Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 14:39:19 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: ./LiAlAg2.save/ 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 56 56 15 1667 1667 242 Max 57 57 16 1670 1670 246 Sum 2029 2029 559 60039 60039 8801 bravais-lattice index = 14 lattice parameter (alat) = 8.4390 a.u. unit-cell volume = 424.9714 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.439011 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Al 3.00 26.98150 Al( 1.00) Ag 11.00 107.86820 Ag( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 334 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 2) = ( 0.0100000 -0.0057735 0.0081650), wk = 0.0029940 k( 3) = ( 0.0200000 -0.0115470 0.0163299), wk = 0.0029940 k( 4) = ( 0.0300000 -0.0173205 0.0244949), wk = 0.0029940 k( 5) = ( 0.0400000 -0.0230940 0.0326599), wk = 0.0029940 k( 6) = ( 0.0500000 -0.0288675 0.0408248), wk = 0.0029940 k( 7) = ( 0.0600000 -0.0346410 0.0489898), wk = 0.0029940 k( 8) = ( 0.0700000 -0.0404145 0.0571548), wk = 0.0029940 k( 9) = ( 0.0800000 -0.0461880 0.0653197), wk = 0.0029940 k( 10) = ( 0.0900000 -0.0519615 0.0734847), wk = 0.0029940 k( 11) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0029940 k( 12) = ( 0.1100000 -0.0635085 0.0898146), wk = 0.0029940 k( 13) = ( 0.1200000 -0.0692820 0.0979796), wk = 0.0029940 k( 14) = ( 0.1300000 -0.0750555 0.1061446), wk = 0.0029940 k( 15) = ( 0.1400000 -0.0808290 0.1143095), wk = 0.0029940 k( 16) = ( 0.1500000 -0.0866025 0.1224745), wk = 0.0029940 k( 17) = ( 0.1600000 -0.0923760 0.1306395), wk = 0.0029940 k( 18) = ( 0.1700000 -0.0981495 0.1388044), wk = 0.0029940 k( 19) = ( 0.1800000 -0.1039230 0.1469694), wk = 0.0029940 k( 20) = ( 0.1900000 -0.1096966 0.1551344), wk = 0.0029940 k( 21) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0029940 k( 22) = ( 0.2100000 -0.1212436 0.1714643), wk = 0.0029940 k( 23) = ( 0.2200000 -0.1270171 0.1796292), wk = 0.0029940 k( 24) = ( 0.2300000 -0.1327906 0.1877942), wk = 0.0029940 k( 25) = ( 0.2400000 -0.1385641 0.1959592), wk = 0.0029940 k( 26) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0029940 k( 27) = ( 0.2600000 -0.1501111 0.2122891), wk = 0.0029940 k( 28) = ( 0.2700000 -0.1558846 0.2204541), wk = 0.0029940 k( 29) = ( 0.2800000 -0.1616581 0.2286190), wk = 0.0029940 k( 30) = ( 0.2900000 -0.1674316 0.2367840), wk = 0.0029940 k( 31) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0029940 k( 32) = ( 0.3100000 -0.1789786 0.2531139), wk = 0.0029940 k( 33) = ( 0.3200000 -0.1847521 0.2612789), wk = 0.0029940 k( 34) = ( 0.3300000 -0.1905256 0.2694439), wk = 0.0029940 k( 35) = ( 0.3400000 -0.1962991 0.2776088), wk = 0.0029940 k( 36) = ( 0.3500000 -0.2020726 0.2857738), wk = 0.0029940 k( 37) = ( 0.3600000 -0.2078461 0.2939388), wk = 0.0029940 k( 38) = ( 0.3700000 -0.2136196 0.3021037), wk = 0.0029940 k( 39) = ( 0.3800000 -0.2193931 0.3102687), wk = 0.0029940 k( 40) = ( 0.3900000 -0.2251666 0.3184337), wk = 0.0029940 k( 41) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0029940 k( 42) = ( 0.4100000 -0.2367136 0.3347636), wk = 0.0029940 k( 43) = ( 0.4200000 -0.2424871 0.3429286), wk = 0.0029940 k( 44) = ( 0.4300000 -0.2482606 0.3510935), wk = 0.0029940 k( 45) = ( 0.4400000 -0.2540341 0.3592585), wk = 0.0029940 k( 46) = ( 0.4500000 -0.2598076 0.3674235), wk = 0.0029940 k( 47) = ( 0.4600000 -0.2655811 0.3755884), wk = 0.0029940 k( 48) = ( 0.4700000 -0.2713546 0.3837534), wk = 0.0029940 k( 49) = ( 0.4800000 -0.2771281 0.3919184), wk = 0.0029940 k( 50) = ( 0.4900000 -0.2829016 0.4000833), wk = 0.0029940 k( 51) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029940 k( 52) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029940 k( 53) = ( 0.5000000 -0.2771281 0.4164133), wk = 0.0029940 k( 54) = ( 0.5000000 -0.2655811 0.4245782), wk = 0.0029940 k( 55) = ( 0.5000000 -0.2540341 0.4327432), wk = 0.0029940 k( 56) = ( 0.5000000 -0.2424871 0.4409082), wk = 0.0029940 k( 57) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0029940 k( 58) = ( 0.5000000 -0.2193931 0.4572381), wk = 0.0029940 k( 59) = ( 0.5000000 -0.2078461 0.4654031), wk = 0.0029940 k( 60) = ( 0.5000000 -0.1962991 0.4735680), wk = 0.0029940 k( 61) = ( 0.5000000 -0.1847521 0.4817330), wk = 0.0029940 k( 62) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0029940 k( 63) = ( 0.5000000 -0.1616581 0.4980629), wk = 0.0029940 k( 64) = ( 0.5000000 -0.1501111 0.5062279), wk = 0.0029940 k( 65) = ( 0.5000000 -0.1385641 0.5143928), wk = 0.0029940 k( 66) = ( 0.5000000 -0.1270171 0.5225578), wk = 0.0029940 k( 67) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0029940 k( 68) = ( 0.5000000 -0.1039230 0.5388877), wk = 0.0029940 k( 69) = ( 0.5000000 -0.0923760 0.5470527), wk = 0.0029940 k( 70) = ( 0.5000000 -0.0808290 0.5552177), wk = 0.0029940 k( 71) = ( 0.5000000 -0.0692820 0.5633826), wk = 0.0029940 k( 72) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0029940 k( 73) = ( 0.5000000 -0.0461880 0.5797126), wk = 0.0029940 k( 74) = ( 0.5000000 -0.0346410 0.5878775), wk = 0.0029940 k( 75) = ( 0.5000000 -0.0230940 0.5960425), wk = 0.0029940 k( 76) = ( 0.5000000 -0.0115470 0.6042075), wk = 0.0029940 k( 77) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029940 k( 78) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029940 k( 79) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0029940 k( 80) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0029940 k( 81) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0029940 k( 82) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0029940 k( 83) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0029940 k( 84) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0029940 k( 85) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0029940 k( 86) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0029940 k( 87) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0029940 k( 88) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0029940 k( 89) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0029940 k( 90) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0029940 k( 91) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0029940 k( 92) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0029940 k( 93) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0029940 k( 94) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0029940 k( 95) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0029940 k( 96) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029940 k( 97) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029940 k( 98) = ( 0.3679245 0.2124213 0.6008182), wk = 0.0029940 k( 99) = ( 0.3608491 0.2083363 0.5892640), wk = 0.0029940 k( 100) = ( 0.3537736 0.2042513 0.5777098), wk = 0.0029940 k( 101) = ( 0.3466981 0.2001662 0.5661557), wk = 0.0029940 k( 102) = ( 0.3396226 0.1960812 0.5546014), wk = 0.0029940 k( 103) = ( 0.3325472 0.1919962 0.5430473), wk = 0.0029940 k( 104) = ( 0.3254717 0.1879112 0.5314931), wk = 0.0029940 k( 105) = ( 0.3183962 0.1838261 0.5199389), wk = 0.0029940 k( 106) = ( 0.3113207 0.1797411 0.5083847), wk = 0.0029940 k( 107) = ( 0.3042453 0.1756561 0.4968305), wk = 0.0029940 k( 108) = ( 0.2971698 0.1715711 0.4852763), wk = 0.0029940 k( 109) = ( 0.2900943 0.1674860 0.4737221), wk = 0.0029940 k( 110) = ( 0.2830189 0.1634010 0.4621679), wk = 0.0029940 k( 111) = ( 0.2759434 0.1593160 0.4506137), wk = 0.0029940 k( 112) = ( 0.2688679 0.1552310 0.4390595), wk = 0.0029940 k( 113) = ( 0.2617925 0.1511459 0.4275053), wk = 0.0029940 k( 114) = ( 0.2547170 0.1470609 0.4159511), wk = 0.0029940 k( 115) = ( 0.2476415 0.1429759 0.4043969), wk = 0.0029940 k( 116) = ( 0.2405660 0.1388909 0.3928427), wk = 0.0029940 k( 117) = ( 0.2334906 0.1348058 0.3812885), wk = 0.0029940 k( 118) = ( 0.2264151 0.1307208 0.3697343), wk = 0.0029940 k( 119) = ( 0.2193396 0.1266358 0.3581801), wk = 0.0029940 k( 120) = ( 0.2122642 0.1225508 0.3466259), wk = 0.0029940 k( 121) = ( 0.2051887 0.1184657 0.3350717), wk = 0.0029940 k( 122) = ( 0.1981132 0.1143807 0.3235175), wk = 0.0029940 k( 123) = ( 0.1910377 0.1102957 0.3119633), wk = 0.0029940 k( 124) = ( 0.1839623 0.1062107 0.3004091), wk = 0.0029940 k( 125) = ( 0.1768868 0.1021256 0.2888549), wk = 0.0029940 k( 126) = ( 0.1698113 0.0980406 0.2773007), wk = 0.0029940 k( 127) = ( 0.1627358 0.0939556 0.2657465), wk = 0.0029940 k( 128) = ( 0.1556604 0.0898706 0.2541923), wk = 0.0029940 k( 129) = ( 0.1485849 0.0857855 0.2426381), wk = 0.0029940 k( 130) = ( 0.1415094 0.0817005 0.2310839), wk = 0.0029940 k( 131) = ( 0.1344340 0.0776155 0.2195297), wk = 0.0029940 k( 132) = ( 0.1273585 0.0735305 0.2079755), wk = 0.0029940 k( 133) = ( 0.1202830 0.0694454 0.1964213), wk = 0.0029940 k( 134) = ( 0.1132076 0.0653604 0.1848671), wk = 0.0029940 k( 135) = ( 0.1061321 0.0612754 0.1733129), wk = 0.0029940 k( 136) = ( 0.0990566 0.0571904 0.1617588), wk = 0.0029940 k( 137) = ( 0.0919811 0.0531053 0.1502046), wk = 0.0029940 k( 138) = ( 0.0849057 0.0490203 0.1386504), wk = 0.0029940 k( 139) = ( 0.0778302 0.0449353 0.1270962), wk = 0.0029940 k( 140) = ( 0.0707547 0.0408503 0.1155420), wk = 0.0029940 k( 141) = ( 0.0636793 0.0367652 0.1039878), wk = 0.0029940 k( 142) = ( 0.0566038 0.0326802 0.0924336), wk = 0.0029940 k( 143) = ( 0.0495283 0.0285952 0.0808794), wk = 0.0029940 k( 144) = ( 0.0424528 0.0245102 0.0693252), wk = 0.0029940 k( 145) = ( 0.0353774 0.0204251 0.0577710), wk = 0.0029940 k( 146) = ( 0.0283019 0.0163401 0.0462168), wk = 0.0029940 k( 147) = ( 0.0212264 0.0122551 0.0346626), wk = 0.0029940 k( 148) = ( 0.0141509 0.0081700 0.0231084), wk = 0.0029940 k( 149) = ( 0.0070755 0.0040850 0.0115542), wk = 0.0029940 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 152) = ( 0.0113636 0.0065608 0.0046392), wk = 0.0029940 k( 153) = ( 0.0227273 0.0131216 0.0092784), wk = 0.0029940 k( 154) = ( 0.0340909 0.0196824 0.0139176), wk = 0.0029940 k( 155) = ( 0.0454546 0.0262432 0.0185567), wk = 0.0029940 k( 156) = ( 0.0568182 0.0328040 0.0231959), wk = 0.0029940 k( 157) = ( 0.0681818 0.0393648 0.0278351), wk = 0.0029940 k( 158) = ( 0.0795455 0.0459256 0.0324743), wk = 0.0029940 k( 159) = ( 0.0909091 0.0524864 0.0371135), wk = 0.0029940 k( 160) = ( 0.1022727 0.0590472 0.0417527), wk = 0.0029940 k( 161) = ( 0.1136364 0.0656080 0.0463918), wk = 0.0029940 k( 162) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0029940 k( 163) = ( 0.1363636 0.0787296 0.0556702), wk = 0.0029940 k( 164) = ( 0.1477273 0.0852904 0.0603094), wk = 0.0029940 k( 165) = ( 0.1590909 0.0918512 0.0649486), wk = 0.0029940 k( 166) = ( 0.1704546 0.0984120 0.0695878), wk = 0.0029940 k( 167) = ( 0.1818182 0.1049728 0.0742270), wk = 0.0029940 k( 168) = ( 0.1931818 0.1115336 0.0788661), wk = 0.0029940 k( 169) = ( 0.2045454 0.1180944 0.0835053), wk = 0.0029940 k( 170) = ( 0.2159091 0.1246552 0.0881445), wk = 0.0029940 k( 171) = ( 0.2272727 0.1312160 0.0927837), wk = 0.0029940 k( 172) = ( 0.2386364 0.1377768 0.0974229), wk = 0.0029940 k( 173) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0029940 k( 174) = ( 0.2613636 0.1508984 0.1067013), wk = 0.0029940 k( 175) = ( 0.2727273 0.1574592 0.1113404), wk = 0.0029940 k( 176) = ( 0.2840909 0.1640200 0.1159796), wk = 0.0029940 k( 177) = ( 0.2954545 0.1705808 0.1206188), wk = 0.0029940 k( 178) = ( 0.3068182 0.1771416 0.1252580), wk = 0.0029940 k( 179) = ( 0.3181818 0.1837024 0.1298972), wk = 0.0029940 k( 180) = ( 0.3295455 0.1902632 0.1345364), wk = 0.0029940 k( 181) = ( 0.3409091 0.1968240 0.1391756), wk = 0.0029940 k( 182) = ( 0.3522727 0.2033848 0.1438147), wk = 0.0029940 k( 183) = ( 0.3636364 0.2099456 0.1484539), wk = 0.0029940 k( 184) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0029940 k( 185) = ( 0.3863636 0.2230672 0.1577323), wk = 0.0029940 k( 186) = ( 0.3977273 0.2296279 0.1623715), wk = 0.0029940 k( 187) = ( 0.4090909 0.2361887 0.1670107), wk = 0.0029940 k( 188) = ( 0.4204545 0.2427495 0.1716499), wk = 0.0029940 k( 189) = ( 0.4318182 0.2493103 0.1762890), wk = 0.0029940 k( 190) = ( 0.4431818 0.2558711 0.1809282), wk = 0.0029940 k( 191) = ( 0.4545455 0.2624319 0.1855674), wk = 0.0029940 k( 192) = ( 0.4659091 0.2689927 0.1902066), wk = 0.0029940 k( 193) = ( 0.4772727 0.2755535 0.1948458), wk = 0.0029940 k( 194) = ( 0.4886364 0.2821143 0.1994850), wk = 0.0029940 k( 195) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 196) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 197) = ( 0.5040323 0.2770350 0.2107088), wk = 0.0029940 k( 198) = ( 0.5080645 0.2653949 0.2172934), wk = 0.0029940 k( 199) = ( 0.5120968 0.2537548 0.2238781), wk = 0.0029940 k( 200) = ( 0.5161290 0.2421146 0.2304627), wk = 0.0029940 k( 201) = ( 0.5201613 0.2304745 0.2370474), wk = 0.0029940 k( 202) = ( 0.5241936 0.2188344 0.2436320), wk = 0.0029940 k( 203) = ( 0.5282258 0.2071943 0.2502167), wk = 0.0029940 k( 204) = ( 0.5322581 0.1955541 0.2568013), wk = 0.0029940 k( 205) = ( 0.5362903 0.1839140 0.2633860), wk = 0.0029940 k( 206) = ( 0.5403226 0.1722739 0.2699706), wk = 0.0029940 k( 207) = ( 0.5443548 0.1606337 0.2765553), wk = 0.0029940 k( 208) = ( 0.5483871 0.1489936 0.2831399), wk = 0.0029940 k( 209) = ( 0.5524193 0.1373535 0.2897246), wk = 0.0029940 k( 210) = ( 0.5564516 0.1257134 0.2963092), wk = 0.0029940 k( 211) = ( 0.5604839 0.1140732 0.3028939), wk = 0.0029940 k( 212) = ( 0.5645161 0.1024331 0.3094785), wk = 0.0029940 k( 213) = ( 0.5685484 0.0907930 0.3160632), wk = 0.0029940 k( 214) = ( 0.5725807 0.0791529 0.3226478), wk = 0.0029940 k( 215) = ( 0.5766129 0.0675127 0.3292325), wk = 0.0029940 k( 216) = ( 0.5806452 0.0558726 0.3358171), wk = 0.0029940 k( 217) = ( 0.5846774 0.0442325 0.3424018), wk = 0.0029940 k( 218) = ( 0.5887097 0.0325924 0.3489864), wk = 0.0029940 k( 219) = ( 0.5927419 0.0209522 0.3555711), wk = 0.0029940 k( 220) = ( 0.5967742 0.0093121 0.3621557), wk = 0.0029940 k( 221) = ( 0.6008064 -0.0023280 0.3687404), wk = 0.0029940 k( 222) = ( 0.6048387 -0.0139682 0.3753250), wk = 0.0029940 k( 223) = ( 0.6088710 -0.0256083 0.3819097), wk = 0.0029940 k( 224) = ( 0.6129032 -0.0372484 0.3884943), wk = 0.0029940 k( 225) = ( 0.6169355 -0.0488885 0.3950790), wk = 0.0029940 k( 226) = ( 0.6209677 -0.0605287 0.4016636), wk = 0.0029940 k( 227) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029940 k( 228) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029940 k( 229) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0029940 k( 230) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0029940 k( 231) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0029940 k( 232) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0029940 k( 233) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0029940 k( 234) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0029940 k( 235) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0029940 k( 236) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0029940 k( 237) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0029940 k( 238) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0029940 k( 239) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0029940 k( 240) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0029940 k( 241) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0029940 k( 242) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0029940 k( 243) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0029940 k( 244) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0029940 k( 245) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0029940 k( 246) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029940 k( 247) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029940 k( 248) = ( 0.5000000 0.0080187 0.6010322), wk = 0.0029940 k( 249) = ( 0.5000000 0.0160375 0.5896920), wk = 0.0029940 k( 250) = ( 0.5000000 0.0240563 0.5783518), wk = 0.0029940 k( 251) = ( 0.5000000 0.0320750 0.5670115), wk = 0.0029940 k( 252) = ( 0.5000000 0.0400938 0.5556713), wk = 0.0029940 k( 253) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0029940 k( 254) = ( 0.5000000 0.0561313 0.5329908), wk = 0.0029940 k( 255) = ( 0.5000000 0.0641500 0.5216506), wk = 0.0029940 k( 256) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0029940 k( 257) = ( 0.5000000 0.0801875 0.4989701), wk = 0.0029940 k( 258) = ( 0.5000000 0.0882063 0.4876299), wk = 0.0029940 k( 259) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0029940 k( 260) = ( 0.5000000 0.1042438 0.4649494), wk = 0.0029940 k( 261) = ( 0.5000000 0.1122625 0.4536092), wk = 0.0029940 k( 262) = ( 0.5000000 0.1202813 0.4422690), wk = 0.0029940 k( 263) = ( 0.5000000 0.1283001 0.4309288), wk = 0.0029940 k( 264) = ( 0.5000000 0.1363188 0.4195885), wk = 0.0029940 k( 265) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0029940 k( 266) = ( 0.5000000 0.1523563 0.3969081), wk = 0.0029940 k( 267) = ( 0.5000000 0.1603751 0.3855678), wk = 0.0029940 k( 268) = ( 0.5000000 0.1683938 0.3742276), wk = 0.0029940 k( 269) = ( 0.5000000 0.1764126 0.3628874), wk = 0.0029940 k( 270) = ( 0.5000000 0.1844313 0.3515471), wk = 0.0029940 k( 271) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0029940 k( 272) = ( 0.5000000 0.2004688 0.3288667), wk = 0.0029940 k( 273) = ( 0.5000000 0.2084876 0.3175264), wk = 0.0029940 k( 274) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0029940 k( 275) = ( 0.5000000 0.2245251 0.2948460), wk = 0.0029940 k( 276) = ( 0.5000000 0.2325439 0.2835058), wk = 0.0029940 k( 277) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0029940 k( 278) = ( 0.5000000 0.2485814 0.2608253), wk = 0.0029940 k( 279) = ( 0.5000000 0.2566001 0.2494851), wk = 0.0029940 k( 280) = ( 0.5000000 0.2646189 0.2381448), wk = 0.0029940 k( 281) = ( 0.5000000 0.2726376 0.2268046), wk = 0.0029940 k( 282) = ( 0.5000000 0.2806564 0.2154644), wk = 0.0029940 k( 283) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 284) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 285) = ( 0.4959677 0.2863471 0.2172935), wk = 0.0029940 k( 286) = ( 0.4919355 0.2840191 0.2304627), wk = 0.0029940 k( 287) = ( 0.4879032 0.2816911 0.2436320), wk = 0.0029940 k( 288) = ( 0.4838710 0.2793630 0.2568013), wk = 0.0029940 k( 289) = ( 0.4798387 0.2770350 0.2699706), wk = 0.0029940 k( 290) = ( 0.4758064 0.2747070 0.2831399), wk = 0.0029940 k( 291) = ( 0.4717742 0.2723790 0.2963092), wk = 0.0029940 k( 292) = ( 0.4677419 0.2700509 0.3094785), wk = 0.0029940 k( 293) = ( 0.4637097 0.2677229 0.3226478), wk = 0.0029940 k( 294) = ( 0.4596774 0.2653949 0.3358171), wk = 0.0029940 k( 295) = ( 0.4556452 0.2630669 0.3489864), wk = 0.0029940 k( 296) = ( 0.4516129 0.2607388 0.3621557), wk = 0.0029940 k( 297) = ( 0.4475807 0.2584108 0.3753250), wk = 0.0029940 k( 298) = ( 0.4435484 0.2560828 0.3884943), wk = 0.0029940 k( 299) = ( 0.4395161 0.2537548 0.4016636), wk = 0.0029940 k( 300) = ( 0.4354839 0.2514267 0.4148329), wk = 0.0029940 k( 301) = ( 0.4314516 0.2490987 0.4280022), wk = 0.0029940 k( 302) = ( 0.4274193 0.2467707 0.4411715), wk = 0.0029940 k( 303) = ( 0.4233871 0.2444427 0.4543408), wk = 0.0029940 k( 304) = ( 0.4193548 0.2421146 0.4675101), wk = 0.0029940 k( 305) = ( 0.4153226 0.2397866 0.4806794), wk = 0.0029940 k( 306) = ( 0.4112903 0.2374586 0.4938487), wk = 0.0029940 k( 307) = ( 0.4072581 0.2351306 0.5070180), wk = 0.0029940 k( 308) = ( 0.4032258 0.2328025 0.5201873), wk = 0.0029940 k( 309) = ( 0.3991936 0.2304745 0.5333566), wk = 0.0029940 k( 310) = ( 0.3951613 0.2281465 0.5465259), wk = 0.0029940 k( 311) = ( 0.3911290 0.2258185 0.5596952), wk = 0.0029940 k( 312) = ( 0.3870968 0.2234904 0.5728645), wk = 0.0029940 k( 313) = ( 0.3830645 0.2211624 0.5860338), wk = 0.0029940 k( 314) = ( 0.3790323 0.2188344 0.5992031), wk = 0.0029940 k( 315) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029940 k( 316) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029940 k( 317) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0029940 k( 318) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0029940 k( 319) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0029940 k( 320) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0029940 k( 321) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0029940 k( 322) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0029940 k( 323) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0029940 k( 324) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0029940 k( 325) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0029940 k( 326) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0029940 k( 327) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0029940 k( 328) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0029940 k( 329) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0029940 k( 330) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0029940 k( 331) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0029940 k( 332) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0029940 k( 333) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0029940 k( 334) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029940 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 2) = ( 0.0100000 -0.0000000 0.0100000), wk = 0.0029940 k( 3) = ( 0.0200000 -0.0000000 0.0200000), wk = 0.0029940 k( 4) = ( 0.0300000 -0.0000000 0.0300000), wk = 0.0029940 k( 5) = ( 0.0400000 -0.0000000 0.0400000), wk = 0.0029940 k( 6) = ( 