Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:27:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./CsH.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 44 44 12 1173 1173 176 Max 46 46 13 1175 1175 180 Sum 1615 1615 451 42255 42255 6375 bravais-lattice index = 14 lattice parameter (alat) = 8.5199 a.u. unit-cell volume = 437.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.519854 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 H 1.00 1.00790 H( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 332 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 2) = ( 0.0100000 -0.0057735 0.0081650), wk = 0.0030120 k( 3) = ( 0.0200000 -0.0115470 0.0163299), wk = 0.0030120 k( 4) = ( 0.0300000 -0.0173205 0.0244949), wk = 0.0030120 k( 5) = ( 0.0400000 -0.0230940 0.0326599), wk = 0.0030120 k( 6) = ( 0.0500000 -0.0288675 0.0408248), wk = 0.0030120 k( 7) = ( 0.0600000 -0.0346410 0.0489898), wk = 0.0030120 k( 8) = ( 0.0700000 -0.0404145 0.0571548), wk = 0.0030120 k( 9) = ( 0.0800000 -0.0461880 0.0653197), wk = 0.0030120 k( 10) = ( 0.0900000 -0.0519615 0.0734847), wk = 0.0030120 k( 11) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0030120 k( 12) = ( 0.1100000 -0.0635085 0.0898146), wk = 0.0030120 k( 13) = ( 0.1200000 -0.0692820 0.0979796), wk = 0.0030120 k( 14) = ( 0.1300000 -0.0750555 0.1061446), wk = 0.0030120 k( 15) = ( 0.1400000 -0.0808290 0.1143095), wk = 0.0030120 k( 16) = ( 0.1500000 -0.0866025 0.1224745), wk = 0.0030120 k( 17) = ( 0.1600000 -0.0923760 0.1306395), wk = 0.0030120 k( 18) = ( 0.1700000 -0.0981495 0.1388044), wk = 0.0030120 k( 19) = ( 0.1800000 -0.1039230 0.1469694), wk = 0.0030120 k( 20) = ( 0.1900000 -0.1096966 0.1551344), wk = 0.0030120 k( 21) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0030120 k( 22) = ( 0.2100000 -0.1212436 0.1714643), wk = 0.0030120 k( 23) = ( 0.2200000 -0.1270171 0.1796292), wk = 0.0030120 k( 24) = ( 0.2300000 -0.1327906 0.1877942), wk = 0.0030120 k( 25) = ( 0.2400000 -0.1385641 0.1959592), wk = 0.0030120 k( 26) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0030120 k( 27) = ( 0.2600000 -0.1501111 0.2122891), wk = 0.0030120 k( 28) = ( 0.2700000 -0.1558846 0.2204541), wk = 0.0030120 k( 29) = ( 0.2800000 -0.1616581 0.2286190), wk = 0.0030120 k( 30) = ( 0.2900000 -0.1674316 0.2367840), wk = 0.0030120 k( 31) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0030120 k( 32) = ( 0.3100000 -0.1789786 0.2531139), wk = 0.0030120 k( 33) = ( 0.3200000 -0.1847521 0.2612789), wk = 0.0030120 k( 34) = ( 0.3300000 -0.1905256 0.2694439), wk = 0.0030120 k( 35) = ( 0.3400000 -0.1962991 0.2776088), wk = 0.0030120 k( 36) = ( 0.3500000 -0.2020726 0.2857738), wk = 0.0030120 k( 37) = ( 0.3600000 -0.2078461 0.2939388), wk = 0.0030120 k( 38) = ( 0.3700000 -0.2136196 0.3021037), wk = 0.0030120 k( 39) = ( 0.3800000 -0.2193931 0.3102687), wk = 0.0030120 k( 40) = ( 0.3900000 -0.2251666 0.3184337), wk = 0.0030120 k( 41) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0030120 k( 42) = ( 0.4100000 -0.2367136 0.3347636), wk = 0.0030120 k( 43) = ( 0.4200000 -0.2424871 0.3429286), wk = 0.0030120 k( 44) = ( 0.4300000 -0.2482606 0.3510935), wk = 0.0030120 k( 45) = ( 0.4400000 -0.2540341 0.3592585), wk = 0.0030120 k( 46) = ( 0.4500000 -0.2598076 0.3674235), wk = 0.0030120 k( 47) = ( 0.4600000 -0.2655811 0.3755884), wk = 0.0030120 k( 48) = ( 0.4700000 -0.2713546 0.3837534), wk = 0.0030120 k( 49) = ( 0.4800000 -0.2771281 0.3919184), wk = 0.0030120 k( 50) = ( 0.4900000 -0.2829016 0.4000833), wk = 0.0030120 k( 51) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030120 k( 52) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030120 k( 53) = ( 0.5000000 -0.2771281 0.4164133), wk = 0.0030120 k( 54) = ( 0.5000000 -0.2655811 0.4245782), wk = 0.0030120 k( 55) = ( 0.5000000 -0.2540341 0.4327432), wk = 0.0030120 k( 56) = ( 0.5000000 -0.2424871 0.4409082), wk = 0.0030120 k( 57) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0030120 k( 58) = ( 0.5000000 -0.2193931 0.4572381), wk = 0.0030120 k( 59) = ( 0.5000000 -0.2078461 0.4654031), wk = 0.0030120 k( 60) = ( 0.5000000 -0.1962991 0.4735680), wk = 0.0030120 k( 61) = ( 0.5000000 -0.1847521 0.4817330), wk = 0.0030120 k( 62) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0030120 k( 63) = ( 0.5000000 -0.1616581 0.4980629), wk = 0.0030120 k( 64) = ( 0.5000000 -0.1501111 0.5062279), wk = 0.0030120 k( 65) = ( 0.5000000 -0.1385641 0.5143928), wk = 0.0030120 k( 66) = ( 0.5000000 -0.1270171 0.5225578), wk = 0.0030120 k( 67) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0030120 k( 68) = ( 0.5000000 -0.1039230 0.5388877), wk = 0.0030120 k( 69) = ( 0.5000000 -0.0923760 0.5470527), wk = 0.0030120 k( 70) = ( 0.5000000 -0.0808290 0.5552177), wk = 0.0030120 k( 71) = ( 0.5000000 -0.0692820 0.5633826), wk = 0.0030120 k( 72) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0030120 k( 73) = ( 0.5000000 -0.0461880 0.5797126), wk = 0.0030120 k( 74) = ( 0.5000000 -0.0346410 0.5878775), wk = 0.0030120 k( 75) = ( 0.5000000 -0.0230940 0.5960425), wk = 0.0030120 k( 76) = ( 0.5000000 -0.0115470 0.6042075), wk = 0.0030120 k( 77) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030120 k( 78) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030120 k( 79) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0030120 k( 80) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0030120 k( 81) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0030120 k( 82) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0030120 k( 83) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0030120 k( 84) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0030120 k( 85) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0030120 k( 86) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0030120 k( 87) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0030120 k( 88) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0030120 k( 89) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0030120 k( 90) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0030120 k( 91) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0030120 k( 92) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0030120 k( 93) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0030120 k( 94) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0030120 k( 95) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0030120 k( 96) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030120 k( 97) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030120 k( 98) = ( 0.3679245 0.2124213 0.6008182), wk = 0.0030120 k( 99) = ( 0.3608491 0.2083363 0.5892640), wk = 0.0030120 k( 100) = ( 0.3537736 0.2042513 0.5777098), wk = 0.0030120 k( 101) = ( 0.3466981 0.2001662 0.5661557), wk = 0.0030120 k( 102) = ( 0.3396226 0.1960812 0.5546014), wk = 0.0030120 k( 103) = ( 0.3325472 0.1919962 0.5430473), wk = 0.0030120 k( 104) = ( 0.3254717 0.1879112 0.5314931), wk = 0.0030120 k( 105) = ( 0.3183962 0.1838261 0.5199389), wk = 0.0030120 k( 106) = ( 0.3113207 0.1797411 0.5083847), wk = 0.0030120 k( 107) = ( 0.3042453 0.1756561 0.4968305), wk = 0.0030120 k( 108) = ( 0.2971698 0.1715711 0.4852763), wk = 0.0030120 k( 109) = ( 0.2900943 0.1674860 0.4737221), wk = 0.0030120 k( 110) = ( 0.2830189 0.1634010 0.4621679), wk = 0.0030120 k( 111) = ( 0.2759434 0.1593160 0.4506137), wk = 0.0030120 k( 112) = ( 0.2688679 0.1552310 0.4390595), wk = 0.0030120 k( 113) = ( 0.2617925 0.1511459 0.4275053), wk = 0.0030120 k( 114) = ( 0.2547170 0.1470609 0.4159511), wk = 0.0030120 k( 115) = ( 0.2476415 0.1429759 0.4043969), wk = 0.0030120 k( 116) = ( 0.2405660 0.1388909 0.3928427), wk = 0.0030120 k( 117) = ( 0.2334906 0.1348058 0.3812885), wk = 0.0030120 k( 118) = ( 0.2264151 0.1307208 0.3697343), wk = 0.0030120 k( 119) = ( 0.2193396 0.1266358 0.3581801), wk = 0.0030120 k( 120) = ( 0.2122642 0.1225508 0.3466259), wk = 0.0030120 k( 121) = ( 0.2051887 0.1184657 0.3350717), wk = 0.0030120 k( 122) = ( 0.1981132 0.1143807 0.3235175), wk = 0.0030120 k( 123) = ( 0.1910377 0.1102957 0.3119633), wk = 0.0030120 k( 124) = ( 0.1839623 0.1062107 0.3004091), wk = 0.0030120 k( 125) = ( 0.1768868 0.1021256 0.2888549), wk = 0.0030120 k( 126) = ( 0.1698113 0.0980406 0.2773007), wk = 0.0030120 k( 127) = ( 0.1627358 0.0939556 0.2657465), wk = 0.0030120 k( 128) = ( 0.1556604 0.0898706 0.2541923), wk = 0.0030120 k( 129) = ( 