Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:42:17 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: ./CsClO4.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 70 69 19 2324 2276 333 Max 71 70 20 2328 2290 337 Sum 2527 2503 685 83731 82243 12039 bravais-lattice index = 14 lattice parameter (alat) = 10.6365 a.u. unit-cell volume = 850.8945 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.636455 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 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 PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Cs 9.00 132.90550 Cs( 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= 267 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037453 k( 2) = ( 0.0125000 -0.0072169 0.0102062), wk = 0.0037453 k( 3) = ( 0.0250000 -0.0144338 0.0204124), wk = 0.0037453 k( 4) = ( 0.0375000 -0.0216506 0.0306186), wk = 0.0037453 k( 5) = ( 0.0500000 -0.0288675 0.0408248), wk = 0.0037453 k( 6) = ( 0.0625000 -0.0360844 0.0510310), wk = 0.0037453 k( 7) = ( 0.0750000 -0.0433013 0.0612372), wk = 0.0037453 k( 8) = ( 0.0875000 -0.0505181 0.0714435), wk = 0.0037453 k( 9) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0037453 k( 10) = ( 0.1125000 -0.0649519 0.0918559), wk = 0.0037453 k( 11) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0037453 k( 12) = ( 0.1375000 -0.0793857 0.1122683), wk = 0.0037453 k( 13) = ( 0.1500000 -0.0866025 0.1224745), wk = 0.0037453 k( 14) = ( 0.1625000 -0.0938194 0.1326807), wk = 0.0037453 k( 15) = ( 0.1750000 -0.1010363 0.1428869), wk = 0.0037453 k( 16) = ( 0.1875000 -0.1082532 0.1530931), wk = 0.0037453 k( 17) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0037453 k( 18) = ( 0.2125000 -0.1226869 0.1735055), wk = 0.0037453 k( 19) = ( 0.2250000 -0.1299038 0.1837117), wk = 0.0037453 k( 20) = ( 0.2375000 -0.1371207 0.1939179), wk = 0.0037453 k( 21) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0037453 k( 22) = ( 0.2625000 -0.1515544 0.2143304), wk = 0.0037453 k( 23) = ( 0.2750000 -0.1587713 0.2245366), wk = 0.0037453 k( 24) = ( 0.2875000 -0.1659882 0.2347428), wk = 0.0037453 k( 25) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0037453 k( 26) = ( 0.3125000 -0.1804220 0.2551552), wk = 0.0037453 k( 27) = ( 0.3250000 -0.1876388 0.2653614), wk = 0.0037453 k( 28) = ( 0.3375000 -0.1948557 0.2755676), wk = 0.0037453 k( 29) = ( 0.3500000 -0.2020726 0.2857738), wk = 0.0037453 k( 30) = ( 0.3625000 -0.2092895 0.2959800), wk = 0.0037453 k( 31) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0037453 k( 32) = ( 0.3875000 -0.2237232 0.3163924), wk = 0.0037453 k( 33) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0037453 k( 34) = ( 0.4125000 -0.2381570 0.3368048), wk = 0.0037453 k( 35) = ( 0.4250000 -0.2453739 0.3470110), wk = 0.0037453 k( 36) = ( 0.4375000 -0.2525907 0.3572173), wk = 0.0037453 k( 37) = ( 0.4500000 -0.2598076 0.3674235), wk = 0.0037453 k( 38) = ( 0.4625000 -0.2670245 0.3776297), wk = 0.0037453 k( 39) = ( 0.4750000 -0.2742414 0.3878359), wk = 0.0037453 k( 40) = ( 0.4875000 -0.2814583 0.3980421), wk = 0.0037453 k( 41) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0037453 k( 42) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0037453 k( 43) = ( 0.5000000 -0.2742414 0.4184545), wk = 0.0037453 k( 44) = ( 0.5000000 -0.2598076 0.4286607), wk = 0.0037453 k( 45) = ( 0.5000000 -0.2453739 0.4388669), wk = 0.0037453 k( 46) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0037453 k( 47) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0037453 k( 48) = ( 0.5000000 -0.2020726 0.4694855), wk = 0.0037453 k( 49) = ( 0.5000000 -0.1876388 0.4796917), wk = 0.0037453 k( 50) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0037453 k( 51) = ( 0.5000000 -0.1587713 0.5001042), wk = 0.0037453 k( 52) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0037453 k( 53) = ( 0.5000000 -0.1299038 0.5205166), wk = 0.0037453 k( 54) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0037453 k( 55) = ( 0.5000000 -0.1010363 0.5409290), wk = 0.0037453 k( 56) = ( 0.5000000 -0.0866025 0.5511352), wk = 0.0037453 k( 57) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0037453 k( 58) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0037453 k( 59) = ( 0.5000000 -0.0433013 0.5817538), wk = 0.0037453 k( 60) = ( 0.5000000 -0.0288675 0.5919600), wk = 0.0037453 k( 61) = ( 0.5000000 -0.0144338 0.6021662), wk = 0.0037453 k( 62) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0037453 k( 63) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0037453 k( 64) = ( 0.4910714 0.0154647 0.6123724), wk = 0.0037453 k( 65) = ( 0.4821429 0.0309295 0.6123724), wk = 0.0037453 k( 66) = ( 0.4732143 0.0463942 0.6123724), wk = 0.0037453 k( 67) = ( 0.4642857 0.0618590 0.6123724), wk = 0.0037453 k( 68) = ( 0.4553571 0.0773237 0.6123724), wk = 0.0037453 k( 69) = ( 0.4464286 0.0927884 0.6123724), wk = 0.0037453 k( 70) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0037453 k( 71) = ( 0.4285714 0.1237179 0.6123724), wk = 0.0037453 k( 72) = ( 0.4196429 0.1391826 0.6123724), wk = 0.0037453 k( 73) = ( 0.4107143 0.1546474 0.6123724), wk = 0.0037453 k( 74) = ( 0.4017857 0.1701121 0.6123724), wk = 0.0037453 k( 75) = ( 0.3928571 0.1855769 0.6123724), wk = 0.0037453 k( 76) = ( 0.3839286 0.2010416 0.6123724), wk = 0.0037453 k( 77) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0037453 k( 78) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0037453 k( 79) = ( 0.3660714 0.2113514 0.5977921), wk = 0.0037453 k( 80) = ( 0.3571429 0.2061965 0.5832118), wk = 0.0037453 k( 81) = ( 0.3482143 0.2010416 0.5686315), wk = 0.0037453 k( 82) = ( 0.3392857 0.1958867 0.5540513), wk = 0.0037453 k( 83) = ( 0.3303571 0.1907318 0.5394710), wk = 0.0037453 k( 84) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0037453 k( 85) = ( 0.3125000 0.1804220 0.5103104), wk = 0.0037453 k( 86) = ( 0.3035714 0.1752670 0.4957301), wk = 0.0037453 k( 87) = ( 0.2946429 0.1701121 0.4811498), wk = 0.0037453 k( 88) = ( 0.2857143 0.1649572 0.4665695), wk = 0.0037453 k( 89) = ( 0.2767857 0.1598023 0.4519892), wk = 0.0037453 k( 90) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0037453 k( 91) = ( 0.2589286 0.1494925 0.4228286), wk = 0.0037453 k( 92) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0037453 k( 93) = ( 0.2410714 0.1391827 0.3936680), wk = 0.0037453 k( 94) = ( 0.2321429 0.1340277 0.3790877), wk = 0.0037453 k( 95) = ( 0.2232143 0.1288728 0.3645074), wk = 0.0037453 k( 96) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0037453 k( 97) = ( 0.2053571 0.1185630 0.3353468), wk = 0.0037453 k( 98) = ( 0.1964286 0.1134081 0.3207665), wk = 0.0037453 k( 99) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0037453 k( 100) = ( 0.1785714 0.1030983 0.2916059), wk = 0.0037453 k( 101) = ( 0.1696429 0.0979434 0.2770256), wk = 0.0037453 k( 102) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0037453 k( 103) = ( 0.1517857 0.0876335 0.2478650), wk = 0.0037453 k( 104) = ( 0.1428571 0.0824786 0.2332847), wk = 0.0037453 k( 105) = ( 0.1339286 0.0773237 0.2187044), wk = 0.0037453 k( 106) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0037453 k( 107) = ( 0.1160714 0.0670139 0.1895439), wk = 0.0037453 k( 108) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0037453 k( 109) = ( 0.0982143 0.0567040 0.1603833), wk = 0.0037453 k( 110) = ( 0.0892857 0.0515491 0.1458030), wk = 0.0037453 k( 111) = ( 0.0803571 0.0463942 0.1312227), wk = 0.0037453 k( 112) = ( 0.0714286 0.0412393 0.1166424), wk = 0.0037453 k( 113) = ( 0.0625000 0.0360844 0.1020621), wk = 0.0037453 k( 114) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0037453 k( 115) = ( 0.0446429 0.0257746 0.0729015), wk = 0.0037453 k( 116) = ( 0.0357143 0.0206197 0.0583212), wk = 0.0037453 k( 117) = ( 0.0267857 0.0154647 0.0437409), wk = 0.0037453 k( 118) = ( 0.0178571 0.0103098 0.0291606), wk = 0.0037453 k( 119) = ( 0.0089286 0.0051549 0.0145803), wk = 0.0037453 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037453 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037453 k( 122) = ( 0.0142857 0.0082479 0.0058321), wk = 0.0037453 k( 123) = ( 0.0285714 0.0164957 0.0116642), wk = 0.0037453 k( 124) = ( 0.0428571 0.0247436 0.0174964), wk = 0.0037453 k( 125) = ( 0.0571429 0.0329914 0.0233285), wk = 0.0037453 k( 126) = ( 0.0714286 0.0412393 0.0291606), wk = 0.0037453 k( 127) = ( 0.0857143 0.0494872 0.0349927), wk = 0.0037453 k( 128) = ( 0.1000000 0.0577350 0.0408248), wk = 0.0037453 k( 129) = ( 0.1142857 0.0659829 0.0466569), wk = 0.0037453 k( 130) = ( 0.1285714 0.0742307 0.0524891), wk = 0.0037453 k( 131) = ( 0.1428571 0.0824786 0.0583212), wk = 0.0037453 k( 132) = ( 0.1571429 0.0907265 0.0641533), wk = 0.0037453 k( 133) = ( 0.1714286 0.0989743 0.0699854), wk = 0.0037453 k( 134) = ( 0.1857143 0.1072222 0.0758175), wk = 0.0037453 k( 135) = ( 0.2000000 0.1154701 0.0816497), wk = 0.0037453 k( 136) = ( 0.2142857 0.1237179 0.0874818), wk = 0.0037453 k( 137) = ( 0.2285714 0.1319658 0.0933139), wk = 0.0037453 k( 138) = ( 0.2428571 0.1402136 0.0991460), wk = 0.0037453 k( 139) = ( 0.2571429 0.1484615 0.1049781), wk = 0.0037453 k( 140) = ( 0.2714286 0.1567094 0.1108102), wk = 0.0037453 k( 141) = ( 0.2857143 0.1649572 0.1166424), wk = 0.0037453 k( 142) = ( 0.3000000 0.1732051 0.1224745), wk = 0.0037453 k( 143) = ( 0.3142857 0.1814529 0.1283066), wk = 0.0037453 k( 144) = ( 0.3285714 0.1897008 0.1341387), wk = 0.0037453 k( 145) = ( 0.3428571 0.1979487 0.1399708), wk = 0.0037453 k( 146) = ( 0.3571429 0.2061965 0.1458030), wk = 0.0037453 k( 147) = ( 0.3714286 0.2144444 0.1516351), wk = 0.0037453 k( 148) = ( 0.3857143 0.2226922 0.1574672), wk = 0.0037453 k( 149) = ( 0.4000000 0.2309401 0.1632993), wk = 0.0037453 k( 150) = ( 0.4142857 0.2391880 0.1691314), wk = 0.0037453 k( 151) = ( 0.4285714 0.2474358 0.1749636), wk = 0.0037453 k( 152) = ( 0.4428571 0.2556837 0.1807957), wk = 0.0037453 k( 153) = ( 0.4571429 0.2639316 0.1866278), wk = 0.0037453 k( 154) = ( 0.4714286 0.2721794 0.1924599), wk = 0.0037453 k( 155) = ( 0.4857143 0.2804273 0.1982920), wk = 0.0037453 k( 156) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0037453 k( 157) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0037453 k( 158) = ( 0.5050000 0.2742414 0.2122891), wk = 0.0037453 k( 159) = ( 0.5100000 0.2598076 0.2204541), wk = 0.0037453 k( 160) = ( 0.5150000 0.2453739 0.2286190), wk = 0.0037453 k( 161) = ( 0.5200000 0.2309401 0.2367840), wk = 0.0037453 k( 162) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0037453 k( 163) = ( 0.5300000 0.2020726 0.2531139), wk = 0.0037453 k( 164) = ( 0.5350000 0.1876388 0.2612789), wk = 0.0037453 k( 165) = ( 0.5400000 0.1732051 0.2694439), wk = 0.0037453 k( 166) = ( 0.5450000 0.1587713 0.2776088), wk = 0.0037453 k( 167) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0037453 k( 168) = ( 0.5550000 0.1299038 0.2939388), wk = 0.0037453 k( 169) = ( 0.5600000 0.1154701 0.3021037), wk = 0.0037453 k( 170) = ( 0.5650000 0.1010363 0.3102687), wk = 0.0037453 k( 171) = ( 0.5700000 0.0866025 0.3184337), wk = 0.0037453 k( 172) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0037453 k( 173) = ( 0.5800000 0.0577350 0.3347636), wk = 0.0037453 k( 174) = ( 0.5850000 0.0433013 0.3429286), wk = 0.0037453 k( 175) = ( 0.5900000 0.0288675 0.3510935), wk = 0.0037453 k( 176) = ( 0.5950000 0.0144338 0.3592585), wk = 0.0037453 k( 177) = ( 0.6000000 -0.0000000 0.3674235), wk = 0.0037453 k( 178) = ( 0.6050000 -0.0144338 0.3755884), wk = 0.0037453 k( 179) = ( 0.6100000 -0.0288675 0.3837534), wk = 0.0037453 k( 180) = ( 0.6150000 -0.0433013 0.3919184), wk = 0.0037453 k( 181) = ( 0.6200000 -0.0577350 0.4000833), wk = 0.0037453 k( 182) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0037453 k( 183) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0037453 k( 184) = ( 0.6160714 -0.0670139 0.4228286), wk = 0.0037453 k( 185) = ( 0.6071429 -0.0618590 0.4374089), wk = 0.0037453 k( 186) = ( 0.5982143 -0.0567040 0.4519892), wk = 0.0037453 k( 187) = ( 0.5892857 -0.0515491 0.4665695), wk = 0.0037453 k( 188) = ( 0.5803571 -0.0463942 0.4811498), wk = 0.0037453 k( 189) = ( 0.5714286 -0.0412393 0.4957301), wk = 0.0037453 k( 190) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0037453 k( 191) = ( 0.5535714 -0.0309295 0.5248907), wk = 0.0037453 k( 192) = ( 0.5446429 -0.0257746 0.5394710), wk = 0.0037453 k( 193) = ( 0.5357143 -0.0206197 0.5540512), wk = 0.0037453 k( 194) = ( 0.5267857 -0.0154647 0.5686316), wk = 0.0037453 k( 195) = ( 0.5178571 -0.0103098 0.5832118), wk = 0.0037453 k( 196) = ( 0.5089286 -0.0051549 0.5977921), wk = 0.0037453 k( 197) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0037453 k( 198) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0037453 k( 199) = ( 0.5000000 0.0103098 0.5977921), wk = 0.0037453 k( 200) = ( 0.5000000 0.0206196 0.5832118), wk = 0.0037453 k( 201) = ( 0.5000000 0.0309295 0.5686316), wk = 0.0037453 k( 202) = ( 0.5000000 0.0412393 0.5540512), wk = 0.0037453 k( 203) = ( 0.5000000 0.0515491 0.5394710), wk = 0.0037453 k( 204) = ( 0.5000000 0.0618590 0.5248907), wk = 0.0037453 k( 205) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0037453 k( 206) = ( 0.5000000 0.0824786 0.4957301), wk = 0.0037453 k( 207) = ( 0.5000000 0.0927884 0.4811498), wk = 0.0037453 k( 208) = ( 0.5000000 0.1030983 0.4665695), wk = 0.0037453 k( 209) = ( 0.5000000 0.1134081 0.4519892), wk = 0.0037453 k( 210) = ( 0.5000000 0.1237179 0.4374089), wk = 0.0037453 k( 211) = ( 0.5000000 0.1340277 0.4228286), wk = 0.0037453 k( 212) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0037453 k( 213) = ( 0.5000000 0.1546474 0.3936680), wk = 0.0037453 k( 214) = ( 0.5000000 0.1649572 0.3790877), wk = 0.0037453 k( 215) = ( 0.5000000 0.1752670 0.3645074), wk = 0.0037453 k( 216) = ( 0.5000000 0.1855769 0.3499271), wk = 0.0037453 k( 217) = ( 0.5000000 0.1958867 0.3353468), wk = 0.0037453 k( 218) = ( 0.5000000 0.2061965 0.3207665), wk = 0.0037453 k( 219) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0037453 k( 220) = ( 0.5000000 0.2268162 0.2916059), wk = 0.0037453 k( 221) = ( 0.5000000 0.2371260 0.2770256), wk = 0.0037453 k( 222) = ( 0.5000000 0.2474358 0.2624453), wk = 0.0037453 k( 223) = ( 0.5000000 0.2577457 0.2478650), wk = 0.0037453 k( 224) = ( 0.5000000 0.2680555 0.2332847), wk = 0.0037453 k( 225) = ( 0.5000000 0.2783653 0.2187044), wk = 0.0037453 k( 226) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0037453 k( 227) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0037453 k( 228) = ( 0.4950000 0.2857884 0.2204541), wk = 0.0037453 k( 229) = ( 0.4900000 0.2829016 0.2367840), wk = 0.0037453 k( 230) = ( 0.4850000 0.2800149 0.2531139), wk = 0.0037453 k( 231) = ( 0.4800000 0.2771281 0.2694439), wk = 0.0037453 k( 232) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0037453 k( 233) = ( 0.4700000 0.2713546 0.3021037), wk = 0.0037453 k( 234) = ( 0.4650000 0.2684679 0.3184337), wk = 0.0037453 k( 235) = ( 0.4600000 0.2655811 0.3347636), wk = 0.0037453 k( 236) = ( 0.4550000 0.2626944 0.3510935), wk = 0.0037453 k( 237) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0037453 k( 238) = ( 0.4450000 0.2569209 0.3837534), wk = 0.0037453 k( 239) = ( 0.4400000 0.2540341 0.4000833), wk = 0.0037453 k( 240) = ( 0.4350000 0.2511474 0.4164133), wk = 0.0037453 k( 241) = ( 0.4300000 0.2482606 0.4327432), wk = 0.0037453 k( 242) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0037453 k( 243) = ( 0.4200000 0.2424871 0.4654031), wk = 0.0037453 k( 244) = ( 0.4150000 0.2396004 0.4817330), wk = 0.0037453 k( 245) = ( 0.4100000 0.2367136 0.4980629), wk = 0.0037453 k( 246) = ( 0.4050000 0.2338269 0.5143928), wk = 0.0037453 k( 247) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0037453 k( 248) = ( 0.3950000 0.2280534 0.5470527), wk = 0.0037453 k( 249) = ( 0.3900000 0.2251666 0.5633826), wk = 0.0037453 k( 250) = ( 0.3850000 0.2222799 0.5797126), wk = 0.0037453 k( 251) = ( 0.3800000 0.2193931 0.5960425), wk = 0.0037453 k( 252) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0037453 k( 253) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0037453 k( 254) = ( 0.6160714 -0.0876335 0.4082483), wk = 0.0037453 k( 255) = ( 0.6071429 -0.1030983 0.4082483), wk = 0.0037453 k( 256) = ( 0.5982143 -0.1185630 0.4082483), wk = 0.0037453 k( 257) = ( 0.5892857 -0.1340277 0.4082483), wk = 0.0037453 k( 258) = ( 0.5803571 -0.1494925 0.4082483), wk = 0.0037453 k( 259) = ( 0.5714286 -0.1649572 0.4082483), wk = 0.0037453 k( 260) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0037453 k( 261) = ( 0.5535714 -0.1958867 0.4082483), wk = 0.0037453 k( 262) = ( 0.5446429 -0.2113514 0.4082483), wk = 0.0037453 k( 263) = ( 0.5357143 -0.2268162 0.4082483), wk = 0.0037453 k( 264) = ( 0.5267857 -0.2422809 0.4082483), wk = 0.0037453 k( 265) = ( 0.5178571 -0.2577456 0.4082483), wk = 0.0037453 k( 266) = ( 0.5089286 -0.2732104 0.4082483), wk = 0.0037453 k( 267) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0037453 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037453 k( 2) = ( 0.0125000 -0.0000000 0.0125000), wk = 0.0037453 k( 3) = ( 0.0250000 -0.0000000 0.0250000), wk = 0.0037453 k( 4) = ( 0.0375000 -0.0000000 0.0375000), wk = 0.0037453 k( 5) = ( 0.0500000 -0.0000000 0.0500000), wk = 0.0037453 k( 6) = ( 0.0625000 0.0000000 0.0625000), wk = 0.0037453 k( 7) = ( 0.0750000 -0.0000000 0.0750000), wk = 0.0037453 k( 8) = ( 0.0875000 -0.0000000 0.0875000), wk = 0.0037453 k( 9) = ( 0.1000000 -0.0000000 0.1000000), wk = 0.0037453 k( 10) = ( 0.1125000 -0.0000000 0.1125000), wk = 0.0037453 k( 11) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0037453 k( 12) = ( 0.1375000 -0.0000000 0.1375000), wk = 0.0037453 k( 13) = ( 0.1500000 -0.0000000 0.1500000), wk = 0.0037453 k( 14) = ( 0.1625000 -0.0000000 0.1625000), wk = 0.0037453 k( 15) = ( 0.1750000 -0.0000000 0.1750000), wk = 0.0037453 k( 16) = ( 0.1875000 -0.0000000 0.1875000), wk = 0.0037453 k( 17) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0037453 k( 18) = ( 0.2125000 -0.0000000 0.2125000), wk = 0.0037453 k( 19) = ( 0.2250000 -0.0000000 0.2250000), wk = 0.0037453 k( 20) = ( 0.2375000 -0.0000000 0.2375000), wk = 0.0037453 k( 21) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0037453 k( 22) = ( 0.2625000 -0.0000000 0.2625000), wk = 0.0037453 k( 23) = ( 0.2750000 -0.0000000 0.2750000), wk = 0.0037453 k( 24) = ( 0.2875000 -0.0000000 0.2875000), wk = 0.0037453 k( 25) = ( 0.3000000 -0.0000000 0.3000000), wk = 0.0037453 k( 26) = ( 0.3125000 -0.0000000 0.3125000), wk = 0.0037453 k( 27) = ( 0.3250000 -0.0000000 0.3250000), wk = 0.0037453 k( 28) = ( 0.3375000 -0.0000000 0.3375000), wk = 0.0037453 k( 29) = ( 0.3500000 -0.0000000 0.3500000), wk = 0.0037453 k( 30) = ( 0.3625000 -0.0000000 0.3625000), wk = 0.0037453 k( 31) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0037453 k( 32) = ( 0.3875000 -0.0000000 0.3875000), wk = 0.0037453 k( 33) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0037453 k( 34) = ( 0.4125000 -0.0000000 0.4125000), wk = 0.0037453 k( 35) = ( 0.4250000 -0.0000000 0.4250000), wk = 0.0037453 k( 36) = ( 0.4375000 -0.0000000 0.4375000), wk = 0.0037453 k( 37) = ( 0.4500000 -0.0000000 0.4500000), wk = 0.0037453 k( 38) = ( 0.4625000 -0.0000000 0.4625000), wk = 0.0037453 k( 39) = ( 0.4750000 -0.0000000 0.4750000), wk = 0.0037453 k( 40) = ( 0.4875000 -0.0000000 0.4875000), wk = 0.0037453 k( 41) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0037453 k( 42) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0037453 k( 43) = ( 0.5000000 0.0125000 0.5125000), wk = 0.0037453 k( 44) = ( 0.5000000 0.0250000 0.5250000), wk = 0.0037453 k( 45) = ( 0.5000000 0.0375000 0.5375000), wk = 0.0037453 k( 46) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0037453 k( 47) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0037453 k( 48) = ( 0.5000000 0.0750000 0.5750000), wk = 0.0037453 k( 49) = ( 0.5000000 0.0875000 0.5875000), wk = 0.0037453 k( 50) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0037453 k( 51) = ( 0.5000000 0.1125000 0.6125000), wk = 0.0037453 k( 52) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0037453 k( 53) = ( 0.5000000 0.1375000 0.6375000), wk = 0.0037453 k( 54) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0037453 k( 55) = ( 0.5000000 0.1625000 0.6625000), wk = 0.0037453 k( 56) = ( 0.5000000 0.1750000 0.6750000), wk = 0.0037453 k( 57) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0037453 k( 58) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0037453 k( 59) = ( 0.5000000 0.2125000 0.7125000), wk = 0.0037453 k( 60) = ( 0.5000000 0.2250000 0.7250000), wk = 0.0037453 k( 61) = ( 0.5000000 0.2375000 0.7375000), wk = 0.0037453 k( 62) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0037453 k( 63) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0037453 k( 64) = ( 0.4910714 0.2589286 0.7500000), wk = 0.0037453 k( 65) = ( 0.4821429 0.2678571 0.7500000), wk = 