0.0500000 -0.0000000 0.0500000), wk = 0.0029940 k( 7) = ( 0.0600000 -0.0000000 0.0600000), wk = 0.0029940 k( 8) = ( 0.0700000 -0.0000000 0.0700000), wk = 0.0029940 k( 9) = ( 0.0800000 -0.0000000 0.0800000), wk = 0.0029940 k( 10) = ( 0.0900000 0.0000000 0.0900000), wk = 0.0029940 k( 11) = ( 0.1000000 -0.0000000 0.1000000), wk = 0.0029940 k( 12) = ( 0.1100000 0.0000000 0.1100000), wk = 0.0029940 k( 13) = ( 0.1200000 -0.0000000 0.1200000), wk = 0.0029940 k( 14) = ( 0.1300000 -0.0000000 0.1300000), wk = 0.0029940 k( 15) = ( 0.1400000 -0.0000000 0.1400000), wk = 0.0029940 k( 16) = ( 0.1500000 -0.0000000 0.1500000), wk = 0.0029940 k( 17) = ( 0.1600000 -0.0000000 0.1600000), wk = 0.0029940 k( 18) = ( 0.1700000 0.0000000 0.1700000), wk = 0.0029940 k( 19) = ( 0.1800000 0.0000000 0.1800000), wk = 0.0029940 k( 20) = ( 0.1900000 -0.0000000 0.1900000), wk = 0.0029940 k( 21) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0029940 k( 22) = ( 0.2100000 -0.0000000 0.2100000), wk = 0.0029940 k( 23) = ( 0.2200000 0.0000000 0.2200000), wk = 0.0029940 k( 24) = ( 0.2300000 -0.0000000 0.2300000), wk = 0.0029940 k( 25) = ( 0.2400000 -0.0000000 0.2400000), wk = 0.0029940 k( 26) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0029940 k( 27) = ( 0.2600000 -0.0000000 0.2600000), wk = 0.0029940 k( 28) = ( 0.2700000 0.0000000 0.2700000), wk = 0.0029940 k( 29) = ( 0.2800000 -0.0000000 0.2800000), wk = 0.0029940 k( 30) = ( 0.2900000 -0.0000000 0.2900000), wk = 0.0029940 k( 31) = ( 0.3000000 -0.0000000 0.3000000), wk = 0.0029940 k( 32) = ( 0.3100000 -0.0000000 0.3100000), wk = 0.0029940 k( 33) = ( 0.3200000 -0.0000000 0.3200000), wk = 0.0029940 k( 34) = ( 0.3300000 -0.0000000 0.3300000), wk = 0.0029940 k( 35) = ( 0.3400000 0.0000000 0.3400000), wk = 0.0029940 k( 36) = ( 0.3500000 -0.0000000 0.3500000), wk = 0.0029940 k( 37) = ( 0.3600000 0.0000000 0.3600000), wk = 0.0029940 k( 38) = ( 0.3700000 -0.0000000 0.3700000), wk = 0.0029940 k( 39) = ( 0.3800000 -0.0000000 0.3800000), wk = 0.0029940 k( 40) = ( 0.3900000 -0.0000000 0.3900000), wk = 0.0029940 k( 41) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0029940 k( 42) = ( 0.4100000 -0.0000000 0.4100000), wk = 0.0029940 k( 43) = ( 0.4200000 -0.0000000 0.4200000), wk = 0.0029940 k( 44) = ( 0.4300000 0.0000000 0.4300000), wk = 0.0029940 k( 45) = ( 0.4400000 0.0000000 0.4400000), wk = 0.0029940 k( 46) = ( 0.4500000 -0.0000000 0.4500000), wk = 0.0029940 k( 47) = ( 0.4600000 -0.0000000 0.4600000), wk = 0.0029940 k( 48) = ( 0.4700000 -0.0000000 0.4700000), wk = 0.0029940 k( 49) = ( 0.4800000 -0.0000000 0.4800000), wk = 0.0029940 k( 50) = ( 0.4900000 -0.0000000 0.4900000), wk = 0.0029940 k( 51) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029940 k( 52) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029940 k( 53) = ( 0.5000000 0.0100000 0.5100000), wk = 0.0029940 k( 54) = ( 0.5000000 0.0200000 0.5200000), wk = 0.0029940 k( 55) = ( 0.5000000 0.0300000 0.5300000), wk = 0.0029940 k( 56) = ( 0.5000000 0.0400000 0.5400000), wk = 0.0029940 k( 57) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0029940 k( 58) = ( 0.5000000 0.0600000 0.5600000), wk = 0.0029940 k( 59) = ( 0.5000000 0.0700000 0.5700000), wk = 0.0029940 k( 60) = ( 0.5000000 0.0800000 0.5800000), wk = 0.0029940 k( 61) = ( 0.5000000 0.0900000 0.5900000), wk = 0.0029940 k( 62) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0029940 k( 63) = ( 0.5000000 0.1100000 0.6100000), wk = 0.0029940 k( 64) = ( 0.5000000 0.1200000 0.6200000), wk = 0.0029940 k( 65) = ( 0.5000000 0.1300000 0.6300000), wk = 0.0029940 k( 66) = ( 0.5000000 0.1400000 0.6400000), wk = 0.0029940 k( 67) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0029940 k( 68) = ( 0.5000000 0.1600000 0.6600000), wk = 0.0029940 k( 69) = ( 0.5000000 0.1700000 0.6700000), wk = 0.0029940 k( 70) = ( 0.5000000 0.1800000 0.6800000), wk = 0.0029940 k( 71) = ( 0.5000000 0.1900000 0.6900000), wk = 0.0029940 k( 72) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0029940 k( 73) = ( 0.5000000 0.2100000 0.7100000), wk = 0.0029940 k( 74) = ( 0.5000000 0.2200000 0.7200000), wk = 0.0029940 k( 75) = ( 0.5000000 0.2300000 0.7300000), wk = 0.0029940 k( 76) = ( 0.5000000 0.2400000 0.7400000), wk = 0.0029940 k( 77) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029940 k( 78) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029940 k( 79) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0029940 k( 80) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0029940 k( 81) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0029940 k( 82) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0029940 k( 83) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0029940 k( 84) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0029940 k( 85) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0029940 k( 86) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0029940 k( 87) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0029940 k( 88) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0029940 k( 89) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0029940 k( 90) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0029940 k( 91) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0029940 k( 92) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0029940 k( 93) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0029940 k( 94) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0029940 k( 95) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0029940 k( 96) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029940 k( 97) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029940 k( 98) = ( 0.3679245 0.3679245 0.7358491), wk = 0.0029940 k( 99) = ( 0.3608491 0.3608491 0.7216981), wk = 0.0029940 k( 100) = ( 0.3537736 0.3537736 0.7075472), wk = 0.0029940 k( 101) = ( 0.3466981 0.3466981 0.6933962), wk = 0.0029940 k( 102) = ( 0.3396226 0.3396226 0.6792453), wk = 0.0029940 k( 103) = ( 0.3325472 0.3325472 0.6650943), wk = 0.0029940 k( 104) = ( 0.3254717 0.3254717 0.6509434), wk = 0.0029940 k( 105) = ( 0.3183962 0.3183962 0.6367925), wk = 0.0029940 k( 106) = ( 0.3113207 0.3113207 0.6226415), wk = 0.0029940 k( 107) = ( 0.3042453 0.3042453 0.6084906), wk = 0.0029940 k( 108) = ( 0.2971698 0.2971698 0.5943396), wk = 0.0029940 k( 109) = ( 0.2900943 0.2900943 0.5801887), wk = 0.0029940 k( 110) = ( 0.2830189 0.2830189 0.5660377), wk = 0.0029940 k( 111) = ( 0.2759434 0.2759434 0.5518868), wk = 0.0029940 k( 112) = ( 0.2688679 0.2688679 0.5377359), wk = 0.0029940 k( 113) = ( 0.2617925 0.2617925 0.5235849), wk = 0.0029940 k( 114) = ( 0.2547170 0.2547170 0.5094340), wk = 0.0029940 k( 115) = ( 0.2476415 0.2476415 0.4952830), wk = 0.0029940 k( 116) = ( 0.2405660 0.2405660 0.4811321), wk = 0.0029940 k( 117) = ( 0.2334906 0.2334906 0.4669811), wk = 0.0029940 k( 118) = ( 0.2264151 0.2264151 0.4528302), wk = 0.0029940 k( 119) = ( 0.2193396 0.2193396 0.4386793), wk = 0.0029940 k( 120) = ( 0.2122642 0.2122642 0.4245283), wk = 0.0029940 k( 121) = ( 0.2051887 0.2051887 0.4103774), wk = 0.0029940 k( 122) = ( 0.1981132 0.1981132 0.3962264), wk = 0.0029940 k( 123) = ( 0.1910377 0.1910377 0.3820755), wk = 0.0029940 k( 124) = ( 0.1839623 0.1839623 0.3679245), wk = 0.0029940 k( 125) = ( 0.1768868 0.1768868 0.3537736), wk = 0.0029940 k( 126) = ( 0.1698113 0.1698113 0.3396226), wk = 0.0029940 k( 127) = ( 0.1627358 0.1627358 0.3254717), wk = 0.0029940 k( 128) = ( 0.1556604 0.1556604 0.3113208), wk = 0.0029940 k( 129) = ( 0.1485849 0.1485849 0.2971698), wk = 0.0029940 k( 130) = ( 0.1415094 0.1415094 0.2830189), wk = 0.0029940 k( 131) = ( 0.1344340 0.1344340 0.2688679), wk = 0.0029940 k( 132) = ( 0.1273585 0.1273585 0.2547170), wk = 0.0029940 k( 133) = ( 0.1202830 0.1202830 0.2405660), wk = 0.0029940 k( 134) = ( 0.1132076 0.1132076 0.2264151), wk = 0.0029940 k( 135) = ( 0.1061321 0.1061321 0.2122642), wk = 0.0029940 k( 136) = ( 0.0990566 0.0990566 0.1981132), wk = 0.0029940 k( 137) = ( 0.0919811 0.0919811 0.1839623), wk = 0.0029940 k( 138) = ( 0.0849057 0.0849057 0.1698113), wk = 0.0029940 k( 139) = ( 0.0778302 0.0778302 0.1556604), wk = 0.0029940 k( 140) = ( 0.0707547 0.0707547 0.1415094), wk = 0.0029940 k( 141) = ( 0.0636793 0.0636793 0.1273585), wk = 0.0029940 k( 142) = ( 0.0566038 0.0566038 0.1132076), wk = 0.0029940 k( 143) = ( 0.0495283 0.0495283 0.0990566), wk = 0.0029940 k( 144) = ( 0.0424528 0.0424528 0.0849057), wk = 0.0029940 k( 145) = ( 0.0353774 0.0353774 0.0707547), wk = 0.0029940 k( 146) = ( 0.0283019 0.0283019 0.0566038), wk = 0.0029940 k( 147) = ( 0.0212264 0.0212264 0.0424528), wk = 0.0029940 k( 148) = ( 0.0141509 0.0141509 0.0283019), wk = 0.0029940 k( 149) = ( 0.0070755 0.0070755 0.0141509), wk = 0.0029940 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 152) = ( 0.0113636 0.0113636 0.0113636), wk = 0.0029940 k( 153) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0029940 k( 154) = ( 0.0340909 0.0340909 0.0340909), wk = 0.0029940 k( 155) = ( 0.0454546 0.0454546 0.0454546), wk = 0.0029940 k( 156) = ( 0.0568182 0.0568182 0.0568182), wk = 0.0029940 k( 157) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0029940 k( 158) = ( 0.0795455 0.0795455 0.0795455), wk = 0.0029940 k( 159) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0029940 k( 160) = ( 0.1022727 0.1022727 0.1022727), wk = 0.0029940 k( 161) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0029940 k( 162) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0029940 k( 163) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0029940 k( 164) = ( 0.1477273 0.1477273 0.1477273), wk = 0.0029940 k( 165) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0029940 k( 166) = ( 0.1704546 0.1704546 0.1704546), wk = 0.0029940 k( 167) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0029940 k( 168) = ( 0.1931818 0.1931818 0.1931818), wk = 0.0029940 k( 169) = ( 0.2045454 0.2045454 0.2045455), wk = 0.0029940 k( 170) = ( 0.2159091 0.2159091 0.2159091), wk = 0.0029940 k( 171) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0029940 k( 172) = ( 0.2386364 0.2386364 0.2386364), wk = 0.0029940 k( 173) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029940 k( 174) = ( 0.2613636 0.2613636 0.2613636), wk = 0.0029940 k( 175) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0029940 k( 176) = ( 0.2840909 0.2840909 0.2840909), wk = 0.0029940 k( 177) = ( 0.2954545 0.2954546 0.2954546), wk = 0.0029940 k( 178) = ( 0.3068182 0.3068182 0.3068182), wk = 0.0029940 k( 179) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0029940 k( 180) = ( 0.3295455 0.3295455 0.3295455), wk = 0.0029940 k( 181) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0029940 k( 182) = ( 0.3522727 0.3522727 0.3522727), wk = 0.0029940 k( 183) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0029940 k( 184) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0029940 k( 185) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0029940 k( 186) = ( 0.3977273 0.3977273 0.3977273), wk = 0.0029940 k( 187) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0029940 k( 188) = ( 0.4204545 0.4204546 0.4204546), wk = 0.0029940 k( 189) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0029940 k( 190) = ( 0.4431818 0.4431818 0.4431818), wk = 0.0029940 k( 191) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0029940 k( 192) = ( 0.4659091 0.4659091 0.4659091), wk = 0.0029940 k( 193) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0029940 k( 194) = ( 0.4886364 0.4886364 0.4886364), wk = 0.0029940 k( 195) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 196) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 197) = ( 0.5040323 0.4919355 0.5040323), wk = 0.0029940 k( 198) = ( 0.5080645 0.4838710 0.5080645), wk = 0.0029940 k( 199) = ( 0.5120968 0.4758065 0.5120968), wk = 0.0029940 k( 200) = ( 0.5161290 0.4677419 0.5161290), wk = 0.0029940 k( 201) = ( 0.5201613 0.4596774 0.5201613), wk = 0.0029940 k( 202) = ( 0.5241936 0.4516129 0.5241936), wk = 0.0029940 k( 203) = ( 0.5282258 0.4435484 0.5282258), wk = 0.0029940 k( 204) = ( 0.5322581 0.4354839 0.5322581), wk = 0.0029940 k( 205) = ( 0.5362903 0.4274194 0.5362903), wk = 0.0029940 k( 206) = ( 0.5403226 0.4193548 0.5403226), wk = 0.0029940 k( 207) = ( 0.5443548 0.4112903 0.5443548), wk = 0.0029940 k( 208) = ( 0.5483871 0.4032258 0.5483871), wk = 0.0029940 k( 209) = ( 0.5524193 0.3951613 0.5524193), wk = 0.0029940 k( 210) = ( 0.5564516 0.3870968 0.5564516), wk = 0.0029940 k( 211) = ( 0.5604839 0.3790323 0.5604839), wk = 0.0029940 k( 212) = ( 0.5645161 0.3709677 0.5645161), wk = 0.0029940 k( 213) = ( 0.5685484 0.3629032 0.5685484), wk = 0.0029940 k( 214) = ( 0.5725807 0.3548387 0.5725807), wk = 0.0029940 k( 215) = ( 0.5766129 0.3467742 0.5766129), wk = 0.0029940 k( 216) = ( 0.5806452 0.3387097 0.5806452), wk = 0.0029940 k( 217) = ( 0.5846774 0.3306452 0.5846774), wk = 0.0029940 k( 218) = ( 0.5887097 0.3225807 0.5887097), wk = 0.0029940 k( 219) = ( 0.5927419 0.3145161 0.5927419), wk = 0.0029940 k( 220) = ( 0.5967742 0.3064516 0.5967742), wk = 0.0029940 k( 221) = ( 0.6008064 0.2983871 0.6008064), wk = 0.0029940 k( 222) = ( 0.6048387 0.2903226 0.6048387), wk = 0.0029940 k( 223) = ( 0.6088710 0.2822581 0.6088710), wk = 0.0029940 k( 224) = ( 0.6129032 0.2741936 0.6129032), wk = 0.0029940 k( 225) = ( 0.6169355 0.2661290 0.6169355), wk = 0.0029940 k( 226) = ( 0.6209677 0.2580645 0.6209677), wk = 0.0029940 k( 227) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029940 k( 228) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029940 k( 229) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0029940 k( 230) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0029940 k( 231) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0029940 k( 232) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0029940 k( 233) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0029940 k( 234) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0029940 k( 235) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0029940 k( 236) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0029940 k( 237) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0029940 k( 238) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0029940 k( 239) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0029940 k( 240) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0029940 k( 241) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0029940 k( 242) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0029940 k( 243) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0029940 k( 244) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0029940 k( 245) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0029940 k( 246) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029940 k( 247) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029940 k( 248) = ( 0.5000000 0.2569444 0.7430556), wk = 0.0029940 k( 249) = ( 0.5000000 0.2638889 0.7361111), wk = 0.0029940 k( 250) = ( 0.5000000 0.2708333 0.7291667), wk = 0.0029940 k( 251) = ( 0.5000000 0.2777778 0.7222222), wk = 0.0029940 k( 252) = ( 0.5000000 0.2847222 0.7152778), wk = 0.0029940 k( 253) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0029940 k( 254) = ( 0.5000000 0.2986111 0.7013889), wk = 0.0029940 k( 255) = ( 0.5000000 0.3055556 0.6944444), wk = 0.0029940 k( 256) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0029940 k( 257) = ( 0.5000000 0.3194444 0.6805556), wk = 0.0029940 k( 258) = ( 0.5000000 0.3263889 0.6736111), wk = 0.0029940 k( 259) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0029940 k( 260) = ( 0.5000000 0.3402778 0.6597222), wk = 0.0029940 k( 261) = ( 0.5000000 0.3472222 0.6527778), wk = 0.0029940 k( 262) = ( 0.5000000 0.3541667 0.6458333), wk = 0.0029940 k( 263) = ( 0.5000000 0.3611111 0.6388889), wk = 0.0029940 k( 264) = ( 0.5000000 0.3680556 0.6319444), wk = 0.0029940 k( 265) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0029940 k( 266) = ( 0.5000000 0.3819444 0.6180556), wk = 0.0029940 k( 267) = ( 0.5000000 0.3888889 0.6111111), wk = 0.0029940 k( 268) = ( 0.5000000 0.3958333 0.6041667), wk = 0.0029940 k( 269) = ( 0.5000000 0.4027778 0.5972222), wk = 0.0029940 k( 270) = ( 0.5000000 0.4097222 0.5902778), wk = 0.0029940 k( 271) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0029940 k( 272) = ( 0.5000000 0.4236111 0.5763889), wk = 0.0029940 k( 273) = ( 0.5000000 0.4305556 0.5694444), wk = 0.0029940 k( 274) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0029940 k( 275) = ( 0.5000000 0.4444444 0.5555556), wk = 0.0029940 k( 276) = ( 0.5000000 0.4513889 0.5486111), wk = 0.0029940 k( 277) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0029940 k( 278) = ( 0.5000000 0.4652778 0.5347222), wk = 0.0029940 k( 279) = ( 0.5000000 0.4722222 0.5277778), wk = 0.0029940 k( 280) = ( 0.5000000 0.4791667 0.5208333), wk = 0.0029940 k( 281) = ( 0.5000000 0.4861111 0.5138889), wk = 0.0029940 k( 282) = ( 0.5000000 0.4930556 0.5069444), wk = 0.0029940 k( 283) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 284) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 285) = ( 0.4959677 0.4959677 0.5080645), wk = 0.0029940 k( 286) = ( 0.4919355 0.4919355 0.5161290), wk = 0.0029940 k( 287) = ( 0.4879032 0.4879032 0.5241936), wk = 0.0029940 k( 288) = ( 0.4838710 0.4838710 0.5322581), wk = 0.0029940 k( 289) = ( 0.4798387 0.4798387 0.5403226), wk = 0.0029940 k( 290) = ( 0.4758064 0.4758065 0.5483871), wk = 0.0029940 k( 291) = ( 0.4717742 0.4717742 0.5564516), wk = 0.0029940 k( 292) = ( 0.4677419 0.4677419 0.5645161), wk = 0.0029940 k( 293) = ( 0.4637097 0.4637097 0.5725807), wk = 0.0029940 k( 294) = ( 0.4596774 0.4596774 0.5806452), wk = 0.0029940 k( 295) = ( 0.4556452 0.4556452 0.5887097), wk = 0.0029940 k( 296) = ( 0.4516129 0.4516129 0.5967742), wk = 0.0029940 k( 297) = ( 0.4475807 0.4475807 0.6048387), wk = 0.0029940 k( 298) = ( 0.4435484 0.4435484 0.6129032), wk = 0.0029940 k( 299) = ( 0.4395161 0.4395161 0.6209677), wk = 0.0029940 k( 300) = ( 0.4354839 0.4354839 0.6290323), wk = 0.0029940 k( 301) = ( 0.4314516 0.4314516 0.6370968), wk = 0.0029940 k( 302) = ( 0.4274193 0.4274194 0.6451613), wk = 0.0029940 k( 303) = ( 0.4233871 0.4233871 0.6532258), wk = 0.0029940 k( 304) = ( 0.4193548 0.4193548 0.6612903), wk = 0.0029940 k( 305) = ( 0.4153226 0.4153226 0.6693548), wk = 0.0029940 k( 306) = ( 0.4112903 0.4112903 0.6774193), wk = 0.0029940 k( 307) = ( 0.4072581 0.4072581 0.6854839), wk = 0.0029940 k( 308) = ( 0.4032258 0.4032258 0.6935484), wk = 0.0029940 k( 309) = ( 0.3991936 0.3991936 0.7016129), wk = 0.0029940 k( 310) = ( 0.3951613 0.3951613 0.7096774), wk = 0.0029940 k( 311) = ( 0.3911290 0.3911290 0.7177419), wk = 0.0029940 k( 312) = ( 0.3870968 0.3870968 0.7258065), wk = 0.0029940 k( 313) = ( 0.3830645 0.3830645 0.7338710), wk = 0.0029940 k( 314) = ( 0.3790323 0.3790323 0.7419355), wk = 0.0029940 k( 315) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029940 k( 316) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029940 k( 317) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0029940 k( 318) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0029940 k( 319) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0029940 k( 320) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0029940 k( 321) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0029940 k( 322) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0029940 k( 323) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0029940 k( 324) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0029940 k( 325) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0029940 k( 326) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0029940 k( 327) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0029940 k( 328) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0029940 k( 329) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0029940 k( 330) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0029940 k( 331) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0029940 k( 332) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0029940 k( 333) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0029940 k( 334) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029940 Dense grid: 60039 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 438, 36) NL pseudopotentials 0.39 Mb ( 219, 116) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1669) G-vector shells 0.00 Mb ( 441) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.96 Mb ( 438, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.13 Mb ( 116, 2, 36) The potential is recalculated from file : ./LiAlAg2.save/charge-density.dat Starting wfc are 54 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.1 secs Computing kpt #: 2 total cpu time spent up to now is 3.6 secs Computing kpt #: 3 total cpu time spent up to now is 4.1 secs Computing kpt #: 4 total cpu time spent up to now is 4.5 secs Computing kpt #: 5 total cpu time spent up to now is 4.9 secs Computing kpt #: 6 total cpu time spent up to now is 5.4 secs Computing kpt #: 7 total cpu time spent up to now is 5.8 secs Computing kpt #: 8 total cpu time spent up to now is 6.2 secs Computing kpt #: 9 total cpu time spent up to now is 6.7 secs Computing kpt #: 10 total cpu time spent up to now is 7.1 secs Computing