0.1485849 0.0857855 0.2426381), wk = 0.0030120 k( 130) = ( 0.1415094 0.0817005 0.2310839), wk = 0.0030120 k( 131) = ( 0.1344340 0.0776155 0.2195297), wk = 0.0030120 k( 132) = ( 0.1273585 0.0735305 0.2079755), wk = 0.0030120 k( 133) = ( 0.1202830 0.0694454 0.1964213), wk = 0.0030120 k( 134) = ( 0.1132076 0.0653604 0.1848671), wk = 0.0030120 k( 135) = ( 0.1061321 0.0612754 0.1733129), wk = 0.0030120 k( 136) = ( 0.0990566 0.0571904 0.1617588), wk = 0.0030120 k( 137) = ( 0.0919811 0.0531053 0.1502046), wk = 0.0030120 k( 138) = ( 0.0849057 0.0490203 0.1386504), wk = 0.0030120 k( 139) = ( 0.0778302 0.0449353 0.1270962), wk = 0.0030120 k( 140) = ( 0.0707547 0.0408503 0.1155420), wk = 0.0030120 k( 141) = ( 0.0636793 0.0367652 0.1039878), wk = 0.0030120 k( 142) = ( 0.0566038 0.0326802 0.0924336), wk = 0.0030120 k( 143) = ( 0.0495283 0.0285952 0.0808794), wk = 0.0030120 k( 144) = ( 0.0424528 0.0245102 0.0693252), wk = 0.0030120 k( 145) = ( 0.0353774 0.0204251 0.0577710), wk = 0.0030120 k( 146) = ( 0.0283019 0.0163401 0.0462168), wk = 0.0030120 k( 147) = ( 0.0212264 0.0122551 0.0346626), wk = 0.0030120 k( 148) = ( 0.0141509 0.0081700 0.0231084), wk = 0.0030120 k( 149) = ( 0.0070755 0.0040850 0.0115542), wk = 0.0030120 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 152) = ( 0.0116279 0.0067134 0.0047471), wk = 0.0030120 k( 153) = ( 0.0232558 0.0134267 0.0094941), wk = 0.0030120 k( 154) = ( 0.0348837 0.0201401 0.0142412), wk = 0.0030120 k( 155) = ( 0.0465116 0.0268535 0.0189883), wk = 0.0030120 k( 156) = ( 0.0581395 0.0335669 0.0237354), wk = 0.0030120 k( 157) = ( 0.0697674 0.0402803 0.0284824), wk = 0.0030120 k( 158) = ( 0.0813954 0.0469936 0.0332295), wk = 0.0030120 k( 159) = ( 0.0930233 0.0537070 0.0379766), wk = 0.0030120 k( 160) = ( 0.1046512 0.0604204 0.0427237), wk = 0.0030120 k( 161) = ( 0.1162791 0.0671338 0.0474707), wk = 0.0030120 k( 162) = ( 0.1279070 0.0738471 0.0522178), wk = 0.0030120 k( 163) = ( 0.1395349 0.0805605 0.0569649), wk = 0.0030120 k( 164) = ( 0.1511628 0.0872739 0.0617120), wk = 0.0030120 k( 165) = ( 0.1627907 0.0939873 0.0664590), wk = 0.0030120 k( 166) = ( 0.1744186 0.1007006 0.0712061), wk = 0.0030120 k( 167) = ( 0.1860465 0.1074140 0.0759532), wk = 0.0030120 k( 168) = ( 0.1976744 0.1141274 0.0807002), wk = 0.0030120 k( 169) = ( 0.2093023 0.1208408 0.0854473), wk = 0.0030120 k( 170) = ( 0.2209302 0.1275541 0.0901944), wk = 0.0030120 k( 171) = ( 0.2325581 0.1342675 0.0949415), wk = 0.0030120 k( 172) = ( 0.2441860 0.1409809 0.0996885), wk = 0.0030120 k( 173) = ( 0.2558140 0.1476943 0.1044356), wk = 0.0030120 k( 174) = ( 0.2674419 0.1544076 0.1091827), wk = 0.0030120 k( 175) = ( 0.2790698 0.1611210 0.1139298), wk = 0.0030120 k( 176) = ( 0.2906977 0.1678344 0.1186768), wk = 0.0030120 k( 177) = ( 0.3023256 0.1745478 0.1234239), wk = 0.0030120 k( 178) = ( 0.3139535 0.1812611 0.1281710), wk = 0.0030120 k( 179) = ( 0.3255814 0.1879745 0.1329180), wk = 0.0030120 k( 180) = ( 0.3372093 0.1946879 0.1376651), wk = 0.0030120 k( 181) = ( 0.3488372 0.2014013 0.1424122), wk = 0.0030120 k( 182) = ( 0.3604651 0.2081146 0.1471593), wk = 0.0030120 k( 183) = ( 0.3720930 0.2148280 0.1519063), wk = 0.0030120 k( 184) = ( 0.3837209 0.2215414 0.1566534), wk = 0.0030120 k( 185) = ( 0.3953488 0.2282548 0.1614005), wk = 0.0030120 k( 186) = ( 0.4069767 0.2349681 0.1661476), wk = 0.0030120 k( 187) = ( 0.4186047 0.2416815 0.1708946), wk = 0.0030120 k( 188) = ( 0.4302326 0.2483949 0.1756417), wk = 0.0030120 k( 189) = ( 0.4418605 0.2551083 0.1803888), wk = 0.0030120 k( 190) = ( 0.4534884 0.2618216 0.1851359), wk = 0.0030120 k( 191) = ( 0.4651163 0.2685350 0.1898829), wk = 0.0030120 k( 192) = ( 0.4767442 0.2752484 0.1946300), wk = 0.0030120 k( 193) = ( 0.4883721 0.2819618 0.1993771), wk = 0.0030120 k( 194) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030120 k( 195) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030120 k( 196) = ( 0.5040323 0.2770350 0.2107088), wk = 0.0030120 k( 197) = ( 0.5080645 0.2653949 0.2172934), wk = 0.0030120 k( 198) = ( 0.5120968 0.2537548 0.2238781), wk = 0.0030120 k( 199) = ( 0.5161290 0.2421146 0.2304627), wk = 0.0030120 k( 200) = ( 0.5201613 0.2304745 0.2370474), wk = 0.0030120 k( 201) = ( 0.5241936 0.2188344 0.2436320), wk = 0.0030120 k( 202) = ( 0.5282258 0.2071943 0.2502167), wk = 0.0030120 k( 203) = ( 0.5322581 0.1955541 0.2568013), wk = 0.0030120 k( 204) = ( 0.5362903 0.1839140 0.2633860), wk = 0.0030120 k( 205) = ( 0.5403226 0.1722739 0.2699706), wk = 0.0030120 k( 206) = ( 0.5443548 0.1606337 0.2765553), wk = 0.0030120 k( 207) = ( 0.5483871 0.1489936 0.2831399), wk = 0.0030120 k( 208) = ( 0.5524193 0.1373535 0.2897246), wk = 0.0030120 k( 209) = ( 0.5564516 0.1257134 0.2963092), wk = 0.0030120 k( 210) = ( 0.5604839 0.1140732 0.3028939), wk = 0.0030120 k( 211) = ( 0.5645161 0.1024331 0.3094785), wk = 0.0030120 k( 212) = ( 0.5685484 0.0907930 0.3160632), wk = 0.0030120 k( 213) = ( 0.5725807 0.0791529 0.3226478), wk = 0.0030120 k( 214) = ( 0.5766129 0.0675127 0.3292325), wk = 0.0030120 k( 215) = ( 0.5806452 0.0558726 0.3358171), wk = 0.0030120 k( 216) = ( 0.5846774 0.0442325 0.3424018), wk = 0.0030120 k( 217) = ( 0.5887097 0.0325924 0.3489864), wk = 0.0030120 k( 218) = ( 0.5927419 0.0209522 0.3555711), wk = 0.0030120 k( 219) = ( 0.5967742 0.0093121 0.3621557), wk = 0.0030120 k( 220) = ( 0.6008064 -0.0023280 0.3687404), wk = 0.0030120 k( 221) = ( 0.6048387 -0.0139682 0.3753250), wk = 0.0030120 k( 222) = ( 0.6088710 -0.0256083 0.3819097), wk = 0.0030120 k( 223) = ( 0.6129032 -0.0372484 0.3884943), wk = 0.0030120 k( 224) = ( 0.6169355 -0.0488885 0.3950790), wk = 0.0030120 k( 225) = ( 0.6209677 -0.0605287 0.4016636), wk = 0.0030120 k( 226) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030120 k( 227) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030120 k( 228) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0030120 k( 229) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0030120 k( 230) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0030120 k( 231) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0030120 k( 232) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0030120 k( 233) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0030120 k( 234) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0030120 k( 235) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0030120 k( 236) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0030120 k( 237) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0030120 k( 238) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0030120 k( 239) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0030120 k( 240) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0030120 k( 241) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0030120 k( 242) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0030120 k( 243) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0030120 k( 244) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0030120 k( 245) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030120 k( 246) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030120 k( 247) = ( 0.5000000 0.0082479 0.6007082), wk = 0.0030120 k( 248) = ( 0.5000000 0.0164957 0.5890440), wk = 0.0030120 k( 249) = ( 0.5000000 0.0247436 0.5773797), wk = 0.0030120 k( 250) = ( 0.5000000 0.0329914 0.5657155), wk = 0.0030120 k( 251) = ( 0.5000000 0.0412393 0.5540512), wk = 0.0030120 k( 252) = ( 0.5000000 0.0494872 0.5423870), wk = 0.0030120 k( 253) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0030120 k( 254) = ( 0.5000000 0.0659829 0.5190585), wk = 0.0030120 k( 255) = ( 0.5000000 0.0742307 0.5073943), wk = 0.0030120 k( 256) = ( 0.5000000 0.0824786 0.4957301), wk = 0.0030120 k( 257) = ( 0.5000000 0.0907265 0.4840658), wk = 0.0030120 k( 258) = ( 0.5000000 0.0989743 0.4724016), wk = 0.0030120 k( 259) = ( 0.5000000 0.1072222 0.4607374), wk = 0.0030120 k( 260) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0030120 k( 261) = ( 0.5000000 0.1237179 0.4374089), wk = 0.0030120 k( 262) = ( 0.5000000 0.1319658 0.4257447), wk = 0.0030120 k( 263) = ( 0.5000000 0.1402136 0.4140804), wk = 0.0030120 k( 264) = ( 0.5000000 0.1484615 0.4024162), wk = 0.0030120 k( 265) = ( 0.5000000 0.1567094 0.3907519), wk = 0.0030120 k( 266) = ( 0.5000000 0.1649572 0.3790877), wk = 0.0030120 k( 267) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0030120 