Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:35 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: ./Mg2Ge.save/ file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 54 32 9 1561 735 117 Max 55 33 10 1563 752 121 Sum 1945 1177 349 56233 26813 4279 bravais-lattice index = 14 lattice parameter (alat) = 8.5225 a.u. unit-cell volume = 437.7136 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.522526 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 Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Mg 10.00 24.30500 Mg( 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 0.2441860), 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 0.6008064), 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: 56233 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 26813 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 192, 32) NL pseudopotentials 0.06 Mb ( 96, 42) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1563) G-vector shells 0.00 Mb ( 430) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 192, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.04 Mb ( 42, 2, 32) Check: negative/imaginary core charge= -0.000012 0.000000 The potential is recalculated from file : ./Mg2Ge.save/charge-density.dat Starting wfc are 28 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.1 secs Computing kpt #: 2 total cpu time spent up to now is 1.3 secs Computing kpt #: 3 total cpu time spent up to now is 1.5 secs Computing kpt #: 4 total cpu time spent up to now is 1.7 secs Computing kpt #: 5 total cpu time spent up to now is 1.9 secs Computing kpt #: 6 total cpu time spent up to now is 2.0 secs Computing kpt #: 7 total cpu time spent up to now is 2.2 secs Computing kpt #: 8 total cpu time spent up to now is 2.4 secs Computing kpt #: 9 total cpu time spent up to now is 2.5 secs Computing kpt #: 10 total cpu time spent up to now is 2.7 secs Computing kpt #: 11 total cpu time spent up to now is 2.9 secs Computing kpt #: 12 total cpu time spent up to now is 3.1 secs Computing kpt #: 13 total cpu time spent up to now is 3.2 secs Computing kpt #: 14 total cpu time spent up to now is 3.4 secs Computing kpt #: 15 total cpu time spent up to now is 3.6 secs Computing kpt #: 16 total cpu time spent up to now is 3.8 secs Computing kpt #: 17 total cpu time spent up to now is 4.0 secs Computing kpt #: 18 total cpu time spent up to now is 4.2 secs Computing kpt #: 19 total cpu time spent up to now is 4.4 secs Computing kpt #: 20 total cpu time spent up to now is 4.6 secs Computing kpt #: 21 total cpu time spent up to now is 4.8 secs Computing kpt #: 22 total cpu time spent up to now is 5.0 secs Computing kpt #: 23 total cpu time spent up to now is 5.2 secs Computing kpt #: 24 total cpu time spent up to now is 5.4 secs Computing kpt #: 25 total cpu time spent up to now is 5.6 secs Computing kpt #: 26 total cpu time spent up to now is 5.8 secs Computing kpt #: 27 total cpu time spent up to now is 6.0 secs Computing kpt #: 28 total cpu time spent up to now is 6.2 secs Computing kpt #: 29 total cpu time spent up to now is 6.4 secs Computing kpt #: 30 total cpu time spent up to now is 6.6 secs Computing kpt #: 31 total cpu time spent up to now is 6.8 secs Computing kpt #: 32 total cpu time spent up to now is 7.0 secs Computing kpt #: 33 total cpu time spent up to now is 7.2 secs Computing kpt #: 34 total cpu time spent up to now is 7.4 secs Computing kpt #: 35 total cpu time spent up to now is 7.6 secs Computing kpt #: 36 total cpu time spent up to now is 7.8 secs Computing kpt #: 37 total cpu time spent up to now is 8.0 secs Computing kpt #: 38 total cpu time spent up to now is 8.2 secs Computing kpt #: 39 total cpu time spent up to now is 8.4 secs Computing kpt #: 40 total cpu time spent up to now is 8.6 secs Computing kpt #: 41 total cpu time spent up to now is 8.8 secs Computing kpt #: 42 total cpu time spent up to now is 9.0 secs Computing kpt #: 43 total cpu time spent up to 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cpu time spent up to now is 12.5 secs Computing kpt #: 60 total cpu time spent up to now is 12.7 secs Computing kpt #: 61 total cpu time spent up to now is 12.9 secs Computing kpt #: 62 total cpu time spent up to now is 13.0 secs Computing kpt #: 63 total cpu time spent up to now is 13.2 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 14.1 secs Computing kpt #: 69 total cpu time spent up to now is 14.3 secs Computing kpt #: 70 total cpu time spent up to now is 14.4 secs Computing kpt #: 71 total cpu time spent up to now is 14.6 secs Computing kpt #: 72 total cpu time spent up to now is 14.7 secs Computing kpt #: 73 total cpu time spent up to now is 14.9 secs Computing kpt #: 74 total cpu time spent up to now is 15.1 secs Computing kpt #: 75 total cpu time spent up to now is 15.2 secs Computing kpt #: 76 total cpu time spent up to now is 15.4 secs Computing kpt #: 77 total cpu time spent up to now is 15.5 secs Computing kpt #: 78 total cpu time spent up to now is 15.7 secs Computing kpt #: 79 total cpu time spent up to now is 15.8 secs Computing kpt #: 80 total cpu time spent up to now is 16.0 secs Computing kpt #: 81 total cpu time spent up to now is 16.2 secs Computing kpt #: 82 total cpu time spent up to now is 16.3 secs Computing kpt #: 83 total cpu time spent up to now is 16.5 secs Computing kpt #: 84 total cpu time spent up to now is 16.7 secs Computing kpt #: 85 total cpu time spent up to now is 16.8 secs Computing kpt #: 86 total cpu time spent up to now is 17.0 secs Computing kpt #: 87 total cpu time spent up to now is 17.2 secs Computing kpt #: 88 total cpu time spent up to now is 17.3 secs Computing kpt #: 89 total cpu time spent up to now is 17.5 secs Computing kpt #: 90 total cpu time spent up to now is 17.7 secs Computing kpt #: 91 total cpu time spent up to now is 17.9 secs Computing kpt #: 92 total cpu time spent up to now is 18.1 secs Computing kpt #: 93 total cpu time spent up to now is 18.3 secs Computing kpt #: 94 total cpu time spent up to now is 18.4 secs Computing kpt #: 95 total cpu time spent up to now is 18.6 secs Computing kpt #: 96 total cpu time spent up to now is 18.8 secs Computing kpt #: 97 total cpu time spent up to now is 19.0 secs Computing kpt #: 98 total cpu time spent up to now is 19.2 secs Computing kpt #: 99 total cpu time spent up to now is 19.5 secs Computing kpt #: 100 total cpu time spent up to now is 19.7 secs Computing kpt #: 101 total cpu time spent up to now is 19.9 secs Computing kpt #: 102 total cpu time spent up to now is 20.1 secs Computing kpt #: 103 total cpu time spent up to now is 20.3 secs Computing kpt #: 104 total cpu time spent up to now is 20.5 secs Computing kpt #: 105 total cpu time spent up to now is 20.7 secs Computing kpt #: 106 total cpu time spent up to now is 21.0 secs Computing kpt #: 107 total cpu time spent up to now is 21.2 secs Computing kpt #: 108 total cpu time spent up to now is 21.3 secs Computing kpt #: 109 total cpu time spent up to now is 21.5 secs Computing kpt #: 110 total cpu time spent up to now is 21.7 secs Computing kpt #: 111 total cpu time spent up to now is 21.9 secs Computing kpt #: 112 total cpu time spent up to now is 22.1 secs Computing kpt #: 113 total cpu time spent up to now is 22.3 secs Computing kpt #: 114 total cpu time spent up to now is 22.5 secs Computing kpt #: 115 total cpu time spent up to now is 22.7 secs Computing kpt #: 116 total cpu time spent up to now is 22.8 secs Computing kpt #: 117 total cpu time spent up to now is 23.0 secs Computing kpt #: 118 total cpu time spent up to now is 23.2 secs Computing kpt #: 119 total cpu time spent up to now is 23.4 secs Computing kpt #: 120 total cpu time spent up to now is 23.6 secs Computing kpt #: 121 total cpu time spent up to now is 23.8 secs Computing kpt #: 122 total cpu time spent up to now is 24.0 secs Computing kpt #: 123 total cpu time spent up to now is 24.1 secs Computing kpt #: 124 total cpu time spent up to now is 24.3 secs Computing kpt #: 125 total cpu time spent up to now is 24.5 secs Computing kpt #: 126 total cpu time spent up to now is 24.7 secs Computing kpt #: 127 total cpu time spent up to now is 24.9 secs Computing kpt #: 128 total cpu time spent up to now is 25.0 secs Computing kpt #: 129 total cpu time spent up to now is 25.2 secs Computing kpt #: 130 total cpu time spent up to now is 25.4 secs Computing kpt #: 131 total cpu time spent up to now is 25.6 secs Computing kpt #: 132 total cpu time spent up to now is 25.8 secs Computing kpt #: 133 total cpu time spent up to now is 25.9 secs Computing kpt #: 134 total cpu time spent up to now is 26.1 secs Computing kpt #: 135 total cpu time spent up to now is 26.3 secs Computing kpt #: 136 total cpu time spent up to now is 26.5 secs Computing kpt #: 137 total cpu time spent up to now is 26.7 secs Computing kpt #: 138 total cpu time spent up to now is 26.8 secs Computing kpt #: 139 total cpu time spent up to now is 27.0 secs Computing kpt #: 140 total cpu time spent up to now is 27.2 secs Computing kpt #: 141 total cpu time spent up to now is 27.4 secs Computing kpt #: 142 total cpu time spent up to now is 27.5 secs Computing kpt #: 143 total cpu time spent up to now is 27.7 secs Computing kpt #: 144 total cpu time spent up to now is 27.9 secs Computing kpt #: 145 total cpu time spent up to now is 28.1 secs Computing kpt #: 146 total cpu time spent up to now is 28.3 secs Computing kpt #: 147 total cpu time spent up to now is 28.4 secs Computing kpt #: 148 total cpu time spent up to now is 28.6 secs Computing kpt #: 149 total cpu time spent up to now is 28.8 secs Computing kpt #: 150 total cpu time spent up to now is 29.0 secs Computing kpt #: 151 total cpu time spent up to now is 29.2 secs Computing kpt #: 152 total cpu time spent up to now is 29.3 secs Computing kpt #: 153 total cpu time spent up to now is 29.5 secs Computing kpt #: 154 total cpu time spent up to now is 29.7 secs Computing kpt #: 155 total cpu time spent up to now is 29.9 secs Computing kpt #: 156 total cpu time spent up to now is 30.1 secs Computing kpt #: 157 total cpu time spent up to now is 30.2 secs Computing kpt #: 158 total cpu time spent up to now is 30.4 secs Computing kpt #: 159 total cpu time spent up to now is 30.6 secs Computing kpt #: 160 total cpu time spent up to now is 30.8 secs Computing kpt #: 161 total cpu time spent up to now is 30.9 secs Computing kpt #: 162 total cpu time spent up to now is 31.1 secs Computing kpt #: 163 total cpu time spent up to now is 31.3 secs Computing kpt #: 164 total cpu time spent up to now is 31.5 secs Computing kpt #: 165 total cpu time spent up to now is 31.6 secs Computing kpt #: 166 total cpu time spent up to now is 31.8 secs Computing kpt #: 167 total cpu time spent up to now is 32.0 secs Computing kpt #: 168 total cpu time spent up to now is 32.2 secs Computing kpt #: 169 total cpu time spent up to now is 32.3 secs Computing kpt #: 170 total cpu time spent up to now is 32.5 secs Computing kpt #: 171 total cpu time spent up to now is 32.7 secs Computing kpt #: 172 total cpu time spent up to now is 32.9 secs Computing kpt #: 173 total cpu time spent up to now is 33.1 secs Computing kpt #: 174 total cpu time spent up to now is 33.3 secs Computing kpt #: 175 total cpu time spent up to now is 33.5 secs Computing kpt #: 176 total cpu time spent up to now is 33.6 secs Computing kpt #: 177 total cpu time spent up to now is 33.8 secs Computing kpt #: 178 total cpu time spent up to now is 34.0 secs Computing kpt #: 179 total cpu time spent up to now is 34.2 secs Computing kpt #: 180 total cpu time spent up to now is 34.4 secs Computing kpt #: 181 total cpu time spent up to now is 34.6 secs Computing kpt #: 182 total cpu time spent up to now is 34.8 secs Computing kpt #: 183 total cpu time spent up to now is 35.0 secs Computing kpt #: 184 total cpu time spent up to now is 35.1 secs Computing kpt #: 185 total cpu time spent up to now is 35.3 secs Computing kpt #: 186 total cpu time spent up to now is 35.5 secs Computing kpt #: 187 total cpu time spent up to now is 35.7 secs Computing kpt #: 188 total cpu time spent up to now is 35.9 secs Computing kpt #: 189 total cpu time spent up to now is 36.1 secs Computing kpt #: 190 total cpu time spent up to now is 36.3 secs Computing kpt #: 191 total cpu time spent up to now is 36.5 secs Computing kpt #: 192 total cpu time spent up to now is 36.6 secs Computing kpt #: 193 total cpu time spent up to now is 36.8 secs Computing kpt #: 194 total cpu time spent up to now is 37.0 secs Computing kpt #: 195 total cpu time spent up to now is 37.2 secs Computing kpt #: 196 total cpu time spent up to now is 37.4 secs Computing kpt #: 197 total cpu time spent up to now is 37.6 secs Computing kpt #: 198 total cpu time spent up to now is 37.7 secs Computing kpt #: 199 total cpu time spent up to now is 37.9 secs Computing kpt #: 200 total cpu time spent up to now is 38.1 secs Computing kpt #: 201 total cpu time spent up to now is 38.3 secs Computing kpt #: 202 total cpu time spent up to now is 38.5 secs Computing kpt #: 203 total cpu time spent up to now is 38.7 secs Computing kpt #: 204 total cpu time spent up to now is 38.9 secs Computing kpt #: 205 total cpu time spent up to now is 39.1 secs Computing kpt #: 206 total cpu time spent up to now is 39.3 secs Computing kpt #: 207 total cpu time spent up to now is 39.5 secs Computing kpt #: 208 total cpu time spent up to now is 39.6 secs Computing kpt #: 209 total cpu time spent up to now is 39.8 secs Computing kpt #: 210 total cpu time spent up to now is 40.0 secs Computing kpt #: 211 total cpu time spent up to now is 40.2 secs Computing kpt #: 212 total cpu time spent up to now is 40.4 secs Computing kpt #: 213 total cpu time spent up to now is 40.5 secs Computing kpt #: 214 total cpu time spent up to now is 40.7 secs Computing kpt #: 215 total cpu time spent up to now is 40.9 secs Computing kpt #: 216 total cpu time spent up to now is 41.1 secs Computing kpt #: 217 total cpu time spent up to now is 41.2 secs Computing kpt #: 218 total cpu time spent up to now is 41.4 secs Computing kpt #: 219 total cpu time spent up to now is 41.6 secs Computing kpt #: 220 total cpu time spent up to now is 41.8 secs Computing kpt #: 221 total cpu time spent up to now is 42.0 secs Computing kpt #: 222 total cpu time spent up to now is 42.2 secs Computing kpt #: 223 total cpu time spent up to now is 42.4 secs Computing kpt #: 224 total cpu time spent up to now is 42.6 secs Computing kpt #: 225 total cpu time spent up to now is 42.8 secs Computing kpt #: 226 total cpu time spent up to now is 42.9 secs Computing kpt #: 227 total cpu time spent up to now is 43.1 secs Computing kpt #: 228 total cpu time spent up to now is 43.3 secs Computing kpt #: 229 total cpu time spent up to now is 43.5 secs Computing kpt #: 230 total cpu time spent up to now is 43.7 secs Computing kpt #: 231 total cpu time spent up to now is 43.9 secs Computing kpt #: 232 total cpu time spent up to now is 44.1 secs Computing kpt #: 233 total cpu time spent up to now is 44.3 secs Computing kpt #: 234 total cpu time spent up to now is 44.4 secs Computing kpt #: 235 total cpu time spent up to now is 44.6 secs Computing kpt #: 236 total cpu time spent up to now is 44.8 secs Computing kpt #: 237 total cpu time spent up to now is 45.0 secs Computing kpt #: 238 total cpu time spent up to now is 45.1 secs Computing kpt #: 239 total cpu time spent up to now is 45.3 secs Computing kpt #: 240 total cpu time spent up to now is 45.4 secs Computing kpt #: 241 total cpu time spent up to now is 45.6 secs Computing kpt #: 242 total cpu time spent up to now is 45.8 secs Computing kpt #: 243 total cpu