kpt #: 11 total cpu time spent up to now is 7.6 secs Computing kpt #: 12 total cpu time spent up to now is 8.0 secs Computing kpt #: 13 total cpu time spent up to now is 8.5 secs Computing kpt #: 14 total cpu time spent up to now is 8.9 secs Computing kpt #: 15 total cpu time spent up to now is 9.4 secs Computing kpt #: 16 total cpu time spent up to now is 9.9 secs Computing kpt #: 17 total cpu time spent up to now is 10.4 secs Computing kpt #: 18 total cpu time spent up to now is 10.8 secs Computing kpt #: 19 total cpu time spent up to now is 11.3 secs Computing kpt #: 20 total cpu time spent up to now is 11.8 secs Computing kpt #: 21 total cpu time spent up to now is 12.2 secs Computing kpt #: 22 total cpu time spent up to now is 12.7 secs Computing kpt #: 23 total cpu time spent up to now is 13.1 secs Computing kpt #: 24 total cpu time spent up to now is 13.6 secs Computing kpt #: 25 total cpu time spent up to now is 14.1 secs Computing kpt #: 26 total cpu time spent up to now is 14.7 secs Computing kpt #: 27 total cpu time spent up to now is 15.2 secs Computing kpt #: 28 total cpu time spent up to now is 15.8 secs Computing kpt #: 29 total cpu time spent up to now is 16.4 secs Computing kpt #: 30 total cpu time spent up to now is 17.0 secs Computing kpt #: 31 total cpu time spent up to now is 17.6 secs Computing kpt #: 32 total cpu time spent up to now is 18.2 secs Computing kpt #: 33 total cpu time spent up to now is 18.8 secs Computing kpt #: 34 total cpu time spent up to now is 19.4 secs Computing kpt #: 35 total cpu time spent up to now is 20.1 secs Computing kpt #: 36 total cpu time spent up to now is 20.7 secs Computing kpt #: 37 total cpu time spent up to now is 21.3 secs Computing kpt #: 38 total cpu time spent up to now is 21.9 secs Computing kpt #: 39 total cpu time spent up to now is 22.5 secs Computing kpt #: 40 total cpu time spent up to now is 23.2 secs Computing kpt #: 41 total cpu time spent up to now is 23.9 secs Computing kpt #: 42 total cpu time spent up to now is 24.6 secs Computing kpt #: 43 total cpu time spent up to now is 25.3 secs Computing kpt #: 44 total cpu time spent up to now is 26.1 secs Computing kpt #: 45 total cpu time spent up to now is 27.3 secs Computing kpt #: 46 total cpu time spent up to now is 28.1 secs Computing kpt #: 47 total cpu time spent up to now is 28.7 secs Computing kpt #: 48 total cpu time spent up to now is 29.3 secs Computing kpt #: 49 total cpu time spent up to now is 29.8 secs Computing kpt #: 50 total cpu time spent up to now is 30.3 secs Computing kpt #: 51 total cpu time spent up to now is 30.8 secs Computing kpt #: 52 total cpu time spent up to now is 31.3 secs Computing kpt #: 53 total cpu time spent up to now is 31.8 secs Computing kpt #: 54 total cpu time spent up to now is 32.3 secs Computing kpt #: 55 total cpu time spent up to now is 32.9 secs Computing kpt #: 56 total cpu time spent up to now is 33.4 secs Computing kpt #: 57 total cpu time spent up to now is 33.9 secs Computing kpt #: 58 total cpu time spent up to now is 34.4 secs Computing kpt #: 59 total cpu time spent up to now is 34.9 secs Computing kpt #: 60 total cpu time spent up to now is 35.4 secs Computing kpt #: 61 total cpu time spent up to now is 35.9 secs Computing kpt #: 62 total cpu time spent up to now is 36.3 secs Computing kpt #: 63 total cpu time spent up to now is 36.7 secs Computing kpt #: 64 total cpu time spent up to now is 37.1 secs Computing kpt #: 65 total cpu time spent up to now is 37.5 secs Computing kpt #: 66 total cpu time spent up to now is 37.9 secs Computing kpt #: 67 total cpu time spent up to now is 38.3 secs Computing kpt #: 68 total cpu time spent up to now is 38.7 secs Computing kpt #: 69 total cpu time spent up to now is 39.2 secs Computing kpt #: 70 total cpu time spent up to now is 39.6 secs Computing kpt #: 71 total cpu time spent up to now is 40.0 secs Computing kpt #: 72 total cpu time spent up to now is 40.4 secs Computing kpt #: 73 total cpu time spent up to now is 40.9 secs Computing kpt #: 74 total cpu time spent up to now is 41.3 secs Computing kpt #: 75 total cpu time spent up to now is 41.7 secs Computing kpt #: 76 total cpu time spent up to now is 42.2 secs Computing kpt #: 77 total cpu time spent up to now is 42.6 secs Computing kpt #: 78 total cpu time spent up to now is 43.1 secs Computing kpt #: 79 total cpu time spent up to now is 43.5 secs Computing kpt #: 80 total cpu time spent up to now is 44.0 secs Computing kpt #: 81 total cpu time spent up to now is 44.4 secs Computing kpt #: 82 total cpu time spent up to now is 44.8 secs Computing kpt #: 83 total cpu time spent up to now is 45.3 secs Computing kpt #: 84 total cpu time spent up to now is 45.7 secs Computing kpt #: 85 total cpu time spent up to now is 46.2 secs Computing kpt #: 86 total cpu time spent up to now is 46.7 secs Computing kpt #: 87 total cpu time spent up to now is 47.2 secs Computing kpt #: 88 total cpu time spent up to now is 47.6 secs Computing kpt #: 89 total cpu time spent up to now is 48.1 secs Computing kpt #: 90 total cpu time spent up to now is 48.5 secs Computing kpt #: 91 total cpu time spent up to now is 48.9 secs Computing kpt #: 92 total cpu time spent up to now is 49.3 secs Computing kpt #: 93 total cpu time spent up to now is 49.8 secs Computing kpt #: 94 total cpu time spent up to now is 50.2 secs Computing kpt #: 95 total cpu time spent up to now is 50.7 secs Computing kpt #: 96 total cpu time spent up to now is 51.2 secs Computing kpt #: 97 total cpu time spent up to now is 51.7 secs Computing kpt #: 98 total cpu time spent up to now is 52.2 secs Computing kpt #: 99 total cpu time spent up to now is 52.7 secs Computing kpt #: 100 total cpu time spent up to now is 53.1 secs Computing kpt #: 101 total cpu time spent up to now is 53.5 secs Computing kpt #: 102 total cpu time spent up to now is 54.0 secs Computing kpt #: 103 total cpu time spent up to now is 54.4 secs Computing kpt #: 104 total cpu time spent up to now is 54.8 secs Computing kpt #: 105 total cpu time spent up to now is 55.3 secs Computing kpt #: 106 total cpu time spent up to now is 55.8 secs Computing kpt #: 107 total cpu time spent up to now is 56.2 secs Computing kpt #: 108 total cpu time spent up to now is 56.7 secs Computing kpt #: 109 total cpu time spent up to now is 57.1 secs Computing kpt #: 110 total cpu time spent up to now is 57.6 secs Computing kpt #: 111 total cpu time spent up to now is 58.2 secs Computing kpt #: 112 total cpu time spent up to now is 58.7 secs Computing kpt #: 113 total cpu time spent up to now is 59.2 secs Computing kpt #: 114 total cpu time spent up to now is 59.7 secs Computing kpt #: 115 total cpu time spent up to now is 60.2 secs Computing kpt #: 116 total cpu time spent up to now is 60.8 secs Computing kpt #: 117 total cpu time spent up to now is 61.3 secs Computing kpt #: 118 total cpu time spent up to now is 61.8 secs Computing kpt #: 119 total cpu time spent up to now is 62.2 secs Computing kpt #: 120 total cpu time spent up to now is 62.7 secs Computing kpt #: 121 total cpu time spent up to now is 63.1 secs Computing kpt #: 122 total cpu time spent up to now is 63.6 secs Computing kpt #: 123 total cpu time spent up to now is 64.0 secs Computing kpt #: 124 total cpu time spent up to now is 64.5 secs Computing kpt #: 125 total cpu time spent up to now is 65.0 secs Computing kpt #: 126 total cpu time spent up to now is 65.4 secs Computing kpt #: 127 total cpu time spent up to now is 65.9 secs Computing kpt #: 128 total cpu time spent up to now is 66.3 secs Computing kpt #: 129 total cpu time spent up to now is 66.7 secs Computing kpt #: 130 total cpu time spent up to now is 67.2 secs Computing kpt #: 131 total cpu time spent up to now is 67.6 secs Computing kpt #: 132 total cpu time spent up to now is 68.0 secs Computing kpt #: 133 total cpu time spent up to now is 68.5 secs Computing kpt #: 134 total cpu time spent up to now is 68.9 secs Computing kpt #: 135 total cpu time spent up to now is 69.3 secs Computing kpt #: 136 total cpu time spent up to now is 69.8 secs Computing kpt #: 137 total cpu time spent up to now is 70.2 secs Computing kpt #: 138 total cpu time spent up to now is 70.6 secs Computing kpt #: 139 total cpu time spent up to now is 71.1 secs Computing kpt #: 140 total cpu time spent up to now is 71.5 secs Computing kpt #: 141 total cpu time spent up to now is 71.9 secs Computing kpt #: 142 total cpu time spent up to now is 72.4 secs Computing kpt #: 143 total cpu time spent up to now is 72.8 secs Computing kpt #: 144 total cpu time spent up to now is 73.3 secs Computing kpt #: 145 total cpu time spent up to now is 73.7 secs Computing kpt #: 146 total cpu time spent up to now is 74.1 secs Computing kpt #: 147 total cpu time spent up to now is 74.6 secs Computing kpt #: 148 total cpu time spent up to now is 75.0 secs Computing kpt #: 149 total cpu time spent up to now is 75.5 secs Computing kpt #: 150 total cpu time spent up to now is 75.9 secs Computing kpt #: 151 total cpu time spent up to now is 76.4 secs Computing kpt #: 152 total cpu time spent up to now is 76.9 secs Computing kpt #: 153 total cpu time spent up to now is 77.3 secs Computing kpt #: 154 total cpu time spent up to now is 77.7 secs Computing kpt #: 155 total cpu time spent up to now is 78.2 secs Computing kpt #: 156 total cpu time spent up to now is 78.6 secs Computing kpt #: 157 total cpu time spent up to now is 79.1 secs Computing kpt #: 158 total cpu time spent up to now is 79.5 secs Computing kpt #: 159 total cpu time spent up to now is 80.0 secs Computing kpt #: 160 total cpu time spent up to now is 80.4 secs Computing kpt #: 161 total cpu time spent up to now is 80.8 secs Computing kpt #: 162 total cpu time spent up to now is 81.3 secs Computing kpt #: 163 total cpu time spent up to now is 81.7 secs Computing kpt #: 164 total cpu time spent up to now is 82.1 secs Computing kpt #: 165 total cpu time spent up to now is 82.6 secs Computing kpt #: 166 total cpu time spent up to now is 83.0 secs Computing kpt #: 167 total cpu time spent up to now is 83.4 secs Computing kpt #: 168 total cpu time spent up to now is 83.9 secs Computing kpt #: 169 total cpu time spent up to now is 84.3 secs Computing kpt #: 170 total cpu time spent up to now is 84.8 secs Computing kpt #: 171 total cpu time spent up to now is 85.2 secs Computing kpt #: 172 total cpu time spent up to now is 85.6 secs Computing kpt #: 173 total cpu time spent up to now is 86.0 secs Computing kpt #: 174 total cpu time spent up to now is 86.4 secs Computing kpt #: 175 total cpu time spent up to now is 86.8 secs Computing kpt #: 176 total cpu time spent up to now is 87.2 secs Computing kpt #: 177 total cpu time spent up to now is 87.6 secs Computing kpt #: 178 total cpu time spent up to now is 88.0 secs Computing kpt #: 179 total cpu time spent up to now is 88.4 secs Computing kpt #: 180 total cpu time spent up to now is 88.8 secs Computing kpt #: 181 total cpu time spent up to now is 89.2 secs Computing kpt #: 182 total cpu time spent up to now is 89.6 secs Computing kpt #: 183 total cpu time spent up to now is 90.0 secs Computing kpt #: 184 total cpu time spent up to now is 90.4 secs Computing kpt #: 185 total cpu time spent up to now is 90.7 secs Computing kpt #: 186 total cpu time spent up to now is 91.1 secs Computing kpt #: 187 total cpu time spent up to now is 91.5 secs Computing kpt #: 188 total cpu time spent up to now is 91.9 secs Computing kpt #: 189 total cpu time spent up to now is 92.2 secs Computing kpt #: 190 total cpu time spent up to now is 92.6 secs Computing kpt #: 191 total cpu time spent up to now is 93.0 secs Computing kpt #: 192 total cpu time spent up to now is 93.4 secs Computing kpt #: 193 total cpu time spent up to now is 93.7 secs Computing kpt #: 194 total cpu time spent up to now is 94.1 secs Computing kpt #: 195 total cpu time spent up to now is 94.5 secs Computing kpt #: 196 total cpu time spent up to now is 94.8 secs Computing kpt #: 197 total cpu time spent up to now is 95.2 secs Computing kpt #: 198 total cpu time spent up to now is 95.6 secs Computing kpt #: 199 total cpu time spent up to now is 96.0 secs Computing kpt #: 200 total cpu time spent up to now is 96.3 secs Computing kpt #: 201 total cpu time spent up to now is 96.7 secs Computing kpt #: 202 total cpu time spent up to now is 97.1 secs Computing kpt #: 203 total cpu time spent up to now is 97.5 secs Computing kpt #: 204 total cpu time spent up to now is 97.9 secs Computing kpt #: 205 total cpu time spent up to now is 98.3 secs Computing kpt #: 206 total cpu time spent up to now is 98.7 secs Computing kpt #: 207 total cpu time spent up to now is 99.0 secs Computing kpt #: 208 total cpu time spent up to now is 99.4 secs Computing kpt #: 209 total cpu time spent up to now is 99.8 secs Computing kpt #: 210 total cpu time spent up to now is 100.2 secs Computing kpt #: 211 total cpu time spent up to now is 100.6 secs Computing kpt #: 212 total cpu time spent up to now is 101.1 secs Computing kpt #: 213 total cpu time spent up to now is 101.5 secs Computing kpt #: 214 total cpu time spent up to now is 101.9 secs Computing kpt #: 215 total cpu time spent up to now is 102.3 secs Computing kpt #: 216 total cpu time spent up to now is 102.8 secs Computing kpt #: 217 total cpu time spent up to now is 103.2 secs Computing kpt #: 218 total cpu time spent up to now is 103.7 secs Computing kpt #: 219 total cpu time spent up to now is 104.1 secs Computing kpt #: 220 total cpu time spent up to now is 104.5 secs Computing kpt #: 221 total cpu time spent up to now is 105.0 secs Computing kpt #: 222 total cpu time spent up to now is 105.4 secs Computing kpt #: 223 total cpu time spent up to now is 106.5 secs Computing kpt #: 224 total cpu time spent up to now is 106.9 secs Computing kpt #: 225 total cpu time spent up to now is 107.4 secs Computing kpt #: 226 total cpu time spent up to now is 107.8 secs Computing kpt #: 227 total cpu time spent up to now is 108.3 secs Computing kpt #: 228 total cpu time spent up to now is 108.8 secs Computing kpt #: 229 total cpu time spent up to now is 109.2 secs Computing kpt #: 230 total cpu time spent up to now is 109.6 secs Computing kpt #: 231 total cpu time spent up to now is 110.1 secs Computing kpt #: 232 total cpu time spent up to now is 110.5 secs Computing kpt #: 233 total cpu time spent up to now is 110.9 secs Computing kpt #: 234 total cpu time spent up to now is 111.3 secs Computing kpt #: 235 total cpu time spent up to now is 111.7 secs Computing kpt #: 236 total cpu time spent up to now is 112.2 secs Computing kpt #: 237 total cpu time spent up to now is 112.7 secs Computing kpt #: 238 total cpu time spent up to now is 113.2 secs Computing kpt #: 239 total cpu time spent up to now is 113.7 secs Computing kpt #: 240 total cpu time spent up to now is 114.1 secs Computing kpt #: 241 total cpu time spent up to now is 114.6 secs Computing kpt #: 242 total cpu time spent up to now is 115.0 secs Computing kpt #: 243 total cpu time spent up to now is 115.4 secs Computing kpt #: 244 total cpu time spent up to now is 115.9 secs Computing kpt #: 245 total cpu time spent up to now is 116.3 secs Computing kpt #: 246 total cpu time spent up to now is 116.8 secs Computing kpt #: 247 total cpu time spent up to now is 117.2 secs Computing kpt #: 248 total cpu time spent up to now is 117.6 secs Computing kpt #: 249 total cpu time spent up to now is 118.1 secs Computing kpt #: 250 total cpu time spent up to now is 118.5 secs Computing kpt #: 251 total cpu time spent up to now is 119.0 secs Computing kpt #: 252 total cpu time spent up to now is 119.4 secs Computing kpt #: 253 total cpu time spent up to now is 119.9 secs Computing kpt #: 254 total cpu time spent up to now is 120.3 secs Computing kpt #: 255 total cpu time spent up to now is 120.8 secs Computing kpt #: 256 total cpu time spent up to now is 121.2 secs Computing kpt #: 257 total cpu time spent up to now is 121.6 secs Computing kpt #: 258 total cpu time spent up to now is 122.1 secs Computing kpt #: 259 total cpu time spent up to now is 122.5 secs Computing kpt #: 260 total cpu time spent up to now is 123.0 secs Computing kpt #: 261 total cpu time spent up to now is 123.4 secs Computing kpt #: 262 total cpu time spent up to now is 123.8 secs Computing kpt #: 263 total cpu time spent up to now is 124.3 secs Computing kpt #: 264 total cpu time spent up to now is 124.7 secs Computing kpt #: 265 total cpu time spent up to now is 125.1 secs Computing kpt #: 266 total cpu time spent up to now is 125.5 secs Computing kpt #: 267 total cpu time spent up to now is 125.9 secs Computing kpt #: 268 total cpu time spent up to now is 126.3 secs Computing kpt #: 269 total cpu time spent up to now is 126.7 secs Computing kpt #: 270 total cpu time spent up to now is 127.1 secs Computing kpt #: 271 total cpu time spent up to now is 127.5 secs Computing kpt #: 272 total cpu time spent up to now is 127.9 secs Computing kpt #: 273 total cpu time spent up to now is 128.2 secs Computing kpt #: 274 total cpu time spent up to now is 128.6 secs Computing kpt #: 275 total cpu time spent up to now is 129.0 secs Computing kpt #: 276 total cpu time spent up to now is 129.4 secs Computing kpt #: 277 total cpu time spent up to now is 129.8 secs Computing kpt #: 278 total cpu time spent up to now is 130.2 secs Computing kpt #: 279 total cpu time spent up to now is 130.6 secs Computing kpt #: 280 total cpu time spent up to now is 131.0 secs Computing kpt #: 281 total cpu time spent up to now is 131.3 secs Computing kpt #: 282 total cpu time spent up to now is 131.7 secs Computing kpt #: 283 total cpu time spent up to now is 132.1 secs Computing kpt #: 284 total cpu time spent up to now is 132.4 secs Computing kpt #: 285 total cpu time spent up to now is 132.8 secs Computing kpt #: 286 total cpu time spent up to now is 133.2 secs Computing kpt #: 287 total cpu time spent up to now is 133.6 secs Computing kpt #: 288 total cpu time spent up to now is 134.0 secs Computing kpt #: 289 total cpu time spent up to now is 134.4 secs Computing kpt #: 290 total cpu time spent up to now is 134.7 secs Computing kpt #: 291 total cpu time spent up to now is 135.1 secs Computing kpt #: 292 total cpu time spent up to now is 135.5 secs Computing kpt #: 293 total cpu time spent up to now is 135.9 secs Computing kpt #: 294 total cpu time spent up to now is 136.3 secs Computing kpt #: 295 total cpu time spent up to now is 136.7 secs Computing kpt #: 296 total cpu time spent up to now is 137.1 secs Computing kpt #: 297 total cpu time spent up to now is 137.5 secs Computing kpt #: 298 total cpu time spent up to now is 137.9 secs Computing kpt #: 299 total cpu time spent up to now is 138.3 secs Computing kpt #: 300 total cpu time spent up to now is 138.7 secs Computing kpt #: 301 total cpu time spent up to now is 139.1 secs Computing kpt #: 302 total cpu time spent up to now is 139.5 secs Computing kpt #: 303 total cpu time spent up to now is 140.0 secs Computing kpt #: 304 total cpu time spent up to now is 140.4 secs Computing kpt #: 305 total cpu time spent up to now is 142.1 secs Computing kpt #: 306 total cpu time spent up to now is 142.5 secs Computing kpt #: 307 total cpu time spent up to now is 143.0 secs Computing kpt #: 308 total cpu time spent up to now is 143.4 secs Computing kpt #: 309 total cpu time spent up to now is 143.9 secs Computing kpt #: 310 total cpu time spent up to now is 144.3 secs Computing kpt #: 311 total cpu time spent up to now is 144.8 secs Computing kpt #: 312 total cpu time spent up to now is 145.4 secs Computing kpt #: 313 total cpu time spent up to now is 146.0 secs Computing kpt #: 314 total cpu time spent up to now is 146.5 secs Computing kpt #: 315 total cpu time spent up to now is 147.0 secs Computing kpt #: 316 total cpu time spent up to now is 147.4 secs Computing kpt #: 317 total cpu time spent up to now is 147.9 secs Computing kpt #: 318 total cpu time spent up to now is 148.4 secs Computing kpt #: 319 total cpu time spent up to now is 148.9 secs Computing kpt #: 320 total cpu time spent up to now is 149.4 secs Computing kpt #: 321 total cpu time spent up to now is 149.9 secs Computing kpt #: 322 total cpu time spent up to now is 150.4 secs Computing kpt #: 323 total cpu time spent up to now is 150.9 secs Computing kpt #: 324 total cpu time spent up to now is 151.4 secs Computing kpt #: 325 total cpu time spent up to now is 151.9 secs Computing kpt #: 326 total cpu time spent up to now is 152.4 secs Computing kpt #: 327 total cpu time spent up to now is 152.9 secs Computing kpt #: 328 total cpu time spent up to now is 153.4 secs Computing kpt #: 329 total cpu time spent up to now is 153.9 secs Computing kpt #: 330 total cpu time spent up to now is 154.4 secs Computing kpt #: 331 total cpu time spent up to now is 155.0 secs Computing kpt #: 332 total cpu time spent up to now is 155.5 secs Computing kpt #: 333 total cpu time spent up to now is 156.0 secs Computing kpt #: 334 total cpu time spent up to now is 156.4 secs ethr = 3.57E-08, avg # of iterations = 19.4 total cpu time spent up to now is 156.