k( 268) = ( 0.5000000 0.1814529 0.3557592), wk = 0.0030120 k( 269) = ( 0.5000000 0.1897008 0.3440950), wk = 0.0030120 k( 270) = ( 0.5000000 0.1979487 0.3324308), wk = 0.0030120 k( 271) = ( 0.5000000 0.2061965 0.3207665), wk = 0.0030120 k( 272) = ( 0.5000000 0.2144444 0.3091023), wk = 0.0030120 k( 273) = ( 0.5000000 0.2226922 0.2974380), wk = 0.0030120 k( 274) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0030120 k( 275) = ( 0.5000000 0.2391880 0.2741096), wk = 0.0030120 k( 276) = ( 0.5000000 0.2474358 0.2624453), wk = 0.0030120 k( 277) = ( 0.5000000 0.2556837 0.2507811), wk = 0.0030120 k( 278) = ( 0.5000000 0.2639316 0.2391169), wk = 0.0030120 k( 279) = ( 0.5000000 0.2721794 0.2274526), wk = 0.0030120 k( 280) = ( 0.5000000 0.2804273 0.2157884), wk = 0.0030120 k( 281) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030120 k( 282) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030120 k( 283) = ( 0.4959677 0.2863471 0.2172935), wk = 0.0030120 k( 284) = ( 0.4919355 0.2840191 0.2304627), wk = 0.0030120 k( 285) = ( 0.4879032 0.2816911 0.2436320), wk = 0.0030120 k( 286) = ( 0.4838710 0.2793630 0.2568013), wk = 0.0030120 k( 287) = ( 0.4798387 0.2770350 0.2699706), wk = 0.0030120 k( 288) = ( 0.4758064 0.2747070 0.2831399), wk = 0.0030120 k( 289) = ( 0.4717742 0.2723790 0.2963092), wk = 0.0030120 k( 290) = ( 0.4677419 0.2700509 0.3094785), wk = 0.0030120 k( 291) = ( 0.4637097 0.2677229 0.3226478), wk = 0.0030120 k( 292) = ( 0.4596774 0.2653949 0.3358171), wk = 0.0030120 k( 293) = ( 0.4556452 0.2630669 0.3489864), wk = 0.0030120 k( 294) = ( 0.4516129 0.2607388 0.3621557), wk = 0.0030120 k( 295) = ( 0.4475807 0.2584108 0.3753250), wk = 0.0030120 k( 296) = ( 0.4435484 0.2560828 0.3884943), wk = 0.0030120 k( 297) = ( 0.4395161 0.2537548 0.4016636), wk = 0.0030120 k( 298) = ( 0.4354839 0.2514267 0.4148329), wk = 0.0030120 k( 299) = ( 0.4314516 0.2490987 0.4280022), wk = 0.0030120 k( 300) = ( 0.4274193 0.2467707 0.4411715), wk = 0.0030120 k( 301) = ( 0.4233871 0.2444427 0.4543408), wk = 0.0030120 k( 302) = ( 0.4193548 0.2421146 0.4675101), wk = 0.0030120 k( 303) = ( 0.4153226 0.2397866 0.4806794), wk = 0.0030120 k( 304) = ( 0.4112903 0.2374586 0.4938487), wk = 0.0030120 k( 305) = ( 0.4072581 0.2351306 0.5070180), wk = 0.0030120 k( 306) = ( 0.4032258 0.2328025 0.5201873), wk = 0.0030120 k( 307) = ( 0.3991936 0.2304745 0.5333566), wk = 0.0030120 k( 308) = ( 0.3951613 0.2281465 0.5465259), wk = 0.0030120 k( 309) = ( 0.3911290 0.2258185 0.5596952), wk = 0.0030120 k( 310) = ( 0.3870968 0.2234904 0.5728645), wk = 0.0030120 k( 311) = ( 0.3830645 0.2211624 0.5860338), wk = 0.0030120 k( 312) = ( 0.3790323 0.2188344 0.5992031), wk = 0.0030120 k( 313) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030120 k( 314) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030120 k( 315) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0030120 k( 316) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0030120 k( 317) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0030120 k( 318) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0030120 k( 319) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0030120 k( 320) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0030120 k( 321) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0030120 k( 322) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0030120 k( 323) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0030120 k( 324) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0030120 k( 325) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0030120 k( 326) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0030120 k( 327) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0030120 k( 328) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0030120 k( 329) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0030120 k( 330) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0030120 k( 331) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0030120 k( 332) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030120 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 2) = ( 0.0100000 -0.0000000 0.0100000), wk = 0.0030120 k( 3) = ( 0.0200000 -0.0000000 0.0200000), wk = 0.0030120 k( 4) = ( 0.0300000 -0.0000000 0.0300000), wk = 0.0030120 k( 5) = ( 0.0400000 -0.0000000 0.0400000), wk = 0.0030120 k( 6) = ( 0.0500000 -0.0000000 0.0500000), wk = 0.0030120 k( 7) = ( 0.0600000 -0.0000000 0.0600000), wk = 0.0030120 k( 8) = ( 0.0700000 -0.0000000 0.0700000), wk = 0.0030120 k( 9) = ( 0.0800000 -0.0000000 0.0800000), wk = 0.0030120 k( 10) = ( 0.0900000 -0.0000000 0.0900000), wk = 0.0030120 k( 11) = ( 0.1000000 -0.0000000 0.1000000), wk = 0.0030120 k( 12) = ( 0.1100000 -0.0000000 0.1100000), wk = 0.0030120 k( 13) = ( 0.1200000 -0.0000000 0.1200000), wk = 0.0030120 k( 14) = ( 0.1300000 -0.0000000 0.1300000), wk = 0.0030120 k( 15) = ( 0.1400000 -0.0000000 0.1400000), wk = 0.0030120 k( 16) = ( 0.1500000 -0.0000000 0.1500000), wk = 0.0030120 k( 17) = ( 0.1600000 -0.0000000 0.1600000), wk = 0.0030120 k( 18) = ( 0.1700000 -0.0000000 0.1700000), wk = 0.0030120 k( 19) = ( 0.1800000 -0.0000000 0.1800000), wk = 0.0030120 k( 20) = ( 0.1900000 -0.0000000 0.1900000), wk = 0.0030120 k( 21) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0030120 k( 22) = ( 0.2100000 -0.0000000 0.2100000), wk = 0.0030120 k( 23) = ( 0.2200000 -0.0000000 0.2200000), wk = 0.0030120 k( 24) = ( 0.2300000 -0.0000000 0.2300000), wk = 0.0030120 k( 25) = ( 0.2400000 -0.0000000 0.2400000), wk = 0.0030120 k( 26) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0030120 k( 27) = ( 0.2600000 -0.0000000 0.2600000), wk = 0.0030120 k( 28) = ( 0.2700000 0.0000000 0.2700000), wk = 0.0030120 k( 29) = ( 0.2800000 -0.0000000 0.2800000), wk = 0.0030120 k( 30) = ( 0.2900000 0.0000000 0.2900000), wk = 0.0030120 k( 31) = ( 0.3000000 -0.0000000 0.3000000), wk = 0.0030120 k( 32) = ( 0.3100000 0.0000000 0.3100000), wk = 0.0030120 k( 33) = ( 0.3200000 -0.0000000 0.3200000), wk = 0.0030120 k( 34) = ( 0.3300000 -0.0000000 0.3300000), wk = 0.0030120 k( 35) = ( 0.3400000 -0.0000000 0.3400000), wk = 0.0030120 k( 36) = ( 0.3500000 -0.0000000 0.3500000), wk = 0.0030120 k( 37) = ( 0.3600000 -0.0000000 0.3600000), wk = 0.0030120 k( 38) = ( 0.3700000 -0.0000000 0.3700000), wk = 0.0030120 k( 39) = ( 0.3800000 -0.0000000 0.3800000), wk = 0.0030120 k( 40) = ( 0.3900000 -0.0000000 0.3900000), wk = 0.0030120 k( 41) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0030120 k( 42) = ( 0.4100000 -0.0000000 0.4100000), wk = 0.0030120 k( 43) = ( 0.4200000 -0.0000000 0.4200000), wk = 0.0030120 k( 44) = ( 0.4300000 -0.0000000 0.4300000), wk = 0.0030120 k( 45) = ( 0.4400000 -0.0000000 0.4400000), wk = 0.0030120 k( 46) = ( 0.4500000 -0.0000000 0.4500000), wk = 0.0030120 k( 47) = ( 0.4600000 -0.0000000 0.4600000), wk = 0.0030120 k( 48) = ( 0.4700000 -0.0000000 0.4700000), wk = 0.0030120 k( 49) = ( 0.4800000 -0.0000000 0.4800000), wk = 0.0030120 k( 50) = ( 0.4900000 -0.0000000 0.4900000), wk = 0.0030120 k( 51) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030120 k( 52) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030120 k( 53) = ( 0.5000000 0.0100000 0.5100000), wk = 0.0030120 k( 54) = ( 0.5000000 0.0200000 0.5200000), wk = 0.0030120 k( 55) = ( 0.5000000 0.0300000 0.5300000), wk = 0.0030120 k( 56) = ( 0.5000000 0.0400000 0.5400000), wk = 0.0030120 k( 57) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0030120 k( 58) = ( 0.5000000 0.0600000 0.5600000), wk = 0.0030120 k( 59) = ( 0.5000000 0.0700000 0.5700000), wk = 0.0030120 k( 60) = ( 0.5000000 0.0800000 0.5800000), wk = 0.0030120 k( 61) = ( 0.5000000 0.0900000 0.5900000), wk = 0.0030120 k( 62) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0030120 k( 63) = ( 0.5000000 0.1100000 0.6100000), wk = 0.0030120 k( 64) = ( 0.5000000 0.1200000 0.6200000), wk = 0.0030120 k( 65) = ( 0.5000000 0.1300000 0.6300000), wk = 0.0030120 k( 66) = ( 0.5000000 0.1400000 0.6400000), wk = 0.0030120 k( 67) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0030120 k( 68) = ( 0.5000000 0.1600000 0.6600000), wk = 0.0030120 k( 69) = ( 0.5000000 0.1700000 0.6700000), wk = 0.0030120 k( 70) = ( 0.5000000 0.1800000 0.6800000), wk = 0.0030120 k( 71) = ( 0.5000000 0.1900000 0.6900000), wk = 0.0030120 k( 72) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0030120 