Program PWSCF v.5.4.0 starts on 10Feb2017 at 20:49: 0 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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: ./CdAgSb.save/ file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 86 25 7 3209 490 78 Max 87 26 8 3214 507 83 Sum 3115 913 265 115603 17933 2837 bravais-lattice index = 14 lattice parameter (alat) = 8.4317 a.u. unit-cell volume = 423.8621 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 639.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.431662 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 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 Cd 12.00 112.41100 Cd( 1.00) Sb 5.00 121.76000 Sb( 1.00) Ag 11.00 107.86820 Ag( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 334 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 2) = ( 0.0100000 -0.0057735 0.0081650), wk = 0.0029940 k( 3) = ( 0.0200000 -0.0115470 0.0163299), wk = 0.0029940 k( 4) = ( 0.0300000 -0.0173205 0.0244949), wk = 0.0029940 k( 5) = ( 0.0400000 -0.0230940 0.0326599), wk = 0.0029940 k( 6) = ( 0.0500000 -0.0288675 0.0408248), wk = 0.0029940 k( 7) = ( 0.0600000 -0.0346410 0.0489898), wk = 0.0029940 k( 8) = ( 0.0700000 -0.0404145 0.0571548), wk = 0.0029940 k( 9) = ( 0.0800000 -0.0461880 0.0653197), wk = 0.0029940 k( 10) = ( 0.0900000 -0.0519615 0.0734847), wk = 0.0029940 k( 11) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0029940 k( 12) = ( 0.1100000 -0.0635085 0.0898146), wk = 0.0029940 k( 13) = ( 0.1200000 -0.0692820 0.0979796), wk = 0.0029940 k( 14) = ( 0.1300000 -0.0750555 0.1061446), wk = 0.0029940 k( 15) = ( 0.1400000 -0.0808290 0.1143095), wk = 0.0029940 k( 16) = ( 0.1500000 -0.0866025 0.1224745), wk = 0.0029940 k( 17) = ( 0.1600000 -0.0923760 0.1306395), wk = 0.0029940 k( 18) = ( 0.1700000 -0.0981495 0.1388044), wk = 0.0029940 k( 19) = ( 0.1800000 -0.1039230 0.1469694), wk = 0.0029940 k( 20) = ( 0.1900000 -0.1096966 0.1551344), wk = 0.0029940 k( 21) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0029940 k( 22) = ( 0.2100000 -0.1212436 0.1714643), wk = 0.0029940 k( 23) = ( 0.2200000 -0.1270171 0.1796292), wk = 0.0029940 k( 24) = ( 0.2300000 -0.1327906 0.1877942), wk = 0.0029940 k( 25) = ( 0.2400000 -0.1385641 0.1959592), wk = 0.0029940 k( 26) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0029940 k( 27) = ( 0.2600000 -0.1501111 0.2122891), wk = 0.0029940 k( 28) = ( 0.2700000 -0.1558846 0.2204541), wk = 0.0029940 k( 29) = ( 0.2800000 -0.1616581 0.2286190), wk = 0.0029940 k( 30) = ( 0.2900000 -0.1674316 0.2367840), wk = 0.0029940 k( 31) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0029940 k( 32) = ( 0.3100000 -0.1789786 0.2531139), wk = 0.0029940 k( 33) = ( 0.3200000 -0.1847521 0.2612789), wk = 0.0029940 k( 34) = ( 0.3300000 -0.1905256 0.2694439), wk = 0.0029940 k( 35) = ( 0.3400000 -0.1962991 0.2776088), wk = 0.0029940 k( 36) = ( 0.3500000 -0.2020726 0.2857738), wk = 0.0029940 k( 37) = ( 0.3600000 -0.2078461 0.2939388), wk = 0.0029940 k( 38) = ( 0.3700000 -0.2136196 0.3021037), wk = 0.0029940 k( 39) = ( 0.3800000 -0.2193931 0.3102687), wk = 0.0029940 k( 40) = ( 0.3900000 -0.2251666 0.3184337), wk = 0.0029940 k( 41) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0029940 k( 42) = ( 0.4100000 -0.2367136 0.3347636), wk = 0.0029940 k( 43) = ( 0.4200000 -0.2424871 0.3429286), wk = 0.0029940 k( 44) = ( 0.4300000 -0.2482606 0.3510935), wk = 0.0029940 k( 45) = ( 0.4400000 -0.2540341 0.3592585), wk = 0.0029940 k( 46) = ( 0.4500000 -0.2598076 0.3674235), wk = 0.0029940 k( 47) = ( 0.4600000 -0.2655811 0.3755884), wk = 0.0029940 k( 48) = ( 0.4700000 -0.2713546 0.3837534), wk = 0.0029940 k( 49) = ( 0.4800000 -0.2771281 0.3919184), wk = 0.0029940 k( 50) = ( 0.4900000 -0.2829016 0.4000833), wk = 0.0029940 k( 51) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029940 k( 52) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029940 k( 53) = ( 0.5000000 -0.2771281 0.4164133), wk = 0.0029940 k( 54) = ( 0.5000000 -0.2655811 0.4245782), wk = 0.0029940 k( 55) = ( 0.5000000 -0.2540341 0.4327432), wk = 0.0029940 k( 56) = ( 0.5000000 -0.2424871 0.4409082), wk = 0.0029940 k( 57) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0029940 k( 58) = ( 0.5000000 -0.2193931 0.4572381), wk = 0.0029940 k( 59) = ( 0.5000000 -0.2078461 0.4654031), wk = 0.0029940 k( 60) = ( 0.5000000 -0.1962991 0.4735680), wk = 0.0029940 k( 61) = ( 0.5000000 -0.1847521 0.4817330), wk = 0.0029940 k( 62) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0029940 k( 63) = ( 0.5000000 -0.1616581 0.4980629), wk = 0.0029940 k( 64) = ( 0.5000000 -0.1501111 0.5062279), wk = 0.0029940 k( 65) = ( 0.5000000 -0.1385641 0.5143928), wk = 0.0029940 k( 66) = ( 0.5000000 -0.1270171 0.5225578), wk = 0.0029940 k( 67) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0029940 k( 68) = ( 0.5000000 -0.1039230 0.5388877), wk = 0.0029940 k( 69) = ( 0.5000000 -0.0923760 0.5470527), wk = 0.0029940 k( 70) = ( 0.5000000 -0.0808290 0.5552177), wk = 0.0029940 k( 71) = ( 0.5000000 -0.0692820 0.5633826), wk = 0.0029940 k( 72) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0029940 k( 73) = ( 0.5000000 -0.0461880 0.5797126), wk = 0.0029940 k( 74) = ( 0.5000000 -0.0346410 0.5878775), wk = 0.0029940 k( 75) = ( 0.5000000 -0.0230940 0.5960425), wk = 0.0029940 k( 76) = ( 0.5000000 -0.0115470 0.6042075), wk = 0.0029940 k( 77) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029940 k( 78) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029940 k( 79) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0029940 k( 80) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0029940 k( 81) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0029940 k( 82) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0029940 k( 83) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0029940 k( 84) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0029940 k( 85) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0029940 k( 86) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0029940 k( 87) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0029940 k( 88) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0029940 k( 89) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0029940 k( 90) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0029940 k( 91) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0029940 k( 92) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0029940 k( 93) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0029940 k( 94) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0029940 k( 95) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0029940 k( 96) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029940 k( 97) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029940 k( 98) = ( 0.3679245 0.2124213 0.6008182), wk = 0.0029940 k( 99) = ( 0.3608491 0.2083363 0.5892640), wk = 0.0029940 k( 100) = ( 0.3537736 0.2042513 0.5777098), wk = 0.0029940 k( 101) = ( 0.3466981 0.2001662 0.5661557), wk = 0.0029940 k( 102) = ( 0.3396226 0.1960812 0.5546014), wk = 0.0029940 k( 103) = ( 0.3325472 0.1919962 0.5430473), wk = 0.0029940 k( 104) = ( 0.3254717 0.1879112 0.5314931), wk = 0.0029940 k( 105) = ( 0.3183962 0.1838261 0.5199389), wk = 0.0029940 k( 106) = ( 0.3113207 0.1797411 0.5083847), wk = 0.0029940 k( 107) = ( 0.3042453 0.1756561 0.4968305), wk = 0.0029940 k( 108) = ( 0.2971698 0.1715711 0.4852763), wk = 0.0029940 k( 109) = ( 0.2900943 0.1674860 0.4737221), wk = 0.0029940 k( 110) = ( 0.2830189 0.1634010 0.4621679), wk = 0.0029940 k( 111) = ( 0.2759434 0.1593160 0.4506137), wk = 0.0029940 k( 112) = ( 0.2688679 0.1552310 0.4390595), wk = 0.0029940 k( 113) = ( 0.2617925 0.1511459 0.4275053), wk = 0.0029940 k( 114) = ( 0.2547170 0.1470609 0.4159511), wk = 0.0029940 k( 115) = ( 0.2476415 0.1429759 0.4043969), wk = 0.0029940 k( 116) = ( 0.2405660 0.1388909 0.3928427), wk = 0.0029940 k( 117) = ( 0.2334906 0.1348058 0.3812885), wk = 0.0029940 k( 118) = ( 0.2264151 0.1307208 0.3697343), wk = 0.0029940 k( 119) = ( 0.2193396 0.1266358 0.3581801), wk = 0.0029940 k( 120) = ( 0.2122642 0.1225508 0.3466259), wk = 0.0029940 k( 121) = ( 0.2051887 0.1184657 0.3350717), wk = 0.0029940 k( 122) = ( 0.1981132 0.1143807 0.3235175), wk = 0.0029940 k( 123) = ( 0.1910377 0.1102957 0.3119633), wk = 0.0029940 k( 124) = ( 0.1839623 0.1062107 0.3004091), wk = 0.0029940 k( 125) = ( 0.1768868 0.1021256 0.2888549), wk = 0.0029940 k( 126) = ( 0.1698113 0.0980406 0.2773007), wk = 0.0029940 k( 127) = ( 0.1627358 0.0939556 0.2657465), wk = 0.0029940 k( 128) = ( 0.1556604 0.0898706 0.2541923), wk = 0.0029940 k( 129) = ( 0.1485849 0.0857855 0.2426381), wk = 0.0029940 k( 130) = ( 0.1415094 0.0817005 0.2310839), wk = 0.0029940 k( 131) = ( 0.1344340 0.0776155 0.2195297), wk = 0.0029940 k( 132) = ( 0.1273585 0.0735305 0.2079755), wk = 0.0029940 k( 133) = ( 0.1202830 0.0694454 0.1964213), wk = 0.0029940 k( 134) = ( 0.1132076 0.0653604 0.1848671), wk = 0.0029940 k( 135) = ( 0.1061321 0.0612754 0.1733129), wk = 0.0029940 k( 136) = ( 0.0990566 0.0571904 0.1617588), wk = 0.0029940 k( 137) = ( 0.0919811 0.0531053 0.1502046), wk = 0.0029940 k( 138) = ( 0.0849057 0.0490203 0.1386504), wk = 0.0029940 k( 139) = ( 0.0778302 0.0449353 0.1270962), wk = 0.0029940 k( 140) = ( 0.0707547 0.0408503 0.1155420), wk = 0.0029940 k( 141) = ( 0.0636793 0.0367652 0.1039878), wk = 0.0029940 k( 142) = ( 0.0566038 0.0326802 0.0924336), wk = 0.0029940 k( 143) = ( 0.0495283 0.0285952 0.0808794), wk = 0.0029940 k( 144) = ( 0.0424528 0.0245102 0.0693252), wk = 0.0029940 k( 145) = ( 0.0353774 0.0204251 0.0577710), wk = 0.0029940 k( 146) = ( 0.0283019 0.0163401 0.0462168), wk = 0.0029940 k( 147) = ( 0.0212264 0.0122551 0.0346626), wk = 0.0029940 k( 148) = ( 0.0141509 0.0081700 0.0231084), wk = 0.0029940 k( 149) = ( 0.0070755 0.0040850 0.0115542), wk = 0.0029940 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 152) = ( 0.0113636 0.0065608 0.0046392), wk = 0.0029940 k( 153) = ( 0.0227273 0.0131216 0.0092784), wk = 0.0029940 k( 154) = ( 0.0340909 0.0196824 0.0139176), wk = 0.0029940 k( 155) = ( 0.0454546 0.0262432 0.0185567), wk = 0.0029940 k( 156) = ( 0.0568182 0.0328040 0.0231959), wk = 0.0029940 k( 157) = ( 0.0681818 0.0393648 0.0278351), wk = 0.0029940 k( 158) = ( 0.0795455 0.0459256 0.0324743), wk = 0.0029940 k( 159) = ( 0.0909091 0.0524864 0.0371135), wk = 0.0029940 k( 160) = ( 0.1022727 0.0590472 0.0417527), wk = 0.0029940 k( 161) = ( 0.1136364 0.0656080 0.0463918), wk = 0.0029940 k( 162) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0029940 k( 163) = ( 0.1363636 0.0787296 0.0556702), wk = 0.0029940 k( 164) = ( 0.1477273 0.0852904 0.0603094), wk = 0.0029940 k( 165) = ( 0.1590909 0.0918512 0.0649486), wk = 0.0029940 k( 166) = ( 0.1704546 0.0984120 0.0695878), wk = 0.0029940 k( 167) = ( 0.1818182 0.1049728 0.0742270), wk = 0.0029940 k( 168) = ( 0.1931818 0.1115336 0.0788661), wk = 0.0029940 k( 169) = ( 0.2045454 0.1180944 0.0835053), wk = 0.0029940 k( 170) = ( 0.2159091 0.1246552 0.0881445), wk = 0.0029940 k( 171) = ( 0.2272727 0.1312160 0.0927837), wk = 0.0029940 k( 172) = ( 0.2386364 0.1377768 0.0974229), wk = 0.0029940 k( 173) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0029940 k( 174) = ( 0.2613636 0.1508984 0.1067013), wk = 0.0029940 k( 175) = ( 0.2727273 0.1574592 0.1113404), wk = 0.0029940 k( 176) = ( 0.2840909 0.1640200 0.1159796), wk = 0.0029940 k( 177) = ( 0.2954545 0.1705808 0.1206188), wk = 0.0029940 k( 178) = ( 0.3068182 0.1771416 0.1252580), wk = 0.0029940 k( 179) = ( 0.3181818 0.1837024 0.1298972), wk = 0.0029940 k( 180) = ( 0.3295455 0.1902632 0.1345364), wk = 0.0029940 k( 181) = ( 0.3409091 0.1968240 0.1391756), wk = 0.0029940 k( 182) = ( 0.3522727 0.2033848 0.1438147), wk = 0.0029940 k( 183) = ( 0.3636364 0.2099456 0.1484539), wk = 0.0029940 k( 184) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0029940 k( 185) = ( 0.3863636 0.2230672 0.1577323), wk = 0.0029940 k( 186) = ( 0.3977273 0.2296279 0.1623715), wk = 0.0029940 k( 187) = ( 0.4090909 0.2361887 0.1670107), wk = 0.0029940 k( 188) = ( 0.4204545 0.2427495 0.1716499), wk = 0.0029940 k( 189) = ( 0.4318182 0.2493103 0.1762890), wk = 0.0029940 k( 190) = ( 0.4431818 0.2558711 0.1809282), wk = 0.0029940 k( 191) = ( 0.4545455 0.2624319 0.1855674), wk = 0.0029940 k( 192) = ( 0.4659091 0.2689927 0.1902066), wk = 0.0029940 k( 193) = ( 0.4772727 0.2755535 0.1948458), wk = 0.0029940 k( 194) = ( 0.4886364 0.2821143 0.1994850), wk = 0.0029940 k( 195) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 196) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 197) = ( 0.5040323 0.2770350 0.2107088), wk = 0.0029940 k( 198) = ( 0.5080645 0.2653949 0.2172934), wk = 0.0029940 k( 199) = ( 0.5120968 0.2537548 0.2238781), wk = 0.0029940 k( 200) = ( 0.5161290 0.2421146 0.2304627), wk = 0.0029940 k( 201) = ( 0.5201613 0.2304745 0.2370474), wk = 0.0029940 k( 202) = ( 0.5241936 0.2188344 0.2436320), wk = 0.0029940 k( 203) = ( 0.5282258 0.2071943 0.2502167), wk = 0.0029940 k( 204) = ( 0.5322581 0.1955541 0.2568013), wk = 0.0029940 k( 205) = ( 0.5362903 0.1839140 0.2633860), wk = 0.0029940 k( 206) = ( 0.5403226 0.1722739 0.2699706), wk = 0.0029940 k( 207) = ( 0.5443548 0.1606337 0.2765553), wk = 0.0029940 k( 208) = ( 0.5483871 0.1489936 0.2831399), wk = 0.0029940 k( 209) = ( 0.5524193 0.1373535 0.2897246), wk = 0.0029940 k( 210) = ( 0.5564516 0.1257134 0.2963092), wk = 0.0029940 k( 211) = ( 0.5604839 0.1140732 0.3028939), wk = 0.0029940 k( 212) = ( 0.5645161 0.1024331 0.3094785), wk = 0.0029940 k( 213) = ( 0.5685484 0.0907930 0.3160632), wk = 0.0029940 k( 214) = ( 0.5725807 0.0791529 0.3226478), wk = 0.0029940 k( 215) = ( 0.5766129 0.0675127 0.3292325), wk = 0.0029940 k( 216) = ( 0.5806452 0.0558726 0.3358171), wk = 0.0029940 k( 217) = ( 0.5846774 0.0442325 0.3424018), wk = 0.0029940 k( 218) = ( 0.5887097 0.0325924 0.3489864), wk = 0.0029940 k( 219) = ( 0.5927419 0.0209522 0.3555711), wk = 0.0029940 k( 220) = ( 0.5967742 0.0093121 0.3621557), wk = 0.0029940 k( 221) = ( 0.6008064 -0.0023280 0.3687404), wk = 0.0029940 k( 222) = ( 0.6048387 -0.0139682 0.3753250), wk = 0.0029940 k( 223) = ( 0.6088710 -0.0256083 0.3819097), wk = 0.0029940 k( 224) = ( 0.6129032 -0.0372484 0.3884943), wk = 0.0029940 k( 225) = ( 0.6169355 -0.0488885 0.3950790), wk = 0.0029940 k( 226) = ( 0.6209677 -0.0605287 0.4016636), wk = 0.0029940 k( 227) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029940 k( 228) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029940 k( 229) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0029940 k( 230) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0029940 k( 231) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0029940 k( 232) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0029940 k( 233) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0029940 k( 234) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0029940 k( 235) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0029940 k( 236) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0029940 k( 237) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0029940 k( 238) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0029940 k( 239) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0029940 k( 240) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0029940 k( 241) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0029940 k( 242) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0029940 k( 243) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0029940 k( 244) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0029940 k( 245) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0029940 k( 246) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029940 k( 247) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029940 k( 248) = ( 0.5000000 0.0080187 0.6010322), wk = 0.0029940 k( 249) = ( 0.5000000 0.0160375 0.5896920), wk = 0.0029940 k( 250) = ( 0.5000000 0.0240563 0.5783518), wk = 0.0029940 k( 251) = ( 0.5000000 0.0320750 0.5670115), wk = 0.0029940 k( 252) = ( 0.5000000 0.0400938 0.5556713), wk = 0.0029940 k( 253) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0029940 k( 254) = ( 0.5000000 0.0561313 0.5329908), wk = 0.0029940 k( 255) = ( 0.5000000 0.0641500 0.5216506), wk = 0.0029940 k( 256) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0029940 k( 257) = ( 0.5000000 0.0801875 0.4989701), wk = 0.0029940 k( 258) = ( 0.5000000 0.0882063 0.4876299), wk = 0.0029940 k( 259) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0029940 k( 260) = ( 0.5000000 0.1042438 0.4649494), wk = 0.0029940 k( 261) = ( 0.5000000 0.1122625 0.4536092), wk = 0.0029940 k( 262) = ( 0.5000000 0.1202813 0.4422690), wk = 0.0029940 k( 263) = ( 0.5000000 0.1283001 0.4309288), wk = 0.0029940 k( 264) = ( 0.5000000 0.1363188 0.4195885), wk = 0.0029940 k( 265) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0029940 k( 266) = ( 0.5000000 0.1523563 0.3969081), wk = 0.0029940 k( 267) = ( 0.5000000 0.1603751 0.3855678), wk = 0.0029940 k( 268) = ( 0.5000000 0.1683938 0.3742276), wk = 0.0029940 k( 269) = ( 0.5000000 0.1764126 0.3628874), wk = 0.0029940 k( 270) = ( 0.5000000 0.1844313 0.3515471), wk = 0.0029940 k( 271) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0029940 k( 272) = ( 0.5000000 0.2004688 0.3288667), wk = 0.0029940 k( 273) = ( 0.5000000 0.2084876 0.3175264), wk = 0.0029940 k( 274) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0029940 k( 275) = ( 0.5000000 0.2245251 0.2948460), wk = 0.0029940 k( 276) = ( 0.5000000 0.2325439 0.2835058), wk = 0.0029940 k( 277) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0029940 k( 278) = ( 0.5000000 0.2485814 0.2608253), wk = 0.0029940 k( 279) = ( 0.5000000 0.2566001 0.2494851), wk = 0.0029940 k( 280) = ( 0.5000000 0.2646189 0.2381448), wk = 0.0029940 k( 281) = ( 0.5000000 0.2726376 0.2268046), wk = 0.0029940 k( 282) = ( 0.5000000 0.2806564 0.2154644), wk = 0.0029940 k( 283) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 284) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 285) = ( 0.4959677 0.2863471 0.2172935), wk = 0.0029940 k( 286) = ( 0.4919355 0.2840191 0.2304627), wk = 0.0029940 k( 287) = ( 0.4879032 0.2816911 0.2436320), wk = 0.0029940 k( 288) = ( 0.4838710 0.2793630 0.2568013), wk = 0.0029940 k( 289) = ( 0.4798387 0.2770350 0.2699706), wk = 0.0029940 k( 290) = ( 0.4758064 0.2747070 0.2831399), wk = 0.0029940 k( 291) = ( 0.4717742 0.2723790 0.2963092), wk = 0.0029940 k( 292) = ( 0.4677419 0.2700509 0.3094785), wk = 0.0029940 k( 293) = ( 0.4637097 0.2677229 0.3226478), wk = 0.0029940 k( 294) = ( 0.4596774 0.2653949 0.3358171), wk = 0.0029940 k( 295) = ( 0.4556452 0.2630669 0.3489864), wk = 0.0029940 k( 296) = ( 0.4516129 0.2607388 0.3621557), wk = 0.0029940 k( 297) = ( 0.4475807 0.2584108 0.3753250), wk = 0.0029940 k( 298) = ( 0.4435484 0.2560828 0.3884943), wk = 0.0029940 k( 299) = ( 0.4395161 0.2537548 0.4016636), wk = 0.0029940 k( 300) = ( 0.4354839 0.2514267 0.4148329), wk = 0.0029940 k( 301) = ( 0.4314516 0.2490987 0.4280022), wk = 0.0029940 k( 302) = ( 0.4274193 0.2467707 0.4411715), wk = 0.0029940 k( 303) = ( 0.4233871 0.2444427 0.4543408), wk = 0.0029940 k( 304) = ( 0.4193548 0.2421146 0.4675101), wk = 0.0029940 k( 305) = ( 0.4153226 0.2397866 0.4806794), wk = 0.0029940 k( 306) = ( 0.4112903 0.2374586 0.4938487), wk = 0.0029940 k( 307) = ( 0.4072581 0.2351306 0.5070180), wk = 0.0029940 k( 308) = ( 0.4032258 0.2328025 0.5201873), wk = 0.0029940 k( 309) = ( 0.3991936 0.2304745 0.5333566), wk = 0.0029940 k( 310) = ( 0.3951613 0.2281465 0.5465259), wk = 0.0029940 k( 311) = ( 0.3911290 0.2258185 0.5596952), wk = 0.0029940 k( 312) = ( 0.3870968 0.2234904 0.5728645), wk = 0.0029940 k( 313) = ( 0.3830645 0.2211624 0.5860338), wk = 0.0029940 k( 314) = ( 0.3790323 0.2188344 0.5992031), wk = 0.0029940 k( 315) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029940 k( 316) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029940 k( 317) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0029940 k( 318) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0029940 k( 319) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0029940 k( 320) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0029940 k( 321) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0029940 k( 322) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0029940 k( 323) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0029940 k( 324) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0029940 k( 325) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0029940 k( 326) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0029940 k( 327) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0029940 k( 328) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0029940 k( 329) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0029940 k( 330) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0029940 k( 331) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0029940 k( 332) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0029940 k( 333) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0029940 k( 334) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029940 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 2) = ( 0.0100000 -0.0000000 0.0100000), wk = 0.0029940 k( 3) = ( 0.0200000 -0.0000000 0.0200000), wk = 0.0029940 k( 4) = ( 0.0300000 -0.0000000 0.0300000), wk = 0.0029940 k( 5) = ( 0.0400000 -0.0000000 0.0400000), wk = 0.0029940 k( 6) = ( 0.0500000 0.0000000 0.0500000), wk = 0.0029940 k( 7) = ( 0.0600000 -0.0000000 0.0600000), wk = 0.0029940 k( 8) = ( 0.0700000 -0.0000000 0.0700000), wk = 0.0029940 k( 9) = ( 0.0800000 -0.0000000 0.0800000), wk = 0.0029940 k( 10) = ( 0.0900000 0.0000000 0.0900000), wk = 0.0029940 k( 11) = ( 0.1000000 0.0000000 0.1000000), wk = 0.0029940 k( 12) = ( 0.1100000 0.0000000 0.1100000), wk = 0.0029940 k( 13) = ( 0.1200000 -0.0000000 0.1200000), wk = 0.0029940 k( 14) = ( 0.1300000 0.0000000 0.1300000), wk = 0.0029940 k( 15) = ( 0.1400000 -0.0000000 0.1400000), wk = 0.0029940 k( 16) = ( 0.1500000 -0.0000000 0.1500000), wk = 0.0029940 k( 17) = ( 0.1600000 -0.0000000 0.1600000), wk = 0.0029940 k( 18) = ( 0.1700000 -0.0000000 0.1700000), wk = 0.0029940 k( 19) = ( 0.1800000 0.0000000 0.1800000), wk = 0.0029940 k( 20) = ( 0.1900000 0.0000000 0.1900000), wk = 0.0029940 k( 21) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0029940 k( 22) = ( 0.2100000 0.0000000 0.2100000), wk = 0.0029940 k( 23) = ( 0.2200000 0.0000000 0.2200000), wk = 0.0029940 k( 24) = ( 0.2300000 0.0000000 0.2300000), wk = 0.0029940 k( 25) = ( 0.2400000 -0.0000000 0.2400000), wk = 0.0029940 k( 26) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0029940 k( 27) = ( 0.2600000 0.0000000 0.2600000), wk = 0.0029940 k( 28) = ( 0.2700000 -0.0000000 0.2700000), wk = 0.0029940 k( 29) = ( 0.2800000 -0.0000000 0.2800000), wk = 0.0029940 k( 30) = ( 0.2900000 -0.0000000 0.2900000), wk = 0.0029940 k( 31) = ( 0.3000000 -0.0000000 0.3000000), wk = 0.0029940 k( 32) = ( 0.3100000 0.0000000 0.3100000), wk = 0.0029940 k( 33) = ( 0.3200000 -0.0000000 0.3200000), wk = 0.0029940 k( 34) = ( 0.3300000 0.0000000 0.3300000), wk = 0.0029940 k( 35) = ( 0.3400000 -0.0000000 0.3400000), wk = 0.0029940 k( 36) = ( 0.3500000 -0.0000000 0.3500000), wk = 0.0029940 k( 37) = ( 0.3600000 0.0000000 0.3600000), wk = 0.0029940 k( 38) = ( 0.3700000 -0.0000000 0.3700000), wk = 0.0029940 k( 39) = ( 0.3800000 0.0000000 0.3800000), wk = 0.0029940 k( 40) = ( 0.3900000 -0.0000000 0.3900000), wk = 0.0029940 k( 41) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0029940 k( 42) = ( 0.4100000 0.0000000 0.4100000), wk = 0.0029940 k( 43) = ( 0.4200000 0.0000000 0.4200000), wk = 0.0029940 k( 44) = ( 0.4300000 0.0000000 0.4300000), wk = 0.0029940 k( 45) = ( 0.4400000 0.0000000 0.4400000), wk = 0.0029940 k( 46) = ( 0.4500000 -0.0000000 0.4500000), wk = 0.0029940 k( 47) = ( 0.4600000 0.0000000 0.4600000), wk = 0.0029940 k( 48) = ( 0.4700000 0.0000000 0.4700000), wk = 0.0029940 k( 49) = ( 0.4800000 -0.0000000 0.4800000), wk = 0.0029940 k( 50) = ( 0.4900000 0.0000000 0.4900000), wk = 0.0029940 k( 51) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029940 k( 52) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029940 k( 53) = ( 0.5000000 0.0100000 0.5100000), wk = 0.0029940 k( 54) = ( 0.5000000 0.0200000 0.5200000), wk = 0.0029940 k( 55) = ( 0.5000000 0.0300000 0.5300000), wk = 0.0029940 k( 56) = ( 0.5000000 0.0400000 0.5400000), wk = 0.0029940 k( 57) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0029940 k( 58) = ( 0.5000000 0.0600000 0.5600000), wk = 0.0029940 k( 59) = ( 0.5000000 0.0700000 0.5700000), wk = 0.0029940 k( 60) = ( 0.5000000 0.0800000 0.5800000), wk = 0.0029940 k( 61) = ( 0.5000000 0.0900000 0.5900000), wk = 0.0029940 k( 62) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0029940 k( 63) = ( 0.5000000 0.1100000 0.6100000), wk = 0.0029940 k( 64) = ( 0.5000000 0.1200000 0.6200000), wk = 0.0029940 k( 65) = ( 0.5000000 0.1300000 0.6300000), wk = 0.0029940 k( 66) = ( 0.5000000 0.1400000 0.6400000), wk = 0.0029940 k( 67) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0029940 k( 68) = ( 0.5000000 0.1600000 0.6600000), wk = 0.0029940 k( 69) = ( 0.5000000 0.1700000 0.6700000), wk = 0.0029940 k( 70) = ( 0.5000000 0.1800000 0.6800000), wk = 0.0029940 k( 71) = ( 0.5000000 0.1900000 0.6900000), wk = 0.0029940 k( 72) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0029940 k( 73) = ( 0.5000000 0.2100000 0.7100000), wk = 0.0029940 k( 74) = ( 0.5000000 0.2200000 0.7200000), wk = 0.0029940 k( 75) = ( 0.5000000 0.2300000 0.7300000), wk = 0.0029940 k( 76) = ( 0.5000000 0.2400000 0.7400000), wk = 0.0029940 k( 77) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029940 k( 78) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029940 k( 79) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0029940 k( 80) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0029940 k( 81) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0029940 k( 82) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0029940 k( 83) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0029940 k( 84) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0029940 k( 85) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0029940 k( 86) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0029940 k( 87) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0029940 k( 88) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0029940 k( 89) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0029940 k( 90) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0029940 k( 91) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0029940 k( 92) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0029940 k( 93) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0029940 k( 94) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0029940 k( 95) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0029940 k( 96) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029940 k( 97) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029940 k( 98) = ( 0.3679245 0.3679245 0.7358491), wk = 0.0029940 k( 99) = ( 0.3608491 0.3608491 0.7216981), wk = 0.0029940 k( 100) = ( 0.3537736 0.3537736 0.7075472), wk = 0.0029940 k( 101) = ( 0.3466981 0.3466981 0.6933962), wk = 0.0029940 k( 102) = ( 0.3396226 0.3396226 0.6792453), wk = 0.0029940 k( 103) = ( 0.3325472 0.3325472 0.6650943), wk = 0.0029940 k( 104) = ( 0.3254717 0.3254717 0.6509434), wk = 0.0029940 k( 105) = ( 0.3183962 0.3183962 0.6367924), wk = 0.0029940 k( 106) = ( 0.3113207 0.3113207 0.6226415), wk = 0.0029940 k( 107) = ( 0.3042453 0.3042453 0.6084906), wk = 0.0029940 k( 108) = ( 0.2971698 0.2971698 0.5943396), wk = 0.0029940 k( 109) = ( 0.2900943 0.2900943 0.5801887), wk = 0.0029940 k( 110) = ( 0.2830189 0.2830189 0.5660377), wk = 0.0029940 k( 111) = ( 0.2759434 0.2759434 0.5518868), wk = 0.0029940 k( 112) = ( 0.2688679 0.2688679 0.5377359), wk = 0.0029940 k( 113) = ( 0.2617925 0.2617925 0.5235849), wk = 0.0029940 k( 114) = ( 0.2547170 0.2547170 0.5094340), wk = 0.0029940 k( 115) = ( 0.2476415 0.2476415 0.4952830), wk = 0.0029940 k( 116) = ( 0.2405660 0.2405660 0.4811321), wk = 0.0029940 k( 117) = ( 0.2334906 0.2334906 0.4669811), wk = 0.0029940 k( 118) = ( 0.2264151 0.2264151 0.4528302), wk = 0.0029940 k( 119) = ( 0.2193396 0.2193396 0.4386793), wk = 0.0029940 k( 120) = ( 0.2122642 0.2122641 0.4245283), wk = 0.0029940 k( 121) = ( 0.2051887 0.2051887 0.4103774), wk = 0.0029940 k( 122) = ( 0.1981132 0.1981132 0.3962264), wk = 0.0029940 k( 123) = ( 0.1910377 0.1910377 0.3820755), wk = 0.0029940 k( 124) = ( 0.1839623 0.1839623 0.3679245), wk = 0.0029940 k( 125) = ( 0.1768868 0.1768868 0.3537736), wk = 0.0029940 k( 126) = ( 0.1698113 0.1698113 0.3396226), wk = 0.0029940 k( 127) = ( 0.1627358 0.1627358 0.3254717), wk = 0.0029940 k( 128) = ( 0.1556604 0.1556604 0.3113207), wk = 0.0029940 k( 129) = ( 0.1485849 0.1485849 0.2971698), wk = 0.0029940 k( 130) = ( 0.1415094 0.1415094 0.2830189), wk = 0.0029940 k( 131) = ( 0.1344340 0.1344340 0.2688679), wk = 0.0029940 k( 132) = ( 0.1273585 0.1273585 0.2547170), wk = 0.0029940 k( 133) = ( 0.1202830 0.1202830 0.2405660), wk = 0.0029940 k( 134) = ( 0.1132076 0.1132075 0.2264151), wk = 0.0029940 k( 135) = ( 0.1061321 0.1061321 0.2122642), wk = 0.0029940 k( 136) = ( 0.0990566 0.0990566 0.1981132), wk = 0.0029940 k( 137) = ( 0.0919811 0.0919811 0.1839623), wk = 0.0029940 k( 138) = ( 0.0849057 0.0849057 0.1698113), wk = 0.0029940 k( 139) = ( 0.0778302 0.0778302 0.1556604), wk = 0.0029940 k( 140) = ( 0.0707547 0.0707547 0.1415094), wk = 0.0029940 k( 141) = ( 0.0636793 0.0636793 0.1273585), wk = 0.0029940 k( 142) = ( 0.0566038 0.0566038 0.1132076), wk = 0.0029940 k( 143) = ( 0.0495283 0.0495283 0.0990566), wk = 0.0029940 k( 144) = ( 0.0424528 0.0424528 0.0849057), wk = 0.0029940 k( 145) = ( 0.0353774 0.0353774 0.0707547), wk = 0.0029940 k( 146) = ( 0.0283019 0.0283019 0.0566038), wk = 0.0029940 k( 147) = ( 0.0212264 0.0212264 0.0424528), wk = 0.0029940 k( 148) = ( 0.0141509 0.0141509 0.0283019), wk = 0.0029940 k( 149) = ( 0.0070755 0.0070755 0.0141509), wk = 0.0029940 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 152) = ( 0.0113636 0.0113636 0.0113636), wk = 0.0029940 k( 153) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0029940 k( 154) = ( 0.0340909 0.0340909 0.0340909), wk = 0.0029940 k( 155) = ( 0.0454546 0.0454546 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 0.0795454 0.0795454), wk = 0.0029940 k( 159) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0029940 k( 160) = ( 0.1022727 0.1022727 0.1022727), wk = 0.0029940 k( 161) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0029940 k( 162) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0029940 k( 163) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0029940 k( 164) = ( 0.1477273 0.1477273 0.1477273), wk = 0.0029940 k( 165) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0029940 k( 166) = ( 0.1704546 0.1704545 0.1704545), wk = 0.0029940 k( 167) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0029940 k( 168) = ( 0.1931818 0.1931818 0.1931818), wk = 0.0029940 k( 169) = ( 0.2045454 0.2045454 0.2045454), wk = 0.0029940 k( 170) = ( 0.2159091 0.2159091 0.2159091), wk = 0.0029940 k( 171) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0029940 k( 172) = ( 0.2386364 0.2386364 0.2386364), wk = 0.0029940 k( 173) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029940 k( 174) = ( 0.2613636 0.2613636 0.2613636), wk = 0.0029940 k( 175) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0029940 k( 176) = ( 0.2840909 0.2840909 0.2840909), wk = 0.0029940 k( 177) = ( 0.2954545 0.2954545 0.2954545), wk = 0.0029940 k( 178) = ( 0.3068182 0.3068182 0.3068182), wk = 0.0029940 k( 179) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0029940 k( 180) = ( 0.3295455 0.3295454 0.3295455), wk = 0.0029940 k( 181) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0029940 k( 182) = ( 0.3522727 0.3522727 0.3522727), wk = 0.0029940 k( 183) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0029940 k( 184) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0029940 k( 185) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0029940 k( 186) = ( 0.3977273 0.3977273 0.3977273), wk = 0.0029940 k( 187) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0029940 k( 188) = ( 0.4204545 0.4204545 0.4204545), wk = 0.0029940 k( 189) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0029940 k( 190) = ( 0.4431818 0.4431818 0.4431818), wk = 0.0029940 k( 191) = ( 0.4545455 0.4545454 0.4545454), wk = 0.0029940 k( 192) = ( 0.4659091 0.4659091 0.4659091), wk = 0.0029940 k( 193) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0029940 k( 194) = ( 0.4886364 0.4886364 0.4886364), wk = 0.0029940 k( 195) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 196) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 197) = ( 0.5040323 0.4919355 0.5040323), wk = 0.0029940 k( 198) = ( 0.5080645 0.4838710 0.5080645), wk = 0.0029940 k( 199) = ( 0.5120968 0.4758064 0.5120968), wk = 0.0029940 k( 200) = ( 0.5161290 0.4677419 0.5161290), wk = 0.0029940 k( 201) = ( 0.5201613 0.4596774 0.5201613), wk = 0.0029940 k( 202) = ( 0.5241936 0.4516129 0.5241935), wk = 0.0029940 k( 203) = ( 0.5282258 0.4435484 0.5282258), wk = 0.0029940 k( 204) = ( 0.5322581 0.4354839 0.5322581), wk = 0.0029940 k( 205) = ( 0.5362903 0.4274193 0.5362903), wk = 0.0029940 k( 206) = ( 0.5403226 0.4193548 0.5403226), wk = 0.0029940 k( 207) = ( 0.5443548 0.4112903 0.5443548), wk = 0.0029940 k( 208) = ( 0.5483871 0.4032258 0.5483871), wk = 0.0029940 k( 209) = ( 0.5524193 0.3951613 0.5524193), wk = 0.0029940 k( 210) = ( 0.5564516 0.3870968 0.5564516), wk = 0.0029940 k( 211) = ( 0.5604839 0.3790323 0.5604839), wk = 0.0029940 k( 212) = ( 0.5645161 0.3709677 0.5645161), wk = 0.0029940 k( 213) = ( 0.5685484 0.3629032 0.5685484), wk = 0.0029940 k( 214) = ( 0.5725807 0.3548387 0.5725806), 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 0.5241935), wk = 0.0029940 k( 288) = ( 0.4838710 0.4838710 0.5322581), wk = 0.0029940 k( 289) = ( 0.4798387 0.4798387 0.5403226), wk = 0.0029940 k( 290) = ( 0.4758064 0.4758064 0.5483871), wk = 0.0029940 k( 291) = ( 0.4717742 0.4717742 0.5564516), wk = 0.0029940 k( 292) = ( 0.4677419 0.4677419 0.5645161), wk = 0.0029940 k( 293) = ( 0.4637097 0.4637097 0.5725807), wk = 0.0029940 k( 294) = ( 0.4596774 0.4596774 0.5806452), wk = 0.0029940 k( 295) = ( 0.4556452 0.4556452 0.5887097), wk = 0.0029940 k( 296) = ( 0.4516129 0.4516129 0.5967742), wk = 0.0029940 k( 297) = ( 0.4475807 0.4475807 0.6048387), wk = 0.0029940 k( 298) = ( 0.4435484 0.4435484 0.6129032), wk = 0.0029940 k( 299) = ( 0.4395161 0.4395161 0.6209677), wk = 0.0029940 k( 300) = ( 0.4354839 0.4354839 0.6290323), wk = 0.0029940 k( 301) = ( 0.4314516 0.4314516 0.6370968), wk = 0.0029940 k( 302) = ( 0.4274193 0.4274193 0.6451613), wk = 0.0029940 k( 303) = ( 0.4233871 0.4233871 0.6532258), wk = 0.0029940 k( 304) = ( 0.4193548 0.4193548 0.6612903), wk = 0.0029940 k( 305) = ( 0.4153226 0.4153226 0.6693548), wk = 0.0029940 k( 306) = ( 0.4112903 0.4112903 0.6774193), wk = 0.0029940 k( 307) = ( 0.4072581 0.4072581 0.6854839), wk = 0.0029940 k( 308) = ( 0.4032258 0.4032258 0.6935484), wk = 0.0029940 k( 309) = ( 0.3991936 0.3991936 0.7016129), wk = 0.0029940 k( 310) = ( 0.3951613 0.3951613 0.7096774), wk = 0.0029940 k( 311) = ( 0.3911290 0.3911290 0.7177419), wk = 0.0029940 k( 312) = ( 0.3870968 0.3870968 0.7258064), wk = 0.0029940 k( 313) = ( 0.3830645 0.3830645 0.7338710), wk = 0.0029940 k( 314) = ( 0.3790323 0.3790323 0.7419355), wk = 0.0029940 k( 315) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029940 k( 316) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029940 k( 317) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0029940 k( 318) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0029940 k( 319) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0029940 k( 320) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0029940 k( 321) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0029940 k( 322) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0029940 k( 323) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0029940 k( 324) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0029940 k( 325) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0029940 k( 326) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0029940 k( 327) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0029940 k( 328) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0029940 k( 329) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0029940 k( 330) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0029940 k( 331) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0029940 k( 332) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0029940 k( 333) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0029940 k( 334) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029940 Dense grid: 115603 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 17933 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 120, 36) NL pseudopotentials 0.09 Mb ( 60, 102) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3213) G-vector shells 0.01 Mb ( 678) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.26 Mb ( 120, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.11 Mb ( 102, 2, 36) The potential is recalculated from file : ./CdAgSb.save/charge-density.dat Starting wfc are 44 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.2 secs Computing kpt #: 2 total cpu time spent up to now is 4.7 secs Computing kpt #: 3 total cpu time spent up to now is 5.2 secs Computing kpt #: 4 total cpu time spent up to now is 5.5 secs Computing kpt #: 5 total cpu time spent up to now is 5.9 secs Computing kpt #: 6 total cpu time spent up to now is 6.3 secs Computing kpt #: 7 total cpu time spent up to now is 6.7 secs Computing kpt #: 8 total cpu time spent up to now is 7.1 secs Computing kpt #: 9 total cpu time spent up to now is 7.4 secs Computing kpt #: 10 total cpu time spent up to now is 7.8 secs Computing kpt #: 11 total cpu time spent up to now is 8.1 secs Computing kpt #: 12 total cpu time spent up to now is 8.5 secs Computing kpt #: 13 total cpu time spent up to now is 8.9 secs Computing kpt #: 14 total cpu time spent up to now is 9.3 secs Computing kpt #: 15 total cpu time spent up to now is 9.9 secs Computing kpt #: 16 total cpu time spent up to now is 10.3 secs Computing kpt #: 17 total cpu time spent up to now is 10.8 secs Computing kpt #: 18 total cpu time spent up to now is 11.3 secs Computing kpt #: 19 total cpu time spent up to now is 11.7 secs Computing kpt #: 20 total cpu time spent up to now is 12.1 secs Computing kpt #: 21 total cpu time spent up to now is 12.6 secs Computing kpt #: 22 total cpu time spent up to now is 13.1 secs Computing kpt #: 23 total cpu time spent up to now is 13.5 secs Computing kpt #: 24 total cpu time spent up to now is 13.9 secs Computing kpt #: 25 total cpu time spent up to now is 14.3 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 15.1 secs Computing kpt #: 28 total cpu time spent up to now is 15.4 secs Computing kpt #: 29 total cpu time spent up to now is 15.8 secs Computing kpt #: 30 total cpu time spent up to now is 16.3 secs Computing kpt #: 31 total cpu time spent up to now is 16.7 secs Computing kpt #: 32 total cpu time spent up to now is 17.1 secs Computing kpt #: 33 total cpu time spent up to now is 17.5 secs Computing kpt #: 34 total cpu time spent up to now is 17.9 secs Computing kpt #: 35 total cpu time spent up to now is 18.3 secs Computing kpt #: 36 total cpu time spent up to now is 18.7 secs Computing kpt #: 37 total cpu time spent up to now is 19.1 secs Computing kpt #: 38 total cpu time spent up to now is 19.5 secs Computing kpt #: 39 total cpu time spent up to now is 19.9 secs Computing kpt #: 40 total cpu time spent up to now is 20.4 secs Computing kpt #: 41 total cpu time spent up to now is 20.8 secs Computing kpt #: 42 total cpu time spent up to now is 21.3 secs Computing kpt #: 43 total cpu time spent up to now is 21.7 secs Computing kpt #: 44 total cpu time spent up to now is 22.1 secs Computing kpt #: 45 total cpu time spent up to now is 22.4 secs Computing kpt #: 46 total cpu time spent up to now is 22.8 secs Computing kpt #: 47 total cpu time spent up to now is 23.2 secs Computing kpt #: 48 total cpu time spent up to now is 23.6 secs Computing kpt #: 49 total cpu time spent up to now is 24.0 secs Computing kpt #: 50 total cpu time spent up to now is 24.3 secs Computing kpt #: 51 total cpu time spent up to now is 24.7 secs Computing kpt #: 52 total cpu time spent up to now is 25.1 secs Computing kpt #: 53 total cpu time spent up to now is 25.4 secs Computing kpt #: 54 total cpu time spent up to now is 25.8 secs Computing kpt #: 55 total cpu time spent up to now is 26.2 secs Computing kpt #: 56 total cpu time spent up to now is 26.6 secs Computing kpt #: 57 total cpu time spent up to now is 27.0 secs Computing kpt #: 58 total cpu time spent up to now is 27.4 secs Computing kpt #: 59 total cpu time spent up to now is 27.9 secs Computing kpt #: 60 total cpu time spent up to now is 28.3 secs Computing kpt #: 61 total