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 7583 PWs) bands (ev): -36.0428 -36.0428 1.1522 1.1522 3.4661 3.4661 3.4661 3.4661 3.7422 3.7422 3.7422 3.7422 3.7519 3.7519 5.1508 5.1508 5.1508 5.1508 5.4597 5.4597 5.8149 5.8149 5.8149 5.8149 12.3738 12.3738 12.8340 12.8340 12.8340 12.8340 13.6894 13.6894 13.6938 13.6938 13.6938 13.6938 k = 0.0100-0.0058 0.0082 ( 7583 PWs) bands (ev): -36.0428 -36.0428 1.1536 1.1536 3.4663 3.4663 3.4669 3.4669 3.7424 3.7424 3.7426 3.7426 3.7526 3.7526 5.1502 5.1502 5.1507 5.1507 5.4593 5.4593 5.8131 5.8131 5.8149 5.8149 12.3628 12.3628 12.8126 12.8126 12.8223 12.8223 13.6683 13.6683 13.7111 13.7111 13.7111 13.7111 k = 0.0200-0.0115 0.0163 ( 7535 PWs) bands (ev): -36.0427 -36.0427 1.1577 1.1577 3.4668 3.4668 3.4693 3.4693 3.7430 3.7430 3.7440 3.7440 3.7547 3.7547 5.1485 5.1485 5.1502 5.1502 5.4580 5.4580 5.8076 5.8076 5.8148 5.8148 12.3300 12.3300 12.7536 12.7536 12.7903 12.7903 13.6063 13.6063 13.7596 13.7596 13.7659 13.7659 k = 0.0300-0.0173 0.0245 ( 7543 PWs) bands (ev): -36.0427 -36.0427 1.1644 1.1644 3.4676 3.4676 3.4732 3.4732 3.7440 3.7440 3.7462 3.7462 3.7582 3.7582 5.1455 5.1455 5.1494 5.1494 5.4558 5.4558 5.7986 5.7986 5.8147 5.8147 12.2769 12.2769 12.6679 12.6679 12.7445 12.7445 13.5218 13.5218 13.8320 13.8320 13.8447 13.8447 k = 0.0400-0.0231 0.0327 ( 7535 PWs) bands (ev): -36.0427 -36.0427 1.1738 1.1738 3.4686 3.4686 3.4787 3.4787 3.7454 3.7454 3.7495 3.7495 3.7631 3.7631 5.1414 5.1414 5.1483 5.1483 5.4529 5.4529 5.7860 5.7860 5.8144 5.8144 12.2057 12.2057 12.5651 12.5651 12.6907 12.6907 13.4246 13.4246 13.9208 13.9208 13.9376 13.9376 k = 0.0500-0.0289 0.0408 ( 7535 PWs) bands (ev): -36.0427 -36.0427 1.1859 1.1859 3.4699 3.4699 3.4858 3.4858 3.7472 3.7472 3.7538 3.7538 3.7693 3.7693 5.1362 5.1362 5.1468 5.1468 5.4491 5.4491 5.7699 5.7699 5.8142 5.8142 12.1197 12.1197 12.4518 12.4518 12.6328 12.6328 13.3191 13.3191 14.0201 14.0201 14.0381 14.0381 k = 0.0600-0.0346 0.0490 ( 7527 PWs) bands (ev): -36.0427 -36.0427 1.2006 1.2006 3.4712 3.4712 3.4943 3.4943 3.7493 3.7493 3.7593 3.7593 3.7769 3.7769 5.1299 5.1299 5.1450 5.1450 5.4446 5.4446 5.7505 5.7505 5.8139 5.8139 12.0220 12.0220 12.3318 12.3318 12.5723 12.5723 13.2075 13.2075 14.1260 14.1260 14.1422 14.1422 k = 0.0700-0.0404 0.0572 ( 7535 PWs) bands (ev): -36.0427 -36.0427 1.2180 1.2180 3.4727 3.4727 3.5045 3.5045 3.7519 3.7519 3.7659 3.7659 3.7858 3.7858 5.1226 5.1226 5.1427 5.1427 5.4395 5.4395 5.7279 5.7279 5.8135 5.8135 11.9158 11.9158 12.2078 12.2078 12.5102 12.5102 13.0908 13.0908 14.2358 14.2358 14.2471 14.2471 k = 0.0800-0.0462 0.0653 ( 7543 PWs) bands (ev): -36.0427 -36.0427 1.2379 1.2379 3.4740 3.4740 3.5161 3.5161 3.7548 3.7548 3.7738 3.7738 3.7961 3.7961 5.1143 5.1143 5.1399 5.1399 5.4337 5.4337 5.7021 5.7021 5.8131 5.8131 11.8035 11.8035 12.0811 12.0811 12.4468 12.4468 12.9693 12.9693 14.3475 14.3475 14.3512 14.3512 k = 0.0900-0.0520 0.0735 ( 7543 PWs) bands (ev): -36.0427 -36.0427 1.2603 1.2603 3.4753 3.4753 3.5292 3.5292 3.7580 3.7580 3.7830 3.7830 3.8078 3.8078 5.1049 5.1049 5.1366 5.1366 5.4274 5.4274 5.6735 5.6735 5.8126 5.8126 11.6868 11.6868 11.9530 11.9530 12.3826 12.3826 12.8433 12.8433 14.4532 14.4532 14.4599 14.4599 k = 0.1000-0.0577 0.0816 ( 7555 PWs) bands (ev): -36.0427 -36.0427 1.2852 1.2852 3.4763 3.4763 3.5437 3.5437 3.7616 3.7616 3.7937 3.7937 3.8208 3.8208 5.0948 5.0948 5.1328 5.1328 5.4207 5.4207 5.6421 5.6421 5.8121 5.8121 11.5672 11.5672 11.8240 11.8240 12.3180 12.3180 12.7127 12.7127 14.5513 14.5513 14.5722 14.5722 k = 0.1100-0.0635 0.0898 ( 7555 PWs) bands (ev): -36.0427 -36.0427 1.3126 1.3126 3.4771 3.4771 3.5597 3.5597 3.7656 3.7656 3.8057 3.8057 3.8353 3.8353 5.0837 5.0837 5.1283 5.1283 5.4135 5.4135 5.6083 5.6083 5.8116 5.8116 11.4457 11.4457 11.6948 11.6948 12.2534 12.2534 12.5778 12.5778 14.6398 14.6398 14.6840 14.6840 k = 0.1200-0.0693 0.0980 ( 7551 PWs) bands (ev): -36.0427 -36.0427 1.3423 1.3423 3.4775 3.4775 3.5771 3.5771 3.7698 3.7698 3.8193 3.8193 3.8511 3.8511 5.0719 5.0719 5.1232 5.1232 5.4059 5.4059 5.5724 5.5724 5.8110 5.8110 11.3231 11.3231 11.5656 11.5656 12.1893 12.1893 12.4385 12.4385 14.6904 14.6904 14.7947 14.7947 k = 0.1300-0.0751 0.1061 ( 7543 PWs) bands (ev): -36.0427 -36.0427 1.3744 1.3744 3.4776 3.4776 3.5959 3.5959 3.7743 3.7743 3.8343 3.8343 3.8684 3.8684 5.0595 5.0595 5.1173 5.1173 5.3977 5.3977 5.5348 5.5348 5.8103 5.8103 11.1999 11.1999 11.4369 11.4369 12.1260 12.1260 12.2951 12.2951 14.6541 14.6541 14.8991 14.8991 k = 0.1400-0.0808 0.1143 ( 7527 PWs) bands (ev): -36.0427 -36.0427 1.4086 1.4086 3.4772 3.4772 3.6159 3.6159 3.7792 3.7792 3.8509 3.8509 3.8871 3.8871 5.0464 5.0464 5.1107 5.1107 5.3885 5.3885 5.4962 5.4962 5.8097 5.8097 11.0767 11.0767 11.3089 11.3089 12.0637 12.0637 12.1476 12.1476 14.5780 14.5780 14.9836 14.9836 k = 0.1500-0.0866 0.1225 ( 7527 PWs) bands (ev): -36.0427 -36.0427 1.4451 1.4451 3.4764 3.4764 3.6372 3.6372 3.7843 3.7843 3.8689 3.8689 3.9072 3.9072 5.0328 5.0328 5.1032 5.1032 5.3769 5.3769 5.4584 5.4584 5.8090 5.8090 10.9537 10.9537 11.1817 11.1817 11.9964 11.9964 12.0029 12.0029 14.4946 14.4946 15.0757 15.0757 k = 0.1600-0.0924 0.1306 ( 7523 PWs) bands (ev): -36.0427 -36.0427 1.4836 1.4836 3.4752 3.4752 3.6597 3.6597 3.7896 3.7896 3.8884 3.8884 3.9288 3.9288 5.0187 5.0187 5.0950 5.0950 5.3595 5.3595 5.4252 5.4252 5.8083 5.8083 10.8312 10.8312 11.0556 11.0556 11.8418 11.8418 11.9437 11.9437 14.4112 14.4112 15.1702 15.1702 k = 0.1700-0.0981 0.1388 ( 7515 PWs) bands (ev): -36.0427 -36.0427 1.5240 1.5240 3.4736 3.4736 3.6833 3.6833 3.7952 3.7952 3.9094 3.9094 3.9517 3.9517 5.0043 5.0043 5.0858 5.0858 5.3309 5.3309 5.4022 5.4022 5.8076 5.8076 10.7096 10.7096 10.9307 10.9307 11.6841 11.6841 11.8862 11.8862 14.3301 14.3301 15.2660 15.2660 k = 0.1800-0.1039 0.1470 ( 7507 PWs) bands (ev): -36.0427 -36.0427 1.5663 1.5663 3.4716 3.4716 3.7080 3.7080 3.8011 3.8011 3.9319 3.9319 3.9760 3.9760 4.9897 4.9897 5.0759 5.0759 5.2922 5.2922 5.3887 5.3887 5.8068 5.8068 10.5890 10.5890 10.8070 10.8070 11.5237 11.5237 11.8306 11.8306 14.2523 14.2523 15.3630 15.3630 k = 0.1900-0.1097 0.1551 ( 7523 PWs) bands (ev): -36.0427 -36.0427 1.6104 1.6104 3.4692 3.4692 3.7335 3.7335 3.8072 3.8072 3.9558 3.9558 4.0016 4.0016 4.9750 4.9750 5.0651 5.0651 5.2484 5.2484 5.3800 5.3800 5.8061 5.8061 10.4695 10.4695 10.6848 10.6848 11.3610 11.3610 11.7771 11.7771 14.1781 14.1781 15.4611 15.4611 k = 0.2000-0.1155 0.1633 ( 7523 PWs) bands (ev): -36.0426 -36.0426 1.6560 1.6560 3.4665 3.4665 3.7597 3.7597 3.8137 3.8137 3.9811 3.9811 4.0286 4.0286 4.9602 4.9602 5.0535 5.0535 5.2022 5.2022 5.3736 5.3736 5.8053 5.8053 10.3514 10.3514 10.5642 10.5642 11.1963 11.1963 11.7256 11.7256 14.1076 14.1076 15.5607 15.5607 k = 0.2100-0.1212 0.1715 ( 7523 PWs) bands (ev): -36.0426 -36.0426 1.7032 1.7032 3.4634 3.4634 3.7861 3.7861 3.8210 3.8210 4.0077 4.0077 4.0567 4.0567 4.9455 4.9455 5.0412 5.0412 5.1549 5.1549 5.3685 5.3685 5.8046 5.8046 10.2349 10.2349 10.4452 10.4452 11.0300 11.0300 11.6762 11.6762 14.0409 14.0409 15.6618 15.6618 k = 0.2200-0.1270 0.1796 ( 7527 PWs) bands (ev): -36.0426 -36.0426 1.7516 1.7516 3.4599 3.4599 3.8104 3.8104 3.8312 3.8312 4.0358 4.0358 4.0861 4.0861 4.9311 4.9311 5.0281 5.0281 5.1074 5.1074 5.3644 5.3644 5.8039 5.8039 10.1199 10.1199 10.3279 10.3279 10.8626 10.8626 11.6289 11.6289 13.9778 13.9778 15.7646 15.7646 k = 0.2300-0.1328 0.1878 ( 7531 PWs) bands (ev): -36.0426 -36.0426 1.8012 1.8012 3.4563 3.4563 3.8257 3.8257 3.8510 3.8510 4.0652 4.0652 4.1165 4.1165 4.9171 4.9171 5.0140 5.0140 5.0603 5.0603 5.3610 5.3610 5.8032 5.8032 10.0067 10.0067 10.2125 10.2125 10.6944 10.6944 11.5837 11.5837 13.9183 13.9183 15.8692 15.8692 k = 0.2400-0.1386 0.1960 ( 7535 PWs) bands (ev): -36.0426 -36.0426 1.8518 1.8518 3.4523 3.4523 3.8343 3.8343 3.8779 3.8779 4.0959 4.0959 4.1478 4.1478 4.9037 4.9037 4.9967 4.9967 5.0164 5.0164 5.3582 5.3582 5.8025 5.8025 9.8954 9.8954 10.0990 10.0990 10.5258 10.5258 11.5407 11.5407 13.8621 13.8621 15.9758 15.9758 k = 0.2500-0.1443 0.2041 ( 7523 PWs) bands (ev): -36.0426 -36.0426 1.9032 1.9032 3.4482 3.4482 3.8415 3.8415 3.9066 3.9066 4.1279 4.1279 4.1800 4.1800 4.8910 4.8910 4.9614 4.9614 4.9909 4.9909 5.3559 5.3559 5.8019 5.8019 9.7861 9.7861 9.9876 9.9876 10.3570 10.3570 11.4998 11.4998 13.8091 13.8091 16.0844 16.0844 k = 0.2600-0.1501 0.2123 ( 7523 PWs) bands (ev): -36.0426 -36.0426 1.9552 1.9552 3.4438 3.4438 3.8482 3.8482 3.9357 3.9357 4.1612 4.1612 4.2128 4.2128 4.8793 4.8793 4.9173 4.9173 4.9750 4.9750 5.3541 5.3541 5.8013 5.8013 9.6789 9.6789 9.8782 9.8782 10.1885 10.1885 11.4609 11.4609 13.7591 13.7591 16.1951 16.1951 k = 0.2700-0.1559 0.2205 ( 7527 PWs) bands (ev): -36.0426 -36.0426 2.0076 2.0076 3.4393 3.4393 3.8548 3.8548 3.9647 3.9647 4.1957 4.1957 4.2461 4.2461 4.8689 4.8689 4.8736 4.8736 4.9601 4.9601 5.3528 5.3528 5.8008 5.8008 9.5740 9.5740 9.7710 9.7710 10.0205 10.0205 11.4240 11.4240 13.7121 13.7121 16.3080 16.3080 k = 0.2800-0.1617 0.2286 ( 7503 PWs) bands (ev): -36.0426 -36.0426 2.0602 2.0602 3.4347 3.4347 3.8611 3.8611 3.9932 3.9932 4.2313 4.2313 4.2796 4.2796 4.8316 4.8316 4.8602 4.8602 4.9454 4.9454 5.3517 5.3517 5.8003 5.8003 9.4715 9.4715 9.6660 9.6660 9.8536 9.8536 11.3891 11.3891 13.6679 13.6679 16.4232 16.4232 k = 0.2900-0.1674 0.2368 ( 7495 PWs) bands (ev): -36.0426 -36.0426 2.1128 2.1128 3.4299 3.4299 3.8674 3.8674 4.0208 4.0208 4.2678 4.2678 4.3130 4.3130 4.7917 4.7917 4.8535 4.8535 4.9309 4.9309 5.3510 5.3510 5.7999 5.7999 9.3715 9.3715 9.5628 9.5628 9.6883 9.6883 11.3562 11.3562 13.6263 13.6263 16.5405 16.5406 k = 0.3000-0.1732 0.2449 ( 7495 PWs) bands (ev): -36.0425 -36.0425 2.1650 2.1650 3.4250 3.4250 3.8735 3.8735 4.0471 4.0471 4.3052 4.3052 4.3458 4.3458 4.7547 4.7547 4.8495 4.8495 4.9165 4.9165 5.3505 5.3505 5.7996 5.7996 9.2741 9.2741 9.4597 9.4597 9.5270 9.5270 11.3252 11.3252 13.5872 13.5872 16.6602 16.6602 k = 0.3100-0.1790 0.2531 ( 7495 PWs) bands (ev): -36.0425 -36.0425 2.2168 2.2168 3.4200 3.4200 3.8795 3.8795 4.0714 4.0714 4.3430 4.3430 4.3778 4.3778 4.7211 4.7211 4.8488 4.8488 4.9024 4.9024 5.3502 5.3502 5.7994 5.7994 9.1795 9.1795 9.3404 9.3404 9.3862 9.3862 11.2960 11.2960 13.5506 13.5506 16.7821 16.7821 k = 0.3200-0.1848 0.2613 ( 7495 PWs) bands (ev): -36.0425 -36.0425 2.2677 2.2677 3.4150 3.4150 3.8853 3.8853 4.0931 4.0931 4.3808 4.3808 4.4086 4.4086 4.6915 4.6915 4.8522 4.8522 4.8886 4.8886 5.3501 5.3501 5.7993 5.7993 9.0880 9.0880 9.1884 9.1884 9.2829 9.2829 11.2686 11.2686 13.5162 13.5162 16.9063 16.9063 k = 0.3300-0.1905 0.2694 ( 7503 PWs) bands (ev): -36.0425 -36.0425 2.3177 2.3177 3.4100 3.4100 3.8909 3.8909 4.1117 4.1117 4.4171 4.4171 4.4384 4.4384 4.6665 4.6665 4.8608 4.8608 4.8752 4.8752 5.3502 5.3502 5.7993 5.7993 8.9995 8.9995 9.0308 9.0308 9.1904 9.1904 11.2429 11.2429 13.4841 13.4841 17.0328 17.0328 k = 0.3400-0.1963 0.2776 ( 7503 PWs) bands (ev): -36.0425 -36.0425 2.3664 2.3664 3.4049 3.4049 3.8962 3.8962 4.1263 4.1263 4.4483 4.4483 4.4700 4.4700 4.6469 4.6469 4.8622 4.8622 4.8754 4.8754 5.3504 5.3504 5.7994 5.7994 8.8742 8.8742 8.9143 8.9143 9.1025 9.1025 11.2190 11.2190 13.4542 13.4542 17.1616 17.1616 k = 0.3500-0.2021 0.2858 ( 7499 PWs) bands (ev): -36.0425 -36.0425 2.4135 2.4135 3.3998 3.3998 3.9014 3.9014 4.1365 4.1365 4.4716 4.4716 4.5051 4.5051 4.6332 4.6332 4.8498 4.8498 4.8967 4.8967 5.3506 5.3506 5.7997 5.7997 8.7198 8.7198 8.8327 8.8327 9.0185 9.0185 11.1967 11.1967 13.4263 13.4263 17.2926 17.2926 k = 0.3600-0.2078 0.2939 ( 7507 PWs) bands (ev): -36.0425 -36.0425 2.4589 2.4589 3.3947 3.3947 3.9063 3.9063 4.1419 4.1419 4.4887 4.4887 4.5416 4.5416 4.6254 4.6254 4.8380 4.8380 4.9250 4.9250 5.3510 5.3510 5.8002 5.8002 8.5681 8.5681 8.7547 8.7547 8.9384 8.9384 11.1760 11.1760 13.4004 13.4004 17.4258 17.4258 k = 0.3700-0.2136 0.3021 ( 7500 PWs) bands (ev): -36.0425 -36.0425 2.5023 2.5023 3.3897 3.3897 3.9110 3.9110 4.1427 4.1427 4.5010 4.5010 4.5778 4.5778 4.6234 4.6234 4.8268 4.8268 4.9603 4.9603 5.3514 5.3514 5.8008 5.8008 8.4197 8.4197 8.6806 8.6806 8.8624 8.8624 11.1570 11.1570 13.3765 13.3765 17.5613 17.5613 k = 0.3800-0.2194 0.3103 ( 7492 PWs) bands (ev): -36.0425 -36.0425 2.5435 2.5435 3.3848 3.3848 3.9153 3.9153 4.1394 4.1394 4.5095 4.5095 4.6129 4.6129 4.6266 4.6266 4.8162 4.8162 5.0020 5.0020 5.3519 5.3519 5.8017 5.8017 8.2750 8.2750 8.6106 8.6106 8.7905 8.7905 11.1395 11.1395 13.3546 13.3546 17.6989 17.6989 k = 0.3900-0.2252 0.3184 ( 7492 PWs) bands (ev): -36.0425 -36.0425 2.5823 2.5823 3.3800 3.3800 3.9194 3.9194 4.1328 4.1328 4.5149 4.5149 4.6339 4.6339 4.6465 4.6465 4.8065 4.8065 5.0491 5.0491 5.3523 5.3523 5.8028 5.8028 8.1345 8.1345 8.5450 8.5450 8.7231 8.7231 11.1235 11.1235 13.3345 13.3345 17.8387 17.8387 k = 0.4000-0.2309 0.3266 ( 7464 PWs) bands (ev): -36.0425 -36.0425 2.6184 2.6184 3.3753 3.3753 3.9231 3.9231 4.1239 4.1239 4.5180 4.5180 4.6444 4.6444 4.6782 4.6782 4.7975 4.7975 5.1005 5.1005 5.3528 5.3528 5.8042 5.8042 7.9987 7.9987 8.4840 8.4840 8.6603 8.6603 11.1090 11.1090 13.3163 13.3163 17.9806 17.9806 k = 0.4100-0.2367 0.3348 ( 7488 PWs) bands (ev): -36.0425 -36.0425 2.6518 2.6518 3.3708 3.3708 3.9266 3.9266 4.1136 4.1136 4.5194 4.5194 4.6568 4.6568 4.7079 4.7079 4.7893 4.7893 5.1551 5.1551 5.3532 5.3532 5.8059 5.8059 7.8684 7.8684 8.4278 8.4278 8.6025 8.6025 11.0959 11.0959 13.2998 13.2998 18.1246 18.1246 k = 0.4200-0.2425 0.3429 ( 7492 PWs) bands (ev): -36.0425 -36.0425 2.6821 2.6821 3.3665 3.3665 3.9297 3.9297 4.1026 4.1026 4.5197 4.5197 4.6702 4.6702 4.7353 4.7353 4.7821 4.7821 5.2115 5.2115 5.3536 5.3536 5.8081 5.8081 7.7444 7.7444 8.3766 8.3766 8.5498 8.5498 11.0843 11.0843 13.2852 13.2852 18.2705 18.2705 k = 0.4300-0.2483 0.3511 ( 7492 PWs) bands (ev): -36.0425 -36.0425 2.7094 2.7094 3.3625 3.3625 3.9325 3.9325 4.0917 4.0917 4.5193 4.5193 4.6836 4.6836 4.7601 4.7601 4.7758 4.7758 5.2683 5.2683 5.3540 5.3540 5.8107 5.8107 7.6279 7.6279 8.3308 8.3308 8.5026 8.5026 11.0742 11.0742 13.2723 13.2723 18.4184 18.4184 k = 0.4400-0.2540 0.3593 ( 7484 PWs) bands (ev): -36.0425 -36.0425 2.7333 2.7333 3.3589 3.3589 3.9349 3.9349 4.0814 4.0814 4.5184 4.5184 4.6963 4.6963 4.7705 4.7705 4.7821 4.7821 5.3238 5.3238 5.3544 5.3544 5.8139 5.8139 7.5201 7.5201 8.2905 8.2905 8.4610 8.4610 11.0654 11.0654 13.2612 13.2612 18.5680 18.5680 k = 0.4500-0.2598 0.3674 ( 7504 PWs) bands (ev): -36.0425 -36.0425 2.7538 2.7538 3.3556 3.3556 3.9369 3.9369 4.0720 4.0720 4.5174 4.5174 4.7077 4.7077 4.7664 4.7664 4.8011 4.8011 5.3547 5.3547 5.3761 5.3761 5.8176 5.8176 7.4228 7.4228 8.2560 8.2560 8.4253 8.4253 11.0580 11.0580 13.2518 13.2518 18.6025 18.6025 k = 0.4600-0.2656 0.3756 ( 7496 PWs) bands (ev): -36.0425 -36.0425 2.7708 2.7708 3.3528 3.3528 3.9386 3.9386 4.0641 4.0641 4.5163 4.5163 4.7170 4.7170 4.7636 4.7636 4.8169 4.8169 5.3549 5.3549 5.4231 5.4231 5.8219 5.8219 7.3379 7.3379 8.2275 8.2275 8.3958 8.3958 11.0519 11.0519 13.2441 13.2441 18.5992 18.5992 k = 0.4700-0.2714 0.3838 ( 7496 PWs) bands (ev): -36.0425 -36.0425 2.7841 2.7841 3.3506 3.3506 3.9400 3.9400 4.0576 4.0576 4.5154 4.5154 4.7240 4.7240 4.7621 4.7621 4.8294 4.8294 5.3552 5.3552 5.4626 5.4626 5.8265 5.8265 7.2679 7.2679 8.2051 8.2051 8.3727 8.3727 11.0472 11.0472 13.2382 13.2382 18.5966 18.5966 k = 0.4800-0.2771 0.3919 ( 7488 PWs) bands (ev): -36.0424 -36.0424 2.7937 2.7937 3.3489 3.3489 3.9409 3.9409 4.0529 4.0529 4.5147 4.5147 4.7284 4.7284 4.7617 4.7617 4.8384 4.8384 5.3553 5.3553 5.4924 5.4924 5.8307 5.8307 7.2154 7.2154 8.1889 8.1889 8.3560 8.3560 11.0439 11.0439 13.2339 13.2339 18.5947 18.5947 k = 0.4900-0.2829 0.4001 ( 7488 PWs) bands (ev): -36.0424 -36.0424 2.7995 2.7995 3.3479 3.3479 3.9415 3.9415 4.0500 4.0500 4.5142 4.5142 4.7308 4.7308 4.7620 4.7620 4.8439 4.8439 5.3554 5.3554 5.5109 5.5109 5.8338 5.8338 7.1826 7.1826 8.1792 8.1792 8.3460 8.3460 11.0419 11.0419 13.2314 13.2314 18.5936 18.5936 k = 0.5000-0.2887 0.4082 ( 7488 PWs) bands (ev): -36.0424 -36.0424 2.8014 2.8014 3.3476 3.3476 3.9417 3.9417 4.0491 4.0491 4.5141 4.5141 4.7315 4.7315 4.7621 4.7621 4.8457 4.8457 5.3554 5.3554 5.5172 5.5172 5.8350 5.8350 7.1715 7.1715 8.1760 8.1760 8.3426 8.3426 11.0412 11.0412 13.2306 13.2306 18.5932 18.5932 k = 0.5000-0.2887 0.4082 ( 7488 PWs) bands (ev): -36.0424 -36.0424 2.8014 2.8014 3.3476 3.3476 3.9417 3.9417 4.0491 4.0491 4.5141 4.5141 4.7315 4.7315 4.7621 4.7621 4.8457 4.8457 5.3554 5.3554 5.5172 5.5172 5.8350 5.8350 7.1715 7.1715 8.1760 8.1760 8.3426 8.3426 11.0412 11.0412 13.2306 13.2306 18.5932 18.5932 k = 0.5000-0.2771 0.4164 ( 7488 PWs) bands (ev): -36.0424 -36.0424 2.8018 2.8018 3.3490 3.3490 3.9422 3.9422 4.0488 4.0488 4.5128 4.5128 4.7294 4.7294 4.7622 4.7622 4.8465 4.8465 5.3545 5.3545 5.5207 5.5207 5.8332 5.8332 7.1717 7.1717 8.1727 8.1727 8.3385 8.3385 11.0516 11.0516 13.2341 13.2341 18.5719 18.5719 k = 0.5000-0.2656 0.4246 ( 7490 PWs) bands (ev): -36.0424 -36.0424 2.8029 2.8029 3.3530 3.3530 3.9436 3.9436 4.0479 4.0479 4.5089 4.5089 4.7238 4.7238 4.7624 4.7624 4.8487 4.8487 5.3519 5.3519 5.5306 5.5306 5.8279 5.8279 7.1725 7.1725 8.1628 8.1628 8.3267 8.3267 11.0823 11.0823 13.2447 13.2447 18.5120 18.5120 k = 0.5000-0.2540 0.4327 ( 7486 PWs) bands (ev): -36.0424 -36.0424 2.8048 2.8048 3.3598 3.3598 3.9461 3.9461 4.0465 4.0465 4.5023 4.5023 4.7156 4.7156 4.7628 4.7628 4.8519 4.8519 5.3479 5.3479 5.5461 5.5461 5.8196 5.8196 7.1738 7.1738 8.1462 8.1462 8.3080 8.3080 11.1325 11.1325 13.2624 13.2624 18.4225 18.4225 k = 0.5000-0.2425 0.4409 ( 7498 PWs) bands (ev): -36.0425 -36.0425 2.8074 2.8074 3.3692 3.3692 3.9496 3.9496 4.0444 4.0444 4.4928 4.4928 4.7061 4.7061 4.7632 4.7632 4.8556 4.8556 5.3428 5.3428 5.5653 5.5653 5.8090 5.8090 7.1756 7.1756 8.1229 8.1229 8.2839 8.2839 11.2010 11.2010 13.2869 13.2869 18.3125 18.3125 k = 0.5000-0.2309 0.4491 ( 7492 PWs) bands (ev): -36.0424 -36.0424 2.8107 2.8107 3.3812 3.3812 3.9541 3.9541 4.0418 4.0418 4.4803 4.4803 4.6964 4.6964 4.7636 4.7636 4.8595 4.8595 5.3368 5.3368 5.5857 5.5857 5.7981 5.7981 7.1780 7.1780 8.0932 8.0932 8.2557 8.2557 11.2862 11.2862 13.3182 13.3182 18.1888 18.1888 k = 0.5000-0.2194 0.4572 ( 7490 PWs) bands (ev): -36.0424 -36.0424 2.8146 2.8146 3.3957 3.3957 3.9596 3.9596 4.0386 4.0386 4.4647 4.4647 4.6875 4.6875 4.7640 4.7640 4.8636 4.8636 5.3299 5.3299 5.6029 5.6029 5.7902 5.7902 7.1809 7.1809 8.0576 8.0576 8.2247 8.2247 11.3864 11.3864 13.3560 13.3560 18.0562 18.0562 k = 0.5000-0.2078 0.4654 ( 7490 PWs) bands (ev): -36.0424 -36.0424 2.8192 2.8192 3.4126 3.4126 3.9661 3.9661 4.0348 4.0348 4.4464 4.4464 4.6797 4.6797 4.7643 4.7643 4.8678 4.8678 5.3223 5.3223 5.6109 5.6109 5.7909 5.7909 7.1844 7.1844 8.0173 8.0173 8.1917 8.1917 11.5002 11.5002 13.4000 13.4000 17.9176 17.9176 k = 0.5000-0.1963 0.4736 ( 7490 PWs) bands (ev): -36.0424 -36.0424 2.8244 2.8244 3.4316 3.4316 3.9737 3.9737 4.0304 4.0304 4.4259 4.4259 4.6735 4.6735 4.7645 4.7645 4.8721 4.8721 5.3140 5.3140 5.6044 5.6044 5.8049 5.8049 7.1884 7.1884 7.9735 7.9735 8.1569 8.1569 11.6259 11.6259 13.4501 13.4501 17.7753 17.7753 k = 0.5000-0.1848 0.4817 ( 7500 PWs) bands (ev): -36.0425 -36.0425 2.8300 2.8300 3.4528 3.4528 3.9822 3.9822 4.0254 4.0254 4.4039 4.4039 4.6686 4.6686 4.7646 4.7646 4.8765 4.8765 5.3048 5.3048 5.5839 5.5839 5.8315 5.8315 7.1930 7.1930 7.9274 7.9274 8.1206 8.1206 11.7621 11.7621 13.5060 13.5060 17.6307 17.6307 k = 0.5000-0.1732 0.4899 ( 7504 PWs) bands (ev): -36.0425 -36.0425 2.8362 2.8362 3.4758 3.4758 3.9916 3.9916 4.0199 4.0199 4.3812 4.3812 4.6650 4.6650 4.7644 4.7644 4.8811 4.8811 5.2949 5.2949 5.5530 5.5530 5.8666 5.8666 7.1981 7.1981 7.8803 7.8803 8.0831 8.0831 11.9078 11.9078 13.5672 13.5672 17.4850 17.4850 k = 0.5000-0.1617 0.4981 ( 7496 PWs) bands (ev): -36.0424 -36.0424 2.8427 2.8427 3.5005 3.5005 4.0016 4.0016 4.0141 4.0141 4.3585 4.3585 4.6625 4.6625 4.7640 4.7640 4.8858 4.8858 5.2842 5.2842 5.5153 5.5153 5.9068 5.9068 7.2039 7.2039 7.8333 7.8333 8.0443 8.0443 12.0619 12.0619 13.6334 13.6334 17.3389 17.3389 k = 0.5000-0.1501 0.5062 ( 7494 PWs) bands (ev): -36.0424 -36.0424 2.8494 2.8494 3.5265 3.5265 4.0056 4.0056 4.0143 4.0143 4.3369 4.3369 4.6608 4.6608 4.7634 4.7634 4.8906 4.8906 5.2727 5.2727 5.4730 5.4730 5.9499 5.9499 7.2104 7.2104 7.7871 7.7871 8.0045 8.0045 12.2235 12.2235 13.7043 13.7043 17.1933 17.1933 k = 0.5000-0.1386 0.5144 ( 7490 PWs) bands (ev): -36.0424 -36.0424 2.8564 2.8564 3.5535 3.5535 3.9989 3.9989 4.0249 4.0249 4.3173 4.3173 4.6597 4.6597 4.7625 4.7625 4.8952 4.8952 5.2600 5.2600 5.4277 5.4277 5.9946 5.9946 7.2174 7.2174 7.7423 7.7423 7.9640 7.9640 12.3917 12.3917 13.7794 13.7794 17.0488 17.0488 k = 0.5000-0.1270 0.5226 ( 7486 PWs) bands (ev): -36.0424 -36.0424 2.8635 2.8635 3.5813 3.5813 3.9909 3.9909 4.0357 4.0357 4.3010 4.3010 4.6590 4.6590 4.7614 4.7614 4.8994 4.8994 5.2460 5.2460 5.3812 5.3812 6.0400 6.0400 7.2252 7.2252 7.6994 7.6994 7.9232 7.9232 12.5660 12.5660 13.8582 13.8582 16.9059 16.9059 k = 0.5000-0.1155 0.5307 ( 7490 PWs) bands (ev): -36.0424 -36.0424 2.8706 2.8706 3.6095 3.6095 3.9823 3.9823 4.0454 4.0454 4.2894 4.2894 4.6584 4.6584 4.7601 4.7601 4.9027 4.9027 5.2298 5.2298 5.3355 5.3355 6.0851 6.0851 7.2336 7.2336 7.6585 7.6585 7.8825 7.8825 12.7458 12.7458 13.9402 13.9402 16.7652 16.7652 k = 0.5000-0.1039 0.5389 ( 7482 PWs) bands (ev): -36.0424 -36.0424 2.8775 2.8775 3.6377 3.6377 3.9729 3.9729 4.0528 4.0528 4.2842 4.2842 4.6578 4.6578 4.7586 4.7586 4.9044 4.9044 5.2099 5.2099 5.2937 5.2937 6.1294 6.1294 