time spent up to now is 45.9 secs Computing kpt #: 244 total cpu time spent up to now is 46.1 secs Computing kpt #: 245 total cpu time spent up to now is 46.2 secs Computing kpt #: 246 total cpu time spent up to now is 46.4 secs Computing kpt #: 247 total cpu time spent up to now is 46.5 secs Computing kpt #: 248 total cpu time spent up to now is 46.7 secs Computing kpt #: 249 total cpu time spent up to now is 46.9 secs Computing kpt #: 250 total cpu time spent up to now is 47.0 secs Computing kpt #: 251 total cpu time spent up to now is 47.2 secs Computing kpt #: 252 total cpu time spent up to now is 47.4 secs Computing kpt #: 253 total cpu time spent up to now is 47.5 secs Computing kpt #: 254 total cpu time spent up to now is 47.7 secs Computing kpt #: 255 total cpu time spent up to now is 47.9 secs Computing kpt #: 256 total cpu time spent up to now is 48.0 secs Computing kpt #: 257 total cpu time spent up to now is 48.2 secs Computing kpt #: 258 total cpu time spent up to now is 48.4 secs Computing kpt #: 259 total cpu time spent up to now is 48.6 secs Computing kpt #: 260 total cpu time spent up to now is 48.7 secs Computing kpt #: 261 total cpu time spent up to now is 48.9 secs Computing kpt #: 262 total cpu time spent up to now is 49.1 secs Computing kpt #: 263 total cpu time spent up to now is 49.3 secs Computing kpt #: 264 total cpu time spent up to now is 49.5 secs Computing kpt #: 265 total cpu time spent up to now is 49.7 secs Computing kpt #: 266 total cpu time spent up to now is 49.8 secs Computing kpt #: 267 total cpu time spent up to now is 50.0 secs Computing kpt #: 268 total cpu time spent up to now is 50.2 secs Computing kpt #: 269 total cpu time spent up to now is 50.4 secs Computing kpt #: 270 total cpu time spent up to now is 50.6 secs Computing kpt #: 271 total cpu time spent up to now is 50.8 secs Computing kpt #: 272 total cpu time spent up to now is 51.0 secs Computing kpt #: 273 total cpu time spent up to now is 51.1 secs Computing kpt #: 274 total cpu time spent up to now is 51.3 secs Computing kpt #: 275 total cpu time spent up to now is 51.5 secs Computing kpt #: 276 total cpu time spent up to now is 51.7 secs Computing kpt #: 277 total cpu time spent up to now is 51.9 secs Computing kpt #: 278 total cpu time spent up to now is 52.1 secs Computing kpt #: 279 total cpu time spent up to now is 52.3 secs Computing kpt #: 280 total cpu time spent up to now is 52.4 secs Computing kpt #: 281 total cpu time spent up to now is 52.6 secs Computing kpt #: 282 total cpu time spent up to now is 52.8 secs Computing kpt #: 283 total cpu time spent up to now is 53.0 secs Computing kpt #: 284 total cpu time spent up to now is 53.2 secs Computing kpt #: 285 total cpu time spent up to now is 53.4 secs Computing kpt #: 286 total cpu time spent up to now is 53.5 secs Computing kpt #: 287 total cpu time spent up to now is 53.7 secs Computing kpt #: 288 total cpu time spent up to now is 53.9 secs Computing kpt #: 289 total cpu time spent up to now is 54.1 secs Computing kpt #: 290 total cpu time spent up to now is 54.3 secs Computing kpt #: 291 total cpu time spent up to now is 54.5 secs Computing kpt #: 292 total cpu time spent up to now is 54.7 secs Computing kpt #: 293 total cpu time spent up to now is 54.9 secs Computing kpt #: 294 total cpu time spent up to now is 55.1 secs Computing kpt #: 295 total cpu time spent up to now is 55.3 secs Computing kpt #: 296 total cpu time spent up to now is 55.4 secs Computing kpt #: 297 total cpu time spent up to now is 55.6 secs Computing kpt #: 298 total cpu time spent up to now is 55.8 secs Computing kpt #: 299 total cpu time spent up to now is 56.0 secs Computing kpt #: 300 total cpu time spent up to now is 56.2 secs Computing kpt #: 301 total cpu time spent up to now is 56.3 secs Computing kpt #: 302 total cpu time spent up to now is 56.5 secs Computing kpt #: 303 total cpu time spent up to now is 56.7 secs Computing kpt #: 304 total cpu time spent up to now is 56.9 secs Computing kpt #: 305 total cpu time spent up to now is 57.0 secs Computing kpt #: 306 total cpu time spent up to now is 57.2 secs Computing kpt #: 307 total cpu time spent up to now is 57.4 secs Computing kpt #: 308 total cpu time spent up to now is 57.6 secs Computing kpt #: 309 total cpu time spent up to now is 57.8 secs Computing kpt #: 310 total cpu time spent up to now is 58.0 secs Computing kpt #: 311 total cpu time spent up to now is 58.2 secs Computing kpt #: 312 total cpu time spent up to now is 58.3 secs Computing kpt #: 313 total cpu time spent up to now is 58.5 secs Computing kpt #: 314 total cpu time spent up to now is 58.7 secs Computing kpt #: 315 total cpu time spent up to now is 58.9 secs Computing kpt #: 316 total cpu time spent up to now is 59.1 secs Computing kpt #: 317 total cpu time spent up to now is 59.3 secs Computing kpt #: 318 total cpu time spent up to now is 59.5 secs Computing kpt #: 319 total cpu time spent up to now is 59.7 secs Computing kpt #: 320 total cpu time spent up to now is 59.9 secs Computing kpt #: 321 total cpu time spent up to now is 60.1 secs Computing kpt #: 322 total cpu time spent up to now is 60.3 secs Computing kpt #: 323 total cpu time spent up to now is 60.5 secs Computing kpt #: 324 total cpu time spent up to now is 60.7 secs Computing kpt #: 325 total cpu time spent up to now is 60.9 secs Computing kpt #: 326 total cpu time spent up to now is 61.1 secs Computing kpt #: 327 total cpu time spent up to now is 61.3 secs Computing kpt #: 328 total cpu time spent up to now is 61.5 secs Computing kpt #: 329 total cpu time spent up to now is 61.7 secs Computing kpt #: 330 total cpu time spent up to now is 61.9 secs Computing kpt #: 331 total cpu time spent up to now is 62.1 secs Computing kpt #: 332 total cpu time spent up to now is 62.3 secs ethr = 4.17E-08, avg # of iterations = 13.6 total cpu time spent up to now is 62.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3383 PWs) bands (ev): -70.3014 -70.3014 -70.2984 -70.2984 -37.2471 -37.2471 -37.2341 -37.2341 -36.9594 -36.9594 -36.9594 -36.9594 -36.9461 -36.9461 -36.9461 -36.9461 -3.9611 -3.9611 5.6583 5.6583 5.8519 5.8519 5.8519 5.8519 6.8626 6.8626 8.5670 8.5670 8.5876 8.5876 8.5876 8.5876 k = 0.0100-0.0058 0.0082 ( 3383 PWs) bands (ev): -70.3014 -70.3014 -70.2984 -70.2984 -37.2471 -37.2471 -37.2341 -37.2341 -36.9594 -36.9594 -36.9594 -36.9594 -36.9461 -36.9461 -36.9461 -36.9461 -3.9600 -3.9600 5.6499 5.6499 5.8373 5.8373 5.8473 5.8473 6.8823 6.8823 8.5682 8.5682 8.5880 8.5880 8.5936 8.5936 k = 0.0200-0.0115 0.0163 ( 3375 PWs) bands (ev): -70.3013 -70.3013 -70.2984 -70.2984 -37.2471 -37.2471 -37.2341 -37.2341 -36.9594 -36.9594 -36.9594 -36.9594 -36.9461 -36.9461 -36.9460 -36.9460 -3.9566 -3.9566 5.6231 5.6231 5.7990 5.7990 5.8339 5.8339 6.9377 6.9377 8.5597 8.5597 8.6015 8.6015 8.6116 8.6116 k = 0.0300-0.0173 0.0245 ( 3363 PWs) bands (ev): -70.3013 -70.3013 -70.2984 -70.2984 -37.2471 -37.2471 -37.2341 -37.2341 -36.9595 -36.9595 -36.9593 -36.9593 -36.9460 -36.9460 -36.9460 -36.9460 -3.9510 -3.9510 5.5741 5.5741 5.7493 5.7493 5.8118 5.8118 7.0202 7.0202 8.5382 8.5382 8.6314 8.6314 8.6413 8.6413 k = 0.0400-0.0231 0.0327 ( 3375 PWs) bands (ev): -70.3013 -70.3013 -70.2984 -70.2984 -37.2471 -37.2471 -37.2341 -37.2341 -36.9595 -36.9595 -36.9593 -36.9593 -36.9461 -36.9461 -36.9460 -36.9460 -3.9430 -3.9430 5.5011 5.5011 5.6988 5.6988 5.7819 5.7819 7.1215 7.1215 8.5070 8.5070 8.6737 8.6737 8.6820 8.6820 k = 0.0500-0.0289 0.0408 ( 3371 PWs) bands (ev): -70.3013 -70.3013 -70.2984 -70.2984 -37.2471 -37.2471 -37.2341 -37.2341 -36.9595 -36.9595 -36.9593 -36.9593 -36.9462 -36.9462 -36.9459 -36.9459 -3.9329 -3.9329 5.4087 5.4087 5.6500 5.6500 5.7447 5.7447 7.2352 7.2352 8.4683 8.4683 8.7270 8.7270 8.7331 8.7331 k = 0.0600-0.0346 0.0490 ( 3371 PWs) bands (ev): -70.3013 -70.3013 -70.2984 -70.2984 -37.2470 -37.2470 -37.2342 -37.2342 -36.9595 -36.9595 -36.9592 -36.9592 -36.9463 -36.9463 -36.9459 -36.9459 -3.9205 -3.9205 5.3036 5.3036 5.6007 5.6007 5.7013 5.7013 7.3567 7.3567 8.4226 8.4226 8.7904 8.7904 8.7939 8.7939 k = 0.0700-0.0404 0.0572 ( 3375 PWs) bands (ev): -70.3013 -70.3013 -70.2984 -70.2984 -37.2470 -37.2470 -37.2342 -37.2342 -36.9596 -36.9596 -36.9591 -36.9591 -36.9464 -36.9464 -36.9458 -36.9458 -3.9059 -3.9059 5.1909 5.1909 5.5494 5.5494 5.6524 5.6524 7.4828 7.4828 8.3707 8.3707 8.8626 8.8626 8.8632 8.8632 k = 0.0800-0.0462 0.0653 ( 3375 PWs) bands (ev): -70.3013 -70.3013 -70.2985 -70.2985 -37.2470 -37.2470 -37.2343 -37.2343 -36.9596 -36.9596 -36.9589 -36.9589 -36.9466 -36.9466 -36.9458 -36.9458 -3.8891 -3.8891 5.0737 5.0737 5.4953 5.4953 5.5990 5.5990 7.6110 7.6110 8.3138 8.3138 8.9406 8.9406 8.9430 8.9430 k = 0.0900-0.0520 0.0735 ( 3375 PWs) bands (ev): -70.3012 -70.3012 -70.2985 -70.2985 -37.2469 -37.2469 -37.2343 -37.2343 -36.9597 -36.9597 -36.9588 -36.9588 -36.9467 -36.9467 -36.9458 -36.9458 -3.8701 -3.8701 4.9539 4.9539 5.4387 5.4387 5.5418 5.5418 7.7391 7.7391 8.2526 8.2526 9.0252 9.0252 9.0306 9.0306 k = 0.1000-0.0577 0.0816 ( 3379 PWs) bands (ev): -70.3012 -70.3012 -70.2985 -70.2985 -37.2469 -37.2469 -37.2344 -37.2344 -36.9598 -36.9598 -36.9586 -36.9586 -36.9469 -36.9469 -36.9458 -36.9458 -3.8489 -3.8489 4.8326 4.8326 5.3796 5.3796 5.4817 5.4817 7.8646 7.8646 8.1878 8.1878 9.1160 9.1160 9.1245 9.1245 k = 0.1100-0.0635 0.0898 ( 3371 PWs) bands (ev): -70.3012 -70.3012 -70.2985 -70.2985 -37.2468 -37.2468 -37.2345 -37.2345 -36.9598 -36.9598 -36.9584 -36.9584 -36.9471 -36.9471 -36.9457 -36.9457 -3.8256 -3.8256 4.7106 4.7106 5.3186 5.3186 5.4192 5.4192 7.9848 7.9848 8.1202 8.1202 9.2125 9.2125 9.2241 9.2241 k = 0.1200-0.0693 0.0980 ( 3371 PWs) bands (ev): -70.3012 -70.3012 -70.2985 -70.2985 -37.2467 -37.2467 -37.2346 -37.2346 -36.9598 -36.9598 -36.9582 -36.9582 -36.9473 -36.9473 -36.9457 -36.9457 -3.8001 -3.8001 4.5884 4.5884 5.2560 5.2560 5.3551 5.3551 8.0504 8.0504 8.0958 8.0958 9.3140 9.3140 9.3286 9.3286 k = 0.1300-0.0751 0.1061 ( 3363 PWs) bands (ev): -70.3011 -70.3011 -70.2986 -70.2986 -37.2466 -37.2466 -37.2346 -37.2346 -36.9599 -36.9599 -36.9579 -36.9579 -36.9475 -36.9475 -36.9456 -36.9456 -3.7726 -3.7726 4.4663 4.4663 5.1924 5.1924 5.2898 5.2898 7.9790 7.9790 8.1929 8.1929 9.4198 9.4198 9.4374 9.4374 k = 0.1400-0.0808 0.1143 ( 3355 PWs) bands (ev): -70.3011 -70.3011 -70.2986 -70.2986 -37.2465 -37.2465 -37.2348 -37.2348 -36.9599 -36.9599 -36.9577 -36.9577 -36.9478 -36.9478 -36.9456 -36.9456 -3.7430 -3.7430 4.3446 4.3446 5.1281 5.1281 5.2238 5.2238 7.9066 7.9066 8.2698 8.2698 9.5294 9.5294 9.5500 9.5500 k = 0.1500-0.0866 0.1225 ( 3363 PWs) bands (ev): -70.3011 -70.3011 -70.2986 -70.2986 -37.2464 -37.2464 -37.2349 -37.2349 -36.9599 -36.9599 -36.9574 -36.9574 -36.9481 -36.9481 -36.9456 -36.9456 -3.7114 -3.7114 4.2235 4.2235 5.0634 5.0634 5.1574 5.1574 7.8335 7.8335 8.3195 8.3195 9.6420 9.6420 9.6659 9.6659 k = 0.1600-0.0924 0.1306 ( 3355 PWs) bands (ev): -70.3011 -70.3011 -70.2986 -70.2986 -37.2463 -37.2463 -37.2350 -37.2350 -36.9600 -36.9600 -36.9571 -36.9571 -36.9484 -36.9484 -36.9455 -36.9455 -3.6778 -3.6778 4.1030 4.1030 4.9987 4.9987 5.0911 5.0911 7.7601 7.7601 8.3363 8.3363 9.7565 9.7565 9.7846 9.7846 k = 0.1700-0.0981 0.1388 ( 3343 PWs) bands (ev): -70.3010 -70.3010 -70.2986 -70.2986 -37.2461 -37.2461 -37.2351 -37.2351 -36.9600 -36.9600 -36.9568 -36.9568 -36.9487 -36.9487 -36.9454 -36.9454 -3.6422 -3.6422 3.9833 3.9833 4.9344 4.9344 5.0252 5.0252 7.6869 7.6869 8.3182 8.3182 9.8703 9.8703 9.9058 9.9058 k = 0.1800-0.1039 0.1470 ( 3343 PWs) bands (ev): -70.3010 -70.3010 -70.2987 -70.2987 -37.2460 -37.2460 -37.2353 -37.2353 -36.9600 -36.9600 -36.9565 -36.9565 -36.9490 -36.9490 -36.9454 -36.9454 -3.6048 -3.6048 3.8644 3.8644 4.8705 4.8705 4.9598 4.9598 7.6140 7.6140 8.2681 8.2681 9.9737 9.9737 10.0268 10.0268 k = 0.1900-0.1097 0.1551 ( 3339 PWs) bands (ev): -70.3010 -70.3010 -70.2987 -70.2987 -37.2459 -37.2459 -37.2354 -37.2354 -36.9601 -36.9601 -36.9562 -36.9562 -36.9493 -36.9493 -36.9454 -36.9454 -3.5656 -3.5656 3.7465 3.7465 4.8073 4.8073 4.8952 4.8952 7.5419 7.5419 8.1927 8.1927 10.0723 10.0723 10.1388 10.1388 k = 0.2000-0.1155 0.1633 ( 3351 PWs) bands (ev): -70.3010 -70.3010 -70.2987 -70.2987 -37.2458 -37.2458 -37.2355 -37.2355 -36.9601 -36.9601 -36.9559 -36.9559 -36.9496 -36.9496 -36.9453 -36.9453 -3.5245 -3.5245 3.6295 3.6295 4.7450 4.7450 4.8316 4.8316 7.4706 7.4706 8.0990 8.0990 10.1844 10.1844 10.2623 10.2623 k = 0.2100-0.1212 0.1715 ( 3351 PWs) bands (ev): -70.3009 -70.3009 -70.2987 -70.2987 -37.2457 -37.2457 -37.2357 -37.2357 -36.9602 -36.9602 -36.9556 -36.9556 -36.9500 -36.9500 -36.9453 -36.9453 -3.4818 -3.4818 3.5136 3.5136 4.6839 4.6839 4.7692 4.7692 7.4005 7.4005 7.9933 7.9933 10.3102 10.3102 10.3910 10.3910 k = 0.2200-0.1270 0.1796 ( 3347 PWs) bands (ev): -70.3009 -70.3009 -70.2988 -70.2988 -37.2455 -37.2455 -37.2358 -37.2358 -36.9602 -36.9602 -36.9553 -36.9553 -36.9503 -36.9503 -36.9452 -36.9452 -3.4374 -3.4374 3.3987 3.3987 4.6240 4.6240 4.7081 4.7081 7.3318 7.3318 7.8802 7.8802 10.4451 10.4451 10.5246 10.5246 k = 0.2300-0.1328 0.1878 ( 3363 PWs) bands (ev): -70.3009 -70.3009 -70.2988 -70.2988 -37.2454 -37.2454 -37.2360 -37.2360 -36.9603 -36.9603 -36.9550 -36.9550 -36.9507 -36.9507 -36.9452 -36.9452 -3.3915 -3.3915 3.2849 3.2849 4.5655 4.5655 4.6485 4.6485 7.2644 7.2644 7.7631 7.7631 10.5838 10.5838 10.6648 10.6648 k = 0.2400-0.1386 0.1960 ( 3359 PWs) bands (ev): -70.3008 -70.3008 -70.2988 -70.2988 -37.2453 -37.2453 -37.2362 -37.2362 -36.9604 -36.9604 -36.9546 -36.9546 -36.9510 -36.9510 -36.9452 -36.9452 -3.3441 -3.3441 3.1723 3.1723 4.5085 4.5085 4.5904 4.5904 7.1988 7.1988 7.6445 7.6445 10.7220 10.7220 10.7966 10.7966 k = 0.2500-0.1443 0.2041 ( 3359 PWs) bands (ev): -70.3008 -70.3008 -70.2989 -70.2989 -37.2452 -37.2452 -37.2363 -37.2363 -36.9604 -36.9604 -36.9543 -36.9543 -36.9513 -36.9513 -36.9451 -36.9451 -3.2953 -3.2953 3.0610 3.0610 4.4531 4.4531 4.5340 4.5340 7.1349 7.1349 7.5259 7.5259 10.8577 10.8577 10.9272 10.9272 k = 0.2600-0.1501 0.2123 ( 3359 PWs) bands (ev): -70.3008 -70.3008 -70.2989 -70.2989 -37.2451 -37.2451 -37.2365 -37.2365 -36.9605 -36.9605 -36.9540 -36.9540 -36.9517 -36.9517 -36.9451 -36.9451 -3.2453 -3.2453 2.9509 2.9509 4.3993 4.3993 4.4793 4.4793 7.0729 7.0729 7.4086 7.4086 10.9914 10.9914 11.0580 11.0580 k = 0.2700-0.1559 0.2205 ( 3351 PWs) bands (ev): -70.3008 -70.3008 -70.2989 -70.2989 -37.2449 -37.2449 -37.2366 -37.2366 -36.9605 -36.9605 -36.9536 -36.9536 -36.9520 -36.9520 -36.9450 -36.9450 -3.1942 -3.1942 2.8423 2.8423 4.3474 4.3474 4.4265 4.4265 7.0129 7.0129 7.2935 7.2935 11.1237 11.1237 11.1891 11.1891 k = 0.2800-0.1617 0.2286 ( 3351 PWs) bands (ev): -70.3007 -70.3007 -70.2990 -70.2990 -37.2448 -37.2448 -37.2368 -37.2368 -36.9606 -36.9606 -36.9532 -36.9532 -36.9524 -36.9524 -36.9450 -36.9450 -3.1420 -3.1420 2.7351 2.7351 4.2972 4.2972 4.3756 4.3756 6.9549 6.9549 7.1814 7.1814 11.2552 11.2552 11.3203 11.3203 k = 0.2900-0.1674 0.2368 ( 3363 PWs) bands (ev): -70.3007 -70.3007 -70.2990 -70.2990 -37.2447 -37.2447 -37.2370 -37.2370 -36.9607 -36.9607 -36.9529 -36.9529 -36.9527 -36.9527 -36.9449 -36.9449 -3.0890 -3.0890 2.6295 2.6295 4.2490 4.2490 4.3266 4.3266 6.8990 6.8990 7.0727 7.0727 11.3861 11.3861 11.4514 11.4514 k = 0.3000-0.1732 0.2449 ( 3355 PWs) bands (ev): -70.3007 -70.3007 -70.2990 -70.2990 -37.2446 -37.2446 -37.2371 -37.2371 -36.9607 -36.9607 -36.9530 -36.9530 -36.9526 -36.9526 -36.9449 -36.9449 -3.0352 -3.0352 2.5257 2.5257 4.2027 4.2027 4.2796 4.2796 6.8454 6.8454 6.9679 6.9679 11.5166 11.5166 11.5826 11.5826 k = 0.3100-0.1790 0.2531 ( 3363 PWs) bands (ev): -70.3006 -70.3006 -70.2991 -70.2991 -37.2445 -37.2445 -37.2372 -37.2372 -36.9608 -36.9608 -36.9533 -36.9533 -36.9523 -36.9523 -36.9448 -36.9448 -2.9810 -2.9810 2.4238 2.4238 4.1585 4.1585 4.2347 4.2347 6.7939 6.7939 6.8671 6.8671 11.6469 11.6469 11.7136 11.7136 k = 0.3200-0.1848 0.2613 ( 3347 PWs) bands (ev): -70.3006 -70.3006 -70.2991 -70.2991 -37.2443 -37.2443 -37.2373 -37.2373 -36.9608 -36.9608 -36.9536 -36.9536 -36.9520 -36.9520 -36.9448 -36.9448 -2.9264 -2.9264 2.3240 2.3240 4.1163 4.1163 4.1919 4.1919 6.7449 6.7449 6.7708 6.7708 11.7769 11.7769 11.8446 11.8446 k = 0.3300-0.1905 0.2694 ( 3347 PWs) bands (ev): -70.3006 -70.3006 -70.2991 -70.2991 -37.2442 -37.2442 -37.2375 -37.2375 -36.9609 -36.9609 -36.9539 -36.9539 -36.9517 -36.9517 -36.9447 -36.9447 -2.8717 -2.8717 2.2265 2.2265 4.0762 4.0762 4.1512 4.1512 6.6791 6.6791 6.6983 6.6983 11.9067 11.9067 11.9753 11.9753 k = 0.3400-0.1963 0.2776 ( 3347 PWs) bands (ev): -70.3005 -70.3005 -70.2991 -70.2991 -37.2441 -37.2441 -37.2376 -37.2376 -36.9609 -36.9609 -36.9542 -36.9542 -36.9514 -36.9514 -36.9447 -36.9447 -2.8171 -2.8171 2.1315 2.1315 4.0383 4.0383 4.1128 4.1128 6.5922 6.5922 6.6541 6.6541 12.0361 12.0361 12.1058 12.1058 k = 0.3500-0.2021 0.2858 ( 3355 PWs) bands (ev): -70.3005 -70.3005 -70.2992 -70.2992 -37.2440 -37.2440 -37.2378 -37.2378 -36.9610 -36.9610 -36.9545 -36.9545 -36.9511 -36.9511 -36.9446 -36.9446 -2.7629 -2.7629 2.0393 2.0393 4.0025 4.0025 4.0765 4.0765 6.5101 6.5101 6.6125 6.6125 12.1651 12.1651 12.2360 12.2360 k = 0.3600-0.2078 0.2939 ( 3363 PWs) bands (ev): -70.3005 -70.3005 -70.2992 -70.2992 -37.2439 -37.2439 -37.2379 -37.2379 -36.9610 -36.9610 -36.9548 -36.9548 -36.9508 -36.9508 -36.9446 -36.9446 -2.7094 -2.7094 1.9501 1.9501 3.9689 3.9689 4.0424 4.0424 6.4330 6.4330 6.5733 6.5733 12.2937 12.2937 12.3658 12.3658 k = 0.3700-0.2136 0.3021 ( 3362 PWs) bands (ev): -70.3005 -70.3005 -70.2992 -70.2992 -37.2438 -37.2438 -37.2381 -37.2381 -36.9611 -36.9611 -36.9550 -36.9550 -36.9505 -36.9505 -36.9446 -36.9446 -2.6569 -2.6569 1.8643 1.8643 3.9375 3.9375 4.0106 4.0106 6.3611 6.3611 6.5367 6.5367 12.4218 12.4218 12.4952 12.4952 k = 0.3800-0.2194 0.3103 ( 3362 PWs) bands (ev): -70.3005 -70.3005 -70.2992 -70.2992 -37.2438 -37.2438 -37.2382 -37.2382 -36.9611 -36.9611 -36.9553 -36.9553 -36.9503 -36.9503 -36.9446 -36.9446 -2.6058 -2.6058 1.7822 1.7822 3.9083 3.9083 3.9811 3.9811 6.2943 6.2943 6.5027 6.5027 12.5492 12.5492 12.6239 12.6239 k = 0.3900-0.2252 0.3184 ( 3362 PWs) bands (ev): -70.3004 -70.3004 -70.2992 -70.2992 -37.2437 -37.2437 -37.2383 -37.2383 -36.9611 -36.9611 -36.9555 -36.9555 -36.9501 -36.9501 -36.9445 -36.9445 -2.5563 -2.5563 1.7043 1.7043 3.8815 3.8815 3.9539 3.9539 6.2328 6.2328 6.4713 6.4713 12.6757 12.6757 12.7519 12.7519 k = 0.4000-0.2309 0.3266 ( 3362 PWs) bands (ev): -70.3004 -70.3004 -70.2993 -70.2993 -37.2436 -37.2436 -37.2384 -37.2384 -36.9612 -36.9612 -36.9557 -36.9557 -36.9499 -36.9499 -36.9445 -36.9445 -2.5090 -2.5090 1.6309 1.6309 3.8569 3.8569 3.9290 3.9290 6.1765 6.1765 6.4426 6.4426 12.8010 12.8010 12.8789 12.8789 k = 0.4100-0.2367 0.3348 ( 3362 PWs) bands (ev): -70.3004 -70.3004 -70.2993 -70.2993 -37.2435 -37.2435 -37.2385 -37.2385 -36.9612 -36.9612 -36.9559 -36.9559 -36.9497 -36.9497 -36.9445 -36.9445 -2.4643 -2.4643 1.5625 1.5625 3.8346 3.8346 3.9064 3.9064 6.1255 6.1255 6.4165 6.4165 12.9246 12.9246 13.0043 13.0043 k = 0.4200-0.2425 0.3429 ( 3342 PWs) bands (ev): -70.3004 -70.3004 -70.2993 -70.2993 -37.2434 -37.2434 -37.2385 -37.2385 -36.9612 -36.9612 -36.9560 -36.9560 -36.9494 -36.9494 -36.9444 -36.9444 -2.4225 -2.4225 1.4995 1.4995 3.8146 3.8146 3.8862 3.8862 6.0799 6.0799 6.3932 6.3932 13.0458 13.0458 13.1276 13.1276 k = 0.4300-0.2483 0.3511 ( 3334 PWs) bands (ev): -70.3004 -70.3004 -70.2993 -70.2993 -37.2434 -37.2434 -37.2386 -37.2386 -36.9613 -36.9613 -36.9561 -36.9561 -36.9493 -36.9493 -36.9444 -36.9444 -2.3841 -2.3841 1.4424 1.4424 3.7969 3.7969 3.8683 3.8683 6.0397 6.0397 6.3725 6.3725 13.1637 13.1637 13.2479 13.2479 k = 0.4400-0.2540 0.3593 ( 3334 PWs) bands (ev): -70.3003 -70.3003 -70.2993 -70.2993 -37.2433 -37.2433 -37.2386 -37.2386 -36.9613 -36.9613 -36.9562 -36.9562 -36.9491 -36.9491 -36.9444 -36.9444 -2.3497 -2.3497 1.3917 1.3917 3.7816 3.7816 3.8528 3.8528 6.0047 6.0047 6.3546 6.3546 13.2769 13.2769 13.3639 13.3639 k = 0.4500-0.2598 0.3674 ( 3330 PWs) bands (ev): -70.3003 -70.3003 -70.2993 -70.2993 -37.2433 -37.2433 -37.2387 -37.2387 -36.9613 -36.9613 -36.9564 -36.9564 -36.9490 -36.9490 -36.9444 -36.9444 -2.3197 -2.3197 1.3479 1.3479 3.7686 3.7686 3.8397 3.8397 5.9751 5.9751 6.3394 6.3394 13.3835 13.3835 13.4736 13.4736 k = 0.4600-0.2656 0.3756 ( 3330 PWs) bands (ev): -70.3003 -70.3003 -70.2993 -70.2993 -37.2432 -37.2432 -37.2387 -37.2387 -36.9613 -36.9613 -36.9564 -36.9564 -36.9489 -36.9489 -36.9444 -36.9444 -2.2944 -2.2944 1.3113 1.3113 3.7580 3.7580 3.8289 3.8289 5.9509 5.9509 6.3269 6.3269 13.4808 13.4808 13.5744 13.5744 k = 0.4700-0.2714 0.3838 ( 3330 PWs) bands (ev): -70.3003 -70.3003 -70.2993 -70.2993 -37.2432 -37.2432 -37.2388 -37.2388 -36.9613 -36.9613 -36.9565 -36.9565 -36.9488 -36.9488 -36.9443 -36.9443 -2.2743 -2.2743 1.2824 1.2824 3.7497 3.7497 3.8206 3.8206 5.9321 5.9321 6.3172 6.3172 13.5649 13.5649 13.6623 13.6623 k = 0.4800-0.2771 0.3919 ( 3330 PWs) bands (ev): -70.3003 -70.3003 -70.2993 -70.2993 -37.2432 -37.2432 -37.2388 -37.2388 -36.9613 -36.9613 -36.9566 -36.9566 -36.9488 -36.9488 -36.9443 -36.9443 -2.2597 -2.2597 1.2615 1.2615 3.7438 3.7438 3.8146 3.8146 5.9186 5.9186 6.3103 6.3103 13.6311 13.6311 13.7320 13.7320 k = 0.4900-0.2829 0.4001 ( 3322 PWs) bands (ev): -70.3003 -70.3003 -70.2993 -70.2993 -37.2432 -37.2432 -37.2388 -37.2388 -36.9613 -36.9613 -36.9566 -36.9566 -36.9487 -36.9487 -36.9443 -36.9443 -2.2509 -2.2509 1.2489 1.2489 3.7403 3.7403 3.8110 3.8110 5.9105 5.9105 6.3061 6.3061 13.6738 13.6738 13.7774 13.7774 k = 0.5000-0.2887 0.4082 ( 3338 PWs) bands (ev): -70.3003 -70.3003 -70.2993 -70.2993 -37.2432 -37.2432 -37.2389 -37.2389 -36.9613 -36.9613 -36.9567 -36.9567 -36.9487 -36.9487 -36.9444 -36.9444 -2.2479 -2.2479 1.2446 1.2446 3.7391 3.7391 3.8098 3.8098 5.9078 5.9078 6.3048 6.3048 13.6887 13.6887 13.7933 13.7933 k = 0.5000-0.2887 0.4082 ( 3338 PWs) bands (ev): -70.3003 -70.3003 -70.2993 -70.2993 -37.2432 -37.2432 -37.2389 -37.2389 -36.9613 -36.9613 -36.9567 -36.9567 -36.9487 -36.9487 -36.9444 -36.9444 -2.2479 -2.2479 1.2446 1.2446 3.7391 3.7391 3.8098 3.8098 5.9078 5.9078 6.3048 6.3048 13.6887 13.6887 13.7933 13.7933 k = 0.5000-0.2771 0.4164 ( 3322 PWs) bands (ev): -70.3003 -70.3003 -70.2993 -70.2993 -37.2432 -37.2432 -37.2388 -37.2388 -36.9613 -36.9613 -36.9566 -36.9566 -36.9487 -36.9487 -36.9443 -36.9443 -2.2478 -2.2478 1.2460 1.2460 3.7337 3.7337 3.8042 3.8042 5.9159 5.9159 6.3140 6.3140 13.6749 13.6749 13.7822 13.7822 k = 0.5000-0.2656 0.4246 ( 3324 PWs) bands (ev): -70.3003 -70.3003 -70.2993 -70.2993 -37.2431 -37.2431 -37.2388 -37.2388 -36.9613 -36.9613 -36.9566 -36.9566 -36.9487 -36.9487 -36.9444 -36.9444 -2.2474 -2.2474 1.2502 1.2502 3.7175 3.7175 3.7879 3.7879 5.9399 5.9399 6.3414 6.3414 13.6201 13.6201 13.7655 13.7655 k = 0.5000-0.2540 0.4327 ( 3332 PWs) bands (ev): -70.3003 -70.3003 -70.2994 -70.2994 -37.2432 -37.2432 -37.2388 -37.2388 -36.9613 -36.9613 -36.9566 -36.9566 -36.9487 -36.9487 -36.9444 -36.9444 -2.2468 -2.2468 1.2572 1.2572 3.6905 3.6905 3.7624 3.7624 5.9791 5.9791 6.3862 6.3862 13.5155 13.5155 13.7597 13.7597 k = 0.5000-0.2425 0.4409 ( 3338 PWs) bands (ev): -70.3003 -70.3003 -70.2994 -70.2994 -37.2431 -37.2431 -37.2389 -37.2389 -36.9612 -36.9612 -36.9566 -36.9566 -36.9487 -36.9487 -36.9444 -36.9444 -2.2460 -2.2460 1.2670 1.2670 3.6529 3.6529 3.7297 3.7297 6.0326 6.0326 6.4470 6.4470 13.3739 13.3739 13.7606 13.7606 k = 0.5000-0.2309 0.4491 ( 3342 PWs) bands (ev): -70.3003 -70.3003 -70.2994 -70.2994 -37.2431 -37.2431 -37.2389 -37.2389 -36.9612 -36.9612 -36.9567 -36.9567 -36.9487 -36.9487 -36.9445 -36.9445 -2.2449 -2.2449 1.2796 1.2796 3.6053 3.6053 3.6918 3.6918 6.0993 6.0993 6.5225 6.5225 13.2073 13.2073 13.7542 13.7542 k = 0.5000-0.2194 0.4572 ( 3338 PWs) bands (ev): -70.3003 -70.3003 -70.2994 -70.2994 -37.2431 -37.2431 -37.2389 -37.2389 -36.9611 -36.9611 -36.9567 -36.9567 -36.9487 -36.9487 -36.9446 -36.9446 -2.2436 -2.2436 1.2950 1.2950 3.5486 3.5486 3.6505 3.6505 6.1779 6.1779 6.6110 6.6110 13.0237 13.0237 13.5808 13.5808 k = 0.5000-0.2078 0.4654 ( 3338 PWs) bands (ev): -70.3003 -70.3003 -70.2994 -70.2994 -37.2430 -37.2430 -37.2390 -37.2390 -36.9610 -36.9610 -36.9567 -36.9567 -36.9487 -36.9487 -36.9447 -36.9447 -2.2422 -2.2422 1.3131 1.3131 3.4845 3.4845 3.6069 3.6069 6.2673 6.2673 6.7112 6.7112 12.8286 12.8286 13.3580 13.3580 k = 0.5000-0.1963 0.4736 ( 3340 PWs) bands (ev): -70.3003 -70.3003 -70.2994 -70.2994 -37.2429 -37.2429 -37.2391 -37.2391 -36.9609 -36.9609 -36.9567 -36.9567 -36.9487 -36.9487 -36.9448 -36.9448 -2.2406 -2.2406 1.3340 1.3340 3.4145 3.4145 3.5619 3.5619 6.3663 6.3663 6.8215 6.8215 12.6257 12.6257 13.1343 13.1343 k = 0.5000-0.1848 0.4817 ( 3340 PWs) bands (ev): -70.3002 -70.3002 -70.2994 -70.2994 -37.2429 -37.2429 -37.2391 -37.2391 -36.9608 -36.9608 -36.9568 -36.9568 -36.9486 -36.9486 -36.9449 -36.9449 -2.2388 -2.2388 1.3577 1.3577 3.3400 3.3400 3.5162 3.5162 6.4740 6.4740 6.9409 6.9409 12.4179 12.4179 12.9112 12.9112 k = 0.5000-0.1732 0.4899 ( 3346 PWs) bands (ev): -70.3002 -70.3002 -70.2994 -70.2994 -37.2428 -37.2428 -37.2392 -37.2392 -36.9607 -36.9607 -36.9568 -36.9568 -36.9486 -36.9486 -36.9451 -36.9451 -2.2370 -2.2370 1.3841 1.3841 3.2622 3.2622 3.4706 3.4706 6.5893 6.5893 7.0682 7.0682 12.2069 12.2069 12.6890 12.6890 k = 0.5000-0.1617 0.4981 ( 3342 PWs) bands (ev): -70.3002 -70.3002 -70.2995 -70.2995 -37.2427 -37.2427 -37.2393 -37.2393 -36.9605 -36.9605 -36.9568 -36.9568 -36.9486 -36.9486 -36.9452 -36.9452 -2.2351 -2.2351 1.4132 1.4132 3.1822 3.1822 3.4256 3.4256 6.7116 6.7116 7.2026 7.2026 11.9944 11.9944 12.4682 12.4682 k = 0.5000-0.1501 0.5062 ( 3346 PWs) bands (ev): -70.3002 -70.3002 -70.2995 -70.2995 -37.2426 -37.2426 -37.2394 -37.2394 -36.9604 -36.9604 -36.9569 -36.9569 -36.9486 -36.9486 -36.9453 -36.9453 -2.2331 -2.2331 1.4451 1.4451 3.1006 3.1006 3.3818 3.3818 6.8401 6.8401 7.3434 7.3434 11.7813 11.7813 12.2488 12.2488 k = 0.5000-0.1386 0.5144 ( 3346 PWs) bands (ev): -70.3002 -70.3002 -70.2995 -70.2995 -37.2425 -37.2425 -37.2395 -37.2395 -36.9602 -36.9602 -36.9570 -36.9570 -36.9485 -36.9485 -36.9455 -36.9455 -2.2311 -2.2311 1.4797 1.4797 3.0183 3.0183 3.3398 3.3398 6.9742 6.9742 7.4899 7.4899 11.5686 11.5686 12.0309 12.0309 k = 0.5000-0.1270 0.5226 ( 3342 PWs) bands (ev): -70.3001 -70.3001 -70.2995 -70.2995 -37.2424 -37.2424 -37.2396 -37.2396 -36.9601 -36.9601 -36.9570 -36.9570 -36.9485 -36.9485 -36.9457 -36.9457 -2.2291 -2.2291 1.5170 1.5170 2.9357 2.9357 3.2998 3.2998 7.1134 7.1134 7.6416 7.6416 11.3570 11.3570 11.8146 11.8146 k = 0.5000-0.1155 0.5307 ( 3344 PWs) bands (ev): -70.3001 -70.3001 -70.2996 -70.2996 -37.2423 -37.2423 -37.2397 -37.2397 -36.9599 -36.9599 -36.9571 -36.9571 -36.9484 -36.9484 -36.9458 -36.9458 -2.2271 -2.2271 1.5569 1.5569 2.8533 2.8533 3.2623 3.2623 7.2569 7.2569 7.7981 7.7981 11.1473 11.1473 11.6000 11.6000 k = 0.5000-0.1039 0.5389 ( 3340 PWs) bands (ev): -70.3001 -70.3001 -70.2996 -70.2996 -37.2422 -37.2422 -37.2398 -37.2398 -36.9597 -36.9597 -36.9572 -36.9572 -36.9483 -36.9483 -36.9460 -36.9460 -2.2252 -2.2252 1.5995 1.5995 2.7716 2.7716 3.2277 3.2277 7.4042 7.4042 7.9590 7.9590 10.9399 10.9399 11.3873 11.3873 k = 0.5000-0.0924 0.5471 ( 3342 PWs) bands (ev): -70.3001 -70.3001 -70.2996 -70.2996 -37.2420 -37.2420 -37.2399 -37.2399 -36.9596 -36.9596 -36.9573 -36.9573 -36.9482 -36.9482 -36.9461 -36.9461 -2.2234 -2.2234 1.6447 1.6447 2.6906 2.6906 3.1960 3.1960 7.5547 7.5547 8.1240 8.1240 10.7357 10.7357 11.1764 11.1764 k = 0.5000-0.0808 0.5552 ( 3346 PWs) bands (ev): -70.3000 -70.3000 -70.2996 -70.2996 -37.2419 -37.2419 -37.2400 -37.2400 -36.9594 -36.9594 -36.9574 -36.9574 -36.9482 -36.9482 -36.9463 -36.9463 -2.2218 -2.2218 1.6925 1.6925 2.6109 2.6109 3.1676 3.1676 7.7074 7.7074 8.2927 8.2927 10.5355 10.5355 10.9674 10.9674 k = 0.5000-0.0693 0.5634 ( 3346 PWs) bands (ev): -70.3000 -70.3000 -70.2997 -70.2997 -37.2418 -37.2418 -37.2402 -37.2402 -36.9592 -36.9592 -36.9575 -36.9575 -36.9481 -36.9481 -36.9465 -36.9465 -2.2203 -2.2203 1.7428 1.7428 2.5325 2.5325 3.1426 3.1426 7.8613 7.8613 8.4651 8.4651 10.3406 10.3406 10.7605 10.7605 k = 0.5000-0.0577 0.5715 ( 3342 PWs) bands (ev): -70.3000 -70.3000 -70.2997 -70.2997 -37.2417 -37.2417 -37.2403 -37.2403 -36.9591 -36.9591 -36.9576 -36.9576 -36.9480 -36.9480 -36.9466 -36.9466 -2.2190 -2.2190 1.7956 1.7956 2.4558 2.4558 3.1213 3.1213 8.0147 8.0147 8.6409 8.6409 10.1525 10.1525 10.5557 10.5557 k = 0.5000-0.0462 0.5797 ( 3350 PWs) bands (ev): -70.3000 -70.3000 -70.2997 -70.2997 -37.2415 -37.2415 -37.2404 -37.2404 -36.9589 -36.9589 -36.9577 -36.9577 -36.9479 -36.9479 -36.9468 -36.9468 -2.2179 -2.2179 1.8508 1.8508 2.3808 2.3808 3.1036 3.1036 8.1646 8.1646 8.8199 8.8199 9.9741 9.9741 10.3530 10.3530 k = 0.5000-0.0346 0.5879 ( 3348 PWs) bands (ev): -70.2999 -70.2999 -70.2997 -70.2997 -37.2414 -37.2414 -37.2406 -37.2406 -36.9587 -36.9587 -36.9578 -36.9578 -36.9478 -36.9478 -36.9470 -36.9470 -2.2170 -2.2170 1.9083 1.9083 2.3078 2.3078 3.0898 3.0898 8.3063 8.3063 9.0019 9.0019 9.8103 9.8103 10.1527 10.1527 k = 0.5000-0.0231 0.5960 ( 3348 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2413 -37.2413 -37.2407 -37.2407 -36.9586 -36.9586 -36.9579 -36.9579 -36.9477 -36.9477 -36.9471 -36.9471 -2.2164 -2.2164 1.9678 1.9678 2.2373 2.2373 3.0799 3.0799 8.4305 8.4305 9.1869 9.1869 9.6703 9.6703 9.9547 9.9547 k = 0.5000-0.0115 0.6042 ( 3340 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2411 -37.2411 -37.2408 -37.2408 -36.9584 -36.9584 -36.9581 -36.9581 -36.9475 -36.9475 -36.9473 -36.9473 -2.2160 -2.2160 2.0280 2.0280 2.1704 2.1704 3.0739 3.0739 8.5209 8.5209 9.3745 9.3745 9.5705 9.5705 9.7593 9.7593 k = 0.5000-0.0000 0.6124 ( 3316 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2409 -37.2409 -37.2409 -37.2409 -36.9583 -36.9583 -36.9581 -36.9581 -36.9474 -36.9474 -36.9473 -36.9473 -2.2159 -2.2159 2.0718 2.0718 2.1244 2.1244 3.0720 3.0720 8.5552 8.5552 9.5326 9.5326 9.5515 9.5515 9.5803 9.5803 k = 0.5000-0.0000 0.6124 ( 3316 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2409 -37.2409 -37.2409 -37.2409 -36.9583 -36.9583 -36.9581 -36.9581 -36.9474 -36.9474 -36.9473 -36.9473 -2.2159 -2.2159 2.0718 2.0718 2.1244 2.1244 3.0720 3.0720 8.5552 8.5552 9.5326 9.5326 9.5515 9.5515 9.5803 9.5803 k = 0.4931 0.0120 0.6124 ( 3336 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2410 -37.2410 -37.2409 -37.2409 -36.9583 -36.9583 -36.9581 -36.9581 -36.9475 -36.9475 -36.9473 -36.9473 -2.2165 -2.2165 2.0461 2.0461 2.1495 2.1495 3.0771 3.0771 8.5336 8.5336 9.4139 9.4139 9.5765 9.5765 9.7009 9.7009 k = 0.4861 0.0241 0.6124 ( 3338 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2411 -37.2411 -37.2408 -37.2408 -36.9584 -36.9584 -36.9580 -36.9580 -36.9476 -36.9476 -36.9472 -36.9472 -2.2183 -2.2183 2.0071 2.0071 2.1857 2.1857 3.0935 3.0935 8.4665 8.4665 9.3010 9.3010 9.6371 9.6371 9.8370 9.8370 k = 0.4792 0.0361 0.6124 ( 3342 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2412 -37.2412 -37.2407 -37.2407 -36.9585 -36.9585 -36.9579 -36.9579 -36.9477 -36.9477 -36.9471 -36.9471 -2.2209 -2.2209 1.9684 1.9684 2.2180 2.2180 3.1222 3.1222 8.3574 8.3574 9.2181 9.2181 9.7185 9.7185 9.9756 9.9756 k = 0.4722 0.0481 0.6124 ( 3340 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2413 -37.2413 -37.2406 -37.2406 -36.9586 -36.9586 -36.9578 -36.9578 -36.9477 -36.9477 -36.9471 -36.9471 -2.2243 -2.2243 1.9316 1.9316 2.2441 2.2441 3.1635 3.1635 8.2178 8.2178 9.1581 9.1581 9.8170 9.8170 10.1163 10.1163 k = 0.4653 0.0601 0.6124 ( 3334 PWs) bands (ev): -70.2999 -70.2999 -70.2997 -70.2997 -37.2414 -37.2414 -37.2405 -37.2405 -36.9587 -36.9587 -36.9577 -36.9577 -36.9478 -36.9478 -36.9470 -36.9470 -2.2283 -2.2283 1.8970 1.8970 2.2634 2.2634 3.2170 3.2170 8.0598 8.0598 9.1129 9.1129 9.9288 9.9288 10.2590 10.2590 k = 0.4583 0.0722 0.6124 ( 3336 PWs) bands (ev): -70.2999 -70.2999 -70.2997 -70.2997 -37.2414 -37.2414 -37.2405 -37.2405 -36.9587 -36.9587 -36.9577 -36.9577 -36.9479 -36.9479 -36.9469 -36.9469 -2.2326 -2.2326 1.8648 1.8648 2.2765 2.2765 3.2816 3.2816 7.8927 7.8927 9.0768 9.0768 10.0509 10.0509 10.4036 10.4036 k = 0.4514 0.0842 0.6124 ( 3336 PWs) bands (ev): -70.2999 -70.2999 -70.2997 -70.2997 -37.2415 -37.2415 -37.2404 -37.2404 -36.9588 -36.9588 -36.9576 -36.9576 -36.9480 -36.9480 -36.9469 -36.9469 -2.2372 -2.2372 1.8351 1.8351 2.2842 2.2842 3.3555 3.3555 7.7223 7.7223 9.0466 9.0466 10.1810 10.1810 10.5500 10.5500 k = 0.4444 0.0962 0.6124 ( 3338 PWs) bands (ev): -70.3000 -70.3000 -70.2997 -70.2997 -37.2416 -37.2416 -37.2403 -37.2403 -36.9589 -36.9589 -36.9575 -36.9575 -36.9480 -36.9480 -36.9468 -36.9468 -2.2419 -2.2419 1.8079 1.8079 2.2877 2.2877 3.4368 3.4368 7.5527 7.5527 9.0207 9.0207 10.3176 10.3176 10.6980 10.6980 k = 0.4375 0.1083 0.6124 ( 3336 PWs) bands (ev): -70.3000 -70.3000 -70.2997 -70.2997 -37.2416 -37.2416 -37.2403 -37.2403 -36.9589 -36.9589 -36.9574 -36.9574 -36.9481 -36.9481 -36.9468 -36.9468 -2.2465 -2.2465 1.7832 1.7832 2.2882 2.2882 3.5233 3.5233 7.3868 7.3868 8.9980 8.9980 10.4595 10.4595 10.8477 10.8477 k = 0.4306 0.1203 0.6124 ( 3340 PWs) bands (ev): -70.3000 -70.3000 -70.2997 -70.2997 -37.2417 -37.2417 -37.2402 -37.2402 -36.9590 -36.9590 -36.9574 -36.9574 -36.9482 -36.9482 -36.9468 -36.9468 -2.2509 -2.2509 1.7611 1.7611 2.2865 2.2865 3.6128 3.6128 7.2268 7.2268 8.9781 8.9781 10.6059 10.6059 10.9987 10.9987 k = 0.4236 0.1323 0.6124 ( 3339 PWs) bands (ev): -70.3000 -70.3000 -70.2997 -70.2997 -37.2417 -37.2417 -37.2402 -37.2402 -36.9590 -36.9590 -36.9573 -36.9573 -36.9482 -36.9482 -36.9467 -36.9467 -2.2551 -2.2551 1.7415 1.7415 2.2836 2.2836 3.7030 3.7030 7.0751 7.0751 8.9607 8.9607 10.7561 10.7561 11.1511 11.1511 k = 0.4167 0.1443 0.6124 ( 3333 PWs) bands (ev): -70.3000 -70.3000 -70.2996 -70.2996 -37.2417 -37.2417 -37.2401 -37.2401 -36.9590 -36.9590 -36.9573 -36.9573 -36.9482 -36.9482 -36.9467 -36.9467 -2.2589 -2.2589 1.7245 1.7245 2.2800 2.2800 3.7913 3.7913 6.9340 6.9340 8.9458 8.9458 10.9096 10.9096 11.3046 11.3046 k = 0.4097 0.1564 0.6124 ( 3337 PWs) bands (ev): -70.3000 -70.3000 -70.2996 -70.2996 -37.2418 -37.2418 -37.2401 -37.2401 -36.9591 -36.9591 -36.9572 -36.9572 -36.9483 -36.9483 -36.9467 -36.9467 -2.2622 -2.2622 1.7101 1.7101 2.2763 2.2763 3.8749 3.8749 6.8061 6.8061 8.9333 8.9333 11.0659 11.0659 11.4589 11.4589 k = 0.4028 0.1684 0.6124 ( 3334 PWs) bands (ev): -70.3000 -70.3000 -70.2996 -70.2996 -37.2418 -37.2418 -37.2401 -37.2401 -36.9591 -36.9591 -36.9572 -36.9572 -36.9483 -36.9483 -36.9467 -36.9467 -2.2650 -2.2650 1.6983 1.6983 2.2729 2.2729 3.9507 3.9507 6.6944 6.6944 8.9230 8.9230 11.2249 11.2249 11.6140 11.6140 k = 0.3958 0.1804 0.6124 ( 3335 PWs) bands (ev): -70.3000 -70.3000 -70.2996 -70.2996 -37.2418 -37.2418 -37.2401 -37.2401 -36.9591 -36.9591 -36.9572 -36.9572 -36.9483 -36.9483 -36.9466 -36.9466 -2.2673 -2.2673 1.6892 1.6892 2.2699 2.2699 4.0151 4.0151 6.6022 6.6022 8.9151 8.9151 11.3859 11.3859 11.7692 11.7692 k = 0.3889 0.1925 0.6124 ( 3332 PWs) bands (ev): -70.3000 -70.3000 -70.2996 -70.2996 -37.2418 -37.2418 -37.2401 -37.2401 -36.9591 -36.9591 -36.9571 -36.9571 -36.9483 -36.9483 -36.9466 -36.9466 -2.2689 -2.2689 1.6826 1.6826 2.2677 2.2677 4.0646 4.0646 6.5329 6.5329 8.9094 8.9094 11.5487 11.5487 11.9237 11.9237 k = 0.3819 0.2045 0.6124 ( 3334 PWs) bands (ev): -70.3000 -70.3000 -70.2996 -70.2996 -37.2418 -37.2418 -37.2401 -37.2401 -36.9591 -36.9591 -36.9571 -36.9571 -36.9483 -36.9483 -36.9466 -36.9466 -2.2699 -2.2699 1.6787 1.6787 2.2663 2.2663 4.0959 4.0959 6.4898 6.4898 8.9060 8.9060 11.7123 11.7123 12.0399 12.0399 k = 0.3750 0.2165 0.6124 ( 3322 PWs) bands (ev): -70.3000 -70.3000 -70.2996 -70.2996 -37.2418 -37.2418 -37.2400 -37.2400 -36.9591 -36.9591 -36.9571 -36.9571 -36.9483 -36.9483 -36.9466 -36.9466 -2.2703 -2.2703 1.6774 1.6774 2.2658 2.2658 4.1066 4.1066 6.4751 6.4751 8.9049 8.9049 11.8541 11.8541 11.9056 11.9056 k = 0.3750 0.2165 0.6124 ( 3322 PWs) bands (ev): -70.3000 -70.3000 -70.2996 -70.2996 -37.2418 -37.2418 -37.2400 -37.2400 -36.9591 -36.9591 -36.9571 -36.9571 -36.9483 -36.9483 -36.9466 -36.9466 -2.2703 -2.2703 1.6774 1.6774 2.2658 2.2658 4.1066 4.1066 6.4751 6.4751 8.9049 8.9049 11.8541 11.8541 11.9056 11.9056 k = 0.3679 0.2124 0.6008 ( 3340 PWs) bands (ev): -70.3000 -70.3000 -70.2997 -70.2997 -37.2417 -37.2417 -37.2402 -37.2402 -36.9589 -36.9589 -36.9572 -36.9572 -36.9483 -36.9483 -36.9469 -36.9469 -2.2804 -2.2804 1.7270 1.7270 2.1916 2.1916 4.1439 4.1439 6.5226 6.5226 9.1257 9.1257 11.7335 11.7335 11.7816 11.7816 k = 0.3608 0.2083 0.5893 ( 3336 PWs) bands (ev): -70.3000 -70.3000 -70.2997 -70.2997 -37.2415 -37.2415 -37.2403 -37.2403 -36.9586 -36.9586 -36.9572 -36.9572 -36.9483 -36.9483 -36.9471 -36.9471 -2.2926 -2.2926 1.7791 1.7791 2.1238 2.1238 4.1829 4.1829 6.5723 6.5723 9.3472 9.3472 11.6160 11.6160 11.6617 11.6617 k = 0.3538 0.2043 0.5777 ( 3338 PWs) bands (ev): -70.2999 -70.2999 -70.2997 -70.2997 -37.2414 -37.2414 -37.2405 -37.2405 -36.9584 -36.9584 -36.9573 -36.9573 -36.9482 -36.9482 -36.9474 -36.9474 -2.3071 -2.3071 1.8333 1.8333 2.0631 2.0631 4.2236 4.2236 6.6242 6.6242 9.5675 9.5675 11.5013 11.5013 11.5482 11.5482 k = 0.3467 0.2002 0.5662 ( 3334 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2412 -37.2412 -37.2406 -37.2406 -36.9581 -36.9581 -36.9573 -36.9573 -36.9482 -36.9482 -36.9477 -36.9477 -2.3240 -2.3240 1.8886 1.8886 2.0107 2.0107 4.2659 4.2659 6.6782 6.6782 9.7835 9.7835 11.3888 11.3888 11.4451 11.4451 k = 0.3396 0.1961 0.5546 ( 3334 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2410 -37.2410 -37.2408 -37.2408 -36.9578 -36.9578 -36.9574 -36.9574 -36.9481 -36.9481 -36.9479 -36.9479 -2.3433 -2.3433 1.9321 1.9321 1.9799 1.9799 4.3097 4.3097 6.7343 6.7343 9.9898 9.9898 11.2776 11.2776 11.3586 11.3586 k = 0.3325 0.1920 0.5430 ( 3328 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2409 -37.2409 -37.2408 -37.2408 -36.9576 -36.9576 -36.9574 -36.9574 -36.9482 -36.9482 -36.9481 -36.9481 -2.3653 -2.3653 1.9126 1.9126 2.0218 2.0218 4.3550 4.3550 6.7925 6.7925 10.1761 10.1761 11.1680 11.1680 11.2990 11.2990 k = 0.3255 0.1879 0.5315 ( 3344 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2411 -37.2411 -37.2407 -37.2407 -36.9576 -36.9576 -36.9572 -36.9572 -36.9486 -36.9486 -36.9480 -36.9480 -2.3899 -2.3899 1.8824 1.8824 2.0844 2.0844 4.4017 4.4017 6.8526 6.8526 10.3244 10.3244 11.0606 11.0606 11.2829 11.2829 k = 0.3184 0.1838 0.5199 ( 3344 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2413 -37.2413 -37.2405 -37.2405 -36.9576 -36.9576 -36.9569 -36.9569 -36.9489 -36.9489 -36.9480 -36.9480 -2.4172 -2.4172 1.8579 1.8579 2.1511 2.1511 4.4496 4.4496 6.9146 6.9146 10.4126 10.4126 10.9561 10.9561 11.1834 11.1834 k = 0.3113 0.1797 0.5084 ( 3346 PWs) bands (ev): -70.2999 -70.2999 -70.2997 -70.2997 -37.2415 -37.2415 -37.2403 -37.2403 -36.9577 -36.9577 -36.9566 -36.9566 -36.9492 -36.9492 -36.9479 -36.9479 -2.4471 -2.4471 1.8406 1.8406 2.2206 2.2206 4.4987 4.4987 6.9784 6.9784 10.4340 10.4340 10.8549 10.8549 11.0689 11.0689 k = 0.3042 0.1757 0.4968 ( 3338 PWs) bands (ev): -70.3000 -70.3000 -70.2997 -70.2997 -37.2416 -37.2416 -37.2401 -37.2401 -36.9577 -36.9577 -36.9562 -36.9562 -36.9495 -36.9495 -36.9478 -36.9478 -2.4796 -2.4796 1.8307 1.8307 2.2928 2.2928 4.5489 4.5489 7.0439 7.0439 10.4059 10.4059 10.7573 10.7573 10.9570 10.9570 k = 0.2972 0.1716 0.4853 ( 3336 PWs) bands (ev): -70.3000 -70.3000 -70.2996 -70.2996 -37.2418 -37.2418 -37.2399 -37.2399 -36.9578 -36.9578 -36.9559 -36.9559 -36.9498 -36.9498 -36.9478 -36.9478 -2.5146 -2.5146 1.8282 1.8282 2.3673 2.3673 4.6000 4.6000 7.1108 7.1108 10.3498 10.3498 10.6636 10.6636 10.8476 10.8476 k = 0.2901 0.1675 0.4737 ( 3348 PWs) bands (ev): -70.3001 -70.3001 -70.2996 -70.2996 -37.2420 -37.2420 -37.2397 -37.2397 -36.9579 -36.9579 -36.9556 -36.9556 -36.9502 -36.9502 -36.9477 -36.9477 -2.5519 -2.5519 1.8331 1.8331 2.4441 2.4441 4.6518 4.6518 7.1792 7.1792 10.2797 10.2797 10.5739 10.5739 10.7409 10.7409 k = 0.2830 0.1634 0.4622 ( 3348 PWs) bands (ev): -70.3001 -70.3001 -70.2996 -70.2996 -37.2422 -37.2422 -37.2395 -37.2395 -36.9579 -36.9579 -36.9553 -36.9553 -36.9505 -36.9505 -36.9477 -36.9477 -2.5915 -2.5915 1.8453 1.8453 2.5233 2.5233 4.7044 4.7044 7.2486 7.2486 10.2031 10.2031 10.4885 10.4885 10.6366 10.6366 k = 0.2759 0.1593 0.4506 ( 3356 PWs) bands (ev): -70.3002 -70.3002 -70.2995 -70.2995 -37.2424 -37.2424 -37.2393 -37.2393 -36.9580 -36.9580 -36.9549 -36.9549 -36.9509 -36.9509 -36.9476 -36.9476 -2.6332 -2.6332 1.8646 1.8646 2.6046 2.6046 4.7574 4.7574 7.3190 7.3190 10.1240 10.1240 10.4074 10.4074 10.5347 10.5347 k = 0.2689 0.1552 0.4391 ( 3356 PWs) bands (ev): -70.3002 -70.3002 -70.2995 -70.2995 -37.2426 -37.2426 -37.2391 -37.2391 -36.9581 -36.9581 -36.9546 -36.9546 -36.9512 -36.9512 -36.9476 -36.9476 -2.6766 -2.6766 1.8910 1.8910 2.6880 2.6880 4.8108 4.8108 7.3901 7.3901 10.0448 10.0448 10.3307 10.3307 10.4316 10.4316 k = 0.2618 0.1511 0.4275 ( 3360 PWs) bands (ev): -70.3002 -70.3002 -70.2994 -70.2994 -37.2428 -37.2428 -37.2389 -37.2389 -36.9581 -36.9581 -36.9543 -36.9543 -36.9515 -36.9515 -36.9475 -36.9475 -2.7217 -2.7217 1.9241 1.9241 2.7735 2.7735 4.8644 4.8644 7.4615 7.4615 9.9670 9.9670 10.2580 10.2580 10.3290 10.3290 k = 0.2547 0.1471 0.4160 ( 3362 PWs) bands (ev): -70.3003 -70.3003 -70.2994 -70.2994 -37.2429 -37.2429 -37.2388 -37.2388 -36.9582 -36.9582 -36.9540 -36.9540 -36.9518 -36.9518 -36.9475 -36.9475 -2.7682 -2.7682 1.9638 1.9638 2.8611 2.8611 4.9180 4.9180 7.5328 7.5328 9.8918 9.8918 10.1867 10.1867 10.2326 10.2326 k = 0.2476 0.1430 0.4044 ( 3362 PWs) bands (ev): -70.3003 -70.3003 -70.2993 -70.2993 -37.2431 -37.2431 -37.2386 -37.2386 -36.9582 -36.9582 -36.9536 -36.9536 -36.9522 -36.9522 -36.9474 -36.9474 -2.8158 -2.8158 2.0099 2.0099 2.9506 2.9506 4.9713 4.9713 7.6036 7.6036 9.8199 9.8199 10.1082 10.1082 10.1518 10.1518 k = 0.2406 0.1389 0.3928 ( 3356 PWs) bands (ev): -70.3004 -70.3004 -70.2993 -70.2993 -37.2433 -37.2433 -37.2383 -37.2383 -36.9583 -36.9583 -36.9533 -36.9533 -36.9525 -36.9525 -36.9473 -36.9473 -2.8644 -2.8644 2.0622 2.0622 3.0418 3.0418 5.0243 5.0243 7.6733 7.6733 9.7521 9.7521 10.0189 10.0189 10.0655 10.0655 k = 0.2335 0.1348 0.3813 ( 3360 PWs) bands (ev): -70.3004 -70.3004 -70.2993 -70.2993 -37.2435 -37.2435 -37.2381 -37.2381 -36.9584 -36.9584 -36.9529 -36.9529 -36.9529 -36.9529 -36.9473 -36.9473 -2.9137 -2.9137 2.1204 2.1204 3.1349 3.1349 5.0767 5.0767 7.7410 7.7410 9.6892 9.6892 9.9278 9.9278 9.9793 9.9793 k = 0.2264 0.1307 0.3697 ( 3360 PWs) bands (ev): -70.3005 -70.3005 -70.2992 -70.2992 -37.2437 -37.2437 -37.2379 -37.2379 -36.9584 -36.9584 -36.9532 -36.9532 -36.9526 -36.9526 -36.9472 -36.9472 -2.9635 -2.9635 2.1844 2.1844 3.2296 3.2296 5.1283 5.1283 7.8061 7.8061 9.6320 9.6320 9.8385 9.8385 9.8956 9.8956 k = 0.2193 0.1266 0.3582 ( 3360 PWs) bands (ev): -70.3005 -70.3005 -70.2992 -70.2992 -37.2438 -37.2438 -37.2377 -37.2377 -36.9585 -36.9585 -36.9535 -36.9535 -36.9522 -36.9522 -36.9471 -36.9471 -3.0135 -3.0135 2.2538 2.2538 3.3259 3.3259 5.1788 5.1788 7.8676 7.8676 9.5812 9.5812 9.7518 9.7518 9.8146 9.8146 k = 0.2123 0.1226 0.3466 ( 3364 PWs) bands (ev): -70.3006 -70.3006 -70.2991 -70.2991 -37.2440 -37.2440 -37.2375 -37.2375 -36.9586 -36.9586 -36.9539 -36.9539 -36.9519 -36.9519 -36.9471 -36.9471 -3.0636 -3.0636 2.3286 2.3286 3.4237 3.4237 5.2280 5.2280 7.9244 7.9244 9.5375 9.5375 9.6686 9.6686 9.7361 9.7361 k = 0.2052 0.1185 0.3351 ( 3365 PWs) bands (ev): -70.3006 -70.3006 -70.2991 -70.2991 -37.2442 -37.2442 -37.2373 -37.2373 -36.9586 -36.9586 -36.9542 -36.9542 -36.9515 -36.9515 -36.9470 -36.9470 -3.1135 -3.1135 2.4085 2.4085 3.5227 3.5227 5.2758 5.2758 7.9752 7.9752 9.5005 9.5005 9.5901 9.5901 9.6602 9.6602 k = 0.1981 0.1144 0.3235 ( 3373 PWs) bands (ev): -70.3006 -70.3006 -70.2991 -70.2991 -37.2444 -37.2444 -37.2371 -37.2371 -36.9587 -36.9587 -36.9545 -36.9545 -36.9512 -36.9512 -36.9470 -36.9470 -3.1631 -3.1631 2.4933 2.4933 3.6230 3.6230 5.3219 5.3219 8.0188 8.0188 9.4649 9.4649 9.5228 9.5228 9.5869 9.5869 k = 0.1910 0.1103 0.3120 ( 3377 PWs) bands (ev): -70.3007 -70.3007 -70.2990 -70.2990 -37.2446 -37.2446 -37.2369 -37.2369 -36.9588 -36.9588 -36.9549 -36.9549 -36.9509 -36.9509 -36.9469 -36.9469 -3.2122 -3.2122 2.5828 2.5828 3.7244 3.7244 5.3662 5.3662 8.0541 8.0541 9.4125 9.4125 9.4858 9.4858 9.5162 9.5162 k = 0.1840 0.1062 0.3004 ( 3375 PWs) bands (ev): -70.3007 -70.3007 -70.2990 -70.2990 -37.2448 -37.2448 -37.2367 -37.2367 -36.9588 -36.9588 -36.9552 -36.9552 -36.9506 -36.9506 -36.9468 -36.9468 -3.2607 -3.2607 2.6769 2.6769 3.8266 3.8266 5.4084 5.4084 8.0803 8.0803 9.3462 9.3462 9.4481 9.4481 9.4765 9.4765 k = 0.1769 0.1021 0.2889 ( 3375 PWs) bands (ev): -70.3008 -70.3008 -70.2989 -70.2989 -37.2449 -37.2449 -37.2365 -37.2365 -36.9589 -36.9589 -36.9555 -36.9555 -36.9503 -36.9503 -36.9468 -36.9468 -3.3083 -3.3083 2.7753 2.7753 3.9296 3.9296 5.4484 5.4484 8.0970 8.0970 9.2787 9.2787 9.3826 9.3826 9.4820 9.4820 k = 0.1698 0.0980 0.2773 ( 3377 PWs) bands (ev): -70.3008 -70.3008 -70.2989 -70.2989 -37.2451 -37.2451 -37.2364 -37.2364 -36.9589 -36.9589 -36.9558 -36.9558 -36.9499 -36.9499 -36.9467 -36.9467 -3.3549 -3.3549 2.8779 2.8779 4.0331 4.0331 5.4861 5.4861 8.1040 8.1040 9.2133 9.2133 9.3196 9.3196 9.4985 9.4985 k = 0.1627 0.0940 0.2657 ( 3377 PWs) bands (ev): -70.3008 -70.3008 -70.2989 -70.2989 -37.2453 -37.2453 -37.2362 -37.2362 -36.9590 -36.9590 -36.9561 -36.9561 -36.9496 -36.9496 -36.9467 -36.9467 -3.4005 -3.4005 2.9846 2.9846 4.1370 4.1370 5.5213 5.5213 8.1021 8.1021 9.1505 9.1505 9.2592 9.2592 9.5237 9.5237 k = 0.1557 0.0899 0.2542 ( 3367 PWs) bands (ev): -70.3009 -70.3009 -70.2988 -70.2988 -37.2454 -37.2454 -37.2360 -37.2360 -36.9590 -36.9590 -36.9563 -36.9563 -36.9494 -36.9494 -36.9466 -36.9466 -3.4448 -3.4448 3.0952 3.0952 4.2409 4.2409 5.5541 5.5541 8.0922 8.0922 9.0908 9.0908 9.2016 9.2016 9.5550 9.5550 k = 0.1486 0.0858 0.2426 ( 3359 PWs) bands (ev): -70.3009 -70.3009 -70.2988 -70.2988 -37.2455 -37.2455 -37.2358 -37.2358 -36.9590 -36.9590 -36.9566 -36.9566 -36.9490 -36.9490 -36.9465 -36.9465 -3.4878 -3.4878 3.2094 3.2094 4.3447 4.3447 5.5844 5.5844 8.0751 8.0751 9.0343 9.0343 9.1463 9.1463 9.5896 9.5896 k = 0.1415 0.0817 0.2311 ( 3355 PWs) bands (ev): -70.3009 -70.3009 -70.2987 -70.2987 -37.2457 -37.2457 -37.2356 -37.2356 -36.9591 -36.9591 -36.9568 -36.9568 -36.9487 -36.9487 -36.9464 -36.9464 -3.5294 -3.5294 3.3273 3.3273 4.4481 4.4481 5.6121 5.6121 8.0520 8.0520 8.9810 8.9810 9.0937 9.0937 9.6239 9.6239 k = 0.1344 0.0776 0.2195 ( 3355 PWs) bands (ev): -70.3010 -70.3010 -70.2987 -70.2987 -37.2458 -37.2458 -37.2355 -37.2355 -36.9591 -36.9591 -36.9571 -36.9571 -36.9485 -36.9485 -36.9464 -36.9464 -3.5694 -3.5694 3.4485 3.4485 4.5507 4.5507 5.6373 5.6373 8.0240 8.0240 8.9311 8.9311 9.0436 9.0436 9.6539 9.6539 k = 0.1274 0.0735 0.2080 ( 3355 PWs) bands (ev): -70.3010 -70.3010 -70.2987 -70.2987 -37.2460 -37.2460 -37.2353 -37.2353 -36.9592 -36.9592 -36.9573 -36.9573 -36.9482 -36.9482 -36.9463 -36.9463 -3.6079 -3.6079 3.5730 3.5730 4.6522 4.6522 5.6600 5.6600 7.9917 7.9917 8.8847 8.8847 8.9961 8.9961 9.6750 9.6750 k = 0.1203 0.0694 0.1964 ( 3361 PWs) bands (ev): -70.3010 -70.3010 -70.2986 -70.2986 -37.2461 -37.2461 -37.2352 -37.2352 -36.9592 -36.9592 -36.9575 -36.9575 -36.9480 -36.9480 -36.9463 -36.9463 -3.6446 -3.6446 3.7006 3.7006 4.7523 4.7523 5.6805 5.6805 