cpu time spent up to now is 28.7 secs Computing kpt #: 62 total cpu time spent up to now is 29.0 secs Computing kpt #: 63 total cpu time spent up to now is 29.4 secs Computing kpt #: 64 total cpu time spent up to now is 29.8 secs Computing kpt #: 65 total cpu time spent up to now is 30.1 secs Computing kpt #: 66 total cpu time spent up to now is 30.5 secs Computing kpt #: 67 total cpu time spent up to now is 30.9 secs Computing kpt #: 68 total cpu time spent up to now is 31.3 secs Computing kpt #: 69 total cpu time spent up to now is 31.6 secs Computing kpt #: 70 total cpu time spent up to now is 32.0 secs Computing kpt #: 71 total cpu time spent up to now is 32.3 secs Computing kpt #: 72 total cpu time spent up to now is 32.7 secs Computing kpt #: 73 total cpu time spent up to now is 33.0 secs Computing kpt #: 74 total cpu time spent up to now is 33.4 secs Computing kpt #: 75 total cpu time spent up to now is 33.8 secs Computing kpt #: 76 total cpu time spent up to now is 34.1 secs Computing kpt #: 77 total cpu time spent up to now is 34.5 secs Computing kpt #: 78 total cpu time spent up to now is 34.8 secs Computing kpt #: 79 total cpu time spent up to now is 35.1 secs Computing kpt #: 80 total cpu time spent up to now is 35.5 secs Computing kpt #: 81 total cpu time spent up to now is 35.8 secs Computing kpt #: 82 total cpu time spent up to now is 36.2 secs Computing kpt #: 83 total cpu time spent up to now is 36.6 secs Computing kpt #: 84 total cpu time spent up to now is 36.9 secs Computing kpt #: 85 total cpu time spent up to now is 37.3 secs Computing kpt #: 86 total cpu time spent up to now is 37.6 secs Computing kpt #: 87 total cpu time spent up to now is 38.0 secs Computing kpt #: 88 total cpu time spent up to now is 38.4 secs Computing kpt #: 89 total cpu time spent up to now is 38.8 secs Computing kpt #: 90 total cpu time spent up to now is 39.2 secs Computing kpt #: 91 total cpu time spent up to now is 39.6 secs Computing kpt #: 92 total cpu time spent up to now is 40.0 secs Computing kpt #: 93 total cpu time spent up to now is 40.4 secs Computing kpt #: 94 total cpu time spent up to now is 40.7 secs Computing kpt #: 95 total cpu time spent up to now is 41.1 secs Computing kpt #: 96 total cpu time spent up to now is 41.5 secs Computing kpt #: 97 total cpu time spent up to now is 41.9 secs Computing kpt #: 98 total cpu time spent up to now is 42.3 secs Computing kpt #: 99 total cpu time spent up to now is 42.6 secs Computing kpt #: 100 total cpu time spent up to now is 43.0 secs Computing kpt #: 101 total cpu time spent up to now is 43.4 secs Computing kpt #: 102 total cpu time spent up to now is 43.8 secs Computing kpt #: 103 total cpu time spent up to now is 44.2 secs Computing kpt #: 104 total cpu time spent up to now is 44.6 secs Computing kpt #: 105 total cpu time spent up to now is 44.9 secs Computing kpt #: 106 total cpu time spent up to now is 45.4 secs Computing kpt #: 107 total cpu time spent up to now is 45.7 secs Computing kpt #: 108 total cpu time spent up to now is 46.2 secs Computing kpt #: 109 total cpu time spent up to now is 46.5 secs Computing kpt #: 110 total cpu time spent up to now is 46.9 secs Computing kpt #: 111 total cpu time spent up to now is 47.2 secs Computing kpt #: 112 total cpu time spent up to now is 47.6 secs Computing kpt #: 113 total cpu time spent up to now is 48.0 secs Computing kpt #: 114 total cpu time spent up to now is 48.3 secs Computing kpt #: 115 total cpu time spent up to now is 48.6 secs Computing kpt #: 116 total cpu time spent up to now is 49.0 secs Computing kpt #: 117 total cpu time spent up to now is 49.4 secs Computing kpt #: 118 total cpu time spent up to now is 49.8 secs Computing kpt #: 119 total cpu time spent up to now is 50.2 secs Computing kpt #: 120 total cpu time spent up to now is 50.5 secs Computing kpt #: 121 total cpu time spent up to now is 50.9 secs Computing kpt #: 122 total cpu time spent up to now is 51.2 secs Computing kpt #: 123 total cpu time spent up to now is 51.6 secs Computing kpt #: 124 total cpu time spent up to now is 52.0 secs Computing kpt #: 125 total cpu time spent up to now is 52.3 secs Computing kpt #: 126 total cpu time spent up to now is 52.7 secs Computing kpt #: 127 total cpu time spent up to now is 53.0 secs Computing kpt #: 128 total cpu time spent up to now is 53.4 secs Computing kpt #: 129 total cpu time spent up to now is 53.8 secs Computing kpt #: 130 total cpu time spent up to now is 54.2 secs Computing kpt #: 131 total cpu time spent up to now is 54.6 secs Computing kpt #: 132 total cpu time spent up to now is 54.9 secs Computing kpt #: 133 total cpu time spent up to now is 55.3 secs Computing kpt #: 134 total cpu time spent up to now is 55.8 secs Computing kpt #: 135 total cpu time spent up to now is 56.2 secs Computing kpt #: 136 total cpu time spent up to now is 56.6 secs Computing kpt #: 137 total cpu time spent up to now is 57.0 secs Computing kpt #: 138 total cpu time spent up to now is 57.3 secs Computing kpt #: 139 total cpu time spent up to now is 57.7 secs Computing kpt #: 140 total cpu time spent up to now is 58.1 secs Computing kpt #: 141 total cpu time spent up to now is 58.4 secs Computing kpt #: 142 total cpu time spent up to now is 58.8 secs Computing kpt #: 143 total cpu time spent up to now is 59.2 secs Computing kpt #: 144 total cpu time spent up to now is 59.6 secs Computing kpt #: 145 total cpu time spent up to now is 60.0 secs Computing kpt #: 146 total cpu time spent up to now is 60.4 secs Computing kpt #: 147 total cpu time spent up to now is 60.8 secs Computing kpt #: 148 total cpu time spent up to now is 61.2 secs Computing kpt #: 149 total cpu time spent up to now is 61.6 secs Computing kpt #: 150 total cpu time spent up to now is 62.0 secs Computing kpt #: 151 total cpu time spent up to now is 62.3 secs Computing kpt #: 152 total cpu time spent up to now is 62.7 secs Computing kpt #: 153 total cpu time spent up to now is 63.1 secs Computing kpt #: 154 total cpu time spent up to now is 63.5 secs Computing kpt #: 155 total cpu time spent up to now is 63.9 secs Computing kpt #: 156 total cpu time spent up to now is 64.2 secs Computing kpt #: 157 total cpu time spent up to now is 64.6 secs Computing kpt #: 158 total cpu time spent up to now is 65.0 secs Computing kpt #: 159 total cpu time spent up to now is 65.4 secs Computing kpt #: 160 total cpu time spent up to now is 65.8 secs Computing kpt #: 161 total cpu time spent up to now is 66.1 secs Computing kpt #: 162 total cpu time spent up to now is 66.6 secs Computing kpt #: 163 total cpu time spent up to now is 66.9 secs Computing kpt #: 164 total cpu time spent up to now is 67.3 secs Computing kpt #: 165 total cpu time spent up to now is 67.7 secs Computing kpt #: 166 total cpu time spent up to now is 68.1 secs Computing kpt #: 167 total cpu time spent up to now is 68.5 secs Computing kpt #: 168 total cpu time spent up to now is 68.8 secs Computing kpt #: 169 total cpu time spent up to now is 69.2 secs Computing kpt #: 170 total cpu time spent up to now is 69.6 secs Computing kpt #: 171 total cpu time spent up to now is 70.0 secs Computing kpt #: 172 total cpu time spent up to now is 70.3 secs Computing kpt #: 173 total cpu time spent up to now is 70.7 secs Computing kpt #: 174 total cpu time spent up to now is 71.1 secs Computing kpt #: 175 total cpu time spent up to now is 71.4 secs Computing kpt #: 176 total cpu time spent up to now is 71.8 secs Computing kpt #: 177 total cpu time spent up to now is 72.2 secs Computing kpt #: 178 total cpu time spent up to now is 72.6 secs Computing kpt #: 179 total cpu time spent up to now is 72.9 secs Computing kpt #: 180 total cpu time spent up to now is 73.2 secs Computing kpt #: 181 total cpu time spent up to now is 73.6 secs Computing kpt #: 182 total cpu time spent up to now is 74.0 secs Computing kpt #: 183 total cpu time spent up to now is 74.3 secs Computing kpt #: 184 total cpu time spent up to now is 74.7 secs Computing kpt #: 185 total cpu time spent up to now is 75.1 secs Computing kpt #: 186 total cpu time spent up to now is 75.4 secs Computing kpt #: 187 total cpu time spent up to now is 75.8 secs Computing kpt #: 188 total cpu time spent up to now is 76.1 secs Computing kpt #: 189 total cpu time spent up to now is 76.4 secs Computing kpt #: 190 total cpu time spent up to now is 76.7 secs Computing kpt #: 191 total cpu time spent up to now is 77.1 secs Computing kpt #: 192 total cpu time spent up to now is 77.4 secs Computing kpt #: 193 total cpu time spent up to now is 77.7 secs Computing kpt #: 194 total cpu time spent up to now is 78.1 secs Computing kpt #: 195 total cpu time spent up to now is 78.4 secs Computing kpt #: 196 total cpu time spent up to now is 78.7 secs Computing kpt #: 197 total cpu time spent up to now is 79.0 secs Computing kpt #: 198 total cpu time spent up to now is 79.4 secs Computing kpt #: 199 total cpu time spent up to now is 79.7 secs Computing kpt #: 200 total cpu time spent up to now is 80.1 secs Computing kpt #: 201 total cpu time spent up to now is 80.5 secs Computing kpt #: 202 total cpu time spent up to now is 80.8 secs Computing kpt #: 203 total cpu time spent up to now is 81.1 secs Computing kpt #: 204 total cpu time spent up to now is 81.5 secs Computing kpt #: 205 total cpu time spent up to now is 81.8 secs Computing kpt #: 206 total cpu time spent up to now is 82.1 secs Computing kpt #: 207 total cpu time spent up to now is 82.6 secs Computing kpt #: 208 total cpu time spent up to now is 82.9 secs Computing kpt #: 209 total cpu time spent up to now is 83.2 secs Computing kpt #: 210 total cpu time spent up to now is 83.6 secs Computing kpt #: 211 total cpu time spent up to now is 84.0 secs Computing kpt #: 212 total cpu time spent up to now is 84.3 secs Computing kpt #: 213 total cpu time spent up to now is 84.7 secs Computing kpt #: 214 total cpu time spent up to now is 85.1 secs Computing kpt #: 215 total cpu time spent up to now is 85.5 secs Computing kpt #: 216 total cpu time spent up to now is 85.9 secs Computing kpt #: 217 total cpu time spent up to now is 86.3 secs Computing kpt #: 218 total cpu time spent up to now is 86.7 secs Computing kpt #: 219 total cpu time spent up to now is 87.0 secs Computing kpt #: 220 total cpu time spent up to now is 87.4 secs Computing kpt #: 221 total cpu time spent up to now is 87.8 secs Computing kpt #: 222 total cpu time spent up to now is 88.2 secs Computing kpt #: 223 total cpu time spent up to now is 88.6 secs Computing kpt #: 224 total cpu time spent up to now is 89.0 secs Computing kpt #: 225 total cpu time spent up to now is 89.4 secs Computing kpt #: 226 total cpu time spent up to now is 89.8 secs Computing kpt #: 227 total cpu time spent up to now is 90.2 secs Computing kpt #: 228 total cpu time spent up to now is 90.6 secs Computing kpt #: 229 total cpu time spent up to now is 91.0 secs Computing kpt #: 230 total cpu time spent up to now is 91.4 secs Computing kpt #: 231 total cpu time spent up to now is 91.8 secs Computing kpt #: 232 total cpu time spent up to now is 92.2 secs Computing kpt #: 233 total cpu time spent up to now is 92.6 secs Computing kpt #: 234 total cpu time spent up to now is 93.0 secs Computing kpt #: 235 total cpu time spent up to now is 93.3 secs Computing kpt #: 236 total cpu time spent up to now is 93.7 secs Computing kpt #: 237 total cpu time spent up to now is 94.0 secs Computing kpt #: 238 total cpu time spent up to now is 94.4 secs Computing kpt #: 239 total cpu time spent up to now is 94.7 secs Computing kpt #: 240 total cpu time spent up to now is 95.1 secs Computing kpt #: 241 total cpu time spent up to now is 95.4 secs Computing kpt #: 242 total cpu time spent up to now is 95.8 secs Computing kpt #: 243 total cpu time spent up to now is 96.1 secs Computing kpt #: 244 total cpu time spent up to now is 96.4 secs Computing kpt #: 245 total cpu time spent up to now is 96.8 secs Computing kpt #: 246 total cpu time spent up to now is 97.1 secs Computing kpt #: 247 total cpu time spent up to now is 97.4 secs Computing kpt #: 248 total cpu time spent up to now is 97.8 secs Computing kpt #: 249 total cpu time spent up to now is 98.1 secs Computing kpt #: 250 total cpu time spent up to now is 98.4 secs Computing kpt #: 251 total cpu time spent up to now is 98.8 secs Computing kpt #: 252 total cpu time spent up to now is 99.1 secs Computing kpt #: 253 total cpu time spent up to now is 99.5 secs Computing kpt #: 254 total cpu time spent up to now is 99.8 secs Computing kpt #: 255 total cpu time spent up to now is 100.2 secs Computing kpt #: 256 total cpu time spent up to now is 100.6 secs Computing kpt #: 257 total cpu time spent up to now is 101.0 secs Computing kpt #: 258 total cpu time spent up to now is 101.4 secs Computing kpt #: 259 total cpu time spent up to now is 101.8 secs Computing kpt #: 260 total cpu time spent up to now is 102.2 secs Computing kpt #: 261 total cpu time spent up to now is 102.6 secs Computing kpt #: 262 total cpu time spent up to now is 103.0 secs Computing kpt #: 263 total cpu time spent up to now is 103.3 secs Computing kpt #: 264 total cpu time spent up to now is 103.7 secs Computing kpt #: 265 total cpu time spent up to now is 104.2 secs Computing kpt #: 266 total cpu time spent up to now is 104.6 secs Computing kpt #: 267 total cpu time spent up to now is 104.9 secs Computing kpt #: 268 total cpu time spent up to now is 105.3 secs Computing kpt #: 269 total cpu time spent up to now is 105.6 secs Computing kpt #: 270 total cpu time spent up to now is 105.9 secs Computing kpt #: 271 total cpu time spent up to now is 106.3 secs Computing kpt #: 272 total cpu time spent up to now is 106.6 secs Computing kpt #: 273 total cpu time spent up to now is 107.0 secs Computing kpt #: 274 total cpu time spent up to now is 107.4 secs Computing kpt #: 275 total cpu time spent up to now is 107.7 secs Computing kpt #: 276 total cpu time spent up to now is 108.0 secs Computing kpt #: 277 total cpu time spent up to now is 108.4 secs Computing kpt #: 278 total cpu time spent up to now is 108.7 secs Computing kpt #: 279 total cpu time spent up to now is 109.0 secs Computing kpt #: 280 total cpu time spent up to now is 109.4 secs Computing kpt #: 281 total cpu time spent up to now is 109.7 secs Computing kpt #: 282 total cpu time spent up to now is 110.0 secs Computing kpt #: 283 total cpu time spent up to now is 110.4 secs Computing kpt #: 284 total cpu time spent up to now is 110.7 secs Computing kpt #: 285 total cpu time spent up to now is 111.0 secs Computing kpt #: 286 total cpu time spent up to now is 111.4 secs Computing kpt #: 287 total cpu time spent up to now is 111.7 secs Computing kpt #: 288 total cpu time spent up to now is 112.0 secs Computing kpt #: 289 total cpu time spent up to now is 112.4 secs Computing kpt #: 290 total cpu time spent up to now is 112.7 secs Computing kpt #: 291 total cpu time spent up to now is 113.0 secs Computing kpt #: 292 total cpu time spent up to now is 113.4 secs Computing kpt #: 293 total cpu time spent up to now is 113.7 secs Computing kpt #: 294 total cpu time spent up to now is 114.0 secs Computing kpt #: 295 total cpu time spent up to now is 114.4 secs Computing kpt #: 296 total cpu time spent up to now is 114.8 secs Computing kpt #: 297 total cpu time spent up to now is 115.1 secs Computing kpt #: 298 total cpu time spent up to now is 115.5 secs Computing kpt #: 299 total cpu time spent up to now is 115.8 secs Computing kpt #: 300 total cpu time spent up to now is 116.2 secs Computing kpt #: 301 total cpu time spent up to now is 116.6 secs Computing kpt #: 302 total cpu time spent up to now is 117.0 secs Computing kpt #: 303 total cpu time spent up to now is 117.4 secs Computing kpt #: 304 total cpu time spent up to now is 117.8 secs Computing kpt #: 305 total cpu time spent up to now is 118.2 secs Computing kpt #: 306 total cpu time spent up to now is 118.6 secs Computing kpt #: 307 total cpu time spent up to now is 119.0 secs Computing kpt #: 308 total cpu time spent up to now is 119.3 secs Computing kpt #: 309 total cpu time spent up to now is 119.8 secs Computing kpt #: 310 total cpu time spent up to now is 120.1 secs Computing kpt #: 311 total cpu time spent up to now is 120.5 secs Computing kpt #: 312 total cpu time spent up to now is 120.9 secs Computing kpt #: 313 total cpu time spent up to now is 121.3 secs Computing kpt #: 314 total cpu time spent up to now is 121.6 secs Computing kpt #: 315 total cpu time spent up to now is 122.0 secs Computing kpt #: 316 total cpu time spent up to now is 122.4 secs Computing kpt #: 317 total cpu time spent up to now is 122.8 secs Computing kpt #: 318 total cpu time spent up to now is 123.2 secs Computing kpt #: 319 total cpu time spent up to now is 123.6 secs Computing kpt #: 320 total cpu time spent up to now is 124.0 secs Computing kpt #: 321 total cpu time spent up to now is 124.4 secs Computing kpt #: 322 total cpu time spent up to now is 124.8 secs Computing kpt #: 323 total cpu time spent up to now is 125.2 secs Computing kpt #: 324 total cpu time spent up to now is 125.6 secs Computing kpt #: 325 total cpu time spent up to now is 126.0 secs Computing kpt #: 326 total cpu time spent up to now is 126.4 secs Computing kpt #: 327 total cpu time spent up to now is 126.8 secs Computing kpt #: 328 total cpu time spent up to now is 127.2 secs Computing kpt #: 329 total cpu time spent up to now is 127.6 secs Computing kpt #: 330 total cpu time spent up to now is 128.0 secs Computing kpt #: 331 total cpu time spent up to now is 128.4 secs Computing kpt #: 332 total cpu time spent up to now is 128.8 secs Computing kpt #: 333 total cpu time spent up to now is 129.2 secs Computing kpt #: 334 total cpu time spent up to now is 129.6 secs ethr = 3.57E-08, avg # of iterations = 16.7 total cpu time spent up to now is 129.