7.2429 7.2429 7.6200 7.6200 7.8424 7.8424 12.9305 12.9305 14.0246 14.0246 16.6270 16.6270 k = 0.5000-0.0924 0.5471 ( 7482 PWs) bands (ev): -36.0424 -36.0424 2.8842 2.8842 3.6655 3.6655 3.9629 3.9629 4.0569 4.0569 4.2869 4.2869 4.6567 4.6567 4.7570 4.7570 4.9033 4.9033 5.1845 5.1845 5.2597 5.2597 6.1722 6.1722 7.2529 7.2529 7.5838 7.5838 7.8034 7.8034 13.1198 13.1198 14.1108 14.1108 16.4889 16.4889 k = 0.5000-0.0808 0.5552 ( 7490 PWs) bands (ev): -36.0424 -36.0424 2.8904 2.8904 3.6927 3.6927 3.9521 3.9521 4.0573 4.0573 4.2980 4.2980 4.6549 4.6549 4.7554 4.7554 4.8979 4.8979 5.1549 5.1549 5.2346 5.2346 6.2127 6.2127 7.2637 7.2637 7.5500 7.5500 7.7663 7.7663 13.3132 13.3132 14.1975 14.1975 16.3080 16.3080 k = 0.5000-0.0693 0.5634 ( 7490 PWs) bands (ev): -36.0424 -36.0424 2.8962 2.8962 3.7189 3.7189 3.9406 3.9406 4.0546 4.0546 4.3173 4.3173 4.6516 4.6516 4.7539 4.7539 4.8863 4.8863 5.1266 5.1266 5.2159 5.2159 6.2503 6.2503 7.2754 7.2754 7.5184 7.5184 7.7317 7.7317 13.5104 13.5104 14.2834 14.2834 16.0878 16.0878 k = 0.5000-0.0577 0.5715 ( 7496 PWs) bands (ev): -36.0425 -36.0425 2.9013 2.9013 3.7439 3.7439 3.9284 3.9284 4.0500 4.0500 4.3437 4.3437 4.6459 4.6459 4.7526 4.7526 4.8679 4.8679 5.1048 5.1048 5.2007 5.2007 6.2841 6.2841 7.2880 7.2880 7.4891 7.4891 7.7003 7.7003 13.7111 13.7111 14.3667 14.3667 15.8651 15.8651 k = 0.5000-0.0462 0.5797 ( 7496 PWs) bands (ev): -36.0425 -36.0425 2.9057 2.9057 3.7676 3.7676 3.9153 3.9153 4.0446 4.0446 4.3757 4.3757 4.6363 4.6363 4.7516 4.7516 4.8444 4.8444 5.0910 5.0910 5.1879 5.1879 6.3133 6.3133 7.3015 7.3015 7.4620 7.4620 7.6731 7.6731 13.9147 13.9147 14.4448 14.4448 15.6429 15.6429 k = 0.5000-0.0346 0.5879 ( 7504 PWs) bands (ev): -36.0425 -36.0425 2.9092 2.9092 3.7898 3.7898 3.9014 3.9014 4.0395 4.0395 4.4120 4.4120 4.6209 4.6209 4.7511 4.7511 4.8198 4.8198 5.0839 5.0839 5.1772 5.1772 6.3371 6.3371 7.3160 7.3160 7.4370 7.4370 7.6509 7.6509 14.1207 14.1207 14.5144 14.5144 15.4217 15.4217 k = 0.5000-0.0231 0.5960 ( 7500 PWs) bands (ev): -36.0425 -36.0425 2.9118 2.9118 3.8103 3.8103 3.8868 3.8868 4.0354 4.0354 4.4512 4.4512 4.5981 4.5981 4.7513 4.7513 4.7989 4.7989 5.0812 5.0812 5.1688 5.1688 6.3548 6.3548 7.3313 7.3313 7.4142 7.4142 7.6343 7.6343 14.3277 14.3277 14.5717 14.5717 15.2024 15.2024 k = 0.5000-0.0115 0.6042 ( 7500 PWs) bands (ev): -36.0425 -36.0425 2.9134 2.9134 3.8284 3.8284 3.8724 3.8724 4.0328 4.0328 4.4915 4.4915 4.5677 4.5677 4.7520 4.7520 4.7850 4.7850 5.0807 5.0807 5.1634 5.1634 6.3656 6.3656 7.3466 7.3466 7.3945 7.3945 7.6241 7.6241 14.5233 14.5233 14.6226 14.6226 14.9859 14.9859 k = 0.5000-0.0000 0.6124 ( 7520 PWs) bands (ev): -36.0425 -36.0425 2.9139 2.9139 3.8384 3.8384 3.8636 3.8636 4.0319 4.0319 4.5278 4.5278 4.5347 4.5347 4.7525 4.7525 4.7801 4.7801 5.0807 5.0807 5.1615 5.1615 6.3693 6.3693 7.3559 7.3559 7.3837 7.3837 7.6206 7.6206 14.5938 14.5938 14.7548 14.7548 14.7939 14.7939 k = 0.5000-0.0000 0.6124 ( 7520 PWs) bands (ev): -36.0425 -36.0425 2.9139 2.9139 3.8384 3.8384 3.8636 3.8636 4.0319 4.0319 4.5278 4.5278 4.5347 4.5347 4.7525 4.7525 4.7801 4.7801 5.0807 5.0807 5.1615 5.1615 6.3693 6.3693 7.3559 7.3559 7.3837 7.3837 7.6206 7.6206 14.5938 14.5938 14.7548 14.7548 14.7939 14.7939 k = 0.4931 0.0120 0.6124 ( 7498 PWs) bands (ev): -36.0425 -36.0425 2.9134 2.9134 3.8334 3.8334 3.8685 3.8685 4.0325 4.0325 4.5035 4.5035 4.5571 4.5571 4.7522 4.7522 4.7822 4.7822 5.0806 5.0806 5.1622 5.1622 6.3651 6.3651 7.3476 7.3476 7.3748 7.3748 7.6458 7.6458 14.5202 14.5202 14.6950 14.6950 14.9222 14.9222 k = 0.4861 0.0241 0.6124 ( 7494 PWs) bands (ev): -36.0425 -36.0425 2.9118 2.9118 3.8240 3.8240 3.8777 3.8777 4.0341 4.0341 4.4755 4.4755 4.5794 4.5794 4.7516 4.7516 4.7883 4.7883 5.0803 5.0803 5.1642 5.1642 6.3539 6.3539 7.3255 7.3255 7.3518 7.3518 7.7129 7.7129 14.3482 14.3482 14.7033 14.7033 15.0734 15.0734 k = 0.4792 0.0361 0.6124 ( 7499 PWs) bands (ev): -36.0425 -36.0425 2.9094 2.9094 3.8138 3.8138 3.8874 3.8874 4.0369 4.0369 4.4475 4.4475 4.5972 4.5972 4.7517 4.7517 4.7980 4.7980 5.0805 5.0805 5.1673 5.1673 6.3380 6.3380 7.2827 7.2827 7.3375 7.3375 7.8037 7.8037 14.1596 14.1596 14.7209 14.7209 15.2287 15.2287 k = 0.4722 0.0481 0.6124 ( 7501 PWs) bands (ev): -36.0425 -36.0425 2.9062 2.9062 3.8039 3.8039 3.8968 3.8968 4.0406 4.0406 4.4203 4.4203 4.6096 4.6096 4.7524 4.7524 4.8110 4.8110 5.0815 5.0815 5.1710 5.1710 6.3189 6.3189 7.2319 7.2319 7.3279 7.3279 7.9074 7.9074 13.9683 13.9683 14.7372 14.7372 15.3869 15.3869 k = 0.4653 0.0601 0.6124 ( 7505 PWs) bands (ev): -36.0425 -36.0425 2.9025 2.9025 3.7944 3.7944 3.9056 3.9056 4.0452 4.0452 4.3945 4.3945 4.6164 4.6164 4.7538 4.7538 4.8265 4.8265 5.0841 5.0841 5.1753 5.1753 6.2979 6.2979 7.1795 7.1795 7.3200 7.3200 8.0187 8.0187 13.7779 13.7779 14.7511 14.7511 15.5477 15.5477 k = 0.4583 0.0722 0.6124 ( 7507 PWs) bands (ev): -36.0425 -36.0425 2.8985 2.8985 3.7854 3.7854 3.9137 3.9137 4.0505 4.0505 4.3707 4.3707 4.6181 4.6181 4.7558 4.7558 4.8430 4.8430 5.0889 5.0889 5.1802 5.1802 6.2758 6.2758 7.1277 7.1277 7.3133 7.3133 8.1347 8.1347 13.5903 13.5903 14.7624 14.7624 15.7109 15.7109 k = 0.4514 0.0842 0.6124 ( 7498 PWs) bands (ev): -36.0425 -36.0425 2.8941 2.8941 3.7771 3.7771 3.9210 3.9210 4.0561 4.0561 4.3492 4.3492 4.6157 4.6157 4.7582 4.7582 4.8588 4.8588 5.0964 5.0964 5.1855 5.1855 6.2534 6.2534 7.0776 7.0776 7.3075 7.3075 8.2532 8.2532 13.4071 13.4071 14.7715 14.7715 15.8761 15.8761 k = 0.4444 0.0962 0.6124 ( 7493 PWs) bands (ev): -36.0425 -36.0425 2.8897 2.8897 3.7694 3.7694 3.9276 3.9276 4.0618 4.0618 4.3305 4.3305 4.6101 4.6101 4.7610 4.7610 4.8727 4.8727 5.1067 5.1067 5.1916 5.1916 6.2309 6.2309 7.0299 7.0299 7.3026 7.3026 8.3725 8.3725 13.2295 13.2295 14.7787 14.7787 16.0429 16.0429 k = 0.4375 0.1083 0.6124 ( 7485 PWs) bands (ev): -36.0424 -36.0424 2.8853 2.8853 3.7623 3.7623 3.9334 3.9334 4.0672 4.0672 4.3149 4.3149 4.6021 4.6021 4.7640 4.7640 4.8837 4.8837 5.1191 5.1191 5.1989 5.1989 6.2088 6.2088 6.9852 6.9852 7.2984 7.2984 8.4909 8.4909 13.0588 13.0588 14.7843 14.7843 16.2090 16.2090 k = 0.4306 0.1203 0.6124 ( 7497 PWs) bands (ev): -36.0425 -36.0425 2.8810 2.8810 3.7560 3.7560 3.9385 3.9385 4.0718 4.0718 4.3026 4.3026 4.5924 4.5924 4.7672 4.7672 4.8916 4.8916 5.1325 5.1325 5.2082 5.2082 6.1874 6.1874 6.9438 6.9438 7.2948 7.2948 8.6069 8.6069 12.8965 12.8965 14.7886 14.7886 16.3401 16.3401 k = 0.4236 0.1323 0.6124 ( 7498 PWs) bands (ev): -36.0425 -36.0425 2.8770 2.8770 3.7503 3.7503 3.9429 3.9429 4.0754 4.0754 4.2939 4.2939 4.5816 4.5816 4.7703 4.7703 4.8968 4.8968 5.1449 5.1449 5.2199 5.2199 6.1669 6.1669 6.9063 6.9063 7.2918 7.2918 8.7184 8.7184 12.7443 12.7443 14.7919 14.7919 16.4209 16.4209 k = 0.4167 0.1443 0.6124 ( 7499 PWs) bands (ev): -36.0425 -36.0425 2.8733 2.8733 3.7453 3.7453 3.9467 3.9467 4.0778 4.0778 4.2885 4.2885 4.5703 4.5703 4.7734 4.7734 4.8999 4.8999 5.1550 5.1550 5.2343 5.2343 6.1478 6.1478 6.8730 6.8730 7.2893 7.2893 8.8234 8.8234 12.6043 12.6043 14.7944 14.7944 16.4958 16.4958 k = 0.4097 0.1564 0.6124 ( 7499 PWs) bands (ev): -36.0425 -36.0425 2.8700 2.8700 3.7411 3.7411 3.9498 3.9498 4.0791 4.0791 4.2861 4.2861 4.5591 4.5591 4.7762 4.7762 4.9014 4.9014 5.1626 5.1626 5.2503 5.2503 6.1303 6.1303 6.8443 6.8443 7.2873 7.2873 8.9195 8.9195 12.4787 12.4787 14.7963 14.7963 16.5661 16.5661 k = 0.4028 0.1684 0.6124 ( 7501 PWs) bands (ev): -36.0425 -36.0425 2.8672 2.8672 3.7376 3.7376 3.9523 3.9523 4.0794 4.0794 4.2860 4.2860 4.5486 4.5486 4.7788 4.7788 4.9018 4.9018 5.1679 5.1679 5.2664 5.2664 6.1149 6.1149 6.8204 6.8204 7.2857 7.2857 9.0040 9.0040 12.3701 12.3701 14.7976 14.7976 16.6297 16.6297 k = 0.3958 0.1804 0.6124 ( 7500 PWs) bands (ev): -36.0425 -36.0425 2.8650 2.8650 3.7349 3.7349 3.9543 3.9543 4.0790 4.0790 4.2873 4.2873 4.5395 4.5395 4.7809 4.7809 4.9017 4.9017 5.1716 5.1716 5.2808 5.2808 6.1021 6.1021 6.8015 6.8015 7.2845 7.2845 9.0741 9.0741 12.2813 12.2813 14.7986 14.7986 16.6838 16.6838 k = 0.3889 0.1925 0.6124 ( 7502 PWs) bands (ev): -36.0425 -36.0425 2.8634 2.8634 3.7330 3.7330 3.9557 3.9557 4.0785 4.0785 4.2891 4.2891 4.5324 4.5324 4.7825 4.7825 4.9014 4.9014 5.1739 5.1739 5.2921 5.2921 6.0925 6.0925 6.7880 6.7880 7.2836 7.2836 9.1268 9.1268 12.2153 12.2153 14.7992 14.7992 16.7256 16.7256 k = 0.3819 0.2045 0.6124 ( 7489 PWs) bands (ev): -36.0425 -36.0425 2.8624 2.8624 3.7318 3.7318 3.9565 3.9565 4.0780 4.0780 4.2906 4.2906 4.5278 4.5278 4.7835 4.7835 4.9012 4.9012 5.1752 5.1752 5.2994 5.2994 6.0865 6.0865 6.7798 6.7798 7.2831 7.2831 9.1596 9.1596 12.1745 12.1745 14.7996 14.7996 16.7521 16.7521 k = 0.3750 0.2165 0.6124 ( 7486 PWs) bands (ev): -36.0425 -36.0425 2.8621 2.8621 3.7314 3.7314 3.9568 3.9568 4.0779 4.0779 4.2912 4.2912 4.5262 4.5262 4.7839 4.7839 4.9011 4.9011 5.1756 5.1756 5.3019 5.3019 6.0845 6.0845 6.7770 6.7770 7.2830 7.2830 9.1707 9.1707 12.1607 12.1607 14.7997 14.7997 16.7612 16.7612 k = 0.3750 0.2165 0.6124 ( 7486 PWs) bands (ev): -36.0425 -36.0425 2.8621 2.8621 3.7314 3.7314 3.9568 3.9568 4.0779 4.0779 4.2912 4.2912 4.5262 4.5262 4.7839 4.7839 4.9011 4.9011 5.1756 5.1756 5.3019 5.3019 6.0845 6.0845 6.7770 6.7770 7.2830 7.2830 9.1707 9.1707 12.1607 12.1607 14.7997 14.7997 16.7612 16.7612 k = 0.3679 0.2124 0.6008 ( 7484 PWs) bands (ev): -36.0425 -36.0425 2.8614 2.8614 3.7687 3.7687 3.9471 3.9471 4.0900 4.0900 4.2846 4.2846 4.5140 4.5140 4.7861 4.7861 4.9016 4.9016 5.1566 5.1566 5.2669 5.2669 6.0369 6.0369 6.7798 6.7798 7.2998 7.2998 9.2594 9.2594 12.1969 12.1969 14.9929 14.9929 16.6615 16.6615 k = 0.3608 0.2083 0.5893 ( 7500 PWs) bands (ev): -36.0425 -36.0425 2.8589 2.8589 3.8058 3.8058 3.9374 3.9374 4.1016 4.1016 4.2811 4.2811 4.5024 4.5024 4.7881 4.7881 4.9006 4.9006 5.1369 5.1369 5.2341 5.2341 5.9686 5.9686 6.8085 6.8085 7.3184 7.3184 9.3506 9.3506 12.2297 12.2297 15.1933 15.1933 16.5645 16.5645 k = 0.3538 0.2043 0.5777 ( 7508 PWs) bands (ev): -36.0425 -36.0425 2.8543 2.8543 3.8418 3.8418 3.9278 3.9278 4.1121 4.1121 4.2813 4.2813 4.4915 4.4915 4.7899 4.7899 4.8976 4.8976 5.1170 5.1170 5.2042 5.2042 5.8872 5.8872 6.8561 6.8561 7.3390 7.3390 9.4441 9.4441 12.2597 12.2597 15.3998 15.3998 16.4703 16.4703 k = 0.3467 0.2002 0.5662 ( 7504 PWs) bands (ev): -36.0425 -36.0425 2.8475 2.8475 3.8756 3.8756 3.9188 3.9188 4.1213 4.1213 4.2856 4.2856 4.4816 4.4816 4.7911 4.7911 4.8919 4.8919 5.0975 5.0975 5.1778 5.1778 5.7990 5.7990 6.9166 6.9166 7.3617 7.3617 9.5397 9.5397 12.2877 12.2877 15.6118 15.6118 16.3789 16.3789 k = 0.3396 0.1961 0.5546 ( 7504 PWs) bands (ev): -36.0425 -36.0425 2.8382 2.8382 3.9004 3.9004 3.9165 3.9165 4.1289 4.1289 4.2944 4.2944 4.4728 4.4728 4.7911 4.7911 4.8832 4.8832 5.0795 5.0795 5.1549 5.1549 5.7082 5.7082 6.9861 6.9861 7.3867 7.3867 9.6375 9.6375 12.3139 12.3139 15.8281 15.8281 16.2904 16.2904 k = 0.3325 0.1920 0.5430 ( 7508 PWs) bands (ev): -36.0425 -36.0425 2.8263 2.8263 3.8965 3.8965 3.9394 3.9394 4.1350 4.1350 4.3077 4.3077 4.4656 4.4656 4.7890 4.7890 4.8717 4.8717 5.0640 5.0640 5.1358 5.1358 5.6179 5.6179 7.0622 7.0622 7.4141 7.4141 9.7371 9.7371 12.3389 12.3389 16.0477 16.0477 16.2053 16.2053 k = 0.3255 0.1879 0.5315 ( 7512 PWs) bands (ev): -36.0425 -36.0425 2.8114 2.8114 3.8878 3.8878 3.9629 3.9629 4.1397 4.1397 4.3250 4.3250 4.4601 4.4601 4.7828 4.7828 4.8594 4.8594 5.0512 5.0512 5.1205 5.1205 5.5300 5.5300 7.1434 7.1434 7.4443 7.4443 9.8386 9.8386 12.3631 12.3631 16.1197 16.1197 16.2734 16.2734 k = 0.3184 0.1838 0.5199 ( 7504 PWs) bands (ev): -36.0425 -36.0425 2.7936 2.7936 3.8787 3.8787 3.9820 3.9820 4.1434 4.1434 4.3453 4.3453 4.4571 4.4571 4.7701 4.7701 4.8491 4.8491 5.0412 5.0412 5.1091 5.1091 5.4462 5.4462 7.2288 7.2288 7.4773 7.4773 9.9418 9.9418 12.3867 12.3867 16.0401 16.0401 16.4968 16.4968 k = 0.3113 0.1797 0.5084 ( 7502 PWs) bands (ev): -36.0425 -36.0425 2.7727 2.7727 3.8695 3.8695 3.9959 3.9959 4.1462 4.1462 4.3664 4.3664 4.4575 4.4575 4.7502 4.7502 4.8425 4.8425 5.0336 5.0336 5.1014 5.1014 5.3679 5.3679 7.3175 7.3175 7.5134 7.5134 10.0467 10.0467 12.4099 12.4099 15.9626 15.9626 16.5502 16.5502 k = 0.3042 0.1757 0.4968 ( 7512 PWs) bands (ev): -36.0425 -36.0425 2.7486 2.7486 3.8602 3.8602 4.0046 4.0046 4.1483 4.1483 4.3844 4.3844 4.4634 4.4634 4.7250 4.7250 4.8387 4.8387 5.0284 5.0284 5.0969 5.0969 5.2965 5.2965 7.4090 7.4090 7.5531 7.5531 10.1531 10.1531 12.4332 12.4332 15.8878 15.8878 16.4534 16.4534 k = 0.2972 0.1716 0.4853 ( 7518 PWs) bands (ev): -36.0425 -36.0425 2.7214 2.7214 3.8508 3.8508 4.0084 4.0084 4.1498 4.1498 4.3951 4.3951 4.4766 4.4766 4.6979 4.6979 4.8359 4.8359 5.0261 5.0261 5.0946 5.0946 5.2337 5.2337 7.5027 7.5027 7.5968 7.5968 10.2610 10.2610 12.4566 12.4566 15.8157 15.8157 16.3588 16.3588 k = 0.2901 0.1675 0.4737 ( 7514 PWs) bands (ev): -36.0425 -36.0425 2.6910 2.6910 3.8412 3.8412 4.0079 4.0079 4.1504 4.1504 4.3977 4.3977 4.4936 4.4936 4.6731 4.6731 4.8327 4.8327 5.0272 5.0272 5.0922 5.0922 5.1822 5.1822 7.5961 7.5961 7.6471 7.6471 10.3703 10.3703 12.4803 12.4803 15.7462 15.7462 16.2667 16.2667 k = 0.2830 0.1634 0.4622 ( 7508 PWs) bands (ev): -36.0425 -36.0425 2.6575 2.6575 3.8314 3.8314 4.0036 4.0036 4.1501 4.1501 4.3943 4.3943 4.5054 4.5054 4.6572 4.6572 4.8281 4.8281 5.0319 5.0319 5.0851 5.0851 5.1474 5.1474 7.6762 7.6762 7.7168 7.7168 10.4810 10.4810 12.5045 12.5045 15.6795 15.6795 16.1770 16.1770 k = 0.2759 0.1593 0.4506 ( 7508 PWs) bands (ev): -36.0425 -36.0425 2.6210 2.6210 3.8212 3.8212 3.9962 3.9962 4.1485 4.1485 4.3863 4.3863 4.5023 4.5023 4.6582 4.6582 4.8219 4.8219 5.0373 5.0373 5.0716 5.0716 5.1343 5.1343 7.7375 7.7375 7.8119 7.8119 10.5929 10.5929 12.5294 12.5294 15.6155 15.6155 16.0890 16.0890 k = 0.2689 0.1552 0.4391 ( 7496 PWs) bands (ev): -36.0425 -36.0425 2.5817 2.5817 3.8108 3.8108 3.9862 3.9862 4.1453 4.1453 4.3741 4.3741 4.4834 4.4834 4.6762 4.6762 4.8142 4.8142 5.0313 5.0313 5.0715 5.0715 5.1344 5.1344 7.7975 7.7975 7.9146 7.9146 10.7059 10.7059 12.5550 12.5550 15.5541 15.5541 15.9988 15.9988 k = 0.2618 0.1511 0.4275 ( 7504 PWs) bands (ev): -36.0425 -36.0425 2.5397 2.5397 3.8000 3.8000 3.9741 3.9741 4.1401 4.1401 4.3580 4.3580 4.4560 4.4560 4.7042 4.7042 4.8059 4.8059 5.0173 5.0173 5.0879 5.0879 5.1400 5.1400 7.8608 7.8608 8.0207 8.0207 10.8200 10.8200 12.5814 12.5814 15.4954 15.4954 15.8854 15.8854 k = 0.2547 0.1471 0.4160 ( 7494 PWs) bands (ev): -36.0425 -36.0425 2.4951 2.4951 3.7888 3.7888 3.9603 3.9603 4.1327 4.1327 4.3381 4.3381 4.4256 4.4256 4.7367 4.7367 4.7983 4.7983 5.0061 5.0061 5.1107 5.1107 5.1483 5.1483 7.9283 7.9283 8.1292 8.1292 10.9351 10.9351 12.6087 12.6087 15.4393 15.4393 15.7518 15.7518 k = 0.2476 0.1430 0.4044 ( 7502 PWs) bands (ev): -36.0425 -36.0425 2.4484 2.4484 3.7772 3.7772 3.9453 3.9453 4.1228 4.1228 4.3148 4.3148 4.3950 4.3950 4.7708 4.7708 4.7932 4.7932 4.9989 4.9989 5.1356 5.1356 5.1598 5.1598 8.0003 8.0003 8.2401 8.2401 11.0510 11.0510 12.6369 12.6369 15.3857 15.3857 15.6160 15.6160 k = 0.2406 0.1389 0.3928 ( 7498 PWs) bands (ev): -36.0425 -36.0425 2.3997 2.3997 3.7653 3.7653 3.9294 3.9294 4.1105 4.1105 4.2888 4.2888 4.3651 4.3651 4.7872 4.7872 4.8095 4.8095 4.9952 4.9952 5.1564 5.1564 5.1792 5.1792 8.0772 8.0772 8.3530 8.3530 11.1678 11.1678 12.6662 12.6662 15.3342 15.3342 15.4813 15.4813 k = 0.2335 0.1348 0.3813 ( 7502 PWs) bands (ev): -36.0425 -36.0425 2.3492 2.3492 3.7530 3.7530 3.9126 3.9126 4.0958 4.0958 4.2611 4.2611 4.3360 4.3360 4.7876 4.7876 4.8454 4.8454 4.9942 4.9942 5.1704 5.1704 5.2082 5.2082 8.1590 8.1590 8.4681 8.4681 11.2852 11.2852 12.6965 12.6965 15.2821 15.2821 15.3512 15.3512 k = 0.2264 0.1307 0.3697 ( 7506 PWs) bands (ev): -36.0425 -36.0425 2.2973 2.2973 3.7404 3.7404 3.8954 3.8954 4.0792 4.0792 4.2327 4.2327 4.3075 4.3075 4.7905 4.7905 4.8824 4.8824 4.9954 4.9954 5.1824 5.1824 5.2410 5.2410 8.2459 8.2459 8.5852 8.5852 11.4031 11.4031 12.7279 12.7279 15.1993 15.1993 15.2561 15.2561 k = 0.2193 0.1266 0.3582 ( 7512 PWs) bands (ev): -36.0426 -36.0426 2.2443 2.2443 3.7275 3.7275 3.8778 3.8778 4.0610 4.0610 4.2044 4.2044 4.2792 4.2792 4.7963 4.7963 4.9198 4.9198 4.9982 4.9982 5.1943 5.1943 5.2751 5.2751 8.3380 8.3380 8.7043 8.7043 11.5214 11.5214 12.7603 12.7603 15.0746 15.0746 15.2076 15.2076 k = 0.2123 0.1226 0.3466 ( 7506 PWs) bands (ev): -36.0426 -36.0426 2.1904 2.1904 3.7144 3.7144 3.8599 3.8599 4.0417 4.0417 4.1764 4.1764 4.2511 4.2511 4.8048 4.8048 4.9573 4.9573 5.0023 5.0023 5.2063 5.2063 5.3096 5.3096 8.4353 8.4353 8.8254 8.8254 11.6399 11.6399 12.7937 12.7937 14.9464 14.9464 15.1672 15.1672 k = 0.2052 0.1185 0.3351 ( 7510 PWs) bands (ev): -36.0426 -36.0426 2.1360 2.1360 3.7012 3.7012 3.8418 3.8418 4.0218 4.0218 4.1491 4.1491 4.2231 4.2231 4.8156 4.8156 4.9937 4.9937 5.0087 5.0087 5.2187 5.2187 5.3440 5.3440 8.5378 8.5378 8.9485 8.9485 11.7585 11.7585 12.8281 12.8281 14.8194 14.8194 15.1307 15.1307 k = 0.1981 0.1144 0.3235 ( 7506 PWs) bands (ev): -36.0426 -36.0426 2.0813 2.0813 3.6879 3.6879 3.8236 3.8236 4.0018 4.0018 4.1225 4.1225 4.1952 4.1952 4.8284 4.8284 5.0107 5.0107 5.0352 5.0352 5.2314 5.2314 5.3777 5.3777 8.6454 8.6454 9.0735 9.0735 11.8769 11.8769 12.8634 12.8634 14.6943 14.6943 15.0976 15.0976 k = 0.1910 0.1103 0.3120 ( 7494 PWs) bands (ev): -36.0426 -36.0426 2.0265 2.0265 3.6746 3.6746 3.8054 3.8054 3.9820 3.9820 4.0967 4.0967 4.1674 4.1674 4.8427 4.8427 5.0175 5.0175 5.0724 5.0724 5.2445 5.2445 5.4107 5.4107 8.7583 8.7583 9.2004 9.2004 11.9949 11.9949 12.8995 12.8995 14.5714 14.5714 15.0677 15.0677 k = 0.1840 0.1062 0.3004 ( 7493 PWs) bands (ev): -36.0426 -36.0426 1.9721 1.9721 3.6613 3.6613 3.7871 3.7871 3.9628 3.9628 4.0716 4.0716 4.1400 4.1400 4.8582 4.8582 5.0242 5.0242 5.1098 5.1098 5.2582 5.2582 5.4425 5.4425 8.8762 8.8762 9.3293 9.3293 12.1122 12.1122 12.9364 12.9364 14.4510 14.4510 15.0409 15.0409 k = 0.1769 0.1021 0.2889 ( 7493 PWs) bands (ev): -36.0426 -36.0426 1.9181 1.9181 3.6482 3.6482 3.7689 3.7689 3.9443 3.9443 4.0472 4.0472 4.1131 4.1131 4.8746 4.8746 5.0310 5.0310 5.1467 5.1467 5.2726 5.2726 5.4731 5.4731 8.9992 8.9992 9.4600 9.4600 12.2285 12.2285 12.9739 12.9739 14.3332 14.3332 15.0169 15.0169 k = 0.1698 0.0980 0.2773 ( 7511 PWs) bands (ev): -36.0426 -36.0426 1.8649 1.8649 3.6353 3.6353 3.7507 3.7507 3.9266 3.9266 4.0235 4.0235 4.0866 4.0866 4.8916 4.8916 5.0381 5.0381 5.1825 5.1825 5.2881 5.2881 5.5024 5.5024 9.1270 9.1270 9.5925 9.5925 12.3434 12.3434 13.0119 13.0119 14.2183 14.2183 14.9945 14.9945 k = 0.1627 0.0940 0.2657 ( 7511 PWs) bands (ev): -36.0426 -36.0426 1.8125 1.8125 3.6226 3.6226 3.7325 3.7325 3.9099 3.9099 4.0006 4.0006 4.0608 4.0608 4.9090 4.9090 5.0453 5.0453 5.2163 5.2163 5.3055 5.3055 5.5303 5.5303 9.2595 9.2595 9.7269 9.7269 12.4565 12.4565 13.0503 13.0503 14.1064 14.1064 14.9686 14.9686 k = 0.1557 0.0899 0.2542 ( 7513 PWs) bands (ev): -36.0426 -36.0426 1.7614 1.7614 3.6102 3.6102 3.7145 3.7145 3.8942 3.8942 3.9785 3.9785 4.0358 4.0358 4.9265 4.9265 5.0525 5.0525 5.2471 5.2471 5.3258 5.3258 5.5568 5.5568 9.3966 9.3966 9.8632 9.8632 12.5674 12.5674 13.0886 13.0886 13.9978 13.9978 14.9305 14.9305 k = 0.1486 0.0858 0.2426 ( 7515 PWs) bands (ev): -36.0426 -36.0426 1.7115 1.7115 3.5982 3.5982 3.6966 3.6966 3.8794 3.8794 3.9571 3.9571 4.0116 4.0116 4.9440 4.9440 5.0597 5.0597 5.2735 5.2735 5.3500 5.3500 5.5818 5.5818 9.5381 9.5381 10.0012 10.0012 12.6755 12.6755 13.1269 13.1269 13.8929 13.8929 14.8827 14.8827 k = 0.1415 0.0817 0.2311 ( 7517 PWs) bands (ev): -36.0426 -36.0426 1.6630 1.6630 3.5866 3.5866 3.6789 3.6789 3.8655 3.8655 3.9367 3.9367 3.9883 3.9883 4.9613 4.9613 5.0669 5.0669 5.2952 5.2952 5.3782 5.3782 5.6053 5.6053 9.6837 9.6837 10.1409 10.1409 12.7802 12.7802 13.1645 13.1645 13.7918 13.7918 14.8320 14.8320 k = 0.1344 0.0776 0.2195 ( 7513 PWs) bands (ev): -36.0426 -36.0426 1.6162 1.6162 3.5754 3.5754 3.6615 3.6615 3.8526 3.8526 3.9172 3.9172 3.9659 3.9659 4.9782 4.9782 5.0740 5.0740 5.3133 5.3133 5.4094 5.4094 5.6274 5.6274 9.8333 9.8333 10.2823 10.2823 12.8808 12.8808 13.2011 13.2011 13.6953 13.6953 14.7806 14.7806 k = 0.1274 0.0735 0.2080 ( 7513 PWs) bands (ev): -36.0427 -36.0427 1.5712 1.5712 3.5647 3.5647 3.6444 3.6444 3.8405 3.8405 3.8986 3.8986 3.9446 3.9446 4.9946 4.9946 5.0810 5.0810 5.3289 5.3289 5.4421 5.4421 5.6480 5.6480 9.9866 9.9866 10.4254 10.4254 12.9767 12.9767 13.2355 13.2355 13.6042 13.6042 14.7291 14.7291 k = 0.1203 0.0694 0.1964 ( 7513 PWs) bands (ev): -36.0427 -36.0427 1.5280 1.5280 3.5544 3.5544 3.6277 3.6277 3.8293 3.8293 3.8809 3.8809 3.9244 3.9244 5.0105 5.0105 5.0877 5.0877 5.3430 5.3430 5.4753 5.4753 5.6673 5.6673 10.1432 10.1432 10.5701 10.5701 13.0671 13.0671 13.2654 13.2654 13.5213 13.5213 14.6778 14.6778 k = 0.1132 0.0654 0.1849 ( 7527 PWs) bands (ev): -36.0427 -36.0427 1.4867 1.4867 3.5447 3.5447 3.6114 3.6114 3.8188 3.8188 3.8644 3.8644 3.9052 3.9052 5.0258 5.0258 5.0943 5.0943 5.3559 5.3559 5.5084 5.5084 5.6852 5.6852 10.3029 10.3029 10.7163 10.7163 13.1509 13.1509 13.2835 13.2835 13.4541 13.4541 14.6267 14.6267 k = 0.1061 0.0613 0.1733 ( 7531 PWs) bands (ev): -36.0427 -36.0427 1.4476 1.4476 3.5354 3.5354 3.5957 3.5957 3.8091 3.8091 3.8488 3.8488 3.8872 3.8872 5.0404 5.0404 5.1006 5.1006 5.3679 5.3679 5.5408 5.5408 5.7018 5.7018 10.4652 10.4652 10.8640 10.8640 13.2232 13.2232 13.2748 13.2748 13.4220 13.4220 14.5755 14.5755 k = 0.0991 0.0572 0.1618 ( 7531 PWs) bands (ev): -36.0427 -36.0427 1.4106 1.4106 3.5267 3.5267 3.5805 3.5805 3.8002 3.8002 3.8343 3.8343 3.8702 3.8702 5.0542 5.0542 5.1067 5.1067 5.3792 5.3792 5.5723 