0.0037453 k( 66) = ( 0.4732143 0.2767857 0.7500000), wk = 0.0037453 k( 67) = ( 0.4642857 0.2857143 0.7500000), wk = 0.0037453 k( 68) = ( 0.4553571 0.2946429 0.7500000), wk = 0.0037453 k( 69) = ( 0.4464286 0.3035714 0.7500000), wk = 0.0037453 k( 70) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0037453 k( 71) = ( 0.4285714 0.3214286 0.7500000), wk = 0.0037453 k( 72) = ( 0.4196429 0.3303571 0.7500000), wk = 0.0037453 k( 73) = ( 0.4107143 0.3392857 0.7500000), wk = 0.0037453 k( 74) = ( 0.4017857 0.3482143 0.7500000), wk = 0.0037453 k( 75) = ( 0.3928571 0.3571429 0.7500000), wk = 0.0037453 k( 76) = ( 0.3839286 0.3660714 0.7500000), wk = 0.0037453 k( 77) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0037453 k( 78) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0037453 k( 79) = ( 0.3660714 0.3660714 0.7321429), wk = 0.0037453 k( 80) = ( 0.3571429 0.3571429 0.7142857), wk = 0.0037453 k( 81) = ( 0.3482143 0.3482143 0.6964286), wk = 0.0037453 k( 82) = ( 0.3392857 0.3392857 0.6785714), wk = 0.0037453 k( 83) = ( 0.3303571 0.3303571 0.6607143), wk = 0.0037453 k( 84) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0037453 k( 85) = ( 0.3125000 0.3125000 0.6250000), wk = 0.0037453 k( 86) = ( 0.3035714 0.3035714 0.6071429), wk = 0.0037453 k( 87) = ( 0.2946429 0.2946429 0.5892857), wk = 0.0037453 k( 88) = ( 0.2857143 0.2857143 0.5714286), wk = 0.0037453 k( 89) = ( 0.2767857 0.2767857 0.5535714), wk = 0.0037453 k( 90) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0037453 k( 91) = ( 0.2589286 0.2589286 0.5178571), wk = 0.0037453 k( 92) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0037453 k( 93) = ( 0.2410714 0.2410714 0.4821429), wk = 0.0037453 k( 94) = ( 0.2321429 0.2321429 0.4642857), wk = 0.0037453 k( 95) = ( 0.2232143 0.2232143 0.4464286), wk = 0.0037453 k( 96) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0037453 k( 97) = ( 0.2053571 0.2053571 0.4107143), wk = 0.0037453 k( 98) = ( 0.1964286 0.1964286 0.3928571), wk = 0.0037453 k( 99) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0037453 k( 100) = ( 0.1785714 0.1785714 0.3571429), wk = 0.0037453 k( 101) = ( 0.1696429 0.1696429 0.3392857), wk = 0.0037453 k( 102) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0037453 k( 103) = ( 0.1517857 0.1517857 0.3035714), wk = 0.0037453 k( 104) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0037453 k( 105) = ( 0.1339286 0.1339286 0.2678571), wk = 0.0037453 k( 106) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0037453 k( 107) = ( 0.1160714 0.1160714 0.2321429), wk = 0.0037453 k( 108) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0037453 k( 109) = ( 0.0982143 0.0982143 0.1964286), wk = 0.0037453 k( 110) = ( 0.0892857 0.0892857 0.1785714), wk = 0.0037453 k( 111) = ( 0.0803571 0.0803571 0.1607143), wk = 0.0037453 k( 112) = ( 0.0714286 0.0714286 0.1428571), wk = 0.0037453 k( 113) = ( 0.0625000 0.0625000 0.1250000), wk = 0.0037453 k( 114) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0037453 k( 115) = ( 0.0446429 0.0446429 0.0892857), wk = 0.0037453 k( 116) = ( 0.0357143 0.0357143 0.0714286), wk = 0.0037453 k( 117) = ( 0.0267857 0.0267857 0.0535714), wk = 0.0037453 k( 118) = ( 0.0178571 0.0178571 0.0357143), wk = 0.0037453 k( 119) = ( 0.0089286 0.0089286 0.0178571), wk = 0.0037453 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037453 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0037453 k( 122) = ( 0.0142857 0.0142857 0.0142857), wk = 0.0037453 k( 123) = ( 0.0285714 0.0285714 0.0285714), wk = 0.0037453 k( 124) = ( 0.0428571 0.0428571 0.0428571), wk = 0.0037453 k( 125) = ( 0.0571429 0.0571429 0.0571429), wk = 0.0037453 k( 126) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0037453 k( 127) = ( 0.0857143 0.0857143 0.0857143), wk = 0.0037453 k( 128) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0037453 k( 129) = ( 0.1142857 0.1142857 0.1142857), wk = 0.0037453 k( 130) = ( 0.1285714 0.1285714 0.1285714), wk = 0.0037453 k( 131) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0037453 k( 132) = ( 0.1571429 0.1571429 0.1571429), wk = 0.0037453 k( 133) = ( 0.1714286 0.1714286 0.1714286), wk = 0.0037453 k( 134) = ( 0.1857143 0.1857143 0.1857143), wk = 0.0037453 k( 135) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0037453 k( 136) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0037453 k( 137) = ( 0.2285714 0.2285714 0.2285714), wk = 0.0037453 k( 138) = ( 0.2428571 0.2428571 0.2428571), wk = 0.0037453 k( 139) = ( 0.2571429 0.2571429 0.2571429), wk = 0.0037453 k( 140) = ( 0.2714286 0.2714286 0.2714286), wk = 0.0037453 k( 141) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0037453 k( 142) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0037453 k( 143) = ( 0.3142857 0.3142857 0.3142857), wk = 0.0037453 k( 144) = ( 0.3285714 0.3285714 0.3285714), wk = 0.0037453 k( 145) = ( 0.3428571 0.3428571 0.3428571), wk = 0.0037453 k( 146) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0037453 k( 147) = ( 0.3714286 0.3714286 0.3714286), wk = 0.0037453 k( 148) = ( 0.3857143 0.3857143 0.3857143), wk = 0.0037453 k( 149) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0037453 k( 150) = ( 0.4142857 0.4142857 0.4142857), wk = 0.0037453 k( 151) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0037453 k( 152) = ( 0.4428571 0.4428571 0.4428571), wk = 0.0037453 k( 153) = ( 0.4571429 0.4571429 0.4571429), wk = 0.0037453 k( 154) = ( 0.4714286 0.4714286 0.4714286), wk = 0.0037453 k( 155) = ( 0.4857143 0.4857143 0.4857143), wk = 0.0037453 k( 156) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037453 k( 157) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037453 k( 158) = ( 0.5050000 0.4900000 0.5050000), wk = 0.0037453 k( 159) = ( 0.5100000 0.4800000 0.5100000), wk = 0.0037453 k( 160) = ( 0.5150000 0.4700000 0.5150000), wk = 0.0037453 k( 161) = ( 0.5200000 0.4600000 0.5200000), wk = 0.0037453 k( 162) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0037453 k( 163) = ( 0.5300000 0.4400000 0.5300000), wk = 0.0037453 k( 164) = ( 0.5350000 0.4300000 0.5350000), wk = 0.0037453 k( 165) = ( 0.5400000 0.4200000 0.5400000), wk = 0.0037453 k( 166) = ( 0.5450000 0.4100000 0.5450000), wk = 0.0037453 k( 167) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0037453 k( 168) = ( 0.5550000 0.3900000 0.5550000), wk = 0.0037453 k( 169) = ( 0.5600000 0.3800000 0.5600000), wk = 0.0037453 k( 170) = ( 0.5650000 0.3700000 0.5650000), wk = 0.0037453 k( 171) = ( 0.5700000 0.3600000 0.5700000), wk = 0.0037453 k( 172) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0037453 k( 173) = ( 0.5800000 0.3400000 0.5800000), wk = 0.0037453 k( 174) = ( 0.5850000 0.3300000 0.5850000), wk = 0.0037453 k( 175) = ( 0.5900000 0.3200000 0.5900000), wk = 0.0037453 k( 176) = ( 0.5950000 0.3100000 0.5950000), wk = 0.0037453 k( 177) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0037453 k( 178) = ( 0.6050000 0.2900000 0.6050000), wk = 0.0037453 k( 179) = ( 0.6100000 0.2800000 0.6100000), wk = 0.0037453 k( 180) = ( 0.6150000 0.2700000 0.6150000), wk = 0.0037453 k( 181) = ( 0.6200000 0.2600000 0.6200000), wk = 0.0037453 k( 182) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0037453 k( 183) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0037453 k( 184) = ( 0.6160714 0.2500000 0.6339286), wk = 0.0037453 k( 185) = ( 0.6071429 0.2500000 0.6428571), wk = 0.0037453 k( 186) = ( 0.5982143 0.2500000 0.6517857), wk = 0.0037453 k( 187) = ( 0.5892857 0.2500000 0.6607143), wk = 0.0037453 k( 188) = ( 0.5803571 0.2500000 0.6696429), wk = 0.0037453 k( 189) = ( 0.5714286 0.2500000 0.6785714), wk = 0.0037453 k( 190) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0037453 k( 191) = ( 0.5535714 0.2500000 0.6964286), wk = 0.0037453 k( 192) = ( 0.5446429 0.2500000 0.7053571), wk = 0.0037453 k( 193) = ( 0.5357143 0.2500000 0.7142857), wk = 0.0037453 k( 194) = ( 0.5267857 0.2500000 0.7232143), wk = 0.0037453 k( 195) = ( 0.5178571 0.2500000 0.7321429), wk = 0.0037453 k( 196) = ( 0.5089286 0.2500000 0.7410714), wk = 0.0037453 k( 197) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0037453 k( 198) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0037453 k( 199) = ( 0.5000000 0.2589286 0.7410714), wk = 0.0037453 k( 200) = ( 0.5000000 0.2678571 0.7321429), wk = 0.0037453 k( 201) = ( 0.5000000 0.2767857 0.7232143), wk = 0.0037453 k( 202) = ( 0.5000000 0.2857143 0.7142857), wk = 0.0037453 k( 203) = ( 0.5000000 0.2946429 0.7053571), wk = 0.0037453 k( 204) = ( 0.5000000 0.3035714 0.6964286), wk = 0.0037453 k( 205) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0037453 k( 206) = ( 0.5000000 0.3214286 0.6785714), wk = 0.0037453 k( 207) = ( 0.5000000 0.3303571 0.6696429), wk = 0.0037453 k( 208) = ( 0.5000000 0.3392857 0.6607143), wk = 0.0037453 k( 209) = ( 0.5000000 0.3482143 0.6517857), wk = 0.0037453 k( 210) = ( 0.5000000 0.3571429 0.6428571), wk = 0.0037453 k( 211) = ( 0.5000000 0.3660714 0.6339286), wk = 0.0037453 k( 212) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0037453 k( 213) = ( 0.5000000 0.3839286 0.6160714), wk = 0.0037453 k( 214) = ( 0.5000000 0.3928571 0.6071429), wk = 0.0037453 k( 215) = ( 0.5000000 0.4017857 0.5982143), wk = 0.0037453 k( 216) = ( 0.5000000 0.4107143 0.5892857), wk = 0.0037453 k( 217) = ( 0.5000000 0.4196429 0.5803571), wk = 0.0037453 k( 218) = ( 0.5000000 0.4285714 0.5714286), wk = 0.0037453 k( 219) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0037453 k( 220) = ( 0.5000000 0.4464286 0.5535714), wk = 0.0037453 k( 221) = ( 0.5000000 0.4553571 0.5446429), wk = 0.0037453 k( 222) = ( 0.5000000 0.4642857 0.5357143), wk = 0.0037453 k( 223) = ( 0.5000000 0.4732143 0.5267857), wk = 0.0037453 k( 224) = ( 0.5000000 0.4821429 0.5178571), wk = 0.0037453 k( 225) = ( 0.5000000 0.4910714 0.5089286), wk = 0.0037453 k( 226) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037453 k( 227) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0037453 k( 228) = ( 0.4950000 0.4950000 0.5100000), wk = 0.0037453 k( 229) = ( 0.4900000 0.4900000 0.5200000), wk = 0.0037453 k( 230) = ( 0.4850000 0.4850000 0.5300000), wk = 0.0037453 k( 231) = ( 0.4800000 0.4800000 0.5400000), wk = 0.0037453 k( 232) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0037453 k( 233) = ( 0.4700000 0.4700000 0.5600000), wk = 0.0037453 k( 234) = ( 0.4650000 0.4650000 0.5700000), wk = 0.0037453 k( 235) = ( 0.4600000 0.4600000 0.5800000), wk = 0.0037453 k( 236) = ( 0.4550000 0.4550000 0.5900000), wk = 0.0037453 k( 237) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0037453 k( 238) = ( 0.4450000 0.4450000 0.6100000), wk = 0.0037453 k( 239) = ( 0.4400000 0.4400000 0.6200000), wk = 0.0037453 k( 240) = ( 0.4350000 0.4350000 0.6300000), wk = 0.0037453 k( 241) = ( 0.4300000 0.4300000 0.6400000), wk = 0.0037453 k( 242) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0037453 k( 243) = ( 0.4200000 0.4200000 0.6600000), wk = 0.0037453 k( 244) = ( 0.4150000 0.4150000 0.6700000), wk = 0.0037453 k( 245) = ( 0.4100000 0.4100000 0.6800000), wk = 0.0037453 k( 246) = ( 0.4050000 0.4050000 0.6900000), wk = 0.0037453 k( 247) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0037453 k( 248) = ( 0.3950000 0.3950000 0.7100000), wk = 0.0037453 k( 249) = ( 0.3900000 0.3900000 0.7200000), wk = 0.0037453 k( 250) = ( 0.3850000 0.3850000 0.7300000), wk = 0.0037453 k( 251) = ( 0.3800000 0.3800000 0.7400000), wk = 0.0037453 k( 252) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0037453 k( 253) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0037453 k( 254) = ( 0.6160714 0.2321429 0.6160714), wk = 0.0037453 k( 255) = ( 0.6071429 0.2142857 0.6071429), wk = 0.0037453 k( 256) = ( 0.5982143 0.1964286 0.5982143), wk = 0.0037453 k( 257) = ( 0.5892857 0.1785714 0.5892857), wk = 0.0037453 k( 258) = ( 0.5803571 0.1607143 0.5803571), wk = 0.0037453 k( 259) = ( 0.5714286 0.1428571 0.5714286), wk = 0.0037453 k( 260) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0037453 k( 261) = ( 0.5535714 0.1071429 0.5535714), wk = 0.0037453 k( 262) = ( 0.5446429 0.0892857 0.5446429), wk = 0.0037453 k( 263) = ( 0.5357143 0.0714286 0.5357143), wk = 0.0037453 k( 264) = ( 0.5267857 0.0535714 0.5267857), wk = 0.0037453 k( 265) = ( 0.5178571 0.0357143 0.5178571), wk = 0.0037453 k( 266) = ( 0.5089286 0.0178571 0.5089286), wk = 0.0037453 k( 267) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0037453 Dense grid: 83731 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 82243 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 594, 48) NL pseudopotentials 0.69 Mb ( 297, 152) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2325) G-vector shells 0.00 Mb ( 550) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.74 Mb ( 594, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.22 Mb ( 152, 2, 48) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./CsClO4.save/charge-density.dat Starting wfc are 50 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.8 secs Computing kpt #: 2 total cpu time spent up to now is 3.5 secs Computing kpt #: 3 total cpu time spent up to now is 4.2 secs Computing kpt #: 4 total cpu time spent up to now is 4.8 secs Computing kpt #: 5 total cpu time spent up to now is 5.4 secs Computing kpt #: 6 total cpu time spent up to now is 6.0 secs Computing kpt #: 7 total cpu time spent up to now is 6.7 secs Computing kpt #: 8 total cpu time spent up to now is 7.4 secs Computing kpt #: 9 total cpu time spent up to now is 8.0 secs Computing kpt #: 10 total cpu time spent up to now is 8.6 secs Computing kpt #: 11 total cpu time spent up to now is 9.2 secs Computing kpt #: 12 total cpu time spent up to now is 9.9 secs Computing kpt #: 13 total cpu time spent up to now is 10.6 secs Computing kpt #: 14 total cpu time spent up to now is 11.2 secs Computing kpt #: 15 total cpu time spent up to now is 11.8 secs Computing kpt #: 16 total cpu time spent up to now is 12.4 secs Computing kpt #: 17 total cpu time spent up to now is 13.1 secs Computing kpt #: 18 total cpu time spent up to now is 13.8 secs Computing kpt #: 19 total cpu time spent up to now is 14.4 secs Computing kpt #: 20 total cpu time spent up to now is 15.3 secs Computing kpt #: 21 total cpu time spent up to now is 15.9 secs Computing kpt #: 22 total cpu time spent up to now is 16.6 secs Computing kpt #: 23 total cpu time spent up to now is 17.2 secs Computing kpt #: 24 total cpu time spent up to now is 17.8 secs Computing kpt #: 25 total cpu time spent up to now is 18.5 secs Computing kpt #: 26 total cpu time spent up to now is 19.1 secs Computing kpt #: 27 total cpu time spent up to now is 19.8 secs Computing kpt #: 28 total cpu time spent up to now is 20.4 secs Computing kpt #: 29 total cpu time spent up to now is 21.0 secs Computing kpt #: 30 total cpu time spent up to now is 21.7 secs Computing kpt #: 31 total cpu time spent up to now is 22.4 secs Computing kpt #: 32 total cpu time spent up to now is 23.0 secs Computing kpt #: 33 total cpu time spent up to now is 23.6 secs Computing kpt #: 34 total cpu time spent up to now is 24.3 secs Computing kpt #: 35 total cpu time spent up to now is 24.9 secs Computing kpt #: 36 total cpu time spent up to now is 25.6 secs Computing kpt #: 37 total cpu time spent up to now is 26.2 secs Computing kpt #: 38 total cpu time spent up to now is 26.8 secs Computing kpt #: 39 total cpu time spent up to now is 27.5 secs Computing kpt #: 40 total cpu time spent up to now is 28.2 secs Computing kpt #: 41 total cpu time spent up to now is 28.8 secs Computing kpt #: 42 total cpu time spent up to now is 29.5 secs Computing kpt #: 43 total cpu time spent up to now is 30.1 secs Computing kpt #: 44 total cpu time spent up to now is 30.8 secs Computing kpt #: 45 total cpu time spent up to now is 31.4 secs Computing kpt #: 46 total cpu time spent up to now is 32.0 secs Computing kpt #: 47 total cpu time spent up to now is 32.7 secs Computing kpt #: 48 total cpu time spent up to now is 33.5 secs Computing kpt #: 49 total cpu time spent up to now is 34.1 secs Computing kpt #: 50 total cpu time spent up to now is 34.8 secs Computing kpt #: 51 total cpu time spent up to now is 35.4 secs Computing kpt #: 52 total cpu time spent up to now is 36.0 secs Computing kpt #: 53 total cpu time spent up to now is 36.7 secs Computing kpt #: 54 total cpu time spent up to now is 37.4 secs Computing kpt #: 55 total cpu time spent up to now is 38.0 secs Computing kpt #: 56 total cpu time spent up to now is 38.6 secs Computing kpt #: 57 total cpu time spent up to now is 39.3 secs Computing kpt #: 58 total cpu time spent up to now is 39.9 secs Computing kpt #: 59 total cpu time spent up to now is 40.6 secs Computing kpt #: 60 total cpu time spent up to now is 41.2 secs Computing kpt #: 61 total cpu time spent up to now is 41.9 secs Computing kpt #: 62 total cpu time spent up to now is 42.5 secs Computing kpt #: 63 total cpu time spent up to now is 43.2 secs Computing kpt #: 64 total cpu time spent up to now is 43.8 secs Computing kpt #: 65 total cpu time spent up to now is 44.5 secs Computing kpt #: 66 total cpu time spent up to now is 45.1 secs Computing kpt #: 67 total cpu time spent up to now is 45.8 secs Computing kpt #: 68 total cpu time spent up to now is 46.4 secs Computing kpt #: 69 total cpu time spent up to now is 47.1 secs Computing kpt #: 70 total cpu time spent up to now is 47.8 secs Computing kpt #: 71 total cpu time spent up to now is 48.4 secs Computing kpt #: 72 total cpu time spent up to now is 49.0 secs Computing kpt #: 73 total cpu time spent up to now is 49.7 secs Computing kpt #: 74 total cpu time spent up to now is 50.4 secs Computing kpt #: 75 total cpu time spent up to now is 51.0 secs Computing kpt #: 76 total cpu time spent up to now is 51.6 secs Computing kpt #: 77 total cpu time spent up to now is 52.3 secs Computing kpt #: 78 total cpu time spent up to now is 52.9 secs Computing kpt #: 79 total cpu time spent up to now is 53.6 secs Computing kpt #: 80 total cpu time spent up to now is 54.3 secs Computing kpt #: 81 total cpu time spent up to now is 54.9 secs Computing kpt #: 82 total cpu time spent up to now is 55.6 secs Computing kpt #: 83 total cpu time spent up to now is 56.2 secs Computing kpt #: 84 total cpu time spent up to now is 56.9 secs Computing kpt #: 85 total cpu time spent up to now is 57.5 secs Computing kpt #: 86 total cpu time spent up to now is 58.2 secs Computing kpt #: 87 total cpu time spent up to now is 58.8 secs Computing kpt #: 88 total cpu time spent up to now is 59.5 secs Computing kpt #: 89 total cpu time spent up to now is 60.2 secs Computing kpt #: 90 total cpu time spent up to now is 60.8 secs Computing kpt #: 91 total cpu time spent up to now is 61.4 secs Computing kpt #: 92 total cpu time spent up to now is 62.1 secs Computing kpt #: 93 total cpu time spent up to now is 62.8 secs Computing kpt #: 94 total cpu time spent up to now is 63.5 secs Computing kpt #: 95 total cpu time spent up to now is 64.1 secs Computing kpt #: 96 total cpu time spent up to now is 64.8 secs Computing kpt #: 97 total cpu time spent up to now is 65.4 secs Computing kpt #: 98 total cpu time spent up to now is 66.1 secs Computing kpt #: 99 total cpu time spent up to now is 66.7 secs Computing kpt #: 100 total cpu time spent up to now is 67.4 secs Computing kpt #: 101 total cpu time spent up to now is 68.0 secs Computing kpt #: 102 total cpu time spent up to now is 68.7 secs Computing kpt #: 103 total cpu time spent up to now is 69.4 secs Computing kpt #: 104 total cpu time spent up to now is 70.0 secs Computing kpt #: 105 total cpu time spent up to now is 70.7 secs Computing kpt #: 106 total cpu time spent up to now is 71.3 secs Computing kpt #: 107 total cpu time spent up to now is 72.0 secs Computing kpt #: 108 total cpu time spent up to now is 72.7 secs Computing kpt #: 109 total cpu time spent up to now is 73.4 secs Computing kpt #: 110 total cpu time spent up to now is 74.0 secs Computing kpt #: 111 total cpu time spent up to now is 74.6 secs Computing kpt #: 112 total cpu time spent up to now is 75.3 secs Computing kpt #: 113 total cpu time spent up to now is 75.9 secs Computing kpt #: 114 total cpu time spent up to now is 76.6 secs Computing kpt #: 115 total cpu time spent up to now is 77.2 secs Computing kpt #: 116 total cpu time spent up to now is 77.8 secs Computing kpt #: 117 total cpu time spent up to now is 78.5 secs Computing kpt #: 118 total cpu time spent up to now is 79.1 secs Computing kpt #: 119 total cpu time spent up to now is 79.8 secs Computing kpt #: 120 total cpu time spent up to now is 80.4 secs Computing kpt #: 121 total cpu time spent up to now is 81.0 secs Computing kpt #: 122 total cpu time spent up to now is 81.7 secs Computing kpt #: 123 total cpu time spent up to now is 82.3 secs Computing kpt #: 124 total cpu time spent up to now is 82.9 secs Computing kpt #: 125 