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2229 PWs) bands (ev): -0.4762 -0.4762 1.6536 1.6536 1.6536 1.6536 2.2910 2.2910 2.2910 2.2910 2.2946 2.2946 4.7671 4.7671 4.7671 4.7671 4.9563 4.9563 5.8787 5.8787 5.8787 5.8787 10.3324 10.3324 11.5630 11.5630 12.1577 12.1577 12.1577 12.1577 15.0357 15.0357 15.4372 15.4372 15.4372 15.4372 k = 0.0100-0.0058 0.0082 ( 2229 PWs) bands (ev): -0.4750 -0.4750 1.6520 1.6520 1.6551 1.6551 2.2877 2.2877 2.2924 2.2924 2.2964 2.2964 4.7652 4.7652 4.7690 4.7690 4.9563 4.9563 5.8780 5.8780 5.8790 5.8790 10.3265 10.3265 11.5628 11.5628 12.1509 12.1509 12.1616 12.1616 15.0353 15.0353 15.4307 15.4307 15.4398 15.4398 k = 0.0200-0.0115 0.0163 ( 2229 PWs) bands (ev): -0.4711 -0.4711 1.6504 1.6504 1.6566 1.6566 2.2838 2.2838 2.2929 2.2929 2.2996 2.2996 4.7629 4.7629 4.7709 4.7709 4.9563 4.9563 5.8768 5.8768 5.8789 5.8789 10.3091 10.3091 11.5614 11.5614 12.1311 12.1311 12.1735 12.1735 15.0326 15.0326 15.4132 15.4132 15.4477 15.4477 k = 0.0300-0.0173 0.0245 ( 2229 PWs) bands (ev): -0.4647 -0.4647 1.6487 1.6487 1.6580 1.6580 2.2797 2.2797 2.2935 2.2935 2.3028 2.3028 4.7601 4.7601 4.7731 4.7731 4.9564 4.9564 5.8753 5.8753 5.8784 5.8784 10.2815 10.2815 11.5559 11.5559 12.0986 12.0986 12.1951 12.1951 15.0231 15.0231 15.3907 15.3907 15.4609 15.4609 k = 0.0400-0.0231 0.0327 ( 2221 PWs) bands (ev): -0.4557 -0.4557 1.6471 1.6471 1.6594 1.6594 2.2756 2.2756 2.2942 2.2942 2.3060 2.3060 4.7566 4.7566 4.7757 4.7757 4.9566 4.9566 5.8733 5.8733 5.8775 5.8775 10.2453 10.2453 11.5432 11.5432 12.0543 12.0543 12.2281 12.2281 14.9993 14.9993 15.3722 15.3722 15.4796 15.4796 k = 0.0500-0.0289 0.0408 ( 2217 PWs) bands (ev): -0.4443 -0.4443 1.6454 1.6454 1.6608 1.6608 2.2713 2.2713 2.2952 2.2952 2.3088 2.3088 4.7524 4.7524 4.7788 4.7788 4.9572 4.9572 5.8709 5.8709 5.8762 5.8762 10.2021 10.2021 11.5204 11.5204 11.9990 11.9990 12.2732 12.2732 14.9548 14.9548 15.3665 15.3665 15.5041 15.5041 k = 0.0600-0.0346 0.0490 ( 2213 PWs) bands (ev): -0.4303 -0.4303 1.6436 1.6436 1.6620 1.6620 2.2670 2.2670 2.2963 2.2963 2.3114 2.3114 4.7473 4.7473 4.7825 4.7825 4.9583 4.9583 5.8679 5.8679 5.8745 5.8745 10.1537 10.1537 11.4865 11.4865 11.9339 11.9339 12.3297 12.3297 14.8883 14.8883 15.3767 15.3767 15.5345 15.5345 k = 0.0700-0.0404 0.0572 ( 2209 PWs) bands (ev): -0.4139 -0.4139 1.6419 1.6419 1.6632 1.6632 2.2627 2.2627 2.2975 2.2975 2.3138 2.3138 4.7413 4.7413 4.7866 4.7866 4.9599 4.9599 5.8645 5.8645 5.8725 5.8725 10.1014 10.1014 11.4412 11.4412 11.8601 11.8601 12.3956 12.3956 14.8041 14.8041 15.4005 15.4005 15.5710 15.5710 k = 0.0800-0.0462 0.0653 ( 2209 PWs) bands (ev): -0.3952 -0.3952 1.6401 1.6401 1.6643 1.6643 2.2584 2.2584 2.2989 2.2989 2.3159 2.3159 4.7343 4.7343 4.7914 4.7914 4.9622 4.9622 5.8606 5.8606 5.8703 5.8703 10.0464 10.0464 11.3856 11.3856 11.7787 11.7787 12.4676 12.4676 14.7081 14.7081 15.4342 15.4342 15.6137 15.6137 k = 0.0900-0.0520 0.0735 ( 2209 PWs) bands (ev): -0.3741 -0.3741 1.6384 1.6384 1.6654 1.6654 2.2542 2.2542 2.3005 2.3005 2.3178 2.3178 4.7263 4.7263 4.7967 4.7967 4.9653 4.9653 5.8561 5.8561 5.8678 5.8678 9.9897 9.9897 11.3207 11.3207 11.6908 11.6908 12.5420 12.5420 14.6060 14.6060 15.4749 15.4749 15.6625 15.6625 k = 0.1000-0.0577 0.0816 ( 2209 PWs) bands (ev): -0.3508 -0.3508 1.6368 1.6368 1.6663 1.6663 2.2502 2.2502 2.3022 2.3022 2.3194 2.3194 4.7174 4.7174 4.8027 4.8027 4.9693 4.9693 5.8509 5.8509 5.8651 5.8651 9.9318 9.9318 11.2478 11.2478 11.5974 11.5974 12.6138 12.6138 14.5036 14.5036 15.5205 15.5205 15.7172 15.7172 k = 0.1100-0.0635 0.0898 ( 2205 PWs) bands (ev): -0.3254 -0.3254 1.6353 1.6353 1.6673 1.6673 2.2464 2.2464 2.3040 2.3040 2.3209 2.3209 4.7077 4.7077 4.8093 4.8093 4.9743 4.9743 5.8451 5.8451 5.8623 5.8623 9.8732 9.8732 11.1682 11.1682 11.4994 11.4994 12.6772 12.6772 14.4069 14.4069 15.5697 15.5697 15.7773 15.7773 k = 0.1200-0.0693 0.0980 ( 2201 PWs) bands (ev): -0.2979 -0.2979 1.6341 1.6341 1.6682 1.6682 2.2428 2.2428 2.3058 2.3058 2.3222 2.3222 4.6973 4.6973 4.8166 4.8166 4.9803 4.9803 5.8388 5.8388 5.8593 5.8593 9.8142 9.8142 11.0829 11.0829 11.3976 11.3976 12.7252 12.7252 14.3231 14.3231 15.6212 15.6212 15.8423 15.8423 k = 0.1300-0.0751 0.1061 ( 2213 PWs) bands (ev): -0.2685 -0.2685 1.6329 1.6329 1.6689 1.6689 2.2394 2.2394 2.3074 2.3074 2.3233 2.3233 4.6862 4.6862 4.8246 4.8246 4.9872 4.9872 5.8317 5.8317 5.8561 5.8561 9.7550 9.7550 10.9927 10.9927 11.2927 11.2927 12.7499 12.7499 14.2595 14.2595 15.6710 15.6710 15.8798 15.8798 k = 0.1400-0.0808 0.1143 ( 2213 PWs) bands (ev): -0.2373 -0.2373 1.6321 1.6321 1.6696 1.6696 2.2365 2.2365 2.3090 2.3090 2.3245 2.3245 4.6748 4.6748 4.8333 4.8333 4.9953 4.9953 5.8240 5.8240 5.8529 5.8529 9.6955 9.6955 10.8985 10.8985 11.1855 11.1855 12.7442 12.7442 14.2226 14.2226 15.6989 15.6989 15.8216 15.8216 k = 0.1500-0.0866 0.1225 ( 2213 PWs) bands (ev): -0.2044 -0.2044 1.6318 1.6318 1.6702 1.6702 2.2340 2.2340 2.3104 2.3104 2.3259 2.3259 4.6630 4.6630 4.8427 4.8427 5.0044 5.0044 5.8156 5.8156 5.8496 5.8496 9.6356 9.6356 10.8011 10.8011 11.0764 11.0764 12.7046 12.7046 14.2146 14.2146 15.6637 15.6637 15.8423 15.8423 k = 0.1600-0.0924 0.1306 ( 2221 PWs) bands (ev): -0.1701 -0.1701 1.6319 1.6319 1.6706 1.6706 2.2319 2.2319 2.3113 2.3113 2.3273 2.3273 4.6511 4.6511 4.8527 4.8527 5.0145 5.0145 5.8066 5.8066 5.8462 5.8462 9.5753 9.5753 10.7011 10.7011 10.9659 10.9659 12.6326 12.6326 14.2322 14.2322 15.6101 15.6101 15.9011 15.9011 k = 0.1700-0.0981 0.1388 ( 2225 PWs) bands (ev): -0.1345 -0.1345 1.6326 1.6326 1.6711 1.6711 2.2304 2.2304 2.3119 2.3119 2.3292 2.3292 4.6391 4.6391 4.8635 4.8635 5.0257 5.0257 5.7970 5.7970 5.8427 5.8427 9.5142 9.5142 10.5989 10.5989 10.8545 10.8545 12.5336 12.5336 14.2672 14.2672 15.5692 15.5692 15.9703 15.9703 k = 0.1800-0.1039 0.1470 ( 2225 PWs) bands (ev): -0.0978 -0.0978 1.6342 1.6342 1.6714 1.6714 2.2297 2.2297 2.3120 2.3120 2.3314 2.3314 4.6273 4.6273 4.8751 4.8751 5.0379 5.0379 5.7868 5.7868 5.8393 5.8393 9.4520 9.4520 10.4952 10.4952 10.7427 10.7427 12.4144 12.4144 14.3092 14.3092 15.5498 15.5498 16.0451 16.0451 k = 0.1900-0.1097 0.1551 ( 2225 PWs) bands (ev): -0.0603 -0.0603 1.6366 1.6366 1.6717 1.6717 2.2298 2.2298 2.3118 2.3118 2.3338 2.3338 4.6158 4.6158 4.8873 4.8873 5.0511 5.0511 5.7760 5.7760 5.8358 5.8358 9.3885 9.3885 10.3903 10.3903 10.6307 10.6307 12.2815 12.2815 14.3480 14.3480 15.5573 15.5573 16.1245 16.1245 k = 0.2000-0.1155 0.1633 ( 2225 PWs) bands (ev): -0.0222 -0.0222 1.6400 1.6400 1.6719 1.6719 2.2307 2.2307 2.3113 2.3113 2.3366 2.3366 4.6046 4.6046 4.9003 4.9003 5.0653 5.0653 5.7646 5.7646 5.8323 5.8323 9.3230 9.3230 10.2847 10.2847 10.5189 10.5189 12.1402 12.1402 14.3760 14.3760 15.5950 15.5950 16.2080 16.2080 k = 0.2100-0.1212 0.1715 ( 2225 PWs) bands (ev): 0.0162 0.0162 1.6446 1.6446 1.6720 1.6720 2.2327 2.2327 2.3105 2.3105 2.3396 2.3396 4.5938 4.5938 4.9139 4.9139 5.0804 5.0804 5.7527 5.7527 5.8289 5.8289 9.2553 9.2553 10.1787 10.1787 10.4077 10.4077 11.9945 11.9945 14.3891 14.3891 15.6635 15.6635 16.2954 16.2954 k = 0.2200-0.1270 0.1796 ( 2229 PWs) bands (ev): 0.0546 0.0546 1.6503 1.6503 1.6720 1.6720 2.2358 2.2358 2.3094 2.3094 2.3426 2.3426 4.5835 4.5835 4.9281 4.9281 5.0964 5.0964 5.7402 5.7402 5.8256 5.8256 9.1846 9.1846 10.0726 10.0726 10.2971 10.2971 11.8476 11.8476 14.3874 14.3874 15.7600 15.7600 16.3866 16.3866 k = 0.2300-0.1328 0.1878 ( 2229 PWs) bands (ev): 0.0927 0.0927 1.6575 1.6575 1.6720 1.6720 2.2404 2.2404 2.3083 2.3083 2.3459 2.3459 4.5738 4.5738 4.9430 4.9430 5.1133 5.1133 5.7273 5.7273 5.8223 5.8223 9.1106 9.1106 9.9668 9.9668 10.1876 10.1876 11.7021 11.7021 14.3732 14.3732 15.8799 15.8799 16.4817 16.4817 k = 0.2400-0.1386 0.1960 ( 2221 PWs) bands (ev): 0.1302 0.1302 1.6657 1.6657 1.6725 1.6725 2.2466 2.2466 2.3073 2.3073 2.3492 2.3492 4.5648 4.5648 4.9585 4.9585 5.1311 5.1311 5.7141 5.7141 5.8191 5.8191 9.0328 9.0328 9.8615 9.8615 10.0794 10.0794 11.5599 11.5599 14.3499 14.3499 16.0184 16.0184 16.5806 16.5806 k = 0.2500-0.1443 0.2041 ( 2221 PWs) bands (ev): 0.1667 0.1667 1.6702 1.6702 1.6780 1.6780 2.2543 2.2543 2.3063 2.3063 2.3526 2.3526 4.5564 4.5564 4.9744 4.9744 5.1496 5.1496 5.7004 5.7004 5.8160 5.8160 8.9506 8.9506 9.7569 9.7569 9.9726 9.9726 11.4227 11.4227 14.3203 14.3203 16.1707 16.1707 16.6835 16.6835 k = 0.2600-0.1501 0.2123 ( 2221 PWs) bands (ev): 0.2019 0.2019 1.6704 1.6704 1.6893 1.6893 2.2638 2.2638 2.3057 2.3057 2.3560 2.3560 4.5487 4.5487 4.9907 4.9907 5.1687 5.1687 5.6864 5.6864 5.8131 5.8131 8.8638 8.8638 9.6534 9.6534 9.8675 9.8675 11.2918 11.2918 14.2870 14.2870 16.3331 16.3331 16.7906 16.7906 k = 0.2700-0.1559 0.2205 ( 2229 PWs) bands (ev): 0.2355 0.2355 1.6700 1.6700 1.7024 1.7024 2.2745 2.2745 2.3062 2.3062 2.3594 2.3594 4.5417 4.5417 5.0073 5.0073 5.1884 5.1884 5.6721 5.6721 5.8104 5.8104 8.7720 8.7720 9.5511 9.5511 9.7642 9.7642 11.1681 11.1681 14.2515 14.2515 16.5021 16.5021 16.9024 16.9024 k = 0.2800-0.1617 0.2286 ( 2233 PWs) bands (ev): 0.2672 0.2672 1.6694 1.6694 1.7170 1.7170 2.2844 2.2844 2.3106 2.3106 2.3628 2.3628 4.5354 4.5354 5.0241 5.0241 5.2086 5.2086 5.6579 5.6579 5.8079 5.8079 8.6753 8.6753 9.4502 9.4502 9.6629 9.6629 11.0525 11.0525 14.2153 14.2153 16.6745 16.6745 17.0198 17.0198 k = 0.2900-0.1674 0.2368 ( 2233 PWs) bands (ev): 0.2969 0.2969 1.6687 1.6687 1.7328 1.7328 2.2894 2.2894 2.3233 2.3233 2.3662 2.3662 4.5298 4.5298 5.0409 5.0409 5.2292 5.2292 5.6436 5.6436 5.8056 5.8056 8.5738 8.5738 9.3511 9.3511 9.5638 9.5638 10.9453 10.9453 14.1791 14.1791 16.8469 16.8469 17.1444 17.1444 k = 0.3000-0.1732 0.2449 ( 2233 PWs) bands (ev): 0.3242 0.3242 1.6680 1.6680 1.7493 1.7493 2.2904 2.2904 2.3439 2.3439 2.3696 2.3696 4.5249 4.5249 5.0575 5.0575 5.2499 5.2499 5.6294 5.6294 5.8036 5.8036 8.4678 8.4678 9.2538 9.2538 9.4671 9.4671 10.8469 10.8469 14.1435 14.1435 17.0151 17.0151 17.2785 17.2785 k = 0.3100-0.1790 0.2531 ( 2237 PWs) bands (ev): 0.3492 0.3492 1.6672 1.6672 1.7660 1.7660 2.2898 2.2898 2.3693 2.3693 2.3740 2.3740 4.5207 4.5207 5.0736 5.0736 5.2705 5.2705 5.6156 5.6156 5.8020 5.8020 8.3579 8.3579 9.1587 9.1587 9.3729 9.3729 10.7573 10.7573 14.1090 14.1090 17.1752 17.1752 17.4250 17.4250 k = 0.3200-0.1848 0.2613 ( 2245 PWs) bands (ev): 0.3716 0.3716 1.6663 1.6663 1.7827 1.7827 2.2887 2.2887 2.3758 2.3758 2.4023 2.4023 4.5172 4.5172 5.0889 5.0889 5.2908 5.2908 5.6024 5.6024 5.8007 5.8007 8.2447 8.2447 9.0658 9.0658 9.2815 9.2815 10.6761 10.6761 14.0758 14.0758 17.3247 17.3247 17.5847 17.5847 k = 0.3300-0.1905 0.2694 ( 2241 PWs) bands (ev): 0.3916 0.3916 1.6654 1.6654 1.7990 1.7990 2.2874 2.2874 2.3791 2.3791 2.4392 2.4392 4.5142 4.5142 5.1031 5.1031 5.3105 5.3105 5.5904 5.5904 5.7999 5.7999 8.1293 8.1293 8.9756 8.9756 9.1929 9.1929 10.6031 10.6031 14.0442 14.0442 17.4648 17.4648 17.7552 17.7552 k = 0.3400-0.1963 0.2776 ( 2233 PWs) bands (ev): 0.4091 0.4091 1.6646 1.6646 1.8147 1.8147 2.2861 2.2861 2.3822 2.3822 2.4813 2.4813 4.5118 4.5118 5.1156 5.1156 5.3293 5.3293 5.5798 5.5798 5.7996 5.7996 8.0126 8.0126 8.8881 8.8881 9.1075 9.1075 10.5378 10.5378 14.0143 14.0143 17.5981 17.5981 17.9323 17.9323 k = 0.3500-0.2021 0.2858 ( 2233 PWs) bands (ev): 0.4244 0.4244 1.6636 1.6636 1.8291 1.8291 2.2848 2.2848 2.3852 2.3852 2.5285 2.5285 4.5099 4.5099 5.1257 5.1257 5.3466 5.3466 5.5713 5.5713 5.7997 5.7997 7.8957 7.8957 8.8037 8.8037 9.0253 9.0253 10.4796 10.4796 13.9861 13.9861 17.7271 17.7271 18.1122 18.1122 k = 0.3600-0.2078 0.2939 ( 2237 PWs) bands (ev): 0.4374 0.4374 1.6625 1.6625 1.8423 1.8423 2.2833 2.2833 2.3880 2.3880 2.5806 2.5806 4.5084 4.5084 5.1328 5.1328 5.3622 5.3622 5.5654 5.5654 5.8005 5.8005 7.7798 7.7798 8.7226 8.7226 8.9467 8.9467 10.4279 10.4279 13.9597 13.9597 17.8532 17.8532 18.2914 18.2914 k = 0.3700-0.2136 0.3021 ( 2229 PWs) bands (ev): 0.4485 0.4485 1.6616 1.6616 1.8542 1.8542 2.2821 2.2821 2.3908 2.3908 2.6369 2.6369 4.5074 4.5074 5.1361 5.1361 5.3760 5.3760 5.5627 5.5627 5.8020 5.8020 7.6661 7.6661 8.6450 8.6450 8.8719 8.8719 10.3823 10.3823 13.9352 13.9352 17.9770 17.9770 18.4635 18.4635 k = 0.3800-0.2194 0.3103 ( 2237 PWs) bands (ev): 0.4577 0.4577 1.6606 1.6606 1.8645 1.8645 2.2808 2.2808 2.3933 2.3933 2.6970 2.6970 4.5067 4.5067 5.1348 5.1348 5.3879 5.3879 5.5630 5.5630 5.8041 5.8041 7.5557 7.5557 8.5713 8.5713 8.8011 8.8011 10.3421 10.3421 13.9125 13.9125 18.0984 18.0984 18.6076 18.6076 k = 0.3900-0.2252 0.3184 ( 2241 PWs) bands (ev): 0.4654 0.4654 1.6597 1.6597 1.8736 1.8736 2.2796 2.2796 2.3956 2.3956 2.7601 2.7601 4.5062 4.5062 5.1285 5.1285 5.3984 5.3984 5.5663 5.5663 5.8070 5.8070 7.4498 7.4498 8.5016 8.5016 8.7346 8.7346 10.3068 10.3068 13.8917 13.8917 18.2173 18.2173 18.7361 18.7361 k = 0.4000-0.2309 0.3266 ( 2249 PWs) bands (ev): 0.4716 0.4716 1.6588 1.6588 1.8814 1.8814 2.2784 2.2784 2.3978 2.3978 2.8253 2.8253 4.5060 4.5060 5.1168 5.1168 5.4080 5.4080 5.5717 5.5717 5.8107 5.8107 7.3497 7.3497 8.4365 8.4365 8.6726 8.6726 10.2760 10.2760 13.8728 13.8728 18.3329 18.3329 18.8604 18.8604 k = 0.4100-0.2367 0.3348 ( 2241 PWs) bands (ev): 0.4767 0.4767 1.6580 1.6580 1.8883 1.8883 2.2775 2.2775 2.3999 2.3999 2.8918 2.8918 4.5060 4.5060 5.1003 5.1003 5.4172 5.4172 5.5785 5.5785 5.8151 5.8151 7.2563 7.2563 8.3761 8.3761 8.6155 8.6155 10.2492 10.2492 13.8557 13.8557 18.4444 18.4444 18.9810 18.9810 k = 0.4200-0.2425 0.3429 ( 2241 PWs) bands (ev): 0.4807 0.4807 1.6572 1.6572 1.8941 1.8941 2.2766 2.2766 2.4017 2.4017 2.9580 2.9580 4.5060 4.5060 5.0793 5.0793 5.4262 5.4262 5.5856 5.5856 5.8202 5.8202 7.1707 7.1707 8.3207 8.3207 8.5634 8.5634 10.2262 10.2262 13.8405 13.8405 18.5508 18.5508 19.0969 19.0969 k = 0.4300-0.2483 0.3511 ( 2245 PWs) bands (ev): 0.4837 0.4837 1.6565 1.6565 1.8989 1.8989 2.2758 2.2758 2.4034 2.4034 3.0227 3.0227 4.5061 4.5061 5.0548 5.0548 5.4348 5.4348 5.5925 5.5925 5.8258 5.8258 7.0936 7.0936 8.2709 8.2709 8.5166 8.5166 10.2065 10.2065 13.8271 13.8271 18.6508 18.6508 19.2067 19.2067 k = 0.4400-0.2540 0.3593 ( 2244 PWs) bands (ev): 0.4861 0.4861 1.6558 1.6558 1.9030 1.9030 2.2751 2.2751 2.4048 2.4048 3.0845 3.0845 4.5063 4.5063 5.0282 5.0282 5.4431 5.4431 5.5986 5.5986 5.8317 5.8317 7.0259 7.0259 8.2268 8.2268 8.4755 8.4755 10.1900 10.1900 13.8155 13.8155 18.7428 18.7428 19.3088 19.3088 k = 0.4500-0.2598 0.3674 ( 2244 PWs) bands (ev): 0.4879 0.4879 1.6553 1.6553 1.9063 1.9063 2.2746 2.2746 2.4061 2.4061 3.1417 3.1417 4.5064 4.5064 5.0011 5.0011 5.4508 5.4508 5.6036 5.6036 5.8375 5.8375 6.9681 6.9681 8.1887 8.1887 8.4402 8.4402 10.1764 10.1764 13.8057 13.8057 18.8252 18.8252 19.4010 19.4010 k = 0.4600-0.2656 0.3756 ( 2240 PWs) bands (ev): 0.4893 0.4893 1.6549 1.6549 1.9089 1.9089 2.2741 2.2741 2.4071 2.4071 3.1923 3.1923 4.5066 4.5066 4.9751 4.9751 5.4575 5.4575 5.6076 5.6076 5.8429 5.8429 6.9205 6.9205 8.1572 8.1572 8.4110 8.4110 10.1654 10.1654 13.7978 13.7978 18.8962 18.8962 19.4813 19.4813 k = 0.4700-0.2714 0.3838 ( 2240 PWs) bands (ev): 0.4902 0.4902 1.6545 1.6545 1.9109 1.9109 2.2738 2.2738 2.4079 2.4079 3.2345 3.2345 4.5066 4.5066 4.9522 4.9522 5.4630 5.4630 5.6106 5.6106 5.8475 5.8475 6.8833 6.8833 8.1323 8.1323 8.3880 8.3880 10.1571 10.1571 13.7916 13.7916 18.9539 18.9539 19.5471 19.5471 k = 0.4800-0.2771 0.3919 ( 2248 PWs) bands (ev): 0.4908 0.4908 1.6542 1.6542 1.9121 1.9121 2.2734 2.2734 2.4084 2.4084 3.2663 3.2663 4.5066 4.5066 4.9341 4.9341 5.4671 5.4671 5.6125 5.6125 5.8511 5.8511 6.8567 6.8567 8.1143 8.1143 8.3715 8.3715 10.1512 10.1512 13.7872 13.7872 18.9966 18.9966 19.5962 19.5962 k = 0.4900-0.2829 0.4001 ( 2232 PWs) bands (ev): 0.4912 0.4912 1.6542 1.6542 1.9131 1.9131 2.2734 2.2734 2.4089 2.4089 3.2861 3.2861 4.5066 4.5066 4.9226 4.9226 5.4698 5.4698 5.6137 5.6137 5.8534 5.8534 6.8407 6.8407 8.1034 8.1034 8.3615 8.3615 10.1477 10.1477 13.7846 13.7846 19.0229 19.0229 19.6266 19.6266 k = 0.5000-0.2887 0.4082 ( 2232 PWs) bands (ev): 0.4913 0.4913 1.6542 1.6542 1.9134 1.9134 2.2734 2.2734 2.4090 2.4090 3.2929 3.2929 4.5066 4.5066 4.9187 4.9187 5.4706 5.4706 5.6140 5.6140 5.8542 5.8542 6.8354 6.8354 8.0998 8.0998 8.3582 8.3582 10.1466 10.1466 13.7837 13.7837 19.0318 19.0318 19.6369 19.6369 k = 0.5000-0.2887 0.4082 ( 2232 PWs) bands (ev): 0.4913 0.4913 1.6542 1.6542 1.9134 1.9134 2.2734 2.2734 2.4090 2.4090 3.2929 3.2929 4.5066 4.5066 4.9187 4.9187 5.4706 5.4706 5.6140 5.6140 5.8542 5.8542 6.8354 6.8354 8.0998 8.0998 8.3582 8.3582 10.1466 10.1466 13.7837 13.7837 19.0318 19.0318 19.6369 19.6369 k = 0.5000-0.2771 0.4164 ( 2244 PWs) bands (ev): 0.4906 0.4929 1.6538 1.6541 1.9101 1.9162 2.2704 2.2759 2.4062 2.4111 3.2894 3.2947 4.5070 4.5089 4.9113 4.9252 5.4708 5.4719 5.6072 5.6216 5.8534 5.8550 6.8321 6.8365 8.0933 8.0973 8.3474 8.3583 10.1535 10.1647 13.7873 13.7908 19.0055 19.0348 19.6127 19.6260 k = 0.5000-0.2656 0.4246 ( 2240 PWs) bands (ev): 0.4908 0.4955 1.6536 1.6541 1.9067 1.9188 2.2675 2.2784 2.4030 2.4127 3.2846 3.2952 4.5102 4.5142 4.9035 4.9311 5.4730 5.4747 5.6012 5.6301 5.8528 5.8560 6.8267 6.8356 8.0771 8.0858 8.3278 8.3480 10.1854 10.2070 13.8017 13.8087 18.9567 19.0102 19.5541 19.5896 k = 0.5000-0.2540 0.4327 ( 2240 PWs) bands (ev): 0.4920 0.4990 1.6533 1.6540 1.9030 1.9210 2.2645 2.2807 2.3991 2.4135 3.2784 3.2942 4.5162 4.5222 4.8953 4.9362 5.4772 5.4783 5.5956 5.6396 5.8523 5.8573 6.8192 6.8326 8.0502 8.0650 8.3026 8.3293 10.2407 10.2713 13.8267 13.8372 18.8828 18.9513 19.4713 19.5414 k = 0.5000-0.2425 0.4409 ( 2240 PWs) bands (ev): 0.4940 0.5034 1.6529 1.6536 1.8991 1.9229 2.2615 2.2827 2.3948 2.4138 3.2709 3.2919 4.5250 4.5329 4.8869 4.9404 5.4826 5.4834 5.5903 5.6503 5.8521 5.8590 6.8096 6.8276 8.0117 8.0341 8.2754 8.3055 10.3169 10.3549 13.8621 13.8762 18.7801 18.8530 19.3767 19.4921 k = 0.5000-0.2309 0.4491 ( 2236 PWs) bands (ev): 0.4969 0.5086 1.6525 1.6532 1.8951 1.9246 2.2585 2.2846 2.3901 2.4135 3.2622 3.2882 4.5364 4.5462 4.8784 4.9437 5.4872 5.4916 5.5853 5.6620 5.8523 5.8614 6.7981 6.8207 7.9619 7.9928 8.2488 8.2797 10.4113 10.4552 13.9077 13.9254 18.6465 18.7164 19.2804 19.4439 k = 0.5000-0.2194 0.4572 ( 2236 PWs) bands (ev): 0.5005 0.5147 1.6520 1.6525 1.8910 1.9258 2.2555 2.2861 2.3849 2.4125 3.2524 3.2835 4.5504 4.5620 4.8701 4.9463 5.4916 5.5015 5.5804 5.6743 5.8531 5.8648 6.7845 6.8120 7.9023 7.9419 8.2240 8.2542 10.5213 10.5696 13.9632 13.9846 18.4841 18.5485 19.1859 19.3906 k = 0.5000-0.2078 0.4654 ( 2242 PWs) bands (ev): 0.5049 0.5215 1.6514 1.6516 1.8867 1.9266 2.2527 2.2874 2.3792 2.4106 3.2416 3.2776 4.5667 4.5801 4.8620 4.9482 5.4955 5.5129 5.5752 5.6868 5.8547 5.8699 6.7692 6.8015 7.8353 7.8827 8.2010 8.2299 10.6445 10.6962 14.0282 14.0534 18.2979 18.3571 19.0924 19.3243 k = 0.5000-0.1963 0.4736 ( 2242 PWs) bands (ev): 0.5099 0.5289 1.6506 1.6509 1.8823 1.9271 2.2501 2.2885 2.3733 2.4082 3.2302 3.2709 4.5854 4.6004 4.8544 4.9496 5.4988 5.5253 5.5699 5.6988 5.8575 5.8773 6.7521 6.7895 7.7631 7.8172 8.1793 8.2071 10.7792 10.8332 14.1023 14.1314 18.0938 18.1491 18.9968 19.2409 k = 0.5000-0.1848 0.4817 ( 2240 PWs) bands (ev): 0.5156 0.5370 1.6494 1.6504 1.8780 1.9273 2.2478 2.2895 2.3671 2.4051 3.2181 3.2635 4.6062 4.6225 4.8477 4.9507 5.5013 5.5382 5.5640 5.7095 5.8619 5.8879 6.7336 6.7762 7.6876 7.7473 8.1588 8.1857 10.9236 10.9792 14.1850 14.2182 17.8770 17.9295 18.8962 19.1402 k = 0.5000-0.1732 0.4899 ( 2238 PWs) bands (ev): 0.5217 0.5456 1.6480 1.6498 1.8736 1.9270 2.2459 2.2902 2.3608 2.4014 3.2058 3.2555 4.6288 4.6460 4.8420 4.9517 5.5027 5.5510 5.5574 5.7179 5.8683 5.9024 6.7138 6.7617 7.6105 7.6746 8.1391 8.1655 11.0765 11.1333 14.2759 14.3134 17.6512 17.7016 18.7886 19.0242 k = 0.5000-0.1617 0.4981 ( 2236 PWs) bands (ev): 0.5283 0.5546 1.6464 1.6494 1.8693 1.9265 2.2444 2.2908 2.3542 2.3969 3.1932 3.2471 4.6530 4.6702 4.8381 4.9528 5.5030 5.5499 5.5632 5.7236 5.8773 5.9213 6.6929 6.7463 7.5328 7.6004 8.1202 8.1465 11.2371 11.2945 14.3746 14.4166 17.4192 17.4682 18.6730 18.8951 k = 0.5000-0.1501 0.5062 ( 2232 PWs) bands (ev): 0.5352 0.5639 1.6446 1.6489 1.8652 1.9256 2.2434 2.2912 2.3476 2.3918 3.1806 3.2385 4.6783 4.6940 4.8369 4.9545 5.5019 5.5412 5.5743 5.7265 5.8893 5.9444 6.6712 6.7302 7.4553 7.5258 8.1021 8.1285 11.4043 11.4620 14.4804 14.5273 17.1832 17.2310 18.5489 18.7548 k = 0.5000-0.1386 0.5144 ( 2232 PWs) bands (ev): 0.5422 0.5733 1.6427 1.6485 1.8611 1.9244 2.2429 2.2915 2.3409 2.3861 3.1682 3.2298 4.7044 4.7156 4.8399 4.9571 5.4994 5.5309 5.5838 5.7269 5.9046 5.9715 6.6491 6.7139 7.3789 7.4514 8.0850 8.1116 11.5776 11.6355 14.5929 14.6451 16.9447 16.9914 18.4167 18.6051 k = 0.5000-0.1270 0.5226 ( 2232 PWs) bands (ev): 0.5493 0.5828 1.6406 1.6480 1.8572 1.9230 2.2429 2.2916 2.3343 2.3798 3.1562 3.2213 4.7305 4.7327 4.8495 4.9611 5.4952 5.5189 5.5917 5.7251 5.9232 6.0020 6.6269 6.6975 7.3039 7.3780 8.0689 8.0958 11.7563 11.8142 14.7114 14.7695 16.7049 16.7506 18.2770 18.4476 k = 0.5000-0.1155 0.5307 ( 2228 PWs) bands (ev): 0.5564 0.5922 1.6384 1.6477 1.8536 1.9215 2.2436 2.2917 2.3279 2.3730 3.1448 3.2129 4.7438 4.7559 4.8669 4.9672 5.4892 5.5049 5.5978 5.7218 5.9451 6.0355 6.6048 6.6816 7.2309 7.3061 8.0539 8.0812 11.9401 11.9978 14.8353 14.9000 16.4651 16.5095 18.1308 18.2837 k = 0.5000-0.1039 0.5389 ( 2234 PWs) bands (ev): 0.5633 0.6012 1.6360 1.6473 1.8502 1.9197 2.2448 2.2916 2.3217 2.3656 3.1340 3.2049 4.7492 4.7795 4.8912 4.9763 5.4811 5.4887 5.6025 5.7174 5.9698 6.0713 6.5832 6.6664 7.1602 7.2361 8.0402 8.0679 12.1284 12.1858 14.9635 15.0362 16.2262 16.2689 17.9792 18.1149 k = 0.5000-0.0924 0.5471 ( 2238 PWs) bands (ev): 0.5699 0.6099 1.6337 1.6469 1.8470 1.9179 2.2466 2.2915 2.3157 2.3580 3.1240 3.1975 4.7510 4.8003 4.9204 4.9893 5.4702 5.4708 5.6058 5.7125 5.9968 6.1089 6.5624 6.6523 7.0923 7.1685 8.0277 8.0559 12.3207 12.3777 15.0945 15.1774 15.9901 16.0296 17.8235 17.9424 k = 0.5000-0.0808 0.5552 ( 2226 PWs) bands (ev): 0.5760 0.6180 1.6316 1.6468 1.8443 1.9162 2.2493 2.2915 2.3106 2.3503 3.1150 3.1907 4.7509 4.8175 4.9524 5.0067 5.4497 5.4583 5.6083 5.7075 6.0254 6.1481 6.5426 6.6398 7.0276 7.1038 8.0166 8.0452 12.5165 12.5732 15.2240 15.3226 15.7610 15.7930 17.6651 17.7674 k = 0.5000-0.0693 0.5634 ( 2222 PWs) bands (ev): 0.5817 0.6255 1.6294 1.6466 1.8419 1.9145 2.2524 2.2913 2.3058 2.3424 3.1071 3.1847 4.7499 4.8307 4.9857 5.0286 5.4269 5.4435 5.6100 5.7027 6.0547 6.1882 6.5238 6.6292 6.9666 7.0427 8.0069 8.0359 12.7151 12.7714 15.3248 15.4618 15.5658 15.5692 17.5055 17.5910 k = 0.5000-0.0577 0.5715 ( 2226 PWs) bands (ev): 0.5866 0.6320 1.6274 1.6464 1.8398 1.9129 2.2560 2.2910 2.3015 2.3344 3.1002 3.1793 4.7484 4.8403 5.0190 5.0541 5.4023 5.4268 5.6112 5.6983 6.0836 6.2286 6.5060 6.6210 6.9101 6.9860 7.9986 8.0280 12.9156 12.9714 15.2344 15.3190 15.5667 15.6344 17.3467 17.4145 k = 0.5000-0.0462 0.5797 ( 2226 PWs) bands (ev): 0.5908 0.6376 1.6256 1.6463 1.8380 1.9114 2.2601 2.2907 2.2981 2.3267 3.0945 3.1749 4.7469 4.8470 5.0510 5.0820 5.3763 5.4087 5.6120 5.6946 6.1109 6.2686 6.4889 6.6155 6.8589 6.9349 7.9919 8.0215 13.1163 13.1717 15.0281 15.0952 15.6879 15.7885 17.1913 17.2392 k = 0.5000-0.0346 0.5879 ( 2230 PWs) bands (ev): 0.5942 0.6420 1.6242 1.6462 1.8366 1.9102 2.2644 2.2901 2.2956 2.3194 3.0900 3.1713 4.7456 4.8515 5.0803 5.1109 5.3498 5.3906 5.6124 5.6916 6.1349 6.3073 6.4719 6.6131 6.8145 6.8912 7.9866 8.0165 13.3141 13.3689 14.8161 14.8784 15.8185 15.9447 17.0436 17.0675 k = 0.5000-0.0231 0.5960 ( 2238 PWs) bands (ev): 0.5966 0.6452 1.6231 1.6461 1.8355 1.9093 2.2686 2.2895 2.2940 2.3130 3.0867 3.1687 4.7446 4.8543 5.1048 5.1382 5.3244 5.3742 5.6127 5.6893 6.1539 6.3435 6.4541 