5.5723 5.7171 5.7171 10.6298 10.6298 11.0129 11.0129 13.2122 13.2122 13.3066 13.3066 13.4290 13.4290 14.5241 14.5241 k = 0.0920 0.0531 0.1502 ( 7533 PWs) bands (ev): -36.0427 -36.0427 1.3759 1.3759 3.5186 3.5186 3.5660 3.5660 3.7919 3.7919 3.8209 3.8209 3.8544 3.8544 5.0671 5.0671 5.1124 5.1124 5.3897 5.3897 5.6026 5.6026 5.7311 5.7311 10.7961 10.7961 11.1631 11.1631 13.1521 13.1521 13.3676 13.3676 13.4520 13.4520 14.4721 14.4721 k = 0.0849 0.0490 0.1387 ( 7537 PWs) bands (ev): -36.0427 -36.0427 1.3435 1.3435 3.5110 3.5110 3.5522 3.5522 3.7843 3.7843 3.8086 3.8086 3.8397 3.8397 5.0793 5.0793 5.1179 5.1179 5.3997 5.3997 5.6315 5.6315 5.7440 5.7440 10.9634 10.9634 11.3144 11.3144 13.0896 13.0896 13.4225 13.4225 13.4798 13.4798 14.4193 14.4193 k = 0.0778 0.0449 0.1271 ( 7535 PWs) bands (ev): -36.0427 -36.0427 1.3134 1.3134 3.5039 3.5039 3.5393 3.5393 3.7773 3.7773 3.7975 3.7975 3.8262 3.8262 5.0905 5.0905 5.1229 5.1229 5.4089 5.4089 5.6589 5.6589 5.7557 5.7557 11.1310 11.1310 11.4664 11.4664 13.0299 13.0299 13.4693 13.4693 13.5093 13.5093 14.3650 14.3650 k = 0.0708 0.0409 0.1155 ( 7543 PWs) bands (ev): -36.0427 -36.0427 1.2858 1.2858 3.4975 3.4975 3.5272 3.5272 3.7710 3.7710 3.7874 3.7874 3.8137 3.8137 5.1008 5.1008 5.1276 5.1276 5.4174 5.4174 5.6844 5.6844 5.7662 5.7662 11.2979 11.2979 11.6191 11.6191 12.9746 12.9746 13.5077 13.5077 13.5398 13.5398 14.3089 14.3089 k = 0.0637 0.0368 0.1040 ( 7543 PWs) bands (ev): -36.0427 -36.0427 1.2607 1.2607 3.4916 3.4916 3.5160 3.5160 3.7654 3.7654 3.7783 3.7783 3.8024 3.8024 5.1102 5.1102 5.1319 5.1319 5.4252 5.4252 5.7081 5.7081 5.7757 5.7757 11.4628 11.4628 11.7719 11.7719 12.9248 12.9248 13.5387 13.5387 13.5699 13.5699 14.2503 14.2503 k = 0.0566 0.0327 0.0924 ( 7539 PWs) bands (ev): -36.0427 -36.0427 1.2382 1.2382 3.4863 3.4863 3.5059 3.5059 3.7603 3.7603 3.7704 3.7704 3.7922 3.7922 5.1187 5.1187 5.1358 5.1358 5.4323 5.4323 5.7297 5.7297 5.7841 5.7841 11.6240 11.6240 11.9244 11.9244 12.8813 12.8813 13.5647 13.5647 13.5977 13.5977 14.1884 14.1884 k = 0.0495 0.0286 0.0809 ( 7531 PWs) bands (ev): -36.0427 -36.0427 1.2181 1.2181 3.4816 3.4816 3.4968 3.4968 3.7559 3.7559 3.7635 3.7635 3.7831 3.7831 5.1262 5.1262 5.1393 5.1393 5.4386 5.4386 5.7491 5.7491 5.7914 5.7914 11.7792 11.7792 12.0758 12.0758 12.8450 12.8450 13.5876 13.5876 13.6218 13.6218 14.1227 14.1227 k = 0.0425 0.0245 0.0693 ( 7527 PWs) bands (ev): -36.0427 -36.0427 1.2007 1.2007 3.4775 3.4775 3.4888 3.4888 3.7521 3.7521 3.7576 3.7576 3.7752 3.7752 5.1327 5.1327 5.1423 5.1423 5.4442 5.4442 5.7662 5.7662 5.7977 5.7977 11.9255 11.9255 12.2248 12.2248 12.8171 12.8171 13.6082 13.6082 13.6419 13.6419 14.0530 14.0530 k = 0.0354 0.0204 0.0578 ( 7535 PWs) bands (ev): -36.0427 -36.0427 1.1860 1.1860 3.4740 3.4740 3.4819 3.4819 3.7489 3.7489 3.7528 3.7528 3.7683 3.7683 5.1382 5.1382 5.1449 5.1449 5.4489 5.4489 5.7809 5.7809 5.8030 5.8030 12.0587 12.0587 12.3695 12.3695 12.7989 12.7989 13.6270 13.6270 13.6582 13.6582 13.9793 13.9793 k = 0.0283 0.0163 0.0462 ( 7535 PWs) bands (ev): -36.0427 -36.0427 1.1739 1.1739 3.4712 3.4712 3.4763 3.4763 3.7464 3.7464 3.7489 3.7489 3.7626 3.7626 5.1427 5.1427 5.1470 5.1470 5.4528 5.4528 5.7930 5.7930 5.8073 5.8073 12.1734 12.1734 12.5067 12.5067 12.7921 12.7921 13.6445 13.6445 13.6711 13.6711 13.9032 13.9032 k = 0.0212 0.0123 0.0347 ( 7539 PWs) bands (ev): -36.0427 -36.0427 1.1644 1.1644 3.4690 3.4690 3.4719 3.4719 3.7445 3.7445 3.7459 3.7459 3.7580 3.7580 5.1463 5.1463 5.1487 5.1487 5.4558 5.4558 5.8026 5.8026 5.8106 5.8106 12.2641 12.2641 12.6315 12.6315 12.7974 12.7974 13.6609 13.6609 13.6807 13.6807 13.8281 13.8281 k = 0.0142 0.0082 0.0231 ( 7547 PWs) bands (ev): -36.0427 -36.0427 1.1577 1.1577 3.4674 3.4674 3.4687 3.4687 3.7432 3.7432 3.7438 3.7438 3.7547 3.7547 5.1488 5.1488 5.1499 5.1499 5.4580 5.4580 5.8094 5.8094 5.8130 5.8130 12.3270 12.3270 12.7358 12.7358 12.8118 12.8118 13.6758 13.6758 13.6874 13.6874 13.7604 13.7604 k = 0.0071 0.0041 0.0116 ( 7575 PWs) bands (ev): -36.0428 -36.0428 1.1536 1.1536 3.4664 3.4664 3.4668 3.4668 3.7424 3.7424 3.7426 3.7426 3.7526 3.7526 5.1503 5.1503 5.1506 5.1506 5.4593 5.4593 5.8135 5.8135 5.8144 5.8144 12.3625 12.3625 12.8078 12.8078 12.8273 12.8273 13.6870 13.6870 13.6917 13.6917 13.7110 13.7110 k = 0.0000 0.0000 0.0000 ( 7583 PWs) bands (ev): -36.0428 -36.0428 1.1522 1.1522 3.4661 3.4661 3.4661 3.4661 3.7422 3.7422 3.7422 3.7422 3.7519 3.7519 5.1508 5.1508 5.1508 5.1508 5.4597 5.4597 5.8149 5.8149 5.8149 5.8149 12.3738 12.3738 12.8340 12.8340 12.8340 12.8340 13.6894 13.6894 13.6938 13.6938 13.6938 13.6938 k = 0.0000 0.0000 0.0000 ( 7583 PWs) bands (ev): -36.0428 -36.0428 1.1522 1.1522 3.4661 3.4661 3.4661 3.4661 3.7422 3.7422 3.7422 3.7422 3.7519 3.7519 5.1508 5.1508 5.1508 5.1508 5.4597 5.4597 5.8149 5.8149 5.8149 5.8149 12.3738 12.3738 12.8340 12.8340 12.8340 12.8340 13.6894 13.6894 13.6938 13.6938 13.6938 13.6938 k = 0.0114 0.0066 0.0046 ( 7577 PWs) bands (ev): -36.0428 -36.0428 1.1536 1.1536 3.4665 3.4665 3.4666 3.4666 3.7425 3.7425 3.7426 3.7426 3.7526 3.7526 5.1504 5.1504 5.1505 5.1505 5.4593 5.4593 5.8139 5.8139 5.8141 5.8141 12.3628 12.3628 12.8080 12.8080 12.8283 12.8283 13.6935 13.6935 13.6952 13.6952 13.7004 13.7004 k = 0.0227 0.0131 0.0093 ( 7541 PWs) bands (ev): -36.0427 -36.0427 1.1575 1.1575 3.4678 3.4678 3.4682 3.4682 3.7432 3.7432 3.7437 3.7437 3.7546 3.7546 5.1490 5.1490 5.1497 5.1497 5.4580 5.4580 5.8111 5.8111 5.8116 5.8116 12.3272 12.3272 12.7410 12.7410 12.8118 12.8118 13.6938 13.6938 13.7067 13.7067 13.7195 13.7195 k = 0.0341 0.0197 0.0139 ( 7523 PWs) bands (ev): -36.0427 -36.0427 1.1640 1.1640 3.4699 3.4699 3.4707 3.4707 3.7446 3.7446 3.7456 3.7456 3.7578 3.7578 5.1468 5.1468 5.1483 5.1483 5.4559 5.4559 5.8062 5.8062 5.8075 5.8075 12.2590 12.2590 12.6580 12.6580 12.7860 12.7860 13.6860 13.6860 13.7254 13.7254 13.7494 13.7494 k = 0.0455 0.0262 0.0186 ( 7511 PWs) bands (ev): -36.0427 -36.0427 1.1732 1.1732 3.4728 3.4728 3.4743 3.4743 3.7468 3.7468 3.7482 3.7482 3.7621 3.7621 5.1437 5.1437 5.1464 5.1464 5.4530 5.4530 5.7995 5.7995 5.8017 5.8017 12.1511 12.1511 12.5821 12.5821 12.7529 12.7529 13.6689 13.6689 13.7493 13.7493 13.7877 13.7877 k = 0.0568 0.0328 0.0232 ( 7511 PWs) bands (ev): -36.0427 -36.0427 1.1849 1.1849 3.4765 3.4765 3.4789 3.4789 3.7497 3.7497 3.7516 3.7516 3.7675 3.7675 5.1398 5.1398 5.1439 5.1439 5.4492 5.4492 5.7909 5.7909 5.7944 5.7944 12.0065 12.0065 12.5211 12.5211 12.7144 12.7144 13.6438 13.6438 13.7772 13.7772 13.8319 13.8319 k = 0.0682 0.0394 0.0278 ( 7511 PWs) bands (ev): -36.0427 -36.0427 1.1992 1.1992 3.4810 3.4810 3.4844 3.4844 3.7534 3.7534 3.7558 3.7558 3.7739 3.7739 5.1350 5.1350 5.1409 5.1409 5.4445 5.4445 5.7805 5.7805 5.7854 5.7854 11.8359 11.8359 12.4716 12.4716 12.6723 12.6723 13.6123 13.6123 13.8077 13.8077 13.8794 13.8794 k = 0.0795 0.0459 0.0325 ( 7523 PWs) bands (ev): -36.0427 -36.0427 1.2160 1.2160 3.4863 3.4863 3.4910 3.4910 3.7580 3.7580 3.7606 3.7606 3.7813 3.7813 5.1293 5.1293 5.1374 5.1374 5.4390 5.4390 5.7683 5.7683 5.7750 5.7750 11.6492 11.6492 12.4285 12.4285 12.6280 12.6280 13.5761 13.5761 13.8391 13.8391 13.9280 13.9280 k = 0.0909 0.0525 0.0371 ( 7523 PWs) bands (ev): -36.0427 -36.0427 1.2354 1.2354 3.4925 3.4925 3.4985 3.4985 3.7634 3.7634 3.7663 3.7663 3.7897 3.7897 5.1229 5.1229 5.1333 5.1333 5.4328 5.4328 5.7543 5.7543 5.7629 5.7629 11.4529 11.4529 12.3887 12.3887 12.5825 12.5825 13.5365 13.5365 13.8697 13.8697 13.9752 13.9752 k = 0.1023 0.0590 0.0418 ( 7523 PWs) bands (ev): -36.0427 -36.0427 1.2573 1.2573 3.4994 3.4994 3.5069 3.5069 3.7697 3.7697 3.7726 3.7726 3.7991 3.7991 5.1156 5.1156 5.1286 5.1286 5.4256 5.4256 5.7386 5.7386 5.7494 5.7494 11.2508 11.2508 12.3508 12.3508 12.5367 12.5367 13.4948 13.4948 13.8977 13.8977 14.0188 14.0188 k = 0.1136 0.0656 0.0464 ( 7541 PWs) bands (ev): -36.0427 -36.0427 1.2816 1.2816 3.5071 3.5071 3.5163 3.5163 3.7768 3.7768 3.7797 3.7797 3.8095 3.8095 5.1076 5.1076 5.1234 5.1234 5.4177 5.4177 5.7212 5.7212 5.7345 5.7345 11.0453 11.0453 12.3143 12.3143 12.4911 12.4911 13.4517 13.4517 13.9213 13.9213 14.0567 14.0567 k = 0.1250 0.0722 0.0510 ( 7541 PWs) bands (ev): -36.0427 -36.0427 1.3084 1.3084 3.5157 3.5157 3.5266 3.5266 3.7848 3.7848 3.7875 3.7875 3.8208 3.8208 5.0989 5.0989 5.1177 5.1177 5.4090 5.4090 5.7023 5.7023 5.7182 5.7182 10.8380 10.8380 12.2788 12.2788 12.4462 12.4462 13.4079 13.4079 13.9389 13.9389 14.0867 14.0867 k = 0.1364 0.0787 0.0557 ( 7546 PWs) bands (ev): -36.0427 -36.0427 1.3376 1.3376 3.5250 3.5250 3.5377 3.5377 3.7937 3.7937 3.7960 3.7960 3.8332 3.8332 5.0895 5.0895 5.1115 5.1115 5.3994 5.3994 5.6818 5.6818 5.7005 5.7005 10.6299 10.6299 12.2446 12.2446 12.4025 12.4025 13.3640 13.3640 13.9491 13.9491 14.1071 14.1071 k = 0.1477 0.0853 0.0603 ( 7537 PWs) bands (ev): -36.0427 -36.0427 1.3690 1.3690 3.5351 3.5351 3.5497 3.5497 3.8033 3.8033 3.8052 3.8052 3.8465 3.8465 5.0794 5.0794 5.1048 5.1048 5.3891 5.3891 5.6599 5.6599 5.6816 5.6816 10.4219 10.4219 12.2115 12.2115 12.3601 12.3601 13.3203 13.3203 13.9510 13.9510 14.1166 14.1166 k = 0.1591 0.0919 0.0649 ( 7540 PWs) bands (ev): -36.0427 -36.0427 1.4028 1.4028 3.5459 3.5459 3.5625 3.5625 3.8138 3.8138 3.8151 3.8151 3.8608 3.8608 5.0687 5.0687 5.0975 5.0975 5.3780 5.3780 5.6366 5.6366 5.6615 5.6615 10.2144 10.2144 12.1797 12.1797 12.3192 12.3192 13.2773 13.2773 13.9440 13.9440 14.1148 14.1148 k = 0.1705 0.0984 0.0696 ( 7546 PWs) bands (ev): -36.0427 -36.0427 1.4387 1.4387 3.5576 3.5576 3.5761 3.5761 3.8252 3.8252 3.8256 3.8256 3.8760 3.8760 5.0575 5.0575 5.0898 5.0898 5.3661 5.3661 5.6121 5.6121 5.6402 5.6402 10.0081 10.0081 12.1492 12.1492 12.2801 12.2801 13.2351 13.2351 13.9284 13.9284 14.1017 14.1017 k = 0.1818 0.1050 0.0742 ( 7534 PWs) bands (ev): -36.0427 -36.0427 1.4768 1.4768 3.5701 3.5701 3.5905 3.5905 3.8368 3.8368 3.8374 3.8374 3.8922 3.8922 5.0458 5.0458 5.0816 5.0816 5.3534 5.3534 5.5863 5.5863 5.6178 5.6178 9.8031 9.8031 12.1202 12.1202 12.2428 12.2428 13.1940 13.1940 13.9045 13.9045 14.0783 14.0783 k = 0.1932 0.1115 0.0789 ( 7534 PWs) bands (ev): -36.0427 -36.0427 1.5169 1.5169 3.5834 3.5834 3.6055 3.6055 3.8487 3.8487 3.8504 3.8504 3.9094 3.9094 5.0335 5.0335 5.0729 5.0729 5.3400 5.3400 5.5595 5.5595 5.5944 5.5944 9.5999 9.5999 12.0928 12.0928 12.2075 12.2075 13.1541 13.1541 13.8731 13.8731 14.0456 14.0456 k = 0.2045 0.1181 0.0835 ( 7537 PWs) bands (ev): -36.0427 -36.0427 1.5589 1.5589 3.5975 3.5975 3.6212 3.6212 3.8612 3.8612 3.8641 3.8641 3.9275 3.9275 5.0209 5.0209 5.0638 5.0638 5.3258 5.3258 5.5317 5.5317 5.5701 5.5701 9.3986 9.3986 12.0670 12.0670 12.1741 12.1741 13.1155 13.1155 13.8353 13.8353 14.0053 14.0053 k = 0.2159 0.1247 0.0881 ( 7531 PWs) bands (ev): -36.0427 -36.0427 1.6027 1.6027 3.6125 3.6125 3.6375 3.6375 3.8742 3.8742 3.8787 3.8787 3.9465 3.9465 5.0079 5.0079 5.0543 5.0543 5.3108 5.3108 5.5030 5.5030 5.5449 5.5449 9.1996 9.1996 12.0428 12.0428 12.1427 12.1427 13.0784 13.0784 13.7921 13.7921 13.9587 13.9587 k = 0.2273 0.1312 0.0928 ( 7519 PWs) bands (ev): -36.0426 -36.0426 1.6482 1.6482 3.6284 3.6284 3.6544 3.6544 3.8878 3.8878 3.8941 3.8941 3.9663 3.9663 4.9947 4.9947 5.0444 5.0444 5.2951 5.2951 5.4736 5.4736 5.5189 5.5189 9.0029 9.0029 12.0202 12.0202 12.1134 12.1134 13.0427 13.0427 13.7446 13.7446 13.9073 13.9073 k = 0.2386 0.1378 0.0974 ( 7507 PWs) bands (ev): -36.0426 -36.0426 1.6953 1.6953 3.6452 3.6452 3.6718 3.6718 3.9020 3.9020 3.9102 3.9102 3.9871 3.9871 4.9812 4.9812 5.0341 5.0341 5.2786 5.2786 5.4436 5.4436 5.4923 5.4923 8.8087 8.8087 11.9993 11.9993 12.0861 12.0861 13.0086 13.0086 13.6938 13.6938 13.8522 13.8522 k = 0.2500 0.1443 0.1021 ( 7507 PWs) bands (ev): -36.0426 -36.0426 1.7437 1.7437 3.6630 3.6630 3.6897 3.6897 3.9166 3.9166 3.9271 3.9271 4.0087 4.0087 4.9675 4.9675 5.0236 5.0236 5.2614 5.2614 5.4131 5.4131 5.4650 5.4650 8.6172 8.6172 11.9802 11.9802 12.0609 12.0609 12.9761 12.9761 13.6406 13.6406 13.7946 13.7946 k = 0.2614 0.1509 0.1067 ( 7498 PWs) bands (ev): -36.0426 -36.0426 1.7934 1.7934 3.6819 3.6819 3.7079 3.7079 3.9316 3.9316 3.9447 3.9447 4.0311 4.0311 4.9537 4.9537 5.0127 5.0127 5.2433 5.2433 5.3824 5.3824 5.4371 5.4371 8.4285 8.4285 11.9627 11.9627 12.0378 12.0378 12.9452 12.9452 13.5857 13.5857 13.7352 13.7352 k = 0.2727 0.1575 0.1113 ( 7486 PWs) bands (ev): -36.0426 -36.0426 1.8440 1.8440 3.7018 3.7018 3.7265 3.7265 3.9471 3.9471 3.9631 3.9631 4.0544 4.0544 4.9399 4.9399 5.0017 5.0017 5.2243 5.2243 5.3517 5.3517 5.4089 5.4089 8.2428 8.2428 11.9469 11.9469 12.0167 12.0167 12.9158 12.9158 13.5298 13.5298 13.6749 13.6749 k = 0.2841 0.1640 0.1160 ( 7474 PWs) bands (ev): -36.0426 -36.0426 1.8954 1.8954 3.7229 3.7229 3.7454 3.7454 3.9629 3.9629 3.9821 3.9821 4.0783 4.0783 4.9261 4.9261 4.9905 4.9905 5.2043 5.2043 5.3213 5.3213 5.3803 5.3803 8.0602 8.0602 11.9328 11.9328 11.9976 11.9976 12.8881 12.8881 13.4735 13.4735 13.6143 13.6143 k = 0.2955 0.1706 0.1206 ( 7480 PWs) bands (ev): -36.0426 -36.0426 1.9472 1.9472 3.7451 3.7451 3.7644 3.7644 3.9790 3.9790 4.0018 4.0018 4.1031 4.1031 4.9122 4.9122 4.9792 4.9792 5.1832 5.1832 5.2916 5.2916 5.3514 5.3514 7.8809 7.8809 11.9203 11.9203 11.9805 11.9805 12.8619 12.8619 13.4173 13.4173 13.5540 13.5540 k = 0.3068 0.1771 0.1253 ( 7477 PWs) bands (ev): -36.0426 -36.0426 1.9993 1.9993 3.7687 3.7687 3.7836 3.7836 3.9952 3.9952 4.0222 4.0222 4.1285 4.1285 4.8984 4.8984 4.9679 4.9679 5.1607 5.1607 5.2631 5.2631 5.3223 5.3223 7.7049 7.7049 11.9094 11.9094 11.9653 11.9653 12.8374 12.8374 13.3618 13.3618 13.4944 13.4944 k = 0.3182 0.1837 0.1299 ( 7483 PWs) bands (ev): -36.0426 -36.0426 2.0513 2.0513 3.7935 3.7935 3.8028 3.8028 4.0116 4.0116 4.0432 4.0432 4.1546 4.1546 4.8847 4.8847 4.9567 4.9567 5.1368 5.1368 5.2361 5.2361 5.2932 5.2932 7.5324 7.5324 11.9000 11.9000 11.9519 11.9519 12.8144 12.8144 13.3072 13.3072 13.4360 13.4360 k = 0.3295 0.1903 0.1345 ( 7495 PWs) bands (ev): -36.0426 -36.0426 2.1029 2.1029 3.8196 3.8196 3.8219 3.8219 4.0280 4.0280 4.0648 4.0648 4.1813 4.1813 4.8710 4.8710 4.9457 4.9457 5.1112 5.1112 5.2113 5.2113 5.2641 5.2641 7.3636 7.3636 11.8921 11.8921 11.9403 11.9403 12.7929 12.7929 13.2539 13.2539 13.3791 13.3791 k = 0.3409 0.1968 0.1392 ( 7495 PWs) bands (ev): -36.0426 -36.0426 2.1537 2.1537 3.8409 3.8409 3.8470 3.8470 4.0443 4.0443 4.0871 4.0871 4.2086 4.2086 4.8572 4.8572 4.9351 4.9351 5.0840 5.0840 5.1890 5.1890 5.2352 5.2352 7.1986 7.1986 11.8856 11.8856 11.9305 11.9305 12.7729 12.7729 13.2023 13.2023 13.3240 13.3240 k = 0.3523 0.2034 0.1438 ( 7489 PWs) bands (ev): -36.0426 -36.0426 2.2033 2.2033 3.8596 3.8596 3.8756 3.8756 4.0604 4.0604 4.1099 4.1099 4.2364 4.2364 4.8432 4.8432 4.9249 4.9249 5.0554 5.0554 5.1696 5.1696 5.2065 5.2065 7.0376 7.0376 11.8804 11.8804 11.9222 11.9222 12.7545 12.7545 13.1527 13.1527 13.2711 13.2711 k = 0.3636 0.2099 0.1485 ( 7489 PWs) bands (ev): -36.0425 -36.0425 2.2513 2.2513 3.8779 3.8779 3.9052 3.9052 4.0761 4.0761 4.1334 4.1334 4.2648 4.2648 4.8289 4.8289 4.9153 4.9153 5.0257 5.0257 5.1534 5.1534 5.1782 5.1782 6.8808 6.8808 11.8765 11.8765 11.9155 11.9155 12.7375 12.7375 13.1053 13.1053 13.2207 13.2207 k = 0.3750 0.2165 0.1531 ( 7498 PWs) bands (ev): -36.0425 -36.0425 2.2974 2.2974 3.8957 3.8957 3.9357 3.9357 4.0914 4.0914 4.1576 4.1576 4.2937 4.2937 4.8140 4.8140 4.9064 4.9064 4.9954 4.9954 5.1407 5.1407 5.1503 5.1503 6.7283 6.7283 11.8737 11.8737 11.9102 11.9102 12.7220 12.7220 13.0604 13.0604 13.1729 13.1729 k = 0.3864 0.2231 0.1577 ( 7504 PWs) bands (ev): -36.0425 -36.0425 2.3410 2.3410 3.9128 3.9128 3.9666 3.9666 4.1061 4.1061 4.1825 4.1825 4.3229 4.3229 4.7982 4.7982 4.8985 4.8985 4.9649 4.9649 5.1231 5.1231 5.1321 5.1321 6.5805 6.5805 11.8719 11.8719 11.9061 11.9061 12.7079 12.7079 13.0183 13.0183 13.1281 13.1281 k = 0.3977 0.2296 0.1624 ( 7504 PWs) bands (ev): -36.0425 -36.0425 2.3819 2.3819 3.9291 3.9291 3.9974 3.9974 4.1200 4.1200 4.2083 4.2083 4.3525 4.3525 4.7814 4.7814 4.8918 4.8918 4.9343 4.9343 5.0966 5.0966 5.1282 5.1282 6.4375 6.4375 11.8709 11.8709 11.9031 11.9031 12.6952 12.6952 12.9791 12.9791 13.0866 13.0866 k = 0.4091 0.2362 0.1670 ( 7510 PWs) bands (ev): -36.0425 -36.0425 2.4195 2.4195 3.9444 3.9444 4.0274 4.0274 4.1329 4.1329 4.2350 4.2350 4.3823 4.3823 4.7633 4.7633 4.8863 4.8863 4.9041 4.9041 5.0710 5.0710 5.1299 5.1299 6.2998 6.2998 11.8707 11.8707 11.9011 11.9011 12.6839 12.6839 12.9433 12.9433 13.0486 13.0486 k = 0.4205 0.2427 0.1716 ( 7510 PWs) bands (ev): -36.0425 -36.0425 2.4536 2.4536 3.9586 3.9586 4.0559 4.0559 4.1447 4.1447 4.2628 4.2628 4.4121 4.4121 4.7440 4.7440 4.8743 4.8743 4.8824 4.8824 5.0465 5.0465 5.1379 5.1379 6.1675 6.1675 11.8711 11.8711 11.8999 11.8999 12.6740 12.6740 12.9109 12.9109 13.0143 13.0143 k = 0.4318 0.2493 0.1763 ( 7507 PWs) bands (ev): -36.0425 -36.0425 2.4838 2.4838 3.9714 3.9714 4.0820 4.0820 4.1553 4.1553 4.2915 4.2915 4.4414 4.4414 4.7236 4.7236 4.8450 4.8450 4.8802 4.8802 5.0232 5.0232 5.1531 5.1531 6.0412 6.0412 11.8719 11.8719 11.8993 11.8993 12.6654 12.6654 12.8822 12.8822 12.9839 12.9839 k = 0.4432 0.2559 0.1809 ( 7513 PWs) bands (ev): -36.0425 -36.0425 2.5099 2.5099 3.9827 3.9827 4.1051 4.1051 4.1645 4.1645 4.3209 4.3209 4.4696 4.4696 4.7030 4.7030 4.8164 4.8164 4.8797 4.8797 5.0013 5.0013 5.1764 5.1764 5.9212 5.9212 11.8729 11.8729 11.8992 11.8992 12.6581 12.6581 12.8575 12.8575 12.9578 12.9578 k = 0.4545 0.2624 0.1856 ( 7513 PWs) bands (ev): -36.0425 -36.0425 2.5315 2.5315 3.9922 3.9922 4.1244 4.1244 4.1722 4.1722 4.3504 4.3504 4.4954 4.4954 4.6836 4.6836 4.7884 4.7884 4.8813 4.8813 4.9811 4.9811 5.2085 5.2085 5.8080 5.8080 11.8740 11.8740 11.8994 11.8994 12.6522 12.6522 12.8370 12.8370 12.9361 12.9361 k = 0.4659 0.2690 0.1902 ( 7501 PWs) bands (ev): -36.0425 -36.0425 2.5485 2.5485 3.9998 3.9998 4.1397 4.1397 4.1782 4.1782 4.3789 4.3789 4.5166 4.5166 4.6683 4.6683 4.7612 4.7612 4.8847 4.8847 4.9628 4.9628 5.2498 5.2498 5.7023 5.7023 11.8750 11.8750 11.8997 11.8997 12.6477 12.6477 12.8208 12.8208 12.9190 12.9190 k = 0.4773 0.2756 0.1948 ( 7501 PWs) bands (ev): -36.0425 -36.0425 2.5607 2.5607 4.0054 4.0054 4.1507 4.1507 4.1826 4.1826 4.4044 4.4044 4.5296 4.5296 4.6612 4.6612 4.7352 4.7352 4.8897 4.8897 4.9470 4.9470 5.3008 5.3008 5.6046 5.6046 11.8759 11.8759 11.9000 11.9000 12.6444 12.6444 12.8091 12.8091 12.9066 12.9066 k = 0.4886 0.2821 0.1995 ( 7498 PWs) bands (ev): -36.0425 -36.0425 2.5681 2.5681 4.0088 4.0088 4.1573 4.1573 4.1852 4.1852 4.4235 4.4235 4.5334 4.5334 4.6653 4.6653 4.7118 4.7118 4.8954 4.8954 4.9348 4.9348 5.3612 5.3612 5.5159 5.5159 11.8764 11.8764 11.9003 11.9003 12.6424 12.6424 12.8021 12.8021 12.8992 12.8992 k = 0.5000 0.2887 0.2041 ( 7498 PWs) bands (ev): -36.0425 -36.0425 2.5706 2.5706 4.0100 4.0100 4.1595 4.1595 4.1861 4.1861 4.4310 4.4310 4.5332 4.5332 4.6723 4.6723 4.6987 4.6987 4.8984 4.8984 4.9296 4.9296 5.4179 5.4179 5.4496 5.4496 11.8766 11.8766 11.9004 11.9004 12.6418 12.6418 12.7997 12.7997 12.8967 12.8967 k = 0.5000 0.2887 0.2041 ( 7498 PWs) bands (ev): -36.0425 -36.0425 2.5706 2.5706 4.0100 4.0100 4.1595 4.1595 4.1861 4.1861 4.4310 4.4310 4.5332 4.5332 4.6723 4.6723 4.6987 4.6987 4.8984 4.8984 4.9296 4.9296 5.4179 5.4179 5.4496 5.4496 11.8766 11.8766 11.9004 11.9004 12.6418 12.6418 12.7997 12.7997 12.8967 12.8967 k = 0.5040 0.2770 0.2107 ( 7498 PWs) bands (ev): -36.0425 -36.0425 2.5713 2.5713 4.0099 4.0099 4.1584 4.1584 4.1863 4.1863 4.4314 4.4314 4.5324 4.5324 4.6719 4.6719 4.6979 4.6979 4.8999 4.8999 4.9301 4.9301 5.4199 5.4199 5.4508 5.4508 11.8411 11.8411 11.8730 11.8730 12.6662 12.6662 12.8206 12.8206 12.9142 12.9142 k = 0.5081 0.2654 0.2173 ( 7497 PWs) bands (ev): -36.0425 -36.0425 2.5732 2.5732 4.0097 4.0097 4.1551 4.1551 4.1867 4.1867 4.4325 4.4325 4.5300 4.5300 4.6706 4.6706 4.6960 4.6960 4.9045 4.9045 4.9318 4.9318 5.4258 5.4258 5.4542 5.4542 11.7330 11.7330 11.8170 11.8170 12.7044 12.7044 12.8906 12.8906 12.9702 12.9702 k = 0.5121 0.2538 0.2239 ( 7507 PWs) bands (ev): -36.0425 -36.0425 2.5765 2.5765 4.0094 4.0094 4.1501 4.1501 4.1868 4.1868 4.4343 4.4343 4.5261 4.5261 4.6682 4.6682 4.6936 4.6936 4.9114 4.9114 4.9346 4.9346 5.4355 5.4355 5.4599 5.4599 11.5858 11.5858 11.7393 11.7393 12.7217 12.7217 12.9981 12.9981 13.0704 13.0704 k = 0.5161 0.2421 0.2305 ( 7505 PWs) bands (ev): -36.0425 -36.0425 2.5810 2.5810 4.0088 4.0088 4.1438 4.1438 4.1864 4.1864 4.4368 4.4368 4.5210 4.5210 4.6644 4.6644 4.6917 4.6917 4.9202 4.9202 4.9384 4.9384 5.4484 5.4484 5.4686 5.4686 11.4202 11.4202 11.6462 11.6462 12.7240 12.7240 13.1134 13.1134 13.2120 13.2120 k = 0.5202 0.2305 0.2370 ( 7501 PWs) bands (ev): -36.0425 -36.0425 2.5867 2.5867 4.0080 4.0080 4.1365 4.1365 4.1852 4.1852 4.4398 4.4398 4.5147 4.5147 4.6594 4.6594 4.6908 4.6908 4.9299 4.9299 4.9433 4.9433 5.4628 5.4628 5.4816 5.4816 11.2452 11.2452 11.5438 11.5438 12.7184 12.7184 13.2340 13.2340 13.3750 13.3750 k = 0.5242 0.2188 0.2436 ( 7499 PWs) bands (ev): -36.0425 -36.0425 2.5936 2.5936 4.0070 4.0070 4.1283 4.1283 4.1831 4.1831 4.4432 4.4432 4.5076 4.5076 4.6538 4.6538 4.6910 4.6910 4.9396 4.9396 4.9499 4.9499 5.4765 5.4765 5.5010 5.5010 11.0653 11.0653 11.4358 11.4358 12.7083 12.7083 13.3613 13.3613 13.5469 13.5469 k = 0.5282 0.2072 0.2502 ( 7502 PWs) bands (ev): -36.0425 -36.0425 2.6017 2.6017 4.0056 4.0056 4.1194 4.1194 4.1802 4.1802 4.4468 4.4468 4.5000 4.5000 4.6481 4.6481 4.6922 4.6922 4.9478 4.9478 4.9590 4.9590 5.4894 5.4894 5.5266 5.5266 