7.9557 7.9557 8.8418 8.8418 8.9512 8.9512 9.6821 9.6821 k = 0.1132 0.0654 0.1849 ( 3361 PWs) bands (ev): -70.3011 -70.3011 -70.2986 -70.2986 -37.2462 -37.2462 -37.2351 -37.2351 -36.9592 -36.9592 -36.9577 -36.9577 -36.9478 -36.9478 -36.9463 -36.9463 -3.6796 -3.6796 3.8310 3.8310 4.8505 4.8505 5.6987 5.6987 7.9164 7.9164 8.8023 8.8023 8.9089 8.9089 9.6707 9.6707 k = 0.1061 0.0613 0.1733 ( 3363 PWs) bands (ev): -70.3011 -70.3011 -70.2986 -70.2986 -37.2463 -37.2463 -37.2349 -37.2349 -36.9593 -36.9593 -36.9580 -36.9580 -36.9475 -36.9475 -36.9462 -36.9462 -3.7127 -3.7127 3.9641 3.9641 4.9465 4.9465 5.7149 5.7149 7.8740 7.8740 8.7664 8.7664 8.8691 8.8691 9.6370 9.6370 k = 0.0991 0.0572 0.1618 ( 3363 PWs) bands (ev): -70.3011 -70.3011 -70.2986 -70.2986 -37.2464 -37.2464 -37.2348 -37.2348 -36.9593 -36.9593 -36.9582 -36.9582 -36.9473 -36.9473 -36.9462 -36.9462 -3.7440 -3.7440 4.0996 4.0996 5.0397 5.0397 5.7291 5.7291 7.8283 7.8283 8.7340 8.7340 8.8319 8.8319 9.5804 9.5804 k = 0.0920 0.0531 0.1502 ( 3367 PWs) bands (ev): -70.3011 -70.3011 -70.2985 -70.2985 -37.2465 -37.2465 -37.2347 -37.2347 -36.9594 -36.9594 -36.9584 -36.9584 -36.9471 -36.9471 -36.9462 -36.9462 -3.7733 -3.7733 4.2373 4.2373 5.1296 5.1296 5.7417 5.7417 7.7791 7.7791 8.7051 8.7051 8.7973 8.7973 9.5029 9.5029 k = 0.0849 0.0490 0.1387 ( 3371 PWs) bands (ev): -70.3012 -70.3012 -70.2985 -70.2985 -37.2466 -37.2466 -37.2346 -37.2346 -36.9594 -36.9594 -36.9585 -36.9585 -36.9470 -36.9470 -36.9461 -36.9461 -3.8006 -3.8006 4.3768 4.3768 5.2158 5.2158 5.7529 5.7529 7.7258 7.7258 8.6798 8.6798 8.7652 8.7652 9.4094 9.4094 k = 0.0778 0.0449 0.1271 ( 3365 PWs) bands (ev): -70.3012 -70.3012 -70.2985 -70.2985 -37.2467 -37.2467 -37.2345 -37.2345 -36.9594 -36.9594 -36.9587 -36.9587 -36.9468 -36.9468 -36.9461 -36.9461 -3.8259 -3.8259 4.5178 4.5178 5.2976 5.2976 5.7628 5.7628 7.6680 7.6680 8.6579 8.6579 8.7359 8.7359 9.3058 9.3058 k = 0.0708 0.0409 0.1155 ( 3369 PWs) bands (ev): -70.3012 -70.3012 -70.2985 -70.2985 -37.2468 -37.2468 -37.2344 -37.2344 -36.9594 -36.9594 -36.9588 -36.9588 -36.9466 -36.9466 -36.9461 -36.9461 -3.8491 -3.8491 4.6597 4.6597 5.3745 5.3745 5.7717 5.7717 7.6047 7.6047 8.6392 8.6392 8.7090 8.7090 9.1976 9.1976 k = 0.0637 0.0368 0.1040 ( 3371 PWs) bands (ev): -70.3012 -70.3012 -70.2985 -70.2985 -37.2469 -37.2469 -37.2343 -37.2343 -36.9595 -36.9595 -36.9590 -36.9590 -36.9465 -36.9465 -36.9460 -36.9460 -3.8702 -3.8702 4.8018 4.8018 5.4458 5.4458 5.7799 5.7799 7.5353 7.5353 8.6237 8.6237 8.6847 8.6847 9.0902 9.0902 k = 0.0566 0.0327 0.0924 ( 3367 PWs) bands (ev): -70.3013 -70.3013 -70.2984 -70.2984 -37.2469 -37.2469 -37.2343 -37.2343 -36.9594 -36.9594 -36.9591 -36.9591 -36.9464 -36.9464 -36.9460 -36.9460 -3.8891 -3.8891 4.9434 4.9434 5.5111 5.5111 5.7879 5.7879 7.4594 7.4594 8.6111 8.6111 8.6631 8.6631 8.9880 8.9880 k = 0.0495 0.0286 0.0809 ( 3367 PWs) bands (ev): -70.3013 -70.3013 -70.2984 -70.2984 -37.2470 -37.2470 -37.2342 -37.2342 -36.9595 -36.9595 -36.9592 -36.9592 -36.9463 -36.9463 -36.9460 -36.9460 -3.9059 -3.9059 5.0831 5.0831 5.5696 5.5696 5.7959 5.7959 7.3768 7.3768 8.6011 8.6011 8.6441 8.6441 8.8941 8.8941 k = 0.0425 0.0245 0.0693 ( 3377 PWs) bands (ev): -70.3013 -70.3013 -70.2984 -70.2984 -37.2470 -37.2470 -37.2342 -37.2342 -36.9595 -36.9595 -36.9593 -36.9593 -36.9462 -36.9462 -36.9460 -36.9460 -3.9205 -3.9205 5.2189 5.2189 5.6212 5.6212 5.8044 5.8044 7.2883 7.2883 8.5933 8.5933 8.6277 8.6277 8.8110 8.8110 k = 0.0354 0.0204 0.0578 ( 3373 PWs) bands (ev): -70.3013 -70.3013 -70.2984 -70.2984 -37.2471 -37.2471 -37.2341 -37.2341 -36.9595 -36.9595 -36.9593 -36.9593 -36.9461 -36.9461 -36.9460 -36.9460 -3.9329 -3.9329 5.3476 5.3476 5.6663 5.6663 5.8138 5.8138 7.1956 7.1956 8.5874 8.5874 8.6140 8.6140 8.7402 8.7402 k = 0.0283 0.0163 0.0462 ( 3367 PWs) bands (ev): -70.3013 -70.3013 -70.2984 -70.2984 -37.2471 -37.2471 -37.2341 -37.2341 -36.9595 -36.9595 -36.9594 -36.9594 -36.9461 -36.9461 -36.9460 -36.9460 -3.9430 -3.9430 5.4637 5.4637 5.7070 5.7070 5.8240 5.8240 7.1020 7.1020 8.5827 8.5827 8.6032 8.6032 8.6827 8.6827 k = 0.0212 0.0123 0.0347 ( 3365 PWs) bands (ev): -70.3013 -70.3013 -70.2984 -70.2984 -37.2471 -37.2471 -37.2341 -37.2341 -36.9594 -36.9594 -36.9594 -36.9594 -36.9461 -36.9461 -36.9460 -36.9460 -3.9509 -3.9509 5.5577 5.5577 5.7483 5.7483 5.8344 5.8344 7.0128 7.0128 8.5786 8.5786 8.5955 8.5955 8.6387 8.6387 k = 0.0142 0.0082 0.0231 ( 3381 PWs) bands (ev): -70.3013 -70.3013 -70.2984 -70.2984 -37.2471 -37.2471 -37.2341 -37.2341 -36.9594 -36.9594 -36.9594 -36.9594 -36.9461 -36.9461 -36.9461 -36.9461 -3.9566 -3.9566 5.6193 5.6193 5.7943 5.7943 5.8434 5.8434 6.9360 6.9360 8.5741 8.5741 8.5907 8.5907 8.6085 8.6085 k = 0.0071 0.0041 0.0116 ( 3383 PWs) bands (ev): -70.3014 -70.3014 -70.2984 -70.2984 -37.2471 -37.2471 -37.2341 -37.2341 -36.9594 -36.9594 -36.9594 -36.9594 -36.9461 -36.9461 -36.9461 -36.9461 -3.9600 -3.9600 5.6496 5.6496 5.8353 5.8353 5.8497 5.8497 6.8822 6.8822 8.5694 8.5694 8.5883 8.5883 8.5922 8.5922 k = 0.0000 0.0000 0.0000 ( 3383 PWs) bands (ev): -70.3014 -70.3014 -70.2984 -70.2984 -37.2471 -37.2471 -37.2341 -37.2341 -36.9594 -36.9594 -36.9594 -36.9594 -36.9461 -36.9461 -36.9461 -36.9461 -3.9611 -3.9611 5.6583 5.6583 5.8519 5.8519 5.8519 5.8519 6.8626 6.8626 8.5670 8.5670 8.5876 8.5876 8.5876 8.5876 k = 0.0000 0.0000 0.0000 ( 3383 PWs) bands (ev): -70.3014 -70.3014 -70.2984 -70.2984 -37.2471 -37.2471 -37.2341 -37.2341 -36.9594 -36.9594 -36.9594 -36.9594 -36.9461 -36.9461 -36.9461 -36.9461 -3.9611 -3.9611 5.6583 5.6583 5.8519 5.8519 5.8519 5.8519 6.8626 6.8626 8.5670 8.5670 8.5876 8.5876 8.5876 8.5876 k = 0.0116 0.0067 0.0047 ( 3383 PWs) bands (ev): -70.3014 -70.3014 -70.2984 -70.2984 -37.2471 -37.2471 -37.2341 -37.2341 -36.9594 -36.9594 -36.9594 -36.9594 -36.9461 -36.9461 -36.9461 -36.9461 -3.9600 -3.9600 5.6494 5.6494 5.8346 5.8346 5.8502 5.8502 6.8824 6.8824 8.5697 8.5697 8.5897 8.5897 8.5906 8.5906 k = 0.0233 0.0134 0.0095 ( 3377 PWs) bands (ev): -70.3013 -70.3013 -70.2984 -70.2984 -37.2471 -37.2471 -37.2341 -37.2341 -36.9594 -36.9594 -36.9594 -36.9594 -36.9461 -36.9461 -36.9460 -36.9460 -3.9565 -3.9565 5.6173 5.6173 5.7937 5.7937 5.8453 5.8453 6.9362 6.9362 8.5780 8.5780 8.5963 8.5963 8.5995 8.5995 k = 0.0349 0.0201 0.0142 ( 3362 PWs) bands (ev): -70.3013 -70.3013 -70.2984 -70.2984 -37.2471 -37.2471 -37.2341 -37.2341 -36.9594 -36.9594 -36.9594 -36.9594 -36.9461 -36.9461 -36.9460 -36.9460 -3.9508 -3.9508 5.5496 5.5496 5.7529 5.7529 5.8373 5.8373 7.0117 7.0117 8.5920 8.5920 8.6082 8.6082 8.6143 8.6143 k = 0.0465 0.0269 0.0190 ( 3362 PWs) bands (ev): -70.3013 -70.3013 -70.2984 -70.2984 -37.2471 -37.2471 -37.2341 -37.2341 -36.9594 -36.9594 -36.9594 -36.9594 -36.9460 -36.9460 -36.9460 -36.9460 -3.9428 -3.9428 5.4459 5.4459 5.7234 5.7234 5.8262 5.8262 7.0968 7.0968 8.6123 8.6123 8.6259 8.6259 8.6345 8.6345 k = 0.0581 0.0336 0.0237 ( 3368 PWs) bands (ev): -70.3013 -70.3013 -70.2984 -70.2984 -37.2471 -37.2471 -37.2341 -37.2341 -36.9594 -36.9594 -36.9594 -36.9594 -36.9461 -36.9461 -36.9460 -36.9460 -3.9325 -3.9325 5.3189 5.3189 5.7005 5.7005 5.8123 5.8123 7.1821 7.1821 8.6401 8.6401 8.6506 8.6506 8.6598 8.6598 k = 0.0698 0.0403 0.0285 ( 3362 PWs) bands (ev): -70.3013 -70.3013 -70.2984 -70.2984 -37.2470 -37.2470 -37.2341 -37.2341 -36.9594 -36.9594 -36.9593 -36.9593 -36.9461 -36.9461 -36.9461 -36.9461 -3.9200 -3.9200 5.1782 5.1782 5.6795 5.6795 5.7957 5.7957 7.2607 7.2607 8.6726 8.6726 8.6873 8.6873 8.6898 8.6898 k = 0.0814 0.0470 0.0332 ( 3368 PWs) bands (ev): -70.3013 -70.3013 -70.2984 -70.2984 -37.2470 -37.2470 -37.2342 -37.2342 -36.9594 -36.9594 -36.9593 -36.9593 -36.9461 -36.9461 -36.9461 -36.9461 -3.9052 -3.9052 5.0295 5.0295 5.6584 5.6584 5.7769 5.7769 7.3279 7.3279 8.7062 8.7062 8.7236 8.7236 8.7406 8.7406 k = 0.0930 0.0537 0.0380 ( 3374 PWs) bands (ev): -70.3013 -70.3013 -70.2985 -70.2985 -37.2469 -37.2469 -37.2343 -37.2343 -36.9593 -36.9593 -36.9592 -36.9592 -36.9462 -36.9462 -36.9462 -36.9462 -3.8882 -3.8882 4.8757 4.8757 5.6364 5.6364 5.7559 5.7559 7.3807 7.3807 8.7423 8.7423 8.7606 8.7606 8.8103 8.8103 k = 0.1047 0.0604 0.0427 ( 3374 PWs) bands (ev): -70.3012 -70.3012 -70.2985 -70.2985 -37.2469 -37.2469 -37.2344 -37.2344 -36.9592 -36.9592 -36.9592 -36.9592 -36.9463 -36.9463 -36.9463 -36.9463 -3.8691 -3.8691 4.7188 4.7188 5.6133 5.6133 5.7332 5.7332 7.4181 7.4181 8.7808 8.7808 8.8001 8.8001 8.8959 8.8959 k = 0.1163 0.0671 0.0475 ( 3368 PWs) bands (ev): -70.3012 -70.3012 -70.2985 -70.2985 -37.2468 -37.2468 -37.2344 -37.2344 -36.9592 -36.9592 -36.9591 -36.9591 -36.9464 -36.9464 -36.9463 -36.9463 -3.8478 -3.8478 4.5600 4.5600 5.5890 5.5890 5.7090 5.7090 7.4407 7.4407 8.8206 8.8206 8.8410 8.8410 8.9963 8.9963 k = 0.1279 0.0738 0.0522 ( 3365 PWs) bands (ev): -70.3012 -70.3012 -70.2985 -70.2985 -37.2467 -37.2467 -37.2345 -37.2345 -36.9591 -36.9591 -36.9590 -36.9590 -36.9465 -36.9465 -36.9464 -36.9464 -3.8243 -3.8243 4.4003 4.4003 5.5638 5.5638 5.6835 5.6835 7.4500 7.4500 8.8608 8.8608 8.8821 8.8821 9.1098 9.1098 k = 0.1395 0.0806 0.0570 ( 3353 PWs) bands (ev): -70.3012 -70.3012 -70.2985 -70.2985 -37.2466 -37.2466 -37.2346 -37.2346 -36.9589 -36.9589 -36.9589 -36.9589 -36.9465 -36.9465 -36.9465 -36.9465 -3.7988 -3.7988 4.2403 4.2403 5.5378 5.5378 5.6571 5.6571 7.4482 7.4482 8.9001 8.9001 8.9223 8.9223 9.2341 9.2341 k = 0.1512 0.0873 0.0617 ( 3353 PWs) bands (ev): -70.3011 -70.3011 -70.2985 -70.2985 -37.2465 -37.2465 -37.2347 -37.2347 -36.9588 -36.9588 -36.9588 -36.9588 -36.9466 -36.9466 -36.9466 -36.9466 -3.7713 -3.7713 4.0806 4.0806 5.5111 5.5111 5.6300 5.6300 7.4375 7.4375 8.9371 8.9371 8.9600 8.9600 9.3669 9.3669 k = 0.1628 0.0940 0.0665 ( 3353 PWs) bands (ev): -70.3011 -70.3011 -70.2986 -70.2986 -37.2464 -37.2464 -37.2348 -37.2348 -36.9587 -36.9587 -36.9587 -36.9587 -36.9468 -36.9468 -36.9467 -36.9467 -3.7418 -3.7418 3.9215 3.9215 5.4840 5.4840 5.6024 5.6024 7.4198 7.4198 8.9706 8.9706 8.9940 8.9940 9.5062 9.5062 k = 0.1744 0.1007 0.0712 ( 3353 PWs) bands (ev): -70.3011 -70.3011 -70.2986 -70.2986 -37.2463 -37.2463 -37.2349 -37.2349 -36.9586 -36.9586 -36.9586 -36.9586 -36.9469 -36.9469 -36.9469 -36.9469 -3.7103 -3.7103 3.7635 3.7635 5.4567 5.4567 5.5745 5.5745 7.3969 7.3969 8.9992 8.9992 9.0228 9.0228 9.6503 9.6503 k = 0.1860 0.1074 0.0760 ( 3347 PWs) bands (ev): -70.3011 -70.3011 -70.2986 -70.2986 -37.2461 -37.2461 -37.2351 -37.2351 -36.9585 -36.9585 -36.9584 -36.9584 -36.9470 -36.9470 -36.9470 -36.9470 -3.6770 -3.6770 3.6068 3.6068 5.4293 5.4293 5.5465 5.5465 7.3701 7.3701 9.0216 9.0216 9.0451 9.0451 9.7975 9.7975 k = 0.1977 0.1141 0.0807 ( 3347 PWs) bands (ev): -70.3010 -70.3010 -70.2986 -70.2986 -37.2460 -37.2460 -37.2352 -37.2352 -36.9583 -36.9583 -36.9583 -36.9583 -36.9472 -36.9472 -36.9472 -36.9472 -3.6420 -3.6420 3.4518 3.4518 5.4020 5.4020 5.5187 5.5187 7.3405 7.3405 9.0367 9.0367 9.0599 9.0599 9.9464 9.9464 k = 0.2093 0.1208 0.0854 ( 3359 PWs) bands (ev): -70.3010 -70.3010 -70.2987 -70.2987 -37.2459 -37.2459 -37.2354 -37.2354 -36.9582 -36.9582 -36.9582 -36.9582 -36.9474 -36.9474 -36.9473 -36.9473 -3.6052 -3.6052 3.2987 3.2987 5.3749 5.3749 5.4911 5.4911 7.3090 7.3090 9.0440 9.0440 9.0667 9.0667 10.0955 10.0955 k = 0.2209 0.1276 0.0902 ( 3374 PWs) bands (ev): -70.3010 -70.3010 -70.2987 -70.2987 -37.2458 -37.2458 -37.2356 -37.2356 -36.9581 -36.9581 -36.9580 -36.9580 -36.9476 -36.9476 -36.9475 -36.9475 -3.5669 -3.5669 3.1478 3.1478 5.3482 5.3482 5.4638 5.4638 7.2763 7.2763 9.0435 9.0435 9.0654 9.0654 10.2430 10.2430 k = 0.2326 0.1343 0.0949 ( 3368 PWs) bands (ev): -70.3009 -70.3009 -70.2988 -70.2988 -37.2456 -37.2456 -37.2357 -37.2357 -36.9580 -36.9580 -36.9579 -36.9579 -36.9477 -36.9477 -36.9476 -36.9476 -3.5270 -3.5270 2.9992 2.9992 5.3220 5.3220 5.4372 5.4372 7.2431 7.2431 9.0355 9.0355 9.0565 9.0565 10.3868 10.3868 k = 0.2442 0.1410 0.0997 ( 3368 PWs) bands (ev): -70.3009 -70.3009 -70.2988 -70.2988 -37.2455 -37.2455 -37.2359 -37.2359 -36.9578 -36.9578 -36.9577 -36.9577 -36.9479 -36.9479 -36.9478 -36.9478 -3.4858 -3.4858 2.8533 2.8533 5.2964 5.2964 5.4111 5.4111 7.2097 7.2097 9.0207 9.0207 9.0407 9.0407 10.5239 10.5239 k = 0.2558 0.1477 0.1044 ( 3365 PWs) bands (ev): -70.3009 -70.3009 -70.2988 -70.2988 -37.2453 -37.2453 -37.2360 -37.2360 -36.9577 -36.9577 -36.9575 -36.9575 -36.9481 -36.9481 -36.9480 -36.9480 -3.4433 -3.4433 2.7103 2.7103 5.2715 5.2715 5.3858 5.3858 7.1766 7.1766 9.0001 9.0001 9.0190 9.0190 10.6498 10.6498 k = 0.2674 0.1544 0.1092 ( 3365 PWs) bands (ev): -70.3008 -70.3008 -70.2989 -70.2989 -37.2451 -37.2451 -37.2362 -37.2362 -36.9575 -36.9575 -36.9573 -36.9573 -36.9483 -36.9483 -36.9482 -36.9482 -3.3997 -3.3997 2.5704 2.5704 5.2474 5.2474 5.3613 5.3613 7.1440 7.1440 8.9748 8.9748 8.9927 8.9927 10.7589 10.7589 k = 0.2791 0.1611 0.1139 ( 3362 PWs) bands (ev): -70.3008 -70.3008 -70.2989 -70.2989 -37.2449 -37.2449 -37.2364 -37.2364 -36.9573 -36.9573 -36.9571 -36.9571 -36.9485 -36.9485 -36.9484 -36.9484 -3.3552 -3.3552 2.4338 2.4338 5.2241 5.2241 5.3377 5.3377 7.1122 7.1122 8.9458 8.9458 8.9627 8.9627 10.8445 10.8445 k = 0.2907 0.1678 0.1187 ( 3362 PWs) bands (ev): -70.3007 -70.3007 -70.2990 -70.2990 -37.2448 -37.2448 -37.2366 -37.2366 -36.9571 -36.9571 -36.9569 -36.9569 -36.9487 -36.9487 -36.9485 -36.9485 -3.3099 -3.3099 2.3008 2.3008 5.2018 5.2018 5.3151 5.3151 7.0813 7.0813 8.9143 8.9143 8.9302 8.9302 10.9019 10.9019 k = 0.3023 0.1745 0.1234 ( 3368 PWs) bands (ev): -70.3007 -70.3007 -70.2990 -70.2990 -37.2446 -37.2446 -37.2368 -37.2368 -36.9570 -36.9570 -36.9568 -36.9568 -36.9489 -36.9489 -36.9488 -36.9488 -3.2641 -3.2641 2.1717 2.1717 5.1804 5.1804 5.2934 5.2934 7.0516 7.0516 8.8810 8.8810 8.8961 8.8961 10.9315 10.9315 k = 0.3140 0.1813 0.1282 ( 3368 PWs) bands (ev): -70.3006 -70.3006 -70.2990 -70.2990 -37.2444 -37.2444 -37.2370 -37.2370 -36.9568 -36.9568 -36.9566 -36.9566 -36.9491 -36.9491 -36.9490 -36.9490 -3.2179 -3.2179 2.0468 2.0468 5.1601 5.1601 5.2729 5.2729 7.0231 7.0231 8.8470 8.8470 8.8613 8.8613 10.9387 10.9387 k = 0.3256 0.1880 0.1329 ( 3368 PWs) bands (ev): -70.3006 -70.3006 -70.2991 -70.2991 -37.2442 -37.2442 -37.2372 -37.2372 -36.9566 -36.9566 -36.9564 -36.9564 -36.9493 -36.9493 -36.9492 -36.9492 -3.1717 -3.1717 1.9263 1.9263 5.1409 5.1409 5.2534 5.2534 6.9961 6.9961 8.8127 8.8127 8.8263 8.8263 10.9303 10.9303 k = 0.3372 0.1947 0.1377 ( 3356 PWs) bands (ev): -70.3006 -70.3006 -70.2991 -70.2991 -37.2440 -37.2440 -37.2374 -37.2374 -36.9563 -36.9563 -36.9561 -36.9561 -36.9496 -36.9496 -36.9494 -36.9494 -3.1256 -3.1256 1.8107 1.8107 5.1228 5.1228 5.2351 5.2351 6.9705 6.9705 8.7789 8.7789 8.7918 8.7918 10.9123 10.9123 k = 0.3488 0.2014 0.1424 ( 3362 PWs) bands (ev): -70.3005 -70.3005 -70.2992 -70.2992 -37.2438 -37.2438 -37.2376 -37.2376 -36.9561 -36.9561 -36.9560 -36.9560 -36.9497 -36.9497 -36.9496 -36.9496 -3.0801 -3.0801 1.7002 1.7002 5.1058 5.1058 5.2179 5.2179 6.9464 6.9464 8.7459 8.7459 8.7582 8.7582 10.8888 10.8888 k = 0.3605 0.2081 0.1472 ( 3356 PWs) bands (ev): -70.3004 -70.3004 -70.2992 -70.2992 -37.2436 -37.2436 -37.2378 -37.2378 -36.9559 -36.9559 -36.9557 -36.9557 -36.9500 -36.9500 -36.9498 -36.9498 -3.0354 -3.0354 1.5951 1.5951 5.0900 5.0900 5.2020 5.2020 6.9239 6.9239 8.7143 8.7143 8.7261 8.7261 10.8625 10.8625 k = 0.3721 0.2148 0.1519 ( 3353 PWs) bands (ev): -70.3004 -70.3004 -70.2993 -70.2993 -37.2433 -37.2433 -37.2381 -37.2381 -36.9556 -36.9556 -36.9555 -36.9555 -36.9502 -36.9502 -36.9501 -36.9501 -2.9919 -2.9919 1.4961 1.4961 5.0754 5.0754 5.1873 5.1873 6.9032 6.9032 8.6843 8.6843 8.6956 8.6956 10.8353 10.8353 k = 0.3837 0.2215 0.1567 ( 3359 PWs) bands (ev): -70.3004 -70.3004 -70.2993 -70.2993 -37.2431 -37.2431 -37.2383 -37.2383 -36.9554 -36.9554 -36.9553 -36.9553 -36.9505 -36.9505 -36.9503 -36.9503 -2.9500 -2.9500 1.4033 1.4033 5.0620 5.0620 5.1738 