k( 73) = ( 0.5000000 0.2100000 0.7100000), wk = 0.0030120 k( 74) = ( 0.5000000 0.2200000 0.7200000), wk = 0.0030120 k( 75) = ( 0.5000000 0.2300000 0.7300000), wk = 0.0030120 k( 76) = ( 0.5000000 0.2400000 0.7400000), wk = 0.0030120 k( 77) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030120 k( 78) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030120 k( 79) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0030120 k( 80) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0030120 k( 81) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0030120 k( 82) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0030120 k( 83) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0030120 k( 84) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0030120 k( 85) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0030120 k( 86) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0030120 k( 87) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0030120 k( 88) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0030120 k( 89) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0030120 k( 90) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0030120 k( 91) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0030120 k( 92) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0030120 k( 93) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0030120 k( 94) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0030120 k( 95) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0030120 k( 96) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030120 k( 97) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030120 k( 98) = ( 0.3679245 0.3679245 0.7358491), wk = 0.0030120 k( 99) = ( 0.3608491 0.3608491 0.7216981), wk = 0.0030120 k( 100) = ( 0.3537736 0.3537736 0.7075472), wk = 0.0030120 k( 101) = ( 0.3466981 0.3466981 0.6933962), wk = 0.0030120 k( 102) = ( 0.3396226 0.3396226 0.6792453), wk = 0.0030120 k( 103) = ( 0.3325472 0.3325472 0.6650943), wk = 0.0030120 k( 104) = ( 0.3254717 0.3254717 0.6509434), wk = 0.0030120 k( 105) = ( 0.3183962 0.3183962 0.6367924), wk = 0.0030120 k( 106) = ( 0.3113207 0.3113208 0.6226415), wk = 0.0030120 k( 107) = ( 0.3042453 0.3042453 0.6084906), wk = 0.0030120 k( 108) = ( 0.2971698 0.2971698 0.5943396), wk = 0.0030120 k( 109) = ( 0.2900943 0.2900943 0.5801887), wk = 0.0030120 k( 110) = ( 0.2830189 0.2830189 0.5660377), wk = 0.0030120 k( 111) = ( 0.2759434 0.2759434 0.5518868), wk = 0.0030120 k( 112) = ( 0.2688679 0.2688679 0.5377359), wk = 0.0030120 k( 113) = ( 0.2617925 0.2617925 0.5235849), wk = 0.0030120 k( 114) = ( 0.2547170 0.2547170 0.5094340), wk = 0.0030120 k( 115) = ( 0.2476415 0.2476415 0.4952830), wk = 0.0030120 k( 116) = ( 0.2405660 0.2405660 0.4811321), wk = 0.0030120 k( 117) = ( 0.2334906 0.2334906 0.4669811), wk = 0.0030120 k( 118) = ( 0.2264151 0.2264151 0.4528302), wk = 0.0030120 k( 119) = ( 0.2193396 0.2193396 0.4386793), wk = 0.0030120 k( 120) = ( 0.2122642 0.2122642 0.4245283), wk = 0.0030120 k( 121) = ( 0.2051887 0.2051887 0.4103774), wk = 0.0030120 k( 122) = ( 0.1981132 0.1981132 0.3962264), wk = 0.0030120 k( 123) = ( 0.1910377 0.1910377 0.3820755), wk = 0.0030120 k( 124) = ( 0.1839623 0.1839623 0.3679245), wk = 0.0030120 k( 125) = ( 0.1768868 0.1768868 0.3537736), wk = 0.0030120 k( 126) = ( 0.1698113 0.1698113 0.3396226), wk = 0.0030120 k( 127) = ( 0.1627358 0.1627358 0.3254717), wk = 0.0030120 k( 128) = ( 0.1556604 0.1556604 0.3113207), wk = 0.0030120 k( 129) = ( 0.1485849 0.1485849 0.2971698), wk = 0.0030120 k( 130) = ( 0.1415094 0.1415094 0.2830189), wk = 0.0030120 k( 131) = ( 0.1344340 0.1344340 0.2688679), wk = 0.0030120 k( 132) = ( 0.1273585 0.1273585 0.2547170), wk = 0.0030120 k( 133) = ( 0.1202830 0.1202830 0.2405660), wk = 0.0030120 k( 134) = ( 0.1132076 0.1132076 0.2264151), wk = 0.0030120 k( 135) = ( 0.1061321 0.1061321 0.2122642), wk = 0.0030120 k( 136) = ( 0.0990566 0.0990566 0.1981132), wk = 0.0030120 k( 137) = ( 0.0919811 0.0919811 0.1839623), wk = 0.0030120 k( 138) = ( 0.0849057 0.0849057 0.1698113), wk = 0.0030120 k( 139) = ( 0.0778302 0.0778302 0.1556604), wk = 0.0030120 k( 140) = ( 0.0707547 0.0707547 0.1415094), wk = 0.0030120 k( 141) = ( 0.0636793 0.0636793 0.1273585), wk = 0.0030120 k( 142) = ( 0.0566038 0.0566038 0.1132076), wk = 0.0030120 k( 143) = ( 0.0495283 0.0495283 0.0990566), wk = 0.0030120 k( 144) = ( 0.0424528 0.0424528 0.0849057), wk = 0.0030120 k( 145) = ( 0.0353774 0.0353774 0.0707547), wk = 0.0030120 k( 146) = ( 0.0283019 0.0283019 0.0566038), wk = 0.0030120 k( 147) = ( 0.0212264 0.0212264 0.0424528), wk = 0.0030120 k( 148) = ( 0.0141509 0.0141509 0.0283019), wk = 0.0030120 k( 149) = ( 0.0070755 0.0070755 0.0141509), wk = 0.0030120 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 152) = ( 0.0116279 0.0116279 0.0116279), wk = 0.0030120 k( 153) = ( 0.0232558 0.0232558 0.0232558), wk = 0.0030120 k( 154) = ( 0.0348837 0.0348837 0.0348837), wk = 0.0030120 k( 155) = ( 0.0465116 0.0465116 0.0465116), wk = 0.0030120 k( 156) = ( 0.0581395 0.0581395 0.0581395), wk = 0.0030120 k( 157) = ( 0.0697674 0.0697674 0.0697674), wk = 0.0030120 k( 158) = ( 0.0813954 0.0813954 0.0813954), wk = 0.0030120 k( 159) = ( 0.0930233 0.0930233 0.0930233), wk = 0.0030120 k( 160) = ( 0.1046512 0.1046512 0.1046512), wk = 0.0030120 k( 161) = ( 0.1162791 0.1162791 0.1162791), wk = 0.0030120 k( 162) = ( 0.1279070 0.1279070 0.1279070), wk = 0.0030120 k( 163) = ( 0.1395349 0.1395349 0.1395349), wk = 0.0030120 k( 164) = ( 0.1511628 0.1511628 0.1511628), wk = 0.0030120 k( 165) = ( 0.1627907 0.1627907 0.1627907), wk = 0.0030120 k( 166) = ( 0.1744186 0.1744186 0.1744186), wk = 0.0030120 k( 167) = ( 0.1860465 0.1860465 0.1860465), wk = 0.0030120 k( 168) = ( 0.1976744 0.1976744 0.1976744), wk = 0.0030120 k( 169) = ( 0.2093023 0.2093023 0.2093023), wk = 0.0030120 k( 170) = ( 0.2209302 0.2209302 0.2209302), wk = 0.0030120 k( 171) = ( 0.2325581 0.2325581 0.2325581), wk = 0.0030120 k( 172) = ( 0.2441860 0.2441860 0.2441860), wk = 0.0030120 k( 173) = ( 0.2558140 0.2558140 0.2558140), wk = 0.0030120 k( 174) = ( 0.2674419 0.2674419 0.2674419), wk = 0.0030120 k( 175) = ( 0.2790698 0.2790698 0.2790698), wk = 0.0030120 k( 176) = ( 0.2906977 0.2906977 0.2906977), wk = 0.0030120 k( 177) = ( 0.3023256 0.3023256 0.3023256), wk = 0.0030120 k( 178) = ( 0.3139535 0.3139535 0.3139535), wk = 0.0030120 k( 179) = ( 0.3255814 0.3255814 0.3255814), wk = 0.0030120 k( 180) = ( 0.3372093 0.3372093 0.3372093), wk = 0.0030120 k( 181) = ( 0.3488372 0.3488372 0.3488372), wk = 0.0030120 k( 182) = ( 0.3604651 0.3604651 0.3604651), wk = 0.0030120 k( 183) = ( 0.3720930 0.3720930 0.3720930), wk = 0.0030120 k( 184) = ( 0.3837209 0.3837209 0.3837209), wk = 0.0030120 k( 185) = ( 0.3953488 0.3953488 0.3953488), wk = 0.0030120 k( 186) = ( 0.4069767 0.4069767 0.4069767), wk = 0.0030120 k( 187) = ( 0.4186047 0.4186047 0.4186047), wk = 0.0030120 k( 188) = ( 0.4302326 0.4302326 0.4302326), wk = 0.0030120 k( 189) = ( 0.4418605 0.4418605 0.4418605), wk = 0.0030120 k( 190) = ( 0.4534884 0.4534884 0.4534884), wk = 0.0030120 k( 191) = ( 0.4651163 0.4651163 0.4651163), wk = 0.0030120 k( 192) = ( 0.4767442 0.4767442 0.4767442), wk = 0.0030120 k( 193) = ( 0.4883721 0.4883721 0.4883721), wk = 0.0030120 k( 194) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030120 k( 195) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030120 k( 196) = ( 0.5040323 0.4919355 0.5040323), wk = 0.0030120 k( 197) = ( 0.5080645 0.4838710 0.5080645), wk = 0.0030120 k( 198) = ( 0.5120968 0.4758065 0.5120968), wk = 0.0030120 k( 199) = ( 0.5161290 0.4677419 0.5161290), wk = 0.0030120 k( 200) = ( 0.5201613 0.4596774 0.5201613), wk = 0.0030120 k( 201) = ( 0.5241936 0.4516129 0.5241936), wk = 0.0030120 k( 202) = ( 0.5282258 0.4435484 0.5282258), wk = 0.0030120 k( 203) = ( 0.5322581 0.4354839 0.5322581), wk = 0.0030120 k( 204) = ( 0.5362903 0.4274193 0.5362903), wk = 0.0030120 k( 205) = ( 0.5403226 0.4193548 0.5403226), wk = 0.0030120 k( 206) = ( 0.5443548 0.4112903 0.5443548), wk = 0.0030120 k( 207) = ( 0.5483871 0.4032258 0.5483871), wk = 0.0030120 k( 208) = ( 0.5524193 0.3951613 0.5524193), wk = 0.0030120 k( 209) = ( 0.5564516 0.3870968 0.5564516), wk = 0.0030120 k( 210) = ( 0.5604839 0.3790323 0.5604839), wk = 0.0030120 k( 211) = ( 0.5645161 0.3709677 0.5645161), wk = 0.0030120 k( 212) = ( 