6.6133 6.7788 6.8569 7.9828 8.0129 13.5014 13.5554 14.6170 14.6776 15.9397 16.0971 16.9039 16.9117 k = 0.5000-0.0115 0.6042 ( 2242 PWs) bands (ev): 0.5981 0.6471 1.6224 1.6460 1.8349 1.9087 2.2718 2.2889 2.2932 2.3084 3.0847 3.1671 4.7440 4.8558 5.1216 5.1601 5.3040 5.3622 5.6129 5.6880 6.1663 6.3754 6.4347 6.6151 6.7548 6.8348 7.9805 8.0107 13.6572 13.7103 14.4536 14.5141 16.0331 16.2313 16.7630 16.8122 k = 0.5000 0.0000 0.6124 ( 2244 PWs) bands (ev): 0.5986 0.6478 1.6221 1.6459 1.8347 1.9085 2.2732 2.2886 2.2929 2.3065 3.0840 3.1666 4.7438 4.8563 5.1277 5.1691 5.2954 5.3578 5.6129 5.6876 6.1706 6.3945 6.4201 6.6162 6.7461 6.8272 7.9797 8.0100 13.7261 13.7786 14.3822 14.4430 16.0703 16.2964 16.6957 16.7730 k = 0.5000 0.0000 0.6124 ( 2244 PWs) bands (ev): 0.5986 0.6478 1.6221 1.6459 1.8347 1.9085 2.2732 2.2886 2.2929 2.3065 3.0840 3.1666 4.7438 4.8563 5.1277 5.1691 5.2954 5.3578 5.6129 5.6876 6.1706 6.3945 6.4201 6.6162 6.7461 6.8272 7.9797 8.0100 13.7261 13.7786 14.3822 14.4430 16.0703 16.2964 16.6957 16.7730 k = 0.4931 0.0120 0.6124 ( 2239 PWs) bands (ev): 0.5985 0.6477 1.6222 1.6460 1.8348 1.9085 2.2724 2.2885 2.2929 2.3078 3.0835 3.1657 4.7431 4.8551 5.1242 5.1644 5.3004 5.3615 5.6125 5.6874 6.1681 6.3839 6.4230 6.6140 6.7500 6.8398 7.9840 8.0144 13.6894 13.7423 14.4168 14.4773 16.0544 16.2657 16.7325 16.7951 k = 0.4861 0.0241 0.6124 ( 2236 PWs) bands (ev): 0.5984 0.6472 1.6224 1.6461 1.8349 1.9083 2.2703 2.2884 2.2924 2.3112 3.0817 3.1630 4.7413 4.8520 5.1124 5.1551 5.3131 5.3712 5.6115 5.6866 6.1621 6.3656 6.4205 6.6014 6.7687 6.8709 7.9976 8.0282 13.5938 13.6470 14.5067 14.5667 16.0146 16.1985 16.8179 16.8536 k = 0.4792 0.0361 0.6124 ( 2232 PWs) bands (ev): 0.5982 0.6464 1.6226 1.6463 1.8351 1.9080 2.2671 2.2883 2.2918 2.3160 3.0791 3.1590 4.7385 4.8471 5.0925 5.1469 5.3296 5.3849 5.6097 5.6855 6.1539 6.3459 6.4111 6.5781 6.8026 6.9104 8.0216 8.0520 13.4639 13.5171 14.6272 14.6873 15.9637 16.1224 16.9229 16.9366 k = 0.4722 0.0481 0.6124 ( 2236 PWs) bands (ev): 0.5980 0.6454 1.6228 1.6465 1.8354 1.9076 2.2633 2.2883 2.2910 2.3216 3.0757 3.1536 4.7347 4.8407 5.0680 5.1406 5.3471 5.4009 5.6075 5.6842 6.1448 6.3262 6.3973 6.5492 6.8443 6.9521 8.0569 8.0864 13.3157 13.3686 14.7626 14.8235 15.9114 16.0489 17.0276 17.0425 k = 0.4653 0.0601 0.6124 ( 2227 PWs) bands (ev): 0.5978 0.6442 1.6232 1.6468 1.8358 1.9073 2.2591 2.2887 2.2904 2.3276 3.0719 3.1475 4.7303 4.8332 5.0420 5.1358 5.3645 5.4178 5.6050 5.6830 6.1356 6.3075 6.3812 6.5182 6.8880 6.9922 8.1041 8.1316 13.1574 13.2098 14.9039 14.9669 15.8645 15.9831 17.1313 17.1609 k = 0.4583 0.0722 0.6124 ( 2227 PWs) bands (ev): 0.5976 0.6428 1.6236 1.6471 1.8362 1.9068 2.2547 2.2891 2.2899 2.3337 3.0676 3.1405 4.7253 4.8247 5.0163 5.1320 5.3810 5.4349 5.6024 5.6821 6.1269 6.2899 6.3636 6.4868 6.9301 7.0284 8.1628 8.1874 12.9938 13.0455 15.0441 15.1117 15.8289 15.9285 17.2376 17.2816 k = 0.4514 0.0842 0.6124 ( 2227 PWs) bands (ev): 0.5974 0.6413 1.6240 1.6473 1.8367 1.9063 2.2502 2.2892 2.2900 2.3398 3.0632 3.1331 4.7199 4.8153 4.9920 5.1293 5.3960 5.4512 5.6000 5.6818 6.1189 6.2738 6.3455 6.4557 6.9689 7.0598 8.2324 8.2534 12.8280 12.8789 15.1745 15.2515 15.8125 15.8901 17.3445 17.4022 k = 0.4444 0.0962 0.6124 ( 2227 PWs) bands (ev): 0.5972 0.6398 1.6244 1.6476 1.8372 1.9058 2.2457 2.2887 2.2908 2.3458 3.0588 3.1255 4.7142 4.8052 4.9699 5.1276 5.4094 5.4662 5.5981 5.6822 6.1120 6.2591 6.3272 6.4254 7.0034 7.0858 8.3113 8.3285 12.6623 12.7125 15.2815 15.3757 15.8263 15.8789 17.4493 17.5210 k = 0.4375 0.1083 0.6124 ( 2235 PWs) bands (ev): 0.5971 0.6381 1.6247 1.6477 1.8377 1.9052 2.2413 2.2882 2.2916 2.3514 3.0544 3.1178 4.7085 4.7943 4.9502 5.1266 5.4210 5.4792 5.5971 5.6835 6.1062 6.2458 6.3091 6.3964 7.0335 7.1069 8.3974 8.4110 12.4991 12.5486 15.3509 15.4662 15.8795 15.9167 17.5495 17.6363 k = 0.4306 0.1203 0.6124 ( 2235 PWs) bands (ev): 0.5970 0.6365 1.6252 1.6480 1.8383 1.9047 2.2372 2.2879 2.2926 2.3567 3.0503 3.1103 4.7031 4.7829 4.9333 5.1264 5.4308 5.4897 5.5978 5.6858 6.1017 6.2340 6.2916 6.3690 7.0592 7.1235 8.4880 8.4991 12.3405 12.3893 15.3820 15.5098 15.9739 16.0141 17.6419 17.7458 k = 0.4236 0.1323 0.6124 ( 2243 PWs) bands (ev): 0.5970 0.6350 1.6255 1.6481 1.8388 1.9042 2.2333 2.2875 2.2934 2.3616 3.0465 3.1031 4.6981 4.7712 4.9193 5.1266 5.4388 5.4972 5.6003 5.6890 6.0985 6.2233 6.2750 6.3434 7.0808 7.1361 8.5803 8.5905 12.1889 12.2369 15.3885 15.5182 16.1050 16.1486 17.7218 17.8462 k = 0.4167 0.1443 0.6124 ( 2235 PWs) bands (ev): 0.5971 0.6335 1.6260 1.6484 1.8394 1.9038 2.2299 2.2873 2.2945 2.3662 3.0431 3.0965 4.6940 4.7594 4.9079 5.1273 5.4453 5.5018 5.6047 5.6929 6.0967 6.2139 6.2594 6.3203 7.0990 7.1456 8.6711 8.6822 12.0467 12.0942 15.3832 15.5105 16.2577 16.3015 17.7830 17.9314 k = 0.4097 0.1564 0.6124 ( 2241 PWs) bands (ev): 0.5971 0.6322 1.6263 1.6484 1.8399 1.9033 2.2269 2.2870 2.2953 2.3700 3.0401 3.0906 4.6907 4.7480 4.8990 5.1281 5.4503 5.5038 5.6104 5.6970 6.0960 6.2057 6.2448 6.2999 7.1141 7.1522 8.7576 8.7704 11.9169 11.9639 15.3735 15.4977 16.4210 16.4634 17.8160 17.9878 k = 0.4028 0.1684 0.6124 ( 2242 PWs) bands (ev): 0.5972 0.6310 1.6266 1.6486 1.8403 1.9029 2.2243 2.2868 2.2961 2.3733 3.0376 3.0854 4.6885 4.7373 4.8921 5.1290 5.4542 5.5041 5.6165 5.7011 6.0964 6.1987 6.2315 6.2830 7.1265 7.1565 8.8365 8.8512 11.8029 11.8495 15.3632 15.4846 16.5889 16.6291 17.8097 17.9857 k = 0.3958 0.1804 0.6124 ( 2243 PWs) bands (ev): 0.5973 0.6300 1.6269 1.6487 1.8407 1.9026 2.2223 2.2867 2.2967 2.3759 3.0357 3.0813 4.6873 4.7279 4.8872 5.1298 5.4570 5.5035 5.6223 5.7047 6.0977 6.1933 6.2196 6.2699 7.1365 7.1588 8.9039 8.9203 11.7084 11.7547 15.3541 15.4733 16.7566 16.7939 17.7581 17.9037 k = 0.3889 0.1925 0.6124 ( 2243 PWs) bands (ev): 0.5974 0.6293 1.6270 1.6487 1.8410 1.9024 2.2208 2.2866 2.2972 2.3778 3.0343 3.0783 4.6872 4.7203 4.8838 5.1305 5.4590 5.5026 5.6269 5.7076 6.0992 6.1895 6.2097 6.2607 7.1445 7.1593 8.9558 8.9736 11.6371 11.6832 15.3471 15.4648 16.9176 16.9515 17.6692 17.7763 k = 0.3819 0.2045 0.6124 ( 2249 PWs) bands (ev): 0.5974 0.6289 1.6271 1.6487 1.8412 1.9022 2.2198 2.2865 2.2974 2.3789 3.0335 3.0764 4.6875 4.7150 4.8818 5.1310 5.4601 5.5018 5.6299 5.7093 6.1005 6.1876 6.2026 6.2553 7.1506 7.1582 8.9887 9.0073 11.5927 11.6387 15.3427 15.4595 17.0561 17.0854 17.5695 17.6515 k = 0.3750 0.2165 0.6124 ( 2245 PWs) bands (ev): 0.5975 0.6287 1.6272 1.6488 1.8413 1.9022 2.2196 2.2865 2.2975 2.3793 3.0332 3.0758 4.6878 4.7132 4.8812 5.1311 5.4605 5.5016 5.6309 5.7100 6.1011 6.1872 6.2000 6.2536 7.1542 7.1562 8.9999 9.0188 11.5776 11.6235 15.3412 15.4577 17.1214 17.1467 17.5172 17.5912 k = 0.3750 0.2165 0.6124 ( 2245 PWs) bands (ev): 0.5975 0.6287 1.6272 1.6488 1.8413 1.9022 2.2196 2.2865 2.2975 2.3793 3.0332 3.0758 4.6878 4.7132 4.8812 5.1311 5.4605 5.5016 5.6309 5.7100 6.1011 6.1872 6.2000 6.2536 7.1542 7.1562 8.9999 9.0188 11.5776 11.6235 15.3412 15.4577 17.1214 17.1467 17.5172 17.5912 k = 0.3679 0.2124 0.6008 ( 2245 PWs) bands (ev): 0.6080 0.6396 1.6241 1.6485 1.8378 1.8959 2.2171 2.2837 2.2911 2.3751 3.0067 3.0462 4.6845 4.6996 4.9092 5.1554 5.4465 5.5026 5.6329 5.7017 6.1186 6.1524 6.1756 6.2625 7.1492 7.1519 9.0804 9.1004 11.6544 11.6984 15.4682 15.6065 17.0035 17.0132 17.4096 17.4939 k = 0.3608 0.2083 0.5893 ( 2249 PWs) bands (ev): 0.6184 0.6500 1.6208 1.6482 1.8344 1.8887 2.2147 2.2781 2.2875 2.3707 2.9790 3.0148 4.6787 4.6845 4.9359 5.1762 5.4337 5.5040 5.6333 5.6918 6.0673 6.1145 6.1960 6.3156 7.1506 7.1543 9.1638 9.1849 11.7290 11.7710 15.5750 15.7381 16.8833 16.8890 17.3249 17.4223 k = 0.3538 0.2043 0.5777 ( 2235 PWs) bands (ev): 0.6285 0.6598 1.6177 1.6481 1.8314 1.8808 2.2126 2.2710 2.2859 2.3665 2.9505 2.9819 4.6684 4.6708 4.9605 5.1912 5.4239 5.5061 5.6322 5.6799 6.0205 6.0587 6.2459 6.3724 7.1582 7.1632 9.2499 9.2721 11.8018 11.8416 15.6527 15.8400 16.7569 16.7758 17.2745 17.3852 k = 0.3467 0.2002 0.5662 ( 2235 PWs) bands (ev): 0.6381 0.6688 1.6144 1.6479 1.8285 1.8718 2.2103 2.2636 2.2845 2.3622 2.9211 2.9473 4.6510 4.6608 4.9822 5.1977 5.4191 5.5090 5.6295 5.6658 5.9820 6.0105 6.2987 6.4314 7.1719 7.1787 9.3386 9.3618 11.8730 11.9106 15.6939 15.8990 16.6331 16.6620 17.2691 17.3874 k = 0.3396 0.1961 0.5546 ( 2231 PWs) bands (ev): 0.6471 0.6768 1.6111 1.6478 1.8258 1.8619 2.2082 2.2562 2.2834 2.3579 2.8909 2.9115 4.6327 4.6487 5.0005 5.1948 5.4201 5.5127 5.6252 5.6493 5.9521 5.9708 6.3542 6.4921 7.1920 7.2008 9.4296 9.4538 11.9430 11.9784 15.6969 15.9083 16.5108 16.5460 17.3083 17.4197 k = 0.3325 0.1920 0.5430 ( 2231 PWs) bands (ev): 0.6551 0.6835 1.6078 1.6477 1.8232 1.8510 2.2062 2.2490 2.2824 2.3537 2.8601 2.8744 4.6136 4.6348 5.0150 5.1835 5.4260 5.5172 5.6195 5.6308 5.9303 5.9396 6.4122 6.5543 7.2186 7.2298 9.5228 9.5479 12.0122 12.0451 15.6661 15.8730 16.3891 16.4278 17.3625 17.4452 k = 0.3255 0.1879 0.5315 ( 2231 PWs) bands (ev): 0.6620 0.6888 1.6046 1.6477 1.8207 1.8392 2.2042 2.2420 2.2815 2.3494 2.8290 2.8366 4.5937 4.6191 5.0258 5.1665 5.4346 5.5222 5.6112 5.6131 5.9156 5.9163 6.4728 6.6177 7.2521 7.2657 9.6180 9.6441 12.0808 12.1113 15.6093 15.8049 16.2678 16.3083 17.3675 17.4154 k = 0.3184 0.1838 0.5199 ( 2243 PWs) bands (ev): 0.6676 0.6924 1.6013 1.6476 1.8182 1.8263 2.2021 2.2351 2.2807 2.3452 2.7976 2.7981 4.5734 4.6019 5.0329 5.1463 5.4433 5.5267 5.5921 5.6067 5.8995 5.9064 6.5359 6.6821 7.2928 7.3087 9.7149 9.7420 12.1491 12.1770 15.5342 15.7157 16.1473 16.1883 17.3049 17.3358 k = 0.3113 0.1797 0.5084 ( 2235 PWs) bands (ev): 0.6716 0.6941 1.5984 1.6477 1.8129 1.8160 2.2004 2.2287 2.2802 2.3412 2.7597 2.7664 4.5530 4.5836 5.0367 5.1251 5.4506 5.5284 5.5768 5.6012 5.8881 5.9015 6.6018 6.7476 7.3410 7.3588 9.8135 9.8414 12.2173 12.2426 15.4471 15.6136 16.0281 16.0690 17.2119 17.2351 k = 0.3042 0.1757 0.4968 ( 2245 PWs) bands (ev): 0.6736 0.6935 1.5955 1.6478 1.7985 1.8134 2.1985 2.2224 2.2798 2.3372 2.7213 2.7353 4.5327 4.5644 5.0377 5.1040 5.4550 5.5221 5.5703 5.5974 5.8806 5.8993 6.6703 6.8140 7.3967 7.4160 9.9133 9.9423 12.2858 12.3082 15.3522 15.5041 15.9111 15.9511 17.1089 17.1271 k = 0.2972 0.1716 0.4853 ( 2247 PWs) bands (ev): 0.6734 0.6906 1.5928 1.6480 1.7838 1.8109 2.1968 2.2166 2.2796 2.3333 2.6837 2.7047 4.5129 4.5448 5.0365 5.0842 5.4560 5.5079 5.5729 5.5957 5.8759 5.8988 6.7414 6.8815 7.4601 7.4801 10.0143 10.0442 12.3546 12.3740 15.2527 15.3902 15.7967 15.8353 17.0031 17.0169 k = 0.2901 0.1675 0.4737 ( 2243 PWs) bands (ev): 0.6707 0.6850 1.5905 1.6483 1.7687 1.8081 2.1953 2.2111 2.2798 2.3296 2.6473 2.6748 4.4941 4.5253 5.0338 5.0658 5.4535 5.4905 5.5799 5.5964 5.8731 5.8990 6.8153 6.9501 7.5308 7.5509 10.1162 10.1472 12.4239 12.4401 15.1505 15.2741 15.6856 15.7223 16.8972 16.9069 k = 0.2830 0.1634 0.4622 ( 2243 PWs) bands (ev): 0.6653 0.6766 1.5883 1.6486 1.7536 1.8050 2.1940 2.2060 2.2801 2.3260 2.6124 2.6459 4.4764 4.5061 5.0298 5.0491 5.4478 5.4722 5.5884 5.5992 5.8714 5.8993 6.8919 7.0200 7.6087 7.6283 10.2187 10.2507 12.4937 12.5066 15.0472 15.1570 15.5782 15.6125 16.7925 16.7983 k = 0.2759 0.1593 0.4506 ( 2247 PWs) bands (ev): 0.6568 0.6652 1.5864 1.6490 1.7387 1.8014 2.1929 2.2013 2.2806 2.3225 2.5793 2.6178 4.4602 4.4878 5.0250 5.0339 5.4394 5.4538 5.5975 5.6036 5.8703 5.8993 6.9710 7.0916 7.6933 7.7118 10.3215 10.3547 12.5643 12.5734 14.9438 15.0399 15.4749 15.5065 16.6898 16.6916 k = 0.2689 0.1552 0.4391 ( 2247 PWs) bands (ev): 0.6451 0.6506 1.5849 1.6495 1.7242 1.7973 2.1921 2.1970 2.2813 2.3192 2.5486 2.5910 4.4458 4.4706 5.0198 5.0203 5.4291 5.4356 5.6070 5.6092 5.8695 5.8989 7.0526 7.1650 7.7842 7.8012 10.4244 10.4588 12.6356 12.6406 14.8412 14.9233 15.3762 15.4046 16.5873 16.5894 k = 0.2618 0.1511 0.4275 ( 2239 PWs) bands (ev): 0.6300 0.6329 1.5837 1.6502 1.7106 1.7927 2.1918 2.1932 2.2823 2.3160 2.5205 2.5656 4.4333 4.4549 5.0080 5.0142 5.4171 5.4174 5.6158 5.6166 5.8688 5.8980 7.1366 7.2404 7.8810 7.8962 10.5271 10.5627 12.7076 12.7080 14.7399 14.8079 15.2824 15.3073 16.4856 16.4917 k = 0.2547 0.1471 0.4160 ( 2239 PWs) bands (ev): 0.6114 0.6119 1.5827 1.6508 1.6979 1.7874 2.1898 2.1920 2.2834 2.3130 2.4949 2.5415 4.4228 4.4409 4.9967 5.0085 5.3993 5.4039 5.6230 5.6263 5.8679 5.8965 7.2229 7.3178 7.9833 7.9964 10.6292 10.6660 12.7753 12.7801 14.6406 14.6942 15.1939 15.2151 16.3868 16.3970 k = 0.2476 0.1430 0.4044 ( 2239 PWs) bands (ev): 0.5877 0.5892 1.5821 1.6514 1.6865 1.7814 2.1869 2.1927 2.2846 2.3101 2.4722 2.5187 4.4146 4.4288 4.9864 5.0027 5.3812 5.3897 5.6306 5.6359 5.8667 5.8944 7.3114 7.3975 8.0906 8.1015 10.7302 10.7684 12.8423 12.8529 14.5441 14.5827 15.1110 15.1282 16.2911 16.3053 k = 0.2406 0.1389 0.3928 ( 2217 PWs) bands (ev): 0.5605 0.5635 1.5819 1.6522 1.6768 1.7750 2.1847 2.1942 2.2862 2.3077 2.4523 2.4974 4.4087 4.4188 4.9769 4.9969 5.3631 5.3748 5.6387 5.6456 5.8654 5.8921 7.4020 7.4795 8.2026 8.2112 10.8299 10.8696 12.9082 12.9257 14.4512 14.4740 15.0341 15.0472 16.1985 16.2168 k = 0.2335 0.1348 0.3813 ( 2225 PWs) bands (ev): 0.5302 0.5345 1.5818 1.6522 1.6686 1.7678 2.1827 2.1962 2.2875 2.3052 2.4347 2.4773 4.4050 4.4108 4.9678 4.9910 5.3448 5.3591 5.6470 5.6551 5.8637 5.8893 7.4944 7.5637 8.3189 8.3251 10.9278 10.9689 12.9722 12.9978 14.3629 14.3689 14.9634 14.9726 16.1091 16.1316 k = 0.2264 0.1307 0.3697 ( 2225 PWs) bands (ev): 0.4972 0.5023 1.5820 1.6514 1.6630 1.7602 2.1813 2.1988 2.2890 2.3031 2.4197 2.4587 4.4036 4.4050 4.9592 4.9850 5.3264 5.3428 5.6556 5.6646 5.8618 5.8865 7.5886 7.6500 8.4391 8.4430 11.0233 11.0660 13.0330 13.0682 14.2687 14.2806 14.8994 14.9046 16.0232 16.0500 k = 0.2193 0.1266 0.3582 ( 2225 PWs) bands (ev): 0.4617 0.4674 1.5825 1.6487 1.6606 1.7523 2.1803 2.2020 2.2904 2.3013 2.4068 2.4414 4.4014 4.4045 4.9509 4.9790 5.3079 5.3260 5.6644 5.6742 5.8599 5.8835 7.6846 7.7385 8.5630 8.5645 11.1161 11.1604 13.0887 13.1352 14.1750 14.2065 14.8425 14.8439 15.9407 15.9720 k = 0.2123 0.1226 0.3466 ( 2221 PWs) bands (ev): 0.4240 0.4299 1.5832 1.6453 1.6605 1.7443 2.1799 2.2057 2.2917 2.2999 2.3959 2.4255 4.4000 4.4077 4.9427 4.9729 5.2893 5.3088 5.6735 5.6837 5.8579 5.8807 7.7822 7.8291 8.6894 8.6902 11.2055 11.2516 13.1366 13.1960 14.0908 14.1430 14.7908 14.7929 15.8619 15.8977 k = 0.2052 0.1185 0.3351 ( 2225 PWs) bands (ev): 0.3844 0.3903 1.5841 1.6421 1.6612 1.7361 2.1799 2.2098 2.2929 2.2988 2.3866 2.4107 4.4008 4.4129 4.9347 4.9667 5.2705 5.2911 5.6827 5.6932 5.8559 5.8779 7.8812 7.9215 8.8173 8.8205 11.2911 11.3389 13.1732 13.2464 14.0205 14.0939 14.7457 14.7511 15.7867 15.8274 k = 0.1981 0.1144 0.3235 ( 2219 PWs) bands (ev): 0.3432 0.3489 1.5853 1.6398 1.6622 1.7282 2.1804 2.2142 2.2940 2.2983 2.3788 2.3974 4.4038 4.4202 4.9267 4.9604 5.2516 5.2733 5.6921 5.7027 5.8541 5.8754 7.9817 8.0158 8.9480 8.9536 11.3723 11.4219 13.1947 13.2799 13.9702 14.0628 14.7093 14.7174 15.7154 15.7611 k = 0.1910 0.1103 0.3120 ( 2219 PWs) bands (ev): 0.3007 0.3062 1.5867 1.6382 1.6634 1.7204 2.1814 2.2186 2.2949 2.2983 2.3721 2.3851 4.4089 4.4295 4.9186 4.9539 5.2327 5.2552 5.7017 5.7122 5.8524 5.8730 8.0834 8.1119 9.0811 9.0891 11.4486 11.4999 13.1981 13.2898 13.9469 14.0527 14.6817 14.6921 15.6481 15.6991 k = 0.1840 0.1062 0.3004 ( 2223 PWs) bands (ev): 0.2574 0.2624 1.5882 1.6374 1.6646 1.7129 2.1827 2.2230 2.2955 2.2988 2.3664 2.3740 4.4159 4.4405 4.9105 4.9472 5.2137 5.2369 5.7113 5.7215 5.8509 5.8710 8.1863 8.2094 9.2163 9.2269 11.5194 11.5726 13.1827 13.2726 13.9538 14.0641 14.6634 14.6754 15.5849 15.6416 k = 0.1769 0.1021 0.2889 ( 2233 PWs) bands (ev): 0.2134 0.2180 1.5898 1.6371 1.6657 1.7056 2.1845 2.2271 2.2955 2.2998 2.3614 2.3641 4.4249 4.4532 4.9022 4.9403 5.1947 5.2184 5.7209 5.7308 5.8497 5.8693 8.2902 8.3085 9.3533 9.3665 11.5845 11.6394 13.1504 13.2316 13.9873 14.0949 14.6547 14.6674 15.5260 15.5888 k = 0.1698 0.0980 0.2773 ( 2231 PWs) bands (ev): 0.1692 0.1733 1.5917 1.6374 1.6669 1.6990 2.1868 2.2311 2.2954 2.3013 2.3555 2.3572 4.4357 4.4675 4.8938 4.9332 5.1758 5.2000 5.7307 5.7401 5.8487 5.8680 8.3951 8.4088 9.4917 9.5077 11.6434 11.7000 13.1051 13.1740 14.0401 14.1408 14.6557 14.6682 15.4717 15.5410 k = 0.1627 0.0940 0.2657 ( 2235 PWs) bands (ev): 0.1250 0.1287 1.5938 1.6380 1.6680 1.6927 2.1894 2.2347 2.2947 2.3031 2.3480 2.3534 4.4482 4.4831 4.8854 4.9260 5.1571 5.1817 5.7404 5.7492 5.8481 5.8670 8.5007 8.5103 9.6311 9.6501 11.6959 11.7543 13.0505 13.1065 14.1051 14.1977 14.6664 14.6777 15.4222 15.4986 k = 0.1557 0.0899 0.2542 ( 2235 PWs) bands (ev): 0.0811 0.0843 1.5960 1.6390 1.6691 1.6869 2.1923 2.2381 2.2935 2.3053 2.3418 2.3502 4.4623 4.4999 4.8769 4.9187 5.1385 5.1635 5.7501 5.7582 5.8478 5.8664 8.6069 8.6127 9.7712 9.7934 11.7419 11.8020 12.9901 13.0336 14.1771 14.2617 14.6866 14.6956 15.3780 15.4620 k = 0.1486 0.0858 0.2426 ( 2235 PWs) bands (ev): 0.0377 0.0405 1.5983 1.6402 1.6700 1.6815 2.1956 2.2412 2.2918 2.3076 2.3367 2.3472 4.4778 4.5177 4.8684 4.9112 5.1203 5.1456 5.7598 5.7671 5.8478 5.8661 8.7135 8.7160 9.9115 9.9371 11.7815 11.8432 12.9263 12.9585 14.2524 14.3296 14.7158 14.7213 15.3393 15.4317 k = 0.1415 0.0817 0.2311 ( 2235 PWs) bands (ev): -0.0049 -0.0025 1.6007 1.6416 1.6708 1.6767 2.1992 2.2440 2.2897 2.3099 2.3327 2.3446 4.4945 4.5362 4.8598 4.9037 5.1024 5.1280 5.7693 5.7758 5.8481 5.8661 8.8198 8.8203 10.0514 10.0807 11.8149 11.8783 12.8610 12.8832 14.3283 14.3990 14.7532 14.7543 15.3069 15.4083 k = 0.1344 0.0776 0.2195 ( 2227 PWs) bands (ev): -0.0466 -0.0445 1.6033 1.6432 1.6716 1.6724 2.2031 2.2468 2.2873 2.3123 2.3295 2.3422 4.5124 4.5554 4.8513 4.8960 5.0851 5.1108 5.7787 5.7844 5.8488 5.8665 8.9239 8.9271 10.1905 10.2237 11.8423 11.9075 12.7954 12.8089 14.4026 14.4681 14.7937 14.7974 15.2816 15.3924 k = 0.1274 0.0735 0.2080 ( 2227 PWs) bands (ev): -0.0870 -0.0853 1.6060 1.6447 1.6685 1.6721 2.2072 2.2493 2.2847 2.3143 2.3270 2.3399 4.5311 4.5749 4.8429 4.8883 5.0683 5.0940 5.7879 5.7926 5.8497 5.8670 9.0281 9.0336 10.3281 10.3655 11.8641 11.9312 12.7307 12.7365 14.4734 14.5352 14.8384 14.8462 15.2644 15.3843 k = 0.1203 0.0694 0.1964 ( 2227 PWs) bands (ev): -0.1261 -0.1247 1.6087 1.6462 1.6650 1.6724 2.2115 2.2517 2.2822 2.3161 2.3249 2.3377 4.5504 4.5945 4.8346 4.8805 5.0523 5.0779 5.7969 5.8007 5.8509 5.8677 9.1321 9.1395 10.4636 10.5055 11.8809 11.9500 12.6668 12.6675 14.5392 14.5994 14.8872 14.8969 15.2567 15.3846 k = 0.1132 0.0654 0.1849 ( 2231 PWs) bands (ev): -0.1636 -0.1625 1.6114 1.6477 1.6620 1.6725 2.2159 2.2541 2.2799 2.3175 2.3231 2.3355 4.5702 4.6140 4.8264 4.8727 5.0370 5.0623 5.8054 5.8084 5.8522 5.8686 9.2356 9.2445 10.5962 10.6428 11.8932 11.9647 12.6005 12.6066 14.5991 14.6598 14.9384 14.9461 15.2599 15.3932 k = 0.1061 0.0613 0.1733 ( 2219 PWs) bands (ev): -0.1995 -0.1986 1.6143 1.6492 1.6595 1.6726 2.2208 2.2566 2.2780 2.3186 2.3216 2.3335 4.5902 4.6332 4.8185 4.8648 5.0228 5.0476 5.8139 5.8160 5.8539 5.8697 9.3382 9.3482 10.7250 10.7764 11.9017 11.9757 12.5380 12.5484 14.6526 14.7158 14.9905 14.9910 15.2749 15.4092 k = 0.0991 0.0572 0.1618 ( 2211 PWs) bands (ev): -0.2336 -0.2329 1.6173 1.6506 1.6574 1.6725 2.2256 2.2590 2.2763 2.3193 2.3201 2.3315 4.6102 4.6517 4.8109 4.8570 5.0098 5.0337 5.8219 5.8232 5.8557 5.8709 9.4394 9.4501 10.8490 10.9053 11.9071 11.9840 12.4799 12.4936 14.7001 14.7667 15.0303 15.0416 15.3006 15.4310 k = 0.0920 0.0531 0.1502 ( 2207 PWs) bands (ev): -0.2658 -0.2652 1.6202 1.6519 1.6555 1.6721 2.2306 2.2614 2.2751 2.3186 2.3195 2.3294 4.6298 4.6693 4.8037 4.8491 4.9980 5.0207 5.8295 5.8301 5.8576 5.8721 9.5388 9.5498 10.9671 11.0280 11.9106 11.9902 12.4265 12.4424 14.7426 14.8125 15.0647 15.0904 15.3336 15.4561 k = 0.0849 0.0490 0.1387 ( 2209 PWs) bands (ev): -0.2960 -0.2955 1.6230 1.6529 1.6540 1.6716 2.2355 2.2637 2.2742 2.3170 2.3192 2.3272 4.6488 4.6858 4.7969 4.8412 4.9876 5.0088 5.8366 5.8366 5.8595 5.8733 9.6358 9.6468 11.0779 11.1429 11.9133 11.9953 12.3783 12.3953 14.7812 14.8533 15.0963 15.1358 15.3689 15.4813 k = 0.0778 0.0449 0.1271 ( 2209 PWs) bands (ev): -0.3240 -0.3237 1.6258 1.6529 1.6538 1.6708 2.2405 2.2661 2.2737 2.3155 2.3185 2.3249 4.6671 4.7010 4.7905 4.8334 4.9788 4.9979 5.8427 5.8433 5.8615 5.8745 9.7299 9.7404 11.1801 11.2477 11.9169 12.0002 12.3353 12.3526 14.8172 14.8897 15.1266 15.1770 15.4020 15.5029 k = 0.0708 0.0409 0.1155 ( 2199 PWs) bands (ev): -0.3499 -0.3496 1.6288 1.6521 1.6547 1.6700 2.2457 2.2687 2.2738 2.3139 2.3176 2.3226 4.6843 4.7147 4.7847 4.8256 4.9716 4.9884 5.8485 5.8495 5.8636 5.8756 9.8203 9.8300 11.2719 11.3399 11.9236 12.0062 12.2978 12.3145 14.8516 14.9222 15.1567 15.2138 15.4294 15.5179 k = 0.0637 0.0368 0.1040 ( 2207 PWs) bands (ev): -0.3735 -0.3733 1.6315 1.6514 1.6552 1.6688 2.2506 2.2711 2.2740 2.3122 2.3159 2.3201 4.7001 4.7266 4.7795 4.8179 4.9659 4.9801 5.8537 5.8551 5.8656 5.8767 9.9064 9.9149 11.3517 11.4166 11.9360 12.0146 12.2656 12.2812 14.8850 14.9512 15.1871 