10.8828 10.8828 11.3248 11.3248 12.6949 12.6949 13.4942 13.4942 13.7226 13.7226 k = 0.5323 0.1956 0.2568 ( 7504 PWs) bands (ev): -36.0425 -36.0425 2.6108 2.6108 4.0038 4.0038 4.1098 4.1098 4.1765 4.1765 4.4497 4.4497 4.4926 4.4926 4.6430 4.6430 4.6943 4.6943 4.9549 4.9549 4.9701 4.9701 5.5026 5.5026 5.5572 5.5572 10.6991 10.6991 11.2123 11.2123 12.6791 12.6791 13.6317 13.6317 13.8997 13.8997 k = 0.5363 0.1839 0.2634 ( 7508 PWs) bands (ev): -36.0425 -36.0425 2.6210 2.6210 4.0015 4.0015 4.0996 4.0996 4.1723 4.1723 4.4509 4.4509 4.4864 4.4864 4.6389 4.6389 4.6974 4.6974 4.9617 4.9617 4.9822 4.9822 5.5165 5.5165 5.5918 5.5918 10.5151 10.5151 11.0995 11.0995 12.6613 12.6613 13.7728 13.7728 14.0769 14.0769 k = 0.5403 0.1723 0.2700 ( 7506 PWs) bands (ev): -36.0425 -36.0425 2.6321 2.6321 3.9986 3.9986 4.0889 4.0889 4.1676 4.1676 4.4485 4.4485 4.4830 4.4830 4.6361 4.6361 4.7016 4.7016 4.9686 4.9686 4.9948 4.9948 5.5312 5.5312 5.6303 5.6303 10.3315 10.3315 10.9870 10.9870 12.6420 12.6420 13.9168 13.9168 14.2536 14.2536 k = 0.5444 0.1606 0.2766 ( 7512 PWs) bands (ev): -36.0425 -36.0425 2.6440 2.6440 3.9950 3.9950 4.0778 4.0778 4.1628 4.1628 4.4419 4.4419 4.4830 4.4830 4.6350 4.6350 4.7070 4.7070 4.9758 4.9758 5.0075 5.0075 5.5466 5.5466 5.6721 5.6721 10.1486 10.1486 10.8754 10.8754 12.6213 12.6213 14.0632 14.0632 14.4292 14.4292 k = 0.5484 0.1490 0.2831 ( 7512 PWs) bands (ev): -36.0425 -36.0425 2.6567 2.6567 3.9908 3.9908 4.0664 4.0664 4.1579 4.1579 4.4323 4.4323 4.4849 4.4849 4.6356 4.6356 4.7135 4.7135 4.9834 4.9834 5.0203 5.0203 5.5628 5.5628 5.7170 5.7170 9.9668 9.9668 10.7651 10.7651 12.5996 12.5996 14.2115 14.2115 14.6035 14.6035 k = 0.5524 0.1374 0.2897 ( 7510 PWs) bands (ev): -36.0425 -36.0425 2.6700 2.6700 3.9857 3.9857 4.0547 4.0547 4.1532 4.1532 4.4209 4.4209 4.4872 4.4872 4.6382 4.6382 4.7213 4.7213 4.9913 4.9913 5.0333 5.0333 5.5799 5.5799 5.7648 5.7648 9.7865 9.7865 10.6564 10.6564 12.5771 12.5771 14.3614 14.3614 14.7762 14.7762 k = 0.5565 0.1257 0.2963 ( 7518 PWs) bands (ev): -36.0425 -36.0425 2.6838 2.6838 3.9799 3.9799 4.0428 4.0428 4.1487 4.1487 4.4086 4.4086 4.4894 4.4894 4.6429 4.6429 4.7303 4.7303 4.9996 4.9996 5.0462 5.0462 5.5978 5.5978 5.8153 5.8153 9.6080 9.6080 10.5495 10.5495 12.5539 12.5539 14.5126 14.5126 14.9474 14.9474 k = 0.5605 0.1141 0.3029 ( 7515 PWs) bands (ev): -36.0425 -36.0425 2.6980 2.6980 3.9733 3.9733 4.0310 4.0310 4.1446 4.1446 4.3957 4.3957 4.4909 4.4909 4.6494 4.6494 4.7405 4.7405 5.0082 5.0082 5.0592 5.0592 5.6166 5.6166 5.8681 5.8681 9.4314 9.4314 10.4446 10.4446 12.5303 12.5303 14.6648 14.6648 15.1170 15.1170 k = 0.5645 0.1024 0.3095 ( 7514 PWs) bands (ev): -36.0425 -36.0425 2.7125 2.7125 3.9658 3.9658 4.0191 4.0191 4.1409 4.1409 4.3826 4.3826 4.4918 4.4918 4.6577 4.6577 4.7518 4.7518 5.0172 5.0172 5.0723 5.0723 5.6364 5.6364 5.9232 5.9232 9.2569 9.2569 10.3420 10.3420 12.5064 12.5064 14.8178 14.8178 15.2848 15.2848 k = 0.5685 0.0908 0.3161 ( 7507 PWs) bands (ev): -36.0425 -36.0425 2.7271 2.7271 3.9575 3.9575 4.0076 4.0076 4.1375 4.1375 4.3695 4.3695 4.4922 4.4922 4.6675 4.6675 4.7641 4.7641 5.0265 5.0265 5.0853 5.0853 5.6573 5.6573 5.9803 5.9803 9.0849 9.0849 10.2419 10.2419 12.4822 12.4822 14.9712 14.9712 15.4508 15.4508 k = 0.5726 0.0792 0.3226 ( 7509 PWs) bands (ev): -36.0425 -36.0425 2.7418 2.7418 3.9482 3.9482 3.9964 3.9964 4.1344 4.1344 4.3566 4.3566 4.4921 4.4921 4.6785 4.6785 4.7770 4.7770 5.0361 5.0361 5.0985 5.0985 5.6794 5.6794 6.0393 6.0393 8.9156 8.9156 10.1442 10.1442 12.4581 12.4581 15.1246 15.1246 15.6142 15.6142 k = 0.5766 0.0675 0.3292 ( 7511 PWs) bands (ev): -36.0425 -36.0425 2.7562 2.7562 3.9380 3.9380 3.9860 3.9860 4.1315 4.1315 4.3442 4.3442 4.4919 4.4919 4.6903 4.6903 4.7905 4.7905 5.0459 5.0459 5.1117 5.1117 5.7030 5.7030 6.1000 6.1000 8.7492 8.7492 10.0493 10.0493 12.4339 12.4339 15.2778 15.2778 15.7729 15.7729 k = 0.5806 0.0559 0.3358 ( 7505 PWs) bands (ev): -36.0425 -36.0425 2.7703 2.7703 3.9265 3.9265 3.9764 3.9764 4.1286 4.1286 4.3325 4.3325 4.4918 4.4918 4.7026 4.7026 4.8042 4.8042 5.0560 5.0560 5.1251 5.1251 5.7280 5.7280 6.1623 6.1623 8.5859 8.5859 9.9573 9.9573 12.4099 12.4099 15.4303 15.4303 15.9162 15.9162 k = 0.5847 0.0442 0.3424 ( 7499 PWs) bands (ev): -36.0425 -36.0425 2.7840 2.7840 3.9139 3.9139 3.9680 3.9680 4.1258 4.1258 4.3216 4.3216 4.4918 4.4918 4.7150 4.7150 4.8180 4.8180 5.0662 5.0662 5.1386 5.1386 5.7548 5.7548 6.2260 6.2260 8.4261 8.4261 9.8682 9.8682 12.3860 12.3860 15.5813 15.5813 15.9747 15.9747 k = 0.5887 0.0326 0.3490 ( 7495 PWs) bands (ev): -36.0425 -36.0425 2.7971 2.7971 3.8999 3.8999 3.9609 3.9609 4.1228 4.1228 4.3119 4.3119 4.4922 4.4922 4.7273 4.7273 4.8315 4.8315 5.0767 5.0767 5.1524 5.1524 5.7834 5.7834 6.2908 6.2908 8.2703 8.2703 9.7822 9.7822 12.3623 12.3623 15.7298 15.7298 15.8895 15.8895 k = 0.5927 0.0210 0.3556 ( 7503 PWs) bands (ev): -36.0425 -36.0425 2.8093 2.8093 3.8847 3.8847 3.9551 3.9551 4.1196 4.1196 4.3034 4.3034 4.4932 4.4932 4.7390 4.7390 4.8445 4.8445 5.0874 5.0874 5.1664 5.1664 5.8139 5.8139 6.3565 6.3565 8.1189 8.1189 9.6995 9.6995 12.3389 12.3389 15.7642 15.7642 15.8793 15.8793 k = 0.5968 0.0093 0.3622 ( 7489 PWs) bands (ev): -36.0425 -36.0425 2.8207 2.8207 3.8684 3.8684 3.9506 3.9506 4.1160 4.1160 4.2963 4.2963 4.4947 4.4947 4.7498 4.7498 4.8567 4.8567 5.0983 5.0983 5.1809 5.1809 5.8463 5.8463 6.4227 6.4227 7.9726 7.9726 9.6202 9.6202 12.3158 12.3158 15.6377 15.6377 16.0205 16.0205 k = 0.6008-0.0023 0.3687 ( 7489 PWs) bands (ev): -36.0425 -36.0425 2.8309 2.8309 3.8510 3.8510 3.9475 3.9475 4.1121 4.1121 4.2907 4.2907 4.4969 4.4969 4.7595 4.7595 4.8680 4.8680 5.1093 5.1093 5.1958 5.1958 5.8806 5.8806 6.4889 6.4889 7.8323 7.8323 9.5444 9.5444 12.2930 12.2930 15.5102 15.5102 16.1575 16.1575 k = 0.6048-0.0140 0.3753 ( 7492 PWs) bands (ev): -36.0425 -36.0425 2.8400 2.8400 3.8327 3.8327 3.9457 3.9457 4.1076 4.1076 4.2868 4.2868 4.4999 4.4999 4.7678 4.7678 4.8779 4.8779 5.1204 5.1204 5.2114 5.2114 5.9166 5.9166 6.5542 6.5542 7.6995 7.6995 9.4723 9.4723 12.2704 12.2704 15.3843 15.3843 16.2876 16.2876 k = 0.6089-0.0256 0.3819 ( 7487 PWs) bands (ev): -36.0425 -36.0425 2.8476 2.8476 3.8136 3.8136 3.9453 3.9453 4.1026 4.1026 4.2845 4.2845 4.5036 4.5036 4.7746 4.7746 4.8864 4.8864 5.1316 5.1316 5.2277 5.2277 5.9536 5.9536 6.6172 6.6172 7.5764 7.5764 9.4039 9.4039 12.2481 12.2481 15.2609 15.2609 16.4086 16.4086 k = 0.6129-0.0372 0.3885 ( 7499 PWs) bands (ev): -36.0425 -36.0425 2.8538 2.8538 3.7938 3.7938 3.9462 3.9462 4.0972 4.0972 4.2839 4.2839 4.5082 4.5082 4.7796 4.7796 4.8931 4.8931 5.1428 5.1428 5.2448 5.2448 5.9909 5.9909 6.6755 6.6755 7.4664 7.4664 9.3394 9.3394 12.2260 12.2260 15.1404 15.1404 16.5184 16.5184 k = 0.6169-0.0489 0.3951 ( 7489 PWs) bands (ev): -36.0425 -36.0425 2.8584 2.8584 3.7734 3.7734 3.9484 3.9484 4.0912 4.0912 4.2848 4.2848 4.5135 4.5135 4.7828 4.7828 4.8979 4.8979 5.1539 5.1539 5.2629 5.2629 6.0270 6.0270 6.7252 6.7252 7.3753 7.3753 9.2790 9.2790 12.2042 12.2042 15.0232 15.0232 16.6146 16.6146 k = 0.6210-0.0605 0.4017 ( 7489 PWs) bands (ev): -36.0425 -36.0425 2.8612 2.8612 3.7526 3.7526 3.9519 3.9519 4.0847 4.0847 4.2873 4.2873 4.5195 4.5195 4.7843 4.7843 4.9006 4.9006 5.1649 5.1649 5.2819 5.2819 6.0594 6.0594 6.7606 6.7606 7.3113 7.3113 9.2227 9.2227 12.1824 12.1824 14.9096 14.9096 16.6958 16.6958 k = 0.6250-0.0722 0.4082 ( 7486 PWs) bands (ev): -36.0425 -36.0425 2.8621 2.8621 3.7314 3.7314 3.9568 3.9568 4.0779 4.0779 4.2912 4.2912 4.5262 4.5262 4.7839 4.7839 4.9011 4.9011 5.1756 5.1756 5.3019 5.3019 6.0845 6.0845 6.7770 6.7770 7.2830 7.2830 9.1707 9.1707 12.1607 12.1607 14.7997 14.7997 16.7612 16.7612 k = 0.6250-0.0722 0.4082 ( 7486 PWs) bands (ev): -36.0425 -36.0425 2.8621 2.8621 3.7314 3.7314 3.9568 3.9568 4.0779 4.0779 4.2912 4.2912 4.5262 4.5262 4.7839 4.7839 4.9011 4.9011 5.1756 5.1756 5.3019 5.3019 6.0845 6.0845 6.7770 6.7770 7.2830 7.2830 9.1707 9.1707 12.1607 12.1607 14.7997 14.7997 16.7612 16.7612 k = 0.6181-0.0682 0.4196 ( 7489 PWs) bands (ev): -36.0425 -36.0425 2.8624 2.8624 3.7318 3.7318 3.9565 3.9565 4.0780 4.0780 4.2906 4.2906 4.5278 4.5278 4.7835 4.7835 4.9012 4.9012 5.1752 5.1752 5.2994 5.2994 6.0865 6.0865 6.7798 6.7798 7.2831 7.2831 9.1596 9.1596 12.1745 12.1745 14.7996 14.7996 16.7521 16.7521 k = 0.6111-0.0642 0.4309 ( 7502 PWs) bands (ev): -36.0425 -36.0425 2.8634 2.8634 3.7330 3.7330 3.9557 3.9557 4.0785 4.0785 4.2891 4.2891 4.5324 4.5324 4.7825 4.7825 4.9014 4.9014 5.1739 5.1739 5.2921 5.2921 6.0925 6.0925 6.7880 6.7880 7.2836 7.2836 9.1268 9.1268 12.2153 12.2153 14.7992 14.7992 16.7256 16.7256 k = 0.6042-0.0601 0.4423 ( 7500 PWs) bands (ev): -36.0425 -36.0425 2.8650 2.8650 3.7349 3.7349 3.9543 3.9543 4.0790 4.0790 4.2873 4.2873 4.5395 4.5395 4.7809 4.7809 4.9017 4.9017 5.1716 5.1716 5.2808 5.2808 6.1021 6.1021 6.8015 6.8015 7.2845 7.2845 9.0741 9.0741 12.2813 12.2813 14.7986 14.7986 16.6838 16.6838 k = 0.5972-0.0561 0.4536 ( 7501 PWs) bands (ev): -36.0425 -36.0425 2.8672 2.8672 3.7376 3.7376 3.9523 3.9523 4.0794 4.0794 4.2860 4.2860 4.5486 4.5486 4.7788 4.7788 4.9018 4.9018 5.1679 5.1679 5.2664 5.2664 6.1149 6.1149 6.8204 6.8204 7.2857 7.2857 9.0040 9.0040 12.3701 12.3701 14.7976 14.7976 16.6297 16.6297 k = 0.5903-0.0521 0.4649 ( 7499 PWs) bands (ev): -36.0425 -36.0425 2.8700 2.8700 3.7411 3.7411 3.9498 3.9498 4.0791 4.0791 4.2861 4.2861 4.5591 4.5591 4.7762 4.7762 4.9014 4.9014 5.1626 5.1626 5.2503 5.2503 6.1303 6.1303 6.8443 6.8443 7.2873 7.2873 8.9195 8.9195 12.4787 12.4787 14.7963 14.7963 16.5661 16.5661 k = 0.5833-0.0481 0.4763 ( 7499 PWs) bands (ev): -36.0425 -36.0425 2.8733 2.8733 3.7453 3.7453 3.9467 3.9467 4.0778 4.0778 4.2885 4.2885 4.5703 4.5703 4.7734 4.7734 4.8999 4.8999 5.1550 5.1550 5.2343 5.2343 6.1478 6.1478 6.8730 6.8730 7.2893 7.2893 8.8234 8.8234 12.6043 12.6043 14.7944 14.7944 16.4958 16.4958 k = 0.5764-0.0441 0.4876 ( 7498 PWs) bands (ev): -36.0425 -36.0425 2.8770 2.8770 3.7503 3.7503 3.9429 3.9429 4.0754 4.0754 4.2939 4.2939 4.5816 4.5816 4.7703 4.7703 4.8968 4.8968 5.1449 5.1449 5.2199 5.2199 6.1669 6.1669 6.9063 6.9063 7.2918 7.2918 8.7184 8.7184 12.7443 12.7443 14.7919 14.7919 16.4209 16.4209 k = 0.5694-0.0401 0.4990 ( 7497 PWs) bands (ev): -36.0425 -36.0425 2.8810 2.8810 3.7560 3.7560 3.9385 3.9385 4.0718 4.0718 4.3026 4.3026 4.5924 4.5924 4.7672 4.7672 4.8916 4.8916 5.1325 5.1325 5.2082 5.2082 6.1874 6.1874 6.9438 6.9438 7.2948 7.2948 8.6069 8.6069 12.8965 12.8965 14.7886 14.7886 16.3401 16.3401 k = 0.5625-0.0361 0.5103 ( 7485 PWs) bands (ev): -36.0424 -36.0424 2.8853 2.8853 3.7623 3.7623 3.9334 3.9334 4.0672 4.0672 4.3149 4.3149 4.6021 4.6021 4.7640 4.7640 4.8837 4.8837 5.1191 5.1191 5.1989 5.1989 6.2088 6.2088 6.9852 6.9852 7.2984 7.2984 8.4909 8.4909 13.0588 13.0588 14.7843 14.7843 16.2090 16.2090 k = 0.5556-0.0321 0.5217 ( 7493 PWs) bands (ev): -36.0425 -36.0425 2.8897 2.8897 3.7694 3.7694 3.9276 3.9276 4.0618 4.0618 4.3305 4.3305 4.6101 4.6101 4.7610 4.7610 4.8727 4.8727 5.1067 5.1067 5.1916 5.1916 6.2309 6.2309 7.0299 7.0299 7.3026 7.3026 8.3725 8.3725 13.2295 13.2295 14.7787 14.7787 16.0429 16.0429 k = 0.5486-0.0281 0.5330 ( 7498 PWs) bands (ev): -36.0425 -36.0425 2.8941 2.8941 3.7771 3.7771 3.9210 3.9210 4.0561 4.0561 4.3492 4.3492 4.6157 4.6157 4.7582 4.7582 4.8588 4.8588 5.0964 5.0964 5.1855 5.1855 6.2534 6.2534 7.0776 7.0776 7.3075 7.3075 8.2532 8.2532 13.4071 13.4071 14.7715 14.7715 15.8761 15.8761 k = 0.5417-0.0241 0.5443 ( 7507 PWs) bands (ev): -36.0425 -36.0425 2.8985 2.8985 3.7854 3.7854 3.9137 3.9137 4.0505 4.0505 4.3707 4.3707 4.6181 4.6181 4.7558 4.7558 4.8430 4.8430 5.0889 5.0889 5.1802 5.1802 6.2758 6.2758 7.1277 7.1277 7.3133 7.3133 8.1347 8.1347 13.5903 13.5903 14.7624 14.7624 15.7109 15.7109 k = 0.5347-0.0200 0.5557 ( 7505 PWs) bands (ev): -36.0425 -36.0425 2.9025 2.9025 3.7944 3.7944 3.9056 3.9056 4.0452 4.0452 4.3945 4.3945 4.6164 4.6164 4.7538 4.7538 4.8265 4.8265 5.0841 5.0841 5.1753 5.1753 6.2979 6.2979 7.1795 7.1795 7.3200 7.3200 8.0187 8.0187 13.7779 13.7779 14.7511 14.7511 15.5477 15.5477 k = 0.5278-0.0160 0.5670 ( 7501 PWs) bands (ev): -36.0425 -36.0425 2.9062 2.9062 3.8039 3.8039 3.8968 3.8968 4.0406 4.0406 4.4203 4.4203 4.6096 4.6096 4.7524 4.7524 4.8110 4.8110 5.0815 5.0815 5.1710 5.1710 6.3189 6.3189 7.2319 7.2319 7.3279 7.3279 7.9074 7.9074 13.9683 13.9683 14.7372 14.7372 15.3869 15.3869 k = 0.5208-0.0120 0.5784 ( 7499 PWs) bands (ev): -36.0425 -36.0425 2.9094 2.9094 3.8138 3.8138 3.8874 3.8874 4.0369 4.0369 4.4475 4.4475 4.5972 4.5972 4.7517 4.7517 4.7980 4.7980 5.0805 5.0805 5.1673 5.1673 6.3380 6.3380 7.2827 7.2827 7.3375 7.3375 7.8037 7.8037 14.1596 14.1596 14.7209 14.7209 15.2287 15.2287 k = 0.5139-0.0080 0.5897 ( 7494 PWs) bands (ev): -36.0425 -36.0425 2.9118 2.9118 3.8240 3.8240 3.8777 3.8777 4.0341 4.0341 4.4755 4.4755 4.5794 4.5794 4.7516 4.7516 4.7883 4.7883 5.0803 5.0803 5.1642 5.1642 6.3539 6.3539 7.3255 7.3255 7.3518 7.3518 7.7129 7.7129 14.3482 14.3482 14.7033 14.7033 15.0734 15.0734 k = 0.5069-0.0040 0.6010 ( 7498 PWs) bands (ev): -36.0425 -36.0425 2.9134 2.9134 3.8334 3.8334 3.8685 3.8685 4.0325 4.0325 4.5035 4.5035 4.5571 4.5571 4.7522 4.7522 4.7822 4.7822 5.0806 5.0806 5.1622 5.1622 6.3651 6.3651 7.3476 7.3476 7.3748 7.3748 7.6458 7.6458 14.5202 14.5202 14.6950 14.6950 14.9222 14.9222 k = 0.5000-0.0000 0.6124 ( 7520 PWs) bands (ev): -36.0425 -36.0425 2.9139 2.9139 3.8384 3.8384 3.8636 3.8636 4.0319 4.0319 4.5278 4.5278 4.5347 4.5347 4.7525 4.7525 4.7801 4.7801 5.0807 5.0807 5.1615 5.1615 6.3693 6.3693 7.3559 7.3559 7.3837 7.3837 7.6206 7.6206 14.5938 14.5938 14.7548 14.7548 14.7939 14.7939 k = 0.5000-0.0000 0.6124 ( 7520 PWs) bands (ev): -36.0425 -36.0425 2.9139 2.9139 3.8384 3.8384 3.8636 3.8636 4.0319 4.0319 4.5278 4.5278 4.5347 4.5347 4.7525 4.7525 4.7801 4.7801 5.0807 5.0807 5.1615 5.1615 6.3693 6.3693 7.3559 7.3559 7.3837 7.3837 7.6206 7.6206 14.5938 14.5938 14.7548 14.7548 14.7939 14.7939 k = 0.5000 0.0080 0.6010 ( 7508 PWs) bands (ev): -36.0425 -36.0425 2.9133 2.9133 3.8388 3.8388 3.8641 3.8641 4.0322 4.0322 4.5256 4.5256 4.5364 4.5364 4.7520 4.7520 4.7798 4.7798 5.0805 5.0805 5.1611 5.1611 6.3636 6.3636 7.3297 7.3297 7.3824 7.3824 7.6602 7.6602 14.5492 14.5492 14.7571 14.7571 14.8342 14.8342 k = 0.5000 0.0160 0.5897 ( 7496 PWs) bands (ev): -36.0425 -36.0425 2.9113 2.9113 3.8403 3.8403 3.8656 3.8656 4.0328 4.0328 4.5214 4.5214 4.5392 4.5392 4.7506 4.7506 4.7790 4.7790 5.0798 5.0798 5.1601 5.1601 6.3471 6.3471 7.2546 7.2546 7.4080 7.4080 7.7452 7.7452 14.4655 14.4655 14.7463 14.7463 14.9232 14.9232 k = 0.5000 0.0241 0.5784 ( 7502 PWs) bands (ev): -36.0425 -36.0425 2.9081 2.9081 3.8426 3.8426 3.8681 3.8681 4.0340 4.0340 4.5164 4.5164 4.5418 4.5418 4.7482 4.7482 4.7776 4.7776 5.0786 5.0786 5.1584 5.1584 6.3214 6.3214 7.1666 7.1666 7.4524 7.4524 7.8459 7.8459 14.3746 14.3746 14.7260 14.7260 15.0258 15.0258 k = 0.5000 0.0321 0.5670 ( 7500 PWs) bands (ev): -36.0425 -36.0425 2.9036 2.9036 3.8459 3.8459 3.8715 3.8715 4.0356 4.0356 4.5108 4.5108 4.5440 4.5440 4.7449 4.7449 4.7757 4.7757 5.0770 5.0770 5.1560 5.1560 6.2888 6.2888 7.0761 7.0761 7.5118 7.5118 7.9538 7.9538 14.2833 14.2833 14.6988 14.6988 15.1341 15.1341 k = 0.5000 0.0401 0.5557 ( 7496 PWs) bands (ev): -36.0425 -36.0425 2.8979 2.8979 3.8501 3.8501 3.8759 3.8759 4.0376 4.0376 4.5049 4.5049 4.5458 4.5458 4.7407 4.7407 4.7734 4.7734 5.0750 5.0750 5.1530 5.1530 6.2514 6.2514 6.9857 6.9857 7.5835 7.5835 8.0661 8.0661 14.1932 14.1932 14.6659 14.6659 15.2460 15.2460 k = 0.5000 0.0481 0.5443 ( 7504 PWs) bands (ev): -36.0425 -36.0425 2.8910 2.8910 3.8551 3.8551 3.8811 3.8811 4.0401 4.0401 4.4986 4.4986 4.5471 4.5471 4.7357 4.7357 4.7706 4.7706 5.0725 5.0725 5.1494 5.1494 6.2110 6.2110 6.8968 6.8968 7.6657 7.6657 8.1818 8.1818 14.1050 14.1050 14.6287 14.6287 15.3608 15.3608 k = 0.5000 0.0561 0.5330 ( 7502 PWs) bands (ev): -36.0425 -36.0425 2.8829 2.8829 3.8609 3.8609 3.8872 3.8872 4.0431 4.0431 4.4922 4.4922 4.5479 4.5479 4.7300 4.7300 4.7674 4.7674 5.0696 5.0696 5.1451 5.1451 6.1689 6.1689 6.8097 6.8097 7.7568 7.7568 8.3003 8.3003 14.0191 14.0191 14.5881 14.5881 15.4778 15.4778 k = 0.5000 0.0642 0.5217 ( 7504 PWs) bands (ev): -36.0425 -36.0425 2.8738 2.8738 3.8675 3.8675 3.8941 3.8941 4.0465 4.0465 4.4856 4.4856 4.5483 4.5483 4.7236 4.7236 4.7638 4.7638 5.0664 5.0664 5.1403 5.1403 6.1262 6.1262 6.7247 6.7247 7.8555 7.8555 8.4215 8.4215 13.9355 13.9355 14.5449 14.5449 15.5966 15.5966 k = 0.5000 0.0722 0.5103 ( 7502 PWs) bands (ev): -36.0425 -36.0425 2.8637 2.8637 3.8748 3.8748 3.9017 3.9017 4.0504 4.0504 4.4789 4.4789 4.5481 4.5481 4.7166 4.7166 4.7600 4.7600 5.0629 5.0629 5.1350 5.1350 6.0836 6.0836 6.6420 6.6420 7.9609 7.9609 8.5450 8.5450 13.8545 13.8545 14.4997 14.4997 15.7168 15.7168 k = 0.5000 0.0802 0.4990 ( 7498 PWs) bands (ev): -36.0425 -36.0425 2.8526 2.8526 3.8828 3.8828 3.9099 3.9099 4.0547 4.0547 4.4724 4.4724 4.5474 4.5474 4.7093 4.7093 4.7559 4.7559 5.0590 5.0590 5.1291 5.1291 6.0416 6.0416 6.5615 6.5615 8.0723 8.0723 8.6707 8.6707 13.7761 13.7761 14.4530 14.4530 15.8377 15.8377 k = 0.5000 0.0882 0.4876 ( 7498 PWs) bands (ev): -36.0425 -36.0425 2.8407 2.8407 3.8913 3.8913 3.9188 3.9188 4.0595 4.0595 4.4661 4.4661 4.5461 4.5461 4.7015 4.7015 4.7516 4.7516 5.0548 5.0548 5.1228 5.1228 6.0006 6.0006 6.4835 6.4835 8.1891 8.1891 8.7985 8.7985 13.7004 13.7004 14.4050 14.4050 15.9581 15.9581 k = 0.5000 0.0962 0.4763 ( 7498 PWs) bands (ev): -36.0425 -36.0425 2.8281 2.8281 3.9002 3.9002 3.9282 3.9282 4.0647 4.0647 4.4601 4.4601 4.5444 4.5444 4.6936 4.6936 4.7472 4.7472 5.0503 5.0503 5.1161 5.1161 5.9607 5.9607 6.4079 6.4079 8.3109 8.3109 8.9282 8.9282 13.6273 13.6273 14.3560 14.3560 16.0760 16.0760 k = 0.5000 0.1042 0.4649 ( 7512 PWs) bands (ev): -36.0425 -36.0425 2.8148 2.8148 3.9095 3.9095 3.9380 3.9380 4.0703 4.0703 4.4546 4.4546 4.5421 4.5421 4.6856 4.6856 4.7427 4.7427 5.0456 5.0456 5.1089 5.1089 5.9222 5.9222 6.3347 6.3347 8.4374 8.4374 9.0598 9.0598 13.5569 13.5569 14.3061 14.3061 16.1872 16.1872 k = 0.5000 0.1123 0.4536 ( 7516 PWs) bands (ev): -36.0425 -36.0425 2.8009 2.8009 3.9189 3.9189 3.9484 3.9484 4.0764 4.0764 4.4498 4.4498 4.5392 4.5392 4.6777 4.6777 4.7382 4.7382 5.0407 5.0407 5.1014 5.1014 5.8850 5.8850 6.2639 6.2639 8.5681 8.5681 9.1932 9.1932 13.4893 13.4893 14.2553 14.2553 16.2831 16.2831 k = 0.5000 0.1203 0.4423 ( 7510 PWs) bands (ev): -36.0425 -36.0425 2.7865 2.7865 3.9283 3.9283 3.9591 3.9591 4.0829 4.0829 4.4457 4.4457 4.5358 4.5358 4.6700 4.6700 4.7337 4.7337 5.0356 5.0356 5.0935 5.0935 5.8493 5.8493 6.1956 6.1956 8.7029 8.7029 9.3281 9.3281 13.4245 13.4245 14.2036 14.2036 16.3440 16.3440 k = 0.5000 0.1283 0.4309 ( 7508 PWs) bands (ev): -36.0425 -36.0425 2.7719 2.7719 3.9375 3.9375 3.9703 3.9703 4.0898 4.0898 4.4424 4.4424 4.5318 4.5318 4.6627 4.6627 4.7293 4.7293 5.0302 5.0302 5.0852 5.0852 5.8149 5.8149 6.1298 6.1298 8.8416 8.8416 9.4645 9.4645 13.3625 13.3625 14.1510 14.1510 16.3353 16.3353 k = 0.5000 0.1363 0.4196 ( 7508 PWs) bands (ev): -36.0425 -36.0425 2.7570 2.7570 3.9465 3.9465 3.9818 3.9818 4.0970 4.0970 4.4401 4.4401 4.5272 4.5272 4.6560 4.6560 4.7250 4.7250 5.0247 5.0247 5.0767 5.0767 5.7820 5.7820 6.0664 6.0664 8.9840 8.9840 9.6022 9.6022 13.3033 13.3033 14.0972 14.0972 16.2390 16.2390 k = 0.5000 0.1443 0.4082 ( 7498 PWs) bands (ev): -36.0425 -36.0425 2.7419 2.7419 3.9550 3.9550 3.9936 3.9936 4.1046 4.1046 4.4389 4.4389 4.5221 4.5221 4.6499 4.6499 4.7207 4.7207 5.0190 5.0190 5.0679 5.0679 5.7504 5.7504 6.0056 6.0056 9.1298 9.1298 9.7411 9.7411 13.2470 13.2470 14.0421 14.0421 16.0816 16.0816 k = 0.5000 0.1524 0.3969 ( 7510 PWs) bands (ev): -36.0425 -36.0425 2.7269 2.7269 3.9629 3.9629 4.0057 4.0057 4.1124 4.1124 4.4387 4.4387 4.5166 4.5166 4.6447 4.6447 4.7167 4.7167 5.0132 5.0132 5.0587 5.0587 5.7203 5.7203 5.9472 5.9472 9.2790 9.2790 9.8811 9.8811 13.1935 13.1935 13.9855 13.9855 15.8945 15.8945 k = 0.5000 0.1604 0.3856 ( 7504 PWs) bands (ev): -36.0425 -36.0425 2.7120 2.7120 3.9701 3.9701 4.0180 4.0180 4.1203 4.1203 4.4397 4.4397 4.5106 4.5106 4.6404 4.6404 4.7128 4.7128 5.0073 5.0073 5.0494 5.0494 5.6915 5.6915 5.8914 5.8914 9.4314 9.4314 10.0218 10.0218 13.1429 13.1429 13.9272 13.9272 15.6935 15.6935 k = 0.5000 0.1684 0.3742 ( 7504 PWs) bands (ev): -36.0425 -36.0425 2.6974 2.6974 3.9767 3.9767 4.0303 4.0303 4.1283 4.1283 4.4419 4.4419 4.5045 4.5045 4.6370 4.6370 4.7092 4.7092 5.0012 5.0012 5.0397 5.0397 5.6641 5.6641 5.8383 5.8383 9.5869 9.5869 10.1631 10.1631 13.0953 13.0953 13.8669 13.8669 15.4861 15.4861 k = 0.5000 0.1764 0.3629 ( 7502 PWs) bands (ev): -36.0425 -36.0425 2.6831 2.6831 3.9826 3.9826 4.0426 4.0426 4.1362 4.1362 4.4450 4.4450 4.4983 4.4983 4.6347 4.6347 4.7058 4.7058 4.9950 4.9950 5.0298 5.0298 5.6381 5.6381 5.7878 5.7878 9.7452 9.7452 10.3049 10.3049 13.0505 13.0505 13.8044 13.8044 15.2757 15.2757 k = 0.5000 0.1844 0.3515 ( 7504 PWs) bands (ev): -36.0425 -36.0425 2.6692 2.6692 3.9877 3.9877 4.0547 4.0547 4.1440 4.1440 4.4488 4.4488 4.4923 4.4923 4.6336 4.6336 4.7026 4.7026 4.9888 4.9888 5.0197 5.0197 5.6134 5.6134 5.7400 5.7400 9.9063 9.9063 10.4467 10.4467 13.0087 13.0087 13.7393 13.7393 15.0640 15.0640 k = 0.5000 0.1925 0.3402 ( 7512 PWs) bands (ev): -36.0425 -36.0425 2.6559 2.6559 3.9922 3.9922 4.0666 4.0666 4.1515 4.1515 4.4530 4.4530 4.4871 4.4871 4.6335 4.6335 4.6997 4.6997 4.9824 4.9824 5.0092 5.0092 5.5903 5.5903 5.6951 5.6951 10.0700 10.0700 