0.5685484 0.3629032 0.5685484), wk = 0.0030120 k( 213) = ( 0.5725807 0.3548387 0.5725807), wk = 0.0030120 k( 214) = ( 0.5766129 0.3467742 0.5766129), wk = 0.0030120 k( 215) = ( 0.5806452 0.3387097 0.5806452), wk = 0.0030120 k( 216) = ( 0.5846774 0.3306452 0.5846774), wk = 0.0030120 k( 217) = ( 0.5887097 0.3225807 0.5887097), wk = 0.0030120 k( 218) = ( 0.5927419 0.3145161 0.5927419), wk = 0.0030120 k( 219) = ( 0.5967742 0.3064516 0.5967742), wk = 0.0030120 k( 220) = ( 0.6008064 0.2983871 0.6008064), wk = 0.0030120 k( 221) = ( 0.6048387 0.2903226 0.6048387), wk = 0.0030120 k( 222) = ( 0.6088710 0.2822581 0.6088710), wk = 0.0030120 k( 223) = ( 0.6129032 0.2741936 0.6129032), wk = 0.0030120 k( 224) = ( 0.6169355 0.2661290 0.6169355), wk = 0.0030120 k( 225) = ( 0.6209677 0.2580645 0.6209677), wk = 0.0030120 k( 226) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030120 k( 227) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030120 k( 228) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0030120 k( 229) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0030120 k( 230) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0030120 k( 231) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0030120 k( 232) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0030120 k( 233) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0030120 k( 234) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0030120 k( 235) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0030120 k( 236) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0030120 k( 237) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0030120 k( 238) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0030120 k( 239) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0030120 k( 240) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0030120 k( 241) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0030120 k( 242) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0030120 k( 243) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0030120 k( 244) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0030120 k( 245) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030120 k( 246) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030120 k( 247) = ( 0.5000000 0.2571429 0.7428571), wk = 0.0030120 k( 248) = ( 0.5000000 0.2642857 0.7357143), wk = 0.0030120 k( 249) = ( 0.5000000 0.2714286 0.7285714), wk = 0.0030120 k( 250) = ( 0.5000000 0.2785714 0.7214286), wk = 0.0030120 k( 251) = ( 0.5000000 0.2857143 0.7142857), wk = 0.0030120 k( 252) = ( 0.5000000 0.2928571 0.7071429), wk = 0.0030120 k( 253) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0030120 k( 254) = ( 0.5000000 0.3071429 0.6928571), wk = 0.0030120 k( 255) = ( 0.5000000 0.3142857 0.6857143), wk = 0.0030120 k( 256) = ( 0.5000000 0.3214286 0.6785714), wk = 0.0030120 k( 257) = ( 0.5000000 0.3285714 0.6714286), wk = 0.0030120 k( 258) = ( 0.5000000 0.3357143 0.6642857), wk = 0.0030120 k( 259) = ( 0.5000000 0.3428571 0.6571429), wk = 0.0030120 k( 260) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0030120 k( 261) = ( 0.5000000 0.3571429 0.6428571), wk = 0.0030120 k( 262) = ( 0.5000000 0.3642857 0.6357143), wk = 0.0030120 k( 263) = ( 0.5000000 0.3714286 0.6285714), wk = 0.0030120 k( 264) = ( 0.5000000 0.3785714 0.6214286), wk = 0.0030120 k( 265) = ( 0.5000000 0.3857143 0.6142857), wk = 0.0030120 k( 266) = ( 0.5000000 0.3928571 0.6071429), wk = 0.0030120 k( 267) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0030120 k( 268) = ( 0.5000000 0.4071429 0.5928571), wk = 0.0030120 k( 269) = ( 0.5000000 0.4142857 0.5857143), wk = 0.0030120 k( 270) = ( 0.5000000 0.4214286 0.5785714), wk = 0.0030120 k( 271) = ( 0.5000000 0.4285714 0.5714286), wk = 0.0030120 k( 272) = ( 0.5000000 0.4357143 0.5642857), wk = 0.0030120 k( 273) = ( 0.5000000 0.4428571 0.5571429), wk = 0.0030120 k( 274) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0030120 k( 275) = ( 0.5000000 0.4571429 0.5428571), wk = 0.0030120 k( 276) = ( 0.5000000 0.4642857 0.5357143), wk = 0.0030120 k( 277) = ( 0.5000000 0.4714286 0.5285714), wk = 0.0030120 k( 278) = ( 0.5000000 0.4785714 0.5214286), wk = 0.0030120 k( 279) = ( 0.5000000 0.4857143 0.5142857), wk = 0.0030120 k( 280) = ( 0.5000000 0.4928571 0.5071429), wk = 0.0030120 k( 281) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030120 k( 282) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030120 k( 283) = ( 0.4959677 0.4959677 0.5080645), wk = 0.0030120 k( 284) = ( 0.4919355 0.4919355 0.5161290), wk = 0.0030120 k( 285) = ( 0.4879032 0.4879032 0.5241936), wk = 0.0030120 k( 286) = ( 0.4838710 0.4838710 0.5322581), wk = 0.0030120 k( 287) = ( 0.4798387 0.4798387 0.5403226), wk = 0.0030120 k( 288) = ( 0.4758064 0.4758064 0.5483871), wk = 0.0030120 k( 289) = ( 0.4717742 0.4717742 0.5564516), wk = 0.0030120 k( 290) = ( 0.4677419 0.4677419 0.5645161), wk = 0.0030120 k( 291) = ( 0.4637097 0.4637097 0.5725807), wk = 0.0030120 k( 292) = ( 0.4596774 0.4596774 0.5806452), wk = 0.0030120 k( 293) = ( 0.4556452 0.4556452 0.5887097), wk = 0.0030120 k( 294) = ( 0.4516129 0.4516129 0.5967742), wk = 0.0030120 k( 295) = ( 0.4475807 0.4475807 0.6048387), wk = 0.0030120 k( 296) = ( 0.4435484 0.4435484 0.6129032), wk = 0.0030120 k( 297) = ( 0.4395161 0.4395161 0.6209677), wk = 0.0030120 k( 298) = ( 0.4354839 0.4354839 0.6290323), wk = 0.0030120 k( 299) = ( 0.4314516 0.4314516 0.6370968), wk = 0.0030120 k( 300) = ( 0.4274193 0.4274193 0.6451613), wk = 0.0030120 k( 301) = ( 0.4233871 0.4233871 0.6532258), wk = 0.0030120 k( 302) = ( 0.4193548 0.4193548 0.6612903), wk = 0.0030120 k( 303) = ( 0.4153226 0.4153226 0.6693548), wk = 0.0030120 k( 304) = ( 0.4112903 0.4112903 0.6774193), wk = 0.0030120 k( 305) = ( 0.4072581 0.4072581 0.6854839), wk = 0.0030120 k( 306) = ( 0.4032258 0.4032258 0.6935484), wk = 0.0030120 k( 307) = ( 0.3991936 0.3991936 0.7016129), wk = 0.0030120 k( 308) = ( 0.3951613 0.3951613 0.7096774), wk = 0.0030120 k( 309) = ( 0.3911290 0.3911290 0.7177419), wk = 0.0030120 k( 310) = ( 0.3870968 0.3870968 0.7258064), wk = 0.0030120 k( 311) = ( 0.3830645 0.3830645 0.7338710), wk = 0.0030120 k( 312) = ( 0.3790323 0.3790323 0.7419355), wk = 0.0030120 k( 313) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030120 k( 314) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030120 k( 315) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0030120 k( 316) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0030120 k( 317) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0030120 k( 318) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0030120 k( 319) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0030120 k( 320) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0030120 k( 321) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0030120 k( 322) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0030120 k( 323) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0030120 k( 324) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0030120 k( 325) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0030120 k( 326) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0030120 k( 327) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0030120 k( 328) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0030120 k( 329) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0030120 k( 330) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0030120 k( 331) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0030120 k( 332) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030120 Dense grid: 42255 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 300, 18) NL pseudopotentials 0.15 Mb ( 150, 64) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1174) G-vector shells 0.00 Mb ( 335) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 300, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.04 Mb ( 64, 2, 18) The potential is recalculated from file : ./CsH.save/charge-density.dat Starting wfc are 12 randomized atomic wfcs + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.9 secs Computing kpt #: 2 total cpu time spent up to now is 2.1 secs Computing kpt #: 3 total cpu time spent up to now is 2.3 secs Computing kpt #: 4 total cpu time spent up to now is 2.5 secs Computing kpt #: 5 total cpu time spent up to now is 2.7 secs Computing kpt #: 6 total