15.2464 15.4492 15.5243 k = 0.0566 0.0327 0.0924 ( 2203 PWs) bands (ev): -0.3948 -0.3947 1.6343 1.6512 1.6556 1.6677 2.2557 2.2736 2.2749 2.3104 2.3142 2.3175 4.7145 4.7369 4.7750 4.8104 4.9617 4.9731 5.8586 5.8602 5.8675 5.8776 9.9872 9.9943 11.4181 11.4755 11.9562 12.0264 12.2385 12.2525 14.9174 14.9765 15.2185 15.2754 15.4611 15.5218 k = 0.0495 0.0286 0.0809 ( 2211 PWs) bands (ev): -0.4137 -0.4136 1.6369 1.6510 1.6558 1.6662 2.2605 2.2759 2.2759 2.3084 2.3120 2.3148 4.7271 4.7454 4.7711 4.8031 4.9589 4.9675 5.8630 5.8647 5.8694 5.8784 10.0619 10.0675 11.4702 11.5163 11.9844 12.0423 12.2162 12.2285 14.9481 14.9974 15.2514 15.3018 15.4658 15.5117 k = 0.0425 0.0245 0.0693 ( 2207 PWs) bands (ev): -0.4302 -0.4301 1.6395 1.6511 1.6559 1.6648 2.2654 2.2775 2.2784 2.3065 2.3095 2.3121 4.7379 4.7524 4.7681 4.7962 4.9573 4.9632 5.8669 5.8686 5.8712 5.8790 10.1294 10.1335 11.5083 11.5414 12.0185 12.0622 12.1982 12.2087 14.9758 15.0133 15.2861 15.3265 15.4648 15.4967 k = 0.0354 0.0204 0.0578 ( 2217 PWs) bands (ev): -0.4442 -0.4441 1.6420 1.6512 1.6558 1.6631 2.2700 2.2792 2.2808 2.3044 2.3067 2.3091 4.7468 4.7578 4.7657 4.7897 4.9564 4.9601 5.8702 5.8718 5.8729 5.8795 10.1888 10.1915 11.5339 11.5548 12.0545 12.0845 12.1840 12.1927 14.9989 15.0242 15.3220 15.3506 15.4603 15.4801 k = 0.0283 0.0163 0.0462 ( 2221 PWs) bands (ev): -0.4557 -0.4557 1.6444 1.6516 1.6555 1.6614 2.2746 2.2813 2.2833 2.3023 2.3038 2.3060 4.7538 4.7618 4.7643 4.7838 4.9561 4.9581 5.8730 5.8744 5.8745 5.8797 10.2391 10.2407 11.5495 11.5608 12.0884 12.1073 12.1733 12.1802 15.0161 15.0306 15.3574 15.3745 15.4541 15.4646 k = 0.0212 0.0123 0.0347 ( 2229 PWs) bands (ev): -0.4647 -0.4647 1.6468 1.6519 1.6551 1.6596 2.2790 2.2836 2.2856 2.3001 2.3007 2.3029 4.7592 4.7637 4.7646 4.7784 4.9560 4.9569 5.8752 5.8758 5.8764 5.8798 10.2793 10.2800 11.5579 11.5628 12.1172 12.1280 12.1656 12.1708 15.0272 15.0337 15.3895 15.3976 15.4477 15.4521 k = 0.0142 0.0082 0.0231 ( 2229 PWs) bands (ev): -0.4711 -0.4711 1.6492 1.6524 1.6546 1.6577 2.2832 2.2861 2.2880 2.2975 2.2980 2.2996 4.7629 4.7643 4.7665 4.7739 4.9562 4.9564 5.8768 5.8772 5.8778 5.8796 10.3086 10.3088 11.5616 11.5631 12.1389 12.1444 12.1606 12.1640 15.0330 15.0350 15.4152 15.4178 15.4423 15.4435 k = 0.0071 0.0041 0.0116 ( 2229 PWs) bands (ev): -0.4750 -0.4750 1.6514 1.6530 1.6541 1.6557 2.2873 2.2888 2.2901 2.2943 2.2959 2.2964 4.7649 4.7659 4.7673 4.7701 4.9562 4.9563 5.8779 5.8782 5.8786 5.8793 10.3264 10.3265 11.5628 11.5630 12.1525 12.1547 12.1580 12.1598 15.0353 15.0355 15.4316 15.4319 15.4386 15.4386 k = 0.0000 0.0000 0.0000 ( 2229 PWs) bands (ev): -0.4762 -0.4762 1.6536 1.6536 1.6536 1.6536 2.2910 2.2910 2.2910 2.2910 2.2946 2.2946 4.7671 4.7671 4.7671 4.7671 4.9563 4.9563 5.8787 5.8787 5.8787 5.8787 10.3324 10.3324 11.5630 11.5630 12.1577 12.1577 12.1577 12.1577 15.0357 15.0357 15.4372 15.4372 15.4372 15.4372 k = 0.0000 0.0000 0.0000 ( 2229 PWs) bands (ev): -0.4762 -0.4762 1.6536 1.6536 1.6536 1.6536 2.2910 2.2910 2.2910 2.2910 2.2946 2.2946 4.7671 4.7671 4.7671 4.7671 4.9563 4.9563 5.8787 5.8787 5.8787 5.8787 10.3324 10.3324 11.5630 11.5630 12.1577 12.1577 12.1577 12.1577 15.0357 15.0357 15.4372 15.4372 15.4372 15.4372 k = 0.0114 0.0066 0.0046 ( 2229 PWs) bands (ev): -0.4750 -0.4750 1.6514 1.6536 1.6536 1.6557 2.2873 2.2894 2.2894 2.2945 2.2961 2.2961 4.7650 4.7666 4.7666 4.7702 4.9563 4.9563 5.8779 5.8784 5.8784 5.8793 10.3266 10.3266 11.5629 11.5629 12.1544 12.1566 12.1566 12.1574 15.0354 15.0354 15.4324 15.4324 15.4380 15.4381 k = 0.0227 0.0131 0.0093 ( 2229 PWs) bands (ev): -0.4713 -0.4713 1.6491 1.6536 1.6536 1.6577 2.2837 2.2869 2.2869 2.2980 2.2986 2.2986 4.7637 4.7648 4.7648 4.7742 4.9563 4.9563 5.8769 5.8774 5.8774 5.8797 10.3094 10.3094 11.5627 11.5627 12.1476 12.1535 12.1535 12.1535 15.0345 15.0345 15.4188 15.4188 15.4405 15.4407 k = 0.0341 0.0197 0.0139 ( 2229 PWs) bands (ev): -0.4650 -0.4650 1.6467 1.6535 1.6535 1.6596 2.2800 2.2841 2.2841 2.3011 2.3011 2.3014 4.7618 4.7618 4.7634 4.7790 4.9565 4.9565 5.8757 5.8759 5.8759 5.8800 10.2808 10.2808 11.5622 11.5622 12.1372 12.1461 12.1486 12.1486 15.0326 15.0326 15.3980 15.3980 15.4443 15.4447 k = 0.0455 0.0262 0.0186 ( 2226 PWs) bands (ev): -0.4563 -0.4563 1.6443 1.6535 1.6535 1.6614 2.2763 2.2813 2.2813 2.3037 2.3037 2.3047 4.7574 4.7574 4.7640 4.7847 4.9571 4.9571 5.8738 5.8738 5.8744 5.8801 10.2410 10.2410 11.5611 11.5611 12.1236 12.1353 12.1423 12.1423 15.0292 15.0292 15.3724 15.3724 15.4491 15.4496 k = 0.0568 0.0328 0.0232 ( 2214 PWs) bands (ev): -0.4452 -0.4452 1.6420 1.6536 1.6536 1.6632 2.2729 2.2786 2.2786 2.3062 2.3062 2.3081 4.7514 4.7514 4.7655 4.7913 4.9584 4.9584 5.8711 5.8711 5.8729 5.8800 10.1904 10.1904 11.5590 11.5590 12.1067 12.1213 12.1351 12.1351 15.0239 15.0239 15.3445 15.3445 15.4540 15.4546 k = 0.0682 0.0394 0.0278 ( 2214 PWs) bands (ev): -0.4316 -0.4316 1.6395 1.6535 1.6535 1.6647 2.2693 2.2758 2.2758 2.3086 2.3086 2.3111 4.7435 4.7435 4.7679 4.7987 4.9605 4.9605 5.8679 5.8679 5.8712 5.8798 10.1293 10.1293 11.5555 11.5555 12.0869 12.1042 12.1276 12.1276 15.0161 15.0161 15.3164 15.3164 15.4583 15.4590 k = 0.0795 0.0459 0.0325 ( 2214 PWs) bands (ev): -0.4156 -0.4156 1.6370 1.6534 1.6534 1.6661 2.2658 2.2730 2.2730 2.3108 2.3108 2.3140 4.7336 4.7336 4.7711 4.8068 4.9637 4.9637 5.8640 5.8640 5.8694 5.8795 10.0582 10.0582 11.5501 11.5501 12.0644 12.0842 12.1204 12.1204 15.0056 15.0056 15.2896 15.2896 15.4611 15.4619 k = 0.0909 0.0525 0.0371 ( 2205 PWs) bands (ev): -0.3972 -0.3972 1.6347 1.6533 1.6533 1.6674 2.2625 2.2704 2.2704 2.3130 2.3130 2.3168 4.7217 4.7217 4.7752 4.8156 4.9681 4.9681 5.8598 5.8598 5.8676 5.8791 9.9776 9.9776 11.5425 11.5425 12.0394 12.0616 12.1141 12.1141 14.9925 14.9925 15.2646 15.2646 15.4613 15.4621 k = 0.1023 0.0590 0.0418 ( 2205 PWs) bands (ev): -0.3765 -0.3765 1.6322 1.6532 1.6532 1.6684 2.2591 2.2677 2.2677 2.3150 2.3150 2.3193 4.7077 4.7077 4.7800 4.8250 4.9739 4.9739 5.8550 5.8550 5.8656 5.8786 9.8882 9.8882 11.5322 11.5322 12.0122 12.0367 12.1093 12.1093 14.9773 14.9773 15.2414 15.2414 15.4580 15.4586 k = 0.1136 0.0656 0.0464 ( 2205 PWs) bands (ev): -0.3535 -0.3535 1.6297 1.6531 1.6531 1.6693 2.2559 2.2651 2.2651 2.3169 2.3169 2.3216 4.6918 4.6918 4.7856 4.8350 4.9810 4.9810 5.8497 5.8497 5.8636 5.8780 9.7906 9.7906 11.5190 11.5190 11.9830 12.0096 12.1063 12.1063 14.9606 14.9606 15.2192 15.2192 15.4502 15.4505 k = 0.1250 0.0722 0.0510 ( 2205 PWs) bands (ev): -0.3283 -0.3283 1.6273 1.6529 1.6529 1.6700 2.2529 2.2625 2.2625 2.3186 2.3186 2.3237 4.6740 4.6740 4.7918 4.8456 4.9895 4.9895 5.8441 5.8441 5.8615 5.8775 9.6855 9.6855 11.5029 11.5029 11.9522 11.9808 12.1052 12.1052 14.9429 14.9429 15.1974 15.1974 15.4370 15.4372 k = 0.1364 0.0787 0.0557 ( 2199 PWs) bands (ev): -0.3008 -0.3008 1.6251 1.6528 1.6528 1.6707 2.2501 2.2601 2.2601 2.3202 2.3202 2.3257 4.6546 4.6546 4.7988 4.8566 4.9993 4.9993 5.8380 5.8380 5.8594 5.8769 9.5736 9.5736 11.4837 11.4837 11.9199 11.9503 12.1062 12.1062 14.9247 14.9247 15.1752 15.1752 15.4176 15.4184 k = 0.1477 0.0853 0.0603 ( 2208 PWs) bands (ev): -0.2713 -0.2713 1.6228 1.6524 1.6524 1.6711 2.2472 2.2576 2.2576 2.3214 2.3214 2.3273 4.6337 4.6337 4.8063 4.8680 5.0102 5.0102 5.8316 5.8316 5.8574 5.8763 9.4557 9.4557 11.4618 11.4618 11.8865 11.9186 12.1092 12.1092 14.9060 14.9060 15.1524 15.1524 15.3920 15.3938 k = 0.1591 0.0919 0.0649 ( 2214 PWs) bands (ev): -0.2396 -0.2396 1.6205 1.6522 1.6522 1.6712 2.2447 2.2553 2.2553 2.3225 2.3225 2.3287 4.6117 4.6117 4.8143 4.8796 5.0222 5.0222 5.8249 5.8249 5.8554 5.8757 9.3326 9.3326 11.4373 11.4373 11.8522 11.8857 12.1137 12.1137 14.8865 14.8865 15.1290 15.1290 15.3605 15.3632 k = 0.1705 0.0984 0.0696 ( 2214 PWs) bands (ev): -0.2060 -0.2060 1.6184 1.6520 1.6520 1.6712 2.2424 2.2531 2.2531 2.3235 2.3235 2.3299 4.5887 4.5887 4.8229 4.8915 5.0352 5.0352 5.8179 5.8179 5.8536 5.8753 9.2050 9.2050 11.4107 11.4107 11.8172 11.8521 12.1197 12.1197 14.8655 14.8655 15.1053 15.1053 15.3233 15.3271 k = 0.1818 0.1050 0.0742 ( 2214 PWs) bands (ev): -0.1704 -0.1704 1.6163 1.6519 1.6519 1.6710 2.2403 2.2509 2.2509 2.3242 2.3242 2.3309 4.5651 4.5651 4.8318 4.9035 5.0490 5.0490 5.8108 5.8108 5.8520 5.8751 9.0736 9.0736 11.3822 11.3822 11.7818 11.8178 12.1267 12.1267 14.8424 14.8424 15.0820 15.0820 15.2810 15.2860 k = 0.1932 0.1115 0.0789 ( 2214 PWs) bands (ev): -0.1331 -0.1331 1.6144 1.6517 1.6517 1.6706 2.2385 2.2488 2.2488 2.3247 2.3247 2.3316 4.5410 4.5410 4.8411 4.9155 5.0637 5.0637 5.8033 5.8033 5.8506 5.8749 8.9392 8.9392 11.3522 11.3522 11.7461 11.7831 12.1343 12.1343 14.8164 14.8164 15.0598 15.0598 15.2343 15.2406 k = 0.2045 0.1181 0.0835 ( 2214 PWs) bands (ev): -0.0940 -0.0940 1.6126 1.6515 1.6515 1.6701 2.2369 2.2468 2.2468 2.3249 2.3249 2.3322 4.5167 4.5167 4.8507 4.9275 5.0789 5.0789 5.7958 5.7958 5.8494 5.8749 8.8023 8.8023 11.3210 11.3210 11.7104 11.7481 12.1424 12.1424 14.7868 14.7868 15.0392 15.0392 15.1841 15.1915 k = 0.2159 0.1247 0.0881 ( 2220 PWs) bands (ev): -0.0533 -0.0533 1.6108 1.6512 1.6512 1.6693 2.2355 2.2448 2.2448 2.3249 2.3249 2.3324 4.4925 4.4925 4.8605 4.9394 5.0947 5.0947 5.7880 5.7880 5.8484 5.8750 8.6637 8.6637 11.2889 11.2889 11.6748 11.7132 12.1505 12.1505 14.7536 14.7536 15.0203 15.0203 15.1310 15.1395 k = 0.2273 0.1312 0.0928 ( 2220 PWs) bands (ev): -0.0112 -0.0112 1.6092 1.6509 1.6509 1.6684 2.2344 2.2429 2.2429 2.3246 2.3246 2.3324 4.4686 4.4686 4.8705 4.9511 5.1110 5.1110 5.7802 5.7802 5.8478 5.8754 8.5240 8.5240 11.2563 11.2563 11.6395 11.6783 12.1585 12.1585 14.7170 14.7170 15.0032 15.0032 15.0759 15.0853 k = 0.2386 0.1378 0.0974 ( 2220 PWs) bands (ev): 0.0323 0.0323 1.6078 1.6506 1.6506 1.6674 2.2336 2.2410 2.2410 2.3240 2.3240 2.3323 4.4452 4.4452 4.8806 4.9625 5.1275 5.1275 5.7724 5.7724 5.8475 5.8760 8.3837 8.3837 11.2234 11.2234 11.6047 11.6438 12.1663 12.1663 14.6776 14.6776 14.9873 14.9873 15.0193 15.0297 k = 0.2500 0.1443 0.1021 ( 2214 PWs) bands (ev): 0.0771 0.0771 1.6066 1.6503 1.6503 1.6662 2.2331 2.2392 2.2392 2.3231 2.3231 2.3319 4.4227 4.4227 4.8908 4.9735 5.1443 5.1443 5.7646 5.7646 5.8477 5.8768 8.2436 8.2436 11.1905 11.1905 11.5704 11.6096 12.1736 12.1736 14.6359 14.6359 14.9621 14.9724 14.9724 14.9732 k = 0.2614 0.1509 0.1067 ( 2223 PWs) bands (ev): 0.1228 0.1228 1.6053 1.6498 1.6498 1.6647 2.2327 2.2374 2.2374 2.3218 2.3218 2.3311 4.4012 4.4012 4.9008 4.9840 5.1610 5.1610 5.7567 5.7567 5.8481 5.8778 8.1039 8.1039 11.1576 11.1576 11.5369 11.5760 12.1803 12.1803 14.5927 14.5927 14.9046 14.9165 14.9581 14.9581 k = 0.2727 0.1575 0.1113 ( 2226 PWs) bands (ev): 0.1695 0.1695 1.6044 1.6492 1.6492 1.6632 2.2327 2.2355 2.2355 2.3202 2.3202 2.3302 4.3809 4.3809 4.9109 4.9940 5.1778 5.1778 5.7489 5.7489 5.8490 5.8791 7.9653 7.9653 11.1251 11.1251 11.5043 11.5431 12.1865 12.1865 14.5487 14.5487 14.8475 14.8599 14.9441 14.9441 k = 0.2841 0.1640 0.1160 ( 2220 PWs) bands (ev): 0.2169 0.2169 1.6036 1.6486 1.6486 1.6616 2.2331 2.2337 2.2337 2.3183 2.3183 2.3291 4.3621 4.3621 4.9208 5.0035 5.1945 5.1945 5.7411 5.7411 5.8504 5.8806 7.8282 7.8282 11.0931 11.0931 11.4726 11.5110 12.1920 12.1920 14.5045 14.5045 14.7912 14.8040 14.9301 14.9301 k = 0.2955 0.1706 0.1206 ( 2223 PWs) bands (ev): 0.2648 0.2648 1.6030 1.6478 1.6478 1.6599 2.2318 2.2318 2.2336 2.3160 2.3160 2.3278 4.3449 4.3449 4.9305 5.0123 5.2110 5.2110 5.7335 5.7335 5.8522 5.8824 7.6932 7.6932 11.0618 11.0618 11.4421 11.4798 12.1969 12.1969 14.4605 14.4605 14.7361 14.7491 14.9162 14.9162 k = 0.3068 0.1771 0.1253 ( 2223 PWs) bands (ev): 0.3130 0.3130 1.6025 1.6469 1.6469 1.6580 2.2299 2.2299 2.2344 2.3134 2.3134 2.3263 4.3297 4.3297 4.9401 5.0205 5.2271 5.2271 5.7259 5.7259 5.8544 5.8843 7.5609 7.5609 11.0313 11.0313 11.4127 11.4495 12.2012 12.2012 14.4171 14.4171 14.6825 14.6957 14.9022 14.9022 k = 0.3182 0.1837 0.1299 ( 2223 PWs) bands (ev): 0.3613 0.3613 1.6022 1.6458 1.6458 1.6560 2.2279 2.2279 2.2355 2.3104 2.3104 2.3246 4.3164 4.3164 4.9494 5.0279 5.2427 5.2427 5.7183 5.7183 5.8569 5.8864 7.4317 7.4317 11.0017 11.0017 11.3846 11.4204 12.2048 12.2048 14.3749 14.3749 14.6308 14.6439 14.8884 14.8884 k = 0.3295 0.1903 0.1345 ( 2229 PWs) bands (ev): 0.4094 0.4094 1.6021 1.6444 1.6444 1.6539 2.2256 2.2256 2.2368 2.3071 2.3071 2.3226 4.3053 4.3053 4.9584 5.0345 5.2578 5.2578 5.7108 5.7108 5.8598 5.8886 7.3061 7.3061 10.9732 10.9732 11.3578 11.3925 12.2079 12.2079 14.3340 14.3340 14.5811 14.5941 14.8747 14.8747 k = 0.3409 0.1968 0.1392 ( 2229 PWs) bands (ev): 0.4570 0.4570 1.6022 1.6429 1.6429 1.6518 2.2234 2.2234 2.2383 2.3035 2.3035 2.3205 4.2965 4.2965 4.9671 5.0404 5.2722 5.2722 5.7034 5.7034 5.8630 5.8910 7.1847 7.1847 10.9459 10.9459 11.3325 11.3658 12.2105 12.2105 14.2947 14.2947 14.5338 14.5466 14.8612 14.8612 k = 0.3523 0.2034 0.1438 ( 2229 PWs) bands (ev): 0.5039 0.5039 1.6024 1.6411 1.6411 1.6496 2.2209 2.2209 2.2400 2.2998 2.2998 2.3182 4.2900 4.2900 4.9754 5.0455 5.2859 5.2859 5.6960 5.6960 5.8665 5.8934 7.0680 7.0680 10.9200 10.9200 11.3088 11.3405 12.2125 12.2125 14.2574 14.2574 14.4890 14.5015 14.8481 14.8481 k = 0.3636 0.2099 0.1485 ( 2229 PWs) bands (ev): 0.5498 0.5498 1.6028 1.6392 1.6392 1.6473 2.2183 2.2183 2.2420 2.2959 2.2959 2.3157 4.2858 4.2858 4.9835 5.0499 5.2988 5.2988 5.6884 5.6884 5.8702 5.8958 6.9566 6.9566 10.8955 10.8955 11.2866 11.3166 12.2142 12.2142 14.2221 14.2221 14.4470 14.4589 14.8356 14.8356 k = 0.3750 0.2165 0.1531 ( 2229 PWs) bands (ev): 0.5943 0.5943 1.6034 1.6369 1.6369 1.6450 2.2154 2.2154 2.2442 2.2920 2.2920 2.3131 4.2839 4.2839 4.9912 5.0535 5.3108 5.3108 5.6808 5.6808 5.8741 5.8981 6.8511 6.8511 10.8725 10.8725 11.2661 11.2942 12.2155 12.2155 14.1891 14.1891 14.4079 14.4192 14.8236 14.8236 k = 0.3864 0.2231 0.1577 ( 2229 PWs) bands (ev): 0.6370 0.6370 1.6041 1.6345 1.6345 1.6426 2.2124 2.2124 2.2466 2.2882 2.2882 2.3103 4.2841 4.2841 4.9985 5.0563 5.3219 5.3219 5.6729 5.6729 5.8780 5.9004 6.7522 6.7522 10.8512 10.8512 11.2472 11.2734 12.2164 12.2164 14.1586 14.1586 14.3718 14.3824 14.8123 14.8123 k = 0.3977 0.2296 0.1624 ( 2223 PWs) bands (ev): 0.6777 0.6777 1.6051 1.6319 1.6319 1.6402 2.2092 2.2092 2.2493 2.2846 2.2846 2.3075 4.2862 4.2862 5.0054 5.0585 5.3321 5.3321 5.6649 5.6649 5.8820 5.9026 6.6606 6.6606 10.8316 10.8316 11.2302 11.2542 12.2172 12.2172 14.1306 14.1306 14.3388 14.3487 14.8018 14.8018 k = 0.4091 0.2362 0.1670 ( 2229 PWs) bands (ev): 0.7158 0.7158 1.6061 1.6289 1.6289 1.6378 2.2057 2.2057 2.2519 2.2811 2.2811 2.3044 4.2900 4.2900 5.0120 5.0599 5.3412 5.3412 5.6564 5.6564 5.8859 5.9045 6.5768 6.5768 10.8138 10.8138 11.2150 11.2367 12.2176 12.2176 14.1053 14.1053 14.3092 14.3182 14.7923 14.7923 k = 0.4205 0.2427 0.1716 ( 2232 PWs) bands (ev): 0.7509 0.7509 1.6073 1.6259 1.6259 1.6353 2.2023 2.2023 2.2547 2.2779 2.2779 2.3012 4.2951 4.2951 5.0182 5.0607 5.3492 5.3492 5.6479 5.6479 5.8897 5.9062 6.5016 6.5016 10.7980 10.7980 11.2017 11.2209 12.2180 12.2180 14.0827 14.0827 14.2829 14.2909 14.7836 14.7836 k = 0.4318 0.2493 0.1763 ( 2231 PWs) bands (ev): 0.7826 0.7826 1.6086 1.6230 1.6230 1.6329 2.1989 2.1989 2.2577 2.2752 2.2752 2.2980 4.3012 4.3012 5.0240 5.0609 5.3562 5.3562 5.6391 5.6391 5.8933 5.9076 6.4356 6.4356 10.7840 10.7840 11.1902 11.2069 12.2182 12.2182 14.0630 14.0630 14.2600 14.2671 14.7761 14.7761 k = 0.4432 0.2559 0.1809 ( 2231 PWs) bands (ev): 0.8105 0.8105 1.6101 1.6201 1.6201 1.6305 2.1957 2.1957 2.2608 2.2728 2.2728 2.2947 4.3076 4.3076 5.0294 5.0605 5.3622 5.3622 5.6305 5.6305 5.8966 5.9087 6.3792 6.3792 10.7722 10.7722 11.1807 11.1948 12.2183 12.2183 14.0462 14.0462 14.2407 14.2467 14.7695 14.7695 k = 0.4545 0.2624 0.1856 ( 2231 PWs) bands (ev): 0.8341 0.8341 1.6117 1.6174 1.6174 1.6282 2.1928 2.1928 2.2640 2.2708 2.2708 2.2913 4.3138 4.3138 5.0344 5.0595 5.3671 5.3671 5.6223 5.6223 5.8997 5.9094 6.3329 6.3329 10.7624 10.7624 11.1732 11.1845 12.2183 12.2183 14.0324 14.0324 14.2249 14.2297 14.7642 14.7642 k = 0.4659 0.2690 0.1902 ( 2243 PWs) bands (ev): 0.8529 0.8529 1.6133 1.6150 1.6150 1.6257 2.1903 2.1903 2.2671 2.2692 2.2692 2.2877 4.3194 4.3194 5.0390 5.0579 5.3709 5.3709 5.6150 5.6150 5.9023 5.9097 6.2967 6.2967 10.7547 10.7547 11.1676 11.1762 12.2183 12.2183 14.0217 14.0217 14.2127 14.2164 14.7599 14.7599 k = 0.4773 0.2756 0.1948 ( 2249 PWs) bands (ev): 0.8667 0.8667 1.6132 1.6132 1.6151 1.6234 2.1884 2.1884 2.2681 2.2681 2.2704 2.2842 4.3238 4.3238 5.0432 5.0559 5.3736 5.3736 5.6093 5.6093 5.9046 5.9096 6.2709 6.2709 10.7492 10.7492 11.1640 11.1698 12.2183 12.2183 14.0139 14.0139 14.2042 14.2066 14.7569 14.7569 k = 0.4886 0.2821 0.1995 ( 2252 PWs) bands (ev): 0.8750 0.8750 1.6120 1.6120 1.6171 1.6212 2.1872 2.1872 2.2675 2.2675 2.2738 2.2807 4.3267 4.3267 5.0470 5.0534 5.3753 5.3753 5.6056 5.6056 5.9065 5.9090 6.2554 6.2554 10.7459 10.7459 11.1625 11.1654 12.2183 12.2183 14.0093 14.0093 14.1993 14.2005 14.7551 14.7551 k = 0.5000 0.2887 0.2041 ( 2252 PWs) bands (ev): 0.8779 0.8779 1.6117 1.6117 1.6191 1.6191 2.1868 2.1868 2.2672 2.2672 2.2772 2.2772 4.3276 4.3276 5.0504 5.0504 5.3759 5.3759 5.6044 5.6044 5.9080 5.9080 6.2503 6.2503 10.7448 10.7448 11.1629 11.1629 12.2183 12.2183 14.0078 14.0078 14.1981 14.1981 14.7545 14.7545 k = 0.5000 0.2887 0.2041 ( 2252 PWs) bands (ev): 0.8779 0.8779 1.6117 1.6117 1.6191 1.6191 2.1868 2.1868 2.2672 2.2672 2.2772 2.2772 4.3276 4.3276 5.0504 5.0504 5.3759 5.3759 5.6044 5.6044 5.9080 5.9080 6.2503 6.2503 10.7448 10.7448 11.1629 11.1629 12.2183 12.2183 14.0078 14.0078 14.1981 14.1981 14.7545 14.7545 k = 0.5040 0.2770 0.2107 ( 2252 PWs) bands (ev): 0.8766 0.8775 1.6083 1.6138 1.6201 1.6216 2.1838 2.1906 2.2658 2.2666 2.2791 2.2792 4.3264 4.3304 5.0505 5.0505 5.3743 5.3777 5.6031 5.6056 5.9080 5.9080 6.2481 6.2521 10.7309 10.7337 11.1455 11.1456 12.2311 12.2447 13.9879 14.0152 14.1861 14.1891 14.7798 14.7961 k = 0.5081 0.2654 0.2173 ( 2252 PWs) bands (ev): 0.8738 0.8754 1.6064 1.6133 1.6219 1.6287 2.1819 2.1947 2.2635 2.2652 2.2834 2.2841 4.3268 4.3348 5.0505 5.0506 5.3731 5.3799 5.6019 5.6068 5.9081 5.9082 6.2455 6.2535 10.6918 10.6967 11.0989 11.0993 12.2785 12.3048 13.9484 14.0050 14.1675 14.1824 14.8631 14.8892 k = 0.5121 0.2538 0.2239 ( 2246 PWs) bands (ev): 0.8696 0.8717 1.6064 1.6122 1.6242 1.6382 2.1813 2.1989 2.2613 2.2642 2.2894 2.2912 4.3288 4.3407 5.0507 5.0509 5.3724 5.3823 5.6006 5.6080 5.9084 5.9084 6.2426 6.2547 10.6266 10.6321 11.0354 11.0358 12.3491 12.3867 13.8899 13.9662 14.1747 14.1974 14.9835 15.0140 k = 0.5161 0.2421 0.2305 ( 2240 PWs) bands (ev): 0.8640 0.8664 1.6082 1.6112 1.6271 1.6493 2.1821 2.2028 2.2594 2.2637 2.2965 2.3003 4.3323 4.3482 5.0507 5.0513 5.3722 5.3849 5.5994 5.6092 5.9087 5.9089 6.2394 6.2554 10.5356 10.5399 10.9655 10.9660 12.4305 12.4781 13.8262 13.9119 14.2103 14.2340 15.1264 15.1584 k = 0.5202 0.2305 0.2370 ( 2240 PWs) bands (ev): 0.8573 0.8596 1.6101 1.6114 1.6306 1.6613 2.1844 2.2061 2.2578 2.2638 2.3048 2.3116 4.3373 4.3572 5.0507 5.0519 5.3724 5.3877 5.5982 5.6103 5.9091 5.9094 6.2357 6.2559 10.4220 10.4236 10.8939 10.8962 12.5119 12.5676 13.7710 13.8613 14.2647 14.2874 15.2838 15.3161 k = 0.5242 0.2188 0.2436 ( 2240 PWs) bands (ev): 0.8496 0.8515 1.6092 1.6154 1.6354 1.6740 2.1880 2.2088 2.2567 2.2644 2.3144 2.3251 4.3438 4.3675 5.0507 5.0527 5.3734 5.3908 5.5969 5.6114 5.9097 5.9102 6.2318 6.2560 10.2888 10.2906 10.8218 10.8265 12.5841 12.6448 13.7354 13.8265 14.3329 14.3543 15.4513 15.4837 k = 0.5282 0.2072 0.2502 ( 2242 PWs) bands (ev): 0.8410 0.8423 1.6085 1.6195 1.6419 1.6870 2.1927 2.2110 2.2562 2.2652 2.3255 2.3410 4.3517 4.3793 5.0504 5.0536 5.3750 5.3940 5.5957 5.6124 5.9105 5.9113 6.2275 6.2559 10.1408 10.1463 10.7489 10.7559 12.6392 12.6999 13.7287 13.8154 14.4123 14.4325 15.6261 15.6587 k = 0.5323 0.1956 0.2568 ( 2241 PWs) bands (ev): 0.8319 0.8320 1.6079 1.6231 1.6505 1.7001 2.1981 2.2128 2.2566 2.2664 2.3385 2.3591 4.3609 4.3923 5.0501 5.0549 5.3773 5.3974 5.5947 5.6135 5.9116 5.9127 6.2230 6.2556 9.9841 9.9931 10.6745 10.6835 12.6719 12.7268 13.7567 13.8330 14.5013 14.5202 15.8060 15.8394 k = 0.5363 0.1839 0.2634 ( 2243 PWs) bands (ev): 0.8210 0.8222 1.6073 1.6260 1.6610 1.7128 2.2036 2.2145 2.2582 2.2676 2.3536 2.3794 4.3713 4.4065 5.0496 5.0565 5.3805 5.4010 5.5937 5.6146 5.9130 5.9145 6.2182 6.2550 9.8216 9.8339 10.5981 10.6090 12.6806 12.7251 13.8191 13.8802 14.5987 14.6163 15.9891 16.0240 k = 0.5403 0.1723 0.2700 ( 2241 PWs) bands (ev): 0.8093 0.8121 1.6071 1.6286 1.6730 1.7251 2.2086 2.2162 2.2612 2.2689 2.3712 2.4017 4.3830 4.4217 5.0490 5.0585 5.3846 5.4047 5.5929 5.6157 5.9148 5.9168 6.2132 6.2544 9.6555 9.6708 10.5199 10.5324 12.6680 12.7001 13.9102 13.9540 14.7034 14.7196 16.1734 16.2108 k = 0.5444 0.1606 0.2766 ( 2244 PWs) bands (ev): 0.7972 0.8018 1.6069 1.6309 1.6861 1.7366 2.2124 2.2179 2.2659 2.2702 2.3915 2.4259 