Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:40:31 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: ./SO4.save/ 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 55 32 9 1631 711 110 Max 57 33 11 1635 728 113 Sum 1993 1159 337 58767 25893 4015 bravais-lattice index = 14 lattice parameter (alat) = 9.4472 a.u. unit-cell volume = 596.2038 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.447203 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 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= 301 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 2) = ( 0.0111111 -0.0064150 0.0090722), wk = 0.0033223 k( 3) = ( 0.0222222 -0.0128300 0.0181444), wk = 0.0033223 k( 4) = ( 0.0333333 -0.0192450 0.0272165), wk = 0.0033223 k( 5) = ( 0.0444444 -0.0256600 0.0362887), wk = 0.0033223 k( 6) = ( 0.0555556 -0.0320750 0.0453609), wk = 0.0033223 k( 7) = ( 0.0666667 -0.0384900 0.0544331), wk = 0.0033223 k( 8) = ( 0.0777778 -0.0449050 0.0635053), wk = 0.0033223 k( 9) = ( 0.0888889 -0.0513200 0.0725775), wk = 0.0033223 k( 10) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0033223 k( 11) = ( 0.1111111 -0.0641500 0.0907218), wk = 0.0033223 k( 12) = ( 0.1222222 -0.0705650 0.0997940), wk = 0.0033223 k( 13) = ( 0.1333333 -0.0769800 0.1088662), wk = 0.0033223 k( 14) = ( 0.1444444 -0.0833950 0.1179384), wk = 0.0033223 k( 15) = ( 0.1555556 -0.0898100 0.1270106), wk = 0.0033223 k( 16) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0033223 k( 17) = ( 0.1777778 -0.1026400 0.1451549), wk = 0.0033223 k( 18) = ( 0.1888889 -0.1090551 0.1542271), wk = 0.0033223 k( 19) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0033223 k( 20) = ( 0.2111111 -0.1218851 0.1723715), wk = 0.0033223 k( 21) = ( 0.2222222 -0.1283001 0.1814437), wk = 0.0033223 k( 22) = ( 0.2333333 -0.1347151 0.1905159), wk = 0.0033223 k( 23) = ( 0.2444444 -0.1411301 0.1995880), wk = 0.0033223 k( 24) = ( 0.2555556 -0.1475451 0.2086602), wk = 0.0033223 k( 25) = ( 0.2666667 -0.1539601 0.2177324), wk = 0.0033223 k( 26) = ( 0.2777778 -0.1603751 0.2268046), wk = 0.0033223 k( 27) = ( 0.2888889 -0.1667901 0.2358768), wk = 0.0033223 k( 28) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0033223 k( 29) = ( 0.3111111 -0.1796201 0.2540212), wk = 0.0033223 k( 30) = ( 0.3222222 -0.1860351 0.2630933), wk = 0.0033223 k( 31) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0033223 k( 32) = ( 0.3444444 -0.1988651 0.2812377), wk = 0.0033223 k( 33) = ( 0.3555556 -0.2052801 0.2903099), wk = 0.0033223 k( 34) = ( 0.3666667 -0.2116951 0.2993821), wk = 0.0033223 k( 35) = ( 0.3777778 -0.2181101 0.3084543), wk = 0.0033223 k( 36) = ( 0.3888889 -0.2245251 0.3175264), wk = 0.0033223 k( 37) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0033223 k( 38) = ( 0.4111111 -0.2373551 0.3356708), wk = 0.0033223 k( 39) = ( 0.4222222 -0.2437701 0.3447430), wk = 0.0033223 k( 40) = ( 0.4333333 -0.2501851 0.3538152), wk = 0.0033223 k( 41) = ( 0.4444444 -0.2566001 0.3628874), wk = 0.0033223 k( 42) = ( 0.4555556 -0.2630151 0.3719596), wk = 0.0033223 k( 43) = ( 0.4666667 -0.2694301 0.3810317), wk = 0.0033223 k( 44) = ( 0.4777778 -0.2758451 0.3901039), wk = 0.0033223 k( 45) = ( 0.4888889 -0.2822601 0.3991761), wk = 0.0033223 k( 46) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0033223 k( 47) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0033223 k( 48) = ( 0.5000000 -0.2761240 0.4171233), wk = 0.0033223 k( 49) = ( 0.5000000 -0.2635729 0.4259982), wk = 0.0033223 k( 50) = ( 0.5000000 -0.2510219 0.4348732), wk = 0.0033223 k( 51) = ( 0.5000000 -0.2384708 0.4437481), wk = 0.0033223 k( 52) = ( 0.5000000 -0.2259197 0.4526231), wk = 0.0033223 k( 53) = ( 0.5000000 -0.2133686 0.4614981), wk = 0.0033223 k( 54) = ( 0.5000000 -0.2008175 0.4703730), wk = 0.0033223 k( 55) = ( 0.5000000 -0.1882664 0.4792480), wk = 0.0033223 k( 56) = ( 0.5000000 -0.1757153 0.4881230), wk = 0.0033223 k( 57) = ( 0.5000000 -0.1631642 0.4969979), wk = 0.0033223 k( 58) = ( 0.5000000 -0.1506131 0.5058729), wk = 0.0033223 k( 59) = ( 0.5000000 -0.1380620 0.5147478), wk = 0.0033223 k( 60) = ( 0.5000000 -0.1255109 0.5236228), wk = 0.0033223 k( 61) = ( 0.5000000 -0.1129598 0.5324978), wk = 0.0033223 k( 62) = ( 0.5000000 -0.1004087 0.5413727), wk = 0.0033223 k( 63) = ( 0.5000000 -0.0878577 0.5502477), wk = 0.0033223 k( 64) = ( 0.5000000 -0.0753066 0.5591227), wk = 0.0033223 k( 65) = ( 0.5000000 -0.0627555 0.5679976), wk = 0.0033223 k( 66) = ( 0.5000000 -0.0502044 0.5768726), wk = 0.0033223 k( 67) = ( 0.5000000 -0.0376533 0.5857475), wk = 0.0033223 k( 68) = ( 0.5000000 -0.0251022 0.5946225), wk = 0.0033223 k( 69) = ( 0.5000000 -0.0125511 0.6034975), wk = 0.0033223 k( 70) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0033223 k( 71) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0033223 k( 72) = ( 0.4921875 0.0135316 0.6123724), wk = 0.0033223 k( 73) = ( 0.4843750 0.0270633 0.6123724), wk = 0.0033223 k( 74) = ( 0.4765625 0.0405949 0.6123724), wk = 0.0033223 k( 75) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0033223 k( 76) = ( 0.4609375 0.0676582 0.6123724), wk = 0.0033223 k( 77) = ( 0.4531250 0.0811899 0.6123724), wk = 0.0033223 k( 78) = ( 0.4453125 0.0947215 0.6123724), wk = 0.0033223 k( 79) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0033223 k( 80) = ( 0.4296875 0.1217848 0.6123724), wk = 0.0033223 k( 81) = ( 0.4218750 0.1353165 0.6123724), wk = 0.0033223 k( 82) = ( 0.4140625 0.1488481 0.6123724), wk = 0.0033223 k( 83) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0033223 k( 84) = ( 0.3984375 0.1759114 0.6123724), wk = 0.0033223 k( 85) = ( 0.3906250 0.1894431 0.6123724), wk = 0.0033223 k( 86) = ( 0.3828125 0.2029747 0.6123724), wk = 0.0033223 k( 87) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0033223 k( 88) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0033223 k( 89) = ( 0.3671875 0.2119958 0.5996147), wk = 0.0033223 k( 90) = ( 0.3593750 0.2074853 0.5868569), wk = 0.0033223 k( 91) = ( 0.3515625 0.2029747 0.5740992), wk = 0.0033223 k( 92) = ( 0.3437500 0.1984642 0.5613414), wk = 0.0033223 k( 93) = ( 0.3359375 0.1939536 0.5485836), wk = 0.0033223 k( 94) = ( 0.3281250 0.1894431 0.5358259), wk = 0.0033223 k( 95) = ( 0.3203125 0.1849325 0.5230681), wk = 0.0033223 k( 96) = ( 0.3125000 0.1804220 0.5103104), wk = 0.0033223 k( 97) = ( 0.3046875 0.1759114 0.4975526), wk = 0.0033223 k( 98) = ( 0.2968750 0.1714009 0.4847948), wk = 0.0033223 k( 99) = ( 0.2890625 0.1668903 0.4720371), wk = 0.0033223 k( 100) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0033223 k( 101) = ( 0.2734375 0.1578692 0.4465216), wk = 0.0033223 k( 102) = ( 0.2656250 0.1533587 0.4337638), wk = 0.0033223 k( 103) = ( 0.2578125 0.1488481 0.4210060), wk = 0.0033223 k( 104) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0033223 k( 105) = ( 0.2421875 0.1398270 0.3954905), wk = 0.0033223 k( 106) = ( 0.2343750 0.1353165 0.3827328), wk = 0.0033223 k( 107) = ( 0.2265625 0.1308059 0.3699750), wk = 0.0033223 k( 108) = ( 0.2187500 0.1262954 0.3572173), wk = 0.0033223 k( 109) = ( 0.2109375 0.1217848 0.3444595), wk = 0.0033223 k( 110) = ( 0.2031250 0.1172743 0.3317017), wk = 0.0033223 k( 111) = ( 0.1953125 0.1127637 0.3189440), wk = 0.0033223 k( 112) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0033223 k( 113) = ( 0.1796875 0.1037426 0.2934285), wk = 0.0033223 k( 114) = ( 0.1718750 0.0992321 0.2806707), wk = 0.0033223 k( 115) = ( 0.1640625 0.0947215 0.2679129), wk = 0.0033223 k( 116) = ( 0.1562500 0.0902110 0.2551552), wk = 0.0033223 k( 117) = ( 0.1484375 0.0857004 0.2423974), wk = 0.0033223 k( 118) = ( 0.1406250 0.0811899 0.2296397), wk = 0.0033223 k( 119) = ( 0.1328125 0.0766793 0.2168819), wk = 0.0033223 k( 120) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0033223 k( 121) = ( 0.1171875 0.0676582 0.1913664), wk = 0.0033223 k( 122) = ( 0.1093750 0.0631477 0.1786086), wk = 0.0033223 k( 123) = ( 0.1015625 0.0586371 0.1658509), wk = 0.0033223 k( 124) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0033223 k( 125) = ( 0.0859375 0.0496160 0.1403353), wk = 0.0033223 k( 126) = ( 0.0781250 0.0451055 0.1275776), wk = 0.0033223 k( 127) = ( 0.0703125 0.0405949 0.1148198), wk = 0.0033223 k( 128) = ( 0.0625000 0.0360844 0.1020621), wk = 0.0033223 k( 129) = ( 0.0546875 0.0315738 0.0893043), wk = 0.0033223 k( 130) = ( 0.0468750 0.0270633 0.0765466), wk = 0.0033223 k( 131) = ( 0.0390625 0.0225527 0.0637888), wk = 0.0033223 k( 132) = ( 0.0312500 0.0180422 0.0510310), wk = 0.0033223 k( 133) = ( 0.0234375 0.0135316 0.0382733), wk = 0.0033223 k( 134) = ( 0.0156250 0.0090211 0.0255155), wk = 0.0033223 k( 135) = ( 0.0078125 0.0045105 0.0127578), wk = 0.0033223 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 138) = ( 0.0128205 0.0074019 0.0052340), wk = 0.0033223 k( 139) = ( 0.0256410 0.0148039 0.0104679), wk = 0.0033223 k( 140) = ( 0.0384615 0.0222058 0.0157019), wk = 0.0033223 k( 141) = ( 0.0512821 0.0296077 0.0209358), wk = 0.0033223 k( 142) = ( 0.0641026 0.0370096 0.0261698), wk = 0.0033223 k( 143) = ( 0.0769231 0.0444116 0.0314037), wk = 0.0033223 k( 144) = ( 0.0897436 0.0518135 0.0366377), wk = 0.0033223 k( 145) = ( 0.1025641 0.0592154 0.0418716), wk = 0.0033223 k( 146) = ( 0.1153846 0.0666173 0.0471056), wk = 0.0033223 k( 147) = ( 0.1282051 0.0740193 0.0523395), wk = 0.0033223 k( 148) = ( 0.1410256 0.0814212 0.0575735), wk = 0.0033223 k( 149) = ( 0.1538461 0.0888231 0.0628074), wk = 0.0033223 k( 150) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0033223 k( 151) = ( 0.1794872 0.1036270 0.0732753), wk = 0.0033223 k( 152) = ( 0.1923077 0.1110289 0.0785093), wk = 0.0033223 k( 153) = ( 0.2051282 0.1184308 0.0837432), wk = 0.0033223 k( 154) = ( 0.2179487 0.1258328 0.0889772), wk = 0.0033223 k( 155) = ( 0.2307692 0.1332347 0.0942111), wk = 0.0033223 k( 156) = ( 0.2435897 0.1406366 0.0994451), wk = 0.0033223 k( 157) = ( 0.2564103 0.1480385 0.1046791), wk = 0.0033223 k( 158) = ( 0.2692308 0.1554405 0.1099130), wk = 0.0033223 k( 159) = ( 0.2820513 0.1628424 0.1151470), wk = 0.0033223 k( 160) = ( 0.2948718 0.1702443 0.1203809), wk = 0.0033223 k( 161) = ( 0.3076923 0.1776462 0.1256149), wk = 0.0033223 k( 162) = ( 0.3205128 0.1850482 0.1308488), wk = 0.0033223 k( 163) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0033223 k( 164) = ( 0.3461538 0.1998520 0.1413167), wk = 0.0033223 k( 165) = ( 0.3589744 0.2072539 0.1465507), wk = 0.0033223 k( 166) = ( 0.3717949 0.2146559 0.1517846), wk = 0.0033223 k( 167) = ( 0.3846154 0.2220578 0.1570186), wk = 0.0033223 k( 168) = ( 0.3974359 0.2294597 0.1622525), wk = 0.0033223 k( 169) = ( 0.4102564 0.2368616 0.1674865), wk = 0.0033223 k( 170) = ( 0.4230769 0.2442636 0.1727204), wk = 0.0033223 k( 171) = ( 0.4358974 0.2516655 0.1779544), wk = 0.0033223 k( 172) = ( 0.4487179 0.2590674 0.1831883), wk = 0.0033223 k( 173) = ( 0.4615385 0.2664694 0.1884223), wk = 0.0033223 k( 174) = ( 0.4743590 0.2738713 0.1936562), wk = 0.0033223 k( 175) = ( 0.4871795 0.2812732 0.1988902), wk = 0.0033223 k( 176) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0033223 k( 177) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0033223 k( 178) = ( 0.5044643 0.2757879 0.2114143), wk = 0.0033223 k( 179) = ( 0.5089286 0.2629006 0.2187044), wk = 0.0033223 k( 180) = ( 0.5133929 0.2500133 0.2259946), wk = 0.0033223 k( 181) = ( 0.5178571 0.2371260 0.2332847), wk = 0.0033223 k( 182) = ( 0.5223214 0.2242387 0.2405749), wk = 0.0033223 k( 183) = ( 0.5267857 0.2113514 0.2478650), wk = 0.0033223 k( 184) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0033223 k( 185) = ( 0.5357143 0.1855769 0.2624453), wk = 0.0033223 k( 186) = ( 0.5401786 0.1726896 0.2697355), wk = 0.0033223 k( 187) = ( 0.5446429 0.1598023 0.2770256), wk = 0.0033223 k( 188) = ( 0.5491071 0.1469150 0.2843158), wk = 0.0033223 k( 189) = ( 0.5535714 0.1340277 0.2916059), wk = 0.0033223 k( 190) = ( 0.5580357 0.1211405 0.2988961), wk = 0.0033223 k( 191) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0033223 k( 192) = ( 0.5669643 0.0953659 0.3134764), wk = 0.0033223 k( 193) = ( 0.5714286 0.0824786 0.3207665), wk = 0.0033223 k( 194) = ( 0.5758929 0.0695913 0.3280567), wk = 0.0033223 k( 195) = ( 0.5803571 0.0567040 0.3353468), wk = 0.0033223 k( 196) = ( 0.5848214 0.0438168 0.3426370), wk = 0.0033223 k( 197) = ( 0.5892857 0.0309295 0.3499271), wk = 0.0033223 k( 198) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0033223 k( 199) = ( 0.5982143 0.0051549 0.3645074), wk = 0.0033223 k( 200) = ( 0.6026786 -0.0077324 0.3717975), wk = 0.0033223 k( 201) = ( 0.6071429 -0.0206196 0.3790877), wk = 0.0033223 k( 202) = ( 0.6116071 -0.0335069 0.3863778), wk = 0.0033223 k( 203) = ( 0.6160714 -0.0463942 0.3936680), wk = 0.0033223 k( 204) = ( 0.6205357 -0.0592815 0.4009581), wk = 0.0033223 k( 205) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0033223 k( 206) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0033223 k( 207) = ( 0.6171875 -0.0676582 0.4210060), wk = 0.0033223 k( 208) = ( 0.6093750 -0.0631477 0.4337638), wk = 0.0033223 k( 209) = ( 0.6015625 -0.0586371 0.4465216), wk = 0.0033223 k( 210) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0033223 k( 211) = ( 0.5859375 -0.0496160 0.4720371), wk = 0.0033223 k( 212) = ( 0.5781250 -0.0451055 0.4847948), wk = 0.0033223 k( 213) = ( 0.5703125 -0.0405949 0.4975526), wk = 0.0033223 k( 214) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0033223 k( 215) = ( 0.5546875 -0.0315738 0.5230681), wk = 0.0033223 k( 216) = ( 0.5468750 -0.0270633 0.5358259), wk = 0.0033223 k( 217) = ( 0.5390625 -0.0225527 0.5485836), wk = 0.0033223 k( 218) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0033223 k( 219) = ( 0.5234375 -0.0135316 0.5740992), wk = 0.0033223 k( 220) = ( 0.5156250 -0.0090211 0.5868569), wk = 0.0033223 k( 221) = ( 0.5078125 -0.0045105 0.5996147), wk = 0.0033223 k( 222) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0033223 k( 223) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0033223 k( 224) = ( 0.5000000 0.0090211 0.5996147), wk = 0.0033223 k( 225) = ( 0.5000000 0.0180422 0.5868569), wk = 0.0033223 k( 226) = ( 0.5000000 0.0270633 0.5740992), wk = 0.0033223 k( 227) = ( 0.5000000 0.0360844 0.5613414), wk = 0.0033223 k( 228) = ( 0.5000000 0.0451055 0.5485836), wk = 0.0033223 k( 229) = ( 0.5000000 0.0541266 0.5358259), wk = 0.0033223 k( 230) = ( 0.5000000 0.0631477 0.5230681), wk = 0.0033223 k( 231) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0033223 k( 232) = ( 0.5000000 0.0811899 0.4975526), wk = 0.0033223 k( 233) = ( 0.5000000 0.0902110 0.4847948), wk = 0.0033223 k( 234) = ( 0.5000000 0.0992321 0.4720371), wk = 0.0033223 k( 235) = ( 0.5000000 0.1082532 0.4592793), wk = 0.0033223 k( 236) = ( 0.5000000 0.1172743 0.4465216), wk = 0.0033223 k( 237) = ( 0.5000000 0.1262954 0.4337638), wk = 0.0033223 k( 238) = ( 0.5000000 0.1353165 0.4210060), wk = 0.0033223 k( 239) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0033223 k( 240) = ( 0.5000000 0.1533587 0.3954905), wk = 0.0033223 k( 241) = ( 0.5000000 0.1623798 0.3827328), wk = 0.0033223 k( 242) = ( 0.5000000 0.1714009 0.3699750), wk = 0.0033223 k( 243) = ( 0.5000000 0.1804220 0.3572173), wk = 0.0033223 k( 244) = ( 0.5000000 0.1894431 0.3444595), wk = 0.0033223 k( 245) = ( 0.5000000 0.1984642 0.3317017), wk = 0.0033223 k( 246) = ( 0.5000000 0.2074853 0.3189440), wk = 0.0033223 k( 247) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0033223 k( 248) = ( 0.5000000 0.2255274 0.2934285), wk = 0.0033223 k( 249) = ( 0.5000000 0.2345485 0.2806707), wk = 0.0033223 k( 250) = ( 0.5000000 0.2435696 0.2679129), wk = 0.0033223 k( 251) = ( 0.5000000 0.2525907 0.2551552), wk = 0.0033223 k( 252) = ( 0.5000000 0.2616118 0.2423974), wk = 0.0033223 k( 253) = ( 0.5000000 0.2706329 0.2296397), wk = 0.0033223 k( 254) = ( 0.5000000 0.2796540 0.2168819), wk = 0.0033223 k( 255) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0033223 k( 256) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0033223 k( 257) = ( 0.4955357 0.2860977 0.2187044), wk = 0.0033223 k( 258) = ( 0.4910714 0.2835202 0.2332847), wk = 0.0033223 k( 259) = ( 0.4866071 0.2809428 0.2478650), wk = 0.0033223 k( 260) = ( 0.4821429 0.2783653 0.2624453), wk = 0.0033223 k( 261) = ( 0.4776786 0.2757879 0.2770256), wk = 0.0033223 k( 262) = ( 0.4732143 0.2732104 0.2916059), wk = 0.0033223 k( 263) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0033223 k( 264) = ( 0.4642857 0.2680555 0.3207665), wk = 0.0033223 k( 265) = ( 0.4598214 0.2654780 0.3353468), wk = 0.0033223 k( 266) = ( 0.4553571 0.2629006 0.3499271), wk = 0.0033223 k( 267) = ( 0.4508929 0.2603231 0.3645074), wk = 0.0033223 k( 268) = ( 0.4464286 0.2577457 0.3790877), wk = 0.0033223 k( 269) = ( 0.4419643 0.2551682 0.3936680), wk = 0.0033223 k( 270) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0033223 k( 271) = ( 0.4330357 0.2500133 0.4228286), wk = 0.0033223 k( 272) = ( 0.4285714 0.2474358 0.4374089), wk = 0.0033223 k( 273) = ( 0.4241071 0.2448584 0.4519892), wk = 0.0033223 k( 274) = ( 0.4196429 0.2422809 0.4665695), wk = 0.0033223 k( 275) = ( 0.4151786 0.2397035 0.4811498), wk = 0.0033223 k( 276) = ( 0.4107143 0.2371260 0.4957301), wk = 0.0033223 k( 277) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0033223 k( 278) = ( 0.4017857 0.2319711 0.5248907), wk = 0.0033223 k( 279) = ( 0.3973214 0.2293936 0.5394710), wk = 0.0033223 k( 280) = ( 0.3928571 0.2268162 0.5540512), wk = 0.0033223 k( 281) = ( 0.3883929 0.2242387 0.5686316), wk = 0.0033223 k( 282) = ( 0.3839286 0.2216613 0.5832118), wk = 0.0033223 k( 283) = ( 0.3794643 0.2190838 0.5977921), wk = 0.0033223 k( 284) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0033223 k( 285) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0033223 k( 286) = ( 0.6171875 -0.0857004 0.4082483), wk = 0.0033223 k( 287) = ( 0.6093750 -0.0992321 0.4082483), wk = 0.0033223 k( 288) = ( 0.6015625 -0.1127637 0.4082483), wk = 0.0033223 k( 289) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0033223 k( 290) = ( 0.5859375 -0.1398270 0.4082483), wk = 0.0033223 k( 291) = ( 0.5781250 -0.1533587 0.4082483), wk = 0.0033223 k( 292) = ( 0.5703125 -0.1668903 0.4082483), wk = 0.0033223 k( 293) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0033223 k( 294) = ( 0.5546875 -0.1939536 0.4082483), wk = 0.0033223 k( 295) = ( 0.5468750 -0.2074853 0.4082483), wk = 0.0033223 k( 296) = ( 0.5390625 -0.2210169 0.4082483), wk = 0.0033223 k( 297) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0033223 k( 298) = ( 0.5234375 -0.2480802 0.4082483), wk = 0.0033223 k( 299) = ( 0.5156250 -0.2616118 0.4082483), wk = 0.0033223 k( 300) = ( 0.5078125 -0.2751435 0.4082483), wk = 0.0033223 k( 301) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0033223 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 2) = ( 0.0111111 -0.0000000 0.0111111), wk = 0.0033223 k( 3) = ( 0.0222222 -0.0000000 0.0222222), wk = 0.0033223 k( 4) = ( 0.0333333 -0.0000000 0.0333333), wk = 0.0033223 k( 5) = ( 0.0444444 -0.0000000 0.0444444), wk = 0.0033223 k( 6) = ( 0.0555556 0.0000000 0.0555556), wk = 0.0033223 k( 7) = ( 0.0666667 -0.0000000 0.0666667), wk = 0.0033223 k( 8) = ( 0.0777778 -0.0000000 0.0777778), wk = 0.0033223 k( 9) = ( 0.0888889 -0.0000000 0.0888889), wk = 0.0033223 k( 10) = ( 0.1000000 -0.0000000 0.1000000), wk = 0.0033223 k( 11) = ( 0.1111111 0.0000000 0.1111111), wk = 0.0033223 k( 12) = ( 0.1222222 0.0000000 0.1222222), wk = 0.0033223 k( 13) = ( 0.1333333 -0.0000000 0.1333333), wk = 0.0033223 k( 14) = ( 0.1444444 -0.0000000 0.1444444), wk = 0.0033223 k( 15) = ( 0.1555556 -0.0000000 0.1555556), wk = 0.0033223 k( 16) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0033223 k( 17) = ( 0.1777778 -0.0000000 0.1777778), wk = 0.0033223 k( 18) = ( 0.1888889 -0.0000000 0.1888889), wk = 0.0033223 k( 19) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0033223 k( 20) = ( 0.2111111 0.0000000 0.2111111), wk = 0.0033223 k( 21) = ( 0.2222222 0.0000000 0.2222222), wk = 0.0033223 k( 22) = ( 0.2333333 0.0000000 0.2333333), wk = 0.0033223 k( 23) = ( 0.2444444 0.0000000 0.2444444), wk = 0.0033223 k( 24) = ( 0.2555556 -0.0000000 0.2555556), wk = 0.0033223 k( 25) = ( 0.2666667 -0.0000000 0.2666667), wk = 0.0033223 k( 26) = ( 0.2777778 -0.0000000 0.2777778), wk = 0.0033223 k( 27) = ( 0.2888889 -0.0000000 0.2888889), wk = 0.0033223 k( 28) = ( 0.3000000 -0.0000000 0.3000000), wk = 0.0033223 k( 29) = ( 0.3111111 -0.0000000 0.3111111), wk = 0.0033223 k( 30) = ( 0.3222222 -0.0000000 0.3222222), wk = 0.0033223 k( 31) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0033223 k( 32) = ( 0.3444444 -0.0000000 0.3444444), wk = 0.0033223 k( 33) = ( 0.3555556 -0.0000000 0.3555556), wk = 0.0033223 k( 34) = ( 0.3666667 -0.0000000 0.3666667), wk = 0.0033223 k( 35) = ( 0.3777778 -0.0000000 0.3777778), wk = 0.0033223 k( 