5.1738 6.8841 6.8841 8.6561 8.6561 8.6670 8.6670 10.8085 10.8085 k = 0.3953 0.2283 0.1614 ( 3359 PWs) bands (ev): -70.3003 -70.3003 -70.2994 -70.2994 -37.2429 -37.2429 -37.2386 -37.2386 -36.9552 -36.9552 -36.9551 -36.9551 -36.9507 -36.9507 -36.9505 -36.9505 -2.9101 -2.9101 1.3173 1.3173 5.0499 5.0499 5.1615 5.1615 6.8667 6.8667 8.6301 8.6301 8.6406 8.6406 10.7828 10.7828 k = 0.4070 0.2350 0.1661 ( 3356 PWs) bands (ev): -70.3003 -70.3003 -70.2994 -70.2994 -37.2427 -37.2427 -37.2388 -37.2388 -36.9550 -36.9550 -36.9548 -36.9548 -36.9510 -36.9510 -36.9508 -36.9508 -2.8727 -2.8727 1.2386 1.2386 5.0390 5.0390 5.1506 5.1506 6.8512 6.8512 8.6064 8.6064 8.6166 8.6166 10.7589 10.7589 k = 0.4186 0.2417 0.1709 ( 3359 PWs) bands (ev): -70.3002 -70.3002 -70.2995 -70.2995 -37.2424 -37.2424 -37.2390 -37.2390 -36.9547 -36.9547 -36.9546 -36.9546 -36.9512 -36.9512 -36.9510 -36.9510 -2.8382 -2.8382 1.1676 1.1676 5.0293 5.0293 5.1409 5.1409 6.8374 6.8374 8.5852 8.5852 8.5950 8.5950 10.7371 10.7371 k = 0.4302 0.2484 0.1756 ( 3359 PWs) bands (ev): -70.3002 -70.3002 -70.2995 -70.2995 -37.2422 -37.2422 -37.2393 -37.2393 -36.9545 -36.9545 -36.9543 -36.9543 -36.9515 -36.9515 -36.9513 -36.9513 -2.8071 -2.8071 1.1048 1.1048 5.0210 5.0210 5.1324 5.1324 6.8254 6.8254 8.5665 8.5665 8.5762 8.5762 10.7178 10.7178 k = 0.4419 0.2551 0.1804 ( 3359 PWs) bands (ev): -70.3001 -70.3001 -70.2996 -70.2996 -37.2420 -37.2420 -37.2395 -37.2395 -36.9542 -36.9542 -36.9541 -36.9541 -36.9517 -36.9517 -36.9515 -36.9515 -2.7798 -2.7798 1.0508 1.0508 5.0139 5.0139 5.1253 5.1253 6.8152 6.8152 8.5506 8.5506 8.5600 8.5600 10.7012 10.7012 k = 0.4535 0.2618 0.1851 ( 3353 PWs) bands (ev): -70.3000 -70.3000 -70.2996 -70.2996 -37.2417 -37.2417 -37.2398 -37.2398 -36.9540 -36.9540 -36.9538 -36.9538 -36.9520 -36.9520 -36.9518 -36.9518 -2.7568 -2.7568 1.0058 1.0058 5.0081 5.0081 5.1195 5.1195 6.8069 6.8069 8.5375 8.5375 8.5467 8.5467 10.6873 10.6873 k = 0.4651 0.2685 0.1899 ( 3347 PWs) bands (ev): -70.3000 -70.3000 -70.2997 -70.2997 -37.2415 -37.2415 -37.2400 -37.2400 -36.9537 -36.9537 -36.9536 -36.9536 -36.9522 -36.9522 -36.9520 -36.9520 -2.7385 -2.7385 0.9704 0.9704 5.0036 5.0036 5.1149 5.1149 6.8004 6.8004 8.5273 8.5273 8.5363 8.5363 10.6765 10.6765 k = 0.4767 0.2752 0.1946 ( 3347 PWs) bands (ev): -70.2999 -70.2999 -70.2997 -70.2997 -37.2412 -37.2412 -37.2403 -37.2403 -36.9534 -36.9534 -36.9533 -36.9533 -36.9525 -36.9525 -36.9523 -36.9523 -2.7252 -2.7252 0.9449 0.9449 5.0003 5.0003 5.1116 5.1116 6.7958 6.7958 8.5198 8.5198 8.5288 8.5288 10.6687 10.6687 k = 0.4884 0.2820 0.1994 ( 3347 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2410 -37.2410 -37.2405 -37.2405 -36.9532 -36.9532 -36.9531 -36.9531 -36.9527 -36.9527 -36.9525 -36.9525 -2.7170 -2.7170 0.9294 0.9294 4.9984 4.9984 5.1097 5.1097 6.7930 6.7930 8.5154 8.5154 8.5243 8.5243 10.6640 10.6640 k = 0.5000 0.2887 0.2041 ( 3354 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2407 -37.2407 -37.2407 -37.2407 -36.9530 -36.9530 -36.9529 -36.9529 -36.9529 -36.9529 -36.9527 -36.9527 -2.7143 -2.7143 0.9242 0.9242 4.9977 4.9977 5.1090 5.1090 6.7921 6.7921 8.5139 8.5139 8.5228 8.5228 10.6624 10.6624 k = 0.5000 0.2887 0.2041 ( 3354 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2407 -37.2407 -37.2407 -37.2407 -36.9530 -36.9530 -36.9529 -36.9529 -36.9529 -36.9529 -36.9527 -36.9527 -2.7143 -2.7143 0.9242 0.9242 4.9977 4.9977 5.1090 5.1090 6.7921 6.7921 8.5139 8.5139 8.5228 8.5228 10.6624 10.6624 k = 0.5040 0.2770 0.2107 ( 3346 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2407 -37.2407 -37.2407 -37.2407 -36.9532 -36.9532 -36.9530 -36.9530 -36.9527 -36.9527 -36.9525 -36.9525 -2.7135 -2.7135 0.9255 0.9255 4.9888 4.9888 5.1003 5.1003 6.8067 6.8067 8.5110 8.5110 8.5251 8.5251 10.6733 10.6733 k = 0.5081 0.2654 0.2173 ( 3340 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2407 -37.2407 -37.2407 -37.2407 -36.9534 -36.9534 -36.9532 -36.9532 -36.9525 -36.9525 -36.9523 -36.9523 -2.7112 -2.7112 0.9292 0.9292 4.9591 4.9591 5.0786 5.0786 6.8486 6.8486 8.4950 8.4950 8.5395 8.5395 10.7056 10.7056 k = 0.5121 0.2538 0.2239 ( 3338 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2407 -37.2407 -37.2407 -37.2407 -36.9537 -36.9537 -36.9535 -36.9535 -36.9522 -36.9522 -36.9521 -36.9521 -2.7073 -2.7073 0.9355 0.9355 4.9034 4.9034 5.0534 5.0534 6.9131 6.9131 8.4690 8.4690 8.5649 8.5649 10.7575 10.7575 k = 0.5161 0.2421 0.2305 ( 3346 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2407 -37.2407 -37.2407 -37.2407 -36.9539 -36.9539 -36.9537 -36.9537 -36.9520 -36.9520 -36.9518 -36.9518 -2.7018 -2.7018 0.9442 0.9442 4.8232 4.8232 5.0285 5.0285 6.9940 6.9940 8.4367 8.4367 8.6004 8.6004 10.8267 10.8267 k = 0.5202 0.2305 0.2370 ( 3347 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2408 -37.2408 -37.2407 -37.2407 -36.9541 -36.9541 -36.9539 -36.9539 -36.9518 -36.9518 -36.9516 -36.9516 -2.6949 -2.6949 0.9555 0.9555 4.7246 4.7246 5.0029 5.0029 7.0845 7.0845 8.4027 8.4027 8.6456 8.6456 10.9101 10.9101 k = 0.5242 0.2188 0.2436 ( 3343 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2407 -37.2407 -37.2407 -37.2407 -36.9544 -36.9544 -36.9542 -36.9542 -36.9515 -36.9515 -36.9514 -36.9514 -2.6864 -2.6864 0.9692 0.9692 4.6134 4.6134 4.9754 4.9754 7.1773 7.1773 8.3723 8.3723 8.7000 8.7000 11.0045 11.0045 k = 0.5282 0.2072 0.2502 ( 3345 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2408 -37.2408 -37.2407 -37.2407 -36.9546 -36.9546 -36.9544 -36.9544 -36.9513 -36.9513 -36.9512 -36.9512 -2.6765 -2.6765 0.9854 0.9854 4.4936 4.4936 4.9455 4.9455 7.2647 7.2647 8.3520 8.3520 8.7633 8.7633 11.1060 11.1060 k = 0.5323 0.1956 0.2568 ( 3345 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2408 -37.2408 -37.2407 -37.2407 -36.9548 -36.9548 -36.9546 -36.9546 -36.9511 -36.9511 -36.9509 -36.9509 -2.6651 -2.6651 1.0040 1.0040 4.3681 4.3681 4.9131 4.9131 7.3380 7.3380 8.3499 8.3499 8.8350 8.8350 11.2099 11.2099 k = 0.5363 0.1839 0.2634 ( 3337 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2408 -37.2408 -37.2407 -37.2407 -36.9550 -36.9550 -36.9548 -36.9548 -36.9509 -36.9509 -36.9507 -36.9507 -2.6524 -2.6524 1.0251 1.0251 4.2388 4.2388 4.8785 4.8785 7.3892 7.3892 8.3737 8.3737 8.9147 8.9147 11.3101 11.3101 k = 0.5403 0.1723 0.2700 ( 3337 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2408 -37.2408 -37.2407 -37.2407 -36.9552 -36.9552 -36.9550 -36.9550 -36.9506 -36.9506 -36.9505 -36.9505 -2.6385 -2.6385 1.0485 1.0485 4.1072 4.1072 4.8420 4.8420 7.4134 7.4134 8.4281 8.4281 9.0018 9.0018 11.3975 11.3975 k = 0.5444 0.1606 0.2766 ( 3339 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2408 -37.2408 -37.2407 -37.2407 -36.9554 -36.9554 -36.9552 -36.9552 -36.9504 -36.9504 -36.9503 -36.9503 -2.6232 -2.6232 1.0744 1.0744 3.9746 3.9746 4.8039 4.8039 7.4113 7.4113 8.5124 8.5124 9.0961 9.0961 11.4590 11.4590 k = 0.5484 0.1490 0.2831 ( 3341 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2408 -37.2408 -37.2407 -37.2407 -36.9557 -36.9557 -36.9554 -36.9554 -36.9502 -36.9502 -36.9501 -36.9501 -2.6069 -2.6069 1.1026 1.1026 3.8418 3.8418 4.7646 4.7646 7.3878 7.3878 8.6215 8.6215 9.1971 9.1971 11.4789 11.4789 k = 0.5524 0.1374 0.2897 ( 3339 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2408 -37.2408 -37.2407 -37.2407 -36.9559 -36.9559 -36.9556 -36.9556 -36.9500 -36.9500 -36.9499 -36.9499 -2.5894 -2.5894 1.1331 1.1331 3.7096 3.7096 4.7243 4.7243 7.3491 7.3491 8.7491 8.7491 9.3044 9.3044 11.4479 11.4479 k = 0.5565 0.1257 0.2963 ( 3344 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2409 -37.2409 -37.2407 -37.2407 -36.9561 -36.9561 -36.9558 -36.9558 -36.9498 -36.9498 -36.9497 -36.9497 -2.5710 -2.5710 1.1659 1.1659 3.5785 3.5785 4.6835 4.6835 7.3005 7.3005 8.8898 8.8898 9.4176 9.4176 11.3715 11.3715 k = 0.5605 0.1141 0.3029 ( 3342 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2409 -37.2409 -37.2407 -37.2407 -36.9563 -36.9563 -36.9560 -36.9560 -36.9497 -36.9497 -36.9494 -36.9494 -2.5517 -2.5517 1.2009 1.2009 3.4491 3.4491 4.6424 4.6424 7.2458 7.2458 9.0394 9.0394 9.5365 9.5365 11.2646 11.2646 k = 0.5645 0.1024 0.3095 ( 3338 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2409 -37.2409 -37.2407 -37.2407 -36.9565 -36.9565 -36.9561 -36.9561 -36.9495 -36.9495 -36.9492 -36.9492 -2.5317 -2.5317 1.2380 1.2380 3.3219 3.3219 4.6013 4.6013 7.1878 7.1878 9.1948 9.1948 9.6608 9.6608 11.1406 11.1406 k = 0.5685 0.0908 0.3161 ( 3342 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2410 -37.2410 -37.2407 -37.2407 -36.9567 -36.9567 -36.9563 -36.9563 -36.9493 -36.9493 -36.9490 -36.9490 -2.5111 -2.5111 1.2772 1.2772 3.1973 3.1973 4.5604 4.5604 7.1281 7.1281 9.3530 9.3530 9.7900 9.7900 11.0089 11.0089 k = 0.5726 0.0792 0.3226 ( 3338 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2410 -37.2410 -37.2407 -37.2407 -36.9569 -36.9569 -36.9564 -36.9564 -36.9492 -36.9492 -36.9488 -36.9488 -2.4900 -2.4900 1.3183 1.3183 3.0758 3.0758 4.5200 4.5200 7.0682 7.0682 9.5110 9.5110 9.9241 9.9241 10.8763 10.8763 k = 0.5766 0.0675 0.3292 ( 3340 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2411 -37.2411 -37.2406 -37.2406 -36.9571 -36.9571 -36.9566 -36.9566 -36.9490 -36.9490 -36.9486 -36.9486 -2.4687 -2.4687 1.3611 1.3611 2.9579 2.9579 4.4803 4.4803 7.0089 7.0089 9.6638 9.6638 10.0627 10.0627 10.7497 10.7497 k = 0.5806 0.0559 0.3358 ( 3338 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2411 -37.2411 -37.2406 -37.2406 -36.9573 -36.9573 -36.9567 -36.9567 -36.9489 -36.9489 -36.9485 -36.9485 -2.4472 -2.4472 1.4055 1.4055 2.8441 2.8441 4.4414 4.4414 6.9507 6.9507 9.8018 9.8018 10.2056 10.2056 10.6398 10.6398 k = 0.5847 0.0442 0.3424 ( 3346 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2412 -37.2412 -37.2406 -37.2406 -36.9575 -36.9575 -36.9568 -36.9568 -36.9488 -36.9488 -36.9483 -36.9483 -2.4258 -2.4258 1.4511 1.4511 2.7350 2.7350 4.4035 4.4035 6.8943 6.8943 9.9037 9.9037 10.3522 10.3522 10.5688 10.5688 k = 0.5887 0.0326 0.3490 ( 3340 PWs) bands (ev): -70.2999 -70.2999 -70.2997 -70.2997 -37.2412 -37.2412 -37.2406 -37.2406 -36.9577 -36.9577 -36.9569 -36.9569 -36.9487 -36.9487 -36.9481 -36.9481 -2.4047 -2.4047 1.4976 1.4976 2.6314 2.6314 4.3668 4.3668 6.8400 6.8400 9.9354 9.9354 10.5014 10.5014 10.5722 10.5722 k = 0.5927 0.0210 0.3556 ( 3334 PWs) bands (ev): -70.2999 -70.2999 -70.2997 -70.2997 -37.2413 -37.2413 -37.2405 -37.2405 -36.9578 -36.9578 -36.9569 -36.9569 -36.9486 -36.9486 -36.9479 -36.9479 -2.3841 -2.3841 1.5441 1.5441 2.5342 2.5342 4.3314 4.3314 6.7879 6.7879 9.8878 9.8878 10.6416 10.6416 10.6701 10.6701 k = 0.5968 0.0093 0.3622 ( 3336 PWs) bands (ev): -70.2999 -70.2999 -70.2997 -70.2997 -37.2413 -37.2413 -37.2405 -37.2405 -36.9580 -36.9580 -36.9570 -36.9570 -36.9485 -36.9485 -36.9477 -36.9477 -2.3643 -2.3643 1.5898 1.5898 2.4447 2.4447 4.2975 4.2975 6.7385 6.7385 9.7921 9.7921 10.7812 10.7812 10.8230 10.8230 k = 0.6008-0.0023 0.3687 ( 3342 PWs) bands (ev): -70.2999 -70.2999 -70.2997 -70.2997 -37.2414 -37.2414 -37.2404 -37.2404 -36.9582 -36.9582 -36.9571 -36.9571 -36.9485 -36.9485 -36.9476 -36.9476 -2.3456 -2.3456 1.6329 1.6329 2.3648 2.3648 4.2650 4.2650 6.6918 6.6918 9.6751 9.6751 10.9388 10.9388 10.9845 10.9845 k = 0.6048-0.0140 0.3753 ( 3334 PWs) bands (ev): -70.3000 -70.3000 -70.2997 -70.2997 -37.2414 -37.2414 -37.2404 -37.2404 -36.9583 -36.9583 -36.9571 -36.9571 -36.9484 -36.9484 -36.9474 -36.9474 -2.3281 -2.3281 1.6711 1.6711 2.2973 2.2973 4.2341 4.2341 6.6479 6.6479 9.5492 9.5492 11.1057 11.1057 11.1503 11.1503 k = 0.6089-0.0256 0.3819 ( 3334 PWs) bands (ev): -70.3000 -70.3000 -70.2997 -70.2997 -37.2415 -37.2415 -37.2403 -37.2403 -36.9585 -36.9585 -36.9571 -36.9571 -36.9484 -36.9484 -36.9472 -36.9472 -2.3122 -2.3122 1.7005 1.7005 2.2463 2.2463 4.2050 4.2050 6.6070 6.6070 9.4198 9.4198 11.2756 11.2756 11.3190 11.3190 k = 0.6129-0.0372 0.3885 ( 3334 PWs) bands (ev): -70.3000 -70.3000 -70.2997 -70.2997 -37.2416 -37.2416 -37.2403 -37.2403 -36.9587 -36.9587 -36.9572 -36.9572 -36.9483 -36.9483 -36.9471 -36.9471 -2.2982 -2.2982 1.7167 1.7167 2.2166 2.2166 4.1776 4.1776 6.5692 6.5692 9.2895 9.2895 11.4444 11.4444 11.4884 11.4884 k = 0.6169-0.0489 0.3951 ( 3336 PWs) bands (ev): -70.3000 -70.3000 -70.2997 -70.2997 -37.2417 -37.2417 -37.2402 -37.2402 -36.9588 -36.9588 -36.9572 -36.9572 -36.9483 -36.9483 -36.9469 -36.9469 -2.2863 -2.2863 1.7167 1.7167 2.2112 2.2112 4.1520 4.1520 6.5346 6.5346 9.1598 9.1598 11.6071 11.6071 11.6533 11.6533 k = 0.6210-0.0605 0.4017 ( 3334 PWs) bands (ev): -70.3000 -70.3000 -70.2996 -70.2996 -37.2418 -37.2418 -37.2401 -37.2401 -36.9590 -36.9590 -36.9571 -36.9571 -36.9483 -36.9483 -36.9468 -36.9468 -2.2769 -2.2769 1.7020 1.7020 2.2292 2.2292 4.1283 4.1283 6.5032 6.5032 9.0314 9.0314 11.7525 11.7525 11.8012 11.8012 k = 0.6250-0.0722 0.4082 ( 3322 PWs) bands (ev): -70.3000 -70.3000 -70.2996 -70.2996 -37.2418 -37.2418 -37.2400 -37.2400 -36.9591 -36.9591 -36.9571 -36.9571 -36.9483 -36.9483 -36.9466 -36.9466 -2.2703 -2.2703 1.6774 1.6774 2.2658 2.2658 4.1066 4.1066 6.4751 6.4751 8.9049 8.9049 11.8541 11.8541 11.9056 11.9056 k = 0.6250-0.0722 0.4082 ( 3322 PWs) bands (ev): -70.3000 -70.3000 -70.2996 -70.2996 -37.2418 -37.2418 -37.2400 -37.2400 -36.9591 -36.9591 -36.9571 -36.9571 -36.9483 -36.9483 -36.9466 -36.9466 -2.2703 -2.2703 1.6774 1.6774 2.2658 2.2658 4.1066 4.1066 6.4751 6.4751 8.9049 8.9049 11.8541 11.8541 11.9056 11.9056 k = 0.6181-0.0682 0.4196 ( 3334 PWs) bands (ev): -70.3000 -70.3000 -70.2996 -70.2996 -37.2418 -37.2418 -37.2401 -37.2401 -36.9591 -36.9591 -36.9571 -36.9571 -36.9483 -36.9483 -36.9466 -36.9466 -2.2699 -2.2699 1.6787 1.6787 2.2663 2.2663 4.0959 4.0959 6.4898 6.4898 8.9060 8.9060 11.7123 11.7123 12.0399 12.0399 k = 0.6111-0.0642 0.4309 ( 3332 PWs) bands (ev): -70.3000 -70.3000 -70.2996 -70.2996 -37.2418 -37.2418 -37.2401 -37.2401 -36.9591 -36.9591 -36.9571 -36.9571 -36.9483 -36.9483 -36.9466 -36.9466 -2.2689 -2.2689 1.6826 1.6826 2.2677 2.2677 4.0646 4.0646 6.5329 6.5329 8.9094 8.9094 11.5487 11.5487 11.9237 11.9237 k = 0.6042-0.0601 0.4423 ( 3335 PWs) bands (ev): -70.3000 -70.3000 -70.2996 -70.2996 -37.2418 -37.2418 -37.2401 -37.2401 -36.9591 -36.9591 -36.9572 -36.9572 -36.9483 -36.9483 -36.9466 -36.9466 -2.2673 -2.2673 1.6892 1.6892 2.2699 2.2699 4.0151 4.0151 6.6022 6.6022 8.9151 8.9151 11.3859 11.3859 11.7692 11.7692 k = 0.5972-0.0561 0.4536 ( 3334 PWs) bands (ev): -70.3000 -70.3000 -70.2996 -70.2996 -37.2418 -37.2418 -37.2401 -37.2401 -36.9591 -36.9591 -36.9572 -36.9572 -36.9483 -36.9483 -36.9467 -36.9467 -2.2650 -2.2650 1.6983 1.6983 2.2729 2.2729 3.9507 3.9507 6.6944 6.6944 8.9230 8.9230 11.2249 11.2249 11.6140 11.6140 k = 0.5903-0.0521 0.4649 ( 3337 PWs) bands (ev): -70.3000 -70.3000 -70.2996 -70.2996 -37.2418 -37.2418 -37.2401 -37.2401 -36.9591 -36.9591 -36.9572 -36.9572 -36.9483 -36.9483 -36.9467 -36.9467 -2.2622 -2.2622 1.7101 1.7101 2.2763 2.2763 3.8749 3.8749 6.8061 6.8061 8.9333 8.9333 11.0659 11.0659 11.4589 11.4589 k = 0.5833-0.0481 0.4763 ( 3333 PWs) bands (ev): -70.3000 -70.3000 -70.2996 -70.2996 -37.2417 -37.2417 -37.2401 -37.2401 -36.9590 -36.9590 -36.9573 -36.9573 -36.9482 -36.9482 -36.9467 -36.9467 -2.2589 -2.2589 1.7245 1.7245 2.2800 2.2800 3.7913 3.7913 6.9340 6.9340 8.9458 8.9458 10.9096 10.9096 11.3046 11.3046 k = 0.5764-0.0441 0.4876 ( 3339 PWs) bands (ev): -70.3000 -70.3000 -70.2997 -70.2997 -37.2417 -37.2417 -37.2402 -37.2402 -36.9590 -36.9590 -36.9573 -36.9573 -36.9482 -36.9482 -36.9467 -36.9467 -2.2551 -2.2551 1.7415 1.7415 2.2836 2.2836 3.7030 3.7030 7.0751 7.0751 8.9607 8.9607 10.7561 10.7561 11.1511 11.1511 k = 0.5694-0.0401 0.4990 ( 3340 PWs) bands (ev): -70.3000 -70.3000 -70.2997 -70.2997 -37.2417 -37.2417 -37.2402 -37.2402 -36.9590 -36.9590 -36.9574 -36.9574 -36.9482 -36.9482 -36.9468 -36.9468 -2.2509 -2.2509 1.7611 