4.3956 4.4378 5.0481 5.0609 5.3894 5.4086 5.5923 5.6170 5.9171 5.9196 6.2081 6.2537 9.4875 9.5054 10.4399 10.4539 12.6387 12.6589 14.0225 14.0490 14.8145 14.8291 16.3564 16.3978 k = 0.5484 0.1490 0.2831 ( 2242 PWs) bands (ev): 0.7848 0.7913 1.6069 1.6329 1.7001 1.7475 2.2150 2.2199 2.2716 2.2721 2.4150 2.4519 4.4093 4.4546 5.0470 5.0639 5.3952 5.4124 5.5919 5.6183 5.9199 5.9230 6.2030 6.2530 9.3187 9.3390 10.3587 10.3739 12.5978 12.6075 14.1495 14.1597 14.9311 14.9440 16.5352 16.5823 k = 0.5524 0.1374 0.2897 ( 2240 PWs) bands (ev): 0.7722 0.7808 1.6070 1.6348 1.7146 1.7575 2.2164 2.2221 2.2728 2.2793 2.4415 2.4795 4.4237 4.4720 5.0458 5.0675 5.4017 5.4163 5.5918 5.6198 5.9234 5.9270 6.1979 6.2525 9.1501 9.1725 10.2764 10.2927 12.5494 12.5503 14.2815 14.2865 15.0524 15.0635 16.7060 16.7610 k = 0.5565 0.1257 0.2963 ( 2237 PWs) bands (ev): 0.7596 0.7703 1.6073 1.6365 1.7294 1.7666 2.2170 2.2245 2.2741 2.2870 2.4711 2.5088 4.4389 4.4897 5.0442 5.0718 5.4090 5.4200 5.5922 5.6215 5.9277 5.9317 6.1930 6.2522 8.9826 9.0068 10.1936 10.2108 12.4901 12.4964 14.4109 14.4300 15.1779 15.1868 16.8635 16.9287 k = 0.5605 0.1141 0.3029 ( 2233 PWs) bands (ev): 0.7471 0.7599 1.6077 1.6381 1.7443 1.7750 2.2171 2.2272 2.2753 2.2949 2.5035 2.5394 4.4547 4.5076 5.0425 5.0770 5.4170 5.4234 5.5931 5.6235 5.9328 5.9370 6.1883 6.2522 8.8170 8.8427 10.1106 10.1286 12.4287 12.4409 14.5449 14.5780 15.3067 15.3132 17.0005 17.0779 k = 0.5645 0.1024 0.3095 ( 2235 PWs) bands (ev): 0.7347 0.7497 1.6082 1.6395 1.7590 1.7825 2.2168 2.2302 2.2765 2.3026 2.5384 2.5713 4.4710 4.5253 5.0404 5.0831 5.4254 5.4264 5.5945 5.6258 5.9388 5.9431 6.1840 6.2527 8.6539 8.6808 10.0277 10.0464 12.3671 12.3842 14.6815 14.7284 15.4382 15.4421 17.1082 17.1967 k = 0.5685 0.0908 0.3161 ( 2233 PWs) bands (ev): 0.7226 0.7397 1.6088 1.6408 1.7735 1.7894 2.2164 2.2334 2.2776 2.3102 2.5756 2.6044 4.4877 4.5428 5.0379 5.0902 5.4287 5.4341 5.5967 5.6287 5.9459 5.9498 6.1803 6.2537 8.4941 8.5218 9.9453 9.9645 12.3060 12.3273 14.8185 14.8798 15.5719 15.5728 17.1783 17.2699 k = 0.5726 0.0792 0.3226 ( 2240 PWs) bands (ev): 0.7108 0.7299 1.6095 1.6419 1.7874 1.7955 2.2158 2.2369 2.2786 2.3173 2.6145 2.6384 4.5046 4.5597 5.0348 5.0982 5.4303 5.4429 5.5995 5.6321 5.9542 5.9572 6.1773 6.2553 8.3382 8.3664 9.8637 9.8835 12.2458 12.2706 14.9540 15.0305 15.7046 15.7071 17.2074 17.2868 k = 0.5766 0.0675 0.3292 ( 2240 PWs) bands (ev): 0.6994 0.7204 1.6104 1.6430 1.8009 1.8011 2.2153 2.2406 2.2796 2.3243 2.6549 2.6731 4.5217 4.5759 5.0312 5.1073 5.4312 5.4517 5.6030 5.6362 5.9638 5.9653 6.1752 6.2576 8.1870 8.2154 9.7832 9.8034 12.1868 12.2145 15.0856 15.1786 15.8368 15.8430 17.2015 17.2552 k = 0.5806 0.0559 0.3358 ( 2244 PWs) bands (ev): 0.6884 0.7111 1.6113 1.6439 1.8062 1.8137 2.2148 2.2445 2.2806 2.3308 2.6962 2.7083 4.5388 4.5913 5.0268 5.1172 5.4313 5.4600 5.6071 5.6410 5.9740 5.9748 6.1740 6.2608 8.0414 8.0694 9.7042 9.7247 12.1292 12.1594 15.2107 15.3217 15.9685 15.9788 17.1728 17.1956 k = 0.5847 0.0442 0.3424 ( 2249 PWs) bands (ev): 0.6778 0.7022 1.6123 1.6447 1.8108 1.8258 2.2143 2.2486 2.2815 2.3370 2.7380 2.7438 4.5561 4.6056 5.0213 5.1276 5.4306 5.4678 5.6117 5.6465 5.9834 5.9875 6.1738 6.2646 7.9023 7.9293 9.6268 9.6476 12.0729 12.1053 15.3259 15.4561 16.0986 16.1133 17.1273 17.1353 k = 0.5887 0.0326 0.3490 ( 2243 PWs) bands (ev): 0.6677 0.6936 1.6136 1.6455 1.8151 1.8373 2.2142 2.2530 2.2825 2.3429 2.7794 2.7800 4.5733 4.6189 5.0147 5.1383 5.4296 5.4749 5.6166 5.6528 5.9936 6.0020 6.1746 6.2691 7.7707 7.7962 9.5513 9.5723 12.0180 12.0523 15.4270 15.5771 16.2257 16.2449 17.0649 17.1014 k = 0.5927 0.0210 0.3556 ( 2239 PWs) bands (ev): 0.6581 0.6853 1.6149 1.6462 1.8190 1.8479 2.2141 2.2575 2.2834 2.3485 2.8145 2.8215 4.5906 4.6311 5.0067 5.1485 5.4283 5.4812 5.6213 5.6597 6.0048 6.0185 6.1759 6.2739 7.6479 7.6711 9.4781 9.4992 11.9644 12.0005 15.5091 15.6776 16.3483 16.3719 17.0208 17.0816 k = 0.5968 0.0093 0.3622 ( 2234 PWs) bands (ev): 0.6489 0.6773 1.6163 1.6468 1.8226 1.8578 2.2142 2.2621 2.2844 2.3537 2.8489 2.8622 4.6078 4.6422 4.9968 5.1575 5.4274 5.4866 5.6256 5.6669 6.0174 6.0371 6.1771 6.2783 7.5353 7.5555 9.4073 9.4284 11.9121 11.9498 15.5674 15.7495 16.4647 16.4917 17.0058 17.0846 k = 0.6008-0.0023 0.3687 ( 2238 PWs) bands (ev): 0.6403 0.6696 1.6177 1.6473 1.8259 1.8667 2.2144 2.2666 2.2852 2.3584 2.8822 2.9014 4.6249 4.6522 4.9851 5.1644 5.4274 5.4910 5.6292 5.6741 6.0316 6.0581 6.1775 6.2816 7.4344 7.4509 9.3391 9.3602 11.8611 11.9002 15.5986 15.7859 16.5747 16.6027 17.0271 17.1158 k = 0.6048-0.0140 0.3753 ( 2240 PWs) bands (ev): 0.6321 0.6622 1.6191 1.6476 1.8289 1.8747 2.2148 2.2711 2.2861 2.3628 2.9140 2.9387 4.6419 4.6612 4.9713 5.1683 5.4288 5.4947 5.6319 5.6813 6.0480 6.0816 6.1761 6.2827 7.3469 7.3592 9.2739 9.2949 11.8113 11.8516 15.6022 15.7851 16.6796 16.7044 17.0831 17.1748 k = 0.6089-0.0256 0.3819 ( 2238 PWs) bands (ev): 0.6243 0.6551 1.6207 1.6480 1.8318 1.8820 2.2154 2.2756 2.2871 2.3669 2.9437 2.9735 4.6586 4.6691 4.9554 5.1684 5.4320 5.4975 5.6335 5.6881 6.0670 6.1078 6.1717 6.2802 7.2745 7.2824 9.2119 9.2326 11.7626 11.8041 15.5808 15.7525 16.7815 16.7986 17.1644 17.2550 k = 0.6129-0.0372 0.3885 ( 2242 PWs) bands (ev): 0.6171 0.6482 1.6222 1.6482 1.8344 1.8883 2.2161 2.2797 2.2884 2.3705 2.9711 3.0051 4.6748 4.6759 4.9377 5.1644 5.4373 5.4996 5.6340 5.6944 6.0888 6.1367 6.1635 6.2726 7.2187 7.2224 9.1532 9.1737 11.7149 11.7576 15.5391 15.6964 16.8807 16.8872 17.2585 17.3462 k = 0.6169-0.0489 0.3951 ( 2244 PWs) bands (ev): 0.6102 0.6415 1.6238 1.6484 1.8369 1.8938 2.2171 2.2830 2.2904 2.3738 2.9954 3.0331 4.6815 4.6900 4.9185 5.1563 5.4442 5.5010 5.6335 5.7002 6.1119 6.1529 6.1680 6.2594 7.1805 7.1808 9.0982 9.1182 11.6683 11.7120 15.4824 15.6248 16.9710 16.9759 17.3543 17.4381 k = 0.6210-0.0605 0.4017 ( 2245 PWs) bands (ev): 0.6036 0.6351 1.6255 1.6486 1.8391 1.8984 2.2182 2.2852 2.2936 2.3767 3.0163 3.0568 4.6856 4.7034 4.8990 5.1449 5.4522 5.5016 5.6324 5.7054 6.1195 6.1569 6.1986 6.2433 7.1583 7.1598 9.0470 9.0665 11.6225 11.6673 15.4152 15.5439 17.0494 17.0652 17.4427 17.5218 k = 0.6250-0.0722 0.4082 ( 2245 PWs) bands (ev): 0.5975 0.6287 1.6272 1.6488 1.8413 1.9022 2.2196 2.2865 2.2975 2.3793 3.0332 3.0758 4.6878 4.7132 4.8812 5.1311 5.4605 5.5016 5.6309 5.7100 6.1011 6.1872 6.2000 6.2536 7.1542 7.1562 8.9999 9.0188 11.5776 11.6235 15.3412 15.4577 17.1214 17.1467 17.5172 17.5912 k = 0.6250-0.0722 0.4082 ( 2245 PWs) bands (ev): 0.5975 0.6287 1.6272 1.6488 1.8413 1.9022 2.2196 2.2865 2.2975 2.3793 3.0332 3.0758 4.6878 4.7132 4.8812 5.1311 5.4605 5.5016 5.6309 5.7100 6.1011 6.1872 6.2000 6.2536 7.1542 7.1562 8.9999 9.0188 11.5776 11.6235 15.3412 15.4577 17.1214 17.1467 17.5172 17.5912 k = 0.6181-0.0682 0.4196 ( 2249 PWs) bands (ev): 0.5974 0.6289 1.6271 1.6487 1.8412 1.9022 2.2198 2.2865 2.2974 2.3789 3.0335 3.0764 4.6875 4.7150 4.8818 5.1310 5.4601 5.5018 5.6299 5.7093 6.1005 6.1876 6.2026 6.2553 7.1506 7.1582 8.9887 9.0073 11.5927 11.6387 15.3427 15.4595 17.0561 17.0854 17.5695 17.6515 k = 0.6111-0.0642 0.4309 ( 2243 PWs) bands (ev): 0.5974 0.6293 1.6270 1.6487 1.8410 1.9024 2.2208 2.2866 2.2972 2.3778 3.0343 3.0783 4.6872 4.7203 4.8838 5.1305 5.4590 5.5026 5.6269 5.7076 6.0992 6.1895 6.2097 6.2607 7.1445 7.1593 8.9558 8.9736 11.6371 11.6832 15.3471 15.4648 16.9176 16.9515 17.6692 17.7763 k = 0.6042-0.0601 0.4423 ( 2243 PWs) bands (ev): 0.5973 0.6300 1.6269 1.6487 1.8407 1.9026 2.2223 2.2867 2.2967 2.3759 3.0357 3.0813 4.6873 4.7279 4.8872 5.1298 5.4570 5.5035 5.6223 5.7047 6.0977 6.1933 6.2196 6.2699 7.1365 7.1588 8.9039 8.9203 11.7084 11.7547 15.3541 15.4733 16.7566 16.7939 17.7581 17.9037 k = 0.5972-0.0561 0.4536 ( 2242 PWs) bands (ev): 0.5972 0.6310 1.6266 1.6486 1.8403 1.9029 2.2243 2.2868 2.2961 2.3733 3.0376 3.0854 4.6885 4.7373 4.8921 5.1290 5.4542 5.5041 5.6165 5.7011 6.0964 6.1987 6.2315 6.2830 7.1265 7.1565 8.8365 8.8512 11.8029 11.8495 15.3632 15.4846 16.5889 16.6291 17.8097 17.9857 k = 0.5903-0.0521 0.4649 ( 2241 PWs) bands (ev): 0.5971 0.6322 1.6263 1.6484 1.8399 1.9033 2.2269 2.2870 2.2953 2.3700 3.0401 3.0906 4.6907 4.7480 4.8990 5.1281 5.4503 5.5038 5.6104 5.6970 6.0960 6.2057 6.2448 6.2999 7.1141 7.1522 8.7576 8.7704 11.9169 11.9639 15.3735 15.4977 16.4210 16.4634 17.8160 17.9878 k = 0.5833-0.0481 0.4763 ( 2235 PWs) bands (ev): 0.5971 0.6335 1.6260 1.6484 1.8394 1.9038 2.2299 2.2873 2.2945 2.3662 3.0431 3.0965 4.6940 4.7594 4.9079 5.1273 5.4453 5.5018 5.6047 5.6929 6.0967 6.2139 6.2594 6.3203 7.0990 7.1456 8.6711 8.6822 12.0467 12.0942 15.3832 15.5105 16.2577 16.3015 17.7830 17.9314 k = 0.5764-0.0441 0.4876 ( 2243 PWs) bands (ev): 0.5970 0.6350 1.6255 1.6481 1.8388 1.9042 2.2333 2.2875 2.2934 2.3616 3.0465 3.1031 4.6981 4.7712 4.9193 5.1266 5.4388 5.4972 5.6003 5.6890 6.0985 6.2233 6.2750 6.3434 7.0808 7.1361 8.5803 8.5905 12.1889 12.2369 15.3885 15.5182 16.1050 16.1486 17.7218 17.8462 k = 0.5694-0.0401 0.4990 ( 2235 PWs) bands (ev): 0.5970 0.6365 1.6252 1.6480 1.8383 1.9047 2.2372 2.2879 2.2926 2.3567 3.0503 3.1103 4.7031 4.7829 4.9333 5.1264 5.4308 5.4897 5.5978 5.6858 6.1017 6.2340 6.2916 6.3690 7.0592 7.1235 8.4880 8.4991 12.3405 12.3893 15.3820 15.5098 15.9739 16.0141 17.6419 17.7458 k = 0.5625-0.0361 0.5103 ( 2235 PWs) bands (ev): 0.5971 0.6381 1.6247 1.6477 1.8377 1.9052 2.2413 2.2882 2.2916 2.3514 3.0544 3.1178 4.7085 4.7943 4.9502 5.1266 5.4210 5.4792 5.5971 5.6835 6.1062 6.2458 6.3091 6.3964 7.0335 7.1069 8.3974 8.4110 12.4991 12.5486 15.3509 15.4662 15.8795 15.9167 17.5495 17.6363 k = 0.5556-0.0321 0.5217 ( 2227 PWs) bands (ev): 0.5972 0.6398 1.6244 1.6476 1.8372 1.9058 2.2457 2.2887 2.2908 2.3458 3.0588 3.1255 4.7142 4.8052 4.9699 5.1276 5.4094 5.4662 5.5981 5.6822 6.1120 6.2591 6.3272 6.4254 7.0034 7.0858 8.3113 8.3285 12.6623 12.7125 15.2815 15.3757 15.8263 15.8789 17.4493 17.5210 k = 0.5486-0.0281 0.5330 ( 2227 PWs) bands (ev): 0.5974 0.6413 1.6240 1.6473 1.8367 1.9063 2.2502 2.2892 2.2900 2.3398 3.0632 3.1331 4.7199 4.8153 4.9920 5.1293 5.3960 5.4512 5.6000 5.6818 6.1189 6.2738 6.3455 6.4557 6.9689 7.0598 8.2324 8.2534 12.8280 12.8789 15.1745 15.2515 15.8125 15.8901 17.3445 17.4022 k = 0.5417-0.0241 0.5443 ( 2227 PWs) bands (ev): 0.5976 0.6428 1.6236 1.6471 1.8362 1.9068 2.2547 2.2891 2.2899 2.3337 3.0676 3.1405 4.7253 4.8247 5.0163 5.1320 5.3810 5.4349 5.6024 5.6821 6.1269 6.2899 6.3636 6.4868 6.9301 7.0284 8.1628 8.1874 12.9938 13.0455 15.0441 15.1117 15.8289 15.9285 17.2376 17.2816 k = 0.5347-0.0200 0.5557 ( 2227 PWs) bands (ev): 0.5978 0.6442 1.6232 1.6468 1.8358 1.9073 2.2591 2.2887 2.2904 2.3276 3.0719 3.1475 4.7303 4.8332 5.0420 5.1358 5.3645 5.4178 5.6050 5.6830 6.1356 6.3075 6.3812 6.5182 6.8880 6.9922 8.1041 8.1316 13.1574 13.2098 14.9039 14.9669 15.8645 15.9831 17.1313 17.1609 k = 0.5278-0.0160 0.5670 ( 2236 PWs) bands (ev): 0.5980 0.6454 1.6228 1.6465 1.8354 1.9076 2.2633 2.2883 2.2910 2.3216 3.0757 3.1536 4.7347 4.8407 5.0680 5.1406 5.3471 5.4009 5.6075 5.6842 6.1448 6.3262 6.3973 6.5492 6.8443 6.9521 8.0569 8.0864 13.3157 13.3686 14.7626 14.8235 15.9114 16.0489 17.0276 17.0425 k = 0.5208-0.0120 0.5784 ( 2232 PWs) bands (ev): 0.5982 0.6464 1.6226 1.6463 1.8351 1.9080 2.2671 2.2883 2.2918 2.3160 3.0791 3.1590 4.7385 4.8471 5.0925 5.1469 5.3296 5.3849 5.6097 5.6855 6.1539 6.3459 6.4111 6.5781 6.8026 6.9104 8.0216 8.0520 13.4639 13.5171 14.6272 14.6873 15.9637 16.1224 16.9229 16.9366 k = 0.5139-0.0080 0.5897 ( 2236 PWs) bands (ev): 0.5984 0.6472 1.6224 1.6461 1.8349 1.9083 2.2703 2.2884 2.2924 2.3112 3.0817 3.1630 4.7413 4.8520 5.1124 5.1551 5.3131 5.3712 5.6115 5.6866 6.1621 6.3656 6.4205 6.6014 6.7687 6.8709 7.9976 8.0282 13.5938 13.6470 14.5067 14.5667 16.0146 16.1985 16.8179 16.8536 k = 0.5069-0.0040 0.6010 ( 2239 PWs) bands (ev): 0.5985 0.6477 1.6222 1.6460 1.8348 1.9085 2.2724 2.2885 2.2929 2.3078 3.0835 3.1657 4.7431 4.8551 5.1242 5.1644 5.3004 5.3615 5.6125 5.6874 6.1681 6.3839 6.4230 6.6140 6.7500 6.8398 7.9840 8.0144 13.6894 13.7423 14.4168 14.4773 16.0544 16.2657 16.7325 16.7951 k = 0.5000 0.0000 0.6124 ( 2244 PWs) bands (ev): 0.5986 0.6478 1.6221 1.6459 1.8347 1.9085 2.2732 2.2886 2.2929 2.3065 3.0840 3.1666 4.7438 4.8563 5.1277 5.1691 5.2954 5.3578 5.6129 5.6876 6.1706 6.3945 6.4201 6.6162 6.7461 6.8272 7.9797 8.0100 13.7261 13.7786 14.3822 14.4430 16.0703 16.2964 16.6957 16.7730 k = 0.5000 0.0000 0.6124 ( 2244 PWs) bands (ev): 0.5986 0.6478 1.6221 1.6459 1.8347 1.9085 2.2732 2.2886 2.2929 2.3065 3.0840 3.1666 4.7438 4.8563 5.1277 5.1691 5.2954 5.3578 5.6129 5.6876 6.1706 6.3945 6.4201 6.6162 6.7461 6.8272 7.9797 8.0100 13.7261 13.7786 14.3822 14.4430 16.0703 16.2964 16.6957 16.7730 k = 0.5000 0.0080 0.6010 ( 2242 PWs) bands (ev): 0.5989 0.6481 1.6220 1.6460 1.8346 1.9082 2.2729 2.2881 2.2928 2.3070 3.0821 3.1641 4.7422 4.8544 5.1273 5.1676 5.2968 5.3613 5.6122 5.6867 6.1693 6.3909 6.4129 6.6155 6.7448 6.8447 7.9872 8.0179 13.7244 13.7769 14.3773 14.4378 16.0737 16.3000 16.7023 16.7800 k = 0.5000 0.0160 0.5897 ( 2232 PWs) bands (ev): 0.6001 0.6490 1.6217 1.6463 1.8343 1.9073 2.2720 2.2867 2.2927 2.3082 3.0763 3.1569 4.7375 4.8488 5.1261 5.1635 5.3009 5.3714 5.6099 5.6838 6.1655 6.3770 6.3988 6.6028 6.7604 6.8841 8.0093 8.0412 13.7194 13.7717 14.3628 14.4223 16.0840 16.3107 16.7217 16.8008 k = 0.5000 0.0241 0.5784 ( 2230 PWs) bands (ev): 0.6019 0.6504 1.6211 1.6466 1.8338 1.9057 2.2705 2.2843 2.2929 2.3097 3.0666 3.1446 4.7300 4.8397 5.1242 5.1576 5.3078 5.3863 5.6062 5.6791 6.1597 6.3521 6.3857 6.5727 6.8028 6.9344 8.0454 8.0787 13.7112 13.7632 14.3394 14.3972 16.1005 16.3280 16.7535 16.8348 k = 0.5000 0.0321 0.5670 ( 2234 PWs) bands (ev): 0.6045 0.6523 1.6203 1.6469 1.8330 1.9033 2.2684 2.2813 2.2931 2.3111 3.0531 3.1277 4.7202 4.8275 5.1215 5.1509 5.3171 5.4044 5.6012 5.6727 6.1523 6.3234 6.3714 6.5333 6.8634 6.9927 8.0947 8.1292 13.6997 13.7514 14.3081 14.3637 16.1225 16.3515 16.7970 16.8813 k = 0.5000 0.0401 0.5557 ( 2234 PWs) bands (ev): 0.6077 0.6548 1.6193 1.6473 1.8320 1.9002 2.2660 2.2780 2.2935 2.3125 3.0362 3.1064 4.7085 4.8129 5.1183 5.1438 5.3285 5.4244 5.5949 5.6649 6.1439 6.2944 6.3547 6.4904 6.9358 7.0587 8.1557 8.1910 13.6852 13.7365 14.2703 14.3230 16.1490 16.3803 16.8512 16.9392 k = 0.5000 0.0481 0.5443 ( 2232 PWs) bands (ev): 0.6117 0.6579 1.6183 1.6478 1.8307 1.8965 2.2633 2.2745 2.2937 2.3135 3.0160 3.0811 4.6954 4.7963 5.1146 5.1369 5.3412 5.4450 5.5877 5.6560 6.1347 6.2666 6.3357 6.4470 7.0171 7.1322 8.2273 8.2628 13.6677 13.7186 14.2272 14.2766 16.1790 16.4135 16.9149 17.0071 k = 0.5000 0.0561 0.5330 ( 2234 PWs) bands (ev): 0.6163 0.6614 1.6171 1.6481 1.8292 1.8920 2.2601 2.2710 2.2939 2.3142 2.9928 3.0521 4.6813 4.7785 5.1105 5.1301 5.3547 5.4654 5.5796 5.6463 6.1247 6.2405 6.3147 6.4054 7.1061 7.2131 8.3079 8.3431 13.6472 13.6980 14.1802 14.2258 16.2112 16.4500 16.9866 17.0837 k = 0.5000 0.0642 0.5217 ( 2236 PWs) bands (ev): 0.6217 0.6656 1.6158 1.6485 1.8274 1.8867 2.2566 2.2677 2.2939 2.3146 2.9669 3.0198 4.6665 4.7597 5.1061 5.1234 5.3683 5.4849 5.5708 5.6361 6.1135 6.2165 6.2912 6.3680 7.2019 7.3013 8.3964 8.4308 13.6239 13.6748 14.1304 14.1722 16.2442 16.4885 17.0646 17.1675 k = 0.5000 0.0722 0.5103 ( 2240 PWs) bands (ev): 0.6278 0.6702 1.6145 1.6487 1.8253 1.8806 2.2528 2.2645 2.2936 2.3145 2.9387 2.9846 4.6512 4.7406 5.1014 5.1170 5.3817 5.5028 5.5618 5.6260 6.1007 6.1949 6.2647 6.3372 7.3041 7.3964 8.4917 8.5250 13.5975 13.6494 14.0786 14.1174 16.2764 16.5272 17.1469 17.2567 k = 0.5000 0.0802 0.4990 ( 2236 PWs) bands (ev): 0.6345 0.6754 1.6133 1.6489 1.8230 1.8739 2.2488 2.2616 2.2933 2.3142 2.9086 2.9470 4.6355 4.7212 5.0966 5.1107 5.3943 5.5175 5.5540 5.6165 6.0857 6.1758 6.2361 6.3139 7.4122 7.4981 8.5927 8.6247 13.5680 13.6221 14.0254 14.0630 16.3056 16.5636 17.2311 17.3492 k = 0.5000 0.0882 0.4876 ( 2240 PWs) bands (ev): 0.6419 0.6811 1.6120 1.6490 1.8204 1.8662 2.2447 2.2588 2.2927 2.3133 2.8766 2.9074 4.6195 4.7018 5.0917 5.1046 5.4057 5.5242 5.5517 5.6081 6.0686 6.1570 6.2095 6.2967 7.5259 7.6059 8.6987 8.7292 13.5354 13.5933 13.9710 14.0107 16.3292 16.5945 17.3135 17.4423 k = 0.5000 0.0962 0.4763 ( 2244 PWs) bands (ev): 0.6499 0.6873 1.6107 1.6489 1.8173 1.8576 2.2405 2.2562 2.2919 2.3120 2.8432 2.8665 4.6032 4.6824 5.0868 5.0988 5.4155 5.5193 5.5582 5.6015 6.0500 6.1355 6.1898 6.2839 7.6449 7.7194 8.8089 8.8378 13.4996 13.5633 13.9159 13.9617 16.3441 16.6153 17.3888 17.5316 k = 0.5000 0.1042 0.4649 ( 2240 PWs) bands (ev): 0.6586 0.6940 1.6096 1.6487 1.8139 1.8484 2.2364 2.2540 2.2910 2.3104 2.8086 2.8249 4.5867 4.6632 5.0820 5.0933 5.4233 5.5095 5.5664 5.5978 6.0310 6.1102 6.1786 6.2743 7.7689 7.8384 8.9226 8.9499 13.4608 13.5323 13.8610 13.9164 16.3464 16.6197 17.4498 17.6094 k = 0.5000 0.1123 0.4536 ( 2238 PWs) bands (ev): 0.6679 0.7012 1.6085 1.6484 1.8100 1.8384 2.2324 2.2518 2.2898 2.3084 2.7724 2.7838 4.5700 4.6439 5.0773 5.0882 5.4291 5.4983 5.5716 5.5979 6.0125 6.0838 6.1731 6.2670 7.8976 7.9623 9.0393 9.0650 13.4194 13.5002 13.8075 13.8748 16.3316 16.6006 17.4877 17.6620 k = 0.5000 0.1203 0.4423 ( 2238 PWs) bands (ev): 0.6778 0.7088 1.6075 1.6480 1.8054 1.8278 2.2286 2.2499 2.2884 2.3061 2.7334 2.7449 4.5532 4.6247 5.0730 5.0835 5.4325 5.4868 5.5738 5.6015 5.9952 6.0584 6.1711 6.2615 8.0307 8.0909 9.1583 9.1825 13.3760 13.4670 13.7562 13.8370 16.2958 16.5511 17.4980 17.6711 k = 0.5000 0.1283 0.4309 ( 2236 PWs) bands (ev): 0.6882 0.7169 1.6066 1.6474 1.7998 1.8170 2.2250 2.2482 2.2866 2.3034 2.6922 2.7084 4.5363 4.6054 5.0689 5.0792 5.4338 5.4753 5.5748 5.6062 5.9796 6.0350 6.1713 6.2575 8.1679 8.2238 9.2792 9.3018 13.3311 13.4327 13.7080 13.8027 16.2359 16.4681 17.4831 17.6304 k = 0.5000 0.1363 0.4196 ( 2230 PWs) bands (ev): 0.6991 0.7254 1.6058 1.6467 1.7924 1.8068 2.2216 2.2468 2.2847 2.3004 2.6507 2.6732 4.5193 4.5861 5.0654 5.0753 5.4332 5.4642 5.5758 5.6105 5.9658 6.0140 6.1730 6.2547 8.3089 8.3607 9.4013 9.4225 13.2853 13.3970 13.6636 13.7719 16.1510 16.3536 17.4461 17.5527 k = 0.5000 0.1443 0.4082 ( 2226 PWs) bands (ev): 0.7105 0.7343 1.6052 1.6458 1.7825 1.7980 2.2185 2.2455 2.2822 2.2973 2.6100 2.6388 4.5025 4.5668 5.0623 5.0718 5.4308 5.4537 5.5773 5.6140 5.9539 5.9955 6.1758 6.2529 8.4535 8.5012 9.5240 9.5440 13.2391 13.3600 13.6236 13.7445 16.0429 16.2139 17.3848 17.4512 k = 0.5000 0.1524 0.3969 ( 2234 PWs) bands (ev): 0.7222 0.7435 1.6045 1.6446 1.7700 1.7902 2.2156 2.2443 2.2791 2.2940 2.5704 2.6051 4.4857 4.5474 5.0597 5.0686 5.4267 5.4442 5.5791 5.6164 5.9440 5.9793 6.1794 6.2517 8.6013 8.6451 9.6468 9.6657 13.1931 13.3215 13.5885 13.7205 15.9151 16.0563 17.2941 17.3320 k = 0.5000 0.1604 0.3856 ( 2236 PWs) bands (ev): 0.7344 0.7531 1.6040 1.6434 1.7564 1.7826 2.2130 2.2432 2.2754 2.2908 2.5328 2.5724 4.4693 4.5282 5.0576 5.0658 5.4213 5.4361 5.5811 5.6178 5.9357 5.9655 6.1835 6.2513 8.7520 8.7919 9.7690 9.7869 13.1474 13.2813 13.5588 13.6999 15.7724 15.8876 17.1725 17.1988 k = 0.5000 0.1684 0.3742 ( 2240 PWs) bands (ev): 0.7467 0.7629 1.6037 1.6420 1.7420 1.7747 2.2106 2.2422 2.2710 2.2878 2.4975 2.5408 4.4531 4.5091 5.0559 5.0634 5.4146 5.4294 5.5831 5.6185 5.9291 5.9539 6.1882 6.2512 8.9052 8.9413 9.8900 9.9071 13.1020 13.2394 13.5350 13.6830 15.6192 15.7130 17.0262 17.0525 k = 0.5000 0.1764 0.3629 ( 2236 PWs) bands (ev): 0.7593 0.7729 1.6036 1.6405 1.7273 1.7662 2.2087 2.2411 2.2663 2.2850 2.4648 2.5105 4.4375 4.4903 5.0546 5.0613 5.4076 5.4236 5.5851 5.6186 5.9239 5.9441 6.1931 6.2516 9.0607 9.0930 10.0091 10.0255 13.0570 13.1952 13.5174 13.6701 15.4598 15.5367 16.8645 16.8930 k = 0.5000 0.1844 0.3515 ( 2232 PWs) bands (ev): 0.7719 0.7831 1.6036 1.6389 1.7127 1.7570 2.2068 2.2395 2.2614 2.2823 2.4351 2.4816 4.4225 4.4720 5.0537 5.0594 5.4008 5.4185 5.5870 5.6182 5.9199 5.9361 6.1981 6.2521 9.2179 9.2464 10.1254 10.1413 13.0117 13.1483 13.5069 13.6617 15.2978 15.3623 16.6933 16.7232 k = 0.5000 0.1925 0.3402 ( 2236 PWs) bands (ev): 0.7845 0.7934 1.6036 1.6370 1.6981 1.7469 2.2050 2.2369 2.2570 2.2797 2.4085 2.4541 4.4082 4.4543 5.0530 5.0578 5.3945 5.4137 5.5887 5.6175 5.9168 5.9295 6.2033 6.2528 9.3763 9.4010 10.2383 10.2537 12.9655 13.0979 13.5040 13.6585 15.1364 15.1926 16.5161 16.5466 k = 0.5000 0.2005 0.3289 ( 2228 PWs) bands (ev): 0.7969 0.8036 1.6040 1.6351 1.6841 1.7362 2.2033 2.2329 2.2541 2.2773 2.3853 2.4283 4.3947 4.4373 5.0525 5.0565 5.3890 5.4093 5.5903 5.6167 5.9145 5.9243 6.2085 6.2536 9.5354 9.5563 10.3471 10.3619 12.9173 13.0430 13.5096 13.6613 14.9784 15.0301 16.3354 16.3662 k = 0.5000 0.2085 0.3175 ( 2234 PWs) bands (ev): 0.8090 0.8138 1.6043 1.6329 1.6708 1.7246 2.2011 2.2276 2.2526 2.2748 2.3651 2.4040 4.3822 4.4211 5.0521 5.0553 5.3842 5.4051 5.5917 5.6157 5.9127 5.9200 6.2135 6.2544 9.6943 9.7113 10.4509 10.4651 12.8657 12.9826 13.5244 13.6710 14.8271 14.8770 16.1533 