36) = ( 0.3888889 -0.0000000 0.3888889), wk = 0.0033223 k( 37) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0033223 k( 38) = ( 0.4111111 -0.0000000 0.4111111), wk = 0.0033223 k( 39) = ( 0.4222222 0.0000000 0.4222222), wk = 0.0033223 k( 40) = ( 0.4333333 0.0000000 0.4333333), wk = 0.0033223 k( 41) = ( 0.4444444 0.0000000 0.4444444), wk = 0.0033223 k( 42) = ( 0.4555556 -0.0000000 0.4555556), wk = 0.0033223 k( 43) = ( 0.4666667 0.0000000 0.4666667), wk = 0.0033223 k( 44) = ( 0.4777778 0.0000000 0.4777778), wk = 0.0033223 k( 45) = ( 0.4888889 0.0000000 0.4888889), wk = 0.0033223 k( 46) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033223 k( 47) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033223 k( 48) = ( 0.5000000 0.0108696 0.5108696), wk = 0.0033223 k( 49) = ( 0.5000000 0.0217391 0.5217391), wk = 0.0033223 k( 50) = ( 0.5000000 0.0326087 0.5326087), wk = 0.0033223 k( 51) = ( 0.5000000 0.0434783 0.5434783), wk = 0.0033223 k( 52) = ( 0.5000000 0.0543478 0.5543478), wk = 0.0033223 k( 53) = ( 0.5000000 0.0652174 0.5652174), wk = 0.0033223 k( 54) = ( 0.5000000 0.0760870 0.5760870), wk = 0.0033223 k( 55) = ( 0.5000000 0.0869565 0.5869565), wk = 0.0033223 k( 56) = ( 0.5000000 0.0978261 0.5978261), wk = 0.0033223 k( 57) = ( 0.5000000 0.1086956 0.6086957), wk = 0.0033223 k( 58) = ( 0.5000000 0.1195652 0.6195652), wk = 0.0033223 k( 59) = ( 0.5000000 0.1304348 0.6304348), wk = 0.0033223 k( 60) = ( 0.5000000 0.1413043 0.6413043), wk = 0.0033223 k( 61) = ( 0.5000000 0.1521739 0.6521739), wk = 0.0033223 k( 62) = ( 0.5000000 0.1630435 0.6630435), wk = 0.0033223 k( 63) = ( 0.5000000 0.1739130 0.6739130), wk = 0.0033223 k( 64) = ( 0.5000000 0.1847826 0.6847826), wk = 0.0033223 k( 65) = ( 0.5000000 0.1956522 0.6956522), wk = 0.0033223 k( 66) = ( 0.5000000 0.2065217 0.7065217), wk = 0.0033223 k( 67) = ( 0.5000000 0.2173913 0.7173913), wk = 0.0033223 k( 68) = ( 0.5000000 0.2282609 0.7282609), wk = 0.0033223 k( 69) = ( 0.5000000 0.2391304 0.7391304), wk = 0.0033223 k( 70) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0033223 k( 71) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0033223 k( 72) = ( 0.4921875 0.2578125 0.7500000), wk = 0.0033223 k( 73) = ( 0.4843750 0.2656250 0.7500000), wk = 0.0033223 k( 74) = ( 0.4765625 0.2734375 0.7500000), wk = 0.0033223 k( 75) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0033223 k( 76) = ( 0.4609375 0.2890625 0.7500000), wk = 0.0033223 k( 77) = ( 0.4531250 0.2968750 0.7500000), wk = 0.0033223 k( 78) = ( 0.4453125 0.3046875 0.7500000), wk = 0.0033223 k( 79) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0033223 k( 80) = ( 0.4296875 0.3203125 0.7500000), wk = 0.0033223 k( 81) = ( 0.4218750 0.3281250 0.7500000), wk = 0.0033223 k( 82) = ( 0.4140625 0.3359375 0.7500000), wk = 0.0033223 k( 83) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0033223 k( 84) = ( 0.3984375 0.3515625 0.7500000), wk = 0.0033223 k( 85) = ( 0.3906250 0.3593750 0.7500000), wk = 0.0033223 k( 86) = ( 0.3828125 0.3671875 0.7500000), wk = 0.0033223 k( 87) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0033223 k( 88) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0033223 k( 89) = ( 0.3671875 0.3671875 0.7343750), wk = 0.0033223 k( 90) = ( 0.3593750 0.3593750 0.7187500), wk = 0.0033223 k( 91) = ( 0.3515625 0.3515625 0.7031250), wk = 0.0033223 k( 92) = ( 0.3437500 0.3437500 0.6875000), wk = 0.0033223 k( 93) = ( 0.3359375 0.3359375 0.6718750), wk = 0.0033223 k( 94) = ( 0.3281250 0.3281250 0.6562500), wk = 0.0033223 k( 95) = ( 0.3203125 0.3203125 0.6406250), wk = 0.0033223 k( 96) = ( 0.3125000 0.3125000 0.6250000), wk = 0.0033223 k( 97) = ( 0.3046875 0.3046875 0.6093750), wk = 0.0033223 k( 98) = ( 0.2968750 0.2968750 0.5937500), wk = 0.0033223 k( 99) = ( 0.2890625 0.2890625 0.5781250), wk = 0.0033223 k( 100) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0033223 k( 101) = ( 0.2734375 0.2734375 0.5468750), wk = 0.0033223 k( 102) = ( 0.2656250 0.2656250 0.5312500), wk = 0.0033223 k( 103) = ( 0.2578125 0.2578125 0.5156250), wk = 0.0033223 k( 104) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0033223 k( 105) = ( 0.2421875 0.2421875 0.4843750), wk = 0.0033223 k( 106) = ( 0.2343750 0.2343750 0.4687500), wk = 0.0033223 k( 107) = ( 0.2265625 0.2265625 0.4531250), wk = 0.0033223 k( 108) = ( 0.2187500 0.2187500 0.4375000), wk = 0.0033223 k( 109) = ( 0.2109375 0.2109375 0.4218750), wk = 0.0033223 k( 110) = ( 0.2031250 0.2031250 0.4062500), wk = 0.0033223 k( 111) = ( 0.1953125 0.1953125 0.3906250), wk = 0.0033223 k( 112) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0033223 k( 113) = ( 0.1796875 0.1796875 0.3593750), wk = 0.0033223 k( 114) = ( 0.1718750 0.1718750 0.3437500), wk = 0.0033223 k( 115) = ( 0.1640625 0.1640625 0.3281250), wk = 0.0033223 k( 116) = ( 0.1562500 0.1562500 0.3125000), wk = 0.0033223 k( 117) = ( 0.1484375 0.1484375 0.2968750), wk = 0.0033223 k( 118) = ( 0.1406250 0.1406250 0.2812500), wk = 0.0033223 k( 119) = ( 0.1328125 0.1328125 0.2656250), wk = 0.0033223 k( 120) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0033223 k( 121) = ( 0.1171875 0.1171875 0.2343750), wk = 0.0033223 k( 122) = ( 0.1093750 0.1093750 0.2187500), wk = 0.0033223 k( 123) = ( 0.1015625 0.1015625 0.2031250), wk = 0.0033223 k( 124) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0033223 k( 125) = ( 0.0859375 0.0859375 0.1718750), wk = 0.0033223 k( 126) = ( 0.0781250 0.0781250 0.1562500), wk = 0.0033223 k( 127) = ( 0.0703125 0.0703125 0.1406250), wk = 0.0033223 k( 128) = ( 0.0625000 0.0625000 0.1250000), wk = 0.0033223 k( 129) = ( 0.0546875 0.0546875 0.1093750), wk = 0.0033223 k( 130) = ( 0.0468750 0.0468750 0.0937500), wk = 0.0033223 k( 131) = ( 0.0390625 0.0390625 0.0781250), wk = 0.0033223 k( 132) = ( 0.0312500 0.0312500 0.0625000), wk = 0.0033223 k( 133) = ( 0.0234375 0.0234375 0.0468750), wk = 0.0033223 k( 134) = ( 0.0156250 0.0156250 0.0312500), wk = 0.0033223 k( 135) = ( 0.0078125 0.0078125 0.0156250), wk = 0.0033223 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 138) = ( 0.0128205 0.0128205 0.0128205), wk = 0.0033223 k( 139) = ( 0.0256410 0.0256410 0.0256410), wk = 0.0033223 k( 140) = ( 0.0384615 0.0384615 0.0384615), wk = 0.0033223 k( 141) = ( 0.0512821 0.0512821 0.0512820), wk = 0.0033223 k( 142) = ( 0.0641026 0.0641026 0.0641026), wk = 0.0033223 k( 143) = ( 0.0769231 0.0769231 0.0769231), wk = 0.0033223 k( 144) = ( 0.0897436 0.0897436 0.0897436), wk = 0.0033223 k( 145) = ( 0.1025641 0.1025641 0.1025641), wk = 0.0033223 k( 146) = ( 0.1153846 0.1153846 0.1153846), wk = 0.0033223 k( 147) = ( 0.1282051 0.1282051 0.1282051), wk = 0.0033223 k( 148) = ( 0.1410256 0.1410256 0.1410256), wk = 0.0033223 k( 149) = ( 0.1538461 0.1538461 0.1538461), wk = 0.0033223 k( 150) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0033223 k( 151) = ( 0.1794872 0.1794872 0.1794872), wk = 0.0033223 k( 152) = ( 0.1923077 0.1923077 0.1923077), wk = 0.0033223 k( 153) = ( 0.2051282 0.2051282 0.2051282), wk = 0.0033223 k( 154) = ( 0.2179487 0.2179487 0.2179487), wk = 0.0033223 k( 155) = ( 0.2307692 0.2307692 0.2307692), wk = 0.0033223 k( 156) = ( 0.2435897 0.2435897 0.2435897), wk = 0.0033223 k( 157) = ( 0.2564103 0.2564103 0.2564103), wk = 0.0033223 k( 158) = ( 0.2692308 0.2692308 0.2692308), wk = 0.0033223 k( 159) = ( 0.2820513 0.2820513 0.2820513), wk = 0.0033223 k( 160) = ( 0.2948718 0.2948718 0.2948718), wk = 0.0033223 k( 161) = ( 0.3076923 0.3076923 0.3076923), wk = 0.0033223 k( 162) = ( 0.3205128 0.3205128 0.3205128), wk = 0.0033223 k( 163) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0033223 k( 164) = ( 0.3461538 0.3461538 0.3461538), wk = 0.0033223 k( 165) = ( 0.3589744 0.3589744 0.3589744), wk = 0.0033223 k( 166) = ( 0.3717949 0.3717949 0.3717949), wk = 0.0033223 k( 167) = ( 0.3846154 0.3846154 0.3846154), wk = 0.0033223 k( 168) = ( 0.3974359 0.3974359 0.3974359), wk = 0.0033223 k( 169) = ( 0.4102564 0.4102564 0.4102564), wk = 0.0033223 k( 170) = ( 0.4230769 0.4230769 0.4230769), wk = 0.0033223 k( 171) = ( 0.4358974 0.4358974 0.4358974), wk = 0.0033223 k( 172) = ( 0.4487179 0.4487180 0.4487179), wk = 0.0033223 k( 173) = ( 0.4615385 0.4615385 0.4615385), wk = 0.0033223 k( 174) = ( 0.4743590 0.4743590 0.4743590), wk = 0.0033223 k( 175) = ( 0.4871795 0.4871795 0.4871795), wk = 0.0033223 k( 176) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 k( 177) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 k( 178) = ( 0.5044643 0.4910714 0.5044643), wk = 0.0033223 k( 179) = ( 0.5089286 0.4821429 0.5089286), wk = 0.0033223 k( 180) = ( 0.5133929 0.4732143 0.5133929), wk = 0.0033223 k( 181) = ( 0.5178571 0.4642857 0.5178571), wk = 0.0033223 k( 182) = ( 0.5223214 0.4553571 0.5223214), wk = 0.0033223 k( 183) = ( 0.5267857 0.4464286 0.5267857), wk = 0.0033223 k( 184) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0033223 k( 185) = ( 0.5357143 0.4285714 0.5357143), wk = 0.0033223 k( 186) = ( 0.5401786 0.4196429 0.5401786), wk = 0.0033223 k( 187) = ( 0.5446429 0.4107143 0.5446429), wk = 0.0033223 k( 188) = ( 0.5491071 0.4017857 0.5491071), wk = 0.0033223 k( 189) = ( 0.5535714 0.3928571 0.5535714), wk = 0.0033223 k( 190) = ( 0.5580357 0.3839286 0.5580357), wk = 0.0033223 k( 191) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0033223 k( 192) = ( 0.5669643 0.3660714 0.5669643), wk = 0.0033223 k( 193) = ( 0.5714286 0.3571429 0.5714286), wk = 0.0033223 k( 194) = ( 0.5758929 0.3482143 0.5758929), wk = 0.0033223 k( 195) = ( 0.5803571 0.3392857 0.5803571), wk = 0.0033223 k( 196) = ( 0.5848214 0.3303571 0.5848214), wk = 0.0033223 k( 197) = ( 0.5892857 0.3214286 0.5892857), wk = 0.0033223 k( 198) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0033223 k( 199) = ( 0.5982143 0.3035714 0.5982143), wk = 0.0033223 k( 200) = ( 0.6026786 0.2946429 0.6026786), wk = 0.0033223 k( 201) = ( 0.6071429 0.2857143 0.6071429), wk = 0.0033223 k( 202) = ( 0.6116071 0.2767857 0.6116071), wk = 0.0033223 k( 203) = ( 0.6160714 0.2678571 0.6160714), wk = 0.0033223 k( 204) = ( 0.6205357 0.2589286 0.6205357), wk = 0.0033223 k( 205) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0033223 k( 206) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0033223 k( 207) = ( 0.6171875 0.2500000 0.6328125), wk = 0.0033223 k( 208) = ( 0.6093750 0.2500000 0.6406250), wk = 0.0033223 k( 209) = ( 0.6015625 0.2500000 0.6484375), wk = 0.0033223 k( 210) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0033223 k( 211) = ( 0.5859375 0.2500000 0.6640625), wk = 0.0033223 k( 212) = ( 0.5781250 0.2500000 0.6718750), wk = 0.0033223 k( 213) = ( 0.5703125 0.2500000 0.6796875), wk = 0.0033223 k( 214) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0033223 k( 215) = ( 0.5546875 0.2500000 0.6953125), wk = 0.0033223 k( 216) = ( 0.5468750 0.2500000 0.7031250), wk = 0.0033223 k( 217) = ( 0.5390625 0.2500000 0.7109375), wk = 0.0033223 k( 218) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0033223 k( 219) = ( 0.5234375 0.2500000 0.7265625), wk = 0.0033223 k( 220) = ( 0.5156250 0.2500000 0.7343750), wk = 0.0033223 k( 221) = ( 0.5078125 0.2500000 0.7421875), wk = 0.0033223 k( 222) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0033223 k( 223) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0033223 k( 224) = ( 0.5000000 0.2578125 0.7421875), wk = 0.0033223 k( 225) = ( 0.5000000 0.2656250 0.7343750), wk = 0.0033223 k( 226) = ( 0.5000000 0.2734375 0.7265625), wk = 0.0033223 k( 227) = ( 0.5000000 0.2812500 0.7187500), wk = 0.0033223 k( 228) = ( 0.5000000 0.2890625 0.7109375), wk = 0.0033223 k( 229) = ( 0.5000000 0.2968750 0.7031250), wk = 0.0033223 k( 230) = ( 0.5000000 0.3046875 0.6953125), wk = 0.0033223 k( 231) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0033223 k( 232) = ( 0.5000000 0.3203125 0.6796875), wk = 0.0033223 k( 233) = ( 0.5000000 0.3281250 0.6718750), wk = 0.0033223 k( 234) = ( 0.5000000 0.3359375 0.6640625), wk = 0.0033223 k( 235) = ( 0.5000000 0.3437500 0.6562500), wk = 0.0033223 k( 236) = ( 0.5000000 0.3515625 0.6484375), wk = 0.0033223 k( 237) = ( 0.5000000 0.3593750 0.6406250), wk = 0.0033223 k( 238) = ( 0.5000000 0.3671875 0.6328125), wk = 0.0033223 k( 239) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0033223 k( 240) = ( 0.5000000 0.3828125 0.6171875), wk = 0.0033223 k( 241) = ( 0.5000000 0.3906250 0.6093750), wk = 0.0033223 k( 242) = ( 0.5000000 0.3984375 0.6015625), wk = 0.0033223 k( 243) = ( 0.5000000 0.4062500 0.5937500), wk = 0.0033223 k( 244) = ( 0.5000000 0.4140625 0.5859375), wk = 0.0033223 k( 245) = ( 0.5000000 0.4218750 0.5781250), wk = 0.0033223 k( 246) = ( 0.5000000 0.4296875 0.5703125), wk = 0.0033223 k( 247) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0033223 k( 248) = ( 0.5000000 0.4453125 0.5546875), wk = 0.0033223 k( 249) = ( 0.5000000 0.4531250 0.5468750), wk = 0.0033223 k( 250) = ( 0.5000000 0.4609375 0.5390625), wk = 0.0033223 k( 251) = ( 0.5000000 0.4687500 0.5312500), wk = 0.0033223 k( 252) = ( 0.5000000 0.4765625 0.5234375), wk = 0.0033223 k( 253) = ( 0.5000000 0.4843750 0.5156250), wk = 0.0033223 k( 254) = ( 0.5000000 0.4921875 0.5078125), wk = 0.0033223 k( 255) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 k( 256) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 k( 257) = ( 0.4955357 0.4955357 0.5089286), wk = 0.0033223 k( 258) = ( 0.4910714 0.4910714 0.5178571), wk = 0.0033223 k( 259) = ( 0.4866071 0.4866071 0.5267857), wk = 0.0033223 k( 260) = ( 0.4821429 0.4821429 0.5357143), wk = 0.0033223 k( 261) = ( 0.4776786 0.4776786 0.5446429), wk = 0.0033223 k( 262) = ( 0.4732143 0.4732143 0.5535714), wk = 0.0033223 k( 263) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0033223 k( 264) = ( 0.4642857 0.4642857 0.5714286), wk = 0.0033223 k( 265) = ( 0.4598214 0.4598214 0.5803571), wk = 0.0033223 k( 266) = ( 0.4553571 0.4553571 0.5892857), wk = 0.0033223 k( 267) = ( 0.4508929 0.4508929 0.5982143), wk = 0.0033223 k( 268) = ( 0.4464286 0.4464286 0.6071429), wk = 0.0033223 k( 269) = ( 0.4419643 0.4419643 0.6160714), wk = 0.0033223 k( 270) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0033223 k( 271) = ( 0.4330357 0.4330357 0.6339286), wk = 0.0033223 k( 272) = ( 0.4285714 0.4285714 0.6428571), wk = 0.0033223 k( 273) = ( 0.4241071 0.4241071 0.6517857), wk = 0.0033223 k( 274) = ( 0.4196429 0.4196429 0.6607143), wk = 0.0033223 k( 275) = ( 0.4151786 0.4151786 0.6696429), wk = 0.0033223 k( 276) = ( 0.4107143 0.4107143 0.6785714), wk = 0.0033223 k( 277) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0033223 k( 278) = ( 0.4017857 0.4017857 0.6964286), wk = 0.0033223 k( 279) = ( 0.3973214 0.3973214 0.7053571), wk = 0.0033223 k( 280) = ( 0.3928571 0.3928571 0.7142857), wk = 0.0033223 k( 281) = ( 0.3883929 0.3883929 0.7232143), wk = 0.0033223 k( 282) = ( 0.3839286 0.3839286 0.7321429), wk = 0.0033223 k( 283) = ( 0.3794643 0.3794643 0.7410714), wk = 0.0033223 k( 284) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0033223 k( 285) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0033223 k( 286) = ( 0.6171875 0.2343750 0.6171875), wk = 0.0033223 k( 287) = ( 0.6093750 0.2187500 0.6093750), wk = 0.0033223 k( 288) = ( 0.6015625 0.2031250 0.6015625), wk = 0.0033223 k( 289) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0033223 k( 290) = ( 0.5859375 0.1718750 0.5859375), wk = 0.0033223 k( 291) = ( 0.5781250 0.1562500 0.5781250), wk = 0.0033223 k( 292) = ( 0.5703125 0.1406250 0.5703125), wk = 0.0033223 k( 293) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0033223 k( 294) = ( 0.5546875 0.1093750 0.5546875), wk = 0.0033223 k( 295) = ( 0.5468750 0.0937500 0.5468750), wk = 0.0033223 k( 296) = ( 0.5390625 0.0781250 0.5390625), wk = 0.0033223 k( 297) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0033223 k( 298) = ( 0.5234375 0.0468750 0.5234375), wk = 0.0033223 k( 299) = ( 0.5156250 0.0312500 0.5156250), wk = 0.0033223 k( 300) = ( 0.5078125 0.0156250 0.5078125), wk = 0.0033223 k( 301) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033223 Dense grid: 58767 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 25893 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 192, 38) NL pseudopotentials 0.13 Mb ( 96, 90) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1632) G-vector shells 0.00 Mb ( 444) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.45 Mb ( 192, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.10 Mb ( 90, 2, 38) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./SO4.save/charge-density.dat Starting wfc are 40 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.2 secs Computing kpt #: 2 total cpu time spent up to now is 2.8 secs Computing kpt #: 3 total cpu time spent up to now is 3.4 secs Computing kpt #: 4 total cpu time spent up to now is 4.1 secs Computing kpt #: 5 total cpu time spent up to now is 4.7 secs Computing kpt #: 6 total cpu time spent up to now is 5.4 secs Computing kpt #: 7 total cpu time spent up to now is 6.0 secs Computing kpt #: 8 total cpu time spent up to now is 6.5 secs Computing kpt #: 9 total cpu time spent up to now is 7.2 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 8.4 secs Computing kpt #: 12 total cpu time spent up to now is 8.9 secs Computing kpt #: 13 total cpu time spent up to now is 9.6 secs Computing kpt #: 14 total cpu time spent up to now is 10.2 secs Computing kpt #: 15 total cpu time spent up to now is 10.8 secs Computing kpt #: 16 total cpu time spent up to now is 11.4 secs Computing kpt #: 17 total cpu time spent up to now is 12.0 secs Computing kpt #: 18 total cpu time spent up to now is 12.6 secs Computing kpt #: 19 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 13.8 secs Computing kpt #: 20 total cpu time spent up to now is 14.5 secs Computing kpt #: 21 total cpu time spent up to now is 15.2 secs Computing kpt #: 22 total cpu time spent up to now is 15.8 secs Computing kpt #: 23 total cpu time spent up to now is 16.5 secs Computing kpt #: 24 total cpu time spent up to now is 17.1 secs Computing kpt #: 25 total cpu time spent up to now is 17.8 secs Computing kpt #: 26 total cpu time spent up to now is 18.6 secs Computing kpt #: 27 total cpu time spent up to now is 19.3 secs Computing kpt #: 28 total cpu time spent up to now is 19.9 secs Computing kpt #: 29 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 21.1 secs Computing kpt #: 30 total cpu time spent up to now is 22.2 secs Computing kpt #: 31 total cpu time spent up to now is 23.0 secs Computing kpt #: 32 total cpu time spent up to now is 23.6 secs Computing kpt #: 33 total cpu time spent up to now is 24.7 secs Computing kpt #: 34 total cpu time spent up to now is 25.5 secs Computing kpt #: 35 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 26.7 secs Computing kpt #: 36 total cpu time spent up to now is 27.5 secs Computing kpt #: 37 total cpu time spent up to now is 28.2 secs Computing kpt #: 38 total cpu time spent up to now is 29.0 secs Computing kpt #: 39 total cpu time spent up to now is 29.8 secs Computing kpt #: 40 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 31.0 secs Computing kpt #: 41 total cpu time spent up to now is 31.7 secs Computing kpt #: 42 total cpu time spent up to now is 32.4 secs Computing kpt #: 43 total cpu time spent up to now is 33.2 secs Computing kpt #: 44 total cpu time spent up to now is 33.9 secs Computing kpt #: 45 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 35.2 secs Computing kpt #: 46 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 36.4 secs Computing kpt #: 47 total cpu time spent up to now is 37.2 secs Computing kpt #: 48 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 38.4 secs Computing kpt #: 49 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 39.7 secs Computing kpt #: 50 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 41.0 secs Computing kpt #: 51 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 42.3 secs Computing kpt #: 52 total cpu time spent up to now is 43.1 secs Computing kpt #: 53 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 44.4 secs Computing kpt #: 54 total cpu time spent up to now is 45.1 secs Computing kpt #: 55 total cpu time spent up to now is 45.8 secs Computing kpt #: 56 total cpu time spent up to now is 46.5 secs Computing kpt #: 57 total cpu time spent up to now is 47.3 secs Computing kpt #: 58 total cpu time spent up to now is 48.0 secs Computing kpt #: 59 total cpu time spent up to now is 48.6 secs Computing kpt #: 60 total cpu time spent up to now is 49.3 secs Computing kpt #: 61 total cpu time spent up to now is 49.9 secs Computing kpt #: 62 total cpu time spent up to now is 50.6 secs Computing kpt #: 63 total cpu time spent up to now is 51.2 secs Computing kpt #: 64 total cpu time spent up to now is 51.8 secs Computing kpt #: 65 total cpu time spent up to