total cpu time spent up to now is 83.6 secs Computing kpt #: 126 total cpu time spent up to now is 84.2 secs Computing kpt #: 127 total cpu time spent up to now is 84.9 secs Computing kpt #: 128 total cpu time spent up to now is 85.5 secs Computing kpt #: 129 total cpu time spent up to now is 86.2 secs Computing kpt #: 130 total cpu time spent up to now is 86.8 secs Computing kpt #: 131 total cpu time spent up to now is 87.4 secs Computing kpt #: 132 total cpu time spent up to now is 88.1 secs Computing kpt #: 133 total cpu time spent up to now is 88.8 secs Computing kpt #: 134 total cpu time spent up to now is 89.4 secs Computing kpt #: 135 total cpu time spent up to now is 90.1 secs Computing kpt #: 136 total cpu time spent up to now is 90.7 secs Computing kpt #: 137 total cpu time spent up to now is 91.4 secs Computing kpt #: 138 total cpu time spent up to now is 92.0 secs Computing kpt #: 139 total cpu time spent up to now is 92.6 secs Computing kpt #: 140 total cpu time spent up to now is 93.3 secs Computing kpt #: 141 total cpu time spent up to now is 94.0 secs Computing kpt #: 142 total cpu time spent up to now is 94.6 secs Computing kpt #: 143 total cpu time spent up to now is 95.3 secs Computing kpt #: 144 total cpu time spent up to now is 95.9 secs Computing kpt #: 145 total cpu time spent up to now is 96.6 secs Computing kpt #: 146 total cpu time spent up to now is 97.2 secs Computing kpt #: 147 total cpu time spent up to now is 97.9 secs Computing kpt #: 148 total cpu time spent up to now is 98.6 secs Computing kpt #: 149 total cpu time spent up to now is 99.2 secs Computing kpt #: 150 total cpu time spent up to now is 99.9 secs Computing kpt #: 151 total cpu time spent up to now is 100.5 secs Computing kpt #: 152 total cpu time spent up to now is 101.2 secs Computing kpt #: 153 total cpu time spent up to now is 101.8 secs Computing kpt #: 154 total cpu time spent up to now is 102.5 secs Computing kpt #: 155 total cpu time spent up to now is 103.1 secs Computing kpt #: 156 total cpu time spent up to now is 103.8 secs Computing kpt #: 157 total cpu time spent up to now is 104.4 secs Computing kpt #: 158 total cpu time spent up to now is 105.1 secs Computing kpt #: 159 total cpu time spent up to now is 105.7 secs Computing kpt #: 160 total cpu time spent up to now is 106.4 secs Computing kpt #: 161 total cpu time spent up to now is 107.0 secs Computing kpt #: 162 total cpu time spent up to now is 107.7 secs Computing kpt #: 163 total cpu time spent up to now is 108.3 secs Computing kpt #: 164 total cpu time spent up to now is 109.0 secs Computing kpt #: 165 total cpu time spent up to now is 109.6 secs Computing kpt #: 166 total cpu time spent up to now is 110.3 secs Computing kpt #: 167 total cpu time spent up to now is 110.9 secs Computing kpt #: 168 total cpu time spent up to now is 111.6 secs Computing kpt #: 169 total cpu time spent up to now is 112.2 secs Computing kpt #: 170 total cpu time spent up to now is 112.9 secs Computing kpt #: 171 total cpu time spent up to now is 113.5 secs Computing kpt #: 172 total cpu time spent up to now is 114.2 secs Computing kpt #: 173 total cpu time spent up to now is 114.9 secs Computing kpt #: 174 total cpu time spent up to now is 115.5 secs Computing kpt #: 175 total cpu time spent up to now is 116.4 secs Computing kpt #: 176 total cpu time spent up to now is 117.3 secs Computing kpt #: 177 total cpu time spent up to now is 118.1 secs Computing kpt #: 178 total cpu time spent up to now is 118.8 secs Computing kpt #: 179 total cpu time spent up to now is 119.4 secs Computing kpt #: 180 total cpu time spent up to now is 120.1 secs Computing kpt #: 181 total cpu time spent up to now is 120.7 secs Computing kpt #: 182 total cpu time spent up to now is 121.4 secs Computing kpt #: 183 total cpu time spent up to now is 122.0 secs Computing kpt #: 184 total cpu time spent up to now is 122.7 secs Computing kpt #: 185 total cpu time spent up to now is 123.3 secs Computing kpt #: 186 total cpu time spent up to now is 124.0 secs Computing kpt #: 187 total cpu time spent up to now is 124.6 secs Computing kpt #: 188 total cpu time spent up to now is 125.3 secs Computing kpt #: 189 total cpu time spent up to now is 125.9 secs Computing kpt #: 190 total cpu time spent up to now is 126.6 secs Computing kpt #: 191 total cpu time spent up to now is 127.2 secs Computing kpt #: 192 total cpu time spent up to now is 127.9 secs Computing kpt #: 193 total cpu time spent up to now is 128.5 secs Computing kpt #: 194 total cpu time spent up to now is 129.1 secs Computing kpt #: 195 total cpu time spent up to now is 129.8 secs Computing kpt #: 196 total cpu time spent up to now is 130.4 secs Computing kpt #: 197 total cpu time spent up to now is 131.1 secs Computing kpt #: 198 total cpu time spent up to now is 131.7 secs Computing kpt #: 199 total cpu time spent up to now is 132.3 secs Computing kpt #: 200 total cpu time spent up to now is 133.0 secs Computing kpt #: 201 total cpu time spent up to now is 133.7 secs Computing kpt #: 202 total cpu time spent up to now is 134.3 secs Computing kpt #: 203 total cpu time spent up to now is 134.9 secs Computing kpt #: 204 total cpu time spent up to now is 135.6 secs Computing kpt #: 205 total cpu time spent up to now is 136.3 secs Computing kpt #: 206 total cpu time spent up to now is 136.9 secs Computing kpt #: 207 total cpu time spent up to now is 137.6 secs Computing kpt #: 208 total cpu time spent up to now is 138.2 secs Computing kpt #: 209 total cpu time spent up to now is 138.9 secs Computing kpt #: 210 total cpu time spent up to now is 139.6 secs Computing kpt #: 211 total cpu time spent up to now is 140.2 secs Computing kpt #: 212 total cpu time spent up to now is 140.9 secs Computing kpt #: 213 total cpu time spent up to now is 141.5 secs Computing kpt #: 214 total cpu time spent up to now is 142.2 secs Computing kpt #: 215 total cpu time spent up to now is 142.9 secs Computing kpt #: 216 total cpu time spent up to now is 143.5 secs Computing kpt #: 217 total cpu time spent up to now is 144.2 secs Computing kpt #: 218 total cpu time spent up to now is 144.8 secs Computing kpt #: 219 total cpu time spent up to now is 145.5 secs Computing kpt #: 220 total cpu time spent up to now is 146.1 secs Computing kpt #: 221 total cpu time spent up to now is 146.8 secs Computing kpt #: 222 total cpu time spent up to now is 147.4 secs Computing kpt #: 223 total cpu time spent up to now is 148.1 secs Computing kpt #: 224 total cpu time spent up to now is 148.7 secs Computing kpt #: 225 total cpu time spent up to now is 149.4 secs Computing kpt #: 226 total cpu time spent up to now is 150.0 secs Computing kpt #: 227 total cpu time spent up to now is 150.7 secs Computing kpt #: 228 total cpu time spent up to now is 151.3 secs Computing kpt #: 229 total cpu time spent up to now is 152.0 secs Computing kpt #: 230 total cpu time spent up to now is 152.6 secs Computing kpt #: 231 total cpu time spent up to now is 153.3 secs Computing kpt #: 232 total cpu time spent up to now is 153.9 secs Computing kpt #: 233 total cpu time spent up to now is 154.6 secs Computing kpt #: 234 total cpu time spent up to now is 155.2 secs Computing kpt #: 235 total cpu time spent up to now is 155.9 secs Computing kpt #: 236 total cpu time spent up to now is 156.5 secs Computing kpt #: 237 total cpu time spent up to now is 157.2 secs Computing kpt #: 238 total cpu time spent up to now is 157.8 secs Computing kpt #: 239 total cpu time spent up to now is 158.5 secs Computing kpt #: 240 total cpu time spent up to now is 159.2 secs Computing kpt #: 241 total cpu time spent up to now is 159.8 secs Computing kpt #: 242 total cpu time spent up to now is 160.5 secs Computing kpt #: 243 total cpu time spent up to now is 161.1 secs Computing kpt #: 244 total cpu time spent up to now is 161.8 secs Computing kpt #: 245 total cpu time spent up to now is 162.4 secs Computing kpt #: 246 total cpu time spent up to now is 163.1 secs Computing kpt #: 247 total cpu time spent up to now is 163.7 secs Computing kpt #: 248 total cpu time spent up to now is 164.4 secs Computing kpt #: 249 total cpu time spent up to now is 165.1 secs Computing kpt #: 250 total cpu time spent up to now is 165.7 secs Computing kpt #: 251 total cpu time spent up to now is 166.4 secs Computing kpt #: 252 total cpu time spent up to now is 167.0 secs Computing kpt #: 253 total cpu time spent up to now is 167.7 secs Computing kpt #: 254 total cpu time spent up to now is 168.3 secs Computing kpt #: 255 total cpu time spent up to now is 169.0 secs Computing kpt #: 256 total cpu time spent up to now is 169.7 secs Computing kpt #: 257 total cpu time spent up to now is 170.3 secs Computing kpt #: 258 total cpu time spent up to now is 170.9 secs Computing kpt #: 259 total cpu time spent up to now is 171.6 secs Computing kpt #: 260 total cpu time spent up to now is 172.2 secs Computing kpt #: 261 total cpu time spent up to now is 172.9 secs Computing kpt #: 262 total cpu time spent up to now is 173.5 secs Computing kpt #: 263 total cpu time spent up to now is 174.2 secs Computing kpt #: 264 total cpu time spent up to now is 174.8 secs Computing kpt #: 265 total cpu time spent up to now is 175.5 secs Computing kpt #: 266 total cpu time spent up to now is 176.1 secs Computing kpt #: 267 total cpu time spent up to now is 176.8 secs ethr = 2.50E-08, avg # of iterations = 12.0 total cpu time spent up to now is 176.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 10177 PWs) bands (ev): -20.0286 -20.0286 -15.5574 -15.5574 -15.5453 -15.5453 -15.5453 -15.5453 -15.4969 -15.4969 -11.1345 -11.1345 -5.0438 -5.0438 -4.9151 -4.9151 -4.9151 -4.9151 -4.1753 -4.1753 -2.8225 -2.8225 -2.8225 -2.8225 -0.3349 -0.3349 -0.3349 -0.3349 0.3449 0.3449 0.4412 0.4412 0.4412 0.4412 1.4461 1.4461 1.4656 1.4656 1.4656 1.4656 1.9986 1.9986 4.8056 4.8056 4.8761 4.8761 4.8761 4.8761 k = 0.0125-0.0072 0.0102 ( 10237 PWs) bands (ev): -20.0285 -20.0285 -15.5582 -15.5582 -15.5470 -15.5470 -15.5453 -15.5453 -15.4948 -15.4948 -11.1337 -11.1337 -5.0437 -5.0437 -4.9154 -4.9154 -4.9148 -4.9148 -4.1755 -4.1755 -2.8229 -2.8229 -2.8226 -2.8226 -0.3344 -0.3344 -0.3341 -0.3341 0.3438 0.3438 0.4394 0.4394 0.4410 0.4410 1.4453 1.4453 1.4646 1.4647 1.4649 1.4649 2.0016 2.0016 4.8063 4.8063 4.8763 4.8763 4.8774 4.8774 k = 0.0250-0.0144 0.0204 ( 10261 PWs) bands (ev): -20.0282 -20.0282 -15.5618 -15.5618 -15.5500 -15.5500 -15.5454 -15.5454 -15.4894 -15.4894 -11.1315 -11.1315 -5.0434 -5.0434 -4.9163 -4.9163 -4.9140 -4.9140 -4.1761 -4.1761 -2.8241 -2.8241 -2.8230 -2.8230 -0.3328 -0.3328 -0.3317 -0.3317 0.3407 0.3407 0.4342 0.4342 0.4401 0.4401 1.4430 1.4430 1.4621 1.4621 1.4627 1.4627 2.0106 2.0106 4.8086 4.8086 4.8772 4.8772 4.8812 4.8812 k = 0.0375-0.0217 0.0306 ( 10269 PWs) bands (ev): -20.0278 -20.0278 -15.5691 -15.5691 -15.5518 -15.5518 -15.5455 -15.5455 -15.4823 -15.4823 -11.1279 -11.1279 -5.0430 -5.0430 -4.9179 -4.9179 -4.9126 -4.9126 -4.1770 -4.1770 -2.8261 -2.8261 -2.8236 -2.8236 -0.3301 -0.3301 -0.3277 -0.3277 0.3351 0.3351 0.4261 0.4261 0.4388 0.4388 1.4391 1.4391 1.4580 1.4580 1.4590 1.4590 2.0254 2.0254 4.8120 4.8120 4.8790 4.8790 4.8875 4.8875 k = 0.0500-0.0289 0.0408 ( 10253 PWs) bands (ev): -20.0272 -20.0272 -15.5787 -15.5787 -15.5527 -15.5527 -15.5456 -15.5456 -15.4746 -15.4746 -11.1228 -11.1228 -5.0426 -5.0426 -4.9199 -4.9199 -4.9107 -4.9107 -4.1782 -4.1782 -2.8288 -2.8288 -2.8244 -2.8244 -0.3263 -0.3263 -0.3222 -0.3222 0.3264 0.3264 0.4160 0.4161 0.4369 0.4369 1.4337 1.4337 1.4523 1.4524 1.4539 1.4539 2.0457 2.0457 4.8160 4.8160 4.8822 4.8822 4.8962 4.8962 k = 0.0625-0.0361 0.0510 ( 10245 PWs) bands (ev): -20.0265 -20.0265 -15.5895 -15.5895 -15.5532 -15.5532 -15.5457 -15.5457 -15.4669 -15.4669 -11.1163 -11.1163 -5.0422 -5.0422 -4.9223 -4.9223 -4.9083 -4.9083 -4.1798 -4.1798 -2.8323 -2.8323 -2.8255 -2.8255 -0.3215 -0.3215 -0.3154 -0.3154 0.3140 0.3140 0.4052 0.4052 0.4345 0.4345 1.4268 1.4268 1.4452 1.4452 1.4473 1.4474 2.0710 2.0710 4.8199 4.8199 4.8875 4.8875 4.9073 4.9073 k = 0.0750-0.0433 0.0612 ( 10257 PWs) bands (ev): -20.0256 -20.0256 -15.6009 -15.6009 -15.5536 -15.5536 -15.5459 -15.5459 -15.4594 -15.4594 -11.1084 -11.1084 -5.0422 -5.0422 -4.9249 -4.9248 -4.9053 -4.9053 -4.1817 -4.1817 -2.8363 -2.8363 -2.8269 -2.8269 -0.3156 -0.3156 -0.3074 -0.3074 0.2975 0.2975 0.3946 0.3946 0.4316 0.4316 1.4186 1.4186 1.4367 1.4367 1.4395 1.4395 2.1008 2.1008 4.8229 4.8229 4.8954 4.8954 4.9206 4.9206 k = 0.0875-0.0505 0.0714 ( 10253 PWs) bands (ev): -20.0246 -20.0246 -15.6126 -15.6126 -15.5539 -15.5539 -15.5461 -15.5461 -15.4524 -15.4524 -11.0991 -11.0991 -5.0427 -5.0427 -4.9274 -4.9274 -4.9017 -4.9017 -4.1839 -4.1839 -2.8409 -2.8409 -2.8286 -2.8286 -0.3087 -0.3087 -0.2985 -0.2985 0.2767 0.2767 0.3847 0.3847 0.4281 0.4281 1.4091 1.4091 1.4270 1.4270 1.4303 1.4303 2.1348 2.1348 4.8245 4.8245 4.9064 4.9064 4.9361 4.9361 k = 0.1000-0.0577 0.0816 ( 10233 PWs) bands (ev): -20.0234 -20.0234 -15.6244 -15.6244 -15.5542 -15.5542 -15.5464 -15.5464 -15.4460 -15.4460 -11.0886 -11.0886 -5.0440 -5.0440 -4.9296 -4.9296 -4.8977 -4.8977 -4.1863 -4.1863 -2.8460 -2.8460 -2.8305 -2.8305 -0.3008 -0.3008 -0.2887 -0.2887 0.2523 0.2523 0.3757 0.3757 0.4242 0.4242 1.3985 1.3985 1.4162 1.4162 1.4199 1.4199 2.1724 2.1724 4.8246 4.8246 4.9205 4.9205 4.9535 4.9535 k = 0.1125-0.0650 0.0919 ( 10241 PWs) bands (ev): -20.0221 -20.0221 -15.6363 -15.6363 -15.5545 -15.5545 -15.5467 -15.5467 -15.4401 -15.4401 -11.0768 -11.0768 -5.0466 -5.0466 -4.9311 -4.9311 -4.8931 -4.8931 -4.1890 -4.1890 -2.8514 -2.8514 -2.8328 -2.8328 -0.2918 -0.2918 -0.2784 -0.2784 0.2249 0.2249 0.3672 0.3672 0.4197 0.4197 1.3868 1.3868 1.4044 1.4044 1.4083 1.4083 2.2131 2.2131 4.8234 4.8234 4.9373 4.9373 4.9726 4.9726 k = 0.1250-0.0722 0.1021 ( 10245 PWs) bands (ev): -20.0206 -20.0206 -15.6482 -15.6482 -15.5549 -15.5549 -15.5470 -15.5470 -15.4350 -15.4350 -11.0637 -11.0637 -5.0506 -5.0506 -4.9316 -4.9316 -4.8880 -4.8880 -4.1919 -4.1919 -2.8572 -2.8572 -2.8354 -2.8354 -0.2818 -0.2818 -0.2678 -0.2678 0.1956 0.1956 0.3591 0.3591 0.4147 0.4147 1.3743 1.3743 1.3918 1.3918 1.3956 1.3956 2.2565 2.2565 4.8210 4.8210 4.9564 4.9564 4.9935 4.9935 k = 0.1375-0.0794 0.1123 ( 10257 PWs) bands (ev): -20.0191 -20.0191 -15.6599 -15.6599 -15.5552 -15.5552 -15.5473 -15.5473 -15.4306 -15.4306 -11.0495 -11.0495 -5.0565 -5.0565 -4.9308 -4.9308 -4.8825 -4.8825 -4.1951 -4.1951 -2.8633 -2.8632 -2.8383 -2.8383 -0.2709 -0.2709 -0.2573 -0.2573 0.1649 0.1649 0.3511 0.3511 0.4092 0.4092 1.3610 1.3610 1.3786 1.3786 1.3818 1.3818 2.3023 2.3023 4.8177 4.8177 4.9775 4.9775 5.0157 5.0157 k = 0.1500-0.0866 0.1225 ( 10277 PWs) bands (ev): -20.0174 -20.0174 -15.6714 -15.6714 -15.5556 -15.5556 -15.5477 -15.5477 -15.4269 -15.4269 -11.0343 -11.0343 -5.0642 -5.0642 -4.9286 -4.9286 -4.8764 -4.8764 -4.1984 -4.1984 -2.8694 -2.8694 -2.8416 -2.8416 -0.2589 -0.2589 -0.2470 -0.2470 0.1338 0.1338 0.3431 0.3431 0.4033 0.4033 1.3470 1.3470 1.3647 1.3647 1.3672 1.3672 2.3499 2.3499 4.8136 4.8136 5.0002 5.0002 5.0393 5.0393 k = 0.1625-0.0938 0.1327 ( 10277 PWs) bands (ev): -20.0156 -20.0156 -15.6826 -15.6826 -15.5560 -15.5560 -15.5481 -15.5481 -15.4239 -15.4239 -11.0180 -11.0180 -5.0739 -5.0739 -4.9250 -4.9250 -4.8699 -4.8699 -4.2018 -4.2018 -2.8757 -2.8757 -2.8453 -2.8453 -0.2461 -0.2461 -0.2374 -0.2374 0.1027 0.1027 0.3348 0.3348 0.3969 0.3969 1.3324 1.3324 1.3501 1.3501 1.3522 1.3522 2.3992 2.3992 4.8088 4.8088 5.0243 5.0243 5.0639 5.0639 k = 0.1750-0.1010 0.1429 ( 10297 PWs) bands (ev): -20.0138 -20.0138 -15.6935 -15.6935 -15.5564 -15.5564 -15.5485 -15.5485 -15.4218 -15.4218 -11.0009 -11.0009 -5.0853 -5.0853 -4.9201 -4.9201 -4.8629 -4.8629 -4.2055 -4.2055 -2.8821 -2.8821 -2.8493 -2.8493 -0.2323 -0.2323 -0.2288 -0.2288 0.0725 0.0725 0.3263 0.3263 0.3902 0.3902 1.3172 1.3172 1.3344 1.3345 1.3375 1.3375 2.4497 2.4497 4.8035 4.8035 5.0494 5.0494 5.0894 5.0894 k = 0.1875-0.1083 0.1531 ( 10305 PWs) bands (ev): -20.0119 -20.0119 -15.7040 -15.7040 -15.5568 -15.5568 -15.5489 -15.5489 -15.4203 -15.4203 -10.9829 -10.9829 -5.0984 -5.0984 -4.9139 -4.9139 -4.8555 -4.8555 -4.2093 -4.2093 -2.8885 -2.8885 -2.8537 -2.8537 -0.2219 -0.2219 -0.2176 -0.2176 0.0435 0.0436 0.3176 0.3176 0.3830 0.3830 1.3010 1.3010 1.3183 1.3183 1.3232 1.3232 2.5013 2.5013 4.7976 4.7976 5.0754 5.0754 5.1156 5.1156 k = 0.2000-0.1155 0.1633 ( 10321 PWs) bands (ev): -20.0099 -20.0099 -15.7141 -15.7141 -15.5573 -15.5573 -15.5493 -15.5493 -15.4197 -15.4197 -10.9641 -10.9641 -5.1129 -5.1129 -4.9066 -4.9066 -4.8477 -4.8477 -4.2133 -4.2133 -2.8948 -2.8948 -2.8584 -2.8584 -0.2168 -0.2168 -0.2021 -0.2021 0.0167 0.0167 0.3086 0.3086 0.3756 0.3756 1.2837 1.2837 1.3023 1.3023 1.3090 1.3090 2.5536 2.5536 4.7911 4.7911 5.1020 5.1020 5.1423 5.1423 k = 0.2125-0.1227 0.1735 ( 10301 PWs) bands (ev): -20.0078 -20.0078 -15.7237 -15.7237 -15.5577 -15.5577 -15.5497 -15.5497 -15.4197 -15.4197 -10.9448 -10.9448 -5.1286 -5.1286 -4.8984 -4.8984 -4.8395 -4.8395 -4.2174 -4.2174 -2.9010 -2.9010 -2.8635 -2.8635 -0.2142 -0.2142 -0.1857 -0.1857 -0.0075 -0.0075 0.2993 0.2993 0.3678 0.3678 1.2651 1.2651 1.2871 1.2871 1.2951 1.2951 2.6065 2.6065 4.7842 4.7842 5.1290 5.1290 5.1694 5.1694 k = 0.2250-0.1299 0.1837 ( 10301 PWs) bands (ev): -20.0058 -20.0058 -15.7329 -15.7329 -15.5582 -15.5582 -15.5502 -15.5502 -15.4205 -15.4205 -10.9249 -10.9249 -5.1454 -5.1454 -4.8894 -4.8894 -4.8309 -4.8309 -4.2217 -4.2217 -2.9072 -2.9072 -2.8690 -2.8690 -0.2148 -0.2148 -0.1686 -0.1686 -0.0283 -0.0283 0.2899 0.2899 0.3598 0.3598 1.2450 1.2450 1.2726 1.2726 1.2815 1.2815 2.6597 2.6597 4.7768 4.7768 5.1563 5.1563 5.1967 5.1967 k = 0.2375-0.1371 0.1939 ( 10293 PWs) bands (ev): -20.0037 -20.0037 -15.7415 -15.7415 -15.5586 -15.5586 -15.5506 -15.5506 -15.4219 -15.4219 -10.9046 -10.9046 -5.1630 -5.1630 -4.8797 -4.8797 -4.8221 -4.8221 -4.2262 -4.2262 -2.9133 -2.9133 -2.8748 -2.8748 -0.2187 -0.2187 -0.1507 -0.1507 -0.0453 -0.0453 0.2802 0.2802 0.3516 0.3516 1.2238 1.2238 1.2590 1.2590 1.2683 1.2683 2.7129 2.7129 4.7690 4.7690 5.1836 5.1836 5.2239 5.2239 k = 0.2500-0.1443 0.2041 ( 10301 PWs) bands (ev): -20.0015 -20.0015 -15.7496 -15.7496 -15.5591 -15.5591 -15.5511 -15.5511 -15.4239 -15.4239 -10.8840 -10.8840 -5.1812 -5.1812 -4.8694 -4.8694 -4.8129 -4.8129 -4.2309 -4.2309 -2.9192 -2.9192 -2.8810 -2.8810 -0.2261 -0.2261 -0.1322 -0.1322 -0.0585 -0.0585 0.2705 0.2705 0.3434 0.3434 1.2016 1.2016 1.2461 1.2461 1.2556 1.2556 2.7661 2.7661 4.7607 4.7607 5.2108 5.2108 5.2510 5.2510 k = 0.2625-0.1516 0.2143 ( 10277 PWs) bands (ev): -19.9994 -19.9994 -15.7572 -15.7572 -15.5595 -15.5595 -15.5515 -15.5515 -15.4265 -15.4265 -10.8632 -10.8632 -5.2000 -5.2000 -4.8586 -4.8586 -4.8035 -4.8035 -4.2359 -4.2359 -2.9250 -2.9250 -2.8874 -2.8874 -0.2362 -0.2362 -0.1130 -0.1130 -0.0685 -0.0684 0.2607 0.2607 0.3350 0.3350 1.1787 1.1787 1.2339 1.2339 1.2435 1.2435 2.8190 2.8190 4.7520 4.7520 5.2376 5.2376 5.2778 5.2778 k = 0.2750-0.1588 0.2245 ( 10285 PWs) bands (ev): -19.9973 -19.9973 -15.7642 -15.7642 -15.5600 -15.5600 -15.5520 -15.5520 -15.4296 -15.4296 -10.8424 -10.8424 -5.2191 -5.2191 -4.8474 -4.8474 -4.7939 -4.7939 -4.2410 -4.2410 -2.9307 -2.9307 -2.8941 -2.8941 -0.2482 -0.2482 -0.0933 -0.0933 -0.0758 -0.0758 0.2509 0.2509 0.3266 0.3266 1.1550 1.1550 1.2225 1.2225 1.2319 1.2319 2.8713 2.8713 4.7429 4.7429 5.2640 5.2640 5.3041 5.3041 k = 0.2875-0.1660 0.2347 ( 10289 PWs) bands (ev): -19.9953 -19.9953 -15.7706 -15.7706 -15.5604 -15.5604 -15.5524 -15.5524 -15.4332 -15.4332 -10.8217 -10.8217 -5.2383 -5.2383 -4.8359 -4.8359 -4.7842 -4.7842 -4.2464 -4.2464 -2.9362 -2.9362 -2.9010 -2.9010 -0.2611 -0.2611 -0.0822 -0.0822 -0.0726 -0.0726 0.2411 0.2411 0.3183 0.3183 1.1309 1.1309 1.2117 1.2117 1.2210 1.2210 2.9229 2.9229 4.7334 4.7334 5.2898 5.2898 5.3299 5.3299 k = 0.3000-0.1732 0.2449 ( 10290 PWs) bands (ev): -19.9932 -19.9932 -15.7764 -15.7764 -15.5609 -15.5609 -15.5529 -15.5529 -15.4372 -15.4372 -10.8012 -10.8012 -5.2575 -5.2575 -4.8242 -4.8242 -4.7743 -4.7743 -4.2520 -4.2520 -2.9416 -2.9416 -2.9081 -2.9081 -0.2740 -0.2740 -0.0872 -0.0872 -0.0521 -0.0521 0.2315 0.2315 0.3102 0.3102 1.1064 1.1064 1.2017 1.2017 1.2107 1.2107 2.9737 2.9737 4.7235 4.7235 5.3149 5.3149 5.3548 5.3548 k = 0.3125-0.1804 0.2552 ( 10290 PWs) bands (ev): -19.9913 -19.9913 -15.7817 -15.7817 -15.5613 -15.5613 -15.5533 -15.5533 -15.4416 -15.4416 -10.7810 -10.7810 -5.2765 -5.2765 -4.8125 -4.8125 -4.7643 -4.7643 -4.2579 -4.2579 -2.9468 -2.9468 -2.9153 -2.9153 -0.2863 -0.2863 -0.0922 -0.0921 -0.0310 -0.0310 0.2220 0.2220 0.3022 0.3022 1.0815 1.0815 1.1924 1.1924 1.2011 1.2011 3.0233 3.0233 4.7134 4.7134 5.3391 5.3391 5.3790 5.3790 k = 0.3250-0.1876 0.2654 ( 10282 PWs) bands (ev): -19.9893 -19.9893 -15.7864 -15.7864 -15.5617 -15.5617 -15.5537 -15.5537 -15.4462 -15.4462 -10.7614 -10.7614 -5.2952 -5.2952 -4.8007 -4.8007 -4.7543 -4.7543 -4.2640 -4.2640 -2.9519 -2.9519 -2.9225 -2.9225 -0.2975 -0.2975 -0.0974 -0.0974 -0.0097 -0.0097 0.2128 0.2128 0.2945 0.2945 1.0566 1.0566 1.1838 1.1838 1.1921 1.1921 3.0716 3.0716 4.7029 4.7030 5.3624 5.3624 5.4021 5.4021 k = 0.3375-0.1949 0.2756 ( 10294 PWs) bands (ev): -19.9875 -19.9875 -15.7906 -15.7906 -15.5621 -15.5621 -15.5541 -15.5541 -15.4509 -15.4509 -10.7424 -10.7424 -5.3134 -5.3134 -4.7891 -4.7891 -4.7443 -4.7443 -4.2702 -4.2702 -2.9567 -2.9567 -2.9298 -2.9298 -0.3073 -0.3073 -0.1031 -0.1031 0.0117 0.0117 0.2039 0.2039 0.2870 0.2870 1.0316 1.0316 1.1759 1.1759 1.1838 1.1838 3.1183 3.1183 4.6923 4.6923 5.3845 5.3845 5.4241 5.4241 k = 0.3500-0.2021 0.2858 ( 10282 PWs) bands (ev): -19.9858 -19.9858 -15.7943 -15.7943 -15.5625 -15.5625 -15.5545 -15.5545 -15.4558 -15.4558 -10.7241 -10.7241 -5.3309 -5.3309 -4.7778 -4.7778 -4.7343 -4.7343 -4.2767 -4.2767 -2.9614 -2.9614 -2.9369 -2.9369 -0.3156 -0.3156 -0.1094 -0.1094 0.0331 0.0331 0.1954 0.1954 0.2800 0.2800 1.0068 1.0068 1.1687 1.1687 1.1762 1.1762 3.1632 3.1632 4.6816 4.6816 5.4054 5.4054 5.4449 5.4449 k = 0.3625-0.2093 0.2960 ( 10290 PWs) bands (ev): -19.9841 -19.9841 -15.7974 -15.7974 -15.5629 -15.5629 -15.5548 -15.5548 -15.4608 -15.4608 -10.7068 -10.7068 -5.3476 -5.3476 -4.7668 -4.7668 -4.7244 -4.7244 -4.2832 -4.2832 -2.9658 -2.9658 -2.9438 -2.9438 -0.3223 -0.3223 -0.1163 -0.1163 0.0544 0.0544 0.1873 0.1873 0.2733 0.2733 0.9823 0.9823 1.1621 1.1621 1.1693 1.1693 3.2061 3.2061 4.6708 4.6708 5.4250 5.4250 5.4645 5.4645 k = 0.3750-0.2165 0.3062 ( 10282 PWs) bands (ev): -19.9826 -19.9826 -15.8002 -15.8002 -15.5632 -15.5632 -15.5552 -15.5552 -15.4656 -15.4656 -10.6904 -10.6904 -5.3634 -5.3634 -4.7565 -4.7565 -4.7147 -4.7147 -4.2898 -4.2898 -2.9699 -2.9699 -2.9505 -2.9505 -0.3273 -0.3273 -0.1237 -0.1237 0.0754 0.0754 0.1797 0.1797 0.2670 0.2670 0.9584 0.9584 1.1563 1.1563 1.1630 1.1630 3.2466 3.2466 4.6602 4.6602 5.4432 5.4432 5.4826 5.4826 k = 0.3875-0.2237 0.3164 ( 10286 PWs) bands (ev): -19.9811 -19.9811 -15.8024 -15.8024 -15.5635 -15.5635 -15.5555 -15.5555 -15.4704 -15.4704 -10.6752 -10.6752 -5.3781 -5.3781 -4.7468 -4.7468 -4.7051 -4.7051 -4.2964 -4.2964 -2.9738 -2.9738 -2.9569 -2.9569 -0.3307 -0.3307 -0.1317 -0.1317 0.0959 0.0959 0.1726 0.1726 0.2613 0.2613 0.9352 0.9352 1.1511 1.1511 1.1574 1.1574 3.2845 3.2845 4.6497 4.6497 5.4599 5.4599 5.4993 5.4993 k = 0.4000-0.2309 0.3266 ( 10298 PWs) bands (ev): -19.9798 -19.9798 -15.8043 -15.8043 -15.5638 -15.5638 -15.5557 -15.5557 -15.4749 -15.4749 -10.6613 -10.6613 -5.3917 -5.3917 -4.7378 -4.7378 -4.6959 -4.6959 -4.3028 -4.3028 -2.9774 -2.9774 -2.9629 -2.9629 -0.3326 -0.3326 -0.1401 -0.1401 0.1155 0.1155 0.1661 0.1661 0.2561 0.2561 0.9130 0.9130 1.1465 1.1465 1.1524 1.1524 3.3196 3.3196 4.6396 4.6396 5.4751 5.4751 5.5144 5.5144 k = 0.4125-0.2382 0.3368 ( 10290 PWs) bands (ev): -19.9787 -19.9787 -15.8059 -15.8059 -15.5641 -15.5641 -15.5560 -15.5560 -15.4791 -15.4791 -10.6487 -10.6487 -5.4039 -5.4039 -4.7298 -4.7298 -4.6871 -4.6871 -4.3091 -4.3091 -2.9806 -2.9806 -2.9684 -2.9684 -0.3332 -0.3332 -0.1486 -0.1486 0.1341 0.1341 0.1603 0.1603 0.2514 0.2514 0.8921 0.8921 1.1425 1.1425 1.1480 1.1480 3.3515 3.3515 4.6301 4.6301 5.4886 5.4886 5.5279 5.5279 k = 0.4250-0.2454 0.3470 ( 10290 PWs) bands (ev): -19.9776 -19.9776 -15.8071 -15.8071 -15.5643 -15.5643 -15.5562 -15.5562 -15.4829 -15.4829 -10.6376 -10.6376 -5.4147 -5.4147 -4.7228 -4.7228 -4.6789 -4.6789 -4.3149 -4.3149 -2.9835 -2.9835 -2.9733 -2.9733 -0.3326 -0.3326 -0.1571 -0.1571 0.1507 0.1507 0.1558 0.1558 0.2473 0.2473 0.8728 0.8728 1.1391 1.1391 1.1442 1.1442 3.3799 3.3799 4.6213 4.6213 5.5005 5.5005 5.5397 5.5397 k = 0.4375-0.2526 0.3572 ( 10290 PWs) bands (ev): -19.9768 -19.9768 -15.8080 -15.8080 -15.5645 -15.5645 -15.5564 -15.5564 -15.4863 -15.4863 -10.6281 -10.6281 -5.4240 -5.4240 -4.7167 -4.7167 -4.6715 -4.6715 -4.3202 -4.3202 -2.9860 -2.9860 -2.9776 -2.9776 -0.3312 -0.3312 -0.1652 -0.1652 0.1504 0.1504 0.1672 0.1672 0.2438 0.2438 0.8556 0.8556 1.1363 1.1363 1.1410 1.1410 3.4046 3.4046 4.6133 4.6133 5.5106 5.5106 5.5498 5.5498 k = 0.4500-0.2598 0.3674 ( 10290 PWs) bands (ev): -19.9760 -19.9760 -15.8088 -15.8088 -15.5646 -15.5646 -15.5566 -15.5566 -15.4892 -15.4892 -10.6201 -10.6201 -5.4317 -5.4317 -4.7117 -4.7117 -4.6651 -4.6651 -4.3249 -4.3249 -2.9881 -2.9881 -2.9812 -2.9812 -0.3292 -0.3292 -0.1728 -0.1728 0.1468 0.1468 0.1806 0.1806 0.2409 0.2409 0.8407 0.8407 1.1340 1.1340 1.1384 1.1384 3.4253 3.4253 4.6065 4.6065 5.5190 5.5190 5.5582 5.5582 k = 0.4625-0.2670 0.3776 ( 10282 PWs) bands (ev): -19.9755 -19.9755 -15.8093 -15.8093 -15.5647 -15.5647 -15.5567 -15.5567 -15.4915 -15.4915 -10.6139 -10.6139 -5.4378 -5.4378 -4.7079 -4.7079 -4.6598 -4.6598 -4.3287 -4.3287 -2.9897 -2.9897 -2.9841 -2.9841 -0.3270 -0.3270 -0.1793 -0.1793 0.1439 0.1439 0.1916 0.1916 0.2387 0.2387 0.8286 0.8286 1.1322 1.1322 1.1363 1.1363 3.4416 3.4416 4.6010 4.6010 5.5255 5.5255 5.5647 5.5647 k = 0.4750-0.2742 0.3878 ( 10290 PWs) bands (ev): -19.9751 -19.9751 -15.8096 -15.8096 -15.5648 -15.5648 -15.5568 -15.5568 -15.4931 -15.4931 -10.6094 -10.6094 -5.4422 -5.4422 -4.7051 -4.7051 -4.6559 -4.6559 -4.3315 -4.3315 -2.9909 -2.9909 -2.9861 -2.9861 -0.3250 -0.3250 -0.1843 -0.1843 0.1418 0.1418 0.1997 0.1997 0.2370 0.2370 0.8196 0.8196 1.1310 1.1310 1.1349 1.1349 3.4535 3.4535 4.5970 4.5970 5.5302 5.5302 5.5694 5.5694 k = 0.4875-0.2815 0.3980 ( 10302 PWs) bands (ev): -19.9748 -19.9748 -15.8098 -15.8098 -15.5649 -15.5649 -15.5568 -15.5568 -15.4942 -15.4942 -10.6067 -10.6067 -5.4448 -5.4448 -4.7034 -4.7034 -4.6535 -4.6535 -4.3333 -4.3333 -2.9916 -2.9916 -2.9874 -2.9874 -0.3236 -0.3236 -0.1875 -0.1875 0.1405 0.1405 0.2048 0.2048 0.2361 0.2361 0.8141 0.8141 1.1303 1.1303 1.1340 1.1340 3.4606 3.4606 4.5945 4.5945 5.5330 5.5330 5.5722 5.5722 k = 0.5000-0.2887 0.4082 ( 10326 PWs) bands (ev): -19.9747 -19.9747 -15.8099 -15.8099 -15.5649 -15.5649 -15.5568 -15.5568 -15.4945 -15.4945 -10.6058 -10.6058 -5.4457 -5.4457 -4.7028 -4.7028 -4.6527 -4.6527 -4.3339 -4.3339 -2.9919 -2.9919 -2.9878 -2.9878 -0.3232 -0.3232 -0.1887 -0.1887 0.1401 0.1401 0.2065 0.2065 0.2357 0.2357 0.8123 0.8123 1.1300 1.1300 1.1337 1.1337 3.4630 3.4630 4.5936 4.5936 5.5340 5.5340 5.5731 5.5731 k = 0.5000-0.2887 0.4082 ( 10326 PWs) bands (ev): -19.9747 -19.9747 -15.8099 -15.8099 -15.5649 -15.5649 -15.5568 -15.5568 -15.4945 -15.4945 -10.6058 -10.6058 -5.4457 -5.4457 -4.7028 -4.7028 -4.6527 -4.6527 -4.3339 -4.3339 -2.9919 -2.9919 -2.9878 -2.9878 -0.3232 -0.3232 -0.1887 -0.1887 0.1401 0.1401 0.2065 0.2065 0.2357 0.2357 0.8123 0.8123 1.1300 1.1300 1.1337 1.1337 3.4630 3.4630 4.5936 4.5936 5.5340 5.5340 5.5731 5.5731 k = 0.5000-0.2742 0.4185 ( 10298 PWs) bands (ev): -19.9747 -19.9747 -15.8102 -15.8096 -15.5660 -15.5654 -15.5576 -15.5576 -15.4929 -15.4929 -10.6058 -10.6058 -5.4469 -5.4443 -4.7040 -4.7019 -4.6529 -4.6528 -4.3364 -4.3312 -2.9986 -2.9917 -2.9860 -2.9828 -0.3242 -0.3240 -0.1886 -0.1874 0.1389 0.1421 0.2070 0.2070 0.2360 0.2362 0.8120 0.8125 1.1288 1.1298 1.1328 1.1331 3.4629 3.4635 4.5934 4.5960 5.5326 5.5345 5.5727 5.5727 k = 0.5000-0.2598 0.4287 ( 10286 PWs) bands (ev): -19.9747 -19.9747 -15.8104 -15.8094 -15.5690 -15.5683 -15.5592 -15.5587 -15.4885 -15.4885 -10.6060 -10.6060 -5.4480 -5.4428 -4.7055 -4.7011 -4.6534 -4.6531 -4.3386 -4.3283 -3.0056 -2.9939 -2.9834 -2.9751 -0.3271 -0.3266 -0.1873 -0.1849 0.1383 0.1449 0.2085 0.2085 0.2370 0.2373 0.8117 0.8128 1.1261 1.1281 1.1306 1.1311 3.4631 3.4642 4.5953 4.6004 5.5304 5.5343 5.5715 5.5715 k = 0.5000-0.2454 0.4389 ( 10282 PWs) bands (ev): -19.9747 -19.9747 -15.8107 -15.8091 -15.5742 -15.5736 -15.5605 -15.5592 -15.4823 -15.4822 -10.6063 -10.6063 -5.4489 -5.4411 -4.7074 -4.7006 -4.6542 -4.6537 -4.3405 -4.3253 -3.0124 -2.9960 -2.9807 -2.9671 -0.3316 -0.3310 -0.1848 -0.1811 0.1381 0.1481 0.2109 0.2110 0.2389 0.2391 0.8114 0.8131 1.1219 1.1248 1.1270 1.1277 3.4636 3.4652 4.5993 4.6069 5.5272 5.5332 5.5695 5.5696 k = 0.5000-0.2309 0.4491 ( 10298 PWs) bands (ev): -19.9747 -19.9747 -15.8110 -15.8088 -15.5809 -15.5804 -15.5613 -15.5593 -15.4749 -15.4748 -10.6067 -10.6067 -5.4496 -5.4393 -4.7095 -4.7004 -4.6554 -4.6544 -4.3421 -4.3221 -3.0188 -2.9981 -2.9779 -2.9589 -0.3377 -0.3369 -0.1810 -0.1761 0.1379 0.1515 0.2144 0.2144 0.2418 0.2418 0.8111 0.8134 1.1164 1.1202 1.1222 1.1229 3.4644 3.4665 4.6051 4.6154 5.5229 5.5313 5.5669 5.5673 k = 0.5000-0.2165 0.4593 ( 10298 PWs) bands (ev): -19.9747 -19.9747 -15.8112 -15.8085 -15.5884 -15.5879 -15.5618 -15.5592 -15.4669 -15.4668 -10.6072 -10.6072 -5.4502 -5.4373 -4.7120 -4.7003 -4.6569 -4.6552 -4.3434 -4.3188 -3.0249 -3.0000 -2.9751 -2.9508 -0.3450 -0.3440 -0.1760 -0.1699 0.1374 0.1546 0.2188 0.2188 0.2454 0.2459 0.8107 0.8138 1.1097 1.1143 1.1164 1.1170 3.4654 3.4680 4.6128 4.6257 5.5174 5.5285 5.5638 5.5647 k = 0.5000-0.2021 0.4695 ( 10296 PWs) bands (ev): -19.9746 -19.9746 -15.8114 -15.8083 -15.5961 -15.5957 -15.5623 -15.5590 -15.4587 -15.4586 -10.6078 -10.6077 -5.4506 -5.4353 -4.7147 -4.7005 -4.6586 -4.6560 -4.3445 -4.3155 -3.0306 -3.0018 -2.9723 -2.9427 -0.3532 -0.3521 -0.1699 -0.1625 0.1361 0.1569 0.2241 0.2243 0.2500 0.2510 0.8103 0.8142 1.1019 1.1072 1.1094 1.1099 3.4667 3.4698 4.6221 4.6377 5.5108 5.5246 5.5604 5.5620 k = 0.5000-0.1876 0.4797 ( 10304 PWs) bands (ev): -19.9746 -19.9746 -15.8116 -15.8080 -15.6039 -15.6035 -15.5627 -15.5588 -15.4504 -15.4504 -10.6084 -10.6084 -5.4509 -5.4332 -4.7178 -4.7008 -4.6604 -4.6568 -4.3453 -4.3122 -3.0358 -3.0035 -2.9695 -2.9347 -0.3622 -0.3610 -0.1627 -0.1541 0.1338 0.1579 0.2304 0.2307 0.2556 0.2570 0.8099 0.8147 1.0930 1.0993 1.1016 1.1020 3.4681 3.4717 4.6329 4.6511 5.5029 5.5195 5.5570 5.5592 k = 0.5000-0.1732 0.4899 ( 10304 PWs) bands (ev): -19.9746 -19.9746 -15.8118 -15.8077 -15.6115 -15.6111 -15.5630 -15.5586 -15.4424 -15.4423 -10.6091 -10.6090 -5.4511 -5.4311 -4.7211 -4.7014 -4.6624 -4.6575 -4.3459 -4.3090 -3.0406 -3.0050 -2.9667 -2.9269 -0.3715 -0.3702 -0.1544 -0.1446 0.1303 0.1573 0.2377 0.2380 0.2621 0.2638 0.8094 0.8152 1.0834 1.0907 1.0930 1.0933 3.4697 3.4737 4.6448 4.6658 5.4940 5.5133 5.5538 5.5565 k = 0.5000-0.1588 0.5001 ( 10306 PWs) bands (ev): -19.9745 -19.9745 -15.8120 -15.8075 -15.6188 -15.6184 -15.5633 -15.5585 -15.4347 -15.4346 -10.6098 -10.6098 -5.4511 -5.4290 -4.7245 -4.7022 -4.6643 -4.6582 -4.3463 -4.3058 -3.0450 -3.0063 -2.9640 -2.9194 -0.3810 -0.3797 -0.1451 -0.1341 0.1257 0.1552 0.2458 0.2461 0.2692 0.2711 0.8089 0.8159 1.0732 1.0816 1.0838 1.0840 3.4714 3.4758 4.6577 4.6814 5.4840 5.5061 5.5508 5.5539 k = 0.5000-0.1443 0.5103 ( 10300 PWs) bands (ev): -19.9745 -19.9745 -15.8122 -15.8073 -15.6257 -15.6253 -15.5636 -15.5583 -15.4273 -15.4272 -10.6106 -10.6105 -5.4511 -5.4269 -4.7281 -4.7032 -4.6662 -4.6587 -4.3466 -4.3029 -3.0490 -3.0075 -2.9615 -2.9122 -0.3905 -0.3891 -0.1349 -0.1228 0.1200 0.1515 0.2545 0.2547 0.2768 0.2786 0.8083 0.8166 1.0627 1.0722 1.0742 1.0745 3.4731 3.4779 4.6712 4.6977 5.4733 5.4980 5.5481 5.5515 k = 0.5000-0.1299 0.5205 ( 10292 PWs) bands (ev): -19.9745 -19.9744 -15.8124 -15.8071 -15.6321 -15.6318 -15.5639 -15.5581 -15.4204 -15.4204 -10.6113 -10.6112 -5.4509 -5.4248 -4.7316 -4.7044 -4.6679 -4.6592 -4.3466 -4.3000 -3.0525 -3.0086 -2.9590 -2.9054 -0.3996 -0.3982 -0.1238 -0.1106 0.1131 0.1463 0.2635 0.2637 0.2845 0.2862 0.8078 0.8174 1.0520 1.0628 1.0646 1.0649 3.4749 3.4800 4.6851 4.7144 5.4621 5.4893 5.5457 5.5492 k = 0.5000-0.1155 0.5307 ( 10290 PWs) bands (ev): -19.9744 -19.9744 -15.8125 -15.8069 -15.6380 -15.6377 -15.5641 -15.5580 -15.4141 -15.4140 -10.6120 -10.6120 -5.4508 -5.4229 -4.7351 -4.7057 -4.6695 -4.6595 -4.3466 -4.2975 -3.0557 -3.0095 -2.9568 -2.8992 -0.4083 -0.4068 -0.1121 -0.0979 0.1052 0.1397 0.2726 0.2727 0.2920 0.2935 0.8072 0.8182 1.0414 1.0533 1.0554 1.0554 3.4766 3.4821 4.6989 4.7310 5.4506 5.4803 5.5435 5.5471 k = 0.5000-0.1010 0.5409 ( 10294 PWs) bands (ev): -19.9744 -19.9744 -15.8126 -15.8067 -15.6433 -15.6430 -15.5643 -15.5578 -15.4084 -15.4083 -10.6127 -10.6126 -5.4506 -5.4211 -4.7385 -4.7071 -4.6708 -4.6598 -4.3465 -4.2951 -3.0584 -3.0103 -2.9547 -2.8935 -0.4163 -0.4148 -0.0997 -0.0846 0.0964 0.1320 0.2816 0.2816 0.2992 0.3003 0.8066 0.8192 1.0311 1.0439 1.0463 1.0468 3.4782 3.4840 4.7123 4.7472 5.4391 5.4713 5.5416 5.5452 k = 0.5000-0.0866 0.5511 ( 10290 PWs) bands (ev): -19.9743 -19.9743 -15.8127 -15.8065 -15.6480 -15.6477 -15.5645 -15.5577 -15.4034 -15.4033 -10.6134 -10.6133 -5.4503 -5.4194 -4.7415 -4.7086 -4.6719 -4.6601 -4.3464 -4.2930 -3.0608 -3.0110 -2.9528 -2.8884 -0.4235 -0.4220 -0.0869 -0.0710 0.0868 0.1233 0.2901 0.2901 0.3057 0.3065 0.8060 0.8201 1.0214 1.0349 1.0378 1.0390 3.4797 3.4857 4.7250 4.7626 5.4281 5.4627 5.5399 5.5435 k = 0.5000-0.0722 0.5613 ( 10288 PWs) bands (ev): -19.9743 -19.9743 -15.8128 -15.8064 -15.6520 -15.6517 -15.5647 -15.5576 -15.3990 -15.3989 -10.6139 -10.6138 -5.4501 -5.4179 -4.7443 -4.7100 -4.6728 -4.6602 -4.3463 -4.2912 -3.0627 -3.0116 -2.9512 -2.8841 -0.4299 -0.4283 -0.0739 -0.0575 0.0766 0.1139 0.2979 0.2980 0.3115 0.3119 0.8055 0.8210 1.0127 1.0268 1.0302 1.0322 3.4811 3.4873 4.7366 4.7766 5.4178 5.4546 5.5384 5.5420 k = 0.5000-0.0577 0.5715 ( 10282 PWs) bands (ev): -19.9743 -19.9743 -15.8129 -15.8063 -15.6554 -15.6550 -15.5648 -15.5575 -15.3954 -15.3953 -10.6144 -10.6143 -5.4499 -5.4167 -4.7466 -4.7113 -4.6735 -4.6604 -4.3461 -4.2897 -3.0643 -3.0121 -2.9499 -2.8804 -0.4352 -0.4335 -0.0608 -0.0442 0.0659 0.1041 0.3049 0.3051 0.3162 0.3163 0.8050 0.8219 1.0050 1.0197 1.0236 1.0263 3.4823 3.4886 4.7467 4.7890 5.4086 5.4474 5.5372 5.5408 k = 0.5000-0.0433 0.5818 ( 10286 PWs) bands (ev): -19.9743 -19.9743 -15.8130 -15.8062 -15.6580 -15.6576 -15.5649 -15.5574 -15.3926 -15.3925 -10.6148 -10.6147 -5.4497 -5.4157 -4.7485 -4.7123 -4.6740 -4.6605 -4.3459 -4.2885 -3.0656 -3.0124 -2.9488 -2.8775 -0.4394 -0.4377 -0.0482 -0.0318 0.0552 0.0945 0.3108 0.3109 0.3196 0.3199 0.8046 0.8226 0.9988 1.0139 1.0183 1.0217 3.4832 3.4897 4.7550 4.7992 5.4010 5.4415 5.5363 5.5398 k = 0.5000-0.0289 0.5920 ( 10292 PWs) bands (ev): -19.9743 -19.9743 -15.8130 -15.8061 -15.6599 -15.6595 -15.5650 -15.5574 -15.3905 -15.3904 -10.6151 -10.6150 -5.4496 -5.4150 -4.7499 -4.7131 -4.6743 -4.6605 -4.3458 -4.2877 -3.0664 -3.0127 -2.9480 -2.8754 -0.4424 -0.4408 -0.0368 -0.0212 0.0451 0.0858 0.3154 0.3155 0.3217 0.3224 0.8043 0.8232 0.9942 1.0095 1.0144 1.0183 3.4839 3.4905 4.7611 4.8068 5.3952 5.4371 5.5356 5.5391 k = 0.5000-0.0144 0.6022 ( 10292 PWs) bands (ev): -19.9743 -19.9742 -15.8130 -15.8061 -15.6610 -15.6606 -15.5650 -15.5574 -15.3893 -15.3892 -10.6153 -10.6152 -5.4495 -5.4145 -4.7508 -4.7136 -4.6745 -4.6605 -4.3458 -4.2872 -3.0669 -3.0128 -2.9476 -2.8742 -0.4443 -0.4426 -0.0281 -0.0137 0.0373 0.0795 0.3184 0.3186 0.3227 0.3237 0.8041 0.8236 0.9913 1.0069 1.0120 1.0162 3.4843 3.4909 4.7649 4.8115 5.3916 5.4344 5.5352 5.5386 k = 0.5000-0.0000 0.6124 ( 10284 PWs) bands (ev): -19.9742 -19.9742 -15.8130 -15.8061 -15.6614 -15.6610 -15.5651 -15.5574 -15.3889 -15.3888 -10.6153 -10.6152 -5.4495 -5.4144 -4.7511 -4.7138 -4.6746 -4.6606 -4.3457 -4.2870 -3.0671 -3.0128 -2.9474 -2.8737 -0.4449 -0.4432 -0.0247 -0.0110 0.0341 0.0771 0.3195 0.3199 0.3229 0.3241 0.8040 0.8237 0.9904 1.0060 1.0112 1.0155 3.4844 3.4911 4.7662 4.8130 5.3904 5.4334 5.5351 5.5385 k = 0.5000-0.0000 0.6124 ( 10284 PWs) bands (ev): -19.9742 -19.9742 -15.8130 -15.8061 -15.6614 -15.6610 -15.5651 -15.5574 -15.3889 -15.3888 -10.6153 -10.6152 -5.4495 -5.4144 -4.7511 -4.7138 -4.6746 -4.6606 -4.3457 -4.2870 -3.0671 -3.0128 -2.9474 -2.8737 -0.4449 -0.4432 -0.0247 -0.0110 0.0341 0.0771 0.3195 0.3199 0.3229 0.3241 0.8040 0.8237 0.9904 1.0060 1.0112 1.0155 3.4844 3.4911 4.7662 4.8130 5.3904 5.4334 5.5351 5.5385 k = 0.4911 0.0155 0.6124 ( 10294 PWs) bands (ev): -19.9743 -19.9743 -15.8132 -15.8062 -15.6612 -15.6604 -15.5650 -15.5573 -15.3891 -15.3889 -10.6155 -10.6154 -5.4492 -5.4142 -4.7510 -4.7138 -4.6748 -4.6608 -4.3455 -4.2870 -3.0669 -3.0127 -2.9477 -2.8737 -0.4448 -0.4431 -0.0264 -0.0120 0.0361 0.0785 0.3188 0.3193 0.3227 0.3237 0.8039 0.8235 0.9848 0.9975 1.0187 1.0251 3.4835 3.4902 4.7660 4.8127 5.3909 5.4338 5.5346 5.5383 k = 0.4821 0.0309 0.6124 ( 10282 PWs) bands (ev): -19.9743 -19.9743 -15.8135 -15.8066 -15.6605 -15.6591 -15.5649 -15.5573 -15.3896 -15.3892 -10.6161 -10.6160 -5.4485 -5.4137 -4.7509 -4.7139 -4.6755 -4.6616 -4.3449 -4.2872 -3.0663 -3.0122 -2.9485 -2.8735 -0.4444 -0.4427 -0.0308 -0.0149 0.0414 0.0822 0.3170 0.3180 0.3218 0.3225 0.8037 0.8231 0.9741 0.9859 1.0334 1.0408 3.4810 3.4876 4.7654 4.8115 5.3923 5.4348 5.5334 5.5376 k = 0.4732 0.0464 0.6124 ( 10283 PWs) bands (ev): -19.9744 -19.9744 -15.8142 -15.8073 -15.6593 -15.6571 -15.5648 -15.5573 -15.3903 -15.3898 -10.6169 -10.6169 -5.4475 -5.4129 -4.7507 -4.7140 -4.6766 -4.6627 -4.3440 -4.2874 -3.0652 -3.0115 -2.9499 -2.8731 -0.4439 -0.4421 -0.0369 -0.0190 0.0490 0.0878 0.3144 0.3156 0.3202 0.3209 0.8036 0.8227 0.9624 0.9742 1.0512 1.0586 3.4771 3.4835 4.7644 4.8098 5.3946 5.4364 5.5314 5.5364 k = 0.4643 0.0619 0.6124 ( 10279 PWs) bands (ev): -19.9745 -19.9745 -15.8149 -15.8081 -15.6575 -15.6547 -15.5646 -15.5572 -15.3913 -15.3906 -10.6180 -10.6179 -5.4461 -5.4120 -4.7503 -4.7140 -4.6780 -4.6642 -4.3427 -4.2878 -3.0636 -3.0108 -2.9518 -2.8725 -0.4433 -0.4413 -0.0437 -0.0240 0.0581 0.0946 0.3109 0.3120 0.3186 0.3192 0.8037 0.8225 0.9505 0.9625 1.0705 1.0777 3.4720 3.4782 4.7632 4.8075 5.3978 5.4388 5.5288 5.5347 k = 0.4554 0.0773 0.6124 ( 10290 PWs) bands (ev): -19.9746 -19.9746 -15.8159 -15.8091 -15.6554 -15.6520 -15.5643 -15.5571 -15.3924 -15.3916 -10.6192 -10.6191 -5.4445 -5.4109 -4.7498 -4.7140 -4.6798 -4.6660 -4.3412 -4.2883 -3.0616 -3.0102 -2.9541 -2.8718 -0.4427 -0.4404 -0.0505 -0.0292 0.0679 0.1022 0.3066 0.3071 0.3171 0.3175 0.8042 0.8226 0.9387 0.9511 1.0905 1.0973 3.4660 3.4720 4.7619 4.8048 5.4019 5.4418 5.5257 5.5324 k = 0.4464 0.0928 0.6124 ( 10287 PWs) bands (ev): -19.9748 -19.9748 -15.8169 -15.8102 -15.6531 -15.6491 -15.5639 -15.5570 -15.3937 -15.3927 -10.6205 -10.6204 -5.4428 -5.4098 -4.7490 -4.7139 -4.6819 -4.6679 -4.3395 -4.2890 -3.0591 -3.0097 -2.9567 -2.8710 -0.4420 -0.4395 -0.0572 -0.0344 0.0782 0.1100 0.3013 0.3018 0.3156 0.3159 0.8052 0.8232 0.9271 0.9400 1.1104 1.1167 3.4594 3.4652 4.7604 4.8019 5.4067 5.4454 5.5220 5.5297 k = 0.4375 0.1083 0.6124 ( 10279 PWs) bands (ev): -19.9749 -19.9749 -15.8179 -15.8113 -15.6507 -15.6462 -15.5634 -15.5570 -15.3950 -15.3939 -10.6218 -10.6217 -5.4411 -5.4087 -4.7481 -4.7138 -4.6841 -4.6698 -4.3377 -4.2897 -3.0562 -3.0097 -2.9594 -2.8701 -0.4413 -0.4385 -0.0633 -0.0393 0.0887 0.1178 0.2949 0.2965 0.3140 0.3146 0.8069 0.8243 0.9159 0.9292 1.1296 1.1354 3.4526 3.4581 4.7589 4.7989 5.4120 5.4495 5.5180 5.5265 k = 0.4286 0.1237 0.6124 ( 10296 PWs) bands (ev): -19.9750 -19.9750 -15.8190 -15.8124 -15.6482 -15.6434 -15.5628 -15.5569 -15.3963 -15.3951 -10.6231 -10.6230 -5.4393 -5.4077 -4.7470 -4.7137 -4.6865 -4.6717 -4.3359 -4.2906 -3.0529 -3.0102 -2.9620 -2.8692 -0.4407 -0.4376 -0.0689 -0.0438 0.0991 0.1253 0.2881 0.2911 0.3125 0.3133 0.8092 0.8260 0.9051 0.9188 1.1476 1.1527 3.4458 3.4510 4.7574 4.7960 5.4178 5.4540 5.5136 5.5228 k = 0.4196 0.1392 0.6124 ( 10303 PWs) bands (ev): -19.9751 -19.9751 -15.8199 -15.8134 -15.6459 -15.6408 -15.5621 -15.5570 -15.3976 -15.3963 -10.6242 -10.6241 -5.4377 -5.4067 -4.7458 -4.7136 -4.6888 -4.6735 -4.3341 -4.2915 -3.0492 -3.0114 -2.9644 -2.8683 -0.4401 -0.4368 -0.0738 -0.0477 0.1091 0.1321 0.2814 0.2857 0.3112 0.3122 0.8122 0.8282 0.8949 0.9090 1.1637 1.1683 3.4394 3.4443 4.7560 4.7933 5.4238 5.4587 5.5090 5.5189 k = 0.4107 0.1546 0.6124 ( 10297 PWs) bands (ev): -19.9752 -19.9752 -15.8207 -15.8143 -15.6439 -15.6385 -15.5614 -15.5571 -15.3988 -15.3973 -10.6252 -10.6251 -5.4363 -5.4059 -4.7446 -4.7136 -4.6910 -4.6751 -4.3324 -4.2924 -3.0451 -3.0133 -2.9664 -2.8676 -0.4396 -0.4361 -0.0778 -0.0510 0.1186 0.1381 0.2749 0.2807 0.3100 0.3113 0.8159 0.8308 0.8855 0.8999 1.1776 1.1817 3.4337 3.4384 4.7549 4.7908 5.4298 5.4635 5.5045 5.5146 k = 0.4018 0.1701 0.6124 ( 10291 PWs) bands (ev): -19.9753 -19.9753 -15.8214 -15.8150 -15.6422 -15.6367 -15.5607 -15.5573 -15.3998 -15.3982 -10.6261 -10.6259 -5.4351 -5.4052 -4.7434 -4.7136 -4.6928 -4.6765 -4.3309 -4.2932 -3.0408 -3.0159 -2.9680 -2.8670 -0.4392 -0.4355 -0.0810 -0.0537 0.1272 0.1427 0.2691 0.2762 0.3091 0.3105 0.8202 0.8335 0.8772 0.8917 1.1889 1.1924 3.4290 3.4334 4.7539 4.7888 5.4355 5.4681 5.5003 5.5102 k = 0.3929 0.1856 0.6124 ( 10286 PWs) bands (ev): -19.9754 -19.9754 -15.8219 -15.8155 -15.6409 -15.6353 -15.5599 -15.5576 -15.4005 -15.3989 -10.6267 -10.6265 -5.4343 -5.4047 -4.7424 -4.7137 -4.6941 -4.6776 -4.3298 -4.2938 -3.0364 -3.0193 -2.9690 -2.8665 -0.4389 -0.4350 -0.0834 -0.0555 0.1344 0.1457 0.2645 0.2727 0.3084 0.3099 0.8248 0.8356 0.8705 0.8848 1.1972 1.2003 3.4254 3.4297 4.7532 4.7873 5.4403 5.4720 5.4971 5.5058 k = 0.3839 0.2010 0.6124 ( 10287 PWs) bands (ev): -19.9754 -19.9754 -15.8222 -15.8159 -15.6402 -15.6345 -15.5592 -15.5580 -15.4010 -15.3993 -10.6270 -10.6269 -5.4337 -5.4045 -4.7417 -4.7138 -4.6950 -4.6782 -4.3291 -4.2943 -3.0319 -3.0232 -2.9696 -2.8662 -0.4387 -0.4348 -0.0848 -0.0567 0.1397 0.1469 0.2615 0.2704 0.3080 0.3095 0.8292 0.8362 0.8663 0.8798 1.2023 1.2051 3.4232 3.4274 4.7528 4.7864 5.4438 5.4746 5.4957 5.5020 k = 0.3750 0.2165 0.6124 ( 10283 PWs) bands (ev): -19.9754 -19.9754 -15.8224 -15.8160 -15.6399 -15.6342 -15.5587 -15.5585 -15.4011 -15.3995 -10.6272 -10.6271 -5.4335 -5.4044 -4.7415 -4.7138 -4.6953 -4.6784 -4.3288 -4.2944 -3.0276 -3.0272 -2.9698 -2.8661 -0.4387 -0.4347 -0.0852 -0.0571 0.1419 0.1470 0.2605 0.2697 0.3078 0.3094 0.8318 0.8354 0.8649 0.8779 1.2040 1.2067 3.4225 3.4266 4.7526 4.7861 5.4451 5.4755 5.4958 5.5001 k = 0.3750 0.2165 0.6124 ( 10283 PWs) bands (ev): -19.9754 -19.9754 -15.8224 -15.8160 -15.6399 -15.6342 -15.5587 -15.5585 -15.4011 -15.3995 -10.6272 -10.6271 -5.4335 -5.4044 -4.7415 -4.7138 -4.6953 -4.6784 -4.3288 -4.2944 -3.0276 -3.0272 -2.9698 -2.8661 -0.4387 -0.4347 -0.0852 -0.0571 0.1419 0.1470 0.2605 0.2697 0.3078 0.3094 0.8318 0.8354 0.8649 0.8779 1.2040 1.2067 3.4225 3.4266 4.7526 4.7861 5.4451 5.4755 5.4958 5.5001 k = 0.3661 0.2114 0.5978 ( 10301 PWs) bands (ev): -19.9757 -19.9757 -15.8245 -15.8180 -15.6412 -15.6354 -15.5584 -15.5582 -15.3958 -15.3941 -10.6318 -10.6316 -5.4286 -5.3984 -4.7459 -4.7165 -4.7020 -4.6823 -4.3251 -4.2923 -3.0290 -3.0242 -2.9691 -2.8590 -0.4472 -0.4433 -0.0715 -0.0401 0.1388 0.1421 0.2616 0.2692 0.3175 0.3184 0.8335 0.8375 0.8512 0.8576 1.2128 1.2156 3.4096 3.4136 4.7711 4.8064 5.4344 5.4665 5.4858 5.4900 k = 0.3571 0.2062 0.5832 ( 10301 PWs) bands (ev): -19.9761 -19.9761 -15.8267 -15.8202 -15.6416 -15.6358 -15.5581 -15.5579 -15.3909 -15.3892 -10.6370 -10.6369 -5.4229 -5.3919 -4.7506 -4.7196 -4.7091 -4.6864 -4.3210 -4.2902 -3.0299 -3.0207 -2.9682 -2.8525 -0.4546 -0.4509 -0.0574 -0.0225 0.1351 0.1365 0.2606 0.2662 0.3275 0.3276 0.8187 0.8368 0.8472 0.8541 1.2219 1.2246 3.3947 3.3986 4.7892 4.8262 5.4235 5.4569 5.4756 5.4795 k = 0.3482 0.2010 0.5686 ( 10295 PWs) bands (ev): -19.9765 -19.9765 -15.8288 -15.8224 -15.6411 -15.6355 -15.5577 -15.5576 -15.3866 -15.3848 -10.6429 -10.6428 -5.4164 -5.3847 -4.7555 -4.7229 -4.7165 -4.6909 -4.3167 -4.2882 -3.0303 -3.0167 -2.9671 -2.8466 -0.4607 -0.4575 -0.0433 -0.0046 0.1302 0.1308 0.2574 0.2606 0.3368 0.3375 0.8034 0.8229 0.8542 0.8616 1.2310 1.2338 3.3777 3.3815 4.8066 4.8453 5.4123 5.4463 5.4655 5.4685 k = 0.3393 0.1959 0.5541 ( 10293 PWs) bands (ev): -19.9770 -19.9770 -15.8308 -15.8244 -15.6399 -15.6344 -15.5574 -15.5573 -15.3827 -15.3809 -10.6496 -10.6494 -5.4091 -5.3769 -4.7607 -4.7272 -4.7236 -4.6956 -4.3121 -4.2863 -3.0303 -3.0124 -2.9658 -2.8414 -0.4655 -0.4628 -0.0295 0.0136 0.1233 0.1262 0.2517 0.2523 0.3460 0.3474 0.7912 0.8113 0.8634 0.8707 1.2403 1.2430 3.3587 3.3622 4.8233 4.8633 5.4008 5.4348 5.4556 5.4571 k = 0.3304 0.1907 0.5395 ( 10293 PWs) bands (ev): -19.9777 -19.9776 -15.8326 -15.8264 -15.6380 -15.6326 -15.5571 -15.5570 -15.3793 -15.3774 -10.6571 -10.6569 -5.4008 -5.3684 -4.7661 -4.7340 -4.7288 -4.7007 -4.3074 -4.2844 -3.0297 -3.0078 -2.9642 -2.8369 -0.4688 -0.4667 -0.0162 0.0317 0.1159 0.1213 0.2415 0.2437 0.3550 0.3570 0.7824 0.8030 0.8738 0.8811 1.2496 1.2523 3.3376 3.3409 4.8388 4.8800 5.3891 5.4222 5.4453 5.4458 k = 0.3214 0.1856 0.5249 ( 10297 PWs) bands (ev): -19.9784 -19.9783 -15.8340 -15.8280 -15.6355 -15.6303 -15.5567 -15.5566 -15.3764 -15.3745 -10.6653 -10.6651 -5.3918 -5.3592 -4.7718 -4.7423 -4.7331 -4.7060 -4.3025 -4.2825 -3.0287 -3.0031 -2.9621 -2.8330 -0.4705 -0.4691 -0.0040 0.0493 0.1083 0.1165 0.2285 0.2336 0.3639 0.3662 0.7775 0.7982 0.8853 0.8926 1.2590 1.2617 3.3145 3.3176 4.8532 4.8953 5.3771 5.4087 5.4332 5.4362 k = 0.3125 0.1804 0.5103 ( 10295 PWs) bands (ev): -19.9791 -19.9791 -15.8351 -15.8292 -15.6324 -15.6275 -15.5564 -15.5563 -15.3740 -15.3721 -10.6744 -10.6742 -5.3818 -5.3494 -4.7778 -4.7511 -4.7374 -4.7117 -4.2975 -4.2805 -3.0270 -2.9983 -2.9595 -2.8298 -0.4704 -0.4699 0.0063 0.0649 0.1015 0.1120 0.2137 0.2219 0.3725 0.3750 0.7763 0.7969 0.8980 0.9053 1.2683 1.2710 3.2894 3.2923 4.8662 4.9090 5.3647 5.3944 5.4208 5.4266 k = 0.3036 0.1753 0.4957 ( 10293 PWs) bands (ev): -19.9800 -19.9800 -15.8357 -15.8300 -15.6290 -15.6243 -15.5560 -15.5559 -15.3720 -15.3701 -10.6843 -10.6841 -5.3710 -5.3388 -4.7840 -4.7601 -4.7419 -4.7176 -4.2924 -4.2785 -3.0249 -2.9937 -2.9563 -2.8273 -0.4689 -0.4685 0.0140 0.0734 0.1002 0.1082 0.1979 0.2095 0.3808 0.3833 0.7786 0.7988 0.9118 0.9190 1.2777 1.2803 3.2623 3.2650 4.8777 4.9210 5.3518 5.3792 5.4083 5.4168 k = 0.2946 0.1701 0.4811 ( 10283 PWs) bands (ev): -19.9810 -19.9810 -15.8357 -15.8303 -15.6252 -15.6207 -15.5557 -15.5556 -15.3705 -15.3686 -10.6950 -10.6948 -5.3593 -5.3276 -4.7905 -4.7695 -4.7466 -4.7237 -4.2873 -4.2764 -3.0221 -2.9893 -2.9524 -2.8254 -0.4660 -0.4647 0.0183 0.0695 0.1048 0.1084 0.1826 0.1977 0.3885 0.3909 0.7844 0.8039 0.9266 0.9338 1.2869 1.2895 3.2333 3.2358 4.8878 4.9311 5.3384 5.3634 5.3957 5.4069 k = 0.2857 0.1650 0.4666 ( 10283 PWs) bands (ev): -19.9821 -19.9821 -15.8351 -15.8299 -15.6212 -15.6169 -15.5553 -15.5552 -15.3694 -15.3676 -10.7066 -10.7064 -5.3469 -5.3158 -4.7973 -4.7790 -4.7516 -4.7302 -4.2821 -4.2742 -3.0188 -2.9851 -2.9479 -2.8240 -0.4612 -0.4588 0.0185 0.0601 0.1008 0.1158 0.1716 0.1882 0.3958 0.3980 0.7932 0.8119 0.9425 0.9496 1.2961 1.2986 3.2025 3.2048 4.8963 4.9395 5.3243 5.3469 5.3830 5.3966 k = 0.2768 0.1598 0.4520 ( 10279 PWs) bands (ev): -19.9833 -19.9833 -15.8339 -15.8290 -15.6169 -15.6129 -15.5550 -15.5548 -15.3687 -15.3669 -10.7190 -10.7188 -5.3337 -5.3033 -4.8043 -4.7887 -4.7568 -4.7368 -4.2770 -4.2719 -3.0150 -2.9811 -2.9428 -2.8232 -0.4544 -0.4510 0.0151 0.0487 0.0942 0.1126 0.1713 0.1832 0.4025 0.4044 0.8048 0.8225 0.9593 0.9663 1.3051 1.3075 3.1700 3.1720 4.9034 4.9460 5.3095 5.3298 5.3702 5.3858 k = 0.2679 0.1546 0.4374 ( 10279 PWs) bands (ev): -19.9846 -19.9846 -15.8320 -15.8273 -15.6126 -15.6088 -15.5546 -15.5545 -15.3685 -15.3666 -10.7322 -10.7320 -5.3197 -5.2903 -4.8116 -4.7985 -4.7623 -4.7437 -4.2718 -4.2695 -3.0106 -2.9772 -2.9371 -2.8228 -0.4455 -0.4410 0.0085 0.0362 0.0838 0.0989 0.1808 0.1837 0.4086 0.4101 0.8190 0.8356 0.9770 0.9839 1.3141 1.3164 3.1357 3.1375 4.9089 4.9509 5.2940 5.3121 5.3573 5.3744 k = 0.2589 0.1495 0.4228 ( 10285 PWs) bands (ev): -19.9860 -19.9860 -15.8293 -15.8249 -15.6081 -15.6045 -15.5542 -15.5541 -15.3685 -15.3668 -10.7462 -10.7460 -5.3051 -5.2769 -4.8191 -4.8083 -4.7679 -4.7508 -4.2669 -4.2667 -3.0057 -2.9734 -2.9312 -2.8229 -0.4344 -0.4289 -0.0005 0.0228 0.0697 0.0809 0.1887 0.1943 0.4141 0.4152 0.8355 0.8510 0.9955 1.0023 1.3228 1.3251 3.0998 3.1015 4.9131 4.9540 5.2778 5.2939 5.3441 5.3623 k = 0.2500 0.1443 0.4082 ( 10297 PWs) bands (ev): -19.9875 -19.9875 -15.8259 -15.8217 -15.6037 -15.6003 -15.5539 -15.5538 -15.3690 -15.3673 -10.7609 -10.7607 -5.2899 -5.2629 -4.8267 -4.8182 -4.7739 -4.7581 -4.2641 -4.2617 -3.0004 -2.9694 -2.9249 -2.8233 -0.4210 -0.4146 -0.0112 0.0086 0.0533 0.0614 0.1968 0.2086 0.4190 0.4196 0.8542 0.8684 1.0147 1.0214 1.3314 1.3336 3.0623 3.0639 4.9160 4.9557 5.2608 5.2753 5.3305 5.3494 k = 0.2411 0.1392 0.3937 ( 10273 PWs) bands (ev): -19.9891 -19.9891 -15.8218 -15.8178 -15.5992 -15.5961 -15.5535 -15.5534 -15.3698 -15.3681 -10.7763 -10.7761 -5.2742 -5.2486 -4.8345 -4.8282 -4.7800 -4.7656 -4.2612 -4.2567 -2.9945 -2.9653 -2.9186 -2.8240 -0.4055 -0.3982 -0.0233 -0.0064 0.0355 0.0415 0.2067 0.2230 0.4233 0.4235 0.8747 0.8877 1.0346 1.0411 1.3398 1.3419 3.0234 3.0249 4.9177 4.9560 5.2433 5.2562 5.3164 5.3356 k = 0.2321 0.1340 0.3791 ( 10273 PWs) bands (ev): -19.9907 -19.9907 -15.8168 -15.8131 -15.5949 -15.5919 -15.5532 -15.5530 -15.3709 -15.3693 -10.7923 -10.7921 -5.2580 -5.2340 -4.8424 -4.8381 -4.7863 -4.7732 -4.2581 -4.2518 -2.9882 -2.9610 -2.9121 -2.8249 -0.3877 -0.3797 -0.0364 -0.0219 0.0172 0.0217 0.2175 0.2369 0.4267 0.4269 0.8970 0.9088 1.0550 1.0614 1.3480 1.3500 2.9831 2.9845 4.9183 4.9550 5.2251 5.2368 5.3017 5.3207 k = 0.2232 0.1289 0.3645 ( 10269 PWs) bands (ev): -19.9925 -19.9924 -15.8111 -15.8076 -15.5907 -15.5879 -15.5528 -15.5527 -15.3723 -15.3708 -10.8089 -10.8087 -5.2416 -5.2193 -4.8503 -4.8479 -4.7928 -4.7809 -4.2548 -4.2470 -2.9815 -2.9565 -2.9057 -2.8259 -0.3677 -0.3591 -0.0504 -0.0381 -0.0014 0.0022 0.2287 0.2503 0.4294 0.4300 0.9207 0.9314 1.0758 1.0821 1.3560 1.3579 2.9416 2.9429 4.9179 4.9530 5.2064 5.2170 5.2862 5.3048 k = 0.2143 0.1237 0.3499 ( 10261 PWs) bands (ev): -19.9943 -19.9943 -15.8047 -15.8014 -15.5866 -15.5840 -15.5525 -15.5523 -15.3740 -15.3726 -10.8260 -10.8258 -5.2249 -5.2044 -4.8583 -4.8575 -4.7994 -4.7887 -4.2513 -4.2423 -2.9744 -2.9516 -2.8994 -2.8270 -0.3457 -0.3365 -0.0649 -0.0547 -0.0199 -0.0167 0.2400 0.2629 0.4316 0.4325 0.9458 0.9554 1.0971 1.1032 1.3637 1.3655 2.8989 2.9001 4.9166 4.9500 5.1874 5.1970 5.2699 5.2879 k = 0.2054 0.1186 0.3353 ( 10271 PWs) bands (ev): -19.9961 -19.9961 -15.7975 -15.7944 -15.5827 -15.5803 -15.5522 -15.5520 -15.3760 -15.3746 -10.8435 -10.8433 -5.2080 -5.1894 -4.8671 -4.8663 -4.8062 -4.7965 -4.2477 -4.2378 -2.9670 -2.9464 -2.8933 -2.8282 -0.3216 -0.3122 -0.0797 -0.0715 -0.0382 -0.0352 0.2512 0.2749 0.4333 0.4345 0.9720 0.9806 1.1186 1.1246 1.3712 1.3729 2.8551 2.8563 4.9145 4.9461 5.1679 5.1768 5.2527 5.2698 k = 0.1964 0.1134 0.3208 ( 10263 PWs) bands (ev): -19.9980 -19.9980 -15.7896 -15.7867 -15.5791 -15.5768 -15.5518 -15.5516 -15.3783 -15.3770 -10.8613 -10.8611 -5.1912 -5.1746 -4.8763 -4.8741 -4.8130 -4.8044 -4.2439 -4.2333 -2.9593 -2.9410 -2.8873 -2.8293 -0.2959 -0.2864 -0.0947 -0.0883 -0.0559 -0.0530 0.2622 0.2861 0.4346 0.4361 0.9992 1.0069 1.1403 1.1461 1.3784 1.3801 2.8103 2.8115 4.9118 4.9416 5.1483 5.1565 5.2346 5.2507 k = 0.1875 0.1083 0.3062 ( 10271 PWs) bands (ev): -20.0000 -20.0000 -15.7810 -15.7783 -15.5756 -15.5735 -15.5515 -15.5513 -15.3809 -15.3797 -10.8794 -10.8792 -5.1745 -5.1600 -4.8853 -4.8818 -4.8200 -4.8123 -4.2400 -4.2290 -2.9513 -2.9351 -2.8815 -2.8303 -0.2689 -0.2598 -0.1093 -0.1049 -0.0728 -0.0699 0.2728 0.2966 0.4356 0.4372 1.0272 1.0340 1.1621 1.1677 1.3854 1.3870 2.7647 2.7659 4.9086 4.9366 5.1285 5.1361 5.2155 5.2306 k = 0.1786 0.1031 0.2916 ( 10267 PWs) bands (ev): -20.0020 -20.0020 -15.7718 -15.7693 -15.5725 -15.5705 -15.5511 -15.5509 -15.3837 -15.3826 -10.8976 -10.8974 -5.1581 -5.1457 -4.8939 -4.8893 -4.8269 -4.8202 -4.2359 -4.2248 -2.9431 -2.9290 -2.8760 -2.8312 -0.2417 -0.2337 -0.1230 -0.1208 -0.0880 -0.0854 0.2832 0.3065 0.4362 0.4380 1.0557 1.0618 1.1838 1.1892 1.3921 1.3936 2.7184 2.7196 4.9048 4.9310 5.1086 5.1157 5.1957 5.2095 k = 0.1696 0.0979 0.2770 ( 10271 PWs) bands (ev): -20.0040 -20.0040 -15.7619 -15.7596 -15.5696 -15.5677 -15.5507 -15.5505 -15.3869 -15.3858 -10.9158 -10.9156 -5.1421 -5.1318 -4.9021 -4.8965 -4.8338 -4.8279 -4.2318 -4.2208 -2.9347 -2.9226 -2.8707 -2.8319 -0.2167 -0.2113 -0.1355 -0.1354 -0.0989 -0.0976 0.2931 0.3156 0.4366 0.4384 1.0847 1.0900 1.2055 1.2107 1.3985 1.3999 2.6715 2.6727 4.9007 4.9251 5.0888 5.0955 5.1750 5.1877 k = 0.1607 0.0928 0.2624 ( 10275 PWs) bands (ev): -20.0060 -20.0060 -15.7515 -15.7494 -15.5670 -15.5652 -15.5504 -15.5502 -15.3903 -15.3893 -10.9339 -10.9338 -5.1266 -5.1185 -4.9098 -4.9033 -4.8407 -4.8356 -4.2275 -4.2169 -2.9263 -2.9159 -2.8656 -2.8324 -0.1996 -0.1988 -0.1485 -0.1468 -0.1014 -0.0988 0.3026 0.3242 0.4367 0.4386 1.1139 1.1185 1.2269 1.2319 1.4046 1.4059 2.6242 2.6253 4.8962 4.9189 5.0691 5.0754 5.1537 5.1651 k = 0.1518 0.0876 0.2479 ( 10271 PWs) bands (ev): -20.0080 -20.0080 -15.7406 -15.7386 -15.5646 -15.5630 -15.5500 -15.5498 -15.3940 -15.3931 -10.9519 -10.9518 -5.1119 -5.1058 -4.9168 -4.9096 -4.8475 -4.8431 -4.2232 -4.2131 -2.9177 -2.9091 -2.8609 -2.8328 -0.1993 -0.1966 -0.1608 -0.1598 -0.0895 -0.0821 0.3117 0.3322 0.4367 0.4386 1.1431 1.1471 1.2479 1.2527 1.4104 1.4117 2.5766 2.5777 4.8915 4.9125 5.0496 5.0557 5.1318 5.1420 k = 0.1429 0.0825 0.2333 ( 10267 PWs) bands (ev): -20.0100 -20.0100 -15.7291 -15.7273 -15.5626 -15.5611 -15.5496 -15.5494 -15.3980 -15.3972 -10.9696 -10.9695 -5.0982 -5.0940 -4.9231 -4.9153 -4.8541 -4.8504 -4.2188 -4.2094 -2.9092 -2.9020 -2.8564 -2.8329 -0.2078 -0.2044 -0.1745 -0.1745 -0.0634 -0.0539 0.3204 0.3396 0.4367 0.4385 1.1721 1.1755 1.2686 1.2732 1.4160 1.4171 2.5288 2.5299 4.8866 4.9059 5.0306 5.0364 5.1096 5.1186 k = 0.1339 0.0773 0.2187 ( 10265 PWs) bands (ev): -20.0119 -20.0119 -15.7173 -15.7157 -15.5608 -15.5595 -15.5491 -15.5490 -15.4023 -15.4017 -10.9870 -10.9869 -5.0856 -5.0832 -4.9285 -4.9203 -4.8606 -4.8575 -4.2145 -4.2059 -2.9007 -2.8949 -2.8522 -2.8328 -0.2192 -0.2161 -0.1900 -0.1894 -0.0303 -0.0202 0.3286 0.3465 0.4366 0.4383 1.2007 1.2036 1.2887 1.2930 1.4212 1.4222 2.4812 2.4823 4.8815 4.8992 5.0121 5.0176 5.0872 5.0950 k = 0.1250 0.0722 0.2041 ( 10253 PWs) bands (ev): -20.0138 -20.0138 -15.7051 -15.7036 -15.5593 -15.5581 -15.5487 -15.5485 -15.4070 -15.4065 -11.0038 -11.0037 -5.0743 -5.0735 -4.9328 -4.9245 -4.8669 -4.8643 -4.2102 -4.2026 -2.8923 -2.8877 -2.8483 -2.8325 -0.2315 -0.2289 -0.2056 -0.2046 0.0061 0.0161 0.3364 0.3528 0.4364 0.4381 1.2287 1.2312 1.3082 1.3123 1.4261 1.4271 2.4338 2.4349 4.8763 4.8923 4.9942 4.9995 5.0649 5.0715 k = 0.1161 0.0670 0.1895 ( 10247 PWs) bands (ev): -20.0156 -20.0156 -15.6926 -15.6913 -15.5581 -15.5570 -15.5482 -15.5481 -15.4121 -15.4116 -11.0200 -11.0199 -5.0650 -5.0646 -4.9360 -4.9278 -4.8729 -4.8708 -4.2060 -4.1994 -2.8841 -2.8805 -2.8446 -2.8320 -0.2439 -0.2418 -0.2210 -0.2198 0.0442 0.0538 0.3438 0.3588 0.4364 0.4378 1.2560 1.2580 1.3269 1.3308 1.4307 1.4316 2.3870 2.3880 4.8709 4.8853 4.9772 4.9821 5.0428 5.0483 k = 0.1071 0.0619 0.1750 ( 10247 PWs) bands (ev): -20.0173 -20.0173 -15.6799 -15.6787 -15.5571 -15.5561 -15.5478 -15.5477 -15.4175 -15.4171 -11.0355 -11.0354 -5.0579 -5.0567 -4.9377 -4.9300 -4.8787 -4.8770 -4.2019 -4.1963 -2.8762 -2.8734 -2.8413 -2.8314 -0.2560 -0.2543 -0.2359 -0.2347 0.0828 0.0919 0.3508 0.3643 0.4364 0.4377 1.2823 1.2839 1.3448 1.3484 1.4351 1.4358 2.3409 2.3419 4.8655 4.8782 4.9611 4.9657 5.0213 5.0256 k = 0.0982 0.0567 0.1604 ( 10271 PWs) bands (ev): -20.0190 -20.0190 -15.6670 -15.6660 -15.5562 -15.5553 -15.5474 -15.5473 -15.4233 -15.4229 -11.0501 -11.0501 -5.0523 -5.0505 -4.9381 -4.9311 -4.8841 -4.8828 -4.1980 -4.1934 -2.8685 -2.8664 -2.8382 -2.8306 -0.2677 -0.2662 -0.2502 -0.2490 0.1214 0.1299 0.3574 0.3695 0.4365 0.4376 1.3073 1.3086 1.3617 1.3651 1.4391 1.4398 2.2960 2.2968 4.8598 4.8709 4.9463 4.9504 5.0004 5.0038 k = 0.0893 0.0515 0.1458 ( 10265 PWs) bands (ev): -20.0206 -20.0206 -15.6540 -15.6531 -15.5555 -15.5547 -15.5470 -15.5469 -15.4294 -15.4292 -11.0639 -11.0639 -5.0481 -5.0462 -4.9372 -4.9312 -4.8892 -4.8882 -4.1943 -4.1906 -2.8613 -2.8598 -2.8354 -2.8297 -0.2786 -0.2774 -0.2638 -0.2626 0.1591 0.1669 0.3639 0.3744 0.4368 0.4377 1.3310 1.3320 1.3776 1.3807 1.4428 1.4434 2.2524 2.2532 4.8540 4.8633 4.9328 4.9364 4.9806 4.9830 k = 0.0804 0.0464 0.1312 ( 10257 PWs) bands (ev): -20.0220 -20.0220 -15.6410 -15.6402 -15.5549 -15.5543 -15.5466 -15.5466 -15.4360 -15.4358 -11.0767 -11.0766 -5.0451 -5.0434 -4.9352 -4.9304 -4.8939 -4.8931 -4.1909 -4.1880 -2.8544 -2.8534 -2.8329 -2.8288 -0.2888 -0.2878 -0.2764 -0.2753 0.1954 0.2024 0.3703 0.3794 0.4372 0.4378 1.3531 1.3538 1.3924 1.3953 1.4462 1.4467 2.2108 2.2114 4.8480 4.8555 4.9208 4.9237 4.9620 4.9636 k = 0.0714 0.0412 0.1166 ( 10255 PWs) bands (ev): -20.0233 -20.0233 -15.6281 -15.6274 -15.5545 -15.5539 -15.5463 -15.5463 -15.4430 -15.4429 -11.0883 -11.0883 -5.0433 -5.0419 -4.9325 -4.9288 -4.8982 -4.8976 -4.1877 -4.1856 -2.8481 -2.8475 -2.8307 -2.8278 -0.2981 -0.2973 -0.2881 -0.2871 0.2294 0.2355 0.3770 0.3846 0.4377 0.4381 1.3733 1.3738 1.4059 1.4086 1.4494 1.4498 2.1713 2.1719 4.8418 4.8475 4.9104 4.9126 4.9448 4.9457 k = 0.0625 0.0361 0.1021 ( 10247 PWs) bands (ev): -20.0245 -20.0245 -15.6154 -15.6148 -15.5541 -15.5536 -15.5460 -15.5460 -15.4503 -15.4503 -11.0988 -11.0988 -5.0424 -5.0413 -4.9293 -4.9267 -4.9020 -4.9017 -4.1849 -4.1834 -2.8424 -2.8420 -2.8287 -2.8268 -0.3065 -0.3059 -0.2987 -0.2978 0.2602 0.2652 0.3843 0.3903 0.4383 0.4385 1.3914 1.3917 1.4183 1.4206 1.4523 1.4526 2.1346 2.1350 4.8354 4.8395 4.9016 4.9031 4.9293 4.9295 k = 0.0536 0.0309 0.0875 ( 10255 PWs) bands (ev): -20.0256 -20.0256 -15.6029 -15.6024 -15.5537 -15.5533 -15.5458 -15.5458 -15.4580 -15.4580 -11.1081 -11.1081 -5.0421 -5.0414 -4.9261 -4.9243 -4.9054 -4.9052 -4.1824 -4.1814 -2.8373 -2.8371 -2.8270 -2.8258 -0.3139 -0.3134 -0.3081 -0.3073 0.2867 0.2904 0.3927 0.3972 0.4389 0.4390 1.4072 1.4074 1.4294 1.4314 1.4550 1.4552 2.1012 2.1015 4.8290 4.8317 4.8944 4.8952 4.9154 4.9156 k = 0.0446 0.0258 0.0729 ( 10249 PWs) bands (ev): -20.0265 -20.0265 -15.5909 -15.5905 -15.5533 -15.5530 -15.5456 -15.5456 -15.4660 -15.4659 -11.1160 -11.1160 -5.0422 -5.0418 -4.9230 -4.9219 -4.9083 -4.9082 -4.1802 -4.1796 -2.8328 -2.8328 -2.8256 -2.8249 -0.3203 -0.3199 -0.3162 -0.3155 0.3079 0.3104 0.4026 0.4055 0.4395 0.4395 1.4204 1.4204 1.4393 1.4410 1.4575 1.4576 2.0715 2.0717 4.8229 4.8244 4.8886 4.8888 4.9033 4.9038 k = 0.0357 0.0206 0.0583 ( 10257 PWs) bands (ev): -20.0272 -20.0272 -15.5796 -15.5793 -15.5528 -15.5525 -15.5455 -15.5455 -15.4740 -15.4740 -11.1226 -11.1226 -5.0426 -5.0424 -4.9202 -4.9197 -4.9107 -4.9107 -4.1784 -4.1781 -2.8292 -2.8291 -2.8245 -2.8241 -0.3255 -0.3252 -0.3229 -0.3223 0.3235 0.3249 0.4135 0.4151 0.4400 0.4401 1.4306 1.4306 1.4479 1.4492 1.4599 1.4599 2.0462 2.0463 4.8172 4.8180 4.8839 4.8840 4.8934 4.8940 k = 0.0268 0.0155 0.0437 ( 10255 PWs) bands (ev): -20.0278 -20.0278 -15.5696 -15.5694 -15.5520 -15.5518 -15.5454 -15.5454 -15.4820 -15.4820 -11.1278 -11.1278 -5.0430 -5.0429 -4.9180 -4.9178 -4.9126 -4.9126 -4.1771 -4.1769 -2.8263 -2.8262 -2.8236 -2.8234 -0.3296 -0.3294 -0.3282 -0.3277 0.3340 0.3346 0.4243 0.4250 0.4405 0.4406 1.4380 1.4380 1.4551 1.4561 1.4620 1.4621 2.0258 2.0259 4.8124 4.8127 4.8803 4.8805 4.8857 4.8863 k = 0.0179 0.0103 0.0292 ( 10255 PWs) bands (ev): -20.0282 -20.0282 -15.5620 -15.5619 -15.5501 -15.5500 -15.5454 -15.5454 -15.4892 -15.4892 -11.1315 -11.1315 -5.0434 -5.0434 -4.9164 -4.9163 -4.9140 -4.9140 -4.1761 -4.1761 -2.8242 -2.8241 -2.8230 -2.8229 -0.3326 -0.3324 -0.3320 -0.3317 0.3404 0.3406 0.4333 0.4335 0.4409 0.4409 1.4427 1.4427 1.4607 1.4613 1.4638 1.4639 2.0109 2.0109 4.8087 4.8088 4.8779 4.8781 4.8803 4.8807 k = 0.0089 0.0052 0.0146 ( 10231 PWs) bands (ev): -20.0285 -20.0285 -15.5582 -15.5582 -15.5470 -15.5470 -15.5453 -15.5453 -15.4948 -15.4948 -11.1337 -11.1337 -5.0437 -5.0437 -4.9154 -4.9154 -4.9148 -4.9148 -4.1755 -4.1755 -2.8229 -2.8229 -2.8226 -2.8226 -0.3344 -0.3343 -0.3342 -0.3341 0.3438 0.3438 0.4392 0.4392 0.4411 0.4412 1.4453 1.4453 1.4643 1.4646 1.4651 1.4652 2.0017 2.0017 4.8064 4.8064 4.8765 4.8766 4.8771 4.8773 k = 0.0000 0.0000 0.0000 ( 10177 PWs) bands (ev): -20.0286 -20.0286 -15.5574 -15.5574 -15.5453 -15.5453 -15.5453 -15.5453 -15.4969 -15.4969 -11.1345 -11.1345 -5.0438 -5.0438 -4.9151 -4.9151 -4.9151 -4.9151 -4.1753 -4.1753 -2.8225 -2.8225 -2.8225 -2.8225 -0.3349 -0.3349 -0.3349 -0.3349 0.3449 0.3449 0.4412 0.4412 0.4412 0.4412 1.4461 1.4461 1.4656 1.4656 1.4656 1.4656 1.9986 1.9986 4.8056 4.8056 4.8761 4.8761 4.8761 4.8761 k = 0.0000 0.0000 0.0000 ( 10177 PWs) bands (ev): -20.0286 -20.0286 -15.5574 -15.5574 -15.5453 -15.5453 -15.5453 -15.5453 -15.4969 -15.4969 -11.1345 -11.1345 -5.0438 -5.0438 -4.9151 -4.9151 -4.9151 -4.9151 -4.1753 -4.1753 -2.8225 -2.8225 -2.8225 -2.8225 -0.3349 -0.3349 -0.3349 -0.3349 0.3449 0.3449 0.4412 0.4412 0.4412 0.4412 1.4461 1.4461 1.4656 1.4656 1.4656 1.4656 1.9986 1.9986 4.8056 4.8056 4.8761 4.8761 4.8761 4.8761 k = 0.0143 0.0082 0.0058 ( 10228 PWs) bands (ev): -20.0285 -20.0285 -15.5582 -15.5582 -15.5469 -15.5469 -15.5453 -15.5453 -15.4948 -15.4948 -11.1337 -11.1337 -5.0437 -5.0437 -4.9154 -4.9154 -4.9148 -4.9148 -4.1755 -4.1755 -2.8229 -2.8229 -2.8226 -2.8226 -0.3343 -0.3343 -0.3343 -0.3341 0.3438 0.3438 0.4392 0.4392 0.4412 0.4412 1.4453 1.4453 1.4642 1.4646 1.4652 1.4652 2.0016 2.0016 4.8063 4.8063 4.8766 4.8766 4.8769 4.8772 k = 0.0286 0.0165 0.0117 ( 10252 PWs) bands (ev): -20.0283 -20.0283 -15.5617 -15.5617 -15.5500 -15.5500 -15.5453 -15.5453 -15.4895 -15.4895 -11.1316 -11.1316 -5.0434 -5.0434 -4.9163 -4.9163 -4.9140 -4.9140 -4.1761 -4.1761 -2.8241 -2.8241 -2.8229 -2.8229 -0.3325 -0.3325 -0.3322 -0.3319 0.3406 0.3406 0.4335 0.4335 0.4411 0.4412 1.4428 1.4428 1.4606 1.4612 1.4643 1.4643 2.0104 2.0104 4.8086 4.8086 4.8783 4.8783 4.8796 4.8802 k = 0.0429 0.0247 0.0175 ( 10246 PWs) bands (ev): -20.0278 -20.0278 -15.5690 -15.5690 -15.5518 -15.5518 -15.5454 -15.5454 -15.4824 -15.4824 -11.1280 -11.1280 -5.0430 -5.0430 -4.9178 -4.9178 -4.9127 -4.9127 -4.1769 -4.1769 -2.8262 -2.8261 -2.8234 -2.8234 -0.3295 -0.3295 -0.3287 -0.3282 0.3346 0.3346 0.4250 0.4250 0.4409 0.4411 1.4382 1.4382 1.4546 1.4556 1.4632 1.4632 2.0248 2.0248 4.8124 4.8124 4.8811 4.8811 4.8842 4.8850 k = 0.0571 0.0330 0.0233 ( 10255 