cpu time spent up to now is 2.9 secs Computing kpt #: 7 total cpu time spent up to now is 3.1 secs Computing kpt #: 8 total cpu time spent up to now is 3.3 secs Computing kpt #: 9 total cpu time spent up to now is 3.5 secs Computing kpt #: 10 total cpu time spent up to now is 3.8 secs Computing kpt #: 11 total cpu time spent up to now is 4.0 secs Computing kpt #: 12 total cpu time spent up to now is 4.1 secs Computing kpt #: 13 total cpu time spent up to now is 4.3 secs Computing kpt #: 14 total cpu time spent up to now is 4.6 secs Computing kpt #: 15 total cpu time spent up to now is 4.8 secs Computing kpt #: 16 total cpu time spent up to now is 5.0 secs Computing kpt #: 17 total cpu time spent up to now is 5.2 secs Computing kpt #: 18 total cpu time spent up to now is 5.3 secs Computing kpt #: 19 total cpu time spent up to now is 5.5 secs Computing kpt #: 20 total cpu time spent up to now is 5.7 secs Computing kpt #: 21 total cpu time spent up to now is 5.9 secs Computing kpt #: 22 total cpu time spent up to now is 6.1 secs Computing kpt #: 23 total cpu time spent up to now is 6.3 secs Computing kpt #: 24 total cpu time spent up to now is 6.5 secs Computing kpt #: 25 total cpu time spent up to now is 6.7 secs Computing kpt #: 26 total cpu time spent up to now is 6.9 secs Computing kpt #: 27 total cpu time spent up to now is 7.2 secs Computing kpt #: 28 total cpu time spent up to now is 7.3 secs Computing kpt #: 29 total cpu time spent up to now is 7.6 secs Computing kpt #: 30 total cpu time spent up to now is 7.8 secs Computing kpt #: 31 total cpu time spent up to now is 8.0 secs Computing kpt #: 32 total cpu time spent up to now is 8.2 secs Computing kpt #: 33 total cpu time spent up to now is 8.4 secs Computing kpt #: 34 total cpu time spent up to now is 8.7 secs Computing kpt #: 35 total cpu time spent up to now is 8.9 secs Computing kpt #: 36 total cpu time spent up to now is 9.1 secs Computing kpt #: 37 total cpu time spent up to now is 9.4 secs Computing kpt #: 38 total cpu time spent up to now is 9.6 secs Computing kpt #: 39 total cpu time spent up to now is 9.8 secs Computing kpt #: 40 total cpu time spent up to now is 10.1 secs Computing kpt #: 41 total cpu time spent up to now is 10.3 secs Computing kpt #: 42 total cpu time spent up to now is 10.6 secs Computing kpt #: 43 total cpu time spent up to now is 10.8 secs Computing kpt #: 44 total cpu time spent up to now is 11.1 secs Computing kpt #: 45 total cpu time spent up to now is 11.4 secs Computing kpt #: 46 total cpu time spent up to now is 11.7 secs Computing kpt #: 47 total cpu time spent up to now is 12.1 secs Computing kpt #: 48 total cpu time spent up to now is 12.5 secs Computing kpt #: 49 total cpu time spent up to now is 12.8 secs Computing kpt #: 50 total cpu time spent up to now is 13.2 secs Computing kpt #: 51 total cpu time spent up to now is 13.6 secs Computing kpt #: 52 total cpu time spent up to now is 14.0 secs Computing kpt #: 53 total cpu time spent up to now is 14.3 secs Computing kpt #: 54 total cpu time spent up to now is 14.6 secs Computing kpt #: 55 total cpu time spent up to now is 14.9 secs Computing kpt #: 56 total cpu time spent up to now is 15.2 secs Computing kpt #: 57 total cpu time spent up to now is 15.4 secs Computing kpt #: 58 total cpu time spent up to now is 15.7 secs Computing kpt #: 59 total cpu time spent up to now is 15.9 secs Computing kpt #: 60 total cpu time spent up to now is 16.2 secs Computing kpt #: 61 total cpu time spent up to now is 16.4 secs Computing kpt #: 62 total cpu time spent up to now is 16.6 secs Computing kpt #: 63 total cpu time spent up to now is 16.9 secs Computing kpt #: 64 total cpu time spent up to now is 17.1 secs Computing kpt #: 65 total cpu time spent up to now is 17.3 secs Computing kpt #: 66 total cpu time spent up to now is 17.6 secs Computing kpt #: 67 total cpu time spent up to now is 17.8 secs Computing kpt #: 68 total cpu time spent up to now is 18.0 secs Computing kpt #: 69 total cpu time spent up to now is 18.2 secs Computing kpt #: 70 total cpu time spent up to now is 18.4 secs Computing kpt #: 71 total cpu time spent up to now is 18.7 secs Computing kpt #: 72 total cpu time spent up to now is 18.9 secs Computing kpt #: 73 total cpu time spent up to now is 19.1 secs Computing kpt #: 74 total cpu time spent up to now is 19.3 secs Computing kpt #: 75 total cpu time spent up to now is 19.5 secs Computing kpt #: 76 total cpu time spent up to now is 19.7 secs Computing kpt #: 77 total cpu time spent up to now is 19.9 secs Computing kpt #: 78 total cpu time spent up to now is 20.1 secs Computing kpt #: 79 total cpu time spent up to now is 20.4 secs Computing kpt #: 80 total cpu time spent up to now is 20.6 secs Computing kpt #: 81 total cpu time spent up to now is 20.8 secs Computing kpt #: 82 total cpu time spent up to now is 21.1 secs Computing kpt #: 83 total cpu time spent up to now is 21.3 secs Computing kpt #: 84 total cpu time spent up to now is 21.5 secs Computing kpt #: 85 total cpu time spent up to now is 21.8 secs Computing kpt #: 86 total cpu time spent up to now is 22.0 secs Computing kpt #: 87 total cpu time spent up to now is 22.2 secs Computing kpt #: 88 total cpu time spent up to now is 22.5 secs Computing kpt #: 89 total cpu time spent up to now is 22.7 secs Computing kpt #: 90 total cpu time spent up to now is 22.9 secs Computing kpt #: 91 total cpu time spent up to now is 23.1 secs Computing kpt #: 92 total cpu time spent up to now is 23.3 secs Computing kpt #: 93 total cpu time spent up to now is 23.5 secs Computing kpt #: 94 total cpu time spent up to now is 23.7 secs Computing kpt #: 95 total cpu time spent up to now is 23.9 secs Computing kpt #: 96 total cpu time spent up to now is 24.1 secs Computing kpt #: 97 total cpu time spent up to now is 24.2 secs Computing kpt #: 98 total cpu time spent up to now is 24.4 secs Computing kpt #: 99 total cpu time spent up to now is 24.6 secs Computing kpt #: 100 total cpu time spent up to now is 24.8 secs Computing kpt #: 101 total cpu time spent up to now is 25.0 secs Computing kpt #: 102 total cpu time spent up to now is 25.3 secs Computing kpt #: 103 total cpu time spent up to now is 25.5 secs Computing kpt #: 104 total cpu time spent up to now is 25.7 secs Computing kpt #: 105 total cpu time spent up to now is 26.0 secs Computing kpt #: 106 total cpu time spent up to now is 26.3 secs Computing kpt #: 107 total cpu time spent up to now is 26.5 secs Computing kpt #: 108 total cpu time spent up to now is 26.8 secs Computing kpt #: 109 total cpu time spent up to now is 27.0 secs Computing kpt #: 110 total cpu time spent up to now is 27.2 secs Computing kpt #: 111 total cpu time spent up to now is 27.4 secs Computing kpt #: 112 total cpu time spent up to now is 27.6 secs Computing kpt #: 113 total cpu time spent up to now is 27.9 secs Computing kpt #: 114 total cpu time spent up to now is 28.1 secs Computing kpt #: 115 total cpu time spent up to now is 28.3 secs Computing kpt #: 116 total cpu time spent up to now is 28.5 secs Computing kpt #: 117 total cpu time spent up to now is 28.7 secs Computing kpt #: 118 total cpu time spent up to now is 28.9 secs Computing kpt #: 119 total cpu time spent up to now is 29.1 secs Computing kpt #: 120 total cpu time spent up to now is 29.4 secs Computing kpt #: 121 total cpu time spent up to now is 29.6 secs Computing kpt #: 122 total cpu time spent up to now is 29.8 secs Computing kpt #: 123 total cpu time spent up to now is 30.0 secs Computing kpt #: 124 total cpu time spent up to now is 30.2 secs Computing kpt #: 125 total cpu time spent up to now is 30.4 secs Computing kpt #: 126 total cpu time spent up to now is 30.7 secs Computing kpt #: 127 total cpu time spent up to now is 30.9 secs Computing kpt #: 128 total cpu time spent up to now is 31.1 secs Computing kpt #: 129 total cpu time spent up to now is 31.3 secs Computing kpt #: 130 total cpu time spent up to now is 31.5 secs Computing kpt #: 131 total cpu time spent up to now is 31.8 secs Computing kpt #: 132 total cpu time spent up to now is 32.0 secs Computing kpt #: 133 total cpu time spent up to now is 32.3 secs Computing kpt #: 134 total cpu time spent up to now is 32.5 secs Computing kpt #: 135 total cpu time spent up to now is 32.8 secs Computing kpt #: 136 total cpu time