now is 52.4 secs Computing kpt #: 66 total cpu time spent up to now is 53.1 secs Computing kpt #: 67 total cpu time spent up to now is 53.8 secs Computing kpt #: 68 total cpu time spent up to now is 54.2 secs Computing kpt #: 69 total cpu time spent up to now is 54.8 secs Computing kpt #: 70 total cpu time spent up to now is 55.2 secs Computing kpt #: 71 total cpu time spent up to now is 55.6 secs Computing kpt #: 72 total cpu time spent up to now is 56.0 secs Computing kpt #: 73 total cpu time spent up to now is 56.5 secs Computing kpt #: 74 total cpu time spent up to now is 57.0 secs Computing kpt #: 75 total cpu time spent up to now is 57.6 secs Computing kpt #: 76 total cpu time spent up to now is 58.1 secs Computing kpt #: 77 total cpu time spent up to now is 58.7 secs Computing kpt #: 78 total cpu time spent up to now is 59.4 secs Computing kpt #: 79 total cpu time spent up to now is 60.0 secs Computing kpt #: 80 total cpu time spent up to now is 60.6 secs Computing kpt #: 81 total cpu time spent up to now is 61.2 secs Computing kpt #: 82 total cpu time spent up to now is 61.9 secs Computing kpt #: 83 total cpu time spent up to now is 62.6 secs Computing kpt #: 84 total cpu time spent up to now is 63.3 secs Computing kpt #: 85 total cpu time spent up to now is 63.9 secs Computing kpt #: 86 total cpu time spent up to now is 64.6 secs Computing kpt #: 87 total cpu time spent up to now is 65.5 secs Computing kpt #: 88 total cpu time spent up to now is 66.2 secs Computing kpt #: 89 total cpu time spent up to now is 66.8 secs Computing kpt #: 90 total cpu time spent up to now is 67.5 secs Computing kpt #: 91 total cpu time spent up to now is 68.2 secs Computing kpt #: 92 total cpu time spent up to now is 68.9 secs Computing kpt #: 93 total cpu time spent up to now is 69.5 secs Computing kpt #: 94 total cpu time spent up to now is 70.3 secs Computing kpt #: 95 total cpu time spent up to now is 70.9 secs Computing kpt #: 96 total cpu time spent up to now is 71.6 secs Computing kpt #: 97 total cpu time spent up to now is 72.3 secs Computing kpt #: 98 total cpu time spent up to now is 72.9 secs Computing kpt #: 99 total cpu time spent up to now is 73.5 secs Computing kpt #: 100 total cpu time spent up to now is 74.2 secs Computing kpt #: 101 total cpu time spent up to now is 74.8 secs Computing kpt #: 102 total cpu time spent up to now is 75.4 secs Computing kpt #: 103 total cpu time spent up to now is 76.1 secs Computing kpt #: 104 total cpu time spent up to now is 76.8 secs Computing kpt #: 105 total cpu time spent up to now is 77.4 secs Computing kpt #: 106 total cpu time spent up to now is 78.1 secs Computing kpt #: 107 total cpu time spent up to now is 78.8 secs Computing kpt #: 108 total cpu time spent up to now is 79.4 secs Computing kpt #: 109 total cpu time spent up to now is 80.1 secs Computing kpt #: 110 total cpu time spent up to now is 80.7 secs Computing kpt #: 111 total cpu time spent up to now is 81.4 secs Computing kpt #: 112 total cpu time spent up to now is 82.0 secs Computing kpt #: 113 total cpu time spent up to now is 82.5 secs Computing kpt #: 114 total cpu time spent up to now is 83.2 secs Computing kpt #: 115 total cpu time spent up to now is 83.8 secs Computing kpt #: 116 total cpu time spent up to now is 84.4 secs Computing kpt #: 117 total cpu time spent up to now is 85.0 secs Computing kpt #: 118 total cpu time spent up to now is 85.6 secs Computing kpt #: 119 total cpu time spent up to now is 86.2 secs Computing kpt #: 120 total cpu time spent up to now is 86.8 secs Computing kpt #: 121 total cpu time spent up to now is 87.4 secs Computing kpt #: 122 total cpu time spent up to now is 88.0 secs Computing kpt #: 123 total cpu time spent up to now is 88.6 secs Computing kpt #: 124 total cpu time spent up to now is 89.2 secs Computing kpt #: 125 total cpu time spent up to now is 89.8 secs Computing kpt #: 126 total cpu time spent up to now is 90.4 secs Computing kpt #: 127 total cpu time spent up to now is 91.0 secs Computing kpt #: 128 total cpu time spent up to now is 91.7 secs Computing kpt #: 129 total cpu time spent up to now is 92.3 secs Computing kpt #: 130 total cpu time spent up to now is 92.9 secs Computing kpt #: 131 total cpu time spent up to now is 93.5 secs Computing kpt #: 132 total cpu time spent up to now is 94.1 secs Computing kpt #: 133 total cpu time spent up to now is 94.7 secs Computing kpt #: 134 total cpu time spent up to now is 95.4 secs Computing kpt #: 135 total cpu time spent up to now is 96.0 secs Computing kpt #: 136 total cpu time spent up to now is 96.7 secs Computing kpt #: 137 total cpu time spent up to now is 97.3 secs Computing kpt #: 138 total cpu time spent up to now is 97.9 secs Computing kpt #: 139 total cpu time spent up to now is 98.6 secs Computing kpt #: 140 total cpu time spent up to now is 99.2 secs Computing kpt #: 141 total cpu time spent up to now is 99.8 secs Computing kpt #: 142 total cpu time spent up to now is 100.4 secs Computing kpt #: 143 total cpu time spent up to now is 101.0 secs Computing kpt #: 144 total cpu time spent up to now is 101.7 secs Computing kpt #: 145 total cpu time spent up to now is 102.4 secs Computing kpt #: 146 total cpu time spent up to now is 103.0 secs Computing kpt #: 147 total cpu time spent up to now is 103.6 secs Computing kpt #: 148 total cpu time spent up to now is 104.2 secs Computing kpt #: 149 total cpu time spent up to now is 104.8 secs Computing kpt #: 150 total cpu time spent up to now is 105.4 secs Computing kpt #: 151 total cpu time spent up to now is 106.0 secs Computing kpt #: 152 total cpu time spent up to now is 106.7 secs Computing kpt #: 153 total cpu time spent up to now is 107.4 secs Computing kpt #: 154 total cpu time spent up to now is 108.0 secs Computing kpt #: 155 total cpu time spent up to now is 108.6 secs Computing kpt #: 156 total cpu time spent up to now is 109.3 secs Computing kpt #: 157 total cpu time spent up to now is 110.0 secs Computing kpt #: 158 total cpu time spent up to now is 111.1 secs Computing kpt #: 159 total cpu time spent up to now is 112.0 secs Computing kpt #: 160 total cpu time spent up to now is 112.6 secs Computing kpt #: 161 total cpu time spent up to now is 113.3 secs Computing kpt #: 162 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 114.5 secs Computing kpt #: 163 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 115.7 secs Computing kpt #: 164 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 117.0 secs Computing kpt #: 165 total cpu time spent up to now is 118.0 secs Computing kpt #: 166 total cpu time spent up to now is 119.3 secs Computing kpt #: 167 total cpu time spent up to now is 120.0 secs Computing kpt #: 168 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 121.3 secs Computing kpt #: 169 total cpu time spent up to now is 122.0 secs Computing kpt #: 170 total cpu time spent up to now is 123.1 secs Computing kpt #: 171 total cpu time spent up to now is 123.9 secs Computing kpt #: 172 total cpu time spent up to now is 124.6 secs Computing kpt #: 173 total cpu time spent up to now is 125.2 secs Computing kpt #: 174 total cpu time spent up to now is 125.9 secs Computing kpt #: 175 total cpu time spent up to now is 126.7 secs Computing kpt #: 176 total cpu time spent up to now is 127.4 secs Computing kpt #: 177 total cpu time spent up to now is 128.1 secs Computing kpt #: 178 total cpu time spent up to now is 128.8 secs Computing kpt #: 179 total cpu time spent up to now is 129.5 secs Computing kpt #: 180 total cpu time spent up to now is 130.2 secs Computing kpt #: 181 total cpu time spent up to now is 130.9 secs Computing kpt #: 182 total cpu time spent up to now is 131.7 secs Computing kpt #: 183 total cpu time spent up to now is 132.4 secs Computing kpt #: 184 total cpu time spent up to now is 133.1 secs Computing kpt #: 185 total cpu time spent up to now is 133.8 secs Computing kpt #: 186 total cpu time spent up to now is 134.6 secs Computing kpt #: 187 total cpu time spent up to now is 135.3 secs Computing kpt #: 188 total cpu time spent up to now is 136.1 secs Computing kpt #: 189 total cpu time spent up to now is 136.8 secs Computing kpt #: 190 total cpu time spent up to now is 137.5 secs Computing kpt #: 191 total cpu time spent up to now is 138.3 secs Computing kpt #: 192 total cpu time spent up to now is 139.1 secs Computing kpt #: 193 total cpu time spent up to now is 139.9 secs Computing kpt #: 194 total cpu time spent up to now is 140.8 secs Computing kpt #: 195 total cpu time spent up to now is 141.5 secs Computing kpt #: 196 total cpu time spent up to now is 142.2 secs Computing kpt #: 197 total cpu time spent up to now is 143.0 secs Computing kpt #: 198 total cpu time spent up to now is 143.8 secs Computing kpt #: 199 total cpu time spent up to now is 144.6 secs Computing kpt #: 200 total cpu time spent up to now is 145.2 secs Computing kpt #: 201 total cpu time spent up to now is 146.1 secs Computing kpt #: 202 total cpu time spent up to now is 146.8 secs Computing kpt #: 203 total cpu time spent up to now is 147.5 secs Computing kpt #: 204 total cpu time spent up to now is 148.3 secs Computing kpt #: 205 total cpu time spent up to now is 149.1 secs Computing kpt #: 206 total cpu time spent up to now is 149.7 secs Computing kpt #: 207 total cpu time spent up to now is 150.4 secs Computing kpt #: 208 total cpu time spent up to now is 151.1 secs Computing kpt #: 209 total cpu time spent up to now is 151.9 secs Computing kpt #: 210 total cpu time spent up to now is 152.6 secs Computing kpt #: 211 total cpu time spent up to now is 153.2 secs Computing kpt #: 212 total cpu time spent up to now is 153.9 secs Computing kpt #: 213 total cpu time spent up to now is 154.5 secs Computing kpt #: 214 total cpu time spent up to now is 155.2 secs Computing kpt #: 215 total cpu time spent up to now is 155.8 secs Computing kpt #: 216 total cpu time spent up to now is 156.5 secs Computing kpt #: 217 total cpu time spent up to now is 157.1 secs Computing kpt #: 218 total cpu time spent up to now is 157.8 secs Computing kpt #: 219 total cpu time spent up to now is 158.2 secs Computing kpt #: 220 total cpu time spent up to now is 158.9 secs Computing kpt #: 221 total cpu time spent up to now is 159.4 secs Computing kpt #: 222 total cpu time spent up to now is 159.9 secs Computing kpt #: 223 total cpu time spent up to now is 160.3 secs Computing kpt #: 224 total cpu time spent up to now is 160.7 secs Computing kpt #: 225 total cpu time spent up to now is 161.3 secs Computing kpt #: 226 total cpu time spent up to now is 161.8 secs Computing kpt #: 227 total cpu time spent up to now is 162.2 secs Computing kpt #: 228 total cpu time spent up to now is 162.7 secs Computing kpt #: 229 total cpu time spent up to now is 163.1 secs Computing kpt #: 230 total cpu time spent up to now is 163.7 secs Computing kpt #: 231 total cpu time spent up to now is 164.5 secs Computing kpt #: 232 total cpu time spent up to now is 165.2 secs Computing kpt #: 233 total cpu time spent up to now is 165.8 secs Computing kpt #: 234 total cpu time spent up to now is 166.5 secs Computing kpt #: 235 total cpu time spent up to now is 167.3 secs Computing kpt #: 236 total cpu time spent up to now is 168.3 secs Computing kpt #: 237 total cpu time spent up to now is 169.0 secs Computing kpt #: 238 total cpu time spent up to now is 169.8 secs Computing kpt #: 239 total cpu time spent up to now is 170.6 secs Computing kpt #: 240 total cpu time spent up to now is 171.4 secs Computing kpt #: 241 total cpu time spent up to now is 172.2 secs Computing kpt #: 242 total cpu time spent up to now is 172.9 secs Computing kpt #: 243 total cpu time spent up to now is 173.6 secs Computing kpt #: 244 total cpu time spent up to now is 174.3 secs Computing kpt #: 245 total cpu time spent up to now is 175.1 secs Computing kpt #: 246 total cpu time spent up to now is 175.9 secs Computing kpt #: 247 total cpu time spent up to now is 176.7 secs Computing kpt #: 248 total cpu time spent up to now is 177.5 secs Computing kpt #: 249 total cpu time spent up to now is 178.2 secs Computing kpt #: 250 total cpu time spent up to now is 178.9 secs Computing kpt #: 251 total cpu time spent up to now is 179.7 secs Computing kpt #: 252 total cpu time spent up to now is 180.4 secs Computing kpt #: 253 total cpu time spent up to now is 181.1 secs Computing kpt #: 254 total cpu time spent up to now is 181.8 secs Computing kpt #: 255 total cpu time spent up to now is 182.6 secs Computing kpt #: 256 total cpu time spent up to now is 183.2 secs Computing kpt #: 257 total cpu time spent up to now is 183.9 secs Computing kpt #: 258 total cpu time spent up to now is 184.6 secs Computing kpt #: 259 total cpu time spent up to now is 185.4 secs Computing kpt #: 260 total cpu time spent up to now is 186.2 secs Computing kpt #: 261 total cpu time spent up to now is 187.0 secs Computing kpt #: 262 total cpu time spent up to now is 187.8 secs Computing kpt #: 263 total cpu time spent up to now is 188.5 secs Computing kpt #: 264 total cpu time spent up to now is 189.2 secs Computing kpt #: 265 total cpu time spent up to now is 190.0 secs Computing kpt #: 266 total cpu time spent up to now is 190.7 secs Computing kpt #: 267 total cpu time spent up to now is 191.5 secs Computing kpt #: 268 total cpu time spent up to now is 192.3 secs Computing kpt #: 269 total cpu time spent up to now is 193.0 secs Computing kpt #: 270 total cpu time spent up to now is 193.8 secs Computing kpt #: 271 total cpu time spent up to now is 194.6 secs Computing kpt #: 272 total cpu time spent up to now is 195.3 secs Computing kpt #: 273 total cpu time spent up to now is 196.2 secs Computing kpt #: 274 total cpu time spent up to now is 197.1 secs Computing kpt #: 275 total cpu time spent up to now is 197.9 secs Computing kpt #: 276 total cpu time spent up to now is 198.7 secs Computing kpt #: 277 total cpu time spent up to now is 199.6 secs Computing kpt #: 278 total cpu time spent up to now is 200.3 secs Computing kpt #: 279 total cpu time spent up to now is 201.0 secs Computing kpt #: 280 total cpu time spent up to now is 201.9 secs Computing kpt #: 281 total cpu time spent up to now is 202.5 secs Computing kpt #: 282 total cpu time spent up to now is 203.2 secs Computing kpt #: 283 total cpu time spent up to now is 203.8 secs Computing kpt #: 284 total cpu time spent up to now is 204.5 secs Computing kpt #: 285 total cpu time spent up to now is 205.3 secs Computing kpt #: 286 total cpu time spent up to now is 206.0 secs Computing kpt #: 287 total cpu time spent up to now is 206.6 secs Computing kpt #: 288 total cpu time spent up to now is 207.3 secs Computing kpt #: 289 total cpu time spent up to now is 208.0 secs Computing kpt #: 290 total cpu time spent up to now is 208.7 secs Computing kpt #: 291 total cpu time spent up to now is 209.4 secs Computing kpt #: 292 total cpu time spent up to now is 210.1 secs Computing kpt #: 293 total cpu time spent up to now is 210.8 secs Computing kpt #: 294 total cpu time spent up to now is 211.9 secs Computing kpt #: 295 total cpu time spent up to now is 212.6 secs Computing kpt #: 296 total cpu time spent up to now is 213.3 secs Computing kpt #: 297 total cpu time spent up to now is 214.5 secs Computing kpt #: 298 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 215.8 secs Computing kpt #: 299 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 217.2 secs Computing kpt #: 300 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 218.7 secs Computing kpt #: 301 total cpu time spent up to now is 219.5 secs ethr = 3.33E-08, avg # of iterations = 48.4 total cpu time spent up to now is 219.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -24.6000 -24.6000 -20.1623 -20.1623 -20.1438 -20.1438 -20.1437 -20.1437 -9.9899 -9.9899 -6.8943 -6.8943 -6.8731 -6.8731 -6.8731 -6.8731 -4.1982 -4.1982 -4.1982 -4.1982 -2.9013 -2.9013 -2.8670 -2.8670 -2.8670 -2.8670 -1.2294 -1.2294 -1.2091 -1.2091 -1.2091 -1.2091 5.5763 5.5763 8.1236 8.1236 8.2222 8.2222 k = 0.0111-0.0064 0.0091 ( 3275 PWs) bands (ev): -24.5999 -24.5999 -20.1624 -20.1624 -20.1439 -20.1439 -20.1438 -20.1438 -9.9888 -9.9888 -6.8940 -6.8940 -6.8731 -6.8731 -6.8725 -6.8725 -4.1984 -4.1984 -4.1977 -4.1977 -2.9022 -2.9022 -2.8682 -2.8682 -2.8676 -2.8676 -1.2301 -1.2301 -1.2098 -1.2098 -1.2097 -1.2097 5.5784 5.5784 8.1247 8.1247 8.2231 8.2231 k = 0.0222-0.0128 0.0181 ( 3267 PWs) bands (ev): -24.5996 -24.5996 -20.1628 -20.1628 -20.1445 -20.1445 -20.1438 -20.1438 -9.9853 -9.9853 -6.8934 -6.8934 -6.8732 -6.8732 -6.8707 -6.8707 -4.1990 -4.1990 -4.1963 -4.1963 -2.9051 -2.9051 -2.8719 -2.8719 -2.8693 -2.8693 -1.2320 -1.2320 -1.2119 -1.2119 -1.2115 -1.2115 5.5849 5.5849 8.1280 8.1280 8.2260 8.2260 k = 0.0333-0.0192 0.0272 ( 3263 PWs) bands (ev): -24.5991 -24.5991 -20.1634 -20.1634 -20.1454 -20.1454 -20.1439 -20.1439 -9.9795 -9.9795 -6.8928 -6.8928 -6.8727 -6.8727 -6.8676 -6.8676 -4.2000 -4.2000 -4.1939 -4.1939 -2.9102 -2.9102 -2.8778 -2.8778 -2.8723 -2.8723 -1.2353 -1.2353 -1.2153 -1.2153 -1.2146 -1.2146 5.5957 5.5957 8.1335 8.1335 8.2307 8.2307 k = 0.0444-0.0257 0.0363 ( 3239 PWs) bands (ev): -24.5984 -24.5984 -20.1643 -20.1643 -20.1467 -20.1467 -20.1441 -20.1441 -9.9713 -9.9713 -6.8929 -6.8929 -6.8710 -6.8710 -6.8634 -6.8634 -4.2013 -4.2013 -4.1906 -4.1906 -2.9178 -2.9178 -2.8853 -2.8853 -2.8764 -2.8764 -1.2398 -1.2398 -1.2201 -1.2201 -1.2188 -1.2188 5.6107 5.6107 8.1409 8.1409 8.2373 8.2373 k = 0.0556-0.0321 0.0454 ( 3235 PWs) bands (ev): -24.5976 -24.5976 -20.1656 -20.1656 -20.1481 -20.1481 -20.1443 -20.1443 -9.9609 -9.9609 -6.8945 -6.8945 -6.8676 -6.8676 -6.8579 -6.8579 -4.2030 -4.2030 -4.1864 -4.1864 -2.9287 -2.9287 -2.8938 -2.8938 -2.8817 -2.8817 -1.2457 -1.2457 -1.2263 -1.2263 -1.2242 -1.2242 5.6299 5.6299 8.1500 8.1500 8.2455 8.2455 k = 0.0667-0.0385 0.0544 ( 3235 PWs) bands (ev): -24.5965 -24.5965 -20.1674 -20.1674 -20.1496 -20.1496 -20.1446 -20.1446 -9.9482 -9.9482 -6.8975 -6.8975 -6.8624 -6.8624 -6.8513 -6.8513 -4.2051 -4.2051 -4.1812 -4.1812 -2.9431 -2.9431 -2.9030 -2.9030 -2.8883 -2.8883 -1.2528 -1.2528 -1.2337 -1.2337 -1.2308 -1.2308 5.6533 5.6533 8.1603 8.1603 8.2554 8.2554 k = 0.0778-0.0449 0.0635 ( 3239 PWs) bands (ev): -24.5953 -24.5953 -20.1698 -20.1698 -20.1512 -20.1512 -20.1449 -20.1449 -9.9333 -9.9333 -6.9019 -6.9019 -6.8555 -6.8555 -6.8435 -6.8435 -4.2075 -4.2075 -4.1751 -4.1751 -2.9611 -2.9611 -2.9127 -2.9127 -2.8960 -2.8960 -1.2612 -1.2612 -1.2422 -1.2422 -1.2383 -1.2383 5.6808 5.6808 8.1715 8.1715 8.2671 8.2671 k = 0.0889-0.0513 0.0726 ( 3247 PWs) bands (ev): -24.5939 -24.5939 -20.1728 -20.1728 -20.1526 -20.1526 -20.1453 -20.1453 -9.9162 -9.9162 -6.9073 -6.9073 -6.8471 -6.8471 -6.8346 -6.8346 -4.2103 -4.2103 -4.1681 -4.1681 -2.9824 -2.9824 -2.9230 -2.9230 -2.9049 -2.9049 -1.2709 -1.2709 -1.2519 -1.2519 -1.2469 -1.2469 5.7124 5.7124 8.1830 8.1830 8.2810 8.2810 k = 0.1000-0.0577 0.0816 ( 3243 PWs) bands (ev): -24.5923 -24.5923 -20.1765 -20.1765 -20.1539 -20.1539 -20.1457 -20.1457 -9.8968 -9.8968 -6.9138 -6.9138 -6.8374 -6.8374 -6.8245 -6.8245 -4.2134 -4.2134 -4.1602 -4.1602 -3.0068 -3.0068 -2.9341 -2.9341 -2.9150 -2.9150 -1.2818 -1.2818 -1.2625 -1.2625 -1.2563 -1.2563 5.7479 5.7479 8.1942 8.1942 8.2974 8.2974 k = 0.1111-0.0642 0.0907 ( 3243 PWs) bands (ev): -24.5906 -24.5906 -20.1808 -20.1808 -20.1551 -20.1551 -20.1461 -20.1461 -9.8754 -9.8754 -6.9212 -6.9212 -6.8266 -6.8266 -6.8134 -6.8134 -4.2169 -4.2169 -4.1515 -4.1515 -3.0339 -3.0339 -2.9460 -2.9460 -2.9263 -2.9263 -1.2940 -1.2940 -1.2739 -1.2739 -1.2666 -1.2666 5.7873 5.7873 8.2047 8.2047 8.3166 8.3166 k = 0.1222-0.0706 0.0998 ( 3235 PWs) bands (ev): -24.5888 -24.5888 -20.1857 -20.1857 -20.1561 -20.1561 -20.1466 -20.1466 -9.8518 -9.8518 -6.9296 -6.9296 -6.8146 -6.8146 -6.8011 -6.8011 -4.2206 -4.2206 -4.1419 -4.1419 -3.0637 -3.0637 -2.9590 -2.9590 -2.9387 -2.9387 -1.3075 -1.3075 -1.2859 -1.2859 -1.2776 -1.2776 5.8304 5.8304 8.2144 8.2144 8.3389 8.3389 k = 0.1333-0.0770 0.1089 ( 3247 PWs) bands (ev): -24.5867 -24.5867 -20.1911 -20.1911 -20.1571 -20.1571 -20.1471 -20.1471 -9.8262 -9.8262 -6.9388 -6.9388 -6.8015 -6.8015 -6.7879 -6.7879 -4.2246 -4.2246 -4.1315 -4.1315 -3.0957 -3.0957 -2.9730 -2.9730 -2.9524 -2.9524 -1.3223 -1.3223 -1.2985 -1.2985 -1.2893 -1.2893 5.8772 5.8772 8.2232 8.2232 8.3641 8.3641 k = 0.1444-0.0834 0.1179 ( 3243 PWs) bands (ev): -24.5846 -24.5846 -20.1970 -20.1970 -20.1580 -20.1580 -20.1477 -20.1477 -9.7986 -9.7986 -6.9490 -6.9490 -6.7874 -6.7874 -6.7736 -6.7736 -4.2288 -4.2288 -4.1203 -4.1203 -3.1299 -3.1299 -2.9880 -2.9880 -2.9672 -2.9672 -1.3384 -1.3384 -1.3116 -1.3116 -1.3015 -1.3015 5.9276 5.9276 8.2314 8.2314 8.3921 8.3921 k = 0.1556-0.0898 