PWs) bands (ev): -20.0273 -20.0273 -15.5788 -15.5788 -15.5526 -15.5526 -15.5454 -15.5454 -15.4746 -15.4746 -11.1231 -11.1231 -5.0425 -5.0425 -4.9198 -4.9198 -4.9109 -4.9109 -4.1782 -4.1782 -2.8290 -2.8289 -2.8241 -2.8241 -0.3253 -0.3253 -0.3238 -0.3231 0.3246 0.3246 0.4151 0.4151 0.4407 0.4409 1.4312 1.4312 1.4465 1.4477 1.4623 1.4623 2.0443 2.0443 4.8175 4.8175 4.8851 4.8851 4.8905 4.8917 k = 0.0714 0.0412 0.0292 ( 10252 PWs) bands (ev): -20.0266 -20.0266 -15.5898 -15.5898 -15.5530 -15.5530 -15.5455 -15.5455 -15.4666 -15.4666 -11.1168 -11.1168 -5.0420 -5.0420 -4.9222 -4.9222 -4.9086 -4.9086 -4.1797 -4.1797 -2.8326 -2.8324 -2.8250 -2.8250 -0.3200 -0.3200 -0.3176 -0.3167 0.3096 0.3096 0.4055 0.4055 0.4405 0.4407 1.4219 1.4219 1.4362 1.4378 1.4616 1.4616 2.0685 2.0685 4.8239 4.8239 4.8904 4.8904 4.8986 4.9000 k = 0.0857 0.0495 0.0350 ( 10264 PWs) bands (ev): -20.0257 -20.0257 -15.6017 -15.6017 -15.5533 -15.5533 -15.5456 -15.5456 -15.4587 -15.4587 -11.1092 -11.1092 -5.0416 -5.0416 -4.9249 -4.9249 -4.9058 -4.9057 -4.1816 -4.1816 -2.8369 -2.8367 -2.8261 -2.8261 -0.3135 -0.3135 -0.3100 -0.3090 0.2888 0.2888 0.3975 0.3975 0.4401 0.4404 1.4102 1.4102 1.4239 1.4257 1.4612 1.4612 2.0969 2.0969 4.8313 4.8313 4.8969 4.8969 4.9084 4.9100 k = 0.1000 0.0577 0.0408 ( 10267 PWs) bands (ev): -20.0247 -20.0247 -15.6141 -15.6141 -15.5535 -15.5535 -15.5457 -15.5457 -15.4510 -15.4510 -11.1003 -11.1003 -5.0415 -5.0415 -4.9277 -4.9277 -4.9025 -4.9025 -4.1838 -4.1838 -2.8418 -2.8416 -2.8272 -2.8272 -0.3059 -0.3059 -0.3011 -0.3000 0.2626 0.2626 0.3912 0.3912 0.4397 0.4400 1.3965 1.3965 1.4097 1.4118 1.4610 1.4610 2.1287 2.1287 4.8395 4.8395 4.9049 4.9049 4.9196 4.9216 k = 0.1143 0.0660 0.0467 ( 10252 PWs) bands (ev): -20.0235 -20.0235 -15.6269 -15.6269 -15.5537 -15.5537 -15.5459 -15.5459 -15.4436 -15.4436 -11.0903 -11.0903 -5.0419 -5.0419 -4.9305 -4.9304 -4.8988 -4.8988 -4.1863 -4.1863 -2.8474 -2.8472 -2.8285 -2.8285 -0.2973 -0.2973 -0.2911 -0.2898 0.2320 0.2320 0.3863 0.3863 0.4392 0.4394 1.3810 1.3810 1.3937 1.3961 1.4609 1.4609 2.1634 2.1634 4.8484 4.8484 4.9142 4.9142 4.9323 4.9344 k = 0.1286 0.0742 0.0525 ( 10246 PWs) bands (ev): -20.0223 -20.0223 -15.6399 -15.6399 -15.5539 -15.5539 -15.5460 -15.5460 -15.4365 -15.4365 -11.0792 -11.0792 -5.0430 -5.0430 -4.9329 -4.9329 -4.8947 -4.8947 -4.1890 -4.1890 -2.8536 -2.8533 -2.8298 -2.8298 -0.2877 -0.2877 -0.2799 -0.2784 0.1979 0.1979 0.3824 0.3824 0.4385 0.4388 1.3638 1.3638 1.3761 1.3787 1.4609 1.4609 2.2004 2.2004 4.8577 4.8577 4.9250 4.9250 4.9463 4.9486 k = 0.1429 0.0825 0.0583 ( 10267 PWs) bands (ev): -20.0209 -20.0209 -15.6532 -15.6532 -15.5541 -15.5541 -15.5462 -15.5462 -15.4297 -15.4297 -11.0671 -11.0671 -5.0451 -5.0451 -4.9348 -4.9348 -4.8903 -4.8902 -4.1919 -4.1919 -2.8602 -2.8599 -2.8312 -2.8312 -0.2771 -0.2771 -0.2677 -0.2660 0.1613 0.1613 0.3790 0.3790 0.4377 0.4380 1.3450 1.3450 1.3571 1.3600 1.4609 1.4609 2.2392 2.2392 4.8674 4.8674 4.9372 4.9372 4.9613 4.9638 k = 0.1571 0.0907 0.0642 ( 10243 PWs) bands (ev): -20.0194 -20.0194 -15.6665 -15.6665 -15.5543 -15.5543 -15.5464 -15.5464 -15.4233 -15.4233 -11.0541 -11.0541 -5.0482 -5.0482 -4.9359 -4.9359 -4.8854 -4.8853 -4.1951 -4.1951 -2.8673 -2.8670 -2.8326 -2.8326 -0.2657 -0.2657 -0.2545 -0.2527 0.1228 0.1228 0.3759 0.3759 0.4367 0.4370 1.3250 1.3250 1.3369 1.3399 1.4610 1.4610 2.2793 2.2793 4.8773 4.8773 4.9507 4.9508 4.9773 4.9800 k = 0.1714 0.0990 0.0700 ( 10261 PWs) bands (ev): -20.0178 -20.0178 -15.6799 -15.6799 -15.5545 -15.5545 -15.5465 -15.5465 -15.4172 -15.4172 -11.0402 -11.0402 -5.0527 -5.0527 -4.9360 -4.9360 -4.8803 -4.8802 -4.1984 -4.1984 -2.8748 -2.8744 -2.8340 -2.8340 -0.2534 -0.2534 -0.2404 -0.2384 0.0832 0.0832 0.3729 0.3730 0.4355 0.4358 1.3039 1.3040 1.3156 1.3188 1.4611 1.4611 2.3202 2.3202 4.8873 4.8873 4.9654 4.9654 4.9941 4.9969 k = 0.1857 0.1072 0.0758 ( 10267 PWs) bands (ev): -20.0161 -20.0161 -15.6933 -15.6933 -15.5547 -15.5547 -15.5467 -15.5467 -15.4115 -15.4115 -11.0257 -11.0257 -5.0585 -5.0585 -4.9352 -4.9352 -4.8748 -4.8747 -4.2019 -4.2019 -2.8825 -2.8822 -2.8353 -2.8353 -0.2404 -0.2404 -0.2255 -0.2233 0.0428 0.0428 0.3699 0.3699 0.4341 0.4344 1.2820 1.2820 1.2935 1.2969 1.4613 1.4613 2.3615 2.3615 4.8975 4.8975 4.9811 4.9811 5.0116 5.0145 k = 0.2000 0.1155 0.0816 ( 10267 PWs) bands (ev): -20.0144 -20.0144 -15.7066 -15.7066 -15.5549 -15.5549 -15.5469 -15.5469 -15.4062 -15.4062 -11.0105 -11.0105 -5.0656 -5.0656 -4.9333 -4.9333 -4.8692 -4.8691 -4.2055 -4.2055 -2.8906 -2.8902 -2.8365 -2.8365 -0.2267 -0.2267 -0.2098 -0.2075 0.0023 0.0023 0.3668 0.3668 0.4325 0.4327 1.2593 1.2593 1.2707 1.2742 1.4615 1.4615 2.4029 2.4029 4.9078 4.9078 4.9976 4.9976 5.0295 5.0325 k = 0.2143 0.1237 0.0875 ( 10276 PWs) bands (ev): -20.0126 -20.0126 -15.7198 -15.7198 -15.5551 -15.5551 -15.5471 -15.5471 -15.4012 -15.4012 -10.9949 -10.9949 -5.0738 -5.0738 -4.9305 -4.9305 -4.8633 -4.8632 -4.2092 -4.2092 -2.8987 -2.8984 -2.8377 -2.8377 -0.2124 -0.2124 -0.1935 -0.1911 -0.0381 -0.0381 0.3634 0.3634 0.4305 0.4307 1.2362 1.2362 1.2475 1.2511 1.4617 1.4617 2.4439 2.4439 4.9182 4.9182 5.0146 5.0146 5.0478 5.0508 k = 0.2286 0.1320 0.0933 ( 10264 PWs) bands (ev): -20.0108 -20.0108 -15.7328 -15.7328 -15.5553 -15.5553 -15.5474 -15.5473 -15.3965 -15.3965 -10.9789 -10.9789 -5.0831 -5.0831 -4.9269 -4.9269 -4.8573 -4.8572 -4.2130 -4.2130 -2.9070 -2.9067 -2.8388 -2.8388 -0.1977 -0.1977 -0.1767 -0.1741 -0.0779 -0.0779 0.3597 0.3597 0.4282 0.4284 1.2127 1.2127 1.2241 1.2277 1.4619 1.4619 2.4843 2.4844 4.9288 4.9288 5.0320 5.0321 5.0662 5.0693 k = 0.2429 0.1402 0.0991 ( 10279 PWs) bands (ev): -20.0089 -20.0089 -15.7456 -15.7456 -15.5555 -15.5555 -15.5476 -15.5476 -15.3922 -15.3922 -10.9627 -10.9627 -5.0932 -5.0932 -4.9227 -4.9227 -4.8513 -4.8511 -4.2168 -4.2168 -2.9153 -2.9150 -2.8397 -2.8397 -0.1831 -0.1831 -0.1594 -0.1567 -0.1164 -0.1164 0.3557 0.3557 0.4256 0.4256 1.1892 1.1892 1.2005 1.2042 1.4621 1.4621 2.5239 2.5239 4.9394 4.9394 5.0497 5.0497 5.0846 5.0877 k = 0.2571 0.1485 0.1050 ( 10285 PWs) bands (ev): -20.0071 -20.0071 -15.7580 -15.7580 -15.5558 -15.5558 -15.5478 -15.5478 -15.3882 -15.3882 -10.9464 -10.9464 -5.1039 -5.1039 -4.9179 -4.9179 -4.8451 -4.8450 -4.2206 -4.2206 -2.9236 -2.9233 -2.8405 -2.8405 -0.1732 -0.1732 -0.1487 -0.1487 -0.1418 -0.1390 0.3513 0.3513 0.4225 0.4225 1.1658 1.1658 1.1772 1.1809 1.4624 1.4624 2.5624 2.5624 4.9500 4.9500 5.0673 5.0673 5.1028 5.1059 k = 0.2714 0.1567 0.1108 ( 10279 PWs) bands (ev): -20.0052 -20.0052 -15.7701 -15.7701 -15.5560 -15.5560 -15.5480 -15.5480 -15.3845 -15.3845 -10.9302 -10.9302 -5.1150 -5.1150 -4.9128 -4.9128 -4.8390 -4.8389 -4.2245 -4.2245 -2.9318 -2.9314 -2.8412 -2.8412 -0.1970 -0.1970 -0.1458 -0.1458 -0.1239 -0.1209 0.3465 0.3465 0.4189 0.4190 1.1427 1.1427 1.1542 1.1579 1.4626 1.4626 2.5996 2.5996 4.9606 4.9606 5.0847 5.0847 5.1208 5.1239 k = 0.2857 0.1650 0.1166 ( 10252 PWs) bands (ev): -20.0034 -20.0034 -15.7818 -15.7818 -15.5562 -15.5562 -15.5482 -15.5482 -15.3811 -15.3811 -10.9141 -10.9141 -5.1265 -5.1265 -4.9073 -4.9073 -4.8329 -4.8328 -4.2283 -4.2283 -2.9398 -2.9395 -2.8417 -2.8417 -0.2315 -0.2315 -0.1305 -0.1305 -0.1058 -0.1027 0.3412 0.3412 0.4148 0.4150 1.1201 1.1201 1.1317 1.1354 1.4628 1.4628 2.6352 2.6352 4.9711 4.9711 5.1018 5.1018 5.1384 5.1414 k = 0.3000 0.1732 0.1225 ( 10276 PWs) bands (ev): -20.0015 -20.0015 -15.7929 -15.7929 -15.5564 -15.5564 -15.5484 -15.5484 -15.3780 -15.3780 -10.8983 -10.8983 -5.1380 -5.1380 -4.9018 -4.9017 -4.8269 -4.8268 -4.2321 -4.2321 -2.9476 -2.9473 -2.8420 -2.8420 -0.2653 -0.2653 -0.1140 -0.1140 -0.0876 -0.0845 0.3354 0.3354 0.4102 0.4106 1.0982 1.0982 1.1099 1.1135 1.4630 1.4630 2.6692 2.6692 4.9815 4.9815 5.1185 5.1185 5.1554 5.1584 k = 0.3143 0.1815 0.1283 ( 10270 PWs) bands (ev): -19.9998 -19.9998 -15.8036 -15.8036 -15.5566 -15.5566 -15.5486 -15.5486 -15.3751 -15.3751 -10.8829 -10.8829 -5.1495 -5.1495 -4.8961 -4.8961 -4.8210 -4.8209 -4.2357 -4.2357 -2.9552 -2.9548 -2.8423 -2.8423 -0.2977 -0.2977 -0.0972 -0.0972 -0.0694 -0.0662 0.3290 0.3290 0.4051 0.4056 1.0771 1.0771 1.0891 1.0925 1.4633 1.4633 2.7014 2.7014 4.9917 4.9917 5.1345 5.1345 5.1718 5.1746 k = 0.3286 0.1897 0.1341 ( 10258 PWs) bands (ev): -19.9981 -19.9981 -15.8137 -15.8137 -15.5568 -15.5568 -15.5488 -15.5488 -15.3725 -15.3725 -10.8680 -10.8680 -5.1608 -5.1608 -4.8905 -4.8905 -4.8154 -4.8153 -4.2393 -4.2393 -2.9623 -2.9620 -2.8424 -2.8424 -0.3283 -0.3283 -0.0801 -0.0801 -0.0513 -0.0481 0.3221 0.3221 0.3994 0.4001 1.0570 1.0570 1.0692 1.0725 1.4635 1.4635 2.7316 2.7316 5.0015 5.0015 5.1498 5.1498 5.1874 5.1901 k = 0.3429 0.1979 0.1400 ( 10267 PWs) bands (ev): -19.9965 -19.9965 -15.8232 -15.8232 -15.5570 -15.5570 -15.5490 -15.5490 -15.3702 -15.3702 -10.8539 -10.8539 -5.1718 -5.1718 -4.8850 -4.8850 -4.8100 -4.8099 -4.2427 -4.2427 -2.9691 -2.9688 -2.8424 -2.8424 -0.3570 -0.3570 -0.0630 -0.0630 -0.0335 -0.0302 0.3146 0.3146 0.3933 0.3941 1.0380 1.0380 1.0505 1.0537 1.4637 1.4637 2.7597 2.7597 5.0110 5.0110 5.1643 5.1643 5.2021 5.2047 k = 0.3571 0.2062 0.1458 ( 10279 PWs) bands (ev): -19.9949 -19.9949 -15.8320 -15.8320 -15.5572 -15.5572 -15.5492 -15.5492 -15.3680 -15.3680 -10.8405 -10.8405 -5.1823 -5.1823 -4.8797 -4.8797 -4.8049 -4.8048 -4.2459 -4.2459 -2.9755 -2.9752 -2.8423 -2.8423 -0.3835 -0.3835 -0.0460 -0.0460 -0.0160 -0.0127 0.3067 0.3067 0.3866 0.3876 1.0203 1.0203 1.0332 1.0361 1.4639 1.4639 2.7857 2.7857 5.0200 5.0200 5.1778 5.1778 5.2159 5.2183 k = 0.3714 0.2144 0.1516 ( 10272 PWs) bands (ev): -19.9935 -19.9935 -15.8401 -15.8401 -15.5573 -15.5573 -15.5493 -15.5493 -15.3662 -15.3662 -10.8280 -10.8280 -5.1922 -5.1922 -4.8747 -4.8747 -4.8001 -4.8000 -4.2489 -4.2489 -2.9814 -2.9812 -2.8421 -2.8421 -0.4079 -0.4079 -0.0292 -0.0292 0.0010 0.0043 0.2982 0.2982 0.3796 0.3807 1.0040 1.0040 1.0172 1.0200 1.4641 1.4641 2.8095 2.8095 5.0285 5.0285 5.1904 5.1904 5.2286 5.2308 k = 0.3857 0.2227 0.1575 ( 10260 PWs) bands (ev): -19.9922 -19.9922 -15.8474 -15.8474 -15.5575 -15.5575 -15.5495 -15.5495 -15.3645 -15.3645 -10.8166 -10.8166 -5.2014 -5.2014 -4.8700 -4.8700 -4.7957 -4.7956 -4.2517 -4.2517 -2.9868 -2.9866 -2.8419 -2.8419 -0.4299 -0.4299 -0.0128 -0.0128 0.0175 0.0206 0.2893 0.2893 0.3722 0.3734 0.9891 0.9891 1.0028 1.0053 1.4642 1.4642 2.8309 2.8309 5.0363 5.0363 5.2018 5.2018 5.2402 5.2422 k = 0.4000 0.2309 0.1633 ( 10257 PWs) bands (ev): -19.9910 -19.9910 -15.8540 -15.8540 -15.5576 -15.5576 -15.5496 -15.5496 -15.3631 -15.3631 -10.8062 -10.8062 -5.2097 -5.2097 -4.8657 -4.8657 -4.7917 -4.7917 -4.2543 -4.2543 -2.9916 -2.9914 -2.8416 -2.8416 -0.4496 -0.4496 0.0032 0.0032 0.0331 0.0361 0.2801 0.2801 0.3647 0.3660 0.9758 0.9758 0.9900 0.9922 1.4644 1.4644 2.8500 2.8500 5.0435 5.0435 5.2120 5.2120 5.2506 5.2524 k = 0.4143 0.2392 0.1691 ( 10263 PWs) bands (ev): -19.9900 -19.9900 -15.8597 -15.8597 -15.5577 -15.5577 -15.5497 -15.5497 -15.3618 -15.3618 -10.7970 -10.7970 -5.2172 -5.2172 -4.8619 -4.8619 -4.7882 -4.7881 -4.2566 -4.2566 -2.9959 -2.9957 -2.8414 -2.8414 -0.4667 -0.4667 0.0184 0.0184 0.0477 0.0505 0.2708 0.2708 0.3572 0.3585 0.9642 0.9642 0.9788 0.9807 1.4645 1.4645 2.8666 2.8666 5.0498 5.0498 5.2210 5.2210 5.2597 5.2613 k = 0.4286 0.2474 0.1750 ( 10269 PWs) bands (ev): -19.9891 -19.9891 -15.8646 -15.8646 -15.5578 -15.5578 -15.5498 -15.5498 -15.3608 -15.3608 -10.7891 -10.7891 -5.2237 -5.2237 -4.8586 -4.8586 -4.7852 -4.7851 -4.2585 -4.2585 -2.9995 -2.9994 -2.8411 -2.8411 -0.4813 -0.4813 0.0327 0.0327 0.0610 0.0635 0.2616 0.2616 0.3500 0.3513 0.9543 0.9543 0.9693 0.9709 1.4646 1.4646 2.8807 2.8807 5.0553 5.0553 5.2287 5.2287 5.2675 5.2689 k = 0.4429 0.2557 0.1808 ( 10266 PWs) bands (ev): -19.9883 -19.9883 -15.8687 -15.8687 -15.5579 -15.5579 -15.5499 -15.5499 -15.3600 -15.3600 -10.7826 -10.7826 -5.2291 -5.2291 -4.8558 -4.8558 -4.7826 -4.7826 -4.2602 -4.2602 -3.0025 -3.0024 -2.8409 -2.8409 -0.4934 -0.4934 0.0455 0.0456 0.0727 0.0749 0.2528 0.2528 0.3434 0.3446 0.9461 0.9461 0.9615 0.9628 1.4647 1.4647 2.8923 2.8923 5.0599 5.0599 5.2350 5.2350 5.2740 5.2751 k = 0.4571 0.2639 0.1866 ( 10287 PWs) bands (ev): -19.9877 -19.9877 -15.8719 -15.8719 -15.5580 -15.5580 -15.5500 -15.5500 -15.3593 -15.3593 -10.7774 -10.7774 -5.2334 -5.2333 -4.8536 -4.8536 -4.7807 -4.7806 -4.2614 -4.2614 -3.0049 -3.0048 -2.8407 -2.8407 -0.5028 -0.5028 0.0566 0.0566 0.0825 0.0843 0.2450 0.2450 0.3377 0.3387 0.9397 0.9397 0.9555 0.9565 1.4648 1.4648 2.9013 2.9013 5.0635 5.0635 5.2400 5.2400 5.2792 5.2800 k = 0.4714 0.2722 0.1925 ( 10290 PWs) bands (ev): -19.9873 -19.9873 -15.8742 -15.8742 -15.5580 -15.5580 -15.5500 -15.5500 -15.3588 -15.3588 -10.7737 -10.7737 -5.2364 -5.2364 -4.8520 -4.8520 -4.7792 -4.7792 -4.2624 -4.2624 -3.0066 -3.0065 -2.8405 -2.8405 -0.5096 -0.5096 0.0652 0.0652 0.0900 0.0912 0.2387 0.2387 0.3333 0.3341 0.9352 0.9352 0.9512 0.9519 1.4649 1.4649 2.9078 2.9078 5.0661 5.0661 5.2436 5.2436 5.2829 5.2834 k = 0.4857 0.2804 0.1983 ( 10296 PWs) bands (ev): -19.9870 -19.9870 -15.8755 -15.8755 -15.5581 -15.5581 -15.5500 -15.5500 -15.3586 -15.3586 -10.7714 -10.7714 -5.2383 -5.2383 -4.8510 -4.8510 -4.7783 -4.7783 -4.2629 -4.2629 -3.0076 -3.0076 -2.8404 -2.8404 -0.5136 -0.5136 0.0708 0.0708 0.0948 0.0954 0.2345 0.2345 0.3306 0.3310 0.9324 0.9324 0.9488 0.9491 1.4649 1.4649 2.9117 2.9117 5.0677 5.0677 5.2457 5.2457 5.2852 5.2855 k = 0.5000 0.2887 0.2041 ( 10272 PWs) bands (ev): -19.9870 -19.9870 -15.8760 -15.8760 -15.5581 -15.5581 -15.5501 -15.5501 -15.3585 -15.3585 -10.7707 -10.7707 -5.2389 -5.2389 -4.8507 -4.8507 -4.7781 -4.7781 -4.2631 -4.2631 -3.0079 -3.0079 -2.8404 -2.8404 -0.5150 -0.5150 0.0727 0.0727 0.0966 0.0966 0.2330 0.2330 0.3298 0.3298 0.9315 0.9315 0.9480 0.9480 1.4649 1.4649 2.9130 2.9130 5.0682 5.0682 5.2465 5.2465 5.2860 5.2860 k = 0.5000 0.2887 0.2041 ( 10272 PWs) bands (ev): -19.9870 -19.9870 -15.8760 -15.8760 -15.5581 -15.5581 -15.5501 -15.5501 -15.3585 -15.3585 -10.7707 -10.7707 -5.2389 -5.2389 -4.8507 -4.8507 -4.7781 -4.7781 -4.2631 -4.2631 -3.0079 -3.0079 -2.8404 -2.8404 -0.5150 -0.5150 0.0727 0.0727 0.0966 0.0966 0.2330 0.2330 0.3298 0.3298 0.9315 0.9315 0.9480 0.9480 1.4649 1.4649 2.9130 2.9130 5.0682 5.0682 5.2465 5.2465 5.2860 5.2860 k = 0.5050 0.2742 0.2123 ( 10298 PWs) bands (ev): -19.9869 -19.9869 -15.8760 -15.8757 -15.5583 -15.5582 -15.5502 -15.5502 -15.3586 -15.3584 -10.7702 -10.7702 -5.2410 -5.2381 -4.8504 -4.8502 -4.7778 -4.7778 -4.2634 -4.2630 -3.0080 -3.0080 -2.8440 -2.8371 -0.5150 -0.5147 0.0719 0.0737 0.0966 0.0967 0.2327 0.2336 0.3297 0.3297 0.9302 0.9316 0.9475 0.9475 1.4640 1.4640 2.9149 2.9150 5.0635 5.0706 5.2439 5.2506 5.2869 5.2869 k = 0.5100 0.2598 0.2205 ( 10294 PWs) bands (ev): -19.9868 -19.9868 -15.8756 -15.8751 -15.5590 -15.5586 -15.5507 -15.5507 -15.3589 -15.3585 -10.7689 -10.7688 -5.2445 -5.2387 -4.8492 -4.8489 -4.7770 -4.7769 -4.2639 -4.2631 -3.0082 -3.0082 -2.8480 -2.8342 -0.5147 -0.5142 0.0712 0.0749 0.0967 0.0968 0.2327 0.2343 0.3292 0.3292 0.9275 0.9305 0.9458 0.9461 1.4612 1.4612 2.9207 2.9209 5.0568 5.0706 5.2431 5.2560 5.2893 5.2895 k = 0.5150 0.2454 0.2286 ( 10289 PWs) bands (ev): -19.9866 -19.9866 -15.8749 -15.8741 -15.5601 -15.5596 -15.5514 -15.5513 -15.3592 -15.3587 -10.7666 -10.7666 -5.2491 -5.2405 -4.8473 -4.8468 -4.7756 -4.7755 -4.2646 -4.2633 -3.0086 -3.0085 -2.8523 -2.8317 -0.5141 -0.5134 0.0704 0.0764 0.0966 0.0971 0.2329 0.2352 0.3285 0.3285 0.9232 0.9280 0.9434 0.9443 1.4565 1.4566 2.9302 2.9305 5.0485 5.0682 5.2443 5.2623 5.2932 5.2938 k = 0.5200 0.2309 0.2368 ( 10287 PWs) bands (ev): -19.9864 -19.9864 -15.8740 -15.8729 -15.5619 -15.5611 -15.5521 -15.5520 -15.3597 -15.3590 -10.7635 -10.7634 -5.2549 -5.2436 -4.8447 -4.8438 -4.7738 -4.7736 -4.2656 -4.2637 -3.0090 -3.0089 -2.8571 -2.8296 -0.5133 -0.5123 0.0695 0.0780 0.0966 0.0976 0.2335 0.2363 0.3275 0.3276 0.9169 0.9237 0.9408 0.9424 1.4502 1.4503 2.9432 2.9437 5.0388 5.0634 5.2474 5.2693 5.2985 5.2997 k = 0.5250 0.2165 0.2449 ( 10288 PWs) bands (ev): -19.9860 -19.9860 -15.8727 -15.8713 -15.5643 -15.5633 -15.5528 -15.5526 -15.3603 -15.3594 -10.7596 -10.7595 -5.2618 -5.2479 -4.8414 -4.8402 -4.7716 -4.7711 -4.2668 -4.2642 -3.0097 -3.0094 -2.8621 -2.8278 -0.5122 -0.5109 0.0682 0.0798 0.0965 0.0984 0.2343 0.2375 0.3263 0.3264 0.9089 0.9175 0.9384 0.9405 1.4422 1.4424 2.9596 2.9602 5.0280 5.0564 5.2523 5.2770 5.3049 5.3069 k = 0.5300 0.2021 0.2531 ( 10283 PWs) bands (ev): -19.9857 -19.9857 -15.8711 -15.8694 -15.5674 -15.5662 -15.5533 -15.5531 -15.3610 -15.3599 -10.7549 -10.7548 -5.2696 -5.2533 -4.8375 -4.8358 -4.7689 -4.7681 -4.2682 -4.2648 -3.0105 -3.0099 -2.8675 -2.8265 -0.5108 -0.5093 0.0662 0.0814 0.0964 0.0996 0.2356 0.2389 0.3250 0.3251 0.8995 0.9096 0.9360 0.9385 1.4326 1.4329 2.9790 2.9797 5.0162 5.0477 5.2588 5.2852 5.3125 5.3153 k = 0.5350 0.1876 0.2613 ( 10280 PWs) bands (ev): -19.9852 -19.9852 -15.8692 -15.8673 -15.5711 -15.5697 -15.5538 -15.5536 -15.3618 -15.3606 -10.7494 -10.7493 -5.2783 -5.2597 -4.8331 -4.8308 -4.7658 -4.7646 -4.2699 -4.2656 -3.0114 -3.0105 -2.8733 -2.8255 -0.5092 -0.5074 0.0636 0.0826 0.0966 0.1012 0.2371 0.2405 0.3235 0.3238 0.8891 0.9006 0.9336 0.9364 1.4216 1.4220 3.0010 3.0018 5.0037 5.0375 5.2665 5.2941 5.3210 5.3246 k = 0.5400 0.1732 0.2694 ( 10281 PWs) bands (ev): -19.9847 -19.9847 -15.8671 -15.8648 -15.5754 -15.5737 -15.5541 -15.5540 -15.3628 -15.3615 -10.7433 -10.7432 -5.2876 -5.2670 -4.8282 -4.8252 -4.7625 -4.7606 -4.2719 -4.2665 -3.0124 -3.0112 -2.8793 -2.8249 -0.5072 -0.5052 0.0601 0.0827 0.0975 0.1032 0.2390 0.2422 0.3222 0.3225 0.8781 0.8909 0.9310 0.9340 1.4094 1.4099 3.0253 3.0263 4.9905 5.0261 5.2752 5.3037 5.3303 5.3344 k = 0.5450 0.1588 0.2776 ( 10279 PWs) bands (ev): -19.9842 -19.9842 -15.8647 -15.8621 -15.5801 -15.5782 -15.5545 -15.5543 -15.3639 -15.3625 -10.7366 -10.7365 -5.2975 -5.2751 -4.8229 -4.8191 -4.7589 -4.7563 -4.2741 -4.2675 -3.0136 -3.0119 -2.8856 -2.8247 -0.5050 -0.5027 0.0557 0.0814 0.0993 0.1056 0.2412 0.2441 0.3209 0.3212 0.8668 0.8808 0.9280 0.9313 1.3961 1.3967 3.0515 3.0526 4.9768 5.0137 5.2848 5.3139 5.3402 5.3447 k = 0.5500 0.1443 0.2858 ( 10278 PWs) bands (ev): -19.9836 -19.9836 -15.8621 -15.8592 -15.5851 -15.5830 -15.5548 -15.5546 -15.3651 -15.3636 -10.7294 -10.7292 -5.3079 -5.2838 -4.8173 -4.8125 -4.7550 -4.7516 -4.2767 -4.2686 -3.0149 -3.0126 -2.8922 -2.8249 -0.5025 -0.5000 0.0505 0.0787 0.1018 0.1083 0.2436 0.2461 0.3198 0.3201 0.8557 0.8708 0.9247 0.9282 1.3820 1.3827 3.0792 3.0804 4.9627 5.0005 5.2951 5.3246 5.3506 5.3553 k = 0.5550 0.1299 0.2939 ( 10281 PWs) bands (ev): -19.9829 -19.9829 -15.8593 -15.8561 -15.5904 -15.5880 -15.5551 -15.5549 -15.3665 -15.3650 -10.7218 -10.7216 -5.3185 -5.2929 -4.8115 -4.8054 -4.7510 -4.7466 -4.2795 -4.2699 -3.0162 -3.0133 -2.8989 -2.8255 -0.4997 -0.4969 0.0443 0.0747 0.1048 0.1111 0.2461 0.2482 0.3189 0.3192 0.8451 0.8613 0.9208 0.9247 1.3672 1.3681 3.1079 3.1093 4.9482 4.9867 5.3059 5.3358 5.3615 5.3660 k = 0.5600 0.1155 0.3021 ( 10283 PWs) bands (ev): -19.9823 -19.9823 -15.8564 -15.8529 -15.5958 -15.5931 -15.5554 -15.5552 -15.3681 -15.3665 -10.7138 -10.7136 -5.3293 -5.3025 -4.8056 -4.7980 -4.7468 -4.7413 -4.2825 -4.2713 -3.0176 -3.0140 -2.9059 -2.8264 -0.4967 -0.4937 0.0373 0.0695 0.1081 0.1141 0.2487 0.2504 0.3184 0.3186 0.8354 0.8525 0.9165 0.9206 1.3520 1.3530 3.1373 3.1389 4.9334 4.9724 5.3170 5.3474 5.3727 5.3768 k = 0.5650 0.1010 0.3103 ( 10289 PWs) bands (ev): -19.9816 -19.9816 -15.8533 -15.8495 -15.6014 -15.5984 -15.5557 -15.5555 -15.3698 -15.3681 -10.7056 -10.7054 -5.3402 -5.3122 -4.7995 -4.7903 -4.7426 -4.7358 -4.2858 -4.2728 -3.0191 -3.0146 -2.9129 -2.8277 -0.4934 -0.4902 0.0295 0.0632 0.1115 0.1170 0.2512 0.2527 0.3182 0.3183 0.8268 0.8447 0.9116 0.9160 1.3366 1.3378 3.1670 3.1688 4.9185 4.9577 5.3284 5.3593 5.3841 5.3876 k = 0.5700 0.0866 0.3184 ( 10286 PWs) bands (ev): -19.9809 -19.9809 -15.8501 -15.8460 -15.6069 -15.6036 -15.5559 -15.5558 -15.3717 -15.3700 -10.6973 -10.6971 -5.3510 -5.3221 -4.7934 -4.7824 -4.7383 -4.7301 -4.2894 -4.2744 -3.0205 -3.0153 -2.9199 -2.8294 -0.4898 -0.4864 0.0209 0.0558 0.1149 0.1200 0.2535 0.2550 0.3183 0.3184 0.8196 0.8381 0.9061 0.9109 1.3212 1.3226 3.1966 3.1986 4.9034 4.9427 5.3399 5.3713 5.3956 5.3983 k = 0.5750 0.0722 0.3266 ( 10284 PWs) bands (ev): -19.9803 -19.9803 -15.8469 -15.8424 -15.6123 -15.6087 -15.5562 -15.5561 -15.3738 -15.3720 -10.6889 -10.6887 -5.3616 -5.3319 -4.7874 -4.7744 -4.7341 -4.7244 -4.2931 -4.2762 -3.0219 -3.0160 -2.9268 -2.8315 -0.4859 -0.4824 0.0118 0.0474 0.1183 0.1228 0.2556 0.2573 0.3187 0.3187 0.8141 0.8330 0.9000 0.9051 1.3062 1.3078 3.2257 3.2279 4.8882 4.9275 5.3514 5.3834 5.4071 5.4089 k = 0.5800 0.0577 0.3348 ( 10279 PWs) bands (ev): -19.9796 -19.9796 -15.8437 -15.8389 -15.6176 -15.6136 -15.5565 -15.5564 -15.3760 -15.3742 -10.6806 -10.6805 -5.3718 -5.3416 -4.7814 -4.7663 -4.7299 -4.7187 -4.2970 -4.2780 -3.0233 -3.0166 -2.9337 -2.8339 -0.4819 -0.4782 0.0021 0.0382 0.1217 0.1254 0.2574 0.2595 0.3193 0.3193 0.8103 0.8296 0.8934 0.8988 1.2916 1.2934 3.2539 3.2564 4.8731 4.9123 5.3627 