spent up to now is 33.1 secs Computing kpt #: 137 total cpu time spent up to now is 33.4 secs Computing kpt #: 138 total cpu time spent up to now is 33.6 secs Computing kpt #: 139 total cpu time spent up to now is 33.8 secs Computing kpt #: 140 total cpu time spent up to now is 34.1 secs Computing kpt #: 141 total cpu time spent up to now is 34.3 secs Computing kpt #: 142 total cpu time spent up to now is 34.5 secs Computing kpt #: 143 total cpu time spent up to now is 34.7 secs Computing kpt #: 144 total cpu time spent up to now is 34.9 secs Computing kpt #: 145 total cpu time spent up to now is 35.1 secs Computing kpt #: 146 total cpu time spent up to now is 35.2 secs Computing kpt #: 147 total cpu time spent up to now is 35.4 secs Computing kpt #: 148 total cpu time spent up to now is 35.6 secs Computing kpt #: 149 total cpu time spent up to now is 35.8 secs Computing kpt #: 150 total cpu time spent up to now is 36.0 secs Computing kpt #: 151 total cpu time spent up to now is 36.2 secs Computing kpt #: 152 total cpu time spent up to now is 36.3 secs Computing kpt #: 153 total cpu time spent up to now is 36.5 secs Computing kpt #: 154 total cpu time spent up to now is 36.7 secs Computing kpt #: 155 total cpu time spent up to now is 36.9 secs Computing kpt #: 156 total cpu time spent up to now is 37.0 secs Computing kpt #: 157 total cpu time spent up to now is 37.2 secs Computing kpt #: 158 total cpu time spent up to now is 37.4 secs Computing kpt #: 159 total cpu time spent up to now is 37.6 secs Computing kpt #: 160 total cpu time spent up to now is 37.8 secs Computing kpt #: 161 total cpu time spent up to now is 38.0 secs Computing kpt #: 162 total cpu time spent up to now is 38.2 secs Computing kpt #: 163 total cpu time spent up to now is 38.4 secs Computing kpt #: 164 total cpu time spent up to now is 38.6 secs Computing kpt #: 165 total cpu time spent up to now is 38.8 secs Computing kpt #: 166 total cpu time spent up to now is 39.0 secs Computing kpt #: 167 total cpu time spent up to now is 39.3 secs Computing kpt #: 168 total cpu time spent up to now is 39.5 secs Computing kpt #: 169 total cpu time spent up to now is 39.7 secs Computing kpt #: 170 total cpu time spent up to now is 39.9 secs Computing kpt #: 171 total cpu time spent up to now is 40.1 secs Computing kpt #: 172 total cpu time spent up to now is 40.4 secs Computing kpt #: 173 total cpu time spent up to now is 40.6 secs Computing kpt #: 174 total cpu time spent up to now is 40.8 secs Computing kpt #: 175 total cpu time spent up to now is 41.0 secs Computing kpt #: 176 total cpu time spent up to now is 41.2 secs Computing kpt #: 177 total cpu time spent up to now is 41.4 secs Computing kpt #: 178 total cpu time spent up to now is 41.6 secs Computing kpt #: 179 total cpu time spent up to now is 41.7 secs Computing kpt #: 180 total cpu time spent up to now is 41.9 secs Computing kpt #: 181 total cpu time spent up to now is 42.1 secs Computing kpt #: 182 total cpu time spent up to now is 42.3 secs Computing kpt #: 183 total cpu time spent up to now is 42.5 secs Computing kpt #: 184 total cpu time spent up to now is 42.7 secs Computing kpt #: 185 total cpu time spent up to now is 42.9 secs Computing kpt #: 186 total cpu time spent up to now is 43.1 secs Computing kpt #: 187 total cpu time spent up to now is 43.3 secs Computing kpt #: 188 total cpu time spent up to now is 43.5 secs Computing kpt #: 189 total cpu time spent up to now is 43.7 secs Computing kpt #: 190 total cpu time spent up to now is 43.9 secs Computing kpt #: 191 total cpu time spent up to now is 44.1 secs Computing kpt #: 192 total cpu time spent up to now is 44.3 secs Computing kpt #: 193 total cpu time spent up to now is 44.5 secs Computing kpt #: 194 total cpu time spent up to now is 44.7 secs Computing kpt #: 195 total cpu time spent up to now is 45.0 secs Computing kpt #: 196 total cpu time spent up to now is 45.2 secs Computing kpt #: 197 total cpu time spent up to now is 45.4 secs Computing kpt #: 198 total cpu time spent up to now is 45.6 secs Computing kpt #: 199 total cpu time spent up to now is 45.8 secs Computing kpt #: 200 total cpu time spent up to now is 46.0 secs Computing kpt #: 201 total cpu time spent up to now is 46.2 secs Computing kpt #: 202 total cpu time spent up to now is 46.4 secs Computing kpt #: 203 total cpu time spent up to now is 46.6 secs Computing kpt #: 204 total cpu time spent up to now is 46.8 secs Computing kpt #: 205 total cpu time spent up to now is 47.0 secs Computing kpt #: 206 total cpu time spent up to now is 47.3 secs Computing kpt #: 207 total cpu time spent up to now is 47.5 secs Computing kpt #: 208 total cpu time spent up to now is 47.7 secs Computing kpt #: 209 total cpu time spent up to now is 47.9 secs Computing kpt #: 210 total cpu time spent up to now is 48.1 secs Computing kpt #: 211 total cpu time spent up to now is 48.3 secs Computing kpt #: 212 total cpu time spent up to now is 48.5 secs Computing kpt #: 213 total cpu time spent up to now is 48.7 secs Computing kpt #: 214 total cpu time spent up to now is 49.0 secs Computing kpt #: 215 total cpu time spent up to now is 49.2 secs Computing kpt #: 216 total cpu time spent up to now is 49.4 secs Computing kpt #: 217 total cpu time spent up to now is 49.6 secs Computing kpt #: 218 total cpu time spent up to now is 49.8 secs Computing kpt #: 219 total cpu time spent up to now is 50.0 secs Computing kpt #: 220 total cpu time spent up to now is 50.2 secs Computing kpt #: 221 total cpu time spent up to now is 50.4 secs Computing kpt #: 222 total cpu time spent up to now is 50.6 secs Computing kpt #: 223 total cpu time spent up to now is 50.7 secs Computing kpt #: 224 total cpu time spent up to now is 50.9 secs Computing kpt #: 225 total cpu time spent up to now is 51.1 secs Computing kpt #: 226 total cpu time spent up to now is 51.3 secs Computing kpt #: 227 total cpu time spent up to now is 51.5 secs Computing kpt #: 228 total cpu time spent up to now is 51.7 secs Computing kpt #: 229 total cpu time spent up to now is 51.8 secs Computing kpt #: 230 total cpu time spent up to now is 52.0 secs Computing kpt #: 231 total cpu time spent up to now is 52.2 secs Computing kpt #: 232 total cpu time spent up to now is 52.4 secs Computing kpt #: 233 total cpu time spent up to now is 52.6 secs Computing kpt #: 234 total cpu time spent up to now is 52.9 secs Computing kpt #: 235 total cpu time spent up to now is 53.1 secs Computing kpt #: 236 total cpu time spent up to now is 53.3 secs Computing kpt #: 237 total cpu time spent up to now is 53.5 secs Computing kpt #: 238 total cpu time spent up to now is 53.8 secs Computing kpt #: 239 total cpu time spent up to now is 54.0 secs Computing kpt #: 240 total cpu time spent up to now is 54.3 secs Computing kpt #: 241 total cpu time spent up to now is 54.5 secs Computing kpt #: 242 total cpu time spent up to now is 54.7 secs Computing kpt #: 243 total cpu time spent up to now is 55.0 secs Computing kpt #: 244 total cpu time spent up to now is 55.2 secs Computing kpt #: 245 total cpu time spent up to now is 55.4 secs Computing kpt #: 246 total cpu time spent up to now is 55.6 secs Computing kpt #: 247 total cpu time spent up to now is 55.8 secs Computing kpt #: 248 total cpu time spent up to now is 56.0 secs Computing kpt #: 249 total cpu time spent up to now is 56.3 secs Computing kpt #: 250 total cpu time spent up to now is 56.6 secs Computing kpt #: 251 total cpu time spent up to now is 56.8 secs Computing kpt #: 252 total cpu time spent up to now is 57.1 secs Computing kpt #: 253 total cpu time spent up to now is 57.4 secs Computing kpt #: 254 total cpu time spent up to now is 57.7 secs Computing kpt #: 255 total cpu time spent up to now is 58.0 secs Computing kpt #: 256 total cpu time spent up to now is 58.2 secs Computing kpt #: 257 total cpu time spent up to now is 58.5 secs Computing kpt #: 258 total cpu time spent up to now is 58.7 secs Computing kpt #: 259 total cpu time spent up to now is 59.0 secs Computing kpt #: 260 total cpu time spent up to now is 59.3 secs Computing kpt #: 261 total cpu time spent up to now is 59.6 secs Computing kpt #: 262 total cpu time spent up to now is 59.8 secs Computing kpt #: 263 total cpu time spent up to now is 60.1 secs Computing kpt #: 264 total cpu time spent up