0.1270 ( 3251 PWs) bands (ev): -24.5823 -24.5823 -20.2033 -20.2033 -20.1588 -20.1588 -20.1482 -20.1482 -9.7691 -9.7691 -6.9601 -6.9601 -6.7723 -6.7723 -6.7584 -6.7584 -4.2333 -4.2333 -4.1084 -4.1084 -3.1659 -3.1659 -3.0042 -3.0042 -2.9832 -2.9832 -1.3557 -1.3557 -1.3249 -1.3249 -1.3142 -1.3142 5.9813 5.9813 8.2390 8.2391 8.4224 8.4224 k = 0.1667-0.0962 0.1361 ( 3251 PWs) bands (ev): -24.5799 -24.5799 -20.2100 -20.2100 -20.1597 -20.1597 -20.1489 -20.1489 -9.7377 -9.7377 -6.9721 -6.9721 -6.7563 -6.7563 -6.7423 -6.7423 -4.2379 -4.2379 -4.0957 -4.0957 -3.2037 -3.2037 -3.0214 -3.0214 -3.0004 -3.0004 -1.3741 -1.3741 -1.3385 -1.3385 -1.3273 -1.3273 6.0384 6.0384 8.2464 8.2464 8.4549 8.4549 k = 0.1778-0.1026 0.1452 ( 3251 PWs) bands (ev): -24.5774 -24.5774 -20.2170 -20.2170 -20.1605 -20.1605 -20.1495 -20.1495 -9.7045 -9.7045 -6.9851 -6.9851 -6.7394 -6.7394 -6.7253 -6.7253 -4.2428 -4.2428 -4.0823 -4.0823 -3.2430 -3.2430 -3.0397 -3.0397 -3.0186 -3.0186 -1.3936 -1.3936 -1.3522 -1.3522 -1.3406 -1.3406 6.0987 6.0987 8.2535 8.2535 8.4893 8.4893 k = 0.1889-0.1091 0.1542 ( 3243 PWs) bands (ev): -24.5749 -24.5749 -20.2243 -20.2243 -20.1613 -20.1613 -20.1501 -20.1501 -9.6696 -9.6696 -6.9990 -6.9990 -6.7217 -6.7217 -6.7075 -6.7075 -4.2477 -4.2477 -4.0682 -4.0682 -3.2836 -3.2836 -3.0590 -3.0590 -3.0378 -3.0378 -1.4141 -1.4141 -1.3660 -1.3660 -1.3541 -1.3541 6.1621 6.1621 8.2606 8.2606 8.5253 8.5253 k = 0.2000-0.1155 0.1633 ( 3243 PWs) bands (ev): -24.5722 -24.5722 -20.2318 -20.2318 -20.1621 -20.1621 -20.1508 -20.1508 -9.6330 -9.6330 -7.0139 -7.0139 -6.7033 -6.7033 -6.6889 -6.6889 -4.2528 -4.2528 -4.0535 -4.0535 -3.3253 -3.3253 -3.0793 -3.0793 -3.0581 -3.0581 -1.4354 -1.4354 -1.3798 -1.3798 -1.3677 -1.3677 6.2283 6.2283 8.2676 8.2676 8.5624 8.5631 k = 0.2111-0.1219 0.1724 ( 3235 PWs) bands (ev): -24.5695 -24.5695 -20.2395 -20.2395 -20.1629 -20.1629 -20.1515 -20.1515 -9.5949 -9.5949 -7.0298 -7.0298 -6.6841 -6.6841 -6.6697 -6.6697 -4.2580 -4.2580 -4.0383 -4.0383 -3.3678 -3.3678 -3.1005 -3.1005 -3.0794 -3.0794 -1.4574 -1.4574 -1.3936 -1.3936 -1.3812 -1.3812 6.2973 6.2973 8.2746 8.2746 8.5970 8.5977 k = 0.2222-0.1283 0.1814 ( 3223 PWs) bands (ev): -24.5667 -24.5667 -20.2473 -20.2473 -20.1636 -20.1636 -20.1522 -20.1522 -9.5553 -9.5553 -7.0467 -7.0467 -6.6643 -6.6643 -6.6498 -6.6498 -4.2632 -4.2632 -4.0225 -4.0225 -3.4111 -3.4111 -3.1226 -3.1226 -3.1015 -3.1015 -1.4802 -1.4802 -1.4072 -1.4072 -1.3947 -1.3947 6.3689 6.3689 8.2818 8.2818 8.6294 8.6294 k = 0.2333-0.1347 0.1905 ( 3235 PWs) bands (ev): -24.5638 -24.5638 -20.2553 -20.2553 -20.1644 -20.1644 -20.1529 -20.1529 -9.5143 -9.5143 -7.0646 -7.0646 -6.6440 -6.6440 -6.6294 -6.6294 -4.2684 -4.2684 -4.0063 -4.0063 -3.4549 -3.4549 -3.1455 -3.1455 -3.1245 -3.1245 -1.5035 -1.5035 -1.4206 -1.4206 -1.4081 -1.4081 6.4430 6.4430 8.2890 8.2890 8.6618 8.6618 k = 0.2444-0.1411 0.1996 ( 3259 PWs) bands (ev): -24.5610 -24.5610 -20.2633 -20.2633 -20.1652 -20.1652 -20.1536 -20.1536 -9.4720 -9.4720 -7.0835 -7.0835 -6.6232 -6.6232 -6.6085 -6.6085 -4.2736 -4.2736 -3.9896 -3.9896 -3.4990 -3.4990 -3.1692 -3.1692 -3.1483 -3.1483 -1.5273 -1.5273 -1.4338 -1.4338 -1.4212 -1.4212 6.5193 6.5193 8.2963 8.2963 8.6944 8.6946 k = 0.2556-0.1475 0.2087 ( 3263 PWs) bands (ev): -24.5581 -24.5581 -20.2714 -20.2714 -20.1660 -20.1660 -20.1543 -20.1543 -9.4286 -9.4286 -7.1034 -7.1034 -6.6020 -6.6020 -6.5872 -6.5872 -4.2788 -4.2788 -3.9726 -3.9726 -3.5431 -3.5431 -3.1934 -3.1934 -3.1726 -3.1726 -1.5515 -1.5515 -1.4466 -1.4466 -1.4341 -1.4341 6.5977 6.5977 8.3037 8.3037 8.7270 8.7270 k = 0.2667-0.1540 0.2177 ( 3255 PWs) bands (ev): -24.5553 -24.5553 -20.2794 -20.2794 -20.1667 -20.1667 -20.1550 -20.1550 -9.3841 -9.3841 -7.1243 -7.1243 -6.5805 -6.5805 -6.5656 -6.5656 -4.2838 -4.2838 -3.9553 -3.9553 -3.5871 -3.5871 -3.2182 -3.2182 -3.1975 -3.1975 -1.5759 -1.5759 -1.4591 -1.4591 -1.4465 -1.4465 6.6780 6.6780 8.3113 8.3113 8.7596 8.7596 k = 0.2778-0.1604 0.2268 ( 3255 PWs) bands (ev): -24.5524 -24.5524 -20.2873 -20.2873 -20.1675 -20.1675 -20.1557 -20.1557 -9.3387 -9.3387 -7.1463 -7.1463 -6.5588 -6.5588 -6.5438 -6.5438 -4.2886 -4.2886 -3.9378 -3.9378 -3.6309 -3.6309 -3.2434 -3.2434 -3.2228 -3.2228 -1.6005 -1.6005 -1.4711 -1.4711 -1.4586 -1.4586 6.7601 6.7601 8.3190 8.3190 8.7919 8.7919 k = 0.2889-0.1668 0.2359 ( 3266 PWs) bands (ev): -24.5496 -24.5496 -20.2952 -20.2952 -20.1682 -20.1682 -20.1564 -20.1564 -9.2926 -9.2926 -7.1692 -7.1692 -6.5370 -6.5370 -6.5219 -6.5219 -4.2933 -4.2933 -3.9202 -3.9202 -3.6741 -3.6741 -3.2688 -3.2688 -3.2484 -3.2484 -1.6252 -1.6252 -1.4827 -1.4827 -1.4703 -1.4703 6.8435 6.8435 8.3267 8.3267 8.8237 8.8238 k = 0.3000-0.1732 0.2449 ( 3266 PWs) bands (ev): -24.5468 -24.5468 -20.3029 -20.3029 -20.1689 -20.1689 -20.1571 -20.1571 -9.2458 -9.2458 -7.1931 -7.1931 -6.5152 -6.5152 -6.4999 -6.4999 -4.2977 -4.2977 -3.9025 -3.9025 -3.7167 -3.7167 -3.2944 -3.2944 -3.2741 -3.2741 -1.6497 -1.6497 -1.4938 -1.4938 -1.4814 -1.4814 6.9283 6.9283 8.3345 8.3345 8.8549 8.8549 k = 0.3111-0.1796 0.2540 ( 3254 PWs) bands (ev): -24.5441 -24.5441 -20.3105 -20.3105 -20.1696 -20.1696 -20.1578 -20.1578 -9.1985 -9.1985 -7.2179 -7.2179 -6.4935 -6.4935 -6.4781 -6.4781 -4.3018 -4.3018 -3.8849 -3.8849 -3.7584 -3.7584 -3.3200 -3.3200 -3.2999 -3.2999 -1.6741 -1.6741 -1.5043 -1.5043 -1.4920 -1.4920 7.0139 7.0139 8.3424 8.3424 8.8855 8.8857 k = 0.3222-0.1860 0.2631 ( 3254 PWs) bands (ev): -24.5414 -24.5414 -20.3178 -20.3178 -20.1703 -20.1703 -20.1584 -20.1584 -9.1509 -9.1509 -7.2436 -7.2436 -6.4720 -6.4720 -6.4565 -6.4565 -4.3055 -4.3055 -3.8674 -3.8674 -3.7991 -3.7991 -3.3455 -3.3455 -3.3254 -3.3254 -1.6981 -1.6981 -1.5143 -1.5143 -1.5021 -1.5021 7.1003 7.1003 8.3503 8.3503 8.9150 8.9151 k = 0.3333-0.1925 0.2722 ( 3246 PWs) bands (ev): -24.5388 -24.5388 -20.3249 -20.3249 -20.1709 -20.1709 -20.1591 -20.1591 -9.1032 -9.1032 -7.2701 -7.2701 -6.4509 -6.4509 -6.4353 -6.4353 -4.3089 -4.3089 -3.8501 -3.8501 -3.8386 -3.8386 -3.3706 -3.3706 -3.3507 -3.3507 -1.7217 -1.7217 -1.5237 -1.5237 -1.5116 -1.5116 7.1869 7.1869 8.3582 8.3582 8.9436 8.9436 k = 0.3444-0.1989 0.2812 ( 3246 PWs) bands (ev): -24.5363 -24.5363 -20.3317 -20.3317 -20.1715 -20.1715 -20.1597 -20.1597 -9.0556 -9.0556 -7.2972 -7.2972 -6.4303 -6.4303 -6.4145 -6.4145 -4.3118 -4.3118 -3.8768 -3.8768 -3.8331 -3.8331 -3.3952 -3.3952 -3.3755 -3.3755 -1.7447 -1.7447 -1.5326 -1.5326 -1.5205 -1.5205 7.2735 7.2735 8.3661 8.3661 8.9709 8.9709 k = 0.3556-0.2053 0.2903 ( 3254 PWs) bands (ev): -24.5340 -24.5340 -20.3381 -20.3381 -20.1721 -20.1721 -20.1602 -20.1602 -9.0084 -9.0084 -7.3249 -7.3249 -6.4102 -6.4102 -6.3944 -6.3944 -4.3142 -4.3142 -3.9135 -3.9135 -3.8166 -3.8166 -3.4193 -3.4193 -3.3996 -3.3996 -1.7670 -1.7670 -1.5408 -1.5408 -1.5289 -1.5289 7.3595 7.3595 8.3740 8.3740 8.9970 8.9971 k = 0.3667-0.2117 0.2994 ( 3250 PWs) bands (ev): -24.5317 -24.5317 -20.3443 -20.3443 -20.1727 -20.1727 -20.1608 -20.1608 -8.9617 -8.9617 -7.3530 -7.3530 -6.3909 -6.3909 -6.3749 -6.3749 -4.3161 -4.3161 -3.9486 -3.9486 -3.8006 -3.8006 -3.4424 -3.4424 -3.4229 -3.4229 -1.7884 -1.7884 -1.5484 -1.5484 -1.5366 -1.5366 7.4446 7.4446 8.3818 8.3818 9.0215 9.0215 k = 0.3778-0.2181 0.3085 ( 3250 PWs) bands (ev): -24.5296 -24.5296 -20.3500 -20.3500 -20.1732 -20.1732 -20.1613 -20.1613 -8.9160 -8.9160 -7.3813 -7.3813 -6.3725 -6.3725 -6.3564 -6.3564 -4.3173 -4.3173 -3.9820 -3.9820 -3.7854 -3.7854 -3.4646 -3.4646 -3.4451 -3.4451 -1.8088 -1.8088 -1.5554 -1.5554 -1.5437 -1.5437 7.5281 7.5281 8.3896 8.3896 9.0446 9.0447 k = 0.3889-0.2245 0.3175 ( 3250 PWs) bands (ev): -24.5276 -24.5276 -20.3554 -20.3554 -20.1737 -20.1737 -20.1618 -20.1618 -8.8716 -8.8716 -7.4096 -7.4096 -6.3551 -6.3551 -6.3389 -6.3389 -4.3180 -4.3180 -4.0136 -4.0136 -3.7709 -3.7709 -3.4856 -3.4856 -3.4662 -3.4662 -1.8281 -1.8281 -1.5618 -1.5618 -1.5502 -1.5502 7.6094 7.6094 8.3974 8.3974 9.0659 9.0659 k = 0.4000-0.2309 0.3266 ( 3250 PWs) bands (ev): -24.5258 -24.5258 -20.3603 -20.3603 -20.1741 -20.1741 -20.1622 -20.1622 -8.8287 -8.8287 -7.4374 -7.4374 -6.3388 -6.3388 -6.3225 -6.3225 -4.3179 -4.3179 -4.0433 -4.0433 -3.7573 -3.7573 -3.5052 -3.5052 -3.4859 -3.4859 -1.8460 -1.8460 -1.5676 -1.5676 -1.5560 -1.5560 7.6876 7.6876 8.4050 8.4050 9.0855 9.0855 k = 0.4111-0.2374 0.3357 ( 3254 PWs) bands (ev): -24.5242 -24.5242 -20.3648 -20.3648 -20.1745 -20.1745 -20.1626 -20.1626 -8.7880 -8.7880 -7.4646 -7.4646 -6.3238 -6.3238 -6.3074 -6.3074 -4.3172 -4.3172 -4.0709 -4.0709 -3.7447 -3.7447 -3.5233 -3.5233 -3.5041 -3.5041 -1.8626 -1.8626 -1.5727 -1.5727 -1.5613 -1.5613 7.7619 7.7619 8.4127 8.4127 9.1033 9.1033 k = 0.4222-0.2438 0.3447 ( 3254 PWs) bands (ev): -24.5227 -24.5227 -20.3688 -20.3688 -20.1749 -20.1749 -20.1630 -20.1630 -8.7498 -8.7498 -7.4906 -7.4906 -6.3103 -6.3103 -6.2938 -6.2938 -4.3157 -4.3157 -4.0963 -4.0963 -3.7333 -3.7333 -3.5397 -3.5397 -3.5206 -3.5206 -1.8775 -1.8775 -1.5773 -1.5773 -1.5659 -1.5659 7.8313 7.8313 8.4203 8.4203 9.1191 9.1191 k = 0.4333-0.2502 0.3538 ( 3270 PWs) bands (ev): -24.5214 -24.5214 -20.3723 -20.3723 -20.1752 -20.1752 -20.1633 -20.1633 -8.7148 -8.7148 -7.5149 -7.5149 -6.2983 -6.2983 -6.2817 -6.2817 -4.3135 -4.3135 -4.1195 -4.1195 -3.7232 -3.7232 -3.5542 -3.5542 -3.5352 -3.5352 -1.8908 -1.8908 -1.5812 -1.5812 -1.5699 -1.5699 7.8946 7.8946 8.4278 8.4278 9.1330 9.1333 k = 0.4444-0.2566 0.3629 ( 3262 PWs) bands (ev): -24.5203 -24.5203 -20.3753 -20.3753 -20.1755 -20.1755 -20.1635 -20.1635 -8.6836 -8.6836 -7.5370 -7.5370 -6.2879 -6.2879 -6.2712 -6.2712 -4.3108 -4.3108 -4.1402 -4.1402 -3.7144 -3.7144 -3.5668 -3.5668 -3.5478 -3.5478 -1.9022 -1.9022 -1.5845 -1.5845 -1.5733 -1.5733 7.9507 7.9507 8.4352 8.4352 9.1447 9.1447 k = 0.4556-0.2630 0.3720 ( 3262 PWs) bands (ev): -24.5194 -24.5194 -20.3778 -20.3778 -20.1757 -20.1757 -20.1638 -20.1638 -8.6567 -8.6567 -7.5564 -7.5564 -6.2792 -6.2792 -6.2625 -6.2625 -4.3075 -4.3075 -4.1582 -4.1582 -3.7071 -3.7071 -3.5773 -3.5773 -3.5583 -3.5583 -1.9117 -1.9117 -1.5872 -1.5872 -1.5760 -1.5760 7.9984 7.9984 8.4422 8.4422 9.1544 9.1544 k = 0.4667-0.2694 0.3810 ( 3262 PWs) bands (ev): -24.5186 -24.5186 -20.3797 -20.3797 -20.1759 -20.1759 -20.1639 -20.1639 -8.6350 -8.6350 -7.5722 -7.5722 -6.2724 -6.2724 -6.2556 -6.2556 -4.3041 -4.3041 -4.1731 -4.1731 -3.7013 -3.7013 -3.5855 -3.5855 -3.5666 -3.5666 -1.9192 -1.9192 -1.5893 -1.5893 -1.5782 -1.5782 8.0365 8.0365 8.4485 8.4485 9.1620 9.1620 k = 0.4778-0.2758 0.3901 ( 3258 PWs) bands (ev): -24.5181 -24.5181 -20.3811 -20.3811 -20.1760 -20.1760 -20.1641 -20.1641 -8.6189 -8.6189 -7.5841 -7.5841 -6.2675 -6.2675 -6.2506 -6.2506 -4.3010 -4.3010 -4.1846 -4.1846 -3.6971 -3.6971 -3.5915 -3.5915 -3.5726 -3.5726 -1.9246 -1.9246 -1.5908 -1.5908 -1.5797 -1.5797 8.0643 8.0643 8.4537 8.4537 9.1674 9.1674 k = 0.4889-0.2823 0.3992 ( 3250 PWs) bands (ev): -24.5178 -24.5178 -20.3820 -20.3820 -20.1761 -20.1761 -20.1641 -20.1641 -8.6090 -8.6090 -7.5914 -7.5914 -6.2645 -6.2645 -6.2476 -6.2476 -4.2987 -4.2987 -4.1918 -4.1918 -3.6946 -3.6946 -3.5951 -3.5951 -3.5762 -3.5762 -1.9279 -1.9279 -1.5917 -1.5917 -1.5806 -1.5806 8.0812 8.0812 8.4571 8.4571 9.1707 9.1710 k = 0.5000-0.2887 0.4082 ( 3250 PWs) bands (ev): -24.5177 -24.5177 -20.3822 -20.3822 -20.1761 -20.1761 -20.1642 -20.1642 -8.6057 -8.6057 -7.5939 -7.5939 -6.2635 -6.2635 -6.2466 -6.2466 -4.2978 -4.2978 -4.1944 -4.1944 -3.6937 -3.6937 -3.5963 -3.5963 -3.5774 -3.5774 -1.9290 -1.9290 -1.5920 -1.5920 -1.5809 -1.5809 8.0869 8.0869 8.4583 8.4583 9.1720 9.1725 k = 0.5000-0.2887 0.4082 ( 3250 PWs) bands (ev): -24.5177 -24.5177 -20.3822 -20.3822 -20.1761 -20.1761 -20.1642 -20.1642 -8.6057 -8.6057 -7.5939 -7.5939 -6.2635 -6.2635 -6.2466 -6.2466 -4.2978 -4.2978 -4.1944 -4.1944 -3.6937 -3.6937 -3.5963 -3.5963 -3.5774 -3.5774 -1.9290 -1.9290 -1.5920 -1.5920 -1.5809 -1.5809 8.0869 8.0869 8.4583 8.4583 9.1718 9.1718 k = 0.5000-0.2761 0.4171 ( 3254 PWs) bands (ev): -24.5177 -24.5177 -20.3826 -20.3818 -20.1766 -20.1757 -20.1642 -20.1642 -8.6057 -8.6056 -7.5941 -7.5932 -6.2643 -6.2634 -6.2471 -6.2469 -4.2984 -4.2984 -4.1933 -4.1932 -3.6990 -3.6974 -3.5947 -3.5933 -3.5747 -3.5745 -1.9289 -1.9287 -1.5927 -1.5924 -1.5816 -1.5813 8.0875 8.0876 8.4593 8.4595 9.1683 9.1732 k = 0.5000-0.2636 0.4260 ( 3262 PWs) bands (ev): -24.5177 -24.5177 -20.3830 -20.3814 -20.1770 -20.1753 -20.1642 -20.1642 -8.6056 -8.6055 -7.5938 -7.5920 -6.2660 -6.2641 -6.2483 -6.2477 -4.3001 -4.3000 -4.1900 -4.1898 -3.7107 -3.7081 -3.5924 -3.5910 -3.5643 -3.5632 -1.9284 -1.9280 -1.5945 -1.5938 -1.5833 -1.5828 8.0896 8.0898 8.4626 8.4630 9.1615 9.1715 k = 0.5000-0.2510 0.4349 ( 3270 PWs) bands (ev): -24.5177 -24.5177 -20.3834 -20.3810 -20.1774 -20.1749 -20.1642 -20.1642 -8.6054 -8.6053 -7.5931 -7.5903 -6.2688 -6.2657 -6.2499 -6.2489 -4.3029 -4.3028 -4.1845 -4.1842 -3.7254 -3.7223 -3.5928 -3.5916 -3.5467 -3.5447 -1.9276 -1.9270 -1.5973 -1.5962 -1.5860 -1.5852 8.0930 8.0933 8.4681 8.4688 9.1506 9.1654 k = 0.5000-0.2385 0.4437 ( 3270 PWs) bands (ev): -24.5177 -24.5177 -20.3837 -20.3806 -20.1779 -20.1745 -20.1642 -20.1642 -8.6052 -8.6050 -7.5918 -7.5881 -6.2729 -6.2686 -6.2516 -6.2501 -4.3068 -4.3066 -4.1769 -4.1765 -3.7410 -3.7377 -3.5949 -3.5940 -3.5249 -3.5224 -1.9263 -1.9256 -1.6011 -1.5997 -1.5897 -1.5887 8.0979 8.0983 8.4759 8.4768 9.1360 9.1547 k = 0.5000-0.2259 0.4526 ( 3266 PWs) bands (ev): -24.5177 -24.5177 -20.3841 -20.3801 -20.1783 -20.1741 -20.1642 -20.1642 -8.6049 -8.6046 -7.5902 -7.5856 -6.2783 -6.2729 -6.2531 -6.2512 -4.3115 -4.3113 -4.1673 -4.1668 -3.7565 -3.7531 -3.5983 -3.5974 -3.5008 -3.4982 -1.9247 -1.9237 -1.6059 -1.6041 -1.5944 -1.5931 8.1040 8.1046 8.4859 8.4870 9.1181 9.1391 k = 0.5000-0.2134 0.4615 ( 3258 PWs) bands (ev): -24.5177 -24.5177 -20.3844 -20.3797 -20.1788 -20.1737 -20.1643 -20.1643 -8.6046 -8.6042 -7.5881 -7.5826 -6.2850 -6.2786 -6.2543 -6.2521 -4.3171 -4.3169 -4.1558 -4.1552 -3.7713 -3.7678 -3.6027 -3.6019 -3.4756 -3.4728 -1.9227 -1.9215 -1.6116 -1.6095 -1.6000 -1.5984 8.1114 8.1121 8.4981 8.4994 9.0979 9.1206 k = 0.5000-0.2008 0.4704 ( 3250 PWs) bands (ev): -24.5177 -24.5177 -20.3847 -20.3793 -20.1792 -20.1734 -20.1643 -20.1643 -8.6042 -8.6038 -7.5856 -7.5792 -6.2929 -6.2855 -6.2552 -6.2528 -4.3235 -4.3232 -4.1425 -4.1417 -3.7851 -3.7816 -3.6080 -3.6072 -3.4496 -3.4468 -1.9203 -1.9189 -1.6181 -1.6156 -1.6063 -1.6045 8.1201 8.1210 8.5123 8.5139 9.0758 9.0998 k = 0.5000-0.1883 0.4792 ( 3246 PWs) bands (ev): -24.5177 -24.5177 -20.3850 -20.3788 -20.1796 -20.1730 -20.1644 -20.1643 -8.6037 -8.6032 -7.5828 -7.5756 -6.3016 -6.2935 -6.2560 -6.2535 -4.3304 -4.3301 -4.1276 -4.1267 -3.7979 -3.7944 -3.6143 -3.6134 -3.4234 -3.4206 -1.9176 -1.9159 -1.6254 -1.6226 -1.6135 -1.6113 8.1299 8.1310 8.5286 8.5304 9.0524 9.0774 k = 0.5000-0.1757 0.4881 ( 3250 PWs) bands (ev): -24.5177 -24.5177 -20.3853 -20.3784 -20.1800 -20.1727 -20.1644 -20.1643 -8.6033 -8.6027 -7.5798 -7.5717 -6.3111 -6.3022 -6.2566 -6.2540 -4.3378 -4.3375 -4.1112 -4.1102 -3.8096 -3.8062 -3.6215 -3.6205 -3.3972 -3.3944 -1.9145 -1.9125 -1.6334 -1.6302 -1.6212 -1.6187 8.1407 8.1421 8.5469 8.5489 9.0281 9.0539 k = 0.5000-0.1632 0.4970 ( 3244 PWs) bands (ev): -24.5177 -24.5177 -20.3855 -20.3780 -20.1805 -20.1724 -20.1645 -20.1644 -8.6028 -8.6022 -7.5765 -7.5675 -6.3211 -6.3115 -6.2572 -6.2545 -4.3455 -4.3452 -4.0935 -4.0924 -3.8202 -3.8167 -3.6295 -3.6285 -3.3714 -3.3686 -1.9111 -1.9088 -1.6419 -1.6383 -1.6295 -1.6267 8.1525 8.1542 8.5671 8.5693 9.0032 9.0297 k = 0.5000-0.1506 0.5059 ( 3248 PWs) bands (ev): -24.5177 -24.5177 -20.3857 -20.3776 -20.1808 -20.1721 -20.1645 -20.1644 -8.6022 -8.6016 -7.5730 -7.5633 -6.3314 -6.3211 -6.2577 -6.2550 -4.3534 -4.3531 -4.0747 -4.0735 -3.8296 -3.8262 -3.6385 -3.6374 -3.3461 -3.3433 -1.9074 -1.9047 -1.6508 -1.6468 -1.6383 -1.6352 8.1651 8.1672 8.5890 8.5914 8.9779 9.0051 k = 0.5000-0.1381 0.5147 ( 3248 PWs) bands (ev): -24.5177 -24.5177 -20.3860 -20.3773 -20.1812 -20.1718 -20.1646 -20.1644 -8.6017 -8.6010 -7.5695 -7.5590 -6.3418 -6.3308 -6.2582 -6.2554 -4.3613 -4.3610 -4.0550 -4.0536 -3.8381 -3.8347 -3.6484 -3.6472 -3.3216 -3.3188 -1.9033 -1.9002 -1.6600 -1.6556 -1.6473 -1.6440 8.1784 8.1809 8.6126 8.6152 8.9526 8.9804 k = 0.5000-0.1255 0.5236 ( 3246 PWs) bands (ev): -24.5177 -24.5177 -20.3861 -20.3769 -20.1816 -20.1715 -20.1647 -20.1645 -8.6012 -8.6004 -7.5659 -7.5546 -6.3520 -6.3405 -6.2586 -6.2558 -4.3690 -4.3687 -4.0345 -4.0330 -3.8455 -3.8422 -3.6593 -3.6580 -3.2982 -3.2955 -1.8990 -1.8955 -1.6694 -1.6644 -1.6565 -1.6530 8.1922 8.1951 8.6378 8.6406 8.9276 8.9560 k = 0.5000-0.1130 0.5325 ( 3238 PWs) bands (ev): -24.5177 -24.5177 -20.3863 -20.3766 -20.1819 -20.1713 -20.1647 -20.1645 -8.6007 -8.5999 -7.5624 -7.5504 -6.3620 -6.3498 -6.2591 -6.2561 -4.3765 -4.3761 -4.0134 -4.0117 -3.8520 -3.8487 -3.6711 -3.6696 -3.2761 -3.2734 -1.8945 -1.8904 -1.6788 -1.6732 -1.6658 -1.6621 8.2062 8.2097 8.6643 8.6674 8.9030 8.9322 k = 0.5000-0.1004 0.5414 ( 3244 PWs) bands (ev): -24.5177 -24.5177 -20.3865 -20.3763 -20.1822 -20.1710 -20.1648 -20.1645 -8.6002 -8.5994 -7.5590 -7.5463 -6.3716 -6.3588 -6.2595 -6.2565 -4.3835 -4.3832 -3.9919 -3.9900 -3.8576 -3.8544 -3.6838 -3.6821 -3.2555 -3.2529 -1.8898 -1.8852 -1.6880 -1.6817 -1.6748 -1.6711 8.2203 8.2244 8.6920 8.6953 8.8793 8.9092 k = 0.5000-0.0879 0.5502 ( 3244 PWs) bands (ev): -24.5177 -24.5177 -20.3866 -20.3760 -20.1825 -20.1708 -20.1649 -20.1645 -8.5997 -8.5989 -7.5558 -7.5425 -6.3804 -6.3671 -6.2598 -6.2568 -4.3900 -4.3897 -3.9702 -3.9680 -3.8624 -3.8593 -3.6974 -3.6955 -3.2367 -3.2341 -1.8851 -1.8798 -1.6970 -1.6897 -1.6836 -1.6799 8.2342 8.2390 8.7206 8.7241 8.8567 8.8873 k = 0.5000-0.0753 0.5591 ( 3236 PWs) bands (ev): -24.5177 -24.5177 -20.3867 -20.3758 -20.1827 -20.1706 -20.1650 -20.1646 -8.5993 -8.5984 -7.5528 -7.5390 -6.3885 -6.3747 -6.2601 -6.2571 -4.3958 -4.3955 -3.9485 -3.9459 -3.8665 -3.8633 -3.7120 -3.7097 -3.2199 -3.2173 -1.8804 -1.8745 -1.7055 -1.6970 -1.6917 -1.6883 8.2474 8.2530 8.7498 8.7535 8.8357 8.8671 k = 0.5000-0.0628 0.5680 ( 3244 PWs) bands (ev): -24.5177 -24.5177 -20.3868 -20.3756 -20.1829 -20.1705 -20.1650 -20.1646 -8.5989 -8.5980 -7.5502 -7.5359 -6.3955 -6.3814 -6.2604 -6.2573 -4.4009 -4.4006 -3.9269 -3.9239 -3.8698 -3.8667 -3.7275 -3.7247 -3.2052 -3.2027 -1.8759 -1.8692 -1.7135 -1.7036 -1.6990 -1.6961 8.2597 8.2661 8.7791 8.7831 8.8167 8.8488 k = 0.5000-0.0502 0.5769 ( 3246 PWs) bands (ev): -24.5177 -24.5177 -20.3869 -20.3754 -20.1831 -20.1703 -20.1651 -20.1646 -8.5986 -8.5977 -7.5480 -7.5333 -6.4015 -6.3870 -6.2606 -6.2575 -4.4052 -4.4049 -3.9057 -3.9020 -3.8725 -3.8694 -3.7438 -3.7403 -3.1930 -3.1905 -1.8718 -1.8643 -1.7206 -1.7092 -1.7053 -1.7031 8.2706 8.2778 8.7989 8.8093 8.8123 8.8330 k = 0.5000-0.0377 0.5857 ( 3244 PWs) bands (ev): -24.5177 -24.5177 -20.3870 -20.3753 -20.1832 -20.1702 -20.1651 -20.1646 -8.5984 -8.5974 -7.5462 -7.5312 -6.4063 -6.3915 -6.2608 -6.2576 -4.4086 -4.4083 -3.8853 -3.8803 -3.8745 -3.8715 -3.7610 -3.7563 -3.1833 -3.1808 -1.8683 -1.8600 -1.7267 -1.7136 -1.7104 -1.7090 8.2798 8.2876 8.7860 8.8200 8.8361 8.8402 k = 0.5000-0.0251 0.5946 ( 3248 PWs) bands (ev): -24.5177 -24.5177 -20.3870 -20.3752 -20.1833 -20.1702 -20.1652 -20.1646 -8.5982 -8.5973 -7.5448 -7.5296 -6.4098 -6.3947 -6.2610 -6.2578 -4.4111 -4.4108 -3.8760 -3.8730 -3.8661 -3.8592 -3.7790 -3.7722 -3.1762 -3.1738 -1.8656 -1.8566 -1.7314 -1.7167 -1.7142 -1.7135 8.2866 8.2950 8.7758 8.8104 8.8605 8.8648 k = 0.5000-0.0126 0.6035 ( 3248 PWs) bands (ev): -24.5177 -24.5177 -20.3870 -20.3751 -20.1834 -20.1701 -20.1652 -20.1646 -8.5981 -8.5971 -7.5440 -7.5287 -6.4119 -6.3967 -6.2610 -6.2578 -4.4126 -4.4123 -3.8769 -3.8738 -3.8502 -3.8387 -3.7975 -3.7862 -3.1720 -3.1695 -1.8638 -1.8544 -1.7344 -1.7184 -1.7166 -1.7165 8.2909 8.2997 8.7695 8.8044 8.8786 8.8831 k = 0.5000 0.0000 0.6124 ( 3248 PWs) bands (ev): -24.5177 -24.5177 -20.3870 -20.3751 -20.1834 -20.1701 -20.1652 -20.1646 -8.5981 -8.5971 -7.5438 -7.5284 -6.4126 -6.3974 -6.2611 -6.2579 -4.4131 -4.4128 -3.8772 -3.8741 -3.8430 -3.8232 -3.8124 -3.7928 -3.1705 -3.1681 -1.8632 -1.8537 -1.7355 -1.7188 -1.7178 -1.7172 8.2924 8.3013 8.7673 8.8024 8.8856 8.8902 k = 0.5000 0.0000 0.6124 ( 3248 PWs) bands (ev): -24.5177 -24.5177 -20.3870 -20.3751 -20.1834 -20.1701 -20.1652 -20.1646 -8.5981 -8.5971 -7.5438 -7.5284 -6.4126 -6.3974 -6.2611 -6.2579 -4.4131 -4.4128 -3.8772 -3.8741 -3.8430 -3.8232 -3.8124 -3.7928 -3.1705 -3.1681 -1.8632 -1.8537 -1.7355 -1.7188 -1.7178 -1.7172 8.2924 8.3013 8.7673 8.8024 8.8856 8.8902 k = 0.4922 0.0135 0.6124 ( 3248 PWs) bands (ev): -24.5177 -24.5177 -20.3870 -20.3751 -20.1834 -20.1701 -20.1652 -20.1646 -8.5990 -8.5980 -7.5430 -7.5277 -6.4123 -6.3972 -6.2615 -6.2583 -4.4128 -4.4125 -3.8803 -3.8779 -3.8448 -3.8326 -3.7993 -3.7866 -3.1713 -3.1689 -1.8638 -1.8542 -1.7403 -1.7284 -1.7111 -1.7064 8.2912 8.3000 8.7655 8.7993 8.8849 8.8883 k = 0.4844 0.0271 0.6124 ( 3253 PWs) bands (ev): -24.5178 -24.5178 -20.3868 -20.3749 -20.1834 -20.1700 -20.1653 -20.1644 -8.6016 -8.6006 -7.5409 -7.5256 -6.4116 -6.3965 -6.2628 -6.2594 -4.4118 -4.4115 -3.8872 -3.8855 -3.8516 -3.8452 -3.7785 -3.7708 -3.1737 -3.1712 -1.8652 -1.8558 -1.7493 -1.7387 -1.6975 -1.6924 8.2879 8.2965 8.7589 8.7889 8.8854 8.8863 k = 0.4766 0.0406 0.6124 ( 3244 PWs) bands (ev): -24.5179 -24.5179 -20.3865 -20.3747 -20.1833 -20.1700 -20.1654 -20.1642 -8.6056 -8.6046 -7.5377 -7.5225 -6.4103 -6.3954 -6.2650 -6.2613 -4.4103 -4.4100 -3.8955 -3.8942 -3.8608 -3.8573 -3.7559 -3.7504 -3.1775 -3.1751 -1.8672 -1.8578 -1.7588 -1.7488 -1.6814 -1.6765 8.2831 8.2913 8.7470 8.7719 8.8857 8.8911 k = 0.4688 0.0541 0.6124 ( 3236 PWs) bands (ev): -24.5180 -24.5180 -20.3862 -20.3745 -20.1833 -20.1699 -20.1655 -20.1640 -8.6108 -8.6098 -7.5335 -7.5185 -6.4085 -6.3937 -6.2679 -6.2640 -4.4083 -4.4080 -3.9043 -3.9031 -3.8707 -3.8687 -3.7326 -3.7282 -3.1828 -3.1804 -1.8694 -1.8600 -1.7683 -1.7586 -1.6638 -1.6594 8.2770 8.2849 8.7303 8.7508 8.8897 8.8994 k = 0.4609 0.0677 0.6124 ( 3236 PWs) bands (ev): -24.5182 -24.5181 -20.3858 -20.3742 -20.1832 -20.1698 -20.1656 -20.1638 -8.6167 -8.6157 -7.5287 -7.5139 -6.4061 -6.3915 -6.2716 -6.2673 -4.4060 -4.4057 -3.9133 -3.9120 -3.8803 -3.8791 -3.7091 -3.7054 -3.1895 -3.1871 -1.8716 -1.8622 -1.7776 -1.7681 -1.6456 -1.6416 8.2702 8.2776 8.7106 8.7276 8.8969 8.9098 k = 0.4531 0.0812 0.6124 ( 3232 PWs) bands (ev): -24.5183 -24.5183 -20.3854 -20.3739 -20.1831 -20.1697 -20.1656 -20.1636 -8.6232 -8.6222 -7.5233 -7.5088 -6.4031 -6.3888 -6.2760 -6.2713 -4.4035 -4.4031 -3.9221 -3.9206 -3.8895 -3.8887 -3.6857 -3.6824 -3.1975 -3.1950 -1.8736 -1.8643 -1.7866 -1.7772 -1.6273 -1.6237 8.2629 8.2699 8.6894 8.7039 8.9064 8.9214 k = 0.4453 0.0947 0.6124 ( 3234 PWs) bands (ev): -24.5185 -24.5185 -20.3849 -20.3736 -20.1831 -20.1696 -20.1656 -20.1634 -8.6300 -8.6289 -7.5178 -7.5035 -6.3996 -6.3855 -6.2810 -6.2758 -4.4008 -4.4003 -3.9305 -3.9288 -3.8980 -3.8974 -3.6626 -3.6597 -3.2065 -3.2039 -1.8753 -1.8660 -1.7952 -1.7860 -1.6094 -1.6061 8.2554 8.2619 8.6681 8.6806 8.9172 8.9338 k = 0.4375 0.1083 0.6124 ( 3236 PWs) bands (ev): -24.5187 -24.5187 -20.3845 -20.3733 -20.1830 -20.1695 -20.1656 -20.1632 -8.6367 -8.6356 -7.5122 -7.4982 -6.3954 -6.3817 -6.2865 -6.2809 -4.3981 -4.3975 -3.9385 -3.9366 -3.9058 -3.9052 -3.6402 -3.6375 -3.2163 -3.2138 -1.8766 -1.8674 -1.8034 -1.7943 -1.5922 -1.5892 8.2480 8.2541 8.6474 8.6586 8.9288 8.9465 k = 0.4297 0.1218 0.6124 ( 3240 PWs) bands (ev): -24.5188 -24.5188 -20.3841 -20.3730 -20.1829 -20.1694 -20.1655 -20.1630 -8.6432 -8.6421 -7.5068 -7.4931 -6.3908 -6.3775 -6.2925 -6.2864 -4.3954 -4.3948 -3.9458 -3.9437 -3.9127 -3.9121 -3.6187 -3.6162 -3.2269 -3.2243 -1.8774 -1.8683 -1.8110 -1.8021 -1.5762 -1.5735 8.2409 8.2466 8.6280 8.6382 8.9406 8.9590 k = 0.4219 0.1353 0.6124 ( 3242 PWs) bands (ev): -24.5190 -24.5190 -20.3837 -20.3727 -20.1829 -20.1693 -20.1654 -20.1629 -8.6493 -8.6482 -7.5017 -7.4883 -6.3856 -6.3728 -6.2989 -6.2923 -4.3928 -4.3922 -3.9524 -3.9501 -3.9187 -3.9180 -3.5983 -3.5960 -3.2377 -3.2351 -1.8777 -1.8689 -1.8180 -1.8095 -1.5617 -1.5591 8.2344 8.2397 8.6105 8.6199 8.9520 8.9709 k = 0.4141 0.1488 0.6124 ( 3241 PWs) bands (ev): -24.5192 -24.5191 -20.3833 -20.3725 -20.1828 -20.1693 -20.1654 -20.1628 -8.6547 -8.6536 -7.4972 -7.4840 -6.3800 -6.3677 -6.3056 -6.2985 -4.3905 -4.3898 -3.9582 -3.9557 -3.9239 -3.9231 -3.5794 -3.5773 -3.2485 -3.2458 -1.8775 -1.8691 -1.8242 -1.8162 -1.5489 -1.5465 8.2285 8.2335 8.5952 8.6039 8.9626 8.9817 k = 0.4062 0.1624 0.6124 ( 3238 PWs) bands (ev): -24.5193 -24.5193 -20.3830 -20.3723 -20.1828 -20.1692 -20.1653 -20.1627 -8.6593 -8.6582 -7.4933 -7.4803 -6.3741 -6.3624 -6.3125 -6.3048 -4.3884 -4.3877 -3.9631 -3.9604 -3.9281 -3.9273 -3.5626 -3.5607 -3.2587 -3.2560 -1.8769 -1.8691 -1.8296 -1.8223 -1.5381 -1.5358 8.2235 8.2282 8.5823 8.5906 8.9718 8.9908 k = 0.3984 0.1759 0.6124 ( 3236 PWs) bands (ev): -24.5194 -24.5194 -20.3827 -20.3721 -20.1828 -20.1692 -20.1652 -20.1626 -8.6631 -8.6620 -7.4901 -7.4773 -6.3679 -6.3569 -6.3193 -6.3112 -4.3867 -4.3859 -3.9670 -3.9642 -3.9314 -3.9305 -3.5484 -3.5466 -3.2677 -3.2650 -1.8759 -1.8690 -1.8338 -1.8276 -1.5295 -1.5273 8.2195 8.2240 8.5721 8.5800 8.9793 8.9978 k = 0.3906 0.1894 0.6124 ( 3236 PWs) bands (ev): -24.5194 -24.5194 -20.3825 -20.3720 -20.1828 -20.1692 -20.1651 -20.1625 -8.6658 -8.6647 -7.4878 -7.4751 -6.3618 -6.3517 -6.3257 -6.3173 -4.3855 -4.3847 -3.9699 -3.9669 -3.9337 -3.9328 -3.5375 -3.5359 -3.2750 -3.2722 -1.8746 -1.8690 -1.8367 -1.8321 -1.5232 -1.5211 8.2165 8.2209 8.5647 8.5724 8.9847 9.0025 k = 0.3828 0.2030 0.6124 ( 3232 PWs) bands (ev): -24.5195 -24.5195 -20.3824 -20.3719 -20.1827 -20.1692 -20.1650 -20.1625 -8.6675 -8.6664 -7.4864 -7.4738 -6.3563 -6.3478 -6.3306 -6.3225 -4.3847 -4.3839 -3.9716 -3.9686 -3.9351 -3.9342 -3.5305 -3.5291 -3.2797 -3.2769 -1.8735 -1.8692 -1.8379 -1.8354 -1.5194 -1.5173 8.2147 8.2190 8.5603 8.5678 8.9880 9.0052 k = 0.3750 0.2165 0.6124 ( 3238 PWs) bands (ev): -24.5195 -24.5195 -20.3824 -20.3719 -20.1827 -20.1692 -20.1650 -20.1625 -8.6681 -8.6669 -7.4859 -7.4733 -6.3535 -6.3466 -6.3324 -6.3248 -4.3845 -4.3836 -3.9722 -3.9691 -3.9356 -3.9347 -3.5281 -3.5268 -3.2813 -3.2785 -1.8729 -1.8694 -1.8375 -1.8374 -1.5182 -1.5160 8.2141 8.2183 8.5588 8.5662 8.9890 9.0060 k = 0.3750 0.2165 0.6124 ( 3238 PWs) bands (ev): -24.5195 -24.5195 -20.3824 -20.3719 -20.1827 -20.1692 -20.1650 -20.1625 -8.6681 -8.6669 -7.4859 -7.4733 -6.3535 -6.3466 -6.3324 -6.3248 -4.3845 -4.3836 -3.9722 -3.9691 -3.9356 -3.9347 -3.5281 -3.5268 -3.2813 -3.2785 -1.8729 -1.8694 -1.8375 -1.8374 -1.5182 -1.5160 8.2141 8.2183 8.5588 8.5662 8.9890 9.0060 k = 0.3672 0.2120 0.5996 ( 3228 PWs) bands (ev): -24.5200 -24.5199 -20.3814 -20.3706 -20.1829 -20.1687 -20.1650 -20.1622 -8.6834 -8.6822 -7.4674 -7.4544 -6.3637 -6.3575 -6.3414 -6.3327 -4.3885 -4.3876 -3.9880 -3.9850 -3.9071 -3.9061 -3.5293 -3.5278 -3.2616 -3.2589 -1.8683 -1.8629 -1.8543 -1.8525 -1.5104 -1.5082 8.2200 8.2248 8.5408 8.5503 8.9835 8.9868 k = 0.3594 0.2075 0.5869 ( 3228 PWs) bands (ev): -24.5205 -24.5205 -20.3802 -20.3691 -20.1830 -20.1682 -20.1649 -20.1618 -8.7008 -8.6995 -7.4476 -7.4341 -6.3744 -6.3689 -6.3505 -6.3406 -4.3914 -4.3905 -4.0034 -4.0005 -3.8777 -3.8766 -3.5321 -3.5305 -3.2423 -3.2397 -1.8775 -1.8746 -1.8514 -1.8506 -1.5023 -1.5000 8.2218 8.2273 8.5182 8.5294 8.9420 8.9473 k = 0.3516 0.2030 0.5741 ( 3226 PWs) bands (ev): -24.5211 -24.5211 -20.3788 -20.3674 -20.1830 -20.1678 -20.1647 -20.1615 -8.7202 -8.7188 -7.4264 -7.4126 -6.3858 -6.3809 -6.3596 -6.3486 -4.3929 -4.3920 -4.0183 -4.0154 -3.8477 -3.8464 -3.5366 -3.5348 -3.2235 -3.2210 -1.8915 -1.8894 -1.8428 -1.8410 -1.4940 -1.4917 8.2173 8.2232 8.4935 8.5056 8.8930 8.8990 k = 0.3438 0.1985 0.5613 ( 3234 PWs) bands (ev): -24.5219 -24.5218 -20.3771 -20.3655 -20.1830 -20.1674 -20.1645 -20.1611 -8.7416 -8.7401 -7.4041 -7.3900 -6.3977 -6.3934 -6.3687 -6.3567 -4.3928 -4.3920 -4.0325 -4.0297 -3.8172 -3.8156 -3.5429 -3.5409 -3.2052 -3.2027 -1.9040 -1.9022 -1.8327 -1.8306 -1.4856 -1.4832 8.2036 8.2094 8.4697 8.4818 8.8457 8.8507 k = 0.3359 0.1940 0.5486 ( 3236 PWs) bands (ev): -24.5227 -24.5227 -20.3751 -20.3634 -20.1829 -20.1670 -20.1643 -20.1607 -8.7649 -8.7633 -7.3809 -7.3665 -6.4101 -6.4063 -6.3778 -6.3650 -4.3911 -4.3903 -4.0461 -4.0433 -3.7864 -3.7844 -3.5510 -3.5485 -3.1874 -3.1850 -1.9144 -1.9127 -1.8217 -1.8194 -1.4769 -1.4745 8.1773 8.1826 8.4508 8.4616 8.8017 8.8052 k = 0.3281 0.1894 0.5358 ( 3236 PWs) bands (ev): -24.5236 -24.5236 -20.3729 -20.3610 -20.1828 -20.1666 -20.1639 -20.1603 -8.7900 -8.7884 -7.3570 -7.3424 -6.4231 -6.4197 -6.3869 -6.3735 -4.3876 -4.3868 -4.0590 -4.0564 -3.7555 -3.7529 -3.5607 -3.5576 -3.1701 -3.1678 -1.9222 -1.9206 -1.8100 -1.8075 -1.4681 -1.4657 8.1369 8.1412 8.4387 8.4475 8.7614 8.7631 k = 0.3203 0.1849 0.5231 ( 3232 PWs) bands (ev): -24.5246 -24.5246 -20.3704 -20.3584 -20.1825 -20.1662 -20.1636 -20.1599 -8.8169 -8.8153 -7.3326 -7.3178 -6.4365 -6.4334 -6.3961 -6.3822 -4.3820 -4.3812 -4.0713 -4.0688 -3.7250 -3.7213 -3.5719 -3.5677 -3.1534 -3.1512 -1.9273 -1.9257 -1.7975 -1.7950 -1.4592 -1.4568 8.0832 8.0864 8.4330 8.4397 8.7244 8.7246 k = 0.3125 0.1804 0.5103 ( 3232 PWs) bands (ev): -24.5257 -24.5257 -20.3676 -20.3556 -20.1822 -20.1659 -20.1631 -20.1594 -8.8455 -8.8438 -7.3079 -7.2930 -6.4503 -6.4475 -6.4055 -6.3911 -4.3742 -4.3735 -4.0830 -4.0805 -3.6958 -3.6900 -3.5841 -3.5780 -3.1372 -3.1351 -1.9298 -1.9282 -1.7843 -1.7817 -1.4502 -1.4477 8.0186 8.0210 8.4319 8.4367 8.6889 8.6910 k = 0.3047 0.1759 0.4976 ( 3234 PWs) bands (ev): -24.5270 -24.5270 -20.3645 -20.3524 -20.1819 -20.1655 -20.1626 -20.1589 -8.8757 -8.8739 -7.2831 -7.2681 -6.4644 -6.4619 -6.4150 -6.4004 -4.3642 -4.3636 -4.0941 -4.0917 -3.6700 -3.6603 -3.5961 -3.5860 -3.1216 -3.1195 -1.9295 -1.9279 -1.7705 -1.7678 -1.4412 -1.4387 7.9458 7.9477 8.4336 8.4367 8.6562 8.6599 k = 0.2969 0.1714 0.4848 ( 3224 PWs) bands (ev): -24.5283 -24.5283 -20.3610 -20.3490 -20.1814 -20.1652 -20.1621 -20.1585 -8.9072 -8.9055 -7.2585 -7.2435 -6.4789 -6.4766 -6.4247 -6.4099 -4.3519 -4.3513 -4.1044 -4.1021 -3.6539 -3.6390 -3.6007 -3.5854 -3.1065 -3.1046 -1.9264 -1.9249 -1.7560 -1.7532 -1.4321 -1.4296 7.8672 7.8687 8.4367 8.4384 8.6258 8.6310 k = 0.2891 0.1669 0.4720 ( 3228 PWs) bands (ev): -24.5298 -24.5298 -20.3572 -20.3453 -20.1809 -20.1648 -20.1615 -20.1580 -8.9401 -8.9384 -7.2342 -7.2193 -6.4936 -6.4915 -6.4348 -6.4199 -4.3371 -4.3365 -4.1142 -4.1120 -3.6540 -3.6418 -3.5822 -3.5696 -3.0921 -3.0902 -1.9208 -1.9193 -1.7408 -1.7381 -1.4230 -1.4205 7.7843 7.7857 8.4403 8.4409 8.5976 8.6040 k = 0.2812 0.1624 0.4593 ( 3230 PWs) bands (ev): -24.5314 -24.5314 -20.3531 -20.3412 -20.1804 -20.1644 -20.1609 -20.1575 -8.9742 -8.9725 -7.2104 -7.1956 -6.5086 -6.5066 -6.4452 -6.4304 -4.3198 -4.3194 -4.1233 -4.1212 -3.6645 -3.6558 -3.5531 -3.5441 -3.0782 -3.0764 -1.9127 -1.9112 -1.7251 -1.7223 -1.4139 -1.4114 7.6985 7.6998 8.4434 8.4437 8.5711 8.5785 k = 0.2734 0.1579 0.4465 ( 3242 PWs) bands (ev): -24.5331 -24.5330 -20.3487 -20.3369 -20.1797 -20.1640 -20.1603 -20.1570 -9.0094 -9.0077 -7.1872 -7.1726 -6.5237 -6.5218 -6.4561 -6.4413 -4.3002 -4.2999 -4.1318 -4.1298 -3.6788 -3.6721 -3.5223 -3.5152 -3.0649 -3.0632 -1.9023 -1.9008 -1.7088 -1.7060 -1.4048 -1.4023 7.6108 7.6120 8.4456 8.4465 8.5462 8.5543 k = 0.2656 0.1534 0.4338 ( 3234 PWs) bands (ev): -24.5349 -24.5348 -20.3439 -20.3323 -20.1791 -20.1636 -20.1597 -20.1565 -9.0456 -9.0438 -7.1649 -7.1505 -6.5390 -6.5372 -6.4674 -6.4528 -4.2784 -4.2781 -4.1397 -4.1378 -3.6945 -3.6887 -3.4911 -3.4851 -3.0522 -3.0506 -1.8896 -1.8881 -1.6920 -1.6891 -1.3958 -1.3933 7.5219 7.5230 8.4472 8.4484 8.5230 8.5314 k = 0.2578 0.1488 0.4210 ( 3238 PWs) bands (ev): -24.5368 -24.5367 -20.3388 -20.3273 -20.1784 -20.1632 -20.1591 -20.1559 -9.0825 -9.0808 -7.1435 -7.1293 -6.5543 -6.5526 -6.4793 -6.4649 -4.2545 -4.2543 -4.1471 -4.1452 -3.7102 -3.7051 -3.4600 -3.4547 -3.0400 -3.0385 -1.8748 -1.8734 -1.6746 -1.6718 -1.3868 -1.3844 7.4323 7.4334 8.4479 8.4487 8.5017 8.5095 k = 0.2500 0.1443 0.4082 ( 3250 PWs) bands (ev): -24.5388 -24.5388 -20.3334 -20.3221 -20.1776 -20.1628 -20.1584 -20.1554 -9.1202 -9.1186 -7.1230 -7.1091 -6.5697 -6.5681 -6.4917 -6.4777 -4.2289 -4.2288 -4.1538 -4.1520 -3.7251 -3.7204 -3.4291 -3.4243 -3.0284 -3.0270 -1.8582 -1.8568 -1.6569 -1.6541 -1.3780 -1.3755 7.3426 7.3436 8.4463 8.4478 8.4830 8.4885 k = 0.2422 0.1398 0.3955 ( 3242 PWs) bands (ev): -24.5409 -24.5409 -20.3277 -20.3166 -20.1768 -20.1623 -20.1578 -20.1549 -9.1584 -9.1568 -7.1036 -7.0900 -6.5851 -6.5836 -6.5046 -6.4910 -4.2022 -4.2022 -4.1600 -4.1582 -3.7385 -3.7340 -3.3987 -3.3942 -3.0174 -3.0161 -1.8398 -1.8385 -1.6387 -1.6360 -1.3692 -1.3668 7.2530 7.2540 8.4389 8.4464 8.4687 8.4694 k = 0.2344 0.1353 0.3827 ( 3250 PWs) bands (ev): -24.5431 -24.5431 -20.3217 -20.3108 -20.1760 -20.1619 -20.1571 -20.1544 -9.1971 -9.1956 -7.0852 -7.0720 -6.6005 -6.5990 -6.5182 -6.5050 -4.1753 -4.1751 -4.1656 -4.1639 -3.7493 -3.7450 -3.3687 -3.3645 -3.0069 -3.0057 -1.8199 -1.8187 -1.6203 -1.6175 -1.3605 -1.3582 7.1640 7.1650 8.4256 8.4428 8.4509 8.4616 k = 0.2266 0.1308 0.3700 ( 3250 PWs) bands (ev): -24.5453 -24.5453 -20.3154 -20.3047 -20.1751 -20.1614 -20.1564 -20.1538 -9.2361 -9.2347 -7.0679 -7.0551 -6.6158 -6.6143 -6.5323 -6.5196 -4.1707 -4.1692 -4.1489 -4.1486 -3.7566 -3.7524 -3.3393 -3.3353 -2.9969 -2.9958 -1.7987 -1.7975 -1.6015 -1.5987 -1.3520 -1.3497 7.0758 7.0767 8.4092 8.4292 8.4430 8.4567 k = 0.2188 0.1263 0.3572 ( 3246 PWs) bands (ev): -24.5477 -24.5477 -20.3089 -20.2984 -20.1743 -20.1609 -20.1558 -20.1533 -9.2753 -9.2740 -7.0517 -7.0393 -6.6309 -6.6296 -6.5470 -6.5348 -4.1753 -4.1738 -4.1245 -4.1242 -3.7590 -3.7549 -3.3105 -3.3066 -2.9875 -2.9864 -1.7762 -1.7750 -1.5825 -1.5798 -1.3436 -1.3414 6.9887 6.9895 8.3923 8.4120 8.4385 8.4523 k = 0.2109 0.1218 0.3445 ( 3246 PWs) bands (ev): -24.5501 -24.5501 -20.3021 -20.2919 -20.1734 -20.1605 -20.1551 -20.1528 -9.3146 -9.3134 -7.0365 -7.0246 -6.6460 -6.6446 -6.5622 -6.5505 -4.1794 -4.1780 -4.1036 -4.1032 -3.7550 -3.7510 -3.2823 -3.2786 -2.9785 -2.9776 -1.7527 -1.7516 -1.5633 -1.5607 -1.3354 -1.3332 6.9028 6.9036 8.3755 8.3951 8.4334 8.4475 k = 0.2031 0.1173 0.3317 ( 3246 PWs) bands (ev): -24.5526 -24.5526 -20.2951 -20.2851 -20.1725 -20.1600 -20.1544 -20.1523 -9.3539 -9.3527 -7.0224 -7.0110 -6.6608 -6.6595 -6.5779 -6.5667 -4.1831 -4.1817 -4.0875 -4.0871 -3.7435 -3.7396 -3.2549 -3.2512 -2.9701 -2.9692 -1.7282 -1.7272 -1.5441 -1.5414 -1.3274 -1.3252 6.8184 6.8191 8.3591 8.3788 8.4275 8.4422 k = 0.1953 0.1128 0.3189 ( 3246 PWs) bands (ev): -24.5551 -24.5551 -20.2879 -20.2782 -20.1715 -20.1596 -20.1538 -20.1518 -9.3929 -9.3919 -7.0093 -6.9983 -6.6754 -6.6741 -6.5939 -6.5833 -4.1863 -4.1850 -4.0770 -4.0766 -3.7239 -3.7202 -3.2282 -3.2246 -2.9621 -2.9612 -1.7030 -1.7020 -1.5247 -1.5222 -1.3196 -1.3175 6.7356 6.7363 8.3434 8.3632 8.4209 8.4362 k = 0.1875 0.1083 0.3062 ( 3256 PWs) bands (ev): -24.5577 -24.5577 -20.2805 -20.2712 -20.1706 -20.1591 -20.1531 -20.1513 -9.4317 -9.4307 -6.9971 -6.9866 -6.6897 -6.6885 -6.6103 -6.6002 -4.1891 -4.1879 -4.0719 -4.0717 -3.6964 -3.6930 -3.2022 -3.1988 -2.9546 -2.9538 -1.6773 -1.6763 -1.5055 -1.5030 -1.3120 -1.3099 6.6546 6.6552 8.3282 8.3483 8.4135 8.4295 k = 0.1797 0.1037 0.2934 ( 3244 PWs) bands (ev): -24.5603 -24.5603 -20.2730 -20.2640 -20.1697 -20.1586 -20.1524 -20.1508 -9.4701 -9.4692 -6.9858 -6.9758 -6.7038 -6.7025 -6.6269 -6.6174 -4.1915 -4.1904 -4.0714 -4.0714 -3.6622 -3.6590 -3.1771 -3.1738 -2.9475 -2.9467 -1.6510 -1.6500 -1.4862 -1.4838 -1.3046 -1.3026 6.5756 6.5761 8.3137 8.3340 8.4055 8.4223 k = 0.1719 0.0992 0.2807 ( 3252 PWs) bands (ev): -24.5629 -24.5629 -20.2655 -20.2567 -20.1687 -20.1582 -20.1518 -20.1503 -9.5079 -9.5071 -6.9754 -6.9659 -6.7175 -6.7162 -6.6437 -6.6347 -4.1936 -4.1926 -4.0746 -4.0745 -3.6228 -3.6198 -3.1529 -3.1496 -2.9408 -2.9401 -1.6243 -1.6234 -1.4672 -1.4649 -1.2974 -1.2955 6.4986 6.4991 8.2999 8.3203 8.3970 8.4145 k = 0.1641 0.0947 0.2679 ( 3254 PWs) bands (ev): -24.5655 -24.5655 -20.2579 -20.2495 -20.1678 -20.1577 -20.1512 -20.1498 -9.5451 -9.5444 -6.9657 -6.9567 -6.7308 -6.7296 -6.6605 -6.6521 -4.1954 -4.1944 -4.0803 -4.0801 -3.5794 -3.5766 -3.1295 -3.1264 -2.9345 -2.9339 -1.5975 -1.5966 -1.4484 -1.4461 -1.2905 -1.2887 6.4239 6.4243 8.2867 8.3073 8.3879 8.4063 k = 0.1562 0.0902 0.2552 ( 3262 PWs) bands (ev): -24.5681 -24.5681 -20.2503 -20.2422 -20.1668 -20.1573 -20.1505 -20.1493 -9.5815 -9.5809 -6.9568 -6.9483 -6.7438 -6.7425 -6.6773 -6.6694 -4.1968 -4.1959 -4.0876 -4.0874 -3.5332 -3.5306 -3.1071 -3.1040 -2.9287 -2.9281 -1.5705 -1.5697 -1.4299 -1.4277 -1.2838 -1.2821 6.3515 6.3519 8.2742 8.2948 8.3785 8.3976 k = 0.1484 0.0857 0.2424 ( 3251 PWs) bands (ev): -24.5707 -24.5707 -20.2427 -20.2349 -20.1659 -20.1569 -20.1499 -20.1488 -9.6170 -9.6165 -6.9486 -6.9406 -6.7563 -6.7550 -6.6939 -6.6866 -4.1980 -4.1971 -4.0959 -4.0956 -3.4853 -3.4828 -3.0856 -3.0826 -2.9231 -2.9226 -1.5436 -1.5429 -1.4117 -1.4097 -1.2774 -1.2757 6.2816 6.2819 8.2624 8.2830 8.3688 8.3887 k = 0.1406 0.0812 0.2296 ( 3251 PWs) bands (ev): -24.5733 -24.5733 -20.2351 -20.2277 -20.1650 -20.1565 -20.1493 -20.1484 -9.6515 -9.6510 -6.9411 -6.9335 -6.7684 -6.7671 -6.7102 -6.7035 -4.1989 -4.1981 -4.1047 -4.1043 -3.4364 -3.4341 -3.0650 -3.0622 -2.9180 -2.9175 -1.5169 -1.5162 -1.3940 -1.3920 -1.2713 -1.2696 6.2143 6.2146 8.2511 8.2716 8.3588 8.3795 k = 0.1328 0.0767 0.2169 ( 3251 PWs) bands (ev): -24.5758 -24.5758 -20.2277 -20.2207 -20.1640 -20.1560 -20.1488 -20.1479 -9.6849 -9.6845 -6.9341 -6.9270 -6.7799 -6.7786 -6.7262 -6.7200 -4.1996 -4.1989 -4.1137 -4.1132 -3.3872 -3.3850 -3.0455 -3.0428 -2.9132 -2.9127 -1.4904 -1.4898 -1.3768 -1.3749 -1.2654 -1.2639 6.1497 6.1500 8.2405 8.2608 8.3488 8.3702 k = 0.1250 0.0722 0.2041 ( 3259 PWs) bands (ev): -24.5782 -24.5782 -20.2205 -20.2138 -20.1631 -20.1556 -20.1482 -20.1475 -9.7171 -9.7167 -6.9278 -6.9211 -6.7910 -6.7897 -6.7418 -6.7361 -4.2001 -4.1994 -4.1225 -4.1221 -3.3384 -3.3363 -3.0270 -3.0244 -2.9087 -2.9083 -1.4644 -1.4638 -1.3602 -1.3584 -1.2598 -1.2583 6.0880 6.0882 8.2305 8.2505 8.3386 8.3609 k = 0.1172 0.0677 0.1914 ( 3257 PWs) bands (ev): -24.5806 -24.5806 -20.2134 -20.2071 -20.1622 -20.1552 -20.1477 -20.1471 -9.7479 -9.7475 -6.9219 -6.9157 -6.8016 -6.8002 -6.7568 -6.7517 -4.2004 -4.1998 -4.1312 -4.1308 -3.2903 -3.2883 -3.0096 -3.0071 -2.9044 -2.9041 -1.4390 -1.4384 -1.3441 -1.3425 -1.2545 -1.2531 6.0292 6.0294 8.2210 8.2406 8.3285 8.3515 k = 0.1094 0.0631 0.1786 ( 3257 PWs) bands (ev): -24.5828 -24.5828 -20.2066 -20.2008 -20.1612 -20.1548 -20.1472 -20.1467 -9.7772 -9.7770 -6.9166 -6.9108 -6.8115 -6.8101 -6.7712 -6.7666 -4.2006 -4.2000 -4.1395 -4.1391 -3.2434 -3.2415 -2.9932 -2.9908 -2.9005 -2.9002 -1.4143 -1.4137 -1.3288 -1.3272 -1.2495 -1.2482 5.9735 5.9737 8.2121 8.2310 8.3186 8.3422 k = 0.1016 0.0586 0.1659 ( 3259 PWs) bands (ev): -24.5850 -24.5850 -20.2002 -20.1947 -20.1603 -20.1543 -20.1468 -20.1463 -9.8050 -9.8048 -6.9118 -6.9064 -6.8209 -6.8195 -6.7849 -6.7808 -4.2007 -4.2001 -4.1474 -4.1470 -3.1982 -3.1964 -2.9779 -2.9756 -2.8969 -2.8966 -1.3904 -1.3899 -1.3142 -1.3128 -1.2447 -1.2436 5.9210 5.9212 8.2037 8.2218 8.3087 8.3330 k = 0.0938 0.0541 0.1531 ( 3259 PWs) bands (ev): -24.5871 -24.5871 -20.1940 -20.1890 -20.1592 -20.1538 -20.1463 -20.1460 -9.8312 -9.8310 -6.9074 -6.9025 -6.8297 -6.8282 -6.7978 -6.7943 -4.2006 -4.2001 -4.1548 -4.1544 -3.1550 -3.1533 -2.9637 -2.9616 -2.8934 -2.8932 -1.3675 -1.3671 -1.3005 -1.2991 -1.2403 -1.2392 5.8718 5.8719 8.1957 8.2127 8.2992 8.3239 k = 0.0859 0.0496 0.1403 ( 3251 PWs) bands (ev): -24.5890 -24.5890 -20.1883 -20.1838 -20.1581 -20.1533 -20.1459 -20.1456 -9.8556 -9.8555 -6.9035 -6.8990 -6.8379 -6.8363 -6.8099 -6.8068 -4.2005 -4.2000 -4.1617 -4.1613 -3.1141 -3.1126 -2.9506 -2.9486 -2.8902 -2.8901 -1.3458 -1.3454 -1.2875 -1.2863 -1.2361 -1.2352 5.8261 5.8261 8.1881 8.2038 8.2899 8.3150 k = 0.0781 0.0451 0.1276 ( 3247 PWs) bands (ev): -24.5908 -24.5908 -20.1831 -20.1791 -20.1569 -20.1527 -20.1455 -20.1453 -9.8782 -9.8781 -6.9001 -6.8960 -6.8454 -6.8437 -6.8209 -6.8184 -4.2003 -4.1998 -4.1680 -4.1676 -3.0760 -3.0745 -2.9386 -2.9368 -2.8872 -2.8871 -1.3254 -1.3250 -1.2755 -1.2744 -1.2322 -1.2314 5.7838 5.7839 8.1808 8.1948 8.2809 8.3062 k = 0.0703 0.0406 0.1148 ( 3241 PWs) bands (ev): -24.5925 -24.5925 -20.1784 -20.1750 -20.1555 -20.1520 -20.1452 -20.1450 -9.8989 -9.8988 -6.8972 -6.8935 -6.8521 -6.8504 -6.8310 -6.8290 -4.2000 -4.1996 -4.1737 -4.1734 -3.0408 -3.0395 -2.9277 -2.9260 -2.8844 -2.8842 -1.3065 -1.3062 -1.2644 -1.2635 -1.2286 -1.2279 5.7452 5.7453 8.1737 8.1857 8.2722 8.2972 k = 0.0625 0.0361 0.1021 ( 3237 PWs) bands (ev): -24.5940 -24.5940 -20.1743 -20.1716 -20.1539 -20.1511 -20.1449 -20.1448 -9.9176 -9.9176 -6.8948 -6.8916 -6.8581 -6.8564 -6.8401 -6.8385 -4.1997 -4.1994 -4.1788 -4.1786 -3.0089 -3.0077 -2.9179 -2.9164 -2.8816 -2.8815 -1.2893 -1.2890 -1.2543 -1.2535 -1.2253 -1.2247 5.7104 5.7104 8.1667 8.1765 8.2639 8.2874 k = 0.0547 0.0316 0.0893 ( 3239 PWs) bands (ev): -24.5954 -24.5954 -20.1709 -20.1689 -20.1522 -20.1501 -20.1446 -20.1445 -9.9343 -9.9343 -6.8929 -6.8903 -6.8631 -6.8615 -6.8480 -6.8468 -4.1994 -4.1992 -4.1834 -4.1831 -2.9806 -2.9796 -2.9091 -2.9078 -2.8790 -2.8789 -1.2740 -1.2737 -1.2451 -1.2444 -1.2222 -1.2217 5.6794 5.6794 8.1597 8.1671 8.2560 8.2760 k = 0.0469 0.0271 0.0765 ( 3231 PWs) bands (ev): -24.5966 -24.5966 -20.1681 -20.1668 -20.1503 -20.1490 -20.1444 -20.1443 -9.9489 -9.9489 -6.8918 -6.8897 -6.8671 -6.8657 -6.8548 -6.8540 -4.1992 -4.1989 -4.1873 -4.1871 -2.9563 -2.9554 -2.9011 -2.9000 -2.8765 -2.8764 -1.2608 -1.2606 -1.2368 -1.2363 -1.2193 -1.2189 5.6523 5.6523 8.1526 8.1577 8.2485 8.2632 k = 0.0391 0.0226 0.0638 ( 3233 PWs) bands (ev): -24.5976 -24.5976 -20.1660 -20.1652 -20.1485 -20.1477 -20.1442 -20.1441 -9.9613 -9.9613 -6.8914 -6.8899 -6.8699 -6.8689 -6.8605 -6.8600 -4.1989 -4.1987 -4.1907 -4.1905 -2.9364 -2.9357 -2.8937 -2.8928 -2.8740 -2.8739 -1.2500 -1.2498 -1.2294 -1.2290 -1.2166 -1.2164 5.6292 5.6293 8.1455 8.1487 8.2415 8.2506 k = 0.0312 0.0180 0.0510 ( 3233 PWs) bands (ev): -24.5984 -24.5984 -20.1645 -20.1641 -20.1469 -20.1465 -20.1440 -20.1440 -9.9716 -9.9716 -6.8917 -6.8908 -6.8716 -6.8710 -6.8651 -6.8648 -4.1987 -4.1985 -4.1934 -4.1932 -2.9214 -2.9210 -2.8863 -2.8858 -2.8718 -2.8717 -1.2417 -1.2416 -1.2228 -1.2225 -1.2142 -1.2141 5.6103 5.6103 8.1387 8.1404 8.2352 8.2400 k = 0.0234 0.0135 0.0383 ( 3253 PWs) bands (ev): -24.5991 -24.5991 -20.1634 -20.1633 -20.1456 -20.1454 -20.1439 -20.1439 -9.9796 -9.9796 -6.8924 -6.8921 -6.8725 -6.8722 -6.8686 -6.8685 -4.1985 -4.1984 -4.1955 -4.1954 -2.9113 -2.9111 -2.8790 -2.8788 -2.8698 -2.8698 -1.2359 -1.2358 -1.2171 -1.2170 -1.2121 -1.2121 5.5954 5.5954 8.1326 8.1334 8.2298 8.2319 k = 0.0156 0.0090 0.0255 ( 3263 PWs) bands (ev): -24.5996 -24.5996 -20.1628 -20.1627 -20.1445 -20.1445 -20.1438 -20.1438 -9.9853 -9.9853 -6.8933 -6.8932 -6.8729 -6.8728 -6.8711 -6.8711 -4.1984 -4.1983 -4.1970 -4.1970 -2.9053 -2.9052 -2.8727 -2.8726 -2.8683 -2.8682 -1.2321 -1.2321 -1.2128 -1.2127 -1.2105 -1.2105 5.5848 5.5848 8.1278 8.1280 8.2257 8.2263 k = 0.0078 0.0045 0.0128 ( 3281 PWs) bands (ev): -24.5999 -24.5999 -20.1624 -20.1624 -20.1439 -20.1439 -20.1438 -20.1438 -9.9888 -9.9888 -6.8940 -6.8940 -6.8730 -6.8730 -6.8726 -6.8726 -4.1983 -4.1982 -4.1979 -4.1979 -2.9023 -2.9022 -2.8685 -2.8685 -2.8673 -2.8673 -1.2301 -1.2301 -1.2100 -1.2100 -1.2095 -1.2095 5.5784 5.5784 8.1247 8.1247 8.2231 8.2232 k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -24.6000 -24.6000 -20.1623 -20.1623 -20.1438 -20.1438 -20.1437 -20.1437 -9.9899 -9.9899 -6.8943 -6.8943 -6.8731 -6.8731 -6.8731 -6.8731 -4.1982 -4.1982 -4.1982 -4.1982 -2.9013 -2.9013 -2.8670 -2.8670 -2.8670 -2.8670 -1.2294 -1.2294 -1.2091 -1.2091 -1.2091 -1.2091 5.5763 5.5763 8.1236 8.1236 8.2222 8.2222 k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -24.6000 -24.6000 -20.1623 -20.1623 -20.1438 -20.1438 -20.1437 -20.1437 -9.9899 -9.9899 -6.8943 -6.8943 -6.8731 -6.8731 -6.8731 -6.8731 -4.1982 -4.1982 -4.1982 -4.1982 -2.9013 -2.9013 -2.8670 -2.8670 -2.8670 -2.8670 -1.2294 -1.2294 -1.2091 -1.2091 -1.2091 -1.2091 5.5763 5.5763 8.1236 8.1236 8.2222 8.2222 k = 0.0128 0.0074 0.0052 ( 3281 PWs) bands (ev): -24.5999 -24.5999 -20.1624 -20.1624 -20.1439 -20.1439 -20.1437 -20.1437 -9.9888 -9.9888 -6.8940 -6.8940 -6.8730 -6.8730 -6.8726 -6.8726 -4.1981 -4.1981 -4.1981 -4.1980 -2.9023 -2.9023 -2.8685 -2.8685 -2.8673 -2.8672 -1.2301 -1.2301 -1.2101 -1.2101 -1.2094 -1.2094 5.5784 5.5784 8.1247 8.1247 8.2231 8.2231 k = 0.0256 0.0148 0.0105 ( 3263 PWs) bands (ev): -24.5996 -24.5996 -20.1628 -20.1628 -20.1445 -20.1445 -20.1438 -20.1438 -9.9853 -9.9853 -6.8932 -6.8932 -6.8726 -6.8726 -6.8713 -6.8713 -4.1977 -4.1977 -4.1977 -4.1976 -2.9054 -2.9054 -2.8729 -2.8729 -2.8681 -2.8680 -1.2322 -1.2322 -1.2131 -1.2130 -1.2102 -1.2102 5.5849 5.5849 8.1280 8.1280 8.2261 8.2261 k = 0.0385 0.0222 0.0157 ( 3254 PWs) bands (ev): -24.5991 -24.5991 -20.1634 -20.1634 -20.1455 -20.1455 -20.1439 -20.1439 -9.9795 -9.9795 -6.8921 -6.8921 -6.8719 -6.8719 -6.8691 -6.8690 -4.1970 -4.1970 -4.1970 -4.1968 -2.9118 -2.9118 -2.8789 -2.8789 -2.8695 -2.8694 -1.2360 -1.2360 -1.2180 -1.2179 -1.2112 -1.2112 5.5956 5.5956 8.1329 8.1329 8.2311 8.2311 k = 0.0513 0.0296 0.0209 ( 3242 PWs) bands (ev): -24.5984 -24.5984 -20.1643 -20.1643 -20.1468 -20.1468 -20.1440 -20.1440 -9.9714 -9.9714 -6.8908 -6.8908 -6.8707 -6.8707 -6.8659 -6.8659 -4.1960 -4.1960 -4.1960 -4.1958 -2.9228 -2.9228 -2.8851 -2.8851 -2.8714 -2.8713 -1.2418 -1.2418 -1.2249 -1.2247 -1.2122 -1.2122 5.6106 5.6106 8.1391 8.1391 8.2383 8.2383 k = 0.0641 0.0370 0.0262 ( 3242 PWs) bands (ev): -24.5976 -24.5976 -20.1657 -20.1657 -20.1482 -20.1482 -20.1441 -20.1441 -9.9611 -9.9611 -6.8895 -6.8895 -6.8686 -6.8686 -6.8620 -6.8619 -4.1947 -4.1947 -4.1947 -4.1944 -2.9394 -2.9394 -2.8906 -2.8906 -2.8740 -2.8738 -1.2497 -1.2497 -1.2336 -1.2334 -1.2129 -1.2129 5.6297 5.6297 8.1456 8.1456 8.2481 8.2481 k = 0.0769 0.0444 0.0314 ( 3245 PWs) bands (ev): -24.5965 -24.5965 -20.1676 -20.1676 -20.1497 -20.1497 -20.1443 -20.1443 -9.9486 -9.9486 -6.8887 -6.8887 -6.8654 -6.8654 -6.8571 -6.8571 -4.1932 -4.1932 -4.1932 -4.1928 -2.9612 -2.9612 -2.8956 -2.8956 -2.8770 -2.8768 -1.2596 -1.2596 -1.2441 -1.2439 -1.2134 -1.2134 5.6530 5.6530 8.1515 8.1515 8.2609 8.2609 k = 0.0897 0.0518 0.0366 ( 3251 PWs) bands (ev): -24.5953 -24.5953 -20.1702 -20.1702 -20.1511 -20.1511 -20.1445 -20.1445 -9.9339 -9.9339 -6.8884 -6.8884 -6.8611 -6.8611 -6.8515 -6.8515 -4.1913 -4.1913 -4.1913 -4.1908 -2.9877 -2.9877 -2.9003 -2.9003 -2.8807 -2.8804 -1.2713 -1.2713 -1.2564 -1.2561 -1.2138 -1.2138 5.6803 5.6803 8.1562 8.1562 8.2767 8.2767 k = 0.1026 0.0592 0.0419 ( 3251 PWs) bands (ev): -24.5940 -24.5940 -20.1734 -20.1734 -20.1524 -20.1524 -20.1447 -20.1447 -9.9171 -9.9171 -6.8885 -6.8885 -6.8556 -6.8556 -6.8451 -6.8450 -4.1891 -4.1891 -4.1891 -4.1886 -3.0184 -3.0184 -2.9053 -2.9053 -2.8850 -2.8847 -1.2848 -1.2848 -1.2702 -1.2699 -1.2140 -1.2140 5.7115 5.7115 8.1592 8.1592 8.2953 8.2953 k = 0.1154 0.0666 0.0471 ( 3248 PWs) bands (ev): -24.5924 -24.5924 -20.1773 -20.1773 -20.1535 -20.1535 -20.1449 -20.1449 -9.8984 -9.8984 -6.8890 -6.8890 -6.8491 -6.8491 -6.8379 -6.8379 -4.1867 -4.1867 -4.1865 -4.1860 -3.0528 -3.0528 -2.9106 -2.9106 -2.8898 -2.8895 -1.3000 -1.3000 -1.2856 -1.2852 -1.2141 -1.2141 5.7466 5.7466 8.1606 8.1606 8.3159 8.3159 k = 0.1282 0.0740 0.0523 ( 3242 PWs) bands (ev): -24.5908 -24.5908 -20.1819 -20.1819 -20.1544 -20.1544 -20.1452 -20.1452 -9.8777 -9.8777 -6.8898 -6.8898 -6.8417 -6.8417 -6.8300 -6.8300 -4.1838 -4.1838 -4.1837 -4.1830 -3.0907 -3.0907 -2.9164 -2.9164 -2.8953 -2.8949 -1.3165 -1.3165 -1.3023 -1.3019 -1.2141 -1.2141 5.7853 5.7853 8.1604 8.1604 8.3377 8.3377 k = 0.1410 0.0814 0.0576 ( 3245 PWs) bands (ev): -24.5890 -24.5890 -20.1870 -20.1870 -20.1552 -20.1552 -20.1455 -20.1455 -9.8552 -9.8552 -6.8908 -6.8908 -6.8334 -6.8334 -6.8215 -6.8214 -4.1807 -4.1807 -4.1804 -4.1798 -3.1318 -3.1318 -2.9226 -2.9226 -2.9014 -2.9009 -1.3343 -1.3343 -1.3203 -1.3199 -1.2140 -1.2140 5.8277 5.8277 8.1589 8.1589 8.3602 8.3602 k = 0.1538 0.0888 0.0628 ( 3254 PWs) bands (ev): -24.5870 -24.5870 -20.1926 -20.1926 -20.1560 -20.1560 -20.1458 -20.1458 -9.8309 -9.8309 -6.8920 -6.8920 -6.8245 -6.8245 -6.8123 -6.8122 -4.1772 -4.1772 -4.1768 -4.1761 -3.1758 -3.1758 -2.9295 -2.9295 -2.9081 -2.9076 -1.3534 -1.3534 -1.3395 -1.3390 -1.2140 -1.2140 5.8736 5.8736 8.1563 8.1563 8.3833 8.3833 k = 0.1667 0.0962 0.0680 ( 3260 PWs) bands (ev): -24.5850 -24.5850 -20.1986 -20.1986 -20.1566 -20.1566 -20.1461 -20.1461 -9.8051 -9.8051 -6.8933 -6.8933 -6.8149 -6.8149 -6.8026 -6.8025 -4.1733 -4.1733 -4.1729 -4.1721 -3.2225 -3.2225 -2.9370 -2.9370 -2.9155 -2.9150 -1.3734 -1.3734 -1.3596 -1.3591 -1.2139 -1.2139 5.9228 5.9228 8.1528 8.1528 8.4073 8.4073 k = 0.1795 0.1036 0.0733 ( 3266 PWs) bands (ev): -24.5828 -24.5828 -20.2050 -20.2050 -20.1572 -20.1572 -20.1465 -20.1465 -9.7777 -9.7777 -6.8947 -6.8947 -6.8048 -6.8048 -6.7923 -6.7922 -4.1691 -4.1691 -4.1686 -4.1678 -3.2714 -3.2714 -2.9451 -2.9451 -2.9235 -2.9230 -1.3942 -1.3942 -1.3805 -1.3800 -1.2137 -1.2137 5.9751 5.9751 8.1487 8.1487 8.4322 8.4322 k = 0.1923 0.1110 0.0785 ( 3263 PWs) bands (ev): -24.5806 -24.5806 -20.2118 -20.2118 -20.1578 -20.1578 -20.1468 -20.1468 -9.7490 -9.7490 -6.8962 -6.8962 -6.7941 -6.7941 -6.7816 -6.7815 -4.1645 -4.1645 -4.1639 -4.1630 -3.3223 -3.3223 -2.9538 -2.9538 -2.9322 -2.9316 -1.4158 -1.4158 -1.4021 -1.4016 -1.2136 -1.2136 6.0306 6.0306 8.1440 8.1440 8.4578 8.4578 k = 0.2051 0.1184 0.0837 ( 3263 PWs) bands (ev): -24.5782 -24.5782 -20.2187 -20.2187 -20.1583 -20.1583 -20.1472 -20.1472 -9.7191 -9.7191 -6.8977 -6.8977 -6.7831 -6.7831 -6.7705 -6.7704 -4.1595 -4.1595 -4.1588 -4.1579 -3.3750 -3.3750 -2.9631 -2.9631 -2.9416 -2.9409 -1.4378 -1.4378 -1.4242 -1.4237 -1.2134 -1.2134 6.0890 6.0890 8.1388 8.1388 8.4841 8.4841 k = 0.2179 0.1258 0.0890 ( 3263 PWs) bands (ev): -24.5759 -24.5759 -20.2259 -20.2259 -20.1588 -20.1588 -20.1475 -20.1475 -9.6882 -9.6882 -6.8992 -6.8992 -6.7716 -6.7716 -6.7591 -6.7590 -4.1542 -4.1542 -4.1533 -4.1523 -3.4290 -3.4290 -2.9731 -2.9731 -2.9516 -2.9509 -1.4603 -1.4603 -1.4467 -1.4462 -1.2132 -1.2132 6.1501 6.1501 8.1332 8.1332 8.5111 8.5111 k = 0.2308 0.1332 0.0942 ( 3257 PWs) bands (ev): -24.5734 -24.5734 -20.2331 -20.2331 -20.1593 -20.1593 -20.1479 -20.1479 -9.6564 -9.6564 -6.9007 -6.9007 -6.7600 -6.7600 -6.7474 -6.7473 -4.1484 -4.1484 -4.1474 -4.1464 -3.4841 -3.4841 -2.9837 -2.9837 -2.9622 -2.9615 -1.4829 -1.4829 -1.4693 -1.4688 -1.2131 -1.2131 6.2138 6.2138 8.1274 8.1274 8.5384 8.5384 k = 0.2436 0.1406 0.0994 ( 3257 PWs) bands (ev): -24.5710 -24.5710 -20.2405 -20.2405 -20.1598 -20.1598 -20.1483 -20.1483 -9.6239 -9.6239 -6.9022 -6.9022 -6.7481 -6.7481 -6.7355 -6.7355 -4.1423 -4.1423 -4.1411 -4.1401 -3.5399 -3.5399 -2.9949 -2.9949 -2.9734 -2.9727 -1.5055 -1.5055 -1.4920 -1.4915 -1.2129 -1.2129 6.2800 6.2800 8.1213 8.1213 8.5661 8.5661 k = 0.2564 0.1480 0.1047 ( 3251 PWs) bands (ev): -24.5685 -24.5685 -20.2479 -20.2479 -20.1602 -20.1602 -20.1487 -20.1487 -9.5909 -9.5909 -6.9036 -6.9036 -6.7361 -6.7361 -6.7236 -6.7235 -4.1358 -4.1358 -4.1345 -4.1335 -3.5961 -3.5961 -3.0067 -3.0067 -2.9853 -2.9845 -1.5280 -1.5280 -1.5145 -1.5140 -1.2127 -1.2127 6.3485 6.3485 8.1151 8.1151 8.5938 8.5938 k = 0.2692 0.1554 0.1099 ( 3251 PWs) bands (ev): -24.5661 -24.5661 -20.2553 -20.2553 -20.1607 -20.1607 -20.1491 -20.1491 -9.5575 -9.5575 -6.9050 -6.9050 -6.7240 -6.7240 -6.7116 -6.7115 -4.1290 -4.1290 -4.1275 -4.1264 -3.6524 -3.6524 -3.0190 -3.0190 -2.9977 -2.9969 -1.5502 -1.5502 -1.5367 -1.5362 -1.2125 -1.2125 6.4191 6.4191 8.1088 8.1088 8.6215 8.6216 k = 0.2821 0.1628 0.1151 ( 3251 PWs) bands (ev): -24.5636 -24.5636 -20.2626 -20.2626 -20.1611 -20.1611 -20.1494 -20.1494 -9.5241 -9.5241 -6.9063 -6.9063 -6.7121 -6.7121 -6.6996 -6.6995 -4.1218 -4.1218 -4.1202 -4.1191 -3.7084 -3.7084 -3.0318 -3.0318 -3.0106 -3.0098 -1.5720 -1.5720 -1.5585 -1.5580 -1.2123 -1.2123 6.4916 6.4916 8.1025 8.1025 8.6489 8.6491 k = 0.2949 0.1702 0.1204 ( 3245 PWs) bands (ev): -24.5612 -24.5612 -20.2698 -20.2698 -20.1615 -20.1615 -20.1498 -20.1498 -9.4908 -9.4908 -6.9075 -6.9075 -6.7002 -6.7002 -6.6878 -6.6877 -4.1143 -4.1143 -4.1125 -4.1114 -3.7637 -3.7637 -3.0451 -3.0451 -3.0239 -3.0231 -1.5932 -1.5932 -1.5796 -1.5792 -1.2120 -1.2120 6.5658 6.5658 8.0962 8.0962 8.6759 8.6759 k = 0.3077 0.1776 0.1256 ( 3245 PWs) bands (ev): -24.5588 -24.5588 -20.2768 -20.2768 -20.1619 -20.1619 -20.1502 -20.1502 -9.4578 -9.4578 -6.9086 -6.9086 -6.6885 -6.6885 -6.6762 -6.6761 -4.1066 -4.1066 -4.1046 -4.1035 -3.8181 -3.8181 -3.0587 -3.0587 -3.0376 -3.0368 -1.6137 -1.6137 -1.6001 -1.5997 -1.2118 -1.2118 6.6416 6.6416 8.0900 8.0900 8.7024 8.7024 k = 0.3205 0.1850 0.1308 ( 3251 PWs) bands (ev): -24.5566 -24.5566 -20.2836 -20.2836 -20.1623 -20.1623 -20.1505 -20.1505 -9.4253 -9.4253 -6.9096 -6.9096 -6.6771 -6.6771 -6.6649 -6.6648 -4.0986 -4.0986 -4.0965 -4.0954 -3.8712 -3.8712 -3.0726 -3.0726 -3.0516 -3.0508 -1.6333 -1.6333 -1.6197 -1.6194 -1.2117 -1.2116 6.7186 6.7186 8.0840 8.0840 8.7281 8.7282 k = 0.3333 0.1925 0.1361 ( 3257 PWs) bands (ev): -24.5543 -24.5543 -20.2902 -20.2902 -20.1627 -20.1627 -20.1509 -20.1509 -9.3937 -9.3937 -6.9105 -6.9105 -6.6661 -6.6661 -6.6539 -6.6538 -4.0905 -4.0905 -4.0882 -4.0871 -3.9225 -3.9225 -3.0866 -3.0866 -3.0657 -3.0649 -1.6520 -1.6520 -1.6384 -1.6381 -1.2115 -1.2115 6.7966 6.7966 8.0783 8.0783 8.7528 8.7530 k = 0.3462 0.1999 0.1413 ( 3257 PWs) bands (ev): -24.5522 -24.5522 -20.2965 -20.2965 -20.1630 -20.1630 -20.1512 -20.1512 -9.3631 -9.3631 -6.9112 -6.9112 -6.6555 -6.6555 -6.6434 -6.6433 -4.0824 -4.0824 -4.0798 -4.0788 -3.9719 -3.9719 -3.1006 -3.1006 -3.0799 -3.0790 -1.6697 -1.6697 -1.6561 -1.6557 -1.2113 -1.2113 6.8754 6.8754 8.0728 8.0728 8.7764 8.7766 k = 0.3590 0.2073 0.1466 ( 3257 PWs) bands (ev): -24.5502 -24.5502 -20.3024 -20.3024 -20.1634 -20.1634 -20.1515 -20.1515 -9.3339 -9.3339 -6.9119 -6.9119 -6.6455 -6.6455 -6.6334 -6.6333 -4.0742 -4.0742 -4.0715 -4.0704 -4.0188 -4.0188 -3.1145 -3.1145 -3.0939 -3.0930 -1.6862 -1.6862 -1.6726 -1.6722 -1.2111 -1.2111 6.9544 6.9544 8.0677 8.0677 8.7988 8.7989 k = 0.3718 0.2147 0.1518 ( 3248 PWs) bands (ev): -24.5483 -24.5483 -20.3079 -20.3079 -20.1637 -20.1637 -20.1518 -20.1518 -9.3061 -9.3061 -6.9124 -6.9124 -6.6360 -6.6360 -6.6240 -6.6239 -4.0664 -4.0664 -4.0632 -4.0628 -4.0628 -4.0622 -3.1281 -3.1281 -3.1076 -3.1067 -1.7015 -1.7015 -1.6878 -1.6875 -1.2109 -1.2109 7.0334 7.0334 8.0630 8.0630 8.8197 8.8198 k = 0.3846 0.2221 0.1570 ( 3248 PWs) bands (ev): -24.5466 -24.5466 -20.3130 -20.3130 -20.1640 -20.1640 -20.1521 -20.1521 -9.2801 -9.2801 -6.9129 -6.9129 -6.6272 -6.6272 -6.6153 -6.6152 -4.1044 -4.1044 -4.0581 -4.0581 -4.0551 -4.0542 -3.1413 -3.1413 -3.1208 -3.1200 -1.7155 -1.7155 -1.7018 -1.7015 -1.2108 -1.2108 7.1118 7.1118 8.0588 8.0588 8.8390 8.8390 k = 0.3974 0.2295 0.1623 ( 3248 PWs) bands (ev): -24.5450 -24.5450 -20.3177 -20.3177 -20.1642 -20.1642 -20.1523 -20.1523 -9.2561 -9.2561 -6.9132 -6.9132 -6.6191 -6.6191 -6.6073 -6.6072 -4.1422 -4.1422 -4.0506 -4.0506 -4.0474 -4.0465 -3.1538 -3.1538 -3.1334 -3.1326 -1.7282 -1.7282 -1.7144 -1.7142 -1.2106 -1.2106 7.1888 7.1888 8.0552 8.0552 8.8514 8.8558 k = 0.4103 0.2369 0.1675 ( 3239 PWs) bands (ev): -24.5436 -24.5436 -20.3219 -20.3219 -20.1644 -20.1644 -20.1525 -20.1525 -9.2343 -9.2343 -6.9135 -6.9135 -6.6119 -6.6119 -6.6001 -6.6000 -4.1764 -4.1764 -4.0434 -4.0434 -4.0401 -4.0393 -3.1655 -3.1655 -3.1451 -3.1444 -1.7395 -1.7395 -1.7256 -1.7254 -1.2105 -1.2105 7.2637 7.2637 8.0523 8.0523 8.8130 8.8131 k = 0.4231 0.2443 0.1727 ( 3238 PWs) bands (ev): -24.5423 -24.5423 -20.3256 -20.3256 -20.1646 -20.1646 -20.1527 -20.1527 -9.2150 -9.2150 -6.9137 -6.9137 -6.6054 -6.6054 -6.5937 -6.5936 -4.2067 -4.2067 -4.0369 -4.0369 -4.0334 -4.0327 -3.1761 -3.1761 -3.1558 -3.1552 -1.7493 -1.7493 -1.7354 -1.7353 -1.2104 -1.2104 7.3352 7.3352 8.0500 8.0500 8.7673 8.7673 k = 0.4359 0.2517 0.1780 ( 3238 PWs) bands (ev): -24.5412 -24.5412 -20.3288 -20.3288 -20.1648 -20.1648 -20.1529 -20.1529 -9.1983 -9.1983 -6.9138 -6.9138 -6.5999 -6.5999 -6.5882 -6.5882 -4.2328 -4.2328 -4.0310 -4.0310 -4.0274 -4.0268 -3.1855 -3.1855 -3.1652 -3.1647 -1.7577 -1.7577 -1.7438 -1.7436 -1.2103 -1.2103 7.4020 7.4020 8.0486 8.0486 8.7195 8.7195 k = 0.4487 0.2591 0.1832 ( 3241 PWs) bands (ev): -24.5403 -24.5403 -20.3314 -20.3314 -20.1650 -20.1650 -20.1530 -20.1530 -9.1844 -9.1844 -6.9139 -6.9139 -6.5953 -6.5953 -6.5837 -6.5836 -4.2545 -4.2545 -4.0261 -4.0261 -4.0223 -4.0218 -3.1935 -3.1935 -3.1732 -3.1728 -1.7646 -1.7646 -1.7506 -1.7505 -1.2102 -1.2102 7.4622 7.4622 8.0481 8.0481 8.6727 8.6728 k = 0.4615 0.2665 0.1884 ( 3235 PWs) bands (ev): -24.5396 -24.5396 -20.3335 -20.3335 -20.1651 -20.1651 -20.1531 -20.1531 -9.1734 -9.1734 -6.9139 -6.9139 -6.5917 -6.5917 -6.5801 -6.5800 -4.2716 -4.2716 -4.0220 -4.0220 -4.0181 -4.0177 -3.1999 -3.1999 -3.1796 -3.1793 -1.7699 -1.7699 -1.7560 -1.7559 -1.2102 -1.2102 7.5134 7.5134 8.0483 8.0483 8.6304 8.6304 k = 0.4744 0.2739 0.1937 ( 3238 PWs) bands (ev): -24.5391 -24.5391 -20.3349 -20.3349 -20.1651 -20.1651 -20.1532 -20.1532 -9.1655 -9.1655 -6.9140 -6.9140 -6.5891 -6.5891 -6.5775 -6.5775 -4.2839 -4.2839 -4.0191 -4.0191 -4.0151 -4.0148 -3.2046 -3.2046 -3.1843 -3.1840 -1.7738 -1.7738 -1.7598 -1.7597 -1.2101 -1.2101 7.5529 7.5529 8.0491 8.0491 8.5961 8.5961 k = 0.4872 0.2813 0.1989 ( 3232 PWs) bands (ev): -24.5388 -24.5388 -20.3358 -20.3358 -20.1652 -20.1652 -20.1532 -20.1532 -9.1607 -9.1607 -6.9140 -6.9140 -6.5876 -6.5876 -6.5759 -6.5759 -4.2913 -4.2913 -4.0173 -4.0173 -4.0132 -4.0130 -3.2075 -3.2075 -3.1871 -3.1869 -1.7761 -1.7761 -1.7621 -1.7620 -1.2101 -1.2101 7.5779 7.5779 8.0499 8.0499 8.5736 8.5736 k = 0.5000 0.2887 0.2041 ( 3214 PWs) bands (ev): -24.5387 -24.5387 -20.3361 -20.3361 -20.1652 -20.1652 -20.1532 -20.1532 -9.1591 -9.1591 -6.9140 -6.9140 -6.5870 -6.5870 -6.5754 -6.5754 -4.2938 -4.2938 -4.0166 -4.0166 -4.0125 -4.0125 -3.2084 -3.2084 -3.1880 -3.1880 -1.7768 -1.7768 -1.7628 -1.7628 -1.2100 -1.2100 7.5866 7.5866 8.0503 8.0503 8.5657 8.5657 k = 0.5000 0.2887 0.2041 ( 3214 PWs) bands (ev): -24.5387 -24.5387 -20.3361 -20.3361 -20.1652 -20.1652 -20.1532 -20.1532 -9.1591 -9.1591 -6.9140 -6.9140 -6.5870 -6.5870 -6.5754 -6.5754 -4.2938 -4.2938 -4.0166 -4.0166 -4.0125 -4.0125 -3.2084 -3.2084 -3.1880 -3.1880 -1.7768 -1.7768 -1.7628 -1.7628 -1.2100 -1.2100 7.5866 7.5866 8.0503 8.0503 8.5657 8.5657 k = 0.5045 0.2758 0.2114 ( 3234 PWs) bands (ev): -24.5386 -24.5386 -20.3366 -20.3358 -20.1657 -20.1648 -20.1533 -20.1533 -9.1581 -9.1580 -6.9170 -6.9147 -6.5874 -6.5850 -6.5746 -6.5745 -4.2943 -4.2942 -4.0165 -4.0163 -4.0122 -4.0122 -3.2088 -3.2086 -3.1882 -3.1882 -1.7774 -1.7772 -1.7632 -1.7632 -1.2110 -1.2109 7.5884 7.5885 8.0512 8.0512 8.5667 8.5668 k = 0.5089 0.2629 0.2187 ( 3240 PWs) bands (ev): -24.5385 -24.5385 -20.3373 -20.3356 -20.1663 -20.1645 -20.1534 -20.1534 -9.1550 -9.1548 -6.9237 -6.9191 -6.5861 -6.5818 -6.5721 -6.5714 -4.2956 -4.2955 -4.0163 -4.0158 -4.0110 -4.0110 -3.2097 -3.2092 -3.1889 -3.1889 -1.7788 -1.7784 -1.7644 -1.7644 -1.2137 -1.2136 7.5941 7.5942 8.0541 8.0541 8.5697 8.5700 k = 0.5134 0.2500 0.2260 ( 3238 PWs) bands (ev): -24.5382 -24.5382 -20.3382 -20.3356 -20.1669 -20.1642 -20.1536 -20.1535 -9.1499 -9.1495 -6.9337 -6.9271 -6.5831 -6.5781 -6.5679 -6.5660 -4.2978 -4.2977 -4.0164 -4.0157 -4.0083 -4.0083 -3.2112 -3.2106 -3.1899 -3.1898 -1.7815 -1.7808 -1.7659 -1.7659 -1.2182 -1.2179 7.6034 7.6036 8.0588 8.0589 8.5748 8.5752 k = 0.5179 0.2371 0.2333 ( 3238 PWs) bands (ev): -24.5379 -24.5379 -20.3392 -20.3358 -20.1676 -20.1640 -20.1539 -20.1538 -9.1427 -9.1421 -6.9466 -6.9384 -6.5789 -6.5739 -6.5621 -6.5583 -4.3008 -4.3006 -4.0168 -4.0161 -4.0044 -4.0043 -3.2138 -3.2130 -3.1909 -3.1909 -1.7855 -1.7847 -1.7677 -1.7676 -1.2244 -1.2240 7.6164 7.6167 8.0655 8.0655 8.5818 8.5824 k = 0.5223 0.2242 0.2406 ( 3242 PWs) bands (ev): -24.5375 -24.5375 -20.3404 -20.3362 -20.1684 -20.1638 -20.1542 -20.1540 -9.1335 -9.1328 -6.9621 -6.9525 -6.5737 -6.5691 -6.5547 -6.5490 -4.3045 -4.3042 -4.0176 -4.0167 -3.9992 -3.9991 -3.2175 -3.2166 -3.1919 -3.1917 -1.7909 -1.7900 -1.7693 -1.7691 -1.2322 -1.2317 7.6329 7.6333 8.0739 8.0740 8.5908 8.5915 k = 0.5268 0.2114 0.2479 ( 3242 PWs) bands (ev): -24.5370 -24.5370 -20.3418 -20.3368 -20.1692 -20.1638 -20.1546 -20.1543 -9.1223 -9.1215 -6.9799 -6.9691 -6.5677 -6.5635 -6.5460 -6.5386 -4.3087 -4.3084 -4.0186 -4.0175 -3.9931 -3.9929 -3.2227 -3.2217 -3.1927 -3.1923 -1.7976 -1.7967 -1.7709 -1.7706 -1.2415 -1.2410 7.6528 7.6532 8.0842 8.0843 8.6016 8.6025 k = 0.5312 0.1985 0.2552 ( 3240 PWs) bands (ev): -24.5364 -24.5364 -20.3433 -20.3375 -20.1701 -20.1637 -20.1551 -20.1547 -9.1092 -9.1083 -6.9995 -6.9878 -6.5609 -6.5571 -6.5363 -6.5275 -4.3135 -4.3131 -4.0196 -4.0185 -3.9862 -3.9859 -3.2293 -3.2283 -3.1932 -3.1927 -1.8054 -1.8044 -1.7725 -1.7721 -1.2523 -1.2517 7.6759 7.6763 8.0962 8.0963 8.6142 8.6152 k = 0.5357 0.1856 0.2624 ( 3246 PWs) bands (ev): -24.5357 -24.5357 -20.3449 -20.3385 -20.1711 -20.1637 -20.1556 -20.1551 -9.0943 -9.0933 -7.0207 -7.0083 -6.5534 -6.5498 -6.5258 -6.5158 -4.3186 -4.3182 -4.0208 -4.0195 -3.9786 -3.9782 -3.2375 -3.2365 -3.1935 -3.1928 -1.8140 -1.8130 -1.7743 -1.7737 -1.2644 -1.2637 7.7019 7.7024 8.1098 8.1100 8.6284 8.6296 k = 0.5402 0.1727 0.2697 ( 3248 PWs) bands (ev): -24.5350 -24.5349 -20.3467 -20.3396 -20.1720 -20.1638 -20.1562 -20.1555 -9.0777 -9.0766 -7.0433 -7.0304 -6.5452 -6.5419 -6.5147 -6.5039 -4.3240 -4.3235 -4.0219 -4.0205 -3.9703 -3.9700 -3.2473 -3.2462 -3.1938 -3.1929 -1.8232 -1.8220 -1.7762 -1.7754 -1.2777 -1.2769 7.7306 7.7311 8.1251 8.1253 8.6441 8.6455 k = 0.5446 0.1598 0.2770 ( 3246 PWs) bands (ev): -24.5341 -24.5341 -20.3486 -20.3408 -20.1730 -20.1639 -20.1568 -20.1559 -9.0594 -9.0582 -7.0670 -7.0537 -6.5363 -6.5331 -6.5034 -6.4918 -4.3295 -4.3290 -4.0231 -4.0215 -3.9617 -3.9613 -3.2586 -3.2575 -3.1940 -3.1930 -1.8325 -1.8313 -1.7783 -1.7774 -1.2920 -1.2911 7.7618 7.7623 8.1419 8.1422 8.6612 8.6628 k = 0.5491 0.1469 0.2843 ( 3240 PWs) bands (ev): -24.5333 -24.5333 -20.3506 -20.3422 -20.1740 -20.1641 -20.1575 -20.1563 -9.0396 -9.0383 -7.0917 -7.0781 -6.5268 -6.5237 -6.4919 -6.4798 -4.3352 -4.3347 -4.0241 -4.0224 -3.9528 -3.9523 -3.2714 -3.2703 -3.1944 -3.1932 -1.8419 -1.8406 -1.7807 -1.7797 -1.3071 -1.3061 7.7950 7.7955 8.1601 8.1605 8.6794 8.6813 k = 0.5536 0.1340 0.2916 ( 3237 PWs) bands (ev): -24.5324 -24.5324 -20.3527 -20.3438 -20.1750 -20.1642 -20.1582 -20.1567 -9.0184 -9.0170 -7.1172 -7.1034 -6.5167 -6.5137 -6.4803 -6.4679 -4.3409 -4.3403 -4.0250 -4.0232 -3.9436 -3.9431 -3.2857 -3.2845 -3.1950 -3.1936 -1.8509 -1.8496 -1.7834 -1.7823 -1.3229 -1.3217 7.8300 7.8304 8.1797 8.1802 