5.3953 5.4185 5.4193 k = 0.5850 0.0433 0.3429 ( 10285 PWs) bands (ev): -19.9789 -19.9789 -15.8405 -15.8354 -15.6225 -15.6182 -15.5568 -15.5566 -15.3783 -15.3765 -10.6725 -10.6724 -5.3817 -5.3511 -4.7756 -4.7582 -4.7258 -4.7129 -4.3010 -4.2799 -3.0246 -3.0174 -2.9402 -2.8366 -0.4776 -0.4738 -0.0080 0.0283 0.1249 0.1278 0.2589 0.2616 0.3200 0.3200 0.8084 0.8279 0.8862 0.8920 1.2777 1.2797 3.2810 3.2837 4.8581 4.8970 5.3739 5.4069 5.4295 5.4298 k = 0.5900 0.0289 0.3511 ( 10289 PWs) bands (ev): -19.9783 -19.9783 -15.8375 -15.8320 -15.6270 -15.6224 -15.5570 -15.5569 -15.3808 -15.3790 -10.6647 -10.6646 -5.3910 -5.3601 -4.7701 -4.7503 -4.7219 -4.7073 -4.3050 -4.2819 -3.0258 -3.0181 -2.9464 -2.8396 -0.4731 -0.4692 -0.0183 0.0178 0.1280 0.1301 0.2601 0.2635 0.3206 0.3207 0.8085 0.8279 0.8787 0.8848 1.2647 1.2669 3.3066 3.3096 4.8432 4.8818 5.3848 5.4181 5.4395 5.4407 k = 0.5950 0.0144 0.3593 ( 10291 PWs) bands (ev): -19.9777 -19.9777 -15.8345 -15.8289 -15.6310 -15.6261 -15.5573 -15.5572 -15.3835 -15.3816 -10.6574 -10.6572 -5.3997 -5.3687 -4.7648 -4.7427 -4.7180 -4.7019 -4.3091 -4.2839 -3.0268 -3.0190 -2.9521 -2.8429 -0.4684 -0.4645 -0.0287 0.0069 0.1310 0.1321 0.2610 0.2652 0.3210 0.3212 0.8105 0.8298 0.8710 0.8773 1.2527 1.2550 3.3305 3.3337 4.8286 4.8668 5.3952 5.4288 5.4491 5.4512 k = 0.6000-0.0000 0.3674 ( 10291 PWs) bands (ev): -19.9772 -19.9772 -15.8318 -15.8259 -15.6344 -15.6293 -15.5576 -15.5574 -15.3862 -15.3844 -10.6505 -10.6503 -5.4076 -5.3766 -4.7599 -4.7355 -4.7143 -4.6968 -4.3131 -4.2859 -3.0276 -3.0200 -2.9571 -2.8463 -0.4636 -0.4597 -0.0391 -0.0042 0.1338 0.1340 0.2616 0.2667 0.3209 0.3213 0.8144 0.8334 0.8632 0.8699 1.2418 1.2442 3.3523 3.3557 4.8145 4.8521 5.4052 5.4388 5.4583 5.4612 k = 0.6050-0.0144 0.3756 ( 10301 PWs) bands (ev): -19.9767 -19.9767 -15.8294 -15.8232 -15.6371 -15.6317 -15.5578 -15.5577 -15.3890 -15.3872 -10.6442 -10.6441 -5.4147 -5.3839 -4.7553 -4.7290 -4.7106 -4.6921 -4.3169 -4.2878 -3.0282 -3.0212 -2.9614 -2.8500 -0.4587 -0.4548 -0.0493 -0.0154 0.1357 0.1366 0.2619 0.2679 0.3202 0.3208 0.8199 0.8385 0.8560 0.8628 1.2320 1.2346 3.3718 3.3754 4.8007 4.8377 5.4147 5.4480 5.4671 5.4706 k = 0.6100-0.0289 0.3838 ( 10298 PWs) bands (ev): -19.9763 -19.9763 -15.8272 -15.8209 -15.6391 -15.6335 -15.5580 -15.5579 -15.3920 -15.3902 -10.6387 -10.6385 -5.4210 -5.3904 -4.7511 -4.7234 -4.7069 -4.6878 -4.3205 -4.2897 -3.0286 -3.0225 -2.9648 -2.8539 -0.4537 -0.4498 -0.0591 -0.0264 0.1373 0.1393 0.2620 0.2689 0.3187 0.3195 0.8267 0.8433 0.8513 0.8566 1.2233 1.2260 3.3887 3.3925 4.7876 4.8239 5.4234 5.4563 5.4753 5.4793 k = 0.6150-0.0433 0.3919 ( 10296 PWs) bands (ev): -19.9759 -19.9759 -15.8253 -15.8189 -15.6402 -15.6345 -15.5582 -15.5581 -15.3950 -15.3932 -10.6339 -10.6338 -5.4262 -5.3960 -4.7474 -4.7190 -4.7030 -4.6840 -4.3237 -4.2915 -3.0286 -3.0241 -2.9674 -2.8579 -0.4487 -0.4448 -0.0685 -0.0371 0.1389 0.1419 0.2618 0.2695 0.3162 0.3172 0.8336 0.8404 0.8528 0.8566 1.2158 1.2186 3.4029 3.4069 4.7751 4.8106 5.4315 5.4637 5.4829 5.4871 k = 0.6200-0.0577 0.4001 ( 10290 PWs) bands (ev): -19.9756 -19.9756 -15.8237 -15.8173 -15.6405 -15.6348 -15.5584 -15.5583 -15.3980 -15.3964 -10.6301 -10.6299 -5.4304 -5.4007 -4.7442 -4.7158 -4.6991 -4.6809 -4.3266 -4.2931 -3.0283 -3.0256 -2.9690 -2.8620 -0.4437 -0.4397 -0.0772 -0.0474 0.1404 0.1444 0.2613 0.2698 0.3126 0.3139 0.8356 0.8366 0.8554 0.8664 1.2094 1.2122 3.4142 3.4183 4.7635 4.7979 5.4387 5.4701 5.4898 5.4941 k = 0.6250-0.0722 0.4082 ( 10283 PWs) bands (ev): -19.9754 -19.9754 -15.8224 -15.8160 -15.6399 -15.6342 -15.5586 -15.5585 -15.4012 -15.3995 -10.6272 -10.6271 -5.4335 -5.4044 -4.7415 -4.7138 -4.6953 -4.6784 -4.3289 -4.2944 -3.0276 -3.0272 -2.9698 -2.8661 -0.4387 -0.4347 -0.0852 -0.0571 0.1419 0.1469 0.2605 0.2697 0.3078 0.3094 0.8318 0.8354 0.8649 0.8778 1.2041 1.2068 3.4225 3.4266 4.7526 4.7861 5.4450 5.4755 5.4958 5.5001 k = 0.6250-0.0722 0.4082 ( 10283 PWs) bands (ev): -19.9754 -19.9754 -15.8224 -15.8160 -15.6399 -15.6342 -15.5586 -15.5585 -15.4012 -15.3995 -10.6272 -10.6271 -5.4335 -5.4044 -4.7415 -4.7138 -4.6953 -4.6784 -4.3289 -4.2944 -3.0276 -3.0272 -2.9698 -2.8661 -0.4387 -0.4347 -0.0852 -0.0571 0.1419 0.1469 0.2605 0.2697 0.3078 0.3094 0.8318 0.8354 0.8649 0.8778 1.2041 1.2068 3.4225 3.4266 4.7526 4.7861 5.4450 5.4755 5.4958 5.5001 k = 0.6161-0.0670 0.4228 ( 10287 PWs) bands (ev): -19.9754 -19.9754 -15.8223 -15.8159 -15.6402 -15.6345 -15.5592 -15.5580 -15.4010 -15.3994 -10.6270 -10.6269 -5.4337 -5.4045 -4.7417 -4.7137 -4.6950 -4.6782 -4.3291 -4.2943 -3.0319 -3.0232 -2.9696 -2.8662 -0.4387 -0.4348 -0.0848 -0.0567 0.1397 0.1469 0.2615 0.2705 0.3080 0.3095 0.8292 0.8362 0.8663 0.8797 1.2024 1.2052 3.4232 3.4274 4.7528 4.7864 5.4438 5.4746 5.4957 5.5020 k = 0.6071-0.0619 0.4374 ( 10286 PWs) bands (ev): -19.9754 -19.9754 -15.8220 -15.8156 -15.6410 -15.6353 -15.5599 -15.5575 -15.4005 -15.3989 -10.6267 -10.6265 -5.4343 -5.4048 -4.7424 -4.7137 -4.6941 -4.6775 -4.3298 -4.2938 -3.0364 -3.0193 -2.9690 -2.8665 -0.4389 -0.4350 -0.0834 -0.0555 0.1344 0.1457 0.2645 0.2727 0.3084 0.3099 0.8248 0.8356 0.8705 0.8847 1.1973 1.2004 3.4254 3.4297 4.7532 4.7873 5.4403 5.4720 5.4971 5.5058 k = 0.5982-0.0567 0.4520 ( 10291 PWs) bands (ev): -19.9753 -19.9753 -15.8214 -15.8150 -15.6422 -15.6367 -15.5606 -15.5572 -15.3998 -15.3982 -10.6261 -10.6259 -5.4351 -5.4052 -4.7434 -4.7136 -4.6928 -4.6765 -4.3309 -4.2932 -3.0408 -3.0159 -2.9680 -2.8670 -0.4392 -0.4355 -0.0810 -0.0537 0.1271 0.1427 0.2691 0.2762 0.3091 0.3105 0.8202 0.8335 0.8771 0.8917 1.1890 1.1925 3.4290 3.4334 4.7539 4.7888 5.4354 5.4681 5.5003 5.5102 k = 0.5893-0.0515 0.4666 ( 10297 PWs) bands (ev): -19.9752 -19.9752 -15.8208 -15.8143 -15.6439 -15.6385 -15.5614 -15.5570 -15.3988 -15.3973 -10.6252 -10.6251 -5.4363 -5.4059 -4.7446 -4.7136 -4.6909 -4.6751 -4.3324 -4.2924 -3.0451 -3.0133 -2.9664 -2.8676 -0.4396 -0.4361 -0.0778 -0.0510 0.1186 0.1380 0.2749 0.2807 0.3100 0.3113 0.8159 0.8308 0.8855 0.8999 1.1777 1.1817 3.4337 3.4384 4.7548 4.7908 5.4298 5.4635 5.5045 5.5146 k = 0.5804-0.0464 0.4811 ( 10303 PWs) bands (ev): -19.9751 -19.9751 -15.8199 -15.8134 -15.6459 -15.6408 -15.5621 -15.5569 -15.3976 -15.3963 -10.6242 -10.6241 -5.4377 -5.4067 -4.7458 -4.7136 -4.6888 -4.6735 -4.3341 -4.2915 -3.0492 -3.0114 -2.9644 -2.8683 -0.4401 -0.4368 -0.0738 -0.0477 0.1091 0.1321 0.2814 0.2857 0.3112 0.3122 0.8122 0.8282 0.8949 0.9090 1.1638 1.1684 3.4394 3.4443 4.7560 4.7932 5.4238 5.4587 5.5090 5.5189 k = 0.5714-0.0412 0.4957 ( 10296 PWs) bands (ev): -19.9750 -19.9750 -15.8190 -15.8124 -15.6482 -15.6434 -15.5628 -15.5569 -15.3964 -15.3951 -10.6231 -10.6230 -5.4393 -5.4077 -4.7470 -4.7137 -4.6865 -4.6717 -4.3359 -4.2906 -3.0529 -3.0102 -2.9621 -2.8692 -0.4407 -0.4376 -0.0689 -0.0438 0.0991 0.1253 0.2881 0.2911 0.3125 0.3133 0.8092 0.8260 0.9051 0.9188 1.1476 1.1528 3.4458 3.4510 4.7574 4.7960 5.4178 5.4540 5.5136 5.5228 k = 0.5625-0.0361 0.5103 ( 10279 PWs) bands (ev): -19.9749 -19.9749 -15.8180 -15.8114 -15.6507 -15.6462 -15.5633 -15.5569 -15.3950 -15.3939 -10.6218 -10.6217 -5.4411 -5.4087 -4.7481 -4.7138 -4.6841 -4.6698 -4.3377 -4.2897 -3.0562 -3.0097 -2.9594 -2.8701 -0.4413 -0.4385 -0.0633 -0.0393 0.0887 0.1178 0.2949 0.2965 0.3140 0.3146 0.8069 0.8243 0.9159 0.9292 1.1297 1.1354 3.4526 3.4581 4.7588 4.7989 5.4120 5.4495 5.5180 5.5265 k = 0.5536-0.0309 0.5249 ( 10287 PWs) bands (ev): -19.9748 -19.9748 -15.8169 -15.8102 -15.6531 -15.6491 -15.5638 -15.5570 -15.3937 -15.3927 -10.6205 -10.6204 -5.4428 -5.4098 -4.7490 -4.7139 -4.6819 -4.6679 -4.3395 -4.2890 -3.0591 -3.0097 -2.9567 -2.8710 -0.4420 -0.4395 -0.0572 -0.0344 0.0782 0.1100 0.3013 0.3018 0.3156 0.3159 0.8052 0.8232 0.9271 0.9399 1.1104 1.1167 3.4594 3.4652 4.7604 4.8019 5.4067 5.4454 5.5220 5.5297 k = 0.5446-0.0258 0.5395 ( 10290 PWs) bands (ev): -19.9746 -19.9746 -15.8159 -15.8092 -15.6554 -15.6520 -15.5642 -15.5571 -15.3924 -15.3916 -10.6192 -10.6191 -5.4445 -5.4109 -4.7498 -4.7140 -4.6798 -4.6660 -4.3412 -4.2883 -3.0616 -3.0102 -2.9541 -2.8718 -0.4427 -0.4404 -0.0505 -0.0292 0.0679 0.1022 0.3066 0.3071 0.3171 0.3175 0.8042 0.8226 0.9387 0.9511 1.0905 1.0973 3.4660 3.4720 4.7619 4.8048 5.4019 5.4418 5.5257 5.5324 k = 0.5357-0.0206 0.5541 ( 10279 PWs) bands (ev): -19.9745 -19.9745 -15.8150 -15.8082 -15.6575 -15.6547 -15.5646 -15.5572 -15.3913 -15.3906 -10.6180 -10.6179 -5.4461 -5.4120 -4.7503 -4.7140 -4.6780 -4.6642 -4.3427 -4.2878 -3.0636 -3.0108 -2.9518 -2.8725 -0.4433 -0.4413 -0.0436 -0.0240 0.0581 0.0946 0.3109 0.3120 0.3186 0.3192 0.8037 0.8225 0.9505 0.9625 1.0705 1.0777 3.4720 3.4782 4.7632 4.8075 5.3978 5.4388 5.5288 5.5347 k = 0.5268-0.0155 0.5686 ( 10283 PWs) bands (ev): -19.9744 -19.9744 -15.8142 -15.8073 -15.6593 -15.6571 -15.5648 -15.5572 -15.3903 -15.3898 -10.6169 -10.6169 -5.4475 -5.4129 -4.7507 -4.7140 -4.6766 -4.6627 -4.3440 -4.2874 -3.0652 -3.0115 -2.9499 -2.8731 -0.4439 -0.4421 -0.0369 -0.0190 0.0490 0.0878 0.3144 0.3156 0.3202 0.3209 0.8036 0.8227 0.9623 0.9742 1.0512 1.0586 3.4771 3.4835 4.7644 4.8098 5.3946 5.4364 5.5314 5.5364 k = 0.5179-0.0103 0.5832 ( 10282 PWs) bands (ev): -19.9743 -19.9743 -15.8136 -15.8066 -15.6605 -15.6591 -15.5649 -15.5573 -15.3896 -15.3892 -10.6161 -10.6160 -5.4485 -5.4137 -4.7509 -4.7139 -4.6755 -4.6616 -4.3449 -4.2872 -3.0663 -3.0122 -2.9485 -2.8735 -0.4444 -0.4427 -0.0308 -0.0149 0.0414 0.0822 0.3170 0.3180 0.3218 0.3225 0.8037 0.8231 0.9741 0.9859 1.0335 1.0408 3.4810 3.4876 4.7654 4.8115 5.3923 5.4348 5.5334 5.5376 k = 0.5089-0.0052 0.5978 ( 10294 PWs) bands (ev): -19.9743 -19.9743 -15.8132 -15.8062 -15.6612 -15.6604 -15.5650 -15.5573 -15.3891 -15.3889 -10.6155 -10.6154 -5.4492 -5.4142 -4.7510 -4.7138 -4.6748 -4.6608 -4.3455 -4.2870 -3.0669 -3.0127 -2.9477 -2.8737 -0.4448 -0.4431 -0.0264 -0.0120 0.0361 0.0785 0.3188 0.3193 0.3227 0.3237 0.8039 0.8235 0.9848 0.9975 1.0187 1.0251 3.4835 3.4902 4.7660 4.8127 5.3909 5.4338 5.5346 5.5383 k = 0.5000-0.0000 0.6124 ( 10284 PWs) bands (ev): -19.9742 -19.9742 -15.8130 -15.8061 -15.6614 -15.6610 -15.5651 -15.5574 -15.3889 -15.3888 -10.6153 -10.6152 -5.4495 -5.4144 -4.7511 -4.7138 -4.6746 -4.6606 -4.3457 -4.2870 -3.0671 -3.0128 -2.9474 -2.8737 -0.4449 -0.4432 -0.0247 -0.0110 0.0341 0.0771 0.3195 0.3199 0.3229 0.3241 0.8040 0.8237 0.9904 1.0060 1.0112 1.0155 3.4844 3.4911 4.7662 4.8130 5.3904 5.4334 5.5351 5.5385 k = 0.5000-0.0000 0.6124 ( 10284 PWs) bands (ev): -19.9742 -19.9742 -15.8130 -15.8061 -15.6614 -15.6610 -15.5651 -15.5574 -15.3889 -15.3888 -10.6153 -10.6152 -5.4495 -5.4144 -4.7511 -4.7138 -4.6746 -4.6606 -4.3457 -4.2870 -3.0671 -3.0128 -2.9474 -2.8737 -0.4449 -0.4432 -0.0247 -0.0110 0.0341 0.0771 0.3195 0.3199 0.3229 0.3241 0.8040 0.8237 0.9904 1.0060 1.0112 1.0155 3.4844 3.4911 4.7662 4.8130 5.3904 5.4334 5.5351 5.5385 k = 0.5000 0.0103 0.5978 ( 10292 PWs) bands (ev): -19.9743 -19.9743 -15.8133 -15.8063 -15.6614 -15.6603 -15.5650 -15.5573 -15.3888 -15.3886 -10.6158 -10.6157 -5.4489 -5.4138 -4.7513 -4.7141 -4.6751 -4.6611 -4.3453 -4.2869 -3.0669 -3.0125 -2.9478 -2.8732 -0.4452 -0.4436 -0.0244 -0.0102 0.0347 0.0774 0.3189 0.3198 0.3228 0.3239 0.8038 0.8234 0.9811 0.9932 1.0224 1.0291 3.4827 3.4894 4.7671 4.8139 5.3901 5.4331 5.5340 5.5379 k = 0.5000 0.0206 0.5832 ( 10280 PWs) bands (ev): -19.9744 -19.9744 -15.8141 -15.8071 -15.6608 -15.6588 -15.5649 -15.5572 -15.3885 -15.3881 -10.6173 -10.6172 -5.4473 -5.4122 -4.7521 -4.7148 -4.6767 -4.6627 -4.3439 -4.2866 -3.0662 -3.0115 -2.9488 -2.8717 -0.4463 -0.4445 -0.0235 -0.0080 0.0365 0.0781 0.3174 0.3192 0.3225 0.3236 0.8030 0.8227 0.9672 0.9785 1.0407 1.0479 3.4777 3.4842 4.7697 4.8164 5.3890 5.4321 5.5311 5.5360 k = 0.5000 0.0309 0.5686 ( 10284 PWs) bands (ev): -19.9746 -19.9746 -15.8154 -15.8085 -15.6595 -15.6567 -15.5647 -15.5570 -15.3880 -15.3874 -10.6197 -10.6196 -5.4445 -5.4095 -4.7534 -4.7161 -4.6794 -4.6653 -4.3418 -4.2861 -3.0650 -3.0099 -2.9502 -2.8692 -0.4480 -0.4461 -0.0220 -0.0046 0.0394 0.0792 0.3151 0.3177 0.3220 0.3234 0.8017 0.8215 0.9543 0.9653 1.0607 1.0678 3.4694 3.4757 4.7740 4.8205 5.3873 5.4305 5.5264 5.5327 k = 0.5000 0.0412 0.5541 ( 10278 PWs) bands (ev): -19.9749 -19.9749 -15.8171 -15.8103 -15.6576 -15.6540 -15.5645 -15.5568 -15.3873 -15.3864 -10.6231 -10.6230 -5.4407 -5.4058 -4.7551 -4.7179 -4.6830 -4.6687 -4.3388 -4.2854 -3.0634 -3.0079 -2.9518 -2.8661 -0.4503 -0.4482 -0.0197 -0.0000 0.0433 0.0808 0.3120 0.3152 0.3215 0.3232 0.8000 0.8199 0.9432 0.9539 1.0818 1.0885 3.4579 3.4640 4.7799 4.8262 5.3849 5.4282 5.5202 5.5279 k = 0.5000 0.0515 0.5395 ( 10280 PWs) bands (ev): -19.9752 -19.9752 -15.8192 -15.8126 -15.6550 -15.6507 -15.5642 -15.5565 -15.3863 -15.3852 -10.6273 -10.6272 -5.4359 -5.4012 -4.7574 -4.7203 -4.6876 -4.6728 -4.3352 -4.2845 -3.0614 -3.0056 -2.9533 -2.8626 -0.4532 -0.4509 -0.0168 0.0054 0.0481 0.0826 0.3082 0.3118 0.3212 0.3229 0.7981 0.8180 0.9341 0.9445 1.1035 1.1099 3.4434 3.4492 4.7873 4.8333 5.3818 5.4253 5.5124 5.5218 k = 0.5000 0.0619 0.5249 ( 10282 PWs) bands (ev): -19.9756 -19.9756 -15.8217 -15.8152 -15.6518 -15.6469 -15.5638 -15.5562 -15.3851 -15.3839 -10.6324 -10.6323 -5.4300 -5.3955 -4.7601 -4.7233 -4.6930 -4.6775 -4.3311 -4.2835 -3.0590 -3.0033 -2.9542 -2.8587 -0.4565 -0.4540 -0.0131 0.0116 0.0537 0.0848 0.3038 0.3076 0.3208 0.3227 0.7960 0.8160 0.9271 0.9369 1.1257 1.1317 3.4260 3.4314 4.7961 4.8417 5.3780 5.4218 5.5032 5.5143 k = 0.5000 0.0722 0.5103 ( 10270 PWs) bands (ev): -19.9761 -19.9761 -15.8245 -15.8183 -15.6480 -15.6427 -15.5634 -15.5558 -15.3837 -15.3824 -10.6383 -10.6382 -5.4233 -5.3890 -4.7633 -4.7269 -4.6990 -4.6826 -4.3266 -4.2824 -3.0563 -3.0014 -2.9542 -2.8547 -0.4601 -0.4574 -0.0088 0.0184 0.0597 0.0872 0.2989 0.3029 0.3203 0.3223 0.7941 0.8141 0.9220 0.9311 1.1482 1.1537 3.4060 3.4110 4.8061 4.8514 5.3736 5.4177 5.4928 5.5055 k = 0.5000 0.0825 0.4957 ( 10274 PWs) bands (ev): -19.9767 -19.9766 -15.8276 -15.8215 -15.6438 -15.6381 -15.5630 -15.5555 -15.3822 -15.3807 -10.6448 -10.6447 -5.4157 -5.3817 -4.7669 -4.7312 -4.7053 -4.6881 -4.3219 -4.2812 -3.0533 -3.0001 -2.9530 -2.8506 -0.4641 -0.4611 -0.0040 0.0255 0.0661 0.0897 0.2935 0.2976 0.3198 0.3220 0.7926 0.8127 0.9186 0.9269 1.1707 1.1758 3.3835 3.3882 4.8172 4.8621 5.3686 5.4130 5.4811 5.4957 k = 0.5000 0.0928 0.4811 ( 10286 PWs) bands (ev): -19.9772 -19.9772 -15.8309 -15.8251 -15.6391 -15.6332 -15.5625 -15.5551 -15.3806 -15.3790 -10.6520 -10.6518 -5.4072 -5.3737 -4.7710 -4.7365 -4.7116 -4.6939 -4.3169 -4.2799 -3.0501 -2.9996 -2.9504 -2.8467 -0.4681 -0.4650 0.0013 0.0329 0.0724 0.0922 0.2879 0.2921 0.3192 0.3216 0.7920 0.8121 0.9167 0.9242 1.1932 1.1979 3.3589 3.3632 4.8293 4.8738 5.3629 5.4077 5.4685 5.4848 k = 0.5000 0.1031 0.4666 ( 10292 PWs) bands (ev): -19.9779 -19.9779 -15.8343 -15.8288 -15.6340 -15.6280 -15.5620 -15.5548 -15.3788 -15.3772 -10.6596 -10.6595 -5.3981 -5.3651 -4.7754 -4.7426 -4.7177 -4.7000 -4.3119 -4.2786 -3.0466 -2.9998 -2.9465 -2.8429 -0.4723 -0.4691 0.0069 0.0403 0.0785 0.0947 0.2822 0.2863 0.3184 0.3212 0.7925 0.8125 0.9158 0.9226 1.2156 1.2198 3.3324 3.3362 4.8422 4.8862 5.3567 5.4019 5.4550 5.4731 k = 0.5000 0.1134 0.4520 ( 10288 PWs) bands (ev): -19.9785 -19.9785 -15.8378 -15.8326 -15.6286 -15.6225 -15.5614 -15.5544 -15.3770 -15.3754 -10.6677 -10.6676 -5.3884 -5.3559 -4.7801 -4.7497 -4.7233 -4.7062 -4.3069 -4.2773 -3.0431 -3.0006 -2.9414 -2.8394 -0.4765 -0.4732 0.0128 0.0476 0.0839 0.0971 0.2765 0.2805 0.3177 0.3208 0.7944 0.8143 0.9159 0.9220 1.2376 1.2415 3.3042 3.3077 4.8558 4.8993 5.3500 5.3957 5.4408 5.4607 k = 0.5000 0.1237 0.4374 ( 10282 PWs) bands (ev): -19.9792 -19.9792 -15.8413 -15.8364 -15.6230 -15.6169 -15.5609 -15.5541 -15.3752 -15.3735 -10.6761 -10.6759 -5.3781 -5.3463 -4.7851 -4.7576 -4.7286 -4.7125 -4.3021 -4.2759 -3.0395 -3.0017 -2.9356 -2.8362 -0.4806 -0.4773 0.0188 0.0547 0.0884 0.0996 0.2710 0.2747 0.3170 0.3205 0.7978 0.8175 0.9167 0.9222 1.2593 1.2627 3.2748 3.2779 4.8698 4.9129 5.3428 5.3889 5.4261 5.4477 k = 0.5000 0.1340 0.4228 ( 10290 PWs) bands (ev): -19.9799 -19.9799 -15.8448 -15.8403 -15.6171 -15.6112 -15.5603 -15.5538 -15.3734 -15.3717 -10.6847 -10.6845 -5.3673 -5.3364 -4.7904 -4.7659 -4.7334 -4.7188 -4.2974 -4.2746 -3.0359 -3.0030 -2.9291 -2.8334 -0.4847 -0.4814 0.0249 0.0614 0.0916 0.1020 0.2658 0.2691 0.3165 0.3202 0.8029 0.8223 0.9180 0.9229 1.2804 1.2835 3.2443 3.2471 4.8843 4.9268 5.3351 5.3817 5.4110 5.4343 k = 0.5000 0.1443 0.4082 ( 10278 PWs) bands (ev): -19.9806 -19.9806 -15.8483 -15.8441 -15.6112 -15.6054 -15.5598 -15.5536 -15.3717 -15.3699 -10.6934 -10.6932 -5.3563 -5.3263 -4.7958 -4.7745 -4.7381 -4.7251 -4.2929 -4.2732 -3.0324 -3.0043 -2.9223 -2.8309 -0.4885 -0.4853 0.0309 0.0675 0.0934 0.1042 0.2610 0.2638 0.3161 0.3200 0.8096 0.8285 0.9196 0.9241 1.3009 1.3036 3.2132 3.2156 4.8991 4.9410 5.3270 5.3741 5.3958 5.4207 k = 0.5000 0.1546 0.3937 ( 10276 PWs) bands (ev): -19.9813 -19.9813 -15.8518 -15.8479 -15.6052 -15.5996 -15.5592 -15.5533 -15.3699 -15.3682 -10.7021 -10.7019 -5.3451 -5.3161 -4.8013 -4.7832 -4.7425 -4.7313 -4.2887 -4.2720 -3.0290 -3.0055 -2.9153 -2.8288 -0.4922 -0.4891 0.0368 0.0731 0.0941 0.1059 0.2566 0.2589 0.3161 0.3200 0.8178 0.8361 0.9215 0.9256 1.3207 1.3231 3.1817 3.1838 4.9140 4.9553 5.3186 5.3661 5.3808 5.4070 k = 0.5000 0.1650 0.3791 ( 10272 PWs) bands (ev): -19.9820 -19.9820 -15.8551 -15.8515 -15.5993 -15.5940 -15.5586 -15.5531 -15.3683 -15.3667 -10.7107 -10.7105 -5.3337 -5.3060 -4.8069 -4.7918 -4.7468 -4.7374 -4.2849 -4.2707 -3.0258 -3.0065 -2.9082 -2.8272 -0.4956 -0.4927 0.0423 0.0781 0.0938 0.1069 0.2526 0.2545 0.3164 0.3201 0.8275 0.8450 0.9235 0.9273 1.3397 1.3417 3.1502 3.1520 4.9290 4.9696 5.3099 5.3573 5.3664 5.3933 k = 0.5000 0.1753 0.3645 ( 10274 PWs) bands (ev): -19.9827 -19.9827 -15.8582 -15.8550 -15.5934 -15.5884 -15.5580 -15.5530 -15.3668 -15.3652 -10.7190 -10.7189 -5.3224 -5.2961 -4.8124 -4.8001 -4.7510 -4.7432 -4.2813 -4.2696 -3.0227 -3.0074 -2.9011 -2.8259 -0.4988 -0.4960 0.0476 0.0824 0.0929 0.1070 0.2490 0.2508 0.3171 0.3205 0.8382 0.8548 0.9256 0.9292 1.3578 1.3594 3.1191 3.1207 4.9439 4.9838 5.3011 5.3470 5.3538 5.3798 k = 0.5000 0.1856 0.3499 ( 10276 PWs) bands (ev): -19.9834 -19.9834 -15.8612 -15.8583 -15.5878 -15.5832 -15.5574 -15.5528 -15.3654 -15.3639 -10.7270 -10.7269 -5.3113 -5.2865 -4.8179 -4.8080 -4.7550 -4.7488 -4.2781 -4.2685 -3.0199 -3.0081 -2.8942 -2.8251 -0.5017 -0.4991 0.0524 0.0859 0.0914 0.1065 0.2456 0.2477 0.3182 0.3211 0.8498 0.8654 0.9278 0.9311 1.3748 1.3761 3.0887 3.0901 4.9587 4.9976 5.2922 5.3345 5.3439 5.3666 k = 0.5000 0.1959 0.3353 ( 10280 PWs) bands (ev): -19.9840 -19.9840 -15.8640 -15.8613 -15.5824 -15.5782 -15.5568 -15.5527 -15.3641 -15.3627 -10.7346 -10.7345 -5.3005 -5.2774 -4.8231 -4.8156 -4.7588 -4.7540 -4.2752 -4.2674 -3.0174 -3.0086 -2.8874 -2.8248 -0.5044 -0.5020 0.0567 0.0885 0.0899 0.1053 0.2425 0.2451 0.3195 0.3220 0.8619 0.8763 0.9299 0.9330 1.3907 1.3918 3.0595 3.0607 4.9732 5.0109 5.2834 5.3217 5.3351 5.3538 k = 0.5000 0.2062 0.3208 ( 10286 PWs) bands (ev): -19.9846 -19.9846 -15.8665 -15.8642 -15.5774 -15.5736 -15.5562 -15.5525 -15.3630 -15.3616 -10.7417 -10.7416 -5.2901 -5.2689 -4.8282 -4.8225 -4.7623 -4.7589 -4.2726 -4.2665 -3.0152 -3.0088 -2.8808 -2.8249 -0.5067 -0.5046 0.0604 0.0871 0.0915 0.1038 0.2399 0.2429 0.3210 0.3230 0.8741 0.8873 0.9320 0.9349 1.4053 1.4062 3.0319 3.0329 4.9873 5.0236 5.2748 5.3095 5.3267 5.3416 k = 0.5000 0.2165 0.3062 ( 10282 PWs) bands (ev): -19.9851 -19.9851 -15.8688 -15.8667 -15.5727 -15.5695 -15.5555 -15.5524 -15.3620 -15.3608 -10.7482 -10.7480 -5.2803 -5.2612 -4.8329 -4.8288 -4.7657 -4.7632 -4.2704 -4.2656 -3.0133 -3.0090 -2.8745 -2.8254 -0.5088 -0.5069 0.0635 0.0848 0.0933 0.1021 0.2377 0.2409 0.3227 0.3241 0.8860 0.8979 0.9340 0.9367 1.4186 1.4192 3.0062 3.0071 5.0009 5.0354 5.2667 5.2982 5.3188 5.3300 k = 0.5000 0.2268 0.2916 ( 10286 PWs) bands (ev): -19.9856 -19.9856 -15.8707 -15.8690 -15.5686 -15.5660 -15.5547 -15.5522 -15.3611 -15.3600 -10.7539 -10.7538 -5.2712 -5.2544 -4.8372 -4.8344 -4.7687 -4.7671 -4.2686 -4.2649 -3.0117 -3.0089 -2.8686 -2.8263 -0.5105 -0.5089 0.0661 0.0825 0.0946 0.1005 0.2359 0.2392 0.3243 0.3253 0.8973 0.9077 0.9361 0.9385 1.4304 1.4309 2.9829 2.9836 5.0140 5.0461 5.2593 5.2880 5.3113 5.3193 k = 0.5000 0.2371 0.2770 ( 10292 PWs) bands (ev): -19.9860 -19.9860 -15.8724 -15.8710 -15.5651 -15.5631 -15.5538 -15.5520 -15.3604 -15.3595 -10.7589 -10.7588 -5.2630 -5.2487 -4.8411 -4.8393 -4.7714 -4.7704 -4.2670 -4.2642 -3.0104 -3.0088 -2.8629 -2.8276 -0.5120 -0.5107 0.0680 0.0803 0.0955 0.0990 0.2345 0.2378 0.3259 0.3265 0.9074 0.9162 0.9382 0.9404 1.4407 1.4410 2.9624 2.9630 5.0262 5.0553 5.2529 5.2787 5.3044 5.3096 k = 0.5000 0.2474 0.2624 ( 10296 PWs) bands (ev): -19.9863 -19.9863 -15.8738 -15.8727 -15.5624 -15.5610 -15.5528 -15.5516 -15.3598 -15.3590 -10.7631 -10.7630 -5.2557 -5.2441 -4.8444 -4.8433 -4.7737 -4.7732 -4.2657 -4.2637 -3.0095 -3.0086 -2.8577 -2.8294 -0.5132 -0.5121 0.0694 0.0783 0.0961 0.0980 0.2336 0.2364 0.3272 0.3275 0.9160 0.9230 0.9406 0.9422 1.4492 