to now is 60.3 secs Computing kpt #: 265 total cpu time spent up to now is 60.6 secs Computing kpt #: 266 total cpu time spent up to now is 60.8 secs Computing kpt #: 267 total cpu time spent up to now is 61.0 secs Computing kpt #: 268 total cpu time spent up to now is 61.3 secs Computing kpt #: 269 total cpu time spent up to now is 61.5 secs Computing kpt #: 270 total cpu time spent up to now is 61.7 secs Computing kpt #: 271 total cpu time spent up to now is 61.9 secs Computing kpt #: 272 total cpu time spent up to now is 62.1 secs Computing kpt #: 273 total cpu time spent up to now is 62.3 secs Computing kpt #: 274 total cpu time spent up to now is 62.5 secs Computing kpt #: 275 total cpu time spent up to now is 62.7 secs Computing kpt #: 276 total cpu time spent up to now is 62.9 secs Computing kpt #: 277 total cpu time spent up to now is 63.2 secs Computing kpt #: 278 total cpu time spent up to now is 63.4 secs Computing kpt #: 279 total cpu time spent up to now is 63.6 secs Computing kpt #: 280 total cpu time spent up to now is 63.8 secs Computing kpt #: 281 total cpu time spent up to now is 64.0 secs Computing kpt #: 282 total cpu time spent up to now is 64.3 secs Computing kpt #: 283 total cpu time spent up to now is 64.5 secs Computing kpt #: 284 total cpu time spent up to now is 64.7 secs Computing kpt #: 285 total cpu time spent up to now is 64.9 secs Computing kpt #: 286 total cpu time spent up to now is 65.1 secs Computing kpt #: 287 total cpu time spent up to now is 65.3 secs Computing kpt #: 288 total cpu time spent up to now is 65.5 secs Computing kpt #: 289 total cpu time spent up to now is 65.7 secs Computing kpt #: 290 total cpu time spent up to now is 65.9 secs Computing kpt #: 291 total cpu time spent up to now is 66.1 secs Computing kpt #: 292 total cpu time spent up to now is 66.3 secs Computing kpt #: 293 total cpu time spent up to now is 66.6 secs Computing kpt #: 294 total cpu time spent up to now is 66.7 secs Computing kpt #: 295 total cpu time spent up to now is 66.9 secs Computing kpt #: 296 total cpu time spent up to now is 67.2 secs Computing kpt #: 297 total cpu time spent up to now is 67.4 secs Computing kpt #: 298 total cpu time spent up to now is 67.6 secs Computing kpt #: 299 total cpu time spent up to now is 67.8 secs Computing kpt #: 300 total cpu time spent up to now is 68.0 secs Computing kpt #: 301 total cpu time spent up to now is 68.2 secs Computing kpt #: 302 total cpu time spent up to now is 68.4 secs Computing kpt #: 303 total cpu time spent up to now is 68.6 secs Computing kpt #: 304 total cpu time spent up to now is 68.8 secs Computing kpt #: 305 total cpu time spent up to now is 69.0 secs Computing kpt #: 306 total cpu time spent up to now is 69.2 secs Computing kpt #: 307 total cpu time spent up to now is 69.4 secs Computing kpt #: 308 total cpu time spent up to now is 69.7 secs Computing kpt #: 309 total cpu time spent up to now is 69.9 secs Computing kpt #: 310 total cpu time spent up to now is 70.0 secs Computing kpt #: 311 total cpu time spent up to now is 70.2 secs Computing kpt #: 312 total cpu time spent up to now is 70.4 secs Computing kpt #: 313 total cpu time spent up to now is 70.6 secs Computing kpt #: 314 total cpu time spent up to now is 70.8 secs Computing kpt #: 315 total cpu time spent up to now is 71.0 secs Computing kpt #: 316 total cpu time spent up to now is 71.2 secs Computing kpt #: 317 total cpu time spent up to now is 71.4 secs Computing kpt #: 318 total cpu time spent up to now is 71.6 secs Computing kpt #: 319 total cpu time spent up to now is 71.8 secs Computing kpt #: 320 total cpu time spent up to now is 72.0 secs Computing kpt #: 321 total cpu time spent up to now is 72.1 secs Computing kpt #: 322 total cpu time spent up to now is 72.4 secs Computing kpt #: 323 total cpu time spent up to now is 72.5 secs Computing kpt #: 324 total cpu time spent up to now is 72.8 secs Computing kpt #: 325 total cpu time spent up to now is 73.0 secs Computing kpt #: 326 total cpu time spent up to now is 73.2 secs Computing kpt #: 327 total cpu time spent up to now is 73.4 secs Computing kpt #: 328 total cpu time spent up to now is 73.7 secs Computing kpt #: 329 total cpu time spent up to now is 73.9 secs Computing kpt #: 330 total cpu time spent up to now is 74.2 secs Computing kpt #: 331 total cpu time spent up to now is 74.6 secs Computing kpt #: 332 total cpu time spent up to now is 74.9 secs ethr = 1.00E-07, avg # of iterations = 25.3 total cpu time spent up to now is 74.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5209 PWs) bands (ev): -16.6488 -16.6488 -5.0445 -5.0445 -3.5020 -3.5020 -3.5020 -3.5020 1.9476 1.9476 8.5593 8.5593 8.5593 8.5593 8.6204 8.6204 9.5200 9.5200 k = 0.0100-0.0058 0.0082 ( 5209 PWs) bands (ev): -16.6487 -16.6487 -5.0450 -5.0450 -3.5030 -3.5030 -3.5024 -3.5024 1.9498 1.9498 8.5570 8.5570 8.5607 8.5607 8.6201 8.6201 9.5160 9.5160 k = 0.0200-0.0115 0.0163 ( 5209 PWs) bands (ev): -16.6483 -16.6483 -5.0464 -5.0464 -3.5059 -3.5059 -3.5034 -3.5034 1.9564 1.9564 8.5490 8.5490 8.5648 8.5648 8.6204 8.6204 9.5034 9.5034 k = 0.0300-0.0173 0.0245 ( 5217 PWs) bands (ev): -16.6476 -16.6476 -5.0486 -5.0486 -3.5107 -3.5107 -3.5051 -3.5051 1.9673 1.9673 8.5332 8.5332 8.5716 8.5716 8.6235 8.6235 9.4811 9.4811 k = 0.0400-0.0231 0.0327 ( 5225 PWs) bands (ev): -16.6467 -16.6467 -5.0518 -5.0518 -3.5174 -3.5174 -3.5075 -3.5075 1.9824 1.9824 8.5091 8.5091 8.5812 8.5812 8.6307 8.6307 9.4473 9.4473 k = 0.0500-0.0289 0.0408 ( 5217 PWs) bands (ev): -16.6456 -16.6456 -5.0558 -5.0558 -3.5258 -3.5258 -3.5106 -3.5106 2.0015 2.0015 8.4771 8.4771 8.5935 8.5935 8.6419 8.6419 9.4000 9.4000 k = 0.0600-0.0346 0.0490 ( 5225 PWs) bands (ev): -16.6442 -16.6442 -5.0606 -5.0606 -3.5359 -3.5359 -3.5143 -3.5143 2.0245 2.0245 8.4383 8.4383 8.6085 8.6085 8.6569 8.6569 9.3384 9.3384 k = 0.0700-0.0404 0.0572 ( 5217 PWs) bands (ev): -16.6425 -16.6425 -5.0664 -5.0664 -3.5476 -3.5476 -3.5186 -3.5186 2.0509 2.0509 8.3938 8.3938 8.6261 8.6261 8.6752 8.6752 9.2628 9.2628 k = 0.0800-0.0462 0.0653 ( 5225 PWs) bands (ev): -16.6407 -16.6407 -5.0729 -5.0729 -3.5609 -3.5609 -3.5236 -3.5236 2.0806 2.0806 8.3443 8.3443 8.6465 8.6465 8.6967 8.6967 9.1751 9.1751 k = 0.0900-0.0520 0.0735 ( 5229 PWs) bands (ev): -16.6386 -16.6386 -5.0802 -5.0802 -3.5755 -3.5755 -3.5291 -3.5291 2.1132 2.1132 8.2907 8.2907 8.6693 8.6693 8.7213 8.7213 9.0784 9.0784 k = 0.1000-0.0577 0.0816 ( 5241 PWs) bands (ev): -16.6362 -16.6362 -5.0882 -5.0882 -3.5913 -3.5913 -3.5353 -3.5353 2.1484 2.1484 8.2339 8.2339 8.6943 8.6943 8.7490 8.7490 8.9763 8.9763 k = 0.1100-0.0635 0.0898 ( 5249 PWs) bands (ev): -16.6337 -16.6337 -5.0969 -5.0969 -3.6083 -3.6083 -3.5419 -3.5419 2.1856 2.1856 8.1743 8.1743 8.7201 8.7201 8.7797 8.7797 8.8732 8.8732 k = 0.1200-0.0693 0.0980 ( 5253 PWs) bands (ev): -16.6310 -16.6310 -5.1063 -5.1063 -3.6262 -3.6262 -3.5491 -3.5491 2.2244 2.2244 8.1127 8.1127 8.7276 8.7276 8.7905 8.7905 8.8133 8.8133 k = 0.1300-0.0751 0.1061 ( 5249 PWs) bands (ev): -16.6280 -16.6280 -5.1163 -5.1163 -3.6450 -3.6450 -3.5567 -3.5567 2.2644 2.2644 8.0495 8.0495 8.6476 8.6476 8.7997 8.7997 8.8498 8.8498 k = 0.1400-0.0808 0.1143 ( 5257 PWs) bands (ev): -16.6249 -16.6249 -5.1269 -5.1269 -3.6645 -3.6645 -3.5648 -3.5648 2.3050 2.3050 7.9853 7.9853 8.5488 8.5488 8.8336 8.8336 8.8893 8.8893 k = 0.1500-0.0866 0.1225 ( 5269 PWs) bands (ev): -16.6217 -16.6217 -5.1380 -5.1380 -3.6845 -3.6845 -3.5733 -3.5733 2.3457 2.3457 7.9205 7.9205 8.4526 8.4526 8.8724 8.8724 8.9317 8.9317 k = 0.1600-0.0924 0.1306 ( 5269 PWs) bands (ev): -16.6182 -16.6182 -5.1496 -5.1496 -3.7050 -3.7050 -3.5822 -3.5822 2.3860 2.3860 7.8554 7.8554 8.3617 8.3617 8.9146 8.9146 8.9769 8.9769 k = 0.1700-0.0981 0.1388 ( 5269 PWs) bands (ev): -16.6147 -16.6147 -5.1616 -5.1616 -3.7259 -3.7259 -3.5913 -3.5913 2.4253 2.4253 7.7903 7.7903 8.2775 8.2775 8.9597 8.9597 9.0250 9.0250 k = 0.1800-0.1039 0.1470 ( 5285 PWs) bands (ev): -16.6110 -16.6110 -5.1740 -5.1740 -3.7469 -3.7469 -3.6008 -3.6008 2.4630 2.4630 7.7256 7.7256 8.2010 8.2010 9.0077 9.0077 9.0760 9.0760 k = 0.1900-0.1097 0.1551 ( 5277 PWs) bands (ev): -16.6072 -16.6072 -5.1866 -5.1866 -3.7681 -3.7681 -3.6106 -3.6106 2.4986 2.4986 7.6615 7.6615 8.1329 8.1329 9.0585 9.0585 9.1298 9.1298 k = 0.2000-0.1155 0.1633 ( 5281 PWs) bands (ev): -16.6033 -16.6033 -5.1996 -5.1996 -