10.5882 10.5882 12.9698 12.9698 13.6716 13.6716 14.8523 14.8523 k = 0.5000 0.2005 0.3289 ( 7508 PWs) bands (ev): -36.0425 -36.0425 2.6433 2.6433 3.9960 3.9960 4.0782 4.0782 4.1585 4.1585 4.4564 4.4564 4.4836 4.4836 4.6346 4.6346 4.6971 4.6971 4.9760 4.9760 4.9986 4.9986 5.5685 5.5685 5.6532 5.6532 10.2360 10.2360 10.7292 10.7292 12.9339 12.9339 13.6010 13.6010 14.6413 14.6413 k = 0.5000 0.2085 0.3175 ( 7504 PWs) bands (ev): -36.0425 -36.0425 2.6315 2.6315 3.9992 3.9992 4.0894 4.0894 4.1650 4.1650 4.4574 4.4574 4.4836 4.4836 4.6368 4.6368 4.6949 4.6949 4.9696 4.9696 4.9877 4.9877 5.5483 5.5483 5.6144 5.6144 10.4042 10.4042 10.8691 10.8691 12.9008 12.9008 13.5274 13.5274 14.4317 14.4317 k = 0.5000 0.2165 0.3062 ( 7504 PWs) bands (ev): -36.0425 -36.0425 2.6205 2.6205 4.0018 4.0018 4.1001 4.1001 4.1708 4.1708 4.4553 4.4553 4.4875 4.4875 4.6400 4.6400 4.6930 4.6930 4.9631 4.9631 4.9768 4.9768 5.5296 5.5296 5.5789 5.5789 10.5743 10.5743 11.0073 11.0073 12.8707 12.8707 13.4508 13.4508 14.2240 14.2240 k = 0.5000 0.2245 0.2948 ( 7496 PWs) bands (ev): -36.0425 -36.0425 2.6104 2.6104 4.0040 4.0040 4.1102 4.1102 4.1758 4.1758 4.4516 4.4516 4.4937 4.4937 4.6442 4.6442 4.6915 4.6915 4.9565 4.9565 4.9660 4.9660 5.5123 5.5123 5.5469 5.5469 10.7459 10.7459 11.1431 11.1431 12.8433 12.8433 13.3715 13.3715 14.0188 14.0188 k = 0.5000 0.2325 0.2835 ( 7506 PWs) bands (ev): -36.0425 -36.0425 2.6014 2.6014 4.0057 4.0057 4.1197 4.1197 4.1799 4.1799 4.4475 4.4475 4.5008 4.5008 4.6491 4.6491 4.6906 4.6906 4.9492 4.9492 4.9561 4.9561 5.4963 5.4963 5.5188 5.5188 10.9185 10.9185 11.2756 11.2756 12.8186 12.8186 13.2899 13.2899 13.8170 13.8170 k = 0.5000 0.2406 0.2722 ( 7504 PWs) bands (ev): -36.0425 -36.0425 2.5934 2.5934 4.0071 4.0071 4.1286 4.1286 4.1830 4.1830 4.4434 4.4434 4.5081 4.5081 4.6545 4.6545 4.6901 4.6901 4.9400 4.9400 4.9485 4.9485 5.4808 5.4808 5.4958 5.4958 11.0912 11.0912 11.4035 11.4035 12.7964 12.7964 13.2069 13.2069 13.6197 13.6197 k = 0.5000 0.2486 0.2608 ( 7504 PWs) bands (ev): -36.0425 -36.0425 2.5865 2.5865 4.0081 4.0081 4.1367 4.1367 4.1852 4.1852 4.4398 4.4398 4.5150 4.5150 4.6598 4.6598 4.6905 4.6905 4.9298 4.9298 4.9428 4.9428 5.4644 5.4644 5.4792 5.4792 11.2629 11.2629 11.5248 11.5248 12.7761 12.7761 13.1236 13.1236 13.4291 13.4291 k = 0.5000 0.2566 0.2495 ( 7504 PWs) bands (ev): -36.0425 -36.0425 2.5808 2.5808 4.0088 4.0088 4.1440 4.1440 4.1864 4.1864 4.4367 4.4367 4.5211 4.5211 4.6646 4.6646 4.6916 4.6916 4.9200 4.9200 4.9382 4.9382 5.4485 5.4485 5.4679 5.4679 11.4311 11.4311 11.6370 11.6370 12.7566 12.7566 13.0418 13.0418 13.2492 13.2492 k = 0.5000 0.2646 0.2381 ( 7506 PWs) bands (ev): -36.0425 -36.0425 2.5764 2.5764 4.0094 4.0094 4.1502 4.1502 4.1868 4.1868 4.4343 4.4343 4.5262 4.5262 4.6683 4.6683 4.6937 4.6937 4.9113 4.9113 4.9345 4.9345 5.4354 5.4354 5.4598 5.4598 11.5916 11.5916 11.7362 11.7362 12.7355 12.7355 12.9622 12.9622 13.0898 13.0898 k = 0.5000 0.2726 0.2268 ( 7498 PWs) bands (ev): -36.0425 -36.0425 2.5732 2.5732 4.0097 4.0097 4.1551 4.1551 4.1867 4.1867 4.4325 4.4325 4.5300 4.5300 4.6707 4.6707 4.6960 4.6960 4.9044 4.9044 4.9318 4.9318 5.4257 5.4257 5.4541 5.4541 11.7354 11.7354 11.8167 11.8167 12.7070 12.7070 12.8829 12.8829 12.9733 12.9733 k = 0.5000 0.2807 0.2155 ( 7498 PWs) bands (ev): -36.0425 -36.0425 2.5712 2.5712 4.0099 4.0099 4.1584 4.1584 4.1863 4.1863 4.4314 4.4314 4.5324 4.5324 4.6719 4.6719 4.6979 4.6979 4.8999 4.8999 4.9301 4.9301 5.4199 5.4199 5.4508 5.4508 11.8416 11.8416 11.8732 11.8732 12.6661 12.6661 12.8202 12.8202 12.9141 12.9141 k = 0.5000 0.2887 0.2041 ( 7498 PWs) bands (ev): -36.0425 -36.0425 2.5706 2.5706 4.0100 4.0100 4.1595 4.1595 4.1861 4.1861 4.4310 4.4310 4.5332 4.5332 4.6723 4.6723 4.6987 4.6987 4.8984 4.8984 4.9296 4.9296 5.4179 5.4179 5.4496 5.4496 11.8766 11.8766 11.9004 11.9004 12.6418 12.6418 12.7997 12.7997 12.8967 12.8967 k = 0.5000 0.2887 0.2041 ( 7498 PWs) bands (ev): -36.0425 -36.0425 2.5706 2.5706 4.0100 4.0100 4.1595 4.1595 4.1861 4.1861 4.4310 4.4310 4.5332 4.5332 4.6723 4.6723 4.6987 4.6987 4.8984 4.8984 4.9296 4.9296 5.4179 5.4179 5.4496 5.4496 11.8766 11.8766 11.9004 11.9004 12.6418 12.6418 12.7997 12.7997 12.8967 12.8967 k = 0.4960 0.2863 0.2173 ( 7498 PWs) bands (ev): -36.0425 -36.0425 2.5713 2.5713 4.0099 4.0099 4.1584 4.1584 4.1863 4.1863 4.4314 4.4314 4.5324 4.5324 4.6719 4.6719 4.6979 4.6979 4.8999 4.8999 4.9301 4.9301 5.4199 5.4199 5.4508 5.4508 11.8411 11.8411 11.8730 11.8730 12.6662 12.6662 12.8206 12.8206 12.9142 12.9142 k = 0.4919 0.2840 0.2305 ( 7497 PWs) bands (ev): -36.0425 -36.0425 2.5732 2.5732 4.0097 4.0097 4.1551 4.1551 4.1867 4.1867 4.4325 4.4325 4.5300 4.5300 4.6706 4.6706 4.6960 4.6960 4.9045 4.9045 4.9318 4.9318 5.4258 5.4258 5.4542 5.4542 11.7330 11.7330 11.8170 11.8170 12.7044 12.7044 12.8906 12.8906 12.9702 12.9702 k = 0.4879 0.2817 0.2436 ( 7507 PWs) bands (ev): -36.0425 -36.0425 2.5765 2.5765 4.0094 4.0094 4.1501 4.1501 4.1868 4.1868 4.4343 4.4343 4.5261 4.5261 4.6682 4.6682 4.6936 4.6936 4.9114 4.9114 4.9346 4.9346 5.4355 5.4355 5.4599 5.4599 11.5858 11.5858 11.7393 11.7393 12.7217 12.7217 12.9981 12.9981 13.0704 13.0704 k = 0.4839 0.2794 0.2568 ( 7505 PWs) bands (ev): -36.0425 -36.0425 2.5810 2.5810 4.0088 4.0088 4.1438 4.1438 4.1864 4.1864 4.4368 4.4368 4.5210 4.5210 4.6644 4.6644 4.6917 4.6917 4.9202 4.9202 4.9384 4.9384 5.4484 5.4484 5.4686 5.4686 11.4202 11.4202 11.6462 11.6462 12.7240 12.7240 13.1134 13.1134 13.2120 13.2120 k = 0.4798 0.2770 0.2700 ( 7501 PWs) bands (ev): -36.0425 -36.0425 2.5867 2.5867 4.0080 4.0080 4.1365 4.1365 4.1852 4.1852 4.4398 4.4398 4.5147 4.5147 4.6594 4.6594 4.6908 4.6908 4.9299 4.9299 4.9433 4.9433 5.4628 5.4628 5.4816 5.4816 11.2452 11.2452 11.5438 11.5438 12.7184 12.7184 13.2340 13.2340 13.3750 13.3750 k = 0.4758 0.2747 0.2831 ( 7499 PWs) bands (ev): -36.0425 -36.0425 2.5936 2.5936 4.0070 4.0070 4.1283 4.1283 4.1831 4.1831 4.4432 4.4432 4.5076 4.5076 4.6538 4.6538 4.6910 4.6910 4.9396 4.9396 4.9499 4.9499 5.4765 5.4765 5.5010 5.5010 11.0653 11.0653 11.4358 11.4358 12.7083 12.7083 13.3613 13.3613 13.5469 13.5469 k = 0.4718 0.2724 0.2963 ( 7502 PWs) bands (ev): -36.0425 -36.0425 2.6017 2.6017 4.0056 4.0056 4.1194 4.1194 4.1802 4.1802 4.4468 4.4468 4.5000 4.5000 4.6481 4.6481 4.6922 4.6922 4.9478 4.9478 4.9590 4.9590 5.4894 5.4894 5.5266 5.5266 10.8828 10.8828 11.3248 11.3248 12.6949 12.6949 13.4942 13.4942 13.7226 13.7226 k = 0.4677 0.2701 0.3095 ( 7504 PWs) bands (ev): -36.0425 -36.0425 2.6108 2.6108 4.0038 4.0038 4.1098 4.1098 4.1765 4.1765 4.4497 4.4497 4.4926 4.4926 4.6430 4.6430 4.6943 4.6943 4.9549 4.9549 4.9701 4.9701 5.5026 5.5026 5.5572 5.5572 10.6991 10.6991 11.2123 11.2123 12.6791 12.6791 13.6317 13.6317 13.8997 13.8997 k = 0.4637 0.2677 0.3226 ( 7508 PWs) bands (ev): -36.0425 -36.0425 2.6210 2.6210 4.0015 4.0015 4.0996 4.0996 4.1723 4.1723 4.4509 4.4509 4.4864 4.4864 4.6389 4.6389 4.6974 4.6974 4.9617 4.9617 4.9822 4.9822 5.5165 5.5165 5.5918 5.5918 10.5151 10.5151 11.0995 11.0995 12.6613 12.6613 13.7728 13.7728 14.0769 14.0769 k = 0.4597 0.2654 0.3358 ( 7506 PWs) bands (ev): -36.0425 -36.0425 2.6321 2.6321 3.9986 3.9986 4.0889 4.0889 4.1676 4.1676 4.4485 4.4485 4.4830 4.4830 4.6361 4.6361 4.7016 4.7016 4.9686 4.9686 4.9948 4.9948 5.5312 5.5312 5.6303 5.6303 10.3315 10.3315 10.9870 10.9870 12.6420 12.6420 13.9168 13.9168 14.2536 14.2536 k = 0.4556 0.2631 0.3490 ( 7512 PWs) bands (ev): -36.0425 -36.0425 2.6440 2.6440 3.9950 3.9950 4.0778 4.0778 4.1628 4.1628 4.4419 4.4419 4.4830 4.4830 4.6350 4.6350 4.7070 4.7070 4.9758 4.9758 5.0075 5.0075 5.5466 5.5466 5.6721 5.6721 10.1486 10.1486 10.8754 10.8754 12.6213 12.6213 14.0632 14.0632 14.4292 14.4292 k = 0.4516 0.2607 0.3622 ( 7512 PWs) bands (ev): -36.0425 -36.0425 2.6567 2.6567 3.9908 3.9908 4.0664 4.0664 4.1579 4.1579 4.4323 4.4323 4.4849 4.4849 4.6356 4.6356 4.7135 4.7135 4.9834 4.9834 5.0203 5.0203 5.5628 5.5628 5.7170 5.7170 9.9668 9.9668 10.7651 10.7651 12.5996 12.5996 14.2115 14.2115 14.6035 14.6035 k = 0.4476 0.2584 0.3753 ( 7510 PWs) bands (ev): -36.0425 -36.0425 2.6700 2.6700 3.9857 3.9857 4.0547 4.0547 4.1532 4.1532 4.4209 4.4209 4.4872 4.4872 4.6382 4.6382 4.7213 4.7213 4.9913 4.9913 5.0333 5.0333 5.5799 5.5799 5.7648 5.7648 9.7865 9.7865 10.6564 10.6564 12.5771 12.5771 14.3614 14.3614 14.7762 14.7762 k = 0.4435 0.2561 0.3885 ( 7518 PWs) bands (ev): -36.0425 -36.0425 2.6838 2.6838 3.9799 3.9799 4.0428 4.0428 4.1487 4.1487 4.4086 4.4086 4.4894 4.4894 4.6429 4.6429 4.7303 4.7303 4.9996 4.9996 5.0462 5.0462 5.5978 5.5978 5.8153 5.8153 9.6080 9.6080 10.5495 10.5495 12.5539 12.5539 14.5126 14.5126 14.9474 14.9474 k = 0.4395 0.2538 0.4017 ( 7515 PWs) bands (ev): -36.0425 -36.0425 2.6980 2.6980 3.9733 3.9733 4.0310 4.0310 4.1446 4.1446 4.3957 4.3957 4.4909 4.4909 4.6494 4.6494 4.7405 4.7405 5.0082 5.0082 5.0592 5.0592 5.6166 5.6166 5.8681 5.8681 9.4314 9.4314 10.4446 10.4446 12.5303 12.5303 14.6648 14.6648 15.1170 15.1170 k = 0.4355 0.2514 0.4148 ( 7514 PWs) bands (ev): -36.0425 -36.0425 2.7125 2.7125 3.9658 3.9658 4.0191 4.0191 4.1409 4.1409 4.3826 4.3826 4.4918 4.4918 4.6577 4.6577 4.7518 4.7518 5.0172 5.0172 5.0723 5.0723 5.6364 5.6364 5.9232 5.9232 9.2569 9.2569 10.3420 10.3420 12.5064 12.5064 14.8178 14.8178 15.2848 15.2848 k = 0.4315 0.2491 0.4280 ( 7507 PWs) bands (ev): -36.0425 -36.0425 2.7271 2.7271 3.9575 3.9575 4.0076 4.0076 4.1375 4.1375 4.3695 4.3695 4.4922 4.4922 4.6675 4.6675 4.7641 4.7641 5.0265 5.0265 5.0853 5.0853 5.6573 5.6573 5.9803 5.9803 9.0849 9.0849 10.2419 10.2419 12.4822 12.4822 14.9712 14.9712 15.4508 15.4508 k = 0.4274 0.2468 0.4412 ( 7509 PWs) bands (ev): -36.0425 -36.0425 2.7418 2.7418 3.9482 3.9482 3.9964 3.9964 4.1344 4.1344 4.3566 4.3566 4.4921 4.4921 4.6785 4.6785 4.7770 4.7770 5.0361 5.0361 5.0985 5.0985 5.6794 5.6794 6.0393 6.0393 8.9156 8.9156 10.1442 10.1442 12.4581 12.4581 15.1246 15.1246 15.6142 15.6142 k = 0.4234 0.2444 0.4543 ( 7511 PWs) bands (ev): -36.0425 -36.0425 2.7562 2.7562 3.9380 3.9380 3.9860 3.9860 4.1315 4.1315 4.3442 4.3442 4.4919 4.4919 4.6903 4.6903 4.7905 4.7905 5.0459 5.0459 5.1117 5.1117 5.7030 5.7030 6.1000 6.1000 8.7492 8.7492 10.0493 10.0493 12.4339 12.4339 15.2778 15.2778 15.7729 15.7729 k = 0.4194 0.2421 0.4675 ( 7505 PWs) bands (ev): -36.0425 -36.0425 2.7703 2.7703 3.9265 3.9265 3.9764 3.9764 4.1286 4.1286 4.3325 4.3325 4.4918 4.4918 4.7026 4.7026 4.8042 4.8042 5.0560 5.0560 5.1251 5.1251 5.7280 5.7280 6.1623 6.1623 8.5859 8.5859 9.9573 9.9573 12.4099 12.4099 15.4303 15.4303 15.9162 15.9162 k = 0.4153 0.2398 0.4807 ( 7499 PWs) bands (ev): -36.0425 -36.0425 2.7840 2.7840 3.9139 3.9139 3.9680 3.9680 4.1258 4.1258 4.3216 4.3216 4.4918 4.4918 4.7150 4.7150 4.8180 4.8180 5.0662 5.0662 5.1386 5.1386 5.7548 5.7548 6.2260 6.2260 8.4261 8.4261 9.8682 9.8682 12.3860 12.3860 15.5813 15.5813 15.9747 15.9747 k = 0.4113 0.2375 0.4938 ( 7495 PWs) bands (ev): -36.0425 -36.0425 2.7971 2.7971 3.8999 3.8999 3.9609 3.9609 4.1228 4.1228 4.3119 4.3119 4.4922 4.4922 4.7273 4.7273 4.8315 4.8315 5.0767 5.0767 5.1524 5.1524 5.7834 5.7834 6.2908 6.2908 8.2703 8.2703 9.7822 9.7822 12.3623 12.3623 15.7298 15.7298 15.8895 15.8895 k = 0.4073 0.2351 0.5070 ( 7503 PWs) bands (ev): -36.0425 -36.0425 2.8093 2.8093 3.8847 3.8847 3.9551 3.9551 4.1196 4.1196 4.3034 4.3034 4.4932 4.4932 4.7390 4.7390 4.8445 4.8445 5.0874 5.0874 5.1664 5.1664 5.8139 5.8139 6.3565 6.3565 8.1189 8.1189 9.6995 9.6995 12.3389 12.3389 15.7642 15.7642 15.8793 15.8793 k = 0.4032 0.2328 0.5202 ( 7489 PWs) bands (ev): -36.0425 -36.0425 2.8207 2.8207 3.8684 3.8684 3.9506 3.9506 4.1160 4.1160 4.2963 4.2963 4.4947 4.4947 4.7498 4.7498 4.8567 4.8567 5.0983 5.0983 5.1809 5.1809 5.8463 5.8463 6.4227 6.4227 7.9726 7.9726 9.6202 9.6202 12.3158 12.3158 15.6377 15.6377 16.0205 16.0205 k = 0.3992 0.2305 0.5334 ( 7489 PWs) bands (ev): -36.0425 -36.0425 2.8309 2.8309 3.8510 3.8510 3.9475 3.9475 4.1121 4.1121 4.2907 4.2907 4.4969 4.4969 4.7595 4.7595 4.8680 4.8680 5.1093 5.1093 5.1958 5.1958 5.8806 5.8806 6.4889 6.4889 7.8323 7.8323 9.5444 9.5444 12.2930 12.2930 15.5102 15.5102 16.1575 16.1575 k = 0.3952 0.2281 0.5465 ( 7492 PWs) bands (ev): -36.0425 -36.0425 2.8400 2.8400 3.8327 3.8327 3.9457 3.9457 4.1076 4.1076 4.2868 4.2868 4.4999 4.4999 4.7678 4.7678 4.8779 4.8779 5.1204 5.1204 5.2114 5.2114 5.9166 5.9166 6.5542 6.5542 7.6995 7.6995 9.4723 9.4723 12.2704 12.2704 15.3843 15.3843 16.2876 16.2876 k = 0.3911 0.2258 0.5597 ( 7487 PWs) bands (ev): -36.0425 -36.0425 2.8476 2.8476 3.8136 3.8136 3.9453 3.9453 4.1026 4.1026 4.2845 4.2845 4.5036 4.5036 4.7746 4.7746 4.8864 4.8864 5.1316 5.1316 5.2277 5.2277 5.9536 5.9536 6.6172 6.6172 7.5764 7.5764 9.4039 9.4039 12.2481 12.2481 15.2609 15.2609 16.4086 16.4086 k = 0.3871 0.2235 0.5729 ( 7499 PWs) bands (ev): -36.0425 -36.0425 2.8538 2.8538 3.7938 3.7938 3.9462 3.9462 4.0972 4.0972 4.2839 4.2839 4.5082 4.5082 4.7796 4.7796 4.8931 4.8931 5.1428 5.1428 5.2448 5.2448 5.9909 5.9909 6.6755 6.6755 7.4664 7.4664 9.3394 9.3394 12.2260 12.2260 15.1404 15.1404 16.5184 16.5184 k = 0.3831 0.2212 0.5860 ( 7489 PWs) bands (ev): -36.0425 -36.0425 2.8584 2.8584 3.7734 3.7734 3.9484 3.9484 4.0912 4.0912 4.2848 4.2848 4.5135 4.5135 4.7828 4.7828 4.8979 4.8979 5.1539 5.1539 5.2629 5.2629 6.0270 6.0270 6.7252 6.7252 7.3753 7.3753 9.2790 9.2790 12.2042 12.2042 15.0232 15.0232 16.6146 16.6146 k = 0.3790 0.2188 0.5992 ( 7489 PWs) bands (ev): -36.0425 -36.0425 2.8612 2.8612 3.7526 3.7526 3.9519 3.9519 4.0847 4.0847 4.2873 4.2873 4.5195 4.5195 4.7843 4.7843 4.9006 4.9006 5.1649 5.1649 5.2819 5.2819 6.0594 6.0594 6.7606 6.7606 7.3113 7.3113 9.2227 9.2227 12.1824 12.1824 14.9096 14.9096 16.6958 16.6958 k = 0.3750 0.2165 0.6124 ( 7486 PWs) bands (ev): -36.0425 -36.0425 2.8621 2.8621 3.7314 3.7314 3.9568 3.9568 4.0779 4.0779 4.2912 4.2912 4.5262 4.5262 4.7839 4.7839 4.9011 4.9011 5.1756 5.1756 5.3019 5.3019 6.0845 6.0845 6.7770 6.7770 7.2830 7.2830 9.1707 9.1707 12.1607 12.1607 14.7997 14.7997 16.7612 16.7612 k = 0.6250-0.0722 0.4082 ( 7486 PWs) bands (ev): -36.0425 -36.0425 2.8621 2.8621 3.7314 3.7314 3.9568 3.9568 4.0779 4.0779 4.2912 4.2912 4.5262 4.5262 4.7839 4.7839 4.9011 4.9011 5.1756 5.1756 5.3019 5.3019 6.0845 6.0845 6.7770 6.7770 7.2830 7.2830 9.1707 9.1707 12.1607 12.1607 14.7997 14.7997 16.7612 16.7612 k = 0.6181-0.0842 0.4082 ( 7496 PWs) bands (ev): -36.0425 -36.0425 2.8613 2.8613 3.6951 3.6951 3.9661 3.9661 4.0656 4.0656 4.3002 4.3002 4.5385 4.5385 4.7817 4.7817 4.8995 4.8995 5.1935 5.1935 5.3377 5.3377 6.1057 6.1057 6.8046 6.8046 7.2681 7.2681 9.0862 9.0862 12.1214 12.1214 14.6179 14.6179 16.8617 16.8617 k = 0.6111-0.0962 0.4082 ( 7508 PWs) bands (ev): -36.0425 -36.0425 2.8592 2.8592 3.6594 3.6594 3.9752 3.9752 4.0533 4.0533 4.3115 4.3115 4.5510 4.5510 4.7796 4.7796 4.8973 4.8973 5.2105 5.2105 5.3745 5.3745 6.1021 6.1021 6.8614 6.8614 7.2548 7.2548 9.0043 9.0043 12.0775 12.0775 14.4449 14.4449 16.9649 16.9649 k = 0.6042-0.1083 0.4082 ( 7508 PWs) bands (ev): -36.0425 -36.0425 2.8561 2.8561 3.6248 3.6248 3.9840 3.9840 4.0412 4.0412 4.3247 4.3247 4.5637 4.5637 4.7776 4.7776 4.8946 4.8946 5.2265 5.2265 5.4115 5.4115 6.0795 6.0795 6.9411 6.9411 7.2429 7.2429 8.9254 8.9254 12.0283 12.0283 14.2817 14.2817 17.0705 17.0705 k = 0.5972-0.1203 0.4082 ( 7504 PWs) bands (ev): -36.0425 -36.0425 2.8523 2.8523 3.5915 3.5915 3.9923 3.9923 4.0295 4.0295 4.3394 4.3394 4.5765 4.5765 4.7756 4.7756 4.8916 4.8916 5.2417 5.2417 5.4483 5.4483 6.0449 6.0449 7.0365 7.0365 7.2323 7.2323 8.8495 8.8495 11.9733 11.9733 14.1294 14.1294 17.1786 17.1786 k = 0.5903-0.1323 0.4082 ( 7504 PWs) bands (ev): -36.0425 -36.0425 2.8478 2.8478 3.5597 3.5597 4.0001 4.0001 4.0182 4.0182 4.3553 4.3553 4.5893 4.5893 4.7738 4.7738 4.8883 4.8883 5.2559 5.2559 5.4843 5.4843 6.0037 6.0037 7.1414 7.1414 7.2236 7.2236 8.7770 8.7770 11.9119 11.9119 13.9889 13.9889 17.2891 17.2891 k = 0.5833-0.1443 0.4082 ( 7488 PWs) bands (ev): -36.0424 -36.0424 2.8429 2.8429 3.5298 3.5298 4.0074 4.0074 4.0075 4.0075 4.3722 4.3722 4.6021 4.6021 4.7721 4.7721 4.8850 4.8850 5.2692 5.2692 5.5188 5.5188 5.9596 5.9596 7.2109 7.2109 7.2574 7.2574 8.7080 8.7080 11.8440 11.8440 13.8610 13.8610 17.4018 17.4018 k = 0.5764-0.1564 0.4082 ( 7496 PWs) bands (ev): -36.0425 -36.0425 2.8378 2.8378 3.5017 3.5017 3.9974 3.9974 4.0142 4.0142 4.3896 4.3896 4.6150 4.6150 4.7705 4.7705 4.8815 4.8815 5.2816 5.2816 5.5508 5.5508 5.9155 5.9155 7.2054 7.2054 7.3703 7.3703 8.6430 8.6430 11.7696 11.7696 13.7462 13.7462 17.5166 17.5166 k = 0.5694-0.1684 0.4082 ( 7492 PWs) bands (ev): -36.0424 -36.0424 2.8326 2.8326 3.4758 3.4758 3.9880 3.9880 4.0203 4.0203 4.4072 4.4072 4.6280 4.6280 4.7691 4.7691 4.8780 4.8780 5.2931 5.2931 5.5791 5.5791 5.8738 5.8738 7.1991 7.1991 7.4857 7.4857 8.5823 8.5823 11.6895 11.6895 13.6448 13.6448 17.6332 17.6332 k = 0.5625-0.1804 0.4082 ( 7496 PWs) bands (ev): -36.0424 -36.0424 2.8275 2.8275 3.4520 3.4520 3.9794 3.9794 4.0259 4.0259 4.4246 4.4246 4.6410 4.6410 4.7678 4.7678 4.8744 4.8744 5.3036 5.3036 5.6016 5.6016 5.8375 5.8375 7.1935 7.1935 7.6002 7.6002 8.5262 8.5262 11.6048 11.6048 13.5564 13.5564 17.7512 17.7512 k = 0.5556-0.1925 0.4082 ( 7482 PWs) bands (ev): -36.0424 -36.0424 2.8226 2.8226 3.4304 3.4304 3.9716 3.9716 4.0308 4.0308 4.4415 4.4415 4.6541 4.6541 4.7666 4.7666 4.8707 4.8707 5.3133 5.3133 5.6150 5.6150 5.8101 5.8101 7.1886 7.1886 7.7115 7.7115 8.4753 8.4753 11.5171 11.5171 13.4807 13.4807 17.8701 17.8701 k = 0.5486-0.2045 0.4082 ( 7500 PWs) bands (ev): -36.0425 -36.0425 2.8180 2.8180 3.4113 3.4113 3.9647 3.9647 4.0351 4.0351 4.4572 4.4572 4.6672 4.6672 4.7656 4.7656 4.8669 4.8669 5.3220 5.3220 5.6158 5.6158 5.7956 5.7956 7.1844 7.1844 7.8176 7.8176 8.4302 8.4302 11.4289 11.4289 13.4168 13.4168 17.9891 17.9891 k = 0.5417-0.2165 0.4082 ( 7500 PWs) bands (ev): -36.0425 -36.0425 2.8139 2.8139 3.3945 3.3945 3.9587 3.9587 4.0389 4.0389 4.4716 4.4716 4.6802 4.6802 4.7647 4.7647 4.8631 4.8631 5.3299 5.3299 5.6043 5.6043 5.7940 5.7940 7.1808 7.1808 7.9158 7.9158 8.3915 8.3915 11.3426 11.3426 13.3639 13.3639 18.1072 18.1072 k = 0.5347-0.2285 0.4082 ( 7488 PWs) bands (ev): -36.0424 -36.0424 2.8102 2.8102 3.3803 3.3803 3.9535 3.9535 4.0420 4.0420 4.4842 4.4842 4.6929 4.6929 4.7639 4.7639 4.8592 4.8592 5.3369 5.3369 5.5854 5.5854 5.8007 5.8007 7.1779 7.1779 8.0030 8.0030 8.3607 8.3607 11.2613 11.2613 13.3211 13.3211 18.2226 18.2226 k = 0.5278-0.2406 0.4082 ( 7494 PWs) bands (ev): -36.0424 -36.0424 2.8071 2.8071 3.3686 3.3686 3.9493 3.9493 4.0446 4.0446 4.4948 4.4948 4.7049 4.7049 4.7633 4.7633 4.8554 4.8554 5.3430 5.3430 5.5646 5.5646 5.8106 5.8106 7.1755 7.1755 8.0753 8.0753 8.3394 8.3394 11.1883 11.1883 13.2874 13.2874 18.3326 18.3326 k = 0.5208-0.2526 0.4082 ( 7488 PWs) bands (ev): -36.0424 -36.0424 2.8046 2.8046 3.3594 3.3594 3.9459 3.9459 4.0465 4.0465 4.5032 4.5032 4.7155 4.7155 4.7628 4.7628 4.8517 4.8517 5.3481 5.3481 5.5454 5.5454 5.8203 5.8203 7.1737 7.1737 8.1280 8.1280 8.3298 8.3298 11.1270 11.1270 13.2620 13.2620 18.4326 18.4326 k = 0.5139-0.2646 0.4082 ( 7488 PWs) bands (ev): -36.0424 -36.0424 2.8028 2.8028 3.3529 3.3529 3.9436 3.9436 4.0479 4.0479 4.5092 4.5092 4.7239 4.7239 4.7624 4.7624 4.8486 4.8486 5.3520 5.3520 5.5302 5.5302 5.8282 5.8282 7.1725 7.1725 8.1590 8.1590 8.3318 8.3318 11.0803 11.0803 13.2444 13.2444 18.5158 18.5158 k = 0.5069-0.2766 0.4082 ( 7488 PWs) bands (ev): -36.0424 -36.0424 2.8018 2.8018 3.3489 3.3489 3.9421 3.9421 4.0488 4.0488 4.5128 4.5128 4.7295 4.7295 4.7622 4.7622 4.8465 4.8465 5.3545 5.3545 5.5205 5.5205 5.8332 5.8332 7.1717 7.1717 8.1725 8.1725 8.3390 8.3390 11.0512 11.0512 13.2340 13.2340 18.5727 18.5727 k = 0.5000-0.2887 0.4082 ( 7488 PWs) bands (ev): -36.0424 -36.0424 2.8014 2.8014 3.3476 3.3476 3.9417 3.9417 4.0491 4.0491 4.5141 4.5141 4.7315 4.7315 4.7621 4.7621 4.8457 4.8457 5.3554 5.3554 5.5172 5.5172 5.8350 5.8350 7.1715 7.1715 8.1760 8.1760 8.3426 8.3426 11.0412 11.0412 13.2306 13.2306 18.5932 18.5932 Writing output data file LiAlAg2.save init_run : 0.79s CPU 0.91s WALL ( 1 calls) electrons : 151.85s CPU 153.76s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 151.84s CPU 153.75s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.06s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.10s WALL ( 334 calls) cegterg : 131.71s CPU 133.05s WALL ( 426 calls) Called by sum_band: Called by *egterg: h_psi : 101.02s CPU 102.01s WALL ( 7256 calls) s_psi : 3.64s CPU 3.66s WALL ( 7256 calls) g_psi : 0.31s CPU 0.28s WALL ( 6496 calls) cdiaghg : 27.99s CPU 28.29s WALL ( 6830 calls) cegterg:over : 4.72s CPU 4.68s WALL ( 6496 calls) cegterg:upda : 4.62s CPU 4.83s WALL ( 6496 calls) cegterg:last : 2.22s CPU 2.28s WALL ( 1096 calls) cdiaghg:chol : 1.78s CPU 1.68s WALL ( 6830 calls) cdiaghg:inve : 0.79s CPU 0.75s WALL ( 6830 calls) cdiaghg:para : 1.66s CPU 1.69s WALL ( 13660 calls) Called by h_psi: h_psi:vloc : 92.43s CPU 93.44s WALL ( 7256 calls) h_psi:vnl : 8.40s CPU 8.33s WALL ( 7256 calls) add_vuspsi : 4.26s CPU 4.26s WALL ( 7256 calls) General routines calbec : 4.14s CPU 4.05s WALL ( 7256 calls) fft : 0.01s CPU 0.01s WALL ( 15 calls) fftw : 87.63s CPU 88.45s WALL ( 527304 calls) davcio : 0.22s CPU 0.26s WALL ( 668 calls) Parallel routines fft_scatter : 27.46s CPU 27.67s WALL ( 527319 calls) PWSCF : 2m49.62s CPU 3m11.69s WALL This run was terminated on: 14:42:31 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=