1.4494 2.9451 2.9455 5.0375 5.0626 5.2478 5.2704 5.2983 5.3013 k = 0.5000 0.2577 0.2479 ( 10292 PWs) bands (ev): -19.9866 -19.9866 -15.8749 -15.8740 -15.5603 -15.5596 -15.5517 -15.5512 -15.3593 -15.3587 -10.7664 -10.7663 -5.2496 -5.2407 -4.8472 -4.8465 -4.7755 -4.7753 -4.2647 -4.2633 -3.0087 -3.0084 -2.8528 -2.8315 -0.5141 -0.5133 0.0704 0.0765 0.0965 0.0972 0.2330 0.2353 0.3284 0.3285 0.9227 0.9277 0.9432 0.9441 1.4560 1.4561 2.9312 2.9316 5.0477 5.0678 5.2445 5.2630 5.2933 5.2946 k = 0.5000 0.2681 0.2333 ( 10296 PWs) bands (ev): -19.9868 -19.9868 -15.8756 -15.8750 -15.5590 -15.5586 -15.5508 -15.5507 -15.3589 -15.3585 -10.7688 -10.7687 -5.2447 -5.2387 -4.8491 -4.8488 -4.7769 -4.7768 -4.2640 -4.2631 -3.0083 -3.0082 -2.8482 -2.8341 -0.5147 -0.5141 0.0712 0.0750 0.0966 0.0968 0.2327 0.2344 0.3292 0.3292 0.9273 0.9304 0.9457 0.9460 1.4609 1.4610 2.9211 2.9214 5.0564 5.0706 5.2431 5.2564 5.2894 5.2898 k = 0.5000 0.2784 0.2187 ( 10294 PWs) bands (ev): -19.9869 -19.9869 -15.8760 -15.8757 -15.5583 -15.5582 -15.5502 -15.5502 -15.3586 -15.3584 -10.7702 -10.7702 -5.2411 -5.2381 -4.8503 -4.8502 -4.7778 -4.7778 -4.2634 -4.2630 -3.0080 -3.0080 -2.8441 -2.8370 -0.5150 -0.5147 0.0719 0.0737 0.0966 0.0967 0.2327 0.2336 0.3297 0.3297 0.9302 0.9316 0.9474 0.9475 1.4639 1.4639 2.9150 2.9151 5.0633 5.0707 5.2438 5.2508 5.2869 5.2870 k = 0.5000 0.2887 0.2041 ( 10272 PWs) bands (ev): -19.9870 -19.9870 -15.8760 -15.8760 -15.5581 -15.5581 -15.5501 -15.5501 -15.3585 -15.3585 -10.7707 -10.7707 -5.2389 -5.2389 -4.8507 -4.8507 -4.7781 -4.7781 -4.2631 -4.2631 -3.0079 -3.0079 -2.8404 -2.8404 -0.5150 -0.5150 0.0727 0.0727 0.0966 0.0966 0.2330 0.2330 0.3298 0.3298 0.9315 0.9315 0.9480 0.9480 1.4649 1.4649 2.9130 2.9130 5.0682 5.0682 5.2465 5.2465 5.2860 5.2860 k = 0.5000 0.2887 0.2041 ( 10272 PWs) bands (ev): -19.9870 -19.9870 -15.8760 -15.8760 -15.5581 -15.5581 -15.5501 -15.5501 -15.3585 -15.3585 -10.7707 -10.7707 -5.2389 -5.2389 -4.8507 -4.8507 -4.7781 -4.7781 -4.2631 -4.2631 -3.0079 -3.0079 -2.8404 -2.8404 -0.5150 -0.5150 0.0727 0.0727 0.0966 0.0966 0.2330 0.2330 0.3298 0.3298 0.9315 0.9315 0.9480 0.9480 1.4649 1.4649 2.9130 2.9130 5.0682 5.0682 5.2465 5.2465 5.2860 5.2860 k = 0.4950 0.2858 0.2205 ( 10298 PWs) bands (ev): -19.9869 -19.9869 -15.8760 -15.8757 -15.5583 -15.5582 -15.5502 -15.5502 -15.3586 -15.3584 -10.7702 -10.7702 -5.2410 -5.2381 -4.8504 -4.8502 -4.7778 -4.7778 -4.2634 -4.2630 -3.0080 -3.0080 -2.8440 -2.8371 -0.5150 -0.5147 0.0719 0.0737 0.0966 0.0967 0.2327 0.2336 0.3297 0.3297 0.9302 0.9316 0.9475 0.9475 1.4640 1.4640 2.9149 2.9150 5.0635 5.0706 5.2439 5.2506 5.2869 5.2869 k = 0.4900 0.2829 0.2368 ( 10294 PWs) bands (ev): -19.9868 -19.9868 -15.8756 -15.8751 -15.5590 -15.5586 -15.5507 -15.5507 -15.3589 -15.3585 -10.7689 -10.7688 -5.2445 -5.2387 -4.8492 -4.8489 -4.7770 -4.7769 -4.2639 -4.2631 -3.0082 -3.0082 -2.8480 -2.8342 -0.5147 -0.5142 0.0712 0.0749 0.0967 0.0968 0.2327 0.2343 0.3292 0.3292 0.9276 0.9305 0.9458 0.9461 1.4612 1.4612 2.9207 2.9209 5.0568 5.0706 5.2431 5.2560 5.2893 5.2895 k = 0.4850 0.2800 0.2531 ( 10289 PWs) bands (ev): -19.9866 -19.9866 -15.8749 -15.8741 -15.5601 -15.5596 -15.5514 -15.5514 -15.3592 -15.3587 -10.7666 -10.7666 -5.2491 -5.2405 -4.8473 -4.8468 -4.7756 -4.7755 -4.2646 -4.2633 -3.0086 -3.0085 -2.8523 -2.8317 -0.5141 -0.5134 0.0704 0.0764 0.0966 0.0971 0.2329 0.2352 0.3285 0.3285 0.9232 0.9280 0.9434 0.9443 1.4565 1.4566 2.9302 2.9305 5.0485 5.0682 5.2443 5.2623 5.2932 5.2938 k = 0.4800 0.2771 0.2694 ( 10287 PWs) bands (ev): -19.9864 -19.9864 -15.8740 -15.8729 -15.5618 -15.5611 -15.5522 -15.5520 -15.3597 -15.3590 -10.7635 -10.7634 -5.2549 -5.2436 -4.8447 -4.8438 -4.7738 -4.7736 -4.2656 -4.2637 -3.0090 -3.0089 -2.8571 -2.8296 -0.5133 -0.5123 0.0695 0.0780 0.0966 0.0976 0.2335 0.2363 0.3275 0.3276 0.9169 0.9237 0.9408 0.9424 1.4502 1.4503 2.9432 2.9437 5.0388 5.0634 5.2474 5.2693 5.2985 5.2997 k = 0.4750 0.2742 0.2858 ( 10288 PWs) bands (ev): -19.9860 -19.9860 -15.8727 -15.8713 -15.5643 -15.5633 -15.5528 -15.5527 -15.3603 -15.3594 -10.7596 -10.7595 -5.2618 -5.2479 -4.8414 -4.8402 -4.7716 -4.7711 -4.2668 -4.2642 -3.0097 -3.0094 -2.8621 -2.8278 -0.5122 -0.5109 0.0681 0.0798 0.0965 0.0984 0.2343 0.2375 0.3263 0.3264 0.9089 0.9175 0.9383 0.9405 1.4422 1.4424 2.9596 2.9602 5.0280 5.0564 5.2523 5.2770 5.3049 5.3069 k = 0.4700 0.2714 0.3021 ( 10283 PWs) bands (ev): -19.9857 -19.9857 -15.8711 -15.8694 -15.5674 -15.5662 -15.5534 -15.5532 -15.3610 -15.3599 -10.7549 -10.7548 -5.2696 -5.2533 -4.8375 -4.8358 -4.7689 -4.7681 -4.2682 -4.2648 -3.0105 -3.0099 -2.8675 -2.8265 -0.5108 -0.5093 0.0662 0.0814 0.0964 0.0996 0.2356 0.2389 0.3250 0.3251 0.8996 0.9097 0.9360 0.9385 1.4326 1.4329 2.9790 2.9797 5.0162 5.0477 5.2588 5.2852 5.3125 5.3153 k = 0.4650 0.2685 0.3184 ( 10280 PWs) bands (ev): -19.9852 -19.9852 -15.8692 -15.8673 -15.5711 -15.5697 -15.5538 -15.5536 -15.3618 -15.3606 -10.7494 -10.7493 -5.2783 -5.2597 -4.8331 -4.8308 -4.7658 -4.7646 -4.2699 -4.2656 -3.0114 -3.0105 -2.8733 -2.8255 -0.5092 -0.5074 0.0636 0.0826 0.0966 0.1012 0.2371 0.2405 0.3235 0.3238 0.8891 0.9006 0.9336 0.9364 1.4216 1.4220 3.0010 3.0018 5.0037 5.0375 5.2665 5.2941 5.3210 5.3246 k = 0.4600 0.2656 0.3348 ( 10281 PWs) bands (ev): -19.9847 -19.9847 -15.8671 -15.8648 -15.5753 -15.5737 -15.5542 -15.5540 -15.3627 -15.3615 -10.7433 -10.7432 -5.2876 -5.2670 -4.8282 -4.8252 -4.7625 -4.7606 -4.2719 -4.2665 -3.0124 -3.0112 -2.8793 -2.8249 -0.5072 -0.5052 0.0601 0.0827 0.0975 0.1032 0.2390 0.2422 0.3222 0.3225 0.8781 0.8909 0.9309 0.9340 1.4094 1.4099 3.0253 3.0263 4.9905 5.0261 5.2752 5.3037 5.3303 5.3344 k = 0.4550 0.2627 0.3511 ( 10279 PWs) bands (ev): -19.9842 -19.9842 -15.8647 -15.8621 -15.5800 -15.5781 -15.5545 -15.5544 -15.3639 -15.3625 -10.7366 -10.7365 -5.2975 -5.2751 -4.8229 -4.8191 -4.7589 -4.7563 -4.2741 -4.2675 -3.0136 -3.0119 -2.8856 -2.8247 -0.5050 -0.5027 0.0557 0.0814 0.0993 0.1056 0.2412 0.2441 0.3209 0.3212 0.8668 0.8809 0.9280 0.9313 1.3961 1.3967 3.0515 3.0526 4.9768 5.0137 5.2848 5.3138 5.3402 5.3447 k = 0.4500 0.2598 0.3674 ( 10278 PWs) bands (ev): -19.9836 -19.9836 -15.8621 -15.8592 -15.5850 -15.5829 -15.5548 -15.5547 -15.3651 -15.3636 -10.7294 -10.7292 -5.3079 -5.2838 -4.8173 -4.8125 -4.7550 -4.7516 -4.2767 -4.2687 -3.0149 -3.0126 -2.8922 -2.8249 -0.5025 -0.5000 0.0505 0.0787 0.1018 0.1083 0.2436 0.2461 0.3198 0.3201 0.8557 0.8709 0.9246 0.9282 1.3820 1.3827 3.0792 3.0804 4.9627 5.0005 5.2951 5.3246 5.3506 5.3553 k = 0.4450 0.2569 0.3838 ( 10281 PWs) bands (ev): -19.9829 -19.9829 -15.8593 -15.8561 -15.5903 -15.5879 -15.5551 -15.5550 -15.3665 -15.3650 -10.7218 -10.7216 -5.3185 -5.2929 -4.8115 -4.8054 -4.7510 -4.7466 -4.2795 -4.2699 -3.0162 -3.0133 -2.8989 -2.8254 -0.4998 -0.4969 0.0443 0.0747 0.1048 0.1111 0.2461 0.2482 0.3189 0.3192 0.8451 0.8613 0.9208 0.9246 1.3672 1.3680 3.1079 3.1093 4.9482 4.9867 5.3059 5.3358 5.3615 5.3660 k = 0.4400 0.2540 0.4001 ( 10283 PWs) bands (ev): -19.9823 -19.9823 -15.8564 -15.8529 -15.5958 -15.5931 -15.5554 -15.5553 -15.3681 -15.3665 -10.7138 -10.7136 -5.3293 -5.3025 -4.8056 -4.7980 -4.7468 -4.7413 -4.2825 -4.2713 -3.0176 -3.0140 -2.9059 -2.8264 -0.4967 -0.4937 0.0373 0.0695 0.1081 0.1141 0.2487 0.2504 0.3184 0.3186 0.8354 0.8525 0.9165 0.9206 1.3520 1.3530 3.1373 3.1389 4.9335 4.9724 5.3170 5.3474 5.3727 5.3768 k = 0.4350 0.2511 0.4164 ( 10289 PWs) bands (ev): -19.9816 -19.9816 -15.8533 -15.8495 -15.6013 -15.5983 -15.5557 -15.5556 -15.3698 -15.3681 -10.7056 -10.7054 -5.3402 -5.3122 -4.7995 -4.7903 -4.7426 -4.7358 -4.2858 -4.2728 -3.0191 -3.0146 -2.9129 -2.8277 -0.4934 -0.4902 0.0294 0.0632 0.1115 0.1170 0.2512 0.2527 0.3182 0.3183 0.8268 0.8447 0.9116 0.9160 1.3366 1.3378 3.1670 3.1688 4.9185 4.9577 5.3284 5.3593 5.3841 5.3876 k = 0.4300 0.2483 0.4327 ( 10286 PWs) bands (ev): -19.9809 -19.9809 -15.8501 -15.8460 -15.6069 -15.6036 -15.5560 -15.5559 -15.3717 -15.3700 -10.6973 -10.6971 -5.3510 -5.3221 -4.7934 -4.7824 -4.7383 -4.7301 -4.2894 -4.2744 -3.0205 -3.0153 -2.9199 -2.8294 -0.4898 -0.4864 0.0209 0.0558 0.1149 0.1200 0.2535 0.2550 0.3183 0.3184 0.8197 0.8381 0.9061 0.9108 1.3212 1.3226 3.1966 3.1986 4.9034 4.9427 5.3399 5.3713 5.3956 5.3983 k = 0.4250 0.2454 0.4491 ( 10284 PWs) bands (ev): -19.9803 -19.9803 -15.8469 -15.8424 -15.6123 -15.6087 -15.5563 -15.5561 -15.3738 -15.3720 -10.6889 -10.6887 -5.3616 -5.3319 -4.7874 -4.7744 -4.7341 -4.7244 -4.2931 -4.2762 -3.0219 -3.0160 -2.9268 -2.8315 -0.4859 -0.4824 0.0117 0.0474 0.1183 0.1228 0.2556 0.2573 0.3187 0.3187 0.8141 0.8331 0.9000 0.9051 1.3061 1.3077 3.2257 3.2279 4.8882 4.9275 5.3514 5.3834 5.4071 5.4089 k = 0.4200 0.2425 0.4654 ( 10279 PWs) bands (ev): -19.9796 -19.9796 -15.8437 -15.8389 -15.6175 -15.6136 -15.5566 -15.5564 -15.3760 -15.3742 -10.6806 -10.6805 -5.3718 -5.3416 -4.7814 -4.7663 -4.7299 -4.7187 -4.2970 -4.2780 -3.0233 -3.0166 -2.9337 -2.8339 -0.4819 -0.4782 0.0021 0.0382 0.1217 0.1254 0.2575 0.2595 0.3193 0.3193 0.8104 0.8296 0.8934 0.8988 1.2916 1.2934 3.2539 3.2564 4.8731 4.9123 5.3627 5.3953 5.4185 5.4193 k = 0.4150 0.2396 0.4817 ( 10285 PWs) bands (ev): -19.9789 -19.9789 -15.8405 -15.8354 -15.6224 -15.6182 -15.5568 -15.5567 -15.3783 -15.3765 -10.6725 -10.6724 -5.3817 -5.3511 -4.7756 -4.7582 -4.7258 -4.7129 -4.3010 -4.2799 -3.0246 -3.0174 -2.9402 -2.8366 -0.4776 -0.4738 -0.0080 0.0283 0.1249 0.1279 0.2590 0.2616 0.3200 0.3200 0.8085 0.8279 0.8862 0.8920 1.2777 1.2797 3.2810 3.2837 4.8581 4.8970 5.3739 5.4069 5.4296 5.4298 k = 0.4100 0.2367 0.4981 ( 10289 PWs) bands (ev): -19.9783 -19.9783 -15.8374 -15.8320 -15.6270 -15.6224 -15.5571 -15.5570 -15.3808 -15.3790 -10.6647 -10.6646 -5.3910 -5.3601 -4.7701 -4.7503 -4.7219 -4.7073 -4.3050 -4.2819 -3.0258 -3.0181 -2.9464 -2.8396 -0.4731 -0.4692 -0.0183 0.0178 0.1280 0.1301 0.2601 0.2635 0.3206 0.3207 0.8085 0.8280 0.8787 0.8848 1.2647 1.2668 3.3066 3.3096 4.8432 4.8818 5.3848 5.4181 5.4395 5.4407 k = 0.4050 0.2338 0.5144 ( 10291 PWs) bands (ev): -19.9777 -19.9777 -15.8345 -15.8288 -15.6310 -15.6261 -15.5574 -15.5572 -15.3834 -15.3816 -10.6574 -10.6572 -5.3997 -5.3687 -4.7648 -4.7427 -4.7181 -4.7020 -4.3091 -4.2839 -3.0268 -3.0190 -2.9521 -2.8429 -0.4684 -0.4645 -0.0287 0.0069 0.1310 0.1322 0.2610 0.2652 0.3210 0.3212 0.8105 0.8298 0.8709 0.8773 1.2527 1.2550 3.3305 3.3337 4.8287 4.8668 5.3952 5.4287 5.4491 5.4512 k = 0.4000 0.2309 0.5307 ( 10291 PWs) bands (ev): -19.9772 -19.9772 -15.8318 -15.8259 -15.6344 -15.6292 -15.5576 -15.5575 -15.3862 -15.3844 -10.6505 -10.6503 -5.4076 -5.3766 -4.7599 -4.7355 -4.7143 -4.6968 -4.3131 -4.2859 -3.0276 -3.0200 -2.9571 -2.8463 -0.4636 -0.4597 -0.0391 -0.0042 0.1338 0.1340 0.2616 0.2667 0.3209 0.3213 0.8144 0.8334 0.8632 0.8699 1.2417 1.2442 3.3523 3.3557 4.8145 4.8521 5.4052 5.4387 5.4583 5.4612 k = 0.3950 0.2281 0.5471 ( 10301 PWs) bands (ev): -19.9767 -19.9767 -15.8294 -15.8232 -15.6371 -15.6317 -15.5579 -15.5577 -15.3890 -15.3872 -10.6442 -10.6441 -5.4147 -5.3839 -4.7553 -4.7290 -4.7107 -4.6921 -4.3169 -4.2878 -3.0282 -3.0212 -2.9614 -2.8500 -0.4587 -0.4548 -0.0493 -0.0154 0.1357 0.1366 0.2619 0.2679 0.3202 0.3208 0.8199 0.8386 0.8560 0.8628 1.2319 1.2345 3.3718 3.3754 4.8008 4.8378 5.4147 5.4480 5.4671 5.4706 k = 0.3900 0.2252 0.5634 ( 10298 PWs) bands (ev): -19.9763 -19.9763 -15.8272 -15.8209 -15.6390 -15.6335 -15.5581 -15.5580 -15.3919 -15.3902 -10.6387 -10.6385 -5.4210 -5.3904 -4.7511 -4.7234 -4.7069 -4.6878 -4.3205 -4.2897 -3.0286 -3.0225 -2.9648 -2.8539 -0.4538 -0.4498 -0.0591 -0.0264 0.1373 0.1393 0.2620 0.2689 0.3187 0.3195 0.8268 0.8433 0.8513 0.8566 1.2233 1.2260 3.3887 3.3925 4.7876 4.8239 5.4234 5.4563 5.4754 5.4793 k = 0.3850 0.2223 0.5797 ( 10296 PWs) bands (ev): -19.9759 -19.9759 -15.8253 -15.8189 -15.6402 -15.6345 -15.5583 -15.5582 -15.3950 -15.3932 -10.6339 -10.6338 -5.4262 -5.3960 -4.7474 -4.7190 -4.7030 -4.6840 -4.3237 -4.2915 -3.0286 -3.0241 -2.9674 -2.8579 -0.4487 -0.4448 -0.0685 -0.0371 0.1389 0.1419 0.2618 0.2695 0.3162 0.3172 0.8336 0.8404 0.8529 0.8566 1.2158 1.2185 3.4029 3.4069 4.7752 4.8106 5.4315 5.4637 5.4830 5.4871 k = 0.3800 0.2194 0.5960 ( 10290 PWs) bands (ev): -19.9756 -19.9756 -15.8237 -15.8172 -15.6404 -15.6347 -15.5585 -15.5584 -15.3980 -15.3963 -10.6301 -10.6299 -5.4304 -5.4007 -4.7442 -4.7158 -4.6991 -4.6809 -4.3265 -4.2931 -3.0283 -3.0256 -2.9690 -2.8620 -0.4437 -0.4397 -0.0772 -0.0474 0.1404 0.1444 0.2613 0.2698 0.3126 0.3139 0.8356 0.8366 0.8554 0.8664 1.2094 1.2121 3.4142 3.4183 4.7635 4.7979 5.4387 5.4701 5.4898 5.4941 k = 0.3750 0.2165 0.6124 ( 10283 PWs) bands (ev): -19.9754 -19.9754 -15.8224 -15.8160 -15.6399 -15.6342 -15.5587 -15.5585 -15.4011 -15.3995 -10.6272 -10.6271 -5.4335 -5.4044 -4.7415 -4.7138 -4.6953 -4.6784 -4.3288 -4.2944 -3.0276 -3.0272 -2.9698 -2.8661 -0.4387 -0.4347 -0.0852 -0.0571 0.1419 0.1470 0.2605 0.2697 0.3078 0.3094 0.8318 0.8354 0.8649 0.8779 1.2040 1.2067 3.4225 3.4266 4.7526 4.7861 5.4451 5.4755 5.4958 5.5001 k = 0.6250-0.0722 0.4082 ( 10283 PWs) bands (ev): -19.9754 -19.9754 -15.8224 -15.8160 -15.6399 -15.6342 -15.5586 -15.5585 -15.4012 -15.3995 -10.6272 -10.6271 -5.4335 -5.4044 -4.7415 -4.7138 -4.6953 -4.6784 -4.3289 -4.2944 -3.0276 -3.0272 -2.9698 -2.8661 -0.4387 -0.4347 -0.0852 -0.0571 0.1419 0.1469 0.2605 0.2697 0.3078 0.3094 0.8318 0.8354 0.8649 0.8778 1.2041 1.2068 3.4225 3.4266 4.7526 4.7861 5.4450 5.4755 5.4958 5.5001 k = 0.6161-0.0876 0.4082 ( 10299 PWs) bands (ev): -19.9752 -19.9752 -15.8203 -15.8141 -15.6377 -15.6321 -15.5589 -15.5587 -15.4070 -15.4054 -10.6232 -10.6231 -5.4377 -5.4097 -4.7373 -4.7113 -4.6890 -4.6749 -4.3323 -4.2967 -3.0296 -3.0259 -2.9705 -2.8738 -0.4292 -0.4253 -0.0986 -0.0734 0.1444 0.1511 0.2577 0.2677 0.2985 0.3006 0.8268 0.8314 0.8875 0.9005 1.1955 1.1982 3.4334 3.4376 4.7341 4.7655 5.4553 5.4837 5.5055 5.5096 k = 0.6071-0.1031 0.4082 ( 10295 PWs) bands (ev): -19.9750 -19.9750 -15.8185 -15.8125 -15.6344 -15.6291 -15.5591 -15.5590 -15.4133 -15.4118 -10.6198 -10.6197 -5.4412 -5.4145 -4.7333 -4.7091 -4.6832 -4.6716 -4.3353 -4.2990 -3.0313 -3.0238 -2.9712 -2.8819 -0.4191 -0.4153 -0.1113 -0.0889 0.1461 0.1545 0.2537 0.2637 0.2898 0.2920 0.8226 0.8274 0.9126 0.9248 1.1872 1.1898 3.4423 3.4465 4.7157 4.7450 5.4653 5.4914 5.5148 5.5185 k = 0.5982-0.1186 0.4082 ( 10283 PWs) bands (ev): -19.9749 -19.9749 -15.8168 -15.8112 -15.6303 -15.6251 -15.5594 -15.5592 -15.4200 -15.4186 -10.6169 -10.6168 -5.4440 -5.4189 -4.7296 -4.7071 -4.6778 -4.6686 -4.3378 -4.3015 -3.0322 -3.0214 -2.9719 -2.8905 -0.4084 -0.4049 -0.1234 -0.1036 0.1472 0.1570 0.2488 0.2581 0.2818 0.2837 0.8192 0.8239 0.9388 0.9500 1.1793 1.1818 3.4495 3.4537 4.6978 4.7249 5.4747 5.4986 5.5235 5.5268 k = 0.5893-0.1340 0.4082 ( 10287 PWs) bands (ev): -19.9748 -19.9748 -15.8154 -15.8102 -15.6252 -15.6204 -15.5596 -15.5595 -15.4271 -15.4258 -10.6144 -10.6144 -5.4461 -5.4227 -4.7260 -4.7054 -4.6731 -4.6659 -4.3399 -4.3042 -3.0324 -3.0188 -2.9726 -2.8995 -0.3975 -0.3942 -0.1346 -0.1173 0.1475 0.1588 0.2435 0.2514 0.2743 0.2757 0.8165 0.8210 0.9654 0.9755 1.1717 1.1741 3.4550 3.4590 4.6806 4.7055 5.4837 5.5051 5.5317 5.5345 k = 0.5804-0.1495 0.4082 ( 10301 PWs) bands (ev): -19.9747 -19.9747 -15.8142 -15.8094 -15.6193 -15.6148 -15.5598 -15.5596 -15.4346 -15.4335 -10.6124 -10.6123 -5.4478 -5.4262 -4.7227 -4.7040 -4.6688 -4.6635 -4.3415 -4.3069 -3.0319 -3.0160 -2.9735 -2.9088 -0.3864 -0.3835 -0.1450 -0.1299 0.1471 0.1596 0.2380 0.2443 0.2673 0.2682 0.8146 0.8187 0.9917 1.0007 1.1647 1.1669 3.4590 3.4629 4.6644 4.6869 5.4921 5.5111 5.5393 5.5415 k = 0.5714-0.1650 0.4082 ( 10307 PWs) bands (ev): -19.9747 -19.9747 -15.8133 -15.8090 -15.6126 -15.6085 -15.5600 -15.5598 -15.4424 -15.4414 -10.6107 -10.6107 -5.4489 -5.4294 -4.7196 -4.7028 -4.6651 -4.6613 -4.3426 -4.3098 -3.0305 -3.0130 -2.9744 -2.9182 -0.3754 -0.3729 -0.1543 -0.1415 0.1462 0.1595 0.2326 0.2372 0.2607 0.2613 0.8131 0.8169 1.0171 1.0251 1.1582 1.1602 3.4617 3.4653 4.6494 4.6696 5.4998 5.5165 5.5461 5.5479 k = 0.5625-0.1804 0.4082 ( 10294 PWs) bands (ev): -19.9747 -19.9747 -15.8125 -15.8087 -15.6054 -15.6017 -15.5601 -15.5599 -15.4505 -15.4496 -10.6094 -10.6093 -5.4496 -5.4322 -4.7167 -4.7018 -4.6619 -4.6594 -4.3432 -4.3128 -3.0282 -3.0099 -2.9756 -2.9278 -0.3649 -0.3628 -0.1627 -0.1518 0.1448 0.1585 0.2274 0.2305 0.2547 0.2551 0.8122 0.8156 1.0410 1.0481 1.1522 1.1541 3.4633 3.4666 4.6359 4.6536 5.5069 5.5213 5.5523 5.5537 k = 0.5536-0.1959 0.4082 ( 10306 PWs) bands (ev): -19.9747 -19.9747 -15.8119 -15.8086 -15.5977 -15.5944 -15.5602 -15.5600 -15.4586 -15.4580 -10.6083 -10.6083 -5.4499 -5.4347 -4.7140 -4.7011 -4.6592 -4.6577 -4.3432 -4.3159 -3.0252 -3.0068 -2.9769 -2.9374 -0.3550 -0.3533 -0.1699 -0.1610 0.1431 0.1567 0.2224 0.2244 0.2494 0.2498 0.8116 0.8147 1.0631 1.0691 1.1470 1.1486 3.4640 3.4670 4.6240 4.6393 5.5132 5.5253 5.5577 5.5587 k = 0.5446-0.2114 0.4082 ( 10302 PWs) bands (ev): -19.9747 -19.9747 -15.8114 -15.8087 -15.5899 -15.5870 -15.5603 -15.5600 -15.4668 -15.4663 -10.6075 -10.6074 -5.4498 -5.4370 -4.7115 -4.7007 -4.6570 -4.6563 -4.3427 -4.3190 -3.0213 -3.0036 -2.9783 -2.9470 -0.3461 -0.3447 -0.1761 -0.1689 0.1414 0.1541 0.2180 0.2191 0.2449 0.2454 0.8114 0.8140 1.0826 1.0877 1.1424 1.1438 3.4641 3.4667 4.6139 4.6266 5.5187 5.5287 5.5623 5.5631 k = 0.5357-0.2268 0.4082 ( 10300 PWs) bands (ev): -19.9747 -19.9747 -15.8111 -15.8089 -15.5822 -15.5798 -15.5602 -15.5599 -15.4748 -15.4744 -10.6068 -10.6068 -5.4495 -5.4391 -4.7093 -4.7006 -4.6553 -4.6550 -4.3418 -4.3222 -3.0167 -3.0005 -2.9800 -2.9564 -0.3383 -0.3373 -0.1810 -0.1755 0.1399 0.1511 0.2141 0.2146 0.2413 0.2419 0.8114 0.8135 1.0993 1.1034 1.1387 1.1397 3.4639 3.4660 4.6057 4.6159 5.5234 5.5313 5.5662 5.5667 k = 0.5268-0.2423 0.4082 ( 10294 PWs) bands (ev): -19.9747 -19.9747 -15.8107 -15.8091 -15.5751 -15.5731 -15.5599 -15.5596 -15.4822 -15.4820 -10.6064 -10.6063 -5.4488 -5.4410 -4.7073 -4.7007 -4.6541 -4.6541 -4.3404 -4.3253 -3.0113 -2.9974 -2.9819 -2.9655 -0.3319 -0.3312 -0.1848 -0.1808 0.1389 0.1479 0.2109 0.2111 0.2387 0.2393 0.8115 0.8131 1.1128 1.1159 1.1358 1.1365 3.4635 3.4651 4.5995 4.6072 5.5273 5.5332 5.5692 5.5695 k = 0.5179-0.2577 0.4082 ( 10286 PWs) bands (ev): -19.9747 -19.9747 -15.8105 -15.8094 -15.5695 -15.5680 -15.5591 -15.5588 -15.4885 -15.4884 -10.6060 -10.6060 -5.4480 -5.4427 -4.7055 -4.7012 -4.6533 -4.6532 -4.3386 -4.3283 -3.0052 -2.9945 -2.9839 -2.9743 -0.3272 -0.3267 -0.1873 -0.1848 0.1385 0.1448 0.2085 0.2086 0.2369 0.2374 0.8117 0.8128 1.1226 1.1248 1.1339 1.1343 3.4631 3.4642 4.5954 4.6005 5.5304 5.5342 5.5713 5.5715 k = 0.5089-0.2732 0.4082 ( 10300 PWs) bands (ev): -19.9747 -19.9747 -15.8102 -15.8096 -15.5661 -15.5654 -15.5576 -15.5576 -15.4929 -15.4929 -10.6058 -10.6058 -5.4469 -5.4443 -4.7040 -4.7018 -4.6528 -4.6528 -4.3364 -4.3312 -2.9985 -2.9919 -2.9861 -2.9826 -0.3242 -0.3240 -0.1886 -0.1874 0.1389 0.1421 0.2070 0.2070 0.2360 0.2362 0.8120 0.8125 1.1283 1.1295 1.1332 1.1334 3.4629 3.4635 4.5934 4.5960 5.5326 5.5345 5.5726 5.5727 k = 0.5000-0.2887 0.4082 ( 10326 PWs) bands (ev): -19.9747 -19.9747 -15.8099 -15.8099 -15.5649 -15.5649 -15.5568 -15.5568 -15.4945 -15.4945 -10.6058 -10.6058 -5.4457 -5.4457 -4.7028 -4.7028 -4.6527 -4.6527 -4.3339 -4.3339 -2.9919 -2.9919 -2.9878 -2.9878 -0.3232 -0.3232 -0.1887 -0.1887 0.1401 0.1401 0.2065 0.2065 0.2357 0.2357 0.8123 0.8123 1.1300 1.1300 1.1337 1.1337 3.4630 3.4630 4.5936 4.5936 5.5340 5.5340 5.5731 5.5731 Writing output data file CsClO4.save init_run : 1.38s CPU 0.81s WALL ( 1 calls) electrons : 252.78s CPU 174.63s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.11s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 252.77s CPU 174.62s 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 : 0.64s CPU 0.34s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.58s CPU 0.64s WALL ( 267 calls) cegterg : 215.01s CPU 151.54s WALL ( 267 calls) Called by sum_band: Called by *egterg: h_psi : 162.80s CPU 105.56s WALL ( 3730 calls) s_psi : 8.56s CPU 5.72s WALL ( 3730 calls) g_psi : 0.64s CPU 0.45s WALL ( 3196 calls) cdiaghg : 35.26s CPU 27.96s WALL ( 3463 calls) cegterg:over : 12.88s CPU 9.67s WALL ( 3196 calls) cegterg:upda : 10.35s CPU 7.90s WALL ( 3196 calls) cegterg:last : 6.42s CPU 5.71s WALL ( 1068 calls) cdiaghg:chol : 2.01s CPU 1.68s WALL ( 3463 calls) cdiaghg:inve : 1.26s CPU 1.02s WALL ( 3463 calls) cdiaghg:para : 2.11s CPU 1.65s WALL ( 6926 calls) Called by h_psi: h_psi:vloc : 135.98s CPU 87.38s WALL ( 3730 calls) h_psi:vnl : 26.33s CPU 17.82s WALL ( 3730 calls) add_vuspsi : 15.31s CPU 10.14s WALL ( 3730 calls) General routines calbec : 10.98s CPU 7.66s WALL ( 3730 calls) fft : 0.02s CPU 0.01s WALL ( 19 calls) ffts : 0.01s CPU 0.00s WALL ( 4 calls) fftw : 124.75s CPU 79.48s WALL ( 581764 calls) interpolate : 0.01s CPU 0.00s WALL ( 4 calls) davcio : 0.39s CPU 1.62s WALL ( 534 calls) Parallel routines fft_scatter : 62.86s CPU 43.83s WALL ( 581787 calls) PWSCF : 4m36.22s CPU 3m29.69s WALL This run was terminated on: 15:45:47 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=