16.1842 k = 0.5000 0.2165 0.3062 ( 2228 PWs) bands (ev): 0.8205 0.8238 1.6049 1.6304 1.6587 1.7124 2.1986 2.2220 2.2524 2.2725 2.3482 2.3816 4.3707 4.4059 5.0519 5.0543 5.3803 5.4012 5.5931 5.6147 5.9114 5.9167 6.2185 6.2551 9.8519 9.8650 10.5493 10.5627 12.8091 12.9156 13.5490 13.6886 14.6853 14.7351 15.9715 16.0025 k = 0.5000 0.2245 0.2948 ( 2242 PWs) bands (ev): 0.8313 0.8335 1.6054 1.6273 1.6480 1.6996 2.1950 2.2170 2.2527 2.2702 2.3336 2.3611 4.3604 4.3918 5.0516 5.0534 5.3772 5.3974 5.5943 5.6135 5.9104 5.9141 6.2232 6.2555 10.0068 10.0160 10.6419 10.6542 12.7463 12.8413 13.5839 13.7152 14.5561 14.6060 15.7914 15.8227 k = 0.5000 0.2325 0.2835 ( 2240 PWs) bands (ev): 0.8410 0.8430 1.6061 1.6236 1.6396 1.6866 2.1911 2.2130 2.2537 2.2682 2.3215 2.3428 4.3513 4.3788 5.0515 5.0527 5.3749 5.3940 5.5956 5.6125 5.9097 5.9122 6.2277 6.2559 10.1570 10.1623 10.7289 10.7397 12.6762 12.7594 13.6291 13.7513 14.4417 14.4914 15.6146 15.6463 k = 0.5000 0.2406 0.2722 ( 2236 PWs) bands (ev): 0.8497 0.8520 1.6069 1.6191 1.6337 1.6737 2.1872 2.2096 2.2551 2.2665 2.3112 2.3267 4.3435 4.3672 5.0513 5.0521 5.3733 5.3907 5.5969 5.6114 5.9092 5.9108 6.2319 6.2560 10.2995 10.3010 10.8106 10.8197 12.5989 12.6704 13.6842 13.7969 14.3443 14.3925 15.4427 15.4748 k = 0.5000 0.2486 0.2608 ( 2240 PWs) bands (ev): 0.8574 0.8599 1.6074 1.6150 1.6296 1.6610 2.1840 2.2063 2.2568 2.2652 2.3024 2.3128 4.3371 4.3569 5.0511 5.0515 5.3724 5.3877 5.5982 5.6103 5.9088 5.9097 6.2358 6.2559 10.4281 10.4301 10.8883 10.8953 12.5158 12.5759 13.7480 13.8511 14.2653 14.3104 15.2777 15.3100 k = 0.5000 0.2566 0.2495 ( 2244 PWs) bands (ev): 0.8641 0.8665 1.6070 1.6127 1.6265 1.6490 2.1820 2.2028 2.2588 2.2645 2.2949 2.3011 4.3322 4.3480 5.0509 5.0511 5.3721 5.3848 5.5994 5.6092 5.9085 5.9090 6.2394 6.2554 10.5389 10.5434 10.9631 10.9680 12.4302 12.4792 13.8177 13.9106 14.2063 14.2464 15.1223 15.1543 k = 0.5000 0.2646 0.2381 ( 2248 PWs) bands (ev): 0.8696 0.8718 1.6061 1.6126 1.6240 1.6381 2.1812 2.1988 2.2610 2.2646 2.2885 2.2917 4.3287 4.3406 5.0507 5.0508 5.3724 5.3822 5.6006 5.6080 5.9083 5.9085 6.2427 6.2546 10.6281 10.6337 11.0349 11.0377 12.3481 12.3859 13.8879 13.9675 14.1708 14.2029 14.9811 15.0115 k = 0.5000 0.2726 0.2268 ( 2250 PWs) bands (ev): 0.8738 0.8754 1.6064 1.6134 1.6218 1.6287 2.1819 2.1947 2.2635 2.2654 2.2831 2.2843 4.3268 4.3347 5.0506 5.0506 5.3732 5.3798 5.6019 5.6068 5.9081 5.9082 6.2456 6.2535 10.6924 10.6973 11.0991 11.1002 12.2778 12.3040 13.9484 14.0057 14.1660 14.1841 14.8619 14.8879 k = 0.5000 0.2807 0.2155 ( 2252 PWs) bands (ev): 0.8766 0.8775 1.6083 1.6138 1.6201 1.6215 2.1838 2.1905 2.2658 2.2667 2.2790 2.2792 4.3265 4.3304 5.0505 5.0505 5.3743 5.3777 5.6031 5.6056 5.9080 5.9080 6.2481 6.2521 10.7311 10.7338 11.1457 11.1458 12.2309 12.2444 13.9881 14.0152 14.1860 14.1894 14.7794 14.7957 k = 0.5000 0.2887 0.2041 ( 2252 PWs) bands (ev): 0.8779 0.8779 1.6117 1.6117 1.6191 1.6191 2.1868 2.1868 2.2672 2.2672 2.2772 2.2772 4.3276 4.3276 5.0504 5.0504 5.3759 5.3759 5.6044 5.6044 5.9080 5.9080 6.2503 6.2503 10.7448 10.7448 11.1629 11.1629 12.2183 12.2183 14.0078 14.0078 14.1981 14.1981 14.7545 14.7545 k = 0.5000 0.2887 0.2041 ( 2252 PWs) bands (ev): 0.8779 0.8779 1.6117 1.6117 1.6191 1.6191 2.1868 2.1868 2.2672 2.2672 2.2772 2.2772 4.3276 4.3276 5.0504 5.0504 5.3759 5.3759 5.6044 5.6044 5.9080 5.9080 6.2503 6.2503 10.7448 10.7448 11.1629 11.1629 12.2183 12.2183 14.0078 14.0078 14.1981 14.1981 14.7545 14.7545 k = 0.4960 0.2863 0.2173 ( 2252 PWs) bands (ev): 0.8766 0.8775 1.6083 1.6138 1.6201 1.6216 2.1838 2.1906 2.2658 2.2666 2.2791 2.2792 4.3264 4.3304 5.0505 5.0505 5.3743 5.3777 5.6031 5.6056 5.9080 5.9080 6.2481 6.2521 10.7309 10.7337 11.1455 11.1456 12.2311 12.2447 13.9879 14.0152 14.1861 14.1891 14.7798 14.7961 k = 0.4919 0.2840 0.2305 ( 2252 PWs) bands (ev): 0.8738 0.8754 1.6064 1.6133 1.6219 1.6287 2.1819 2.1947 2.2635 2.2652 2.2834 2.2841 4.3268 4.3348 5.0505 5.0506 5.3731 5.3799 5.6019 5.6068 5.9081 5.9082 6.2455 6.2535 10.6918 10.6967 11.0989 11.0993 12.2785 12.3048 13.9484 14.0050 14.1675 14.1824 14.8631 14.8892 k = 0.4879 0.2817 0.2436 ( 2246 PWs) bands (ev): 0.8696 0.8717 1.6064 1.6122 1.6242 1.6382 2.1813 2.1989 2.2613 2.2642 2.2894 2.2912 4.3288 4.3407 5.0507 5.0509 5.3724 5.3823 5.6006 5.6080 5.9084 5.9084 6.2426 6.2547 10.6266 10.6321 11.0354 11.0358 12.3491 12.3867 13.8899 13.9662 14.1747 14.1974 14.9835 15.0140 k = 0.4839 0.2794 0.2568 ( 2240 PWs) bands (ev): 0.8640 0.8664 1.6082 1.6112 1.6271 1.6493 2.1821 2.2028 2.2594 2.2637 2.2965 2.3003 4.3323 4.3482 5.0507 5.0513 5.3722 5.3849 5.5994 5.6092 5.9087 5.9089 6.2394 6.2554 10.5356 10.5399 10.9655 10.9660 12.4305 12.4781 13.8262 13.9119 14.2103 14.2340 15.1264 15.1584 k = 0.4798 0.2770 0.2700 ( 2240 PWs) bands (ev): 0.8573 0.8596 1.6101 1.6114 1.6306 1.6613 2.1844 2.2061 2.2578 2.2638 2.3048 2.3116 4.3373 4.3572 5.0507 5.0519 5.3724 5.3877 5.5982 5.6103 5.9091 5.9094 6.2357 6.2559 10.4220 10.4236 10.8939 10.8962 12.5119 12.5676 13.7710 13.8613 14.2647 14.2874 15.2838 15.3161 k = 0.4758 0.2747 0.2831 ( 2240 PWs) bands (ev): 0.8496 0.8515 1.6092 1.6154 1.6354 1.6740 2.1880 2.2088 2.2567 2.2644 2.3144 2.3251 4.3438 4.3675 5.0507 5.0527 5.3734 5.3908 5.5969 5.6114 5.9097 5.9102 6.2318 6.2560 10.2888 10.2906 10.8218 10.8265 12.5841 12.6448 13.7354 13.8265 14.3329 14.3543 15.4513 15.4837 k = 0.4718 0.2724 0.2963 ( 2242 PWs) bands (ev): 0.8410 0.8423 1.6085 1.6195 1.6419 1.6870 2.1927 2.2110 2.2562 2.2652 2.3255 2.3410 4.3517 4.3793 5.0504 5.0536 5.3750 5.3940 5.5957 5.6124 5.9105 5.9113 6.2275 6.2559 10.1408 10.1463 10.7489 10.7559 12.6392 12.6999 13.7287 13.8154 14.4123 14.4325 15.6261 15.6587 k = 0.4677 0.2701 0.3095 ( 2241 PWs) bands (ev): 0.8319 0.8320 1.6079 1.6231 1.6505 1.7001 2.1981 2.2128 2.2566 2.2664 2.3385 2.3591 4.3609 4.3923 5.0501 5.0549 5.3773 5.3974 5.5947 5.6135 5.9116 5.9127 6.2230 6.2556 9.9841 9.9931 10.6745 10.6835 12.6719 12.7268 13.7567 13.8330 14.5013 14.5202 15.8060 15.8394 k = 0.4637 0.2677 0.3226 ( 2243 PWs) bands (ev): 0.8210 0.8222 1.6073 1.6260 1.6610 1.7128 2.2036 2.2145 2.2582 2.2676 2.3536 2.3794 4.3713 4.4065 5.0496 5.0565 5.3805 5.4010 5.5937 5.6146 5.9130 5.9145 6.2182 6.2550 9.8216 9.8339 10.5981 10.6090 12.6806 12.7251 13.8191 13.8802 14.5987 14.6163 15.9891 16.0240 k = 0.4597 0.2654 0.3358 ( 2241 PWs) bands (ev): 0.8093 0.8121 1.6071 1.6286 1.6730 1.7251 2.2086 2.2162 2.2612 2.2689 2.3712 2.4017 4.3830 4.4217 5.0490 5.0585 5.3846 5.4047 5.5929 5.6157 5.9148 5.9168 6.2132 6.2544 9.6555 9.6708 10.5199 10.5324 12.6680 12.7001 13.9102 13.9540 14.7034 14.7196 16.1734 16.2108 k = 0.4556 0.2631 0.3490 ( 2244 PWs) bands (ev): 0.7972 0.8018 1.6069 1.6309 1.6861 1.7366 2.2124 2.2179 2.2659 2.2702 2.3915 2.4259 4.3956 4.4378 5.0481 5.0609 5.3894 5.4086 5.5923 5.6170 5.9171 5.9196 6.2081 6.2537 9.4875 9.5054 10.4399 10.4539 12.6387 12.6589 14.0225 14.0490 14.8145 14.8291 16.3564 16.3978 k = 0.4516 0.2607 0.3622 ( 2242 PWs) bands (ev): 0.7848 0.7913 1.6069 1.6329 1.7001 1.7475 2.2150 2.2199 2.2716 2.2721 2.4150 2.4519 4.4093 4.4546 5.0470 5.0639 5.3952 5.4124 5.5919 5.6183 5.9199 5.9230 6.2030 6.2530 9.3187 9.3390 10.3587 10.3739 12.5978 12.6075 14.1495 14.1597 14.9311 14.9440 16.5352 16.5823 k = 0.4476 0.2584 0.3753 ( 2240 PWs) bands (ev): 0.7722 0.7808 1.6070 1.6348 1.7146 1.7575 2.2164 2.2221 2.2728 2.2793 2.4415 2.4795 4.4237 4.4720 5.0458 5.0675 5.4017 5.4163 5.5918 5.6198 5.9234 5.9270 6.1979 6.2525 9.1501 9.1725 10.2764 10.2927 12.5494 12.5503 14.2815 14.2865 15.0524 15.0635 16.7060 16.7610 k = 0.4435 0.2561 0.3885 ( 2237 PWs) bands (ev): 0.7596 0.7703 1.6073 1.6365 1.7294 1.7666 2.2170 2.2245 2.2741 2.2870 2.4711 2.5088 4.4389 4.4897 5.0442 5.0718 5.4090 5.4200 5.5922 5.6215 5.9277 5.9317 6.1930 6.2522 8.9826 9.0068 10.1936 10.2108 12.4901 12.4964 14.4109 14.4300 15.1779 15.1868 16.8635 16.9287 k = 0.4395 0.2538 0.4017 ( 2233 PWs) bands (ev): 0.7471 0.7599 1.6077 1.6381 1.7443 1.7750 2.2171 2.2272 2.2753 2.2949 2.5035 2.5394 4.4547 4.5076 5.0425 5.0770 5.4170 5.4234 5.5931 5.6235 5.9328 5.9370 6.1883 6.2522 8.8170 8.8427 10.1106 10.1286 12.4287 12.4409 14.5449 14.5780 15.3067 15.3132 17.0005 17.0779 k = 0.4355 0.2514 0.4148 ( 2235 PWs) bands (ev): 0.7347 0.7497 1.6082 1.6395 1.7590 1.7825 2.2168 2.2302 2.2765 2.3026 2.5384 2.5713 4.4710 4.5253 5.0404 5.0831 5.4254 5.4264 5.5945 5.6258 5.9388 5.9431 6.1840 6.2527 8.6539 8.6808 10.0277 10.0464 12.3671 12.3842 14.6815 14.7284 15.4382 15.4421 17.1082 17.1967 k = 0.4315 0.2491 0.4280 ( 2233 PWs) bands (ev): 0.7226 0.7397 1.6088 1.6408 1.7735 1.7894 2.2164 2.2334 2.2776 2.3102 2.5756 2.6044 4.4877 4.5428 5.0379 5.0902 5.4287 5.4341 5.5967 5.6287 5.9459 5.9498 6.1803 6.2537 8.4941 8.5218 9.9453 9.9645 12.3060 12.3273 14.8185 14.8798 15.5719 15.5728 17.1783 17.2699 k = 0.4274 0.2468 0.4412 ( 2240 PWs) bands (ev): 0.7108 0.7299 1.6095 1.6419 1.7874 1.7955 2.2158 2.2369 2.2786 2.3173 2.6145 2.6384 4.5046 4.5597 5.0348 5.0982 5.4303 5.4429 5.5995 5.6321 5.9542 5.9572 6.1773 6.2553 8.3382 8.3664 9.8637 9.8835 12.2458 12.2706 14.9540 15.0305 15.7046 15.7071 17.2074 17.2868 k = 0.4234 0.2444 0.4543 ( 2240 PWs) bands (ev): 0.6994 0.7204 1.6104 1.6430 1.8009 1.8011 2.2153 2.2406 2.2796 2.3243 2.6549 2.6731 4.5217 4.5759 5.0312 5.1073 5.4312 5.4517 5.6030 5.6362 5.9638 5.9653 6.1752 6.2576 8.1870 8.2154 9.7832 9.8034 12.1868 12.2145 15.0856 15.1786 15.8368 15.8430 17.2015 17.2552 k = 0.4194 0.2421 0.4675 ( 2244 PWs) bands (ev): 0.6884 0.7111 1.6113 1.6439 1.8062 1.8137 2.2148 2.2445 2.2806 2.3308 2.6962 2.7083 4.5388 4.5913 5.0268 5.1172 5.4313 5.4600 5.6071 5.6410 5.9740 5.9748 6.1740 6.2608 8.0414 8.0694 9.7042 9.7247 12.1292 12.1594 15.2107 15.3217 15.9685 15.9788 17.1728 17.1956 k = 0.4153 0.2398 0.4807 ( 2249 PWs) bands (ev): 0.6778 0.7022 1.6123 1.6447 1.8108 1.8258 2.2143 2.2486 2.2815 2.3370 2.7380 2.7438 4.5561 4.6056 5.0213 5.1276 5.4306 5.4678 5.6117 5.6465 5.9834 5.9875 6.1738 6.2646 7.9023 7.9293 9.6268 9.6476 12.0729 12.1053 15.3259 15.4561 16.0986 16.1133 17.1273 17.1353 k = 0.4113 0.2375 0.4938 ( 2243 PWs) bands (ev): 0.6677 0.6936 1.6136 1.6455 1.8151 1.8373 2.2142 2.2530 2.2825 2.3429 2.7794 2.7800 4.5733 4.6189 5.0147 5.1383 5.4296 5.4749 5.6166 5.6528 5.9936 6.0020 6.1746 6.2691 7.7707 7.7962 9.5513 9.5723 12.0180 12.0523 15.4270 15.5771 16.2257 16.2449 17.0649 17.1014 k = 0.4073 0.2351 0.5070 ( 2239 PWs) bands (ev): 0.6581 0.6853 1.6149 1.6462 1.8190 1.8479 2.2141 2.2575 2.2834 2.3485 2.8145 2.8215 4.5906 4.6311 5.0067 5.1485 5.4283 5.4812 5.6213 5.6597 6.0048 6.0185 6.1759 6.2739 7.6479 7.6711 9.4781 9.4992 11.9644 12.0005 15.5091 15.6776 16.3483 16.3719 17.0208 17.0816 k = 0.4032 0.2328 0.5202 ( 2234 PWs) bands (ev): 0.6489 0.6773 1.6163 1.6468 1.8226 1.8578 2.2142 2.2621 2.2844 2.3537 2.8489 2.8622 4.6078 4.6422 4.9968 5.1575 5.4274 5.4866 5.6256 5.6669 6.0174 6.0371 6.1771 6.2783 7.5353 7.5555 9.4073 9.4284 11.9121 11.9498 15.5674 15.7495 16.4647 16.4917 17.0058 17.0846 k = 0.3992 0.2305 0.5334 ( 2238 PWs) bands (ev): 0.6403 0.6696 1.6177 1.6473 1.8259 1.8667 2.2144 2.2666 2.2852 2.3584 2.8822 2.9014 4.6249 4.6522 4.9851 5.1644 5.4274 5.4910 5.6292 5.6741 6.0316 6.0581 6.1775 6.2816 7.4344 7.4509 9.3391 9.3602 11.8611 11.9002 15.5986 15.7859 16.5747 16.6027 17.0271 17.1158 k = 0.3952 0.2281 0.5465 ( 2240 PWs) bands (ev): 0.6321 0.6622 1.6191 1.6476 1.8289 1.8747 2.2148 2.2711 2.2861 2.3628 2.9140 2.9387 4.6419 4.6612 4.9713 5.1683 5.4288 5.4947 5.6319 5.6813 6.0480 6.0816 6.1761 6.2827 7.3469 7.3592 9.2739 9.2949 11.8113 11.8516 15.6022 15.7851 16.6796 16.7044 17.0831 17.1748 k = 0.3911 0.2258 0.5597 ( 2238 PWs) bands (ev): 0.6243 0.6551 1.6207 1.6480 1.8318 1.8820 2.2154 2.2756 2.2871 2.3669 2.9437 2.9735 4.6586 4.6691 4.9554 5.1684 5.4320 5.4975 5.6335 5.6881 6.0670 6.1078 6.1717 6.2802 7.2745 7.2824 9.2119 9.2326 11.7626 11.8041 15.5808 15.7525 16.7815 16.7986 17.1644 17.2550 k = 0.3871 0.2235 0.5729 ( 2242 PWs) bands (ev): 0.6171 0.6482 1.6222 1.6482 1.8344 1.8883 2.2161 2.2797 2.2884 2.3705 2.9711 3.0051 4.6748 4.6759 4.9377 5.1644 5.4373 5.4996 5.6340 5.6944 6.0888 6.1367 6.1635 6.2726 7.2187 7.2224 9.1532 9.1737 11.7149 11.7576 15.5391 15.6964 16.8807 16.8872 17.2585 17.3462 k = 0.3831 0.2212 0.5860 ( 2244 PWs) bands (ev): 0.6102 0.6415 1.6238 1.6484 1.8369 1.8938 2.2171 2.2830 2.2904 2.3738 2.9954 3.0331 4.6815 4.6900 4.9185 5.1563 5.4442 5.5010 5.6335 5.7002 6.1119 6.1529 6.1680 6.2594 7.1805 7.1808 9.0982 9.1182 11.6683 11.7120 15.4824 15.6248 16.9710 16.9759 17.3543 17.4381 k = 0.3790 0.2188 0.5992 ( 2245 PWs) bands (ev): 0.6036 0.6351 1.6255 1.6486 1.8391 1.8984 2.2182 2.2852 2.2936 2.3767 3.0163 3.0568 4.6856 4.7034 4.8990 5.1449 5.4522 5.5016 5.6324 5.7054 6.1195 6.1569 6.1986 6.2433 7.1583 7.1598 9.0470 9.0665 11.6225 11.6673 15.4152 15.5439 17.0494 17.0652 17.4427 17.5218 k = 0.3750 0.2165 0.6124 ( 2245 PWs) bands (ev): 0.5975 0.6287 1.6272 1.6488 1.8413 1.9022 2.2196 2.2865 2.2975 2.3793 3.0332 3.0758 4.6878 4.7132 4.8812 5.1311 5.4605 5.5016 5.6309 5.7100 6.1011 6.1872 6.2000 6.2536 7.1542 7.1562 8.9999 9.0188 11.5776 11.6235 15.3412 15.4577 17.1214 17.1467 17.5172 17.5912 k = 0.6250-0.0722 0.4082 ( 2245 PWs) bands (ev): 0.5975 0.6287 1.6272 1.6488 1.8413 1.9022 2.2196 2.2865 2.2975 2.3793 3.0332 3.0758 4.6878 4.7132 4.8812 5.1311 5.4605 5.5016 5.6309 5.7100 6.1011 6.1872 6.2000 6.2536 7.1542 7.1562 8.9999 9.0188 11.5776 11.6235 15.3412 15.4577 17.1214 17.1467 17.5172 17.5912 k = 0.6181-0.0842 0.4082 ( 2245 PWs) bands (ev): 0.5871 0.6178 1.6301 1.6491 1.8449 1.9075 2.2221 2.2879 2.3051 2.3834 3.0582 3.1030 4.6887 4.7247 4.8536 5.1058 5.4743 5.5009 5.6276 5.7167 6.0614 6.1550 6.2517 6.3195 7.1658 7.1674 8.9240 8.9417 11.4997 11.5473 15.2052 15.3039 17.2410 17.2809 17.6372 17.7037 k = 0.6111-0.0962 0.4082 ( 2241 PWs) bands (ev): 0.5769 0.6068 1.6329 1.6495 1.8487 1.9121 2.2248 2.2889 2.3130 2.3874 3.0821 3.1285 4.6869 4.7330 4.8279 5.0807 5.4875 5.5003 5.6230 5.7222 6.0245 6.1092 6.3197 6.3900 7.1848 7.1859 8.8513 8.8677 11.4190 11.4682 15.0640 15.1484 17.3644 17.4177 17.7665 17.8275 k = 0.6042-0.1083 0.4082 ( 2237 PWs) bands (ev): 0.5669 0.5959 1.6356 1.6499 1.8527 1.9160 2.2275 2.2897 2.3210 2.3912 3.1048 3.1520 4.6825 4.7346 4.8080 5.0569 5.4998 5.4999 5.6169 5.7265 5.9910 6.0660 6.3884 6.4599 7.2123 7.2126 8.7821 8.7970 11.3353 11.3859 14.9223 14.9951 17.4912 17.5564 17.9019 17.9588 k = 0.5972-0.1203 0.4082 ( 2233 PWs) bands (ev): 0.5573 0.5850 1.6382 1.6504 1.8568 1.9193 2.2304 2.2903 2.3290 2.3949 3.1263 3.1737 4.6752 4.7245 4.7998 5.0353 5.4993 5.5112 5.6094 5.7293 5.9613 6.0259 6.4555 6.5264 7.2485 7.2496 8.7164 8.7297 11.2484 11.3002 14.7834 14.8467 17.6203 17.6961 18.0414 18.0952 k = 0.5903-0.1323 0.4082 ( 2235 PWs) bands (ev): 0.5481 0.5744 1.6404 1.6508 1.8610 1.9218 2.2333 2.2905 2.3369 2.3983 3.1465 3.1935 4.6651 4.7042 4.8021 5.0163 5.4986 5.5214 5.6005 5.7305 5.9357 5.9895 6.5188 6.5871 7.2943 7.2975 8.6546 8.6662 11.1582 11.2109 14.6497 14.7051 17.7510 17.8363 18.1835 18.2348 k = 0.5833-0.1443 0.4082 ( 2235 PWs) bands (ev): 0.5393 0.5642 1.6425 1.6512 1.8653 1.9238 2.2362 2.2906 2.3446 2.4015 3.1655 3.2115 4.6526 4.6797 4.8092 5.0003 5.4977 5.5303 5.5904 5.7297 5.9141 5.9574 6.5763 6.6404 7.3508 7.3567 8.5969 8.6065 11.0648 11.1182 14.5230 14.5717 17.8822 17.9759 18.3269 18.3763 k = 0.5764-0.1564 0.4082 ( 2233 PWs) bands (ev): 0.5311 0.5543 1.6444 1.6516 1.8697 1.9254 2.2393 2.2905 2.3521 2.4045 3.1832 3.2276 4.6380 4.6545 4.8182 4.9871 5.4965 5.5375 5.5799 5.7264 5.8966 5.9302 6.6268 6.6855 7.4176 7.4266 8.5436 8.5510 10.9686 11.0223 14.4046 14.4475 18.0132 18.1140 18.4706 18.5185 k = 0.5694-0.1684 0.4082 ( 2237 PWs) bands (ev): 0.5235 0.5450 1.6461 1.6519 1.8741 1.9263 2.2423 2.2900 2.3593 2.4071 3.1996 3.2418 4.6221 4.6301 4.8279 4.9765 5.4949 5.5415 5.5709 5.7203 5.8828 5.9079 6.6700 6.7226 7.4938 7.5057 8.4951 8.5000 10.8700 10.9235 14.2955 14.3333 18.1427 18.2496 18.6136 18.6603 k = 0.5625-0.1804 0.4082 ( 2239 PWs) bands (ev): 0.5166 0.5362 1.6476 1.6523 1.8785 1.9268 2.2455 2.2894 2.3663 2.4093 3.2148 3.2544 4.6053 4.6070 4.8379 4.9681 5.4929 5.5387 5.5675 5.7114 5.8723 5.8909 6.7062 6.7523 7.5776 7.5916 8.4516 8.4536 10.7699 10.8227 14.1963 14.2296 18.2698 18.3812 18.7549 18.8005 k = 0.5556-0.1925 0.4082 ( 2241 PWs) bands (ev): 0.5105 0.5281 1.6489 1.6527 1.8828 1.9268 2.2487 2.2885 2.3728 2.4111 3.2287 3.2651 4.5859 4.5885 4.8479 4.9613 5.4905 5.5293 5.5700 5.7003 5.8646 5.8786 6.7361 6.7759 7.6664 7.6812 8.4125 8.4138 10.6693 10.7208 14.1077 14.1366 18.3931 18.5072 18.8933 18.9379 k = 0.5486-0.2045 0.4082 ( 2238 PWs) bands (ev): 0.5051 0.5207 1.6502 1.6531 1.8871 1.9264 2.2519 2.2874 2.3791 2.4126 3.2413 3.2742 4.5669 4.5722 4.8579 4.9556 5.4877 5.5179 5.5746 5.6878 5.8593 5.8702 6.7605 6.7943 7.7570 7.7711 8.3772 8.3823 10.5700 10.6194 14.0296 14.0546 18.5112 18.6258 19.0275 19.0710 k = 0.5417-0.2165 0.4082 ( 2234 PWs) bands (ev): 0.5005 0.5140 1.6512 1.6535 1.8914 1.9257 2.2552 2.2861 2.3849 2.4136 3.2526 3.2816 4.5503 4.5569 4.8677 4.9507 5.4846 5.5066 5.5798 5.6747 5.8559 5.8647 6.7804 6.8086 7.8457 7.8573 8.3485 8.3582 10.4739 10.5203 13.9625 13.9836 18.6226 18.7346 19.1559 19.1977 k = 0.5347-0.2285 0.4082 ( 2234 PWs) bands (ev): 0.4968 0.5081 1.6521 1.6537 1.8955 1.9245 2.2584 2.2845 2.3902 2.4141 3.2627 3.2873 4.5362 4.5431 4.8773 4.9461 5.4812 5.4963 5.5850 5.6620 5.8539 5.8611 6.7965 6.8194 7.9280 7.9351 8.3281 8.3426 10.3836 10.4260 13.9061 13.9235 18.7254 18.8309 19.2764 19.3157 k = 0.5278-0.2406 0.4082 ( 2238 PWs) bands (ev): 0.4939 0.5030 1.6527 1.6539 1.8994 1.9228 2.2615 2.2827 2.3949 2.4141 3.2714 3.2915 4.5248 4.5312 4.8865 4.9414 5.4778 5.4874 5.5903 5.6501 5.8529 5.8587 6.8093 6.8273 7.9983 7.9996 8.3178 8.3370 10.3025 10.3394 13.8604 13.8743 18.8176 18.9117 19.3865 19.4219 k = 0.5208-0.2526 0.4082 ( 2238 PWs) bands (ev): 0.4919 0.4988 1.6533 1.6541 1.9032 1.9209 2.2646 2.2806 2.3992 2.4136 3.2788 3.2941 4.5161 4.5213 4.8953 4.9365 5.4747 5.4804 5.5957 5.6394 5.8526 5.8571 6.8193 6.8326 8.0471 8.0507 8.3197 8.3410 10.2344 10.2642 13.8255 13.8358 18.8967 18.9743 19.4827 19.5123 k = 0.5139-0.2646 0.4082 ( 2238 PWs) bands (ev): 0.4908 0.4954 1.6537 1.6542 1.9068 1.9187 2.2676 2.2784 2.4030 2.4126 3.2849 3.2951 4.5101 4.5138 4.9037 4.9311 5.4722 5.4752 5.6013 5.6298 5.8529 5.8559 6.8269 6.8356 8.0773 8.0825 8.3322 8.3506 10.1833 10.2045 13.8011 13.8079 18.9605 19.0160 19.5606 19.5821 k = 0.5069-0.2766 0.4082 ( 2242 PWs) bands (ev): 0.4906 0.4929 1.6539 1.6541 1.9102 1.9161 2.2705 2.2759 2.4063 2.4111 3.2895 3.2947 4.5069 4.5089 4.9114 4.9251 5.4707 5.4720 5.6074 5.6214 5.8534 5.8550 6.8322 6.8365 8.0936 8.0971 8.3480 8.3585 10.1532 10.1642 13.7871 13.7906 19.0062 19.0353 19.6141 19.6254 k = 0.5000-0.2887 0.4082 ( 2232 PWs) bands (ev): 0.4913 0.4913 1.6542 1.6542 1.9134 1.9134 2.2734 2.2734 2.4090 2.4090 3.2929 3.2929 4.5066 4.5066 4.9187 4.9187 5.4706 5.4706 5.6140 5.6140 5.8542 5.8542 6.8354 6.8354 8.0998 8.0998 8.3582 8.3582 10.1466 10.1466 13.7837 13.7837 19.0318 19.0318 19.6369 19.6369 Writing output data file CdAgSb.save init_run : 1.34s CPU 0.82s WALL ( 1 calls) electrons : 221.22s CPU 125.77s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.01s WALL ( 1 calls) potinit : 0.15s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 221.22s CPU 125.76s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.01s WALL ( 1 calls) newd : 0.34s CPU 0.21s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.23s WALL ( 334 calls) cegterg : 200.56s CPU 113.67s WALL ( 352 calls) Called by sum_band: Called by *egterg: h_psi : 128.32s CPU 71.01s WALL ( 6262 calls) s_psi : 5.70s CPU 3.13s WALL ( 6262 calls) g_psi : 0.19s CPU 0.09s WALL ( 5576 calls) cdiaghg : 69.92s CPU 41.23s WALL ( 5910 calls) cegterg:over : 5.70s CPU 3.04s WALL ( 5576 calls) cegterg:upda : 3.53s CPU 2.09s WALL ( 5576 calls) cegterg:last : 1.79s CPU 1.10s WALL ( 1056 calls) cdiaghg:chol : 3.68s CPU 2.16s WALL ( 5910 calls) cdiaghg:inve : 1.71s CPU 1.16s WALL ( 5910 calls) cdiaghg:para : 3.64s CPU 2.16s WALL ( 11820 calls) Called by h_psi: h_psi:vloc : 115.48s CPU 63.93s WALL ( 6262 calls) h_psi:vnl : 12.66s CPU 6.99s WALL ( 6262 calls) add_vuspsi : 7.79s CPU 4.32s WALL ( 6262 calls) General routines calbec : 4.82s CPU 2.65s WALL ( 6262 calls) fft : 0.08s CPU 0.05s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 106.47s CPU 58.94s WALL ( 525272 calls) interpolate : 0.03s CPU 0.02s WALL ( 4 calls) davcio : 0.26s CPU 0.32s WALL ( 668 calls) Parallel routines fft_scatter : 43.70s CPU 24.33s WALL ( 525295 calls) PWSCF : 3m53.51s CPU 2m27.43s WALL This run was terminated on: 20:51:27 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=