1.7611 2.2865 2.2865 3.6128 3.6128 7.2268 7.2268 8.9781 8.9781 10.6059 10.6059 10.9987 10.9987 k = 0.5625-0.0361 0.5103 ( 3336 PWs) bands (ev): -70.3000 -70.3000 -70.2997 -70.2997 -37.2416 -37.2416 -37.2403 -37.2403 -36.9589 -36.9589 -36.9574 -36.9574 -36.9481 -36.9481 -36.9468 -36.9468 -2.2465 -2.2465 1.7832 1.7832 2.2882 2.2882 3.5233 3.5233 7.3868 7.3868 8.9980 8.9980 10.4595 10.4595 10.8477 10.8477 k = 0.5556-0.0321 0.5217 ( 3338 PWs) bands (ev): -70.3000 -70.3000 -70.2997 -70.2997 -37.2416 -37.2416 -37.2403 -37.2403 -36.9589 -36.9589 -36.9575 -36.9575 -36.9480 -36.9480 -36.9468 -36.9468 -2.2419 -2.2419 1.8079 1.8079 2.2877 2.2877 3.4368 3.4368 7.5527 7.5527 9.0207 9.0207 10.3176 10.3176 10.6980 10.6980 k = 0.5486-0.0281 0.5330 ( 3336 PWs) bands (ev): -70.2999 -70.2999 -70.2997 -70.2997 -37.2415 -37.2415 -37.2404 -37.2404 -36.9588 -36.9588 -36.9576 -36.9576 -36.9480 -36.9480 -36.9469 -36.9469 -2.2372 -2.2372 1.8351 1.8351 2.2842 2.2842 3.3555 3.3555 7.7223 7.7223 9.0466 9.0466 10.1810 10.1810 10.5500 10.5500 k = 0.5417-0.0241 0.5443 ( 3336 PWs) bands (ev): -70.2999 -70.2999 -70.2997 -70.2997 -37.2414 -37.2414 -37.2405 -37.2405 -36.9587 -36.9587 -36.9577 -36.9577 -36.9479 -36.9479 -36.9469 -36.9469 -2.2326 -2.2326 1.8648 1.8648 2.2765 2.2765 3.2816 3.2816 7.8927 7.8927 9.0768 9.0768 10.0509 10.0509 10.4036 10.4036 k = 0.5347-0.0200 0.5557 ( 3334 PWs) bands (ev): -70.2999 -70.2999 -70.2997 -70.2997 -37.2414 -37.2414 -37.2405 -37.2405 -36.9587 -36.9587 -36.9577 -36.9577 -36.9478 -36.9478 -36.9470 -36.9470 -2.2283 -2.2283 1.8970 1.8970 2.2634 2.2634 3.2170 3.2170 8.0598 8.0598 9.1129 9.1129 9.9288 9.9288 10.2590 10.2590 k = 0.5278-0.0160 0.5670 ( 3340 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2413 -37.2413 -37.2406 -37.2406 -36.9586 -36.9586 -36.9578 -36.9578 -36.9477 -36.9477 -36.9471 -36.9471 -2.2243 -2.2243 1.9316 1.9316 2.2441 2.2441 3.1635 3.1635 8.2178 8.2178 9.1581 9.1581 9.8170 9.8170 10.1163 10.1163 k = 0.5208-0.0120 0.5784 ( 3342 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2412 -37.2412 -37.2407 -37.2407 -36.9585 -36.9585 -36.9579 -36.9579 -36.9477 -36.9477 -36.9471 -36.9471 -2.2209 -2.2209 1.9684 1.9684 2.2180 2.2180 3.1222 3.1222 8.3574 8.3574 9.2181 9.2181 9.7185 9.7185 9.9756 9.9756 k = 0.5139-0.0080 0.5897 ( 3338 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2411 -37.2411 -37.2408 -37.2408 -36.9584 -36.9584 -36.9580 -36.9580 -36.9476 -36.9476 -36.9472 -36.9472 -2.2183 -2.2183 2.0071 2.0071 2.1857 2.1857 3.0935 3.0935 8.4665 8.4665 9.3010 9.3010 9.6371 9.6371 9.8370 9.8370 k = 0.5069-0.0040 0.6010 ( 3336 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2410 -37.2410 -37.2409 -37.2409 -36.9583 -36.9583 -36.9581 -36.9581 -36.9475 -36.9475 -36.9473 -36.9473 -2.2165 -2.2165 2.0461 2.0461 2.1495 2.1495 3.0771 3.0771 8.5336 8.5336 9.4139 9.4139 9.5765 9.5765 9.7009 9.7009 k = 0.5000-0.0000 0.6124 ( 3316 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2409 -37.2409 -37.2409 -37.2409 -36.9583 -36.9583 -36.9581 -36.9581 -36.9474 -36.9474 -36.9473 -36.9473 -2.2159 -2.2159 2.0718 2.0718 2.1244 2.1244 3.0720 3.0720 8.5552 8.5552 9.5326 9.5326 9.5515 9.5515 9.5803 9.5803 k = 0.5000-0.0000 0.6124 ( 3316 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2409 -37.2409 -37.2409 -37.2409 -36.9583 -36.9583 -36.9581 -36.9581 -36.9474 -36.9474 -36.9473 -36.9473 -2.2159 -2.2159 2.0718 2.0718 2.1244 2.1244 3.0720 3.0720 8.5552 8.5552 9.5326 9.5326 9.5515 9.5515 9.5803 9.5803 k = 0.5000 0.0082 0.6007 ( 3342 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2410 -37.2410 -37.2409 -37.2409 -36.9583 -36.9583 -36.9582 -36.9582 -36.9474 -36.9474 -36.9474 -36.9474 -2.2172 -2.2172 2.0699 2.0699 2.1235 2.1235 3.0803 3.0803 8.5489 8.5489 9.4501 9.4501 9.5743 9.5743 9.6519 9.6519 k = 0.5000 0.0165 0.5890 ( 3342 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2410 -37.2410 -37.2409 -37.2409 -36.9583 -36.9583 -36.9581 -36.9581 -36.9474 -36.9474 -36.9474 -36.9474 -2.2209 -2.2209 2.0593 2.0593 2.1264 2.1264 3.1046 3.1046 8.5309 8.5309 9.3564 9.3564 9.6030 9.6030 9.7522 9.7522 k = 0.5000 0.0247 0.5774 ( 3342 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2410 -37.2410 -37.2409 -37.2409 -36.9583 -36.9583 -36.9581 -36.9581 -36.9475 -36.9475 -36.9474 -36.9474 -2.2271 -2.2271 2.0347 2.0347 2.1402 2.1402 3.1432 3.1432 8.5032 8.5032 9.2644 9.2644 9.6478 9.6478 9.8560 9.8560 k = 0.5000 0.0330 0.5657 ( 3338 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2410 -37.2410 -37.2409 -37.2409 -36.9582 -36.9582 -36.9581 -36.9581 -36.9475 -36.9475 -36.9475 -36.9475 -2.2357 -2.2357 1.9984 1.9984 2.1647 2.1647 3.1936 3.1936 8.4681 8.4681 9.1745 9.1745 9.7067 9.7067 9.9625 9.9625 k = 0.5000 0.0412 0.5541 ( 3332 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2410 -37.2410 -37.2409 -37.2409 -36.9581 -36.9581 -36.9580 -36.9580 -36.9476 -36.9476 -36.9475 -36.9475 -2.2465 -2.2465 1.9544 1.9544 2.1981 2.1981 3.2535 3.2535 8.4281 8.4281 9.0870 9.0870 9.7774 9.7774 10.0714 10.0714 k = 0.5000 0.0495 0.5424 ( 3338 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2410 -37.2410 -37.2409 -37.2409 -36.9581 -36.9581 -36.9579 -36.9579 -36.9476 -36.9476 -36.9476 -36.9476 -2.2593 -2.2593 1.9055 1.9055 2.2395 2.2395 3.3208 3.3208 8.3853 8.3853 9.0016 9.0016 9.8576 9.8576 10.1827 10.1827 k = 0.5000 0.0577 0.5307 ( 3340 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2410 -37.2410 -37.2409 -37.2409 -36.9580 -36.9580 -36.9579 -36.9579 -36.9477 -36.9477 -36.9476 -36.9476 -2.2741 -2.2741 1.8534 1.8534 2.2884 2.2884 3.3938 3.3938 8.3414 8.3414 8.9185 8.9185 9.9457 9.9457 10.2962 10.2962 k = 0.5000 0.0660 0.5191 ( 3334 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2409 -37.2409 -37.2409 -37.2409 -36.9579 -36.9579 -36.9578 -36.9578 -36.9478 -36.9478 -36.9477 -36.9477 -2.2906 -2.2906 1.7995 1.7995 2.3444 2.3444 3.4713 3.4713 8.2978 8.2978 8.8375 8.8375 10.0405 10.0405 10.4121 10.4121 k = 0.5000 0.0742 0.5074 ( 3336 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2409 -37.2409 -37.2409 -37.2409 -36.9579 -36.9579 -36.9577 -36.9577 -36.9479 -36.9479 -36.9478 -36.9478 -2.3085 -2.3085 1.7448 1.7448 2.4072 2.4072 3.5521 3.5521 8.2556 8.2556 8.7587 8.7587 10.1408 10.1408 10.5299 10.5299 k = 0.5000 0.0825 0.4957 ( 3336 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2409 -37.2409 -37.2409 -37.2409 -36.9578 -36.9578 -36.9576 -36.9576 -36.9480 -36.9480 -36.9479 -36.9479 -2.3278 -2.3278 1.6900 1.6900 2.4765 2.4765 3.6353 3.6353 8.2154 8.2154 8.6818 8.6818 10.2458 10.2458 10.6497 10.6497 k = 0.5000 0.0907 0.4841 ( 3338 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2409 -37.2409 -37.2409 -37.2409 -36.9576 -36.9576 -36.9575 -36.9575 -36.9481 -36.9481 -36.9480 -36.9480 -2.3481 -2.3481 1.6357 1.6357 2.5521 2.5521 3.7203 3.7203 8.1781 8.1781 8.6069 8.6069 10.3548 10.3548 10.7709 10.7709 k = 0.5000 0.0990 0.4724 ( 3342 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2409 -37.2409 -37.2409 -37.2409 -36.9575 -36.9575 -36.9574 -36.9574 -36.9482 -36.9482 -36.9482 -36.9482 -2.3693 -2.3693 1.5822 1.5822 2.6336 2.6336 3.8064 3.8064 8.1441 8.1441 8.5338 8.5338 10.4671 10.4671 10.8924 10.8924 k = 0.5000 0.1072 0.4607 ( 3340 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2409 -37.2409 -37.2409 -37.2409 -36.9574 -36.9574 -36.9572 -36.9572 -36.9484 -36.9484 -36.9483 -36.9483 -2.3911 -2.3911 1.5299 1.5299 2.7209 2.7209 3.8930 3.8930 8.1140 8.1140 8.4623 8.4623 10.5820 10.5820 11.0103 11.0103 k = 0.5000 0.1155 0.4491 ( 3344 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2409 -37.2409 -37.2409 -37.2409 -36.9573 -36.9573 -36.9571 -36.9571 -36.9485 -36.9485 -36.9484 -36.9484 -2.4133 -2.4133 1.4791 1.4791 2.8135 2.8135 3.9796 3.9796 8.0882 8.0882 8.3923 8.3923 10.6986 10.6986 11.1004 11.1004 k = 0.5000 0.1237 0.4374 ( 3344 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2409 -37.2409 -37.2408 -37.2408 -36.9571 -36.9571 -36.9570 -36.9570 -36.9487 -36.9487 -36.9486 -36.9486 -2.4357 -2.4357 1.4300 1.4300 2.9113 2.9113 4.0656 4.0656 8.0670 8.0670 8.3235 8.3235 10.8150 10.8150 11.0284 11.0284 k = 0.5000 0.1320 0.4257 ( 3346 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2409 -37.2409 -37.2408 -37.2408 -36.9570 -36.9570 -36.9568 -36.9568 -36.9488 -36.9488 -36.9487 -36.9487 -2.4581 -2.4581 1.3826 1.3826 3.0138 3.0138 4.1506 4.1506 8.0508 8.0508 8.2556 8.2556 10.8199 10.8199 10.9433 10.9433 k = 0.5000 0.1402 0.4141 ( 3350 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2409 -37.2409 -37.2408 -37.2408 -36.9568 -36.9568 -36.9567 -36.9567 -36.9490 -36.9490 -36.9489 -36.9489 -2.4804 -2.4804 1.3372 1.3372 3.1209 3.1209 4.2340 4.2340 8.0397 8.0397 8.1885 8.1885 10.6116 10.6116 11.0559 11.0559 k = 0.5000 0.1485 0.4024 ( 3356 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2409 -37.2409 -37.2408 -37.2408 -36.9567 -36.9567 -36.9565 -36.9565 -36.9492 -36.9492 -36.9491 -36.9491 -2.5024 -2.5024 1.2939 1.2939 3.2322 3.2322 4.3154 4.3154 8.0338 8.0338 8.1218 8.1218 10.4008 10.4008 11.1690 11.1690 k = 0.5000 0.1567 0.3908 ( 3348 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2409 -37.2409 -37.2408 -37.2408 -36.9565 -36.9565 -36.9563 -36.9563 -36.9494 -36.9494 -36.9493 -36.9493 -2.5239 -2.5239 1.2527 1.2527 3.3474 3.3474 4.3944 4.3944 8.0296 8.0296 8.0590 8.0590 10.1946 10.1946 11.2761 11.2761 k = 0.5000 0.1650 0.3791 ( 3346 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2408 -37.2408 -37.2408 -37.2408 -36.9563 -36.9563 -36.9561 -36.9561 -36.9496 -36.9496 -36.9494 -36.9494 -2.5447 -2.5447 1.2137 1.2137 3.4661 3.4661 4.4704 4.4704 7.9809 7.9809 8.0454 8.0454 9.9952 9.9952 11.3718 11.3718 k = 0.5000 0.1732 0.3674 ( 3344 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2408 -37.2408 -37.2408 -37.2408 -36.9561 -36.9561 -36.9559 -36.9559 -36.9498 -36.9498 -36.9496 -36.9496 -2.5648 -2.5648 1.1771 1.1771 3.5880 3.5880 4.5430 4.5430 7.9115 7.9115 8.0567 8.0567 9.8040 9.8040 11.4490 11.4490 k = 0.5000 0.1815 0.3558 ( 3340 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2408 -37.2408 -37.2408 -37.2408 -36.9559 -36.9559 -36.9557 -36.9557 -36.9499 -36.9499 -36.9498 -36.9498 -2.5840 -2.5840 1.1427 1.1427 3.7126 3.7126 4.6118 4.6118 7.8384 7.8384 8.0750 8.0750 9.6224 9.6224 11.4980 11.4980 k = 0.5000 0.1897 0.3441 ( 3340 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2408 -37.2408 -37.2408 -37.2408 -36.9557 -36.9557 -36.9555 -36.9555 -36.9502 -36.9502 -36.9500 -36.9500 -2.6021 -2.6021 1.1108 1.1108 3.8394 3.8394 4.6765 4.6765 7.7615 7.7615 8.0995 8.0995 9.4520 9.4520 11.5097 11.5097 k = 0.5000 0.1979 0.3324 ( 3336 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2408 -37.2408 -37.2407 -37.2407 -36.9555 -36.9555 -36.9553 -36.9553 -36.9504 -36.9504 -36.9502 -36.9502 -2.6192 -2.6192 1.0813 1.0813 3.9679 3.9679 4.7367 4.7367 7.6801 7.6801 8.1297 8.1297 9.2941 9.2941 11.4809 11.4809 k = 0.5000 0.2062 0.3208 ( 3348 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2408 -37.2408 -37.2408 -37.2408 -36.9553 -36.9553 -36.9551 -36.9551 -36.9506 -36.9506 -36.9505 -36.9505 -2.6351 -2.6351 1.0542 1.0542 4.0973 4.0973 4.7923 4.7923 7.5933 7.5933 8.1651 8.1651 9.1500 9.1500 11.4170 11.4170 k = 0.5000 0.2144 0.3091 ( 3346 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2408 -37.2408 -37.2408 -37.2408 -36.9551 -36.9551 -36.9549 -36.9549 -36.9508 -36.9508 -36.9507 -36.9507 -2.6497 -2.6497 1.0297 1.0297 4.2267 4.2267 4.8429 4.8429 7.5012 7.5012 8.2050 8.2050 9.0209 9.0209 11.3290 11.3290 k = 0.5000 0.2227 0.2974 ( 3348 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2408 -37.2408 -37.2407 -37.2407 -36.9549 -36.9549 -36.9547 -36.9547 -36.9511 -36.9511 -36.9509 -36.9509 -2.6629 -2.6629 1.0077 1.0077 4.3551 4.3551 4.8886 4.8886 7.4040 7.4040 8.2485 8.2485 8.9075 8.9075 11.2277 11.2277 k = 0.5000 0.2309 0.2858 ( 3346 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2408 -37.2408 -37.2407 -37.2407 -36.9546 -36.9546 -36.9544 -36.9544 -36.9513 -36.9513 -36.9511 -36.9511 -2.6748 -2.6748 0.9882 0.9882 4.4807 4.4807 4.9294 4.9294 7.3028 7.3028 8.2943 8.2943 8.8101 8.8101 11.1218 11.1218 k = 0.5000 0.2392 0.2741 ( 3346 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2408 -37.2408 -37.2407 -37.2407 -36.9544 -36.9544 -36.9542 -36.9542 -36.9515 -36.9515 -36.9514 -36.9514 -2.6851 -2.6851 0.9713 0.9713 4.6016 4.6016 4.9653 4.9653 7.1999 7.1999 8.3410 8.3410 8.7282 8.7282 11.0177 11.0177 k = 0.5000 0.2474 0.2624 ( 3348 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2408 -37.2408 -37.2407 -37.2407 -36.9542 -36.9542 -36.9540 -36.9540 -36.9518 -36.9518 -36.9516 -36.9516 -2.6940 -2.6940 0.9569 0.9569 4.7147 4.7147 4.9969 4.9969 7.0985 7.0985 8.3866 8.3866 8.6612 8.6612 10.9202 10.9202 k = 0.5000 0.2557 0.2508 ( 3350 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2408 -37.2408 -37.2407 -37.2407 -36.9539 -36.9539 -36.9537 -36.9537 -36.9520 -36.9520 -36.9518 -36.9518 -2.7013 -2.7013 0.9452 0.9452 4.8158 4.8158 5.0251 5.0251 7.0029 7.0029 8.4289 8.4289 8.6083 8.6083 10.8337 10.8337 k = 0.5000 0.2639 0.2391 ( 3342 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2407 -37.2407 -37.2407 -37.2407 -36.9537 -36.9537 -36.9535 -36.9535 -36.9522 -36.9522 -36.9520 -36.9520 -2.7070 -2.7070 0.9360 0.9360 4.8989 4.8989 5.0514 5.0514 6.9184 6.9184 8.4655 8.4655 8.5683 8.5683 10.7617 10.7617 k = 0.5000 0.2722 0.2275 ( 3340 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2407 -37.2407 -37.2407 -37.2407 -36.9534 -36.9534 -36.9533 -36.9533 -36.9525 -36.9525 -36.9523 -36.9523 -2.7110 -2.7110 0.9295 0.9295 4.9572 4.9572 5.0775 5.0775 6.8511 6.8511 8.4937 8.4937 8.5407 8.5407 10.7075 10.7075 k = 0.5000 0.2804 0.2158 ( 3346 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2407 -37.2407 -37.2407 -37.2407 -36.9532 -36.9532 -36.9530 -36.9530 -36.9527 -36.9527 -36.9525 -36.9525 -2.7135 -2.7135 0.9256 0.9256 4.9884 4.9884 5.0999 5.0999 6.8073 6.8073 8.5107 8.5107 8.5253 8.5253 10.6738 10.6738 k = 0.5000 0.2887 0.2041 ( 3354 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2407 -37.2407 -37.2407 -37.2407 -36.9530 -36.9530 -36.9529 -36.9529 -36.9529 -36.9529 -36.9527 -36.9527 -2.7143 -2.7143 0.9242 0.9242 4.9977 4.9977 5.1090 5.1090 6.7921 6.7921 8.5139 8.5139 8.5228 8.5228 10.6624 10.6624 k = 0.5000 0.2887 0.2041 ( 3354 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2407 -37.2407 -37.2407 -37.2407 -36.9530 -36.9530 -36.9529 -36.9529 -36.9529 -36.9529 -36.9527 -36.9527 -2.7143 -2.7143 0.9242 0.9242 4.9977 4.9977 5.1090 5.1090 6.7921 6.7921 8.5139 8.5139 8.5228 8.5228 10.6624 10.6624 k = 0.4960 0.2863 0.2173 ( 3346 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2407 -37.2407 -37.2407 -37.2407 -36.9532 -36.9532 -36.9530 -36.9530 -36.9527 -36.9527 -36.9525 -36.9525 -2.7135 -2.7135 0.9255 0.9255 4.9888 4.9888 5.1003 5.1003 6.8067 6.8067 8.5110 8.5110 8.5251 8.5251 10.6733 10.6733 k = 0.4919 0.2840 0.2305 ( 3340 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2407 -37.2407 -37.2407 -37.2407 -36.9534 -36.9534 -36.9532 -36.9532 -36.9525 -36.9525 -36.9523 -36.9523 -2.7112 -2.7112 0.9292 0.9292 4.9591 4.9591 5.0786 5.0786 6.8486 6.8486 8.4950 8.4950 8.5395 8.5395 10.7056 10.7056 k = 0.4879 0.2817 0.2436 ( 3338 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2407 -37.2407 -37.2407 -37.2407 -36.9537 -36.9537 -36.9535 -36.9535 -36.9522 -36.9522 -36.9521 -36.9521 -2.7073 -2.7073 0.9355 0.9355 4.9034 4.9034 5.0534 5.0534 6.9131 6.9131 8.4690 8.4690 8.5649 8.5649 10.7575 10.7575 k = 0.4839 0.2794 0.2568 ( 3346 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2407 -37.2407 -37.2407 -37.2407 -36.9539 -36.9539 -36.9537 -36.9537 -36.9520 -36.9520 -36.9518 -36.9518 -2.7018 -2.7018 0.9442 0.9442 4.8232 4.8232 5.0285 5.0285 6.9940 6.9940 8.4367 8.4367 8.6004 8.6004 