8.6986 8.7007 k = 0.5580 0.1211 0.2989 ( 3235 PWs) bands (ev): -24.5314 -24.5314 -20.3548 -20.3455 -20.1760 -20.1644 -20.1589 -20.1572 -8.9959 -8.9944 -7.1434 -7.1294 -6.5061 -6.5032 -6.4688 -6.4561 -4.3466 -4.3460 -4.0257 -4.0238 -3.9345 -3.9339 -3.3014 -3.3003 -3.1958 -3.1943 -1.8595 -1.8581 -1.7864 -1.7852 -1.3391 -1.3378 7.8664 7.8666 8.2006 8.2013 8.7186 8.7210 k = 0.5625 0.1083 0.3062 ( 3239 PWs) bands (ev): -24.5305 -24.5304 -20.3571 -20.3473 -20.1769 -20.1647 -20.1596 -20.1576 -8.9723 -8.9708 -7.1700 -7.1559 -6.4951 -6.4922 -6.4574 -6.4445 -4.3521 -4.3515 -4.0261 -4.0241 -3.9254 -3.9248 -3.3186 -3.3173 -3.1969 -3.1954 -1.8673 -1.8659 -1.7899 -1.7885 -1.3556 -1.3542 7.9035 7.9036 8.2227 8.2237 8.7391 8.7417 k = 0.5670 0.0954 0.3135 ( 3237 PWs) bands (ev): -24.5295 -24.5294 -20.3594 -20.3492 -20.1778 -20.1649 -20.1602 -20.1580 -8.9478 -8.9463 -7.1969 -7.1828 -6.4838 -6.4808 -6.4462 -6.4332 -4.3574 -4.3568 -4.0262 -4.0241 -3.9166 -3.9159 -3.3369 -3.3357 -3.1985 -3.1968 -1.8742 -1.8728 -1.7938 -1.7923 -1.3721 -1.3706 7.9409 7.9411 8.2459 8.2473 8.7598 8.7628 k = 0.5714 0.0825 0.3208 ( 3236 PWs) bands (ev): -24.5284 -24.5284 -20.3617 -20.3512 -20.1786 -20.1652 -20.1609 -20.1585 -8.9226 -8.9210 -7.2240 -7.2099 -6.4722 -6.4691 -6.4353 -6.4223 -4.3625 -4.3619 -4.0260 -4.0237 -3.9082 -3.9075 -3.3563 -3.3550 -3.2005 -3.1987 -1.8800 -1.8785 -1.7981 -1.7966 -1.3885 -1.3868 7.9779 7.9784 8.2702 8.2721 8.7807 8.7840 k = 0.5759 0.0696 0.3281 ( 3236 PWs) bands (ev): -24.5274 -24.5274 -20.3640 -20.3533 -20.1794 -20.1655 -20.1615 -20.1589 -8.8969 -8.8953 -7.2511 -7.2370 -6.4605 -6.4573 -6.4245 -6.4116 -4.3673 -4.3666 -4.0252 -4.0229 -3.9005 -3.8997 -3.3765 -3.3752 -3.2031 -3.2012 -1.8846 -1.8830 -1.8029 -1.8013 -1.4045 -1.4027 8.0141 8.0150 8.2956 8.2981 8.8014 8.8051 k = 0.5804 0.0567 0.3353 ( 3236 PWs) bands (ev): -24.5264 -24.5264 -20.3663 -20.3554 -20.1801 -20.1658 -20.1621 -20.1593 -8.8709 -8.8693 -7.2781 -7.2640 -6.4488 -6.4454 -6.4141 -6.4013 -4.3718 -4.3710 -4.0240 -4.0216 -3.8936 -3.8928 -3.3972 -3.3958 -3.2064 -3.2043 -1.8877 -1.8862 -1.8082 -1.8065 -1.4198 -1.4180 8.0487 8.0501 8.3220 8.3253 8.8219 8.8259 k = 0.5848 0.0438 0.3426 ( 3241 PWs) bands (ev): -24.5255 -24.5255 -20.3685 -20.3575 -20.1807 -20.1662 -20.1627 -20.1597 -8.8450 -8.8434 -7.3046 -7.2906 -6.4371 -6.4335 -6.4040 -6.3914 -4.3758 -4.3751 -4.0222 -4.0197 -3.8879 -3.8871 -3.4180 -3.4166 -3.2103 -3.2081 -1.8895 -1.8879 -1.8139 -1.8121 -1.4345 -1.4325 8.0812 8.0832 8.3493 8.3535 8.8420 8.8464 k = 0.5893 0.0309 0.3499 ( 3241 PWs) bands (ev): -24.5245 -24.5245 -20.3707 -20.3596 -20.1813 -20.1665 -20.1631 -20.1601 -8.8193 -8.8177 -7.3306 -7.3166 -6.4256 -6.4218 -6.3942 -6.3819 -4.3794 -4.3786 -4.0197 -4.0171 -3.8837 -3.8828 -3.4384 -3.4370 -3.2149 -3.2127 -1.8898 -1.8881 -1.8200 -1.8182 -1.4482 -1.4462 8.1110 8.1136 8.3773 8.3825 8.8619 8.8667 k = 0.5938 0.0180 0.3572 ( 3244 PWs) bands (ev): -24.5237 -24.5236 -20.3728 -20.3616 -20.1817 -20.1669 -20.1636 -20.1605 -8.7943 -8.7927 -7.3558 -7.3419 -6.4144 -6.4103 -6.3847 -6.3728 -4.3824 -4.3816 -4.0166 -4.0139 -3.8813 -3.8804 -3.4579 -3.4565 -3.2203 -3.2180 -1.8886 -1.8868 -1.8264 -1.8246 -1.4610 -1.4589 8.1375 8.1407 8.4057 8.4120 8.8818 8.8868 k = 0.5982 0.0052 0.3645 ( 3234 PWs) bands (ev): -24.5228 -24.5228 -20.3748 -20.3636 -20.1821 -20.1672 -20.1640 -20.1609 -8.7702 -8.7687 -7.3799 -7.3661 -6.4036 -6.3992 -6.3757 -6.3642 -4.3849 -4.3841 -4.0127 -4.0099 -3.8810 -3.8801 -3.4760 -3.4745 -3.2265 -3.2241 -1.8859 -1.8840 -1.8329 -1.8312 -1.4726 -1.4704 8.1606 8.1643 8.4341 8.4413 8.9017 8.9070 k = 0.6027-0.0077 0.3718 ( 3232 PWs) bands (ev): -24.5220 -24.5220 -20.3766 -20.3654 -20.1824 -20.1676 -20.1643 -20.1612 -8.7475 -8.7460 -7.4026 -7.3890 -6.3933 -6.3886 -6.3671 -6.3561 -4.3867 -4.3859 -4.0080 -4.0052 -3.8833 -3.8824 -3.4919 -3.4904 -3.2336 -3.2311 -1.8819 -1.8798 -1.8395 -1.8379 -1.4830 -1.4808 8.1798 8.1840 8.4616 8.4698 8.9221 8.9274 k = 0.6071-0.0206 0.3791 ( 3232 PWs) bands (ev): -24.5213 -24.5213 -20.3782 -20.3671 -20.1826 -20.1679 -20.1645 -20.1615 -8.7265 -8.7251 -7.4237 -7.4103 -6.3837 -6.3786 -6.3589 -6.3486 -4.3879 -4.3870 -4.0025 -3.9996 -3.8884 -3.8874 -3.5053 -3.5038 -3.2415 -3.2390 -1.8767 -1.8742 -1.8457 -1.8446 -1.4923 -1.4901 8.1950 8.1995 8.4876 8.4965 8.9431 8.9476 k = 0.6116-0.0335 0.3864 ( 3228 PWs) bands (ev): -24.5207 -24.5207 -20.3796 -20.3686 -20.1828 -20.1683 -20.1647 -20.1618 -8.7076 -8.7063 -7.4429 -7.4297 -6.3748 -6.3693 -6.3513 -6.3416 -4.3883 -4.3874 -3.9962 -3.9932 -3.8964 -3.8954 -3.5156 -3.5142 -3.2503 -3.2477 -1.8710 -1.8676 -1.8509 -1.8508 -1.5004 -1.4982 8.2062 8.2109 8.5112 8.5204 8.9643 8.9666 k = 0.6161-0.0464 0.3937 ( 3230 PWs) bands (ev): -24.5202 -24.5202 -20.3808 -20.3700 -20.1828 -20.1686 -20.1649 -20.1621 -8.6914 -8.6901 -7.4599 -7.4468 -6.3668 -6.3608 -6.3443 -6.3353 -4.3879 -4.3870 -3.9890 -3.9860 -3.9071 -3.9062 -3.5229 -3.5214 -3.2599 -3.2572 -1.8674 -1.8621 -1.8543 -1.8524 -1.5074 -1.5052 8.2133 8.2179 8.5314 8.5405 8.9812 8.9844 k = 0.6205-0.0593 0.4010 ( 3236 PWs) bands (ev): -24.5198 -24.5198 -20.3817 -20.3711 -20.1828 -20.1689 -20.1650 -20.1623 -8.6780 -8.6769 -7.4743 -7.4615 -6.3597 -6.3532 -6.3380 -6.3297 -4.3866 -4.3858 -3.9810 -3.9779 -3.9204 -3.9195 -3.5270 -3.5256 -3.2703 -3.2675 -1.8692 -1.8648 -1.8478 -1.8468 -1.5133 -1.5111 8.2160 8.2204 8.5475 8.5560 8.9884 8.9995 k = 0.6250-0.0722 0.4082 ( 3238 PWs) bands (ev): -24.5195 -24.5195 -20.3824 -20.3719 -20.1828 -20.1692 -20.1650 -20.1625 -8.6681 -8.6669 -7.4859 -7.4733 -6.3535 -6.3466 -6.3324 -6.3249 -4.3845 -4.3836 -3.9722 -3.9691 -3.9356 -3.9347 -3.5281 -3.5268 -3.2813 -3.2785 -1.8729 -1.8694 -1.8376 -1.8374 -1.5181 -1.5160 8.2141 8.2183 8.5588 8.5662 8.9890 9.0060 k = 0.6250-0.0722 0.4082 ( 3238 PWs) bands (ev): -24.5195 -24.5195 -20.3824 -20.3719 -20.1828 -20.1692 -20.1650 -20.1625 -8.6681 -8.6669 -7.4859 -7.4733 -6.3535 -6.3466 -6.3324 -6.3249 -4.3845 -4.3836 -3.9722 -3.9691 -3.9356 -3.9347 -3.5281 -3.5268 -3.2813 -3.2785 -1.8729 -1.8694 -1.8376 -1.8374 -1.5181 -1.5160 8.2141 8.2183 8.5588 8.5662 8.9890 9.0060 k = 0.6172-0.0677 0.4210 ( 3232 PWs) bands (ev): -24.5195 -24.5195 -20.3824 -20.3720 -20.1828 -20.1692 -20.1650 -20.1625 -8.6675 -8.6664 -7.4864 -7.4738 -6.3563 -6.3478 -6.3306 -6.3225 -4.3847 -4.3839 -3.9716 -3.9686 -3.9351 -3.9342 -3.5305 -3.5291 -3.2797 -3.2769 -1.8735 -1.8692 -1.8379 -1.8354 -1.5194 -1.5173 8.2147 8.2190 8.5603 8.5678 8.9880 9.0052 k = 0.6094-0.0631 0.4338 ( 3236 PWs) bands (ev): -24.5194 -24.5194 -20.3826 -20.3720 -20.1828 -20.1692 -20.1651 -20.1625 -8.6658 -8.6647 -7.4878 -7.4751 -6.3618 -6.3517 -6.3257 -6.3173 -4.3855 -4.3847 -3.9699 -3.9669 -3.9337 -3.9328 -3.5375 -3.5359 -3.2750 -3.2722 -1.8746 -1.8690 -1.8367 -1.8321 -1.5232 -1.5210 8.2165 8.2209 8.5647 8.5724 8.9847 9.0025 k = 0.6016-0.0586 0.4465 ( 3236 PWs) bands (ev): -24.5194 -24.5194 -20.3827 -20.3721 -20.1828 -20.1692 -20.1651 -20.1626 -8.6631 -8.6620 -7.4901 -7.4773 -6.3679 -6.3569 -6.3193 -6.3112 -4.3867 -4.3859 -3.9670 -3.9642 -3.9314 -3.9305 -3.5484 -3.5466 -3.2677 -3.2650 -1.8759 -1.8690 -1.8338 -1.8277 -1.5295 -1.5272 8.2195 8.2240 8.5721 8.5800 8.9793 8.9978 k = 0.5938-0.0541 0.4593 ( 3238 PWs) bands (ev): -24.5193 -24.5193 -20.3830 -20.3723 -20.1828 -20.1692 -20.1652 -20.1626 -8.6593 -8.6582 -7.4933 -7.4803 -6.3741 -6.3624 -6.3125 -6.3048 -4.3884 -4.3877 -3.9631 -3.9604 -3.9281 -3.9273 -3.5626 -3.5607 -3.2587 -3.2560 -1.8769 -1.8691 -1.8296 -1.8223 -1.5381 -1.5358 8.2235 8.2282 8.5823 8.5906 8.9718 8.9908 k = 0.5859-0.0496 0.4720 ( 3241 PWs) bands (ev): -24.5192 -24.5191 -20.3833 -20.3725 -20.1828 -20.1693 -20.1654 -20.1627 -8.6547 -8.6536 -7.4972 -7.4840 -6.3800 -6.3677 -6.3056 -6.2985 -4.3905 -4.3898 -3.9583 -3.9557 -3.9239 -3.9231 -3.5794 -3.5773 -3.2485 -3.2458 -1.8775 -1.8691 -1.8242 -1.8162 -1.5489 -1.5464 8.2285 8.2335 8.5952 8.6039 8.9626 8.9817 k = 0.5781-0.0451 0.4848 ( 3242 PWs) bands (ev): -24.5190 -24.5190 -20.3837 -20.3727 -20.1829 -20.1693 -20.1655 -20.1629 -8.6493 -8.6481 -7.5017 -7.4883 -6.3856 -6.3728 -6.2989 -6.2923 -4.3928 -4.3922 -3.9524 -3.9501 -3.9187 -3.9180 -3.5983 -3.5960 -3.2377 -3.2351 -1.8777 -1.8689 -1.8180 -1.8095 -1.5617 -1.5591 8.2344 8.2397 8.6105 8.6199 8.9520 8.9709 k = 0.5703-0.0406 0.4976 ( 3240 PWs) bands (ev): -24.5188 -24.5188 -20.3841 -20.3730 -20.1829 -20.1694 -20.1655 -20.1630 -8.6432 -8.6421 -7.5068 -7.4931 -6.3908 -6.3775 -6.2925 -6.2864 -4.3954 -4.3948 -3.9458 -3.9437 -3.9127 -3.9121 -3.6187 -3.6162 -3.2269 -3.2243 -1.8774 -1.8683 -1.8110 -1.8022 -1.5762 -1.5734 8.2409 8.2466 8.6280 8.6382 8.9406 8.9590 k = 0.5625-0.0361 0.5103 ( 3236 PWs) bands (ev): -24.5187 -24.5187 -20.3845 -20.3733 -20.1830 -20.1695 -20.1656 -20.1632 -8.6367 -8.6356 -7.5122 -7.4982 -6.3954 -6.3817 -6.2865 -6.2809 -4.3981 -4.3975 -3.9385 -3.9366 -3.9058 -3.9052 -3.6402 -3.6375 -3.2163 -3.2138 -1.8766 -1.8674 -1.8034 -1.7943 -1.5922 -1.5892 8.2480 8.2541 8.6474 8.6586 8.9288 8.9465 k = 0.5547-0.0316 0.5231 ( 3234 PWs) bands (ev): -24.5185 -24.5185 -20.3849 -20.3736 -20.1831 -20.1696 -20.1656 -20.1634 -8.6300 -8.6289 -7.5178 -7.5035 -6.3996 -6.3855 -6.2810 -6.2758 -4.4008 -4.4003 -3.9305 -3.9288 -3.8980 -3.8974 -3.6626 -3.6597 -3.2065 -3.2039 -1.8753 -1.8660 -1.7952 -1.7860 -1.6093 -1.6061 8.2554 8.2619 8.6681 8.6806 8.9172 8.9338 k = 0.5469-0.0271 0.5358 ( 3232 PWs) bands (ev): -24.5183 -24.5183 -20.3854 -20.3739 -20.1831 -20.1697 -20.1656 -20.1636 -8.6232 -8.6222 -7.5234 -7.5088 -6.4031 -6.3888 -6.2760 -6.2713 -4.4035 -4.4031 -3.9221 -3.9206 -3.8895 -3.8887 -3.6857 -3.6824 -3.1975 -3.1950 -1.8737 -1.8643 -1.7866 -1.7772 -1.6273 -1.6237 8.2629 8.2699 8.6894 8.7039 8.9064 8.9214 k = 0.5391-0.0226 0.5486 ( 3236 PWs) bands (ev): -24.5182 -24.5181 -20.3858 -20.3742 -20.1832 -20.1698 -20.1656 -20.1638 -8.6167 -8.6157 -7.5287 -7.5139 -6.4061 -6.3915 -6.2716 -6.2673 -4.4060 -4.4057 -3.9133 -3.9120 -3.8803 -3.8791 -3.7091 -3.7054 -3.1895 -3.1871 -1.8716 -1.8622 -1.7776 -1.7681 -1.6456 -1.6416 8.2702 8.2776 8.7106 8.7276 8.8969 8.9097 k = 0.5312-0.0180 0.5613 ( 3236 PWs) bands (ev): -24.5180 -24.5180 -20.3862 -20.3745 -20.1833 -20.1699 -20.1655 -20.1640 -8.6108 -8.6098 -7.5335 -7.5185 -6.4085 -6.3937 -6.2679 -6.2640 -4.4083 -4.4080 -3.9043 -3.9031 -3.8707 -3.8687 -3.7326 -3.7282 -3.1828 -3.1804 -1.8694 -1.8600 -1.7683 -1.7586 -1.6638 -1.6594 8.2770 8.2849 8.7303 8.7508 8.8897 8.8994 k = 0.5234-0.0135 0.5741 ( 3244 PWs) bands (ev): -24.5179 -24.5179 -20.3865 -20.3747 -20.1833 -20.1700 -20.1655 -20.1642 -8.6056 -8.6046 -7.5377 -7.5225 -6.4103 -6.3954 -6.2650 -6.2613 -4.4103 -4.4100 -3.8955 -3.8942 -3.8608 -3.8573 -3.7559 -3.7504 -3.1775 -3.1751 -1.8672 -1.8578 -1.7588 -1.7488 -1.6813 -1.6765 8.2831 8.2913 8.7470 8.7720 8.8857 8.8911 k = 0.5156-0.0090 0.5869 ( 3253 PWs) bands (ev): -24.5178 -24.5178 -20.3868 -20.3749 -20.1834 -20.1700 -20.1654 -20.1644 -8.6016 -8.6006 -7.5409 -7.5256 -6.4116 -6.3965 -6.2628 -6.2594 -4.4118 -4.4115 -3.8872 -3.8855 -3.8516 -3.8452 -3.7785 -3.7708 -3.1737 -3.1712 -1.8652 -1.8558 -1.7493 -1.7387 -1.6975 -1.6924 8.2879 8.2965 8.7589 8.7889 8.8854 8.8863 k = 0.5078-0.0045 0.5996 ( 3248 PWs) bands (ev): -24.5177 -24.5177 -20.3870 -20.3751 -20.1834 -20.1701 -20.1653 -20.1646 -8.5990 -8.5980 -7.5430 -7.5277 -6.4123 -6.3972 -6.2615 -6.2583 -4.4128 -4.4125 -3.8803 -3.8779 -3.8448 -3.8326 -3.7993 -3.7866 -3.1713 -3.1689 -1.8638 -1.8542 -1.7403 -1.7285 -1.7111 -1.7064 8.2912 8.3000 8.7655 8.7993 8.8849 8.8883 k = 0.5000 0.0000 0.6124 ( 3248 PWs) bands (ev): -24.5177 -24.5177 -20.3870 -20.3751 -20.1834 -20.1701 -20.1652 -20.1646 -8.5981 -8.5971 -7.5438 -7.5284 -6.4126 -6.3974 -6.2611 -6.2579 -4.4131 -4.4128 -3.8772 -3.8741 -3.8430 -3.8232 -3.8124 -3.7928 -3.1705 -3.1681 -1.8632 -1.8537 -1.7355 -1.7188 -1.7178 -1.7172 8.2924 8.3013 8.7673 8.8024 8.8856 8.8902 k = 0.5000 0.0000 0.6124 ( 3248 PWs) bands (ev): -24.5177 -24.5177 -20.3870 -20.3751 -20.1834 -20.1701 -20.1652 -20.1646 -8.5981 -8.5971 -7.5438 -7.5284 -6.4126 -6.3974 -6.2611 -6.2579 -4.4131 -4.4128 -3.8772 -3.8741 -3.8430 -3.8232 -3.8124 -3.7928 -3.1705 -3.1681 -1.8632 -1.8537 -1.7355 -1.7188 -1.7178 -1.7172 8.2924 8.3013 8.7673 8.8024 8.8856 8.8902 k = 0.5000 0.0090 0.5996 ( 3248 PWs) bands (ev): -24.5177 -24.5177 -20.3869 -20.3750 -20.1834 -20.1701 -20.1653 -20.1645 -8.6000 -8.5990 -7.5420 -7.5266 -6.4129 -6.3977 -6.2620 -6.2587 -4.4129 -4.4126 -3.8845 -3.8825 -3.8374 -3.8206 -3.8063 -3.7886 -3.1706 -3.1682 -1.8638 -1.8542 -1.7437 -1.7318 -1.7083 -1.7026 8.2913 8.3002 8.7621 8.7952 8.8896 8.8923 k = 0.5000 0.0180 0.5869 ( 3252 PWs) bands (ev): -24.5179 -24.5179 -20.3866 -20.3746 -20.1834 -20.1699 -20.1655 -20.1643 -8.6056 -8.6046 -7.5366 -7.5212 -6.4137 -6.3985 -6.2647 -6.2611 -4.4123 -4.4120 -3.8996 -3.8982 -3.8308 -3.8203 -3.7877 -3.7755 -3.1709 -3.1684 -1.8655 -1.8557 -1.7556 -1.7440 -1.6920 -1.6860 8.2881 8.2968 8.7475 8.7766 8.8976 8.8986 k = 0.5000 0.0271 0.5741 ( 3246 PWs) bands (ev): -24.5181 -24.5181 -20.3859 -20.3740 -20.1834 -20.1697 -20.1656 -20.1639 -8.6149 -8.6138 -7.5278 -7.5125 -6.4151 -6.4000 -6.2692 -6.2652 -4.4113 -4.4109 -3.9161 -3.9146 -3.8284 -3.8218 -3.7633 -3.7550 -3.1712 -3.1688 -1.8684 -1.8582 -1.7662 -1.7544 -1.6740 -1.6683 8.2827 8.2913 8.7257 8.7507 8.9042 8.9087 k = 0.5000 0.0361 0.5613 ( 3238 PWs) bands (ev): -24.5185 -24.5185 -20.3851 -20.3731 -20.1833 -20.1694 -20.1657 -20.1636 -8.6275 -8.6264 -7.5158 -7.5005 -6.4171 -6.4020 -6.2754 -6.2708 -4.4099 -4.4095 -3.9320 -3.9304 -3.8290 -3.8243 -3.7362 -3.7299 -3.1718 -3.1694 -1.8721 -1.8618 -1.7749 -1.7630 -1.6550 -1.6497 8.2751 8.2834 8.6984 8.7200 8.9109 8.9181 k = 0.5000 0.0451 0.5486 ( 3242 PWs) bands (ev): -24.5189 -24.5189 -20.3840 -20.3721 -20.1832 -20.1691 -20.1658 -20.1632 -8.6432 -8.6420 -7.5008 -7.4856 -6.4197 -6.4045 -6.2831 -6.2779 -4.4081 -4.4077 -3.9467 -3.9449 -3.8313 -3.8276 -3.7073 -3.7022 -3.1725 -3.1701 -1.8765 -1.8663 -1.7816 -1.7699 -1.6352 -1.6303 8.2653 8.2731 8.6669 8.6857 8.9168 8.9261 k = 0.5000 0.0541 0.5358 ( 3242 PWs) bands (ev): -24.5195 -24.5194 -20.3827 -20.3708 -20.1831 -20.1687 -20.1658 -20.1628 -8.6617 -8.6604 -7.4833 -7.4681 -6.4228 -6.4077 -6.2922 -6.2863 -4.4059 -4.4055 -3.9600 -3.9580 -3.8347 -3.8317 -3.6772 -3.6728 -3.1733 -3.1709 -1.8813 -1.8714 -1.7865 -1.7751 -1.6148 -1.6104 8.2530 8.2605 8.6325 8.6488 8.9216 8.9324 k = 0.5000 0.0631 0.5231 ( 3238 PWs) bands (ev): -24.5201 -24.5201 -20.3813 -20.3694 -20.1829 -20.1683 -20.1658 -20.1624 -8.6824 -8.6811 -7.4634 -7.4484 -6.4265 -6.4114 -6.3025 -6.2959 -4.4033 -4.4028 -3.9718 -3.9697 -3.8391 -3.8364 -3.6462 -3.6423 -3.1742 -3.1718 -1.8860 -1.8767 -1.7898 -1.7790 -1.5940 -1.5899 8.2383 8.2452 8.5958 8.6099 8.9250 8.9371 k = 0.5000 0.0722 0.5103 ( 3236 PWs) bands (ev): -24.5208 -24.5208 -20.3796 -20.3677 -20.1827 -20.1678 -20.1658 -20.1620 -8.7051 -8.7037 -7.4416 -7.4266 -6.4308 -6.4158 -6.3139 -6.3065 -4.4003 -4.3999 -3.9821 -3.9800 -3.8442 -3.8418 -3.6146 -3.6112 -3.1752 -3.1729 -1.8905 -1.8817 -1.7918 -1.7817 -1.5728 -1.5691 8.2210 8.2273 8.5578 8.5700 8.9263 8.9396 k = 0.5000 0.0812 0.4976 ( 3238 PWs) bands (ev): -24.5216 -24.5215 -20.3778 -20.3660 -20.1825 -20.1673 -20.1656 -20.1616 -8.7294 -8.7279 -7.4182 -7.4033 -6.4357 -6.4207 -6.3262 -6.3180 -4.3970 -4.3965 -3.9911 -3.9889 -3.8501 -3.8478 -3.5828 -3.5797 -3.1763 -3.1741 -1.8943 -1.8861 -1.7928 -1.7835 -1.5514 -1.5480 8.2010 8.2067 8.5192 8.5296 8.9233 8.9333 k = 0.5000 0.0902 0.4848 ( 3244 PWs) bands (ev): -24.5224 -24.5224 -20.3758 -20.3641 -20.1821 -20.1668 -20.1653 -20.1611 -8.7549 -8.7534 -7.3934 -7.3785 -6.4412 -6.4263 -6.3393 -6.3302 -4.3934 -4.3928 -3.9988 -3.9965 -3.8566 -3.8544 -3.5510 -3.5482 -3.1775 -3.1753 -1.8971 -1.8896 -1.7931 -1.7845 -1.5299 -1.5268 8.1782 8.1831 8.4808 8.4895 8.9121 8.9168 k = 0.5000 0.0992 0.4720 ( 3246 PWs) bands (ev): -24.5233 -24.5233 -20.3737 -20.3621 -20.1817 -20.1664 -20.1650 -20.1607 -8.7814 -8.7798 -7.3675 -7.3527 -6.4473 -6.4325 -6.3529 -6.3430 -4.3894 -4.3888 -4.0053 -4.0029 -3.8636 -3.8616 -3.5196 -3.5170 -3.1788 -3.1766 -1.8989 -1.8919 -1.7928 -1.7849 -1.5084 -1.5055 8.1525 8.1566 8.4432 8.4504 8.8945 8.8985 k = 0.5000 0.1083 0.4593 ( 3246 PWs) bands (ev): -24.5242 -24.5242 -20.3715 -20.3600 -20.1813 -20.1661 -20.1644 -20.1602 -8.8084 -8.8068 -7.3409 -7.3261 -6.4539 -6.4393 -6.3669 -6.3562 -4.3851 -4.3845 -4.0106 -4.0082 -3.8712 -3.8693 -3.4889 -3.4864 -3.1801 -3.1780 -1.8993 -1.8928 -1.7922 -1.7849 -1.4869 -1.4843 8.1240 8.1273 8.4070 8.4129 8.8746 8.8786 k = 0.5000 0.1173 0.4465 ( 3236 PWs) bands (ev): -24.5252 -24.5252 -20.3692 -20.3579 -20.1807 -20.1658 -20.1638 -20.1598 -8.8357 -8.8341 -7.3136 -7.2988 -6.4611 -6.4467 -6.3811 -6.3696 -4.3804 -4.3798 -4.0149 -4.0125 -3.8792 -3.8774 -3.4591 -3.4568 -3.1814 -3.1793 -1.8984 -1.8924 -1.7912 -1.7845 -1.4656 -1.4632 8.0927 8.0953 8.3725 8.3772 8.8536 8.8576 k = 0.5000 0.1263 0.4338 ( 3232 PWs) bands (ev): -24.5262 -24.5262 -20.3669 -20.3558 -20.1801 -20.1656 -20.1631 -20.1593 -8.8631 -8.8614 -7.2859 -7.2712 -6.4688 -6.4547 -6.3954 -6.3831 -4.3755 -4.3749 -4.0183 -4.0159 -3.8877 -3.8859 -3.4304 -3.4283 -3.1827 -3.1807 -1.8960 -1.8905 -1.7900 -1.7839 -1.4444 -1.4423 8.0590 8.0609 8.3399 8.3436 8.8320 8.8358 k = 0.5000 0.1353 0.4210 ( 3238 PWs) bands (ev): -24.5272 -24.5272 -20.3645 -20.3536 -20.1794 -20.1653 -20.1624 -20.1589 -8.8902 -8.8886 -7.2580 -7.2434 -6.4770 -6.4632 -6.4096 -6.3967 -4.3704 -4.3698 -4.0208 -4.0184 -3.8964 -3.8948 -3.4032 -3.4012 -3.1841 -3.1821 -1.8922 -1.8871 -1.7886 -1.7830 -1.4237 -1.4217 8.0233 8.0246 8.3093 8.3121 8.8100 8.8135 k = 0.5000 0.1443 0.4082 ( 3238 PWs) bands (ev): -24.5282 -24.5282 -20.3622 -20.3515 -20.1787 -20.1651 -20.1616 -20.1584 -8.9169 -8.9153 -7.2300 -7.2155 -6.4855 -6.4723 -6.4236 -6.4102 -4.3650 -4.3644 -4.0226 -4.0203 -3.9055 -3.9039 -3.3775 -3.3757 -3.1854 -3.1835 -1.8871 -1.8823 -1.7871 -1.7820 -1.4033 -1.4014 7.9862 7.9870 8.2807 8.2827 8.7878 8.7911 k = 0.5000 0.1534 0.3955 ( 3244 PWs) bands (ev): -24.5293 -24.5293 -20.3598 -20.3495 -20.1779 -20.1649 -20.1608 -20.1580 -8.9429 -8.9414 -7.2022 -7.1877 -6.4944 -6.4817 -6.4374 -6.4236 -4.3594 -4.3588 -4.0238 -4.0215 -3.9148 -3.9132 -3.3536 -3.3519 -3.1866 -3.1849 -1.8806 -1.8762 -1.7856 -1.7809 -1.3834 -1.3817 7.9483 7.9487 8.2538 8.2554 8.7657 8.7686 k = 0.5000 0.1624 0.3827 ( 3244 PWs) bands (ev): -24.5303 -24.5303 -20.3575 -20.3476 -20.1770 -20.1646 -20.1601 -20.1575 -8.9682 -8.9666 -7.1746 -7.1603 -6.5035 -6.4915 -6.4509 -6.4369 -4.3537 -4.3531 -4.0243 -4.0221 -3.9242 -3.9227 -3.3315 -3.3299 -3.1878 -3.1862 -1.8730 -1.8690 -1.7839 -1.7797 -1.3640 -1.3625 7.9101 7.9102 8.2287 8.2298 8.7438 8.7465 k = 0.5000 0.1714 0.3700 ( 3250 PWs) bands (ev): -24.5313 -24.5313 -20.3552 -20.3457 -20.1760 -20.1644 -20.1593 -20.1571 -8.9924 -8.9909 -7.1474 -7.1332 -6.5126 -6.5014 -6.4642 -6.4501 -4.3479 -4.3473 -4.0244 -4.0223 -3.9336 -3.9322 -3.3113 -3.3098 -3.1890 -3.1875 -1.8645 -1.8608 -1.7823 -1.7784 -1.3454 -1.3440 7.8721 7.8723 8.2052 8.2060 8.7225 8.7248 k = 0.5000 0.1804 0.3572 ( 3244 PWs) bands (ev): -24.5323 -24.5322 -20.3529 -20.3440 -20.1751 -20.1642 -20.1585 -20.1566 -9.0154 -9.0140 -7.1208 -7.1068 -6.5216 -6.5113 -6.4771 -6.4632 -4.3420 -4.3414 -4.0242 -4.0221 -3.9430 -3.9417 -3.2931 -3.2917 -3.1900 -3.1886 -1.8553 -1.8518 -1.7807 -1.7772 -1.3275 -1.3263 7.8350 7.8353 8.1833 8.1839 8.7018 8.7039 k = 0.5000 0.1894 0.3445 ( 3238 PWs) bands (ev): -24.5332 -24.5332 -20.3508 -20.3424 -20.1741 -20.1641 -20.1578 -20.1562 -9.0371 -9.0358 -7.0948 -7.0811 -6.5305 -6.5210 -6.4897 -6.4761 -4.3361 -4.3356 -4.0236 -4.0217 -3.9523 -3.9511 -3.2768 -3.2755 -3.1909 -3.1897 -1.8455 -1.8424 -1.7791 -1.7759 -1.3105 -1.3094 7.7993 7.7997 8.1629 8.1633 8.6820 8.6839 k = 0.5000 0.1985 0.3317 ( 3238 PWs) bands (ev): -24.5341 -24.5340 -20.3488 -20.3409 -20.1731 -20.1639 -20.1570 -20.1558 -9.0573 -9.0561 -7.0697 -7.0562 -6.5390 -6.5304 -6.5019 -6.4890 -4.3303 -4.3298 -4.0228 -4.0210 -3.9613 -3.9602 -3.2624 -3.2612 -3.1917 -3.1906 -1.8355 -1.8327 -1.7775 -1.7747 -1.2944 -1.2935 7.7653 7.7658 8.1441 8.1444 8.6633 8.6649 k = 0.5000 0.2075 0.3189 ( 3242 PWs) bands (ev): -24.5349 -24.5349 -20.3468 -20.3397 -20.1721 -20.1638 -20.1564 -20.1554 -9.0760 -9.0749 -7.0455 -7.0325 -6.5471 -6.5393 -6.5138 -6.5016 -4.3246 -4.3241 -4.0218 -4.0201 -3.9700 -3.9690 -3.2500 -3.2488 -3.1923 -3.1913 -1.8256 -1.8230 -1.7759 -1.7735 -1.2795 -1.2787 7.7336 7.7340 8.1268 8.1270 8.6458 8.6472 k = 0.5000 0.2165 0.3062 ( 3244 PWs) bands (ev): -24.5356 -24.5356 -20.3450 -20.3385 -20.1711 -20.1637 -20.1557 -20.1550 -9.0930 -9.0920 -7.0226 -7.0101 -6.5547 -6.5477 -6.5252 -6.5141 -4.3191 -4.3186 -4.0208 -4.0192 -3.9783 -3.9774 -3.2393 -3.2382 -3.1926 -3.1919 -1.8159 -1.8137 -1.7744 -1.7723 -1.2657 -1.2650 7.7042 7.7047 8.1111 8.1113 8.6297 8.6309 k = 0.5000 0.2255 0.2934 ( 3242 PWs) bands (ev): -24.5363 -24.5363 -20.3434 -20.3376 -20.1702 -20.1637 -20.1552 -20.1547 -9.1082 -9.1073 -7.0010 -6.9892 -6.5617 -6.5554 -6.5360 -6.5261 -4.3138 -4.3135 -4.0197 -4.0183 -3.9860 -3.9852 -3.2304 -3.2294 -3.1927 -3.1921 -1.8068 -1.8049 -1.7729 -1.7711 -1.2533 -1.2526 7.6777 7.6781 8.0972 8.0973 8.6152 8.6162 k = 0.5000 0.2345 0.2807 ( 3242 PWs) bands (ev): -24.5369 -24.5369 -20.3419 -20.3368 -20.1693 -20.1638 -20.1547 -20.1543 -9.1215 -9.1207 -6.9810 -6.9702 -6.5681 -6.5623 -6.5459 -6.5376 -4.3090 -4.3087 -4.0187 -4.0174 -3.9930 -3.9923 -3.2233 -3.2223 -3.1925 -3.1921 -1.7986 -1.7970 -1.7713 -1.7700 -1.2422 -1.2417 7.6542 7.6546 8.0849 8.0850 8.6024 8.6032 k = 0.5000 0.2436 0.2679 ( 3242 PWs) bands (ev): -24.5375 -24.5375 -20.3405 -20.3363 -20.1684 -20.1638 -20.1542 -20.1540 -9.1329 -9.1323 -6.9630 -6.9533 -6.5738 -6.5683 -6.5547 -6.5483 -4.3047 -4.3044 -4.0177 -4.0167 -3.9992 -3.9986 -3.2179 -3.2170 -3.1919 -3.1916 -1.7915 -1.7902 -1.7697 -1.7687 -1.2326 -1.2322 7.6339 7.6342 8.0744 8.0745 8.5913 8.5920 k = 0.5000 0.2526 0.2552 ( 3234 PWs) bands (ev): -24.5379 -24.5379 -20.3393 -20.3359 -20.1676 -20.1640 -20.1539 -20.1538 -9.1423 -9.1418 -6.9472 -6.9389 -6.5789 -6.5735 -6.5621 -6.5578 -4.3010 -4.3007 -4.0169 -4.0160 -4.0044 -4.0039 -3.2139 -3.2132 -3.1910 -3.1908 -1.7858 -1.7848 -1.7680 -1.7673 -1.2247 -1.2243 7.6170 7.6173 8.0658 8.0658 8.5822 8.5827 k = 0.5000 0.2616 0.2424 ( 3238 PWs) bands (ev): -24.5382 -24.5382 -20.3382 -20.3356 -20.1669 -20.1642 -20.1536 -20.1536 -9.1497 -9.1493 -6.9340 -6.9274 -6.5831 -6.5779 -6.5679 -6.5657 -4.2979 -4.2977 -4.0164 -4.0157 -4.0084 -4.0081 -3.2113 -3.2107 -3.1899 -3.1898 -1.7816 -1.7809 -1.7661 -1.7658 -1.2184 -1.2181 7.6038 7.6040 8.0590 8.0590 8.5750 8.5754 k = 0.5000 0.2706 0.2296 ( 3240 PWs) bands (ev): -24.5385 -24.5385 -20.3374 -20.3356 -20.1663 -20.1645 -20.1534 -20.1534 -9.1549 -9.1547 -6.9239 -6.9193 -6.5860 -6.5818 -6.5720 -6.5713 -4.2957 -4.2955 -4.0163 -4.0158 -4.0110 -4.0109 -3.2097 -3.2093 -3.1889 -3.1889 -1.7789 -1.7784 -1.7644 -1.7644 -1.2138 -1.2136 7.5942 7.5944 8.0542 8.0542 8.5698 8.5701 k = 0.5000 0.2797 0.2169 ( 3236 PWs) bands (ev): -24.5386 -24.5386 -20.3367 -20.3358 -20.1657 -20.1648 -20.1533 -20.1533 -9.1581 -9.1579 -6.9171 -6.9147 -6.5874 -6.5850 -6.5746 -6.5745 -4.2943 -4.2942 -4.0165 -4.0163 -4.0122 -4.0122 -3.2088 -3.2086 -3.1882 -3.1882 -1.7774 -1.7772 -1.7633 -1.7632 -1.2110 -1.2109 7.5885 7.5885 8.0512 8.0512 8.5667 8.5668 k = 0.5000 0.2887 0.2041 ( 3214 PWs) bands (ev): -24.5387 -24.5387 -20.3361 -20.3361 -20.1652 -20.1652 -20.1532 -20.1532 -9.1591 -9.1591 -6.9140 -6.9140 -6.5870 -6.5870 -6.5754 -6.5754 -4.2938 -4.2938 -4.0166 -4.0166 -4.0125 -4.0125 -3.2084 -3.2084 -3.1880 -3.1880 -1.7768 -1.7768 -1.7628 -1.7628 -1.2100 -1.2100 7.5866 7.5866 8.0503 8.0503 8.5657 8.5657 k = 0.5000 0.2887 0.2041 ( 3214 PWs) bands (ev): -24.5387 -24.5387 -20.3361 -20.3361 -20.1652 -20.1652 -20.1532 -20.1532 -9.1591 -9.1591 -6.9140 -6.9140 -6.5870 -6.5870 -6.5754 -6.5754 -4.2938 -4.2938 -4.0166 -4.0166 -4.0125 -4.0125 -3.2084 -3.2084 -3.1880 -3.1880 -1.7768 -1.7768 -1.7628 -1.7628 -1.2100 -1.2100 7.5866 7.5866 8.0503 8.0503 8.5657 8.5657 k = 0.4955 0.2861 0.2187 ( 3234 PWs) bands (ev): -24.5386 -24.5386 -20.3366 -20.3358 -20.1657 -20.1648 -20.1533 -20.1533 -9.1581 -9.1580 -6.9170 -6.9147 -6.5874 -6.5850 -6.5746 -6.5745 -4.2943 -4.2942 -4.0165 -4.0163 -4.0122 -4.0122 -3.2088 -3.2086 -3.1882 -3.1882 -1.7774 -1.7772 -1.7632 -1.7632 -1.2110 -1.2109 7.5884 7.5885 8.0512 8.0512 8.5667 8.5668 k = 0.4911 0.2835 0.2333 ( 3240 PWs) bands (ev): -24.5385 -24.5385 -20.3373 -20.3356 -20.1663 -20.1645 -20.1534 -20.1534 -9.1550 -9.1548 -6.9237 -6.9191 -6.5861 -6.5818 -6.5721 -6.5714 -4.2956 -4.2955 -4.0163 -4.0158 -4.0110 -4.0110 -3.2097 -3.2092 -3.1889 -3.1889 -1.7788 -1.7784 -1.7644 -1.7644 -1.2137 -1.2136 7.5941 7.5942 8.0541 8.0541 8.5697 8.5700 k = 0.4866 0.2809 0.2479 ( 3238 PWs) bands (ev): -24.5382 -24.5382 -20.3382 -20.3356 -20.1669 -20.1642 -20.1536 -20.1535 -9.1499 -9.1495 -6.9337 -6.9271 -6.5831 -6.5781 -6.5679 -6.5660 -4.2978 -4.2977 -4.0164 -4.0157 -4.0083 -4.0083 -3.2112 -3.2106 -3.1899 -3.1898 -1.7814 -1.7808 -1.7660 -1.7659 -1.2182 -1.2179 7.6034 7.6036 8.0588 8.0589 8.5748 8.5752 k = 0.4821 0.2784 0.2624 ( 3238 PWs) bands (ev): -24.5379 -24.5379 -20.3392 -20.3358 -20.1676 -20.1640 -20.1538 -20.1538 -9.1427 -9.1421 -6.9466 -6.9384 -6.5789 -6.5739 -6.5621 -6.5583 -4.3008 -4.3006 -4.0168 -4.0161 -4.0044 -4.0043 -3.2138 -3.2130 -3.1909 -3.1909 -1.7854 -1.7847 -1.7677 -1.7676 -1.2244 -1.2240 7.6164 7.6167 8.0655 8.0655 8.5818 8.5824 k = 0.4777 0.2758 0.2770 ( 3242 PWs) bands (ev): -24.5375 -24.5375 -20.3404 -20.3362 -20.1684 -20.1638 -20.1542 -20.1540 -9.1335 -9.1328 -6.9621 -6.9525 -6.5737 -6.5691 -6.5547 -6.5490 -4.3045 -4.3042 -4.0176 -4.0167 -3.9992 -3.9991 -3.2175 -3.2166 -3.1919 -3.1917 -1.7909 -1.7900 -1.7693 -1.7691 -1.2322 -1.2318 7.6329 7.6333 8.0739 8.0740 8.5908 8.5915 k = 0.4732 0.2732 0.2916 ( 3242 PWs) bands (ev): -24.5370 -24.5370 -20.3418 -20.3368 -20.1692 -20.1638 -20.1546 -20.1543 -9.1223 -9.1215 -6.9799 -6.9691 -6.5677 -6.5635 -6.5460 -6.5386 -4.3087 -4.3084 -4.0186 -4.0176 -3.9931 -3.9929 -3.2227 -3.2217 -3.1927 -3.1923 -1.7976 -1.7967 -1.7709 -1.7706 -1.2415 -1.2410 7.6528 7.6532 8.0842 8.0843 8.6016 8.6025 k = 0.4688 0.2706 0.3062 ( 3240 PWs) bands (ev): -24.5364 -24.5364 -20.3433 -20.3375 -20.1701 -20.1637 -20.1551 -20.1547 -9.1092 -9.1083 -6.9995 -6.9878 -6.5609 -6.5571 -6.5363 -6.5274 -4.3135 -4.3131 -4.0196 -4.0185 -3.9862 -3.9859 -3.2293 -3.2283 -3.1932 -3.1927 -1.8054 -1.8044 -1.7726 -1.7721 -1.2523 -1.2517 7.6759 7.6763 8.0962 8.0963 8.6142 8.6152 k = 0.4643 0.2681 0.3208 ( 3246 PWs) bands (ev): -24.5357 -24.5357 -20.3449 -20.3385 -20.1711 -20.1637 -20.1556 -20.1551 -9.0943 -9.0933 -7.0207 -7.0083 -6.5534 -6.5499 -6.5258 -6.5158 -4.3186 -4.3182 -4.0208 -4.0195 -3.9785 -3.9782 -3.2375 -3.2365 -3.1935 -3.1929 -1.8140 -1.8129 -1.7743 -1.7737 -1.2644 -1.2637 7.7019 7.7024 8.1098 8.1100 8.6284 8.6296 k = 0.4598 0.2655 0.3353 ( 3248 PWs) bands (ev): -24.5350 -24.5349 -20.3467 -20.3396 -20.1720 -20.1638 -20.1562 -20.1555 -9.0777 -9.0766 -7.0433 -7.0304 -6.5452 -6.5419 -6.5147 -6.5039 -4.3240 -4.3235 -4.0219 -4.0205 -3.9703 -3.9700 -3.2473 -3.2462 -3.1938 -3.1929 -1.8231 -1.8220 -1.7762 -1.7755 -1.2777 -1.2769 7.7306 7.7311 8.1251 8.1253 8.6441 8.6455 k = 0.4554 0.2629 0.3499 ( 3246 PWs) bands (ev): -24.5341 -24.5341 -20.3486 -20.3408 -20.1730 -20.1639 -20.1568 -20.1559 -9.0594 -9.0582 -7.0670 -7.0537 -6.5363 -6.5331 -6.5034 -6.4918 -4.3295 -4.3290 -4.0231 -4.0215 -3.9617 -3.9613 -3.2586 -3.2575 -3.1940 -3.1930 -1.8325 -1.8313 -1.7783 -1.7774 -1.2920 -1.2911 7.7618 7.7623 8.1419 8.1422 8.6612 8.6628 k = 0.4509 0.2603 0.3645 ( 3240 PWs) bands (ev): -24.5333 -24.5333 -20.3506 -20.3422 -20.1740 -20.1641 -20.1575 -20.1563 -9.0396 -9.0383 -7.0917 -7.0781 -6.5268 -6.5237 -6.4919 -6.4798 -4.3352 -4.3347 -4.0241 -4.0224 -3.9528 -3.9523 -3.2714 -3.2703 -3.1944 -3.1933 -1.8418 -1.8406 -1.7807 -1.7797 -1.3071 -1.3061 7.7950 7.7955 8.1601 8.1605 8.6794 8.6813 k = 0.4464 0.2577 0.3791 ( 3237 PWs) bands (ev): -24.5324 -24.5324 -20.3527 -20.3438 -20.1750 -20.1642 -20.1582 -20.1567 -9.0184 -9.0170 -7.1172 -7.1034 -6.5167 -6.5137 -6.4803 -6.4678 -4.3409 -4.3403 -4.0250 -4.0232 -3.9436 -3.9431 -3.2857 -3.2845 -3.1950 -3.1937 -1.8509 -1.8496 -1.7834 -1.7823 -1.3229 -1.3217 7.8300 7.8304 8.1797 8.1802 8.6986 8.7007 k = 0.4420 0.2552 0.3937 ( 3235 PWs) bands (ev): -24.5314 -24.5314 -20.3548 -20.3455 -20.1760 -20.1645 -20.1589 -20.1572 -8.9959 -8.9944 -7.1433 -7.1294 -6.5061 -6.5032 -6.4688 -6.4561 -4.3466 -4.3460 -4.0257 -4.0238 -3.9345 -3.9339 -3.3014 -3.3002 -3.1958 -3.1943 -1.8595 -1.8581 -1.7865 -1.7852 -1.3391 -1.3378 7.8664 7.8666 8.2006 8.2013 8.7186 8.7210 k = 0.4375 0.2526 0.4082 ( 3239 PWs) bands (ev): -24.5305 -24.5304 -20.3571 -20.3473 -20.1769 -20.1647 -20.1596 -20.1576 -8.9723 -8.9708 -7.1700 -7.1559 -6.4951 -6.4922 -6.4574 -6.4445 -4.3521 -4.3515 -4.0261 -4.0241 -3.9254 -3.9248 -3.3185 -3.3173 -3.1969 -3.1954 -1.8673 -1.8659 -1.7899 -1.7886 -1.3556 -1.3542 7.9035 7.9036 8.2226 8.2237 8.7391 8.7417 k = 0.4330 0.2500 0.4228 ( 3237 PWs) bands (ev): -24.5295 -24.5294 -20.3594 -20.3492 -20.1778 -20.1649 -20.1602 -20.1581 -8.9478 -8.9463 -7.1969 -7.1828 -6.4838 -6.4808 -6.4462 -6.4332 -4.3574 -4.3568 -4.0263 -4.0241 -3.9166 -3.9159 -3.3369 -3.3356 -3.1985 -3.1968 -1.8742 -1.8728 -1.7938 -1.7923 -1.3721 -1.3706 7.9409 7.9411 8.2459 8.2473 8.7598 8.7628 k = 0.4286 0.2474 0.4374 ( 3236 PWs) bands (ev): -24.5284 -24.5284 -20.3617 -20.3512 -20.1786 -20.1652 -20.1609 -20.1585 -8.9226 -8.9210 -7.2240 -7.2099 -6.4722 -6.4691 -6.4353 -6.4223 -4.3625 -4.3619 -4.0260 -4.0237 -3.9082 -3.9075 -3.3563 -3.3550 -3.2005 -3.1987 -1.8800 -1.8785 -1.7982 -1.7966 -1.3885 -1.3868 7.9779 7.9784 8.2702 8.2721 8.7807 8.7840 k = 0.4241 0.2449 0.4520 ( 3236 PWs) bands (ev): -24.5274 -24.5274 -20.3640 -20.3533 -20.1794 -20.1655 -20.1615 -20.1589 -8.8969 -8.8953 -7.2511 -7.2370 -6.4605 -6.4573 -6.4245 -6.4116 -4.3673 -4.3666 -4.0252 -4.0229 -3.9005 -3.8997 -3.3765 -3.3752 -3.2031 -3.2012 -1.8845 -1.8830 -1.8030 -1.8013 -1.4045 -1.4027 8.0141 8.0150 8.2956 8.2981 8.8014 8.8051 k = 0.4196 0.2423 0.4666 ( 3236 PWs) bands (ev): -24.5264 -24.5264 -20.3663 -20.3554 -20.1801 -20.1658 -20.1621 -20.1593 -8.8709 -8.8693 -7.2780 -7.2640 -6.4488 -6.4454 -6.4141 -6.4013 -4.3718 -4.3710 -4.0240 -4.0216 -3.8936 -3.8928 -3.3972 -3.3958 -3.2064 -3.2043 -1.8877 -1.8861 -1.8082 -1.8065 -1.4199 -1.4180 8.0487 8.0501 8.3220 8.3253 8.8219 8.8259 k = 0.4152 0.2397 0.4811 ( 3241 PWs) bands (ev): -24.5255 -24.5255 -20.3685 -20.3575 -20.1807 -20.1662 -20.1627 -20.1598 -8.8450 -8.8434 -7.3046 -7.2906 -6.4371 -6.4335 -6.4040 -6.3914 -4.3758 -4.3751 -4.0222 -4.0197 -3.8880 -3.8871 -3.4180 -3.4166 -3.2103 -3.2081 -1.8895 -1.8879 -1.8139 -1.8121 -1.4345 -1.4326 8.0812 8.0832 8.3493 8.3535 8.8421 8.8464 k = 0.4107 0.2371 0.4957 ( 3241 PWs) bands (ev): -24.5245 -24.5245 -20.3707 -20.3596 -20.1813 -20.1665 -20.1632 -20.1602 -8.8193 -8.8177 -7.3306 -7.3166 -6.4256 -6.4218 -6.3942 -6.3819 -4.3794 -4.3786 -4.0197 -4.0171 -3.8837 -3.8828 -3.4384 -3.4370 -3.2149 -3.2127 -1.8898 -1.8881 -1.8200 -1.8182 -1.4483 -1.4462 8.1110 8.1136 8.3773 8.3825 8.8619 8.8667 k = 0.4062 0.2345 0.5103 ( 3244 PWs) bands (ev): -24.5237 -24.5236 -20.3728 -20.3616 -20.1817 -20.1669 -20.1636 -20.1605 -8.7943 -8.7927 -7.3558 -7.3419 -6.4144 -6.4103 -6.3847 -6.3728 -4.3824 -4.3816 -4.0166 -4.0139 -3.8813 -3.8804 -3.4579 -3.4565 -3.2203 -3.2180 -1.8886 -1.8868 -1.8264 -1.8246 -1.4610 -1.4589 8.1375 8.1407 8.4057 8.4120 8.8817 8.8868 k = 0.4018 0.2320 0.5249 ( 3234 PWs) bands (ev): -24.5228 -24.5228 -20.3748 -20.3636 -20.1821 -20.1672 -20.1640 -20.1609 -8.7702 -8.7687 -7.3798 -7.3661 -6.4036 -6.3992 -6.3757 -6.3642 -4.3849 -4.3841 -4.0127 -4.0099 -3.8810 -3.8801 -3.4759 -3.4745 -3.2266 -3.2241 -1.8859 -1.8840 -1.8329 -1.8312 -1.4726 -1.4704 8.1606 8.1643 8.4341 8.4413 8.9017 8.9070 k = 0.3973 0.2294 0.5395 ( 3232 PWs) bands (ev): -24.5220 -24.5220 -20.3766 -20.3654 -20.1824 -20.1676 -20.1643 -20.1612 -8.7475 -8.7460 -7.4026 -7.3890 -6.3933 -6.3886 -6.3671 -6.3561 -4.3867 -4.3859 -4.0080 -4.0052 -3.8833 -3.8824 -3.4919 -3.4904 -3.2336 -3.2311 -1.8819 -1.8798 -1.8395 -1.8379 -1.4831 -1.4809 8.1798 8.1840 8.4616 8.4698 8.9221 8.9274 k = 0.3929 0.2268 0.5541 ( 3232 PWs) bands (ev): -24.5213 -24.5213 -20.3782 -20.3671 -20.1826 -20.1679 -20.1645 -20.1615 -8.7265 -8.7251 -7.4237 -7.4103 -6.3837 -6.3786 -6.3589 -6.3486 -4.3879 -4.3870 -4.0025 -3.9996 -3.8884 -3.8874 -3.5052 -3.5037 -3.2415 -3.2390 -1.8767 -1.8742 -1.8457 -1.8446 -1.4923 -1.4901 8.1950 8.1995 8.4876 8.4965 8.9431 8.9476 k = 0.3884 0.2242 0.5686 ( 3228 PWs) bands (ev): -24.5207 -24.5207 -20.3796 -20.3686 -20.1828 -20.1682 -20.1647 -20.1618 -8.7076 -8.7063 -7.4429 -7.4296 -6.3749 -6.3693 -6.3513 -6.3416 -4.3883 -4.3874 -3.9962 -3.9932 -3.8964 -3.8954 -3.5156 -3.5142 -3.2503 -3.2477 -1.8710 -1.8676 -1.8509 -1.8508 -1.5004 -1.4982 8.2062 8.2109 8.5112 8.5204 8.9643 8.9666 k = 0.3839 0.2217 0.5832 ( 3230 PWs) bands (ev): -24.5202 -24.5202 -20.3808 -20.3700 -20.1828 -20.1686 -20.1649 -20.1621 -8.6914 -8.6901 -7.4599 -7.4468 -6.3668 -6.3608 -6.3443 -6.3353 -4.3879 -4.3870 -3.9890 -3.9860 -3.9071 -3.9062 -3.5229 -3.5214 -3.2599 -3.2572 -1.8674 -1.8620 -1.8542 -1.8524 -1.5074 -1.5052 8.2133 8.2179 8.5314 8.5405 8.9812 8.9844 k = 0.3795 0.2191 0.5978 ( 3236 PWs) bands (ev): -24.5198 -24.5198 -20.3817 -20.3711 -20.1828 -20.1689 -20.1650 -20.1623 -8.6780 -8.6769 -7.4743 -7.4614 -6.3597 -6.3532 -6.3380 -6.3297 -4.3866 -4.3858 -3.9810 -3.9779 -3.9204 -3.9195 -3.5270 -3.5256 -3.2703 -3.2675 -1.8692 -1.8648 -1.8477 -1.8468 -1.5133 -1.5111 8.2160 8.2204 8.5475 8.5560 8.9884 8.9995 k = 0.3750 0.2165 0.6124 ( 3238 PWs) bands (ev): -24.5195 -24.5195 -20.3824 -20.3719 -20.1827 -20.1692 -20.1650 -20.1625 -8.6681 -8.6669 -7.4859 -7.4733 -6.3535 -6.3466 -6.3324 -6.3248 -4.3845 -4.3836 -3.9722 -3.9691 -3.9356 -3.9347 -3.5281 -3.5268 -3.2813 -3.2785 -1.8729 -1.8694 -1.8375 -1.8374 -1.5182 -1.5160 8.2141 8.2183 8.5588 8.5662 8.9890 9.0060 k = 0.6250-0.0722 0.4082 ( 3238 PWs) bands (ev): -24.5195 -24.5195 -20.3824 -20.3719 -20.1828 -20.1692 -20.1650 -20.1625 -8.6681 -8.6669 -7.4859 -7.4733 -6.3535 -6.3466 -6.3324 -6.3249 -4.3845 -4.3836 -3.9722 -3.9691 -3.9356 -3.9347 -3.5281 -3.5268 -3.2813 -3.2785 -1.8729 -1.8694 -1.8376 -1.8374 -1.5181 -1.5160 8.2141 8.2183 8.5588 8.5662 8.9890 9.0060 k = 0.6172-0.0857 0.4082 ( 3230 PWs) bands (ev): -24.5191 -24.5191 -20.3832 -20.3731 -20.1825 -20.1696 -20.1650 -20.1628 -8.6547 -8.6537 -7.5028 -7.4908 -6.3439 -6.3364 -6.3234 -6.3171 -4.3794 -4.3786 -3.9650 -3.9642 -3.9540 -3.9508 -3.5285 -3.5272 -3.3014 -3.2985 -1.8799 -1.8770 -1.8179 -1.8176 -1.5257 -1.5236 8.2057 8.2093 8.5710 8.5763 8.9852 9.0064 k = 0.6094-0.0992 0.4082 ( 3234 PWs) bands (ev): -24.5188 -24.5188 -20.3838 -20.3742 -20.1822 -20.1701 -20.1650 -20.1630 -8.6433 -8.6423 -7.5182 -7.5067 -6.3348 -6.3268 -6.3147 -6.3096 -4.3736 -4.3727 -3.9908 -3.9901 -3.9378 -3.9345 -3.5303 -3.5290 -3.3219 -3.3190 -1.8868 -1.8841 -1.7969 -1.7965 -1.5329 -1.5309 8.1957 8.1987 8.5770 8.5802 8.9840 9.0072 k = 0.6016-0.1128 0.4082 ( 3246 PWs) bands (ev): -24.5185 -24.5185 -20.3843 -20.3751 -20.1819 -20.1705 -20.1649 -20.1632 -8.6337 -8.6329 -7.5319 -7.5210 -6.3262 -6.3179 -6.3062 -6.3021 -4.3671 -4.3663 -4.0164 -4.0157 -3.9202 -3.9169 -3.5333 -3.5320 -3.3427 -3.3397 -1.8931 -1.8907 -1.7752 -1.7747 -1.5397 -1.5379 8.1848 8.1873 8.5770 8.5785 8.9875 9.0120 k = 0.5938-0.1263 0.4082 ( 3250 PWs) bands (ev): -24.5183 -24.5183 -20.3846 -20.3759 -20.1816 -20.1710 -20.1649 -20.1635 -8.6259 -8.6251 -7.5439 -7.5337 -6.3181 -6.3096 -6.2982 -6.2949 -4.3601 -4.3593 -4.0407 -4.0401 -3.9021 -3.8987 -3.5373 -3.5360 -3.3638 -3.3608 -1.8989 -1.8967 -1.7531 -1.7526 -1.5462 -1.5445 8.1734 8.1755 8.5720 8.5722 8.9956 9.0208 k = 0.5859-0.1398 0.4082 ( 3254 PWs) bands (ev): -24.5181 -24.5181 -20.3848 -20.3767 -20.1812 -20.1714 -20.1648 -20.1636 -8.6197 -8.6190 -7.5544 -7.5449 -6.3104 -6.3020 -6.2905 -6.2879 -4.3528 -4.3520 -4.0637 -4.0631 -3.8835 -3.8801 -3.5420 -3.5408 -3.3851 -3.3821 -1.9041 -1.9021 -1.7311 -1.7306 -1.5523 -1.5507 8.1619 8.1637 8.5624 8.5630 9.0077 9.0332 k = 0.5781-0.1534 0.4082 ( 3258 PWs) bands (ev): -24.5180 -24.5180 -20.3849 -20.3774 -20.1807 -20.1719 -20.1647 -20.1638 -8.6149 -8.6143 -7.5634 -7.5546 -6.3031 -6.2951 -6.2834 -6.2813 -4.3453 -4.3446 -4.0852 -4.0846 -3.8645 -3.8610 -3.5474 -3.5462 -3.4067 -3.4036 -1.9087 -1.9069 -1.7095 -1.7091 -1.5579 -1.5565 8.1506 8.1521 8.5503 8.5514 9.0230 9.0484 k = 0.5703-0.1669 0.4082 ( 3262 PWs) bands (ev): -24.5179 -24.5179 -20.3849 -20.3780 -20.1803 -20.1723 -20.1646 -20.1639 -8.6114 -8.6108 -7.5709 -7.5629 -6.2964 -6.2889 -6.2767 -6.2750 -4.3379 -4.3373 -4.1050 -4.1045 -3.8452 -3.8416 -3.5531 -3.5520 -3.4283 -3.4252 -1.9129 -1.9112 -1.6888 -1.6885 -1.5631 -1.5618 8.1398 8.1410 8.5370 8.5383 9.0406 9.0656 k = 0.5625-0.1804 0.4082 ( 3250 PWs) bands (ev): -24.5178 -24.5178 -20.3847 -20.3786 -20.1798 -20.1727 -20.1645 -20.1640 -8.6089 -8.6084 -7.5771 -7.5699 -6.2902 -6.2833 -6.2707 -6.2693 -4.3307 -4.3301 -4.1231 -4.1226 -3.8255 -3.8219 -3.5590 -3.5579 -3.4499 -3.4469 -1.9165 -1.9150 -1.6693 -1.6690 -1.5678 -1.5667 8.1296 8.1306 8.5232 8.5246 9.0596 9.0839 k = 0.5547-0.1940 0.4082 ( 3246 PWs) bands (ev): -24.5178 -24.5178 -20.3846 -20.3791 -20.1794 -20.1732 -20.1644 -20.1641 -8.6072 -8.6068 -7.5821 -7.5757 -6.2845 -6.2784 -6.2653 -6.2641 -4.3238 -4.3233 -4.1394 -4.1389 -3.8057 -3.8021 -3.5649 -3.5637 -3.4715 -3.4685 -1.9196 -1.9183 -1.6513 -1.6511 -1.5719 -1.5710 8.1202 8.1210 8.5097 8.5110 9.0793 9.1027 k = 0.5469-0.2075 0.4082 ( 3256 PWs) bands (ev): -24.5177 -24.5177 -20.3843 -20.3796 -20.1789 -20.1736 -20.1644 -20.1641 -8.6062 -8.6058 -7.5861 -7.5806 -6.2795 -6.2741 -6.2605 -6.2595 -4.3175 -4.3171 -4.1537 -4.1533 -3.7858 -3.7822 -3.5705 -3.5693 -3.4928 -3.4899 -1.9222 -1.9211 -1.6351 -1.6351 -1.5755 -1.5748 8.1117 8.1124 8.4970 8.4983 9.0990 9.1212 k = 0.5391-0.2210 0.4082 ( 3262 PWs) bands (ev): -24.5177 -24.5177 -20.3841 -20.3801 -20.1784 -20.1740 -20.1643 -20.1641 -8.6057 -8.6054 -7.5891 -7.5845 -6.2750 -6.2706 -6.2564 -6.2556 -4.3118 -4.3115 -4.1660 -4.1656 -3.7660 -3.7624 -3.5758 -3.5746 -3.5136 -3.5109 -1.9244 -1.9235 -1.6211 -1.6211 -1.5784 -1.5779 8.1043 8.1048 8.4857 8.4868 9.1179 9.1385 k = 0.5312-0.2345 0.4082 ( 3266 PWs) bands (ev): -24.5177 -24.5177 -20.3837 -20.3805 -20.1779 -20.1744 -20.1642 -20.1642 -8.6055 -8.6053 -7.5914 -7.5876 -6.2713 -6.2677 -6.2530 -6.2523 -4.3070 -4.3067 -4.1762 -4.1758 -3.7466 -3.7432 -3.5806 -3.5793 -3.5335 -3.5310 -1.9262 -1.9254 -1.6097 -1.6094 -1.5806 -1.5804 8.0981 8.0985 8.4761 8.4769 9.1352 9.1536 k = 0.5234-0.2481 0.4082 ( 3266 PWs) bands (ev): -24.5177 -24.5177 -20.3834 -20.3810 -20.1775 -20.1748 -20.1642 -20.1642 -8.6055 -8.6053 -7.5929 -7.5901 -6.2682 -6.2655 -6.2503 -6.2498 -4.3031 -4.3029 -4.1841 -4.1838 -3.7282 -3.7250 -3.5851 -3.5836 -3.5515 -3.5496 -1.9275 -1.9269 -1.6010 -1.6006 -1.5819 -1.5819 8.0932 8.0935 8.4683 8.4690 9.1502 9.1652 k = 0.5156-0.2616 0.4082 ( 3262 PWs) bands (ev): -24.5177 -24.5177 -20.3830 -20.3814 -20.1770 -20.1753 -20.1642 -20.1642 -8.6056 -8.6055 -7.5938 -7.5919 -6.2659 -6.2641 -6.2483 -6.2480 -4.3002 -4.3001 -4.1898 -4.1896 -3.7117 -3.7091 -3.5898 -3.5879 -3.5661 -3.5651 -1.9284 -1.9280 -1.5954 -1.5949 -1.5823 -1.5820 8.0897 8.0899 8.4627 8.4632 9.1615 9.1710 k = 0.5078-0.2751 0.4082 ( 3258 PWs) bands (ev): -24.5177 -24.5177 -20.3826 -20.3818 -20.1766 -20.1757 -20.1642 -20.1642 -8.6057 -8.6056 -7.5941 -7.5931 -6.2643 -6.2634 -6.2471 -6.2469 -4.2984 -4.2984 -4.1933 -4.1931 -3.6992 -3.6976 -3.5945 -3.5929 -3.5748 -3.5746 -1.9289 -1.9287 -1.5928 -1.5925 -1.5815 -1.5813 8.0875 8.0876 8.4593 8.4596 9.1683 9.1729 k = 0.5000-0.2887 0.4082 ( 3250 PWs) bands (ev): -24.5177 -24.5177 -20.3822 -20.3822 -20.1761 -20.1761 -20.1642 -20.1642 -8.6057 -8.6057 -7.5939 -7.5939 -6.2635 -6.2635 -6.2466 -6.2466 -4.2978 -4.2978 -4.1944 -4.1944 -3.6937 -3.6937 -3.5963 -3.5963 -3.5774 -3.5774 -1.9290 -1.9290 -1.5920 -1.5920 -1.5809 -1.5809 8.0869 8.0869 8.4583 8.4583 9.1718 9.1718 Writing output data file SO4.save init_run : 0.66s CPU 0.42s WALL ( 1 calls) electrons : 314.09s CPU 217.92s WALL ( 1 calls) Called by init_run: wfcinit : 0.03s CPU 0.03s WALL ( 1 calls) potinit : 0.16s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 314.08s CPU 217.91s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.12s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.29s WALL ( 301 calls) cegterg : 293.88s CPU 206.03s WALL ( 850 calls) Called by sum_band: Called by *egterg: h_psi : 188.56s CPU 115.24s WALL ( 15708 calls) s_psi : 4.49s CPU 3.08s WALL ( 15708 calls) g_psi : 0.32s CPU 0.21s WALL ( 14557 calls) cdiaghg : 96.96s CPU 81.56s WALL ( 14858 calls) cegterg:over : 7.82s CPU 5.44s WALL ( 14557 calls) cegterg:upda : 6.65s CPU 4.98s WALL ( 14557 calls) cegterg:last : 2.80s CPU 2.09s WALL ( 1799 calls) cdiaghg:chol : 5.08s CPU 4.28s WALL ( 14858 calls) cdiaghg:inve : 2.92s CPU 2.25s WALL ( 14858 calls) cdiaghg:para : 5.26s CPU 4.47s WALL ( 29716 calls) Called by h_psi: h_psi:vloc : 176.26s CPU 106.61s WALL ( 15708 calls) h_psi:vnl : 12.04s CPU 8.45s WALL ( 15708 calls) add_vuspsi : 6.29s CPU 4.31s WALL ( 15708 calls) General routines calbec : 5.68s CPU 4.09s WALL ( 15708 calls) fft : 0.06s CPU 0.02s WALL ( 19 calls) ffts : 0.01s CPU 0.01s WALL ( 4 calls) fftw : 166.33s CPU 99.95s WALL ( 823868 calls) interpolate : 0.02s CPU 0.01s WALL ( 4 calls) davcio : 0.36s CPU 0.46s WALL ( 602 calls) Parallel routines fft_scatter : 59.66s CPU 40.28s WALL ( 823891 calls) PWSCF : 5m24.49s CPU 3m57.58s WALL This run was terminated on: 4:44:28 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=