10.8267 10.8267 k = 0.4798 0.2770 0.2700 ( 3347 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2408 -37.2408 -37.2407 -37.2407 -36.9541 -36.9541 -36.9539 -36.9539 -36.9518 -36.9518 -36.9516 -36.9516 -2.6949 -2.6949 0.9555 0.9555 4.7246 4.7246 5.0029 5.0029 7.0845 7.0845 8.4027 8.4027 8.6456 8.6456 10.9101 10.9101 k = 0.4758 0.2747 0.2831 ( 3343 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2407 -37.2407 -37.2407 -37.2407 -36.9544 -36.9544 -36.9542 -36.9542 -36.9515 -36.9515 -36.9514 -36.9514 -2.6864 -2.6864 0.9692 0.9692 4.6134 4.6134 4.9754 4.9754 7.1773 7.1773 8.3723 8.3723 8.7000 8.7000 11.0045 11.0045 k = 0.4718 0.2724 0.2963 ( 3345 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2408 -37.2408 -37.2407 -37.2407 -36.9546 -36.9546 -36.9544 -36.9544 -36.9513 -36.9513 -36.9512 -36.9512 -2.6765 -2.6765 0.9854 0.9854 4.4936 4.4936 4.9455 4.9455 7.2647 7.2647 8.3520 8.3520 8.7633 8.7633 11.1060 11.1060 k = 0.4677 0.2701 0.3095 ( 3345 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2408 -37.2408 -37.2407 -37.2407 -36.9548 -36.9548 -36.9546 -36.9546 -36.9511 -36.9511 -36.9509 -36.9509 -2.6651 -2.6651 1.0040 1.0040 4.3681 4.3681 4.9131 4.9131 7.3380 7.3380 8.3499 8.3499 8.8350 8.8350 11.2099 11.2099 k = 0.4637 0.2677 0.3226 ( 3337 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2408 -37.2408 -37.2407 -37.2407 -36.9550 -36.9550 -36.9548 -36.9548 -36.9509 -36.9509 -36.9507 -36.9507 -2.6524 -2.6524 1.0251 1.0251 4.2388 4.2388 4.8785 4.8785 7.3892 7.3892 8.3737 8.3737 8.9147 8.9147 11.3101 11.3101 k = 0.4597 0.2654 0.3358 ( 3337 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2408 -37.2408 -37.2407 -37.2407 -36.9552 -36.9552 -36.9550 -36.9550 -36.9506 -36.9506 -36.9505 -36.9505 -2.6385 -2.6385 1.0485 1.0485 4.1072 4.1072 4.8420 4.8420 7.4134 7.4134 8.4281 8.4281 9.0018 9.0018 11.3975 11.3975 k = 0.4556 0.2631 0.3490 ( 3339 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2408 -37.2408 -37.2407 -37.2407 -36.9554 -36.9554 -36.9552 -36.9552 -36.9504 -36.9504 -36.9503 -36.9503 -2.6232 -2.6232 1.0744 1.0744 3.9746 3.9746 4.8039 4.8039 7.4113 7.4113 8.5124 8.5124 9.0961 9.0961 11.4590 11.4590 k = 0.4516 0.2607 0.3622 ( 3341 PWs) bands (ev): -70.2998 -70.2998 -70.2998 -70.2998 -37.2408 -37.2408 -37.2407 -37.2407 -36.9557 -36.9557 -36.9554 -36.9554 -36.9502 -36.9502 -36.9501 -36.9501 -2.6069 -2.6069 1.1026 1.1026 3.8418 3.8418 4.7646 4.7646 7.3878 7.3878 8.6215 8.6215 9.1971 9.1971 11.4789 11.4789 k = 0.4476 0.2584 0.3753 ( 3339 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2408 -37.2408 -37.2407 -37.2407 -36.9559 -36.9559 -36.9556 -36.9556 -36.9500 -36.9500 -36.9499 -36.9499 -2.5894 -2.5894 1.1331 1.1331 3.7096 3.7096 4.7243 4.7243 7.3491 7.3491 8.7491 8.7491 9.3044 9.3044 11.4479 11.4479 k = 0.4435 0.2561 0.3885 ( 3344 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2409 -37.2409 -37.2407 -37.2407 -36.9561 -36.9561 -36.9558 -36.9558 -36.9498 -36.9498 -36.9497 -36.9497 -2.5710 -2.5710 1.1659 1.1659 3.5785 3.5785 4.6835 4.6835 7.3005 7.3005 8.8898 8.8898 9.4176 9.4176 11.3715 11.3715 k = 0.4395 0.2538 0.4017 ( 3342 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2409 -37.2409 -37.2407 -37.2407 -36.9563 -36.9563 -36.9560 -36.9560 -36.9497 -36.9497 -36.9494 -36.9494 -2.5517 -2.5517 1.2009 1.2009 3.4491 3.4491 4.6424 4.6424 7.2458 7.2458 9.0394 9.0394 9.5365 9.5365 11.2646 11.2646 k = 0.4355 0.2514 0.4148 ( 3338 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2409 -37.2409 -37.2407 -37.2407 -36.9565 -36.9565 -36.9561 -36.9561 -36.9495 -36.9495 -36.9492 -36.9492 -2.5317 -2.5317 1.2380 1.2380 3.3219 3.3219 4.6013 4.6013 7.1878 7.1878 9.1948 9.1948 9.6608 9.6608 11.1406 11.1406 k = 0.4315 0.2491 0.4280 ( 3342 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2410 -37.2410 -37.2407 -37.2407 -36.9567 -36.9567 -36.9563 -36.9563 -36.9493 -36.9493 -36.9490 -36.9490 -2.5111 -2.5111 1.2772 1.2772 3.1973 3.1973 4.5604 4.5604 7.1281 7.1281 9.3530 9.3530 9.7900 9.7900 11.0089 11.0089 k = 0.4274 0.2468 0.4412 ( 3338 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2410 -37.2410 -37.2407 -37.2407 -36.9569 -36.9569 -36.9564 -36.9564 -36.9492 -36.9492 -36.9488 -36.9488 -2.4900 -2.4900 1.3183 1.3183 3.0758 3.0758 4.5200 4.5200 7.0682 7.0682 9.5110 9.5110 9.9241 9.9241 10.8763 10.8763 k = 0.4234 0.2444 0.4543 ( 3340 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2411 -37.2411 -37.2406 -37.2406 -36.9571 -36.9571 -36.9566 -36.9566 -36.9490 -36.9490 -36.9486 -36.9486 -2.4687 -2.4687 1.3611 1.3611 2.9579 2.9579 4.4803 4.4803 7.0089 7.0089 9.6638 9.6638 10.0627 10.0627 10.7497 10.7497 k = 0.4194 0.2421 0.4675 ( 3338 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2411 -37.2411 -37.2406 -37.2406 -36.9573 -36.9573 -36.9567 -36.9567 -36.9489 -36.9489 -36.9485 -36.9485 -2.4472 -2.4472 1.4055 1.4055 2.8441 2.8441 4.4414 4.4414 6.9507 6.9507 9.8018 9.8018 10.2056 10.2056 10.6398 10.6398 k = 0.4153 0.2398 0.4807 ( 3346 PWs) bands (ev): -70.2999 -70.2999 -70.2998 -70.2998 -37.2412 -37.2412 -37.2406 -37.2406 -36.9575 -36.9575 -36.9568 -36.9568 -36.9488 -36.9488 -36.9483 -36.9483 -2.4258 -2.4258 1.4511 1.4511 2.7350 2.7350 4.4035 4.4035 6.8943 6.8943 9.9037 9.9037 10.3522 10.3522 10.5688 10.5688 k = 0.4113 0.2375 0.4938 ( 3340 PWs) bands (ev): -70.2999 -70.2999 -70.2997 -70.2997 -37.2412 -37.2412 -37.2406 -37.2406 -36.9577 -36.9577 -36.9569 -36.9569 -36.9487 -36.9487 -36.9481 -36.9481 -2.4047 -2.4047 1.4976 1.4976 2.6314 2.6314 4.3668 4.3668 6.8400 6.8400 9.9354 9.9354 10.5014 10.5014 10.5722 10.5722 k = 0.4073 0.2351 0.5070 ( 3334 PWs) bands (ev): -70.2999 -70.2999 -70.2997 -70.2997 -37.2413 -37.2413 -37.2405 -37.2405 -36.9578 -36.9578 -36.9569 -36.9569 -36.9486 -36.9486 -36.9479 -36.9479 -2.3841 -2.3841 1.5441 1.5441 2.5342 2.5342 4.3314 4.3314 6.7879 6.7879 9.8878 9.8878 10.6416 10.6416 10.6701 10.6701 k = 0.4032 0.2328 0.5202 ( 3336 PWs) bands (ev): -70.2999 -70.2999 -70.2997 -70.2997 -37.2413 -37.2413 -37.2405 -37.2405 -36.9580 -36.9580 -36.9570 -36.9570 -36.9485 -36.9485 -36.9477 -36.9477 -2.3643 -2.3643 1.5898 1.5898 2.4447 2.4447 4.2975 4.2975 6.7385 6.7385 9.7921 9.7921 10.7812 10.7812 10.8230 10.8230 k = 0.3992 0.2305 0.5334 ( 3342 PWs) bands (ev): -70.2999 -70.2999 -70.2997 -70.2997 -37.2414 -37.2414 -37.2404 -37.2404 -36.9582 -36.9582 -36.9571 -36.9571 -36.9485 -36.9485 -36.9476 -36.9476 -2.3456 -2.3456 1.6329 1.6329 2.3648 2.3648 4.2650 4.2650 6.6918 6.6918 9.6751 9.6751 10.9388 10.9388 10.9845 10.9845 k = 0.3952 0.2281 0.5465 ( 3334 PWs) bands (ev): -70.3000 -70.3000 -70.2997 -70.2997 -37.2414 -37.2414 -37.2404 -37.2404 -36.9583 -36.9583 -36.9571 -36.9571 -36.9484 -36.9484 -36.9474 -36.9474 -2.3281 -2.3281 1.6711 1.6711 2.2973 2.2973 4.2341 4.2341 6.6479 6.6479 9.5492 9.5492 11.1057 11.1057 11.1503 11.1503 k = 0.3911 0.2258 0.5597 ( 3334 PWs) bands (ev): -70.3000 -70.3000 -70.2997 -70.2997 -37.2415 -37.2415 -37.2403 -37.2403 -36.9585 -36.9585 -36.9571 -36.9571 -36.9484 -36.9484 -36.9472 -36.9472 -2.3122 -2.3122 1.7005 1.7005 2.2463 2.2463 4.2050 4.2050 6.6070 6.6070 9.4198 9.4198 11.2756 11.2756 11.3190 11.3190 k = 0.3871 0.2235 0.5729 ( 3334 PWs) bands (ev): -70.3000 -70.3000 -70.2997 -70.2997 -37.2416 -37.2416 -37.2403 -37.2403 -36.9587 -36.9587 -36.9572 -36.9572 -36.9483 -36.9483 -36.9471 -36.9471 -2.2982 -2.2982 1.7167 1.7167 2.2166 2.2166 4.1776 4.1776 6.5692 6.5692 9.2895 9.2895 11.4444 11.4444 11.4884 11.4884 k = 0.3831 0.2212 0.5860 ( 3336 PWs) bands (ev): -70.3000 -70.3000 -70.2997 -70.2997 -37.2417 -37.2417 -37.2402 -37.2402 -36.9588 -36.9588 -36.9572 -36.9572 -36.9483 -36.9483 -36.9469 -36.9469 -2.2863 -2.2863 1.7167 1.7167 2.2112 2.2112 4.1520 4.1520 6.5346 6.5346 9.1598 9.1598 11.6071 11.6071 11.6533 11.6533 k = 0.3790 0.2188 0.5992 ( 3334 PWs) bands (ev): -70.3000 -70.3000 -70.2996 -70.2996 -37.2418 -37.2418 -37.2401 -37.2401 -36.9590 -36.9590 -36.9571 -36.9571 -36.9483 -36.9483 -36.9468 -36.9468 -2.2769 -2.2769 1.7020 1.7020 2.2292 2.2292 4.1283 4.1283 6.5032 6.5032 9.0314 9.0314 11.7525 11.7525 11.8012 11.8012 k = 0.3750 0.2165 0.6124 ( 3322 PWs) bands (ev): -70.3000 -70.3000 -70.2996 -70.2996 -37.2418 -37.2418 -37.2400 -37.2400 -36.9591 -36.9591 -36.9571 -36.9571 -36.9483 -36.9483 -36.9466 -36.9466 -2.2703 -2.2703 1.6774 1.6774 2.2658 2.2658 4.1066 4.1066 6.4751 6.4751 8.9049 8.9049 11.8541 11.8541 11.9056 11.9056 k = 0.6250-0.0722 0.4082 ( 3322 PWs) bands (ev): -70.3000 -70.3000 -70.2996 -70.2996 -37.2418 -37.2418 -37.2400 -37.2400 -36.9591 -36.9591 -36.9571 -36.9571 -36.9483 -36.9483 -36.9466 -36.9466 -2.2703 -2.2703 1.6774 1.6774 2.2658 2.2658 4.1066 4.1066 6.4751 6.4751 8.9049 8.9049 11.8541 11.8541 11.9056 11.9056 k = 0.6181-0.0842 0.4082 ( 3334 PWs) bands (ev): -70.3001 -70.3001 -70.2996 -70.2996 -37.2420 -37.2420 -37.2399 -37.2399 -36.9593 -36.9593 -36.9571 -36.9571 -36.9484 -36.9484 -36.9464 -36.9464 -2.2622 -2.2622 1.6311 1.6311 2.3445 2.3445 4.0718 4.0718 6.4307 6.4307 8.6899 8.6899 11.9752 11.9752 12.0301 12.0301 k = 0.6111-0.0962 0.4082 ( 3334 PWs) bands (ev): -70.3001 -70.3001 -70.2996 -70.2996 -37.2421 -37.2421 -37.2398 -37.2398 -36.9595 -36.9595 -36.9571 -36.9571 -36.9484 -36.9484 -36.9462 -36.9462 -2.2557 -2.2557 1.5874 1.5874 2.4286 2.4286 4.0387 4.0387 6.3884 6.3884 8.4776 8.4776 12.0986 12.0986 12.1569 12.1569 k = 0.6042-0.1083 0.4082 ( 3338 PWs) bands (ev): -70.3001 -70.3001 -70.2995 -70.2995 -37.2422 -37.2422 -37.2397 -37.2397 -36.9598 -36.9598 -36.9570 -36.9570 -36.9485 -36.9485 -36.9460 -36.9460 -2.2508 -2.2508 1.5462 1.5462 2.5176 2.5176 4.0074 4.0074 6.3482 6.3482 8.2686 8.2686 12.2237 12.2237 12.2854 12.2854 k = 0.5972-0.1203 0.4082 ( 3334 PWs) bands (ev): -70.3001 -70.3001 -70.2995 -70.2995 -37.2423 -37.2423 -37.2396 -37.2396 -36.9600 -36.9600 -36.9569 -36.9569 -36.9485 -36.9485 -36.9458 -36.9458 -2.2471 -2.2471 1.5076 1.5076 2.6110 2.6110 3.9781 3.9781 6.3102 6.3102 8.0636 8.0636 12.3503 12.3503 12.4152 12.4152 k = 0.5903-0.1323 0.4082 ( 3334 PWs) bands (ev): -70.3002 -70.3002 -70.2995 -70.2995 -37.2425 -37.2425 -37.2395 -37.2395 -36.9601 -36.9601 -36.9569 -36.9569 -36.9485 -36.9485 -36.9456 -36.9456 -2.2446 -2.2446 1.4716 1.4716 2.7083 2.7083 3.9506 3.9506 6.2742 6.2742 7.8633 7.8633 12.4777 12.4777 12.5457 12.5457 k = 0.5833-0.1443 0.4082 ( 3334 PWs) bands (ev): -70.3002 -70.3002 -70.2995 -70.2995 -37.2426 -37.2426 -37.2394 -37.2394 -36.9603 -36.9603 -36.9569 -36.9569 -36.9485 -36.9485 -36.9454 -36.9454 -2.2429 -2.2429 1.4382 1.4382 2.8089 2.8089 3.9250 3.9250 6.2401 6.2401 7.6684 7.6684 12.6053 12.6053 12.6763 12.6763 k = 0.5764-0.1564 0.4082 ( 3334 PWs) bands (ev): -70.3002 -70.3002 -70.2995 -70.2995 -37.2427 -37.2427 -37.2393 -37.2393 -36.9605 -36.9605 -36.9568 -36.9568 -36.9486 -36.9486 -36.9452 -36.9452 -2.2421 -2.2421 1.4074 1.4074 2.9120 2.9120 3.9015 3.9015 6.2079 6.2079 7.4797 7.4797 12.7325 12.7325 12.8065 12.8065 k = 0.5694-0.1684 0.4082 ( 3330 PWs) bands (ev): -70.3002 -70.3002 -70.2994 -70.2994 -37.2428 -37.2428 -37.2392 -37.2392 -36.9606 -36.9606 -36.9568 -36.9568 -36.9486 -36.9486 -36.9451 -36.9451 -2.2419 -2.2419 1.3792 1.3792 3.0167 3.0167 3.8799 3.8799 6.1772 6.1772 7.2982 7.2982 12.8585 12.8585 12.9355 12.9355 k = 0.5625-0.1804 0.4082 ( 3330 PWs) bands (ev): -70.3002 -70.3002 -70.2994 -70.2994 -37.2428 -37.2428 -37.2391 -37.2391 -36.9608 -36.9608 -36.9567 -36.9567 -36.9486 -36.9486 -36.9449 -36.9449 -2.2421 -2.2421 1.3537 1.3537 3.1221 3.1221 3.8604 3.8604 6.1479 6.1479 7.1253 7.1253 12.9823 12.9823 13.0623 13.0623 k = 0.5556-0.1925 0.4082 ( 3334 PWs) bands (ev): -70.3003 -70.3003 -70.2994 -70.2994 -37.2429 -37.2429 -37.2391 -37.2391 -36.9609 -36.9609 -36.9567 -36.9567 -36.9486 -36.9486 -36.9448 -36.9448 -2.2427 -2.2427 1.3309 1.3309 3.2268 3.2268 3.8430 3.8430 6.1193 6.1193 6.9625 6.9625 13.1027 13.1027 13.1857 13.1857 k = 0.5486-0.2045 0.4082 ( 3330 PWs) bands (ev): -70.3003 -70.3003 -70.2994 -70.2994 -37.2430 -37.2430 -37.2390 -37.2390 -36.9610 -36.9610 -36.9567 -36.9567 -36.9487 -36.9487 -36.9447 -36.9447 -2.2435 -2.2435 1.3107 1.3107 3.3291 3.3291 3.8279 3.8279 6.0910 6.0910 6.8120 6.8120 13.2181 13.2181 13.3043 13.3043 k = 0.5417-0.2165 0.4082 ( 3334 PWs) bands (ev): -70.3003 -70.3003 -70.2994 -70.2994 -37.2430 -37.2430 -37.2389 -37.2389 -36.9611 -36.9611 -36.9567 -36.9567 -36.9487 -36.9487 -36.9446 -36.9446 -2.2444 -2.2444 1.2932 1.2932 3.4271 3.4271 3.8150 3.8150 6.0619 6.0619 6.6766 6.6766 13.3268 13.3268 13.4161 13.4161 k = 0.5347-0.2285 0.4082 ( 3332 PWs) bands (ev): -70.3003 -70.3003 -70.2994 -70.2994 -37.2431 -37.2431 -37.2389 -37.2389 -36.9612 -36.9612 -36.9567 -36.9567 -36.9487 -36.9487 -36.9445 -36.9445 -2.2453 -2.2453 1.2784 1.2784 3.5182 3.5182 3.8046 3.8046 6.0314 6.0314 6.5593 6.5593 13.4264 13.4264 13.5191 13.5191 k = 0.5278-0.2406 0.4082 ( 3332 PWs) bands (ev): -70.3003 -70.3003 -70.2994 -70.2994 -37.2431 -37.2431 -37.2389 -37.2389 -36.9612 -36.9612 -36.9566 -36.9566 -36.9487 -36.9487 -36.9444 -36.9444 -2.2461 -2.2461 1.2662 1.2662 3.5990 3.5990 3.7972 3.7972 5.9991 5.9991 6.4634 6.4634 13.5143 13.5143 13.6103 13.6103 k = 0.5208-0.2526 0.4082 ( 3332 PWs) bands (ev): -70.3003 -70.3003 -70.2994 -70.2994 -37.2432 -37.2432 -37.2388 -37.2388 -36.9613 -36.9613 -36.9566 -36.9566 -36.9487 -36.9487 -36.9444 -36.9444 -2.2469 -2.2469 1.2568 1.2568 3.6651 3.6651 3.7939 3.7939 5.9662 5.9662 6.3910 6.3910 13.5873 13.5873 13.6866 13.6866 k = 0.5139-0.2646 0.4082 ( 3328 PWs) bands (ev): -70.3003 -70.3003 -70.2993 -70.2993 -37.2432 -37.2432 -37.2388 -37.2388 -36.9613 -36.9613 -36.9566 -36.9566 -36.9487 -36.9487 -36.9444 -36.9444 -2.2474 -2.2474 1.2500 1.2500 3.7109 3.7109 3.7967 3.7967 5.9365 5.9365 6.3418 6.3418 13.6425 13.6425 13.7445 13.7445 k = 0.5069-0.2766 0.4082 ( 3322 PWs) bands (ev): -70.3003 -70.3003 -70.2993 -70.2993 -37.2432 -37.2432 -37.2388 -37.2388 -36.9613 -36.9613 -36.9566 -36.9566 -36.9487 -36.9487 -36.9443 -36.9443 -2.2478 -2.2478 1.2460 1.2460 3.7334 3.7334 3.8050 3.8050 5.9155 5.9155 6.3138 6.3138 13.6770 13.6770 13.7809 13.7809 k = 0.5000-0.2887 0.4082 ( 3338 PWs) bands (ev): -70.3003 -70.3003 -70.2993 -70.2993 -37.2432 -37.2432 -37.2389 -37.2389 -36.9613 -36.9613 -36.9567 -36.9567 -36.9487 -36.9487 -36.9444 -36.9444 -2.2479 -2.2479 1.2446 1.2446 3.7391 3.7391 3.8098 3.8098 5.9078 5.9078 6.3048 6.3048 13.6887 13.6887 13.7933 13.7933 Writing output data file Mg2Ge.save init_run : 0.09s CPU 0.17s WALL ( 1 calls) electrons : 60.23s CPU 61.38s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 60.23s CPU 61.37s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.01s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 332 calls) cegterg : 54.70s CPU 55.47s WALL ( 334 calls) Called by sum_band: Called by *egterg: h_psi : 35.70s CPU 36.41s WALL ( 5183 calls) s_psi : 0.36s CPU 0.36s WALL ( 5183 calls) g_psi : 0.08s CPU 0.08s WALL ( 4517 calls) cdiaghg : 19.85s CPU 20.00s WALL ( 4849 calls) cegterg:over : 1.43s CPU 1.46s WALL ( 4517 calls) cegterg:upda : 1.03s CPU 1.12s WALL ( 4517 calls) cegterg:last : 0.55s CPU 0.56s WALL ( 742 calls) cdiaghg:chol : 1.08s CPU 1.00s WALL ( 4849 calls) cdiaghg:inve : 0.62s CPU 0.59s WALL ( 4849 calls) cdiaghg:para : 1.05s CPU 1.10s WALL ( 9698 calls) Called by h_psi: h_psi:vloc : 34.58s CPU 35.35s WALL ( 5183 calls) h_psi:vnl : 1.08s CPU 1.02s WALL ( 5183 calls) add_vuspsi : 0.48s CPU 0.42s WALL ( 5183 calls) General routines calbec : 0.60s CPU 0.59s WALL ( 5183 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 32.63s CPU 33.38s WALL ( 332912 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.12s CPU 0.13s WALL ( 664 calls) Parallel routines fft_scatter : 10.22s CPU 10.40s WALL ( 332935 calls) PWSCF : 1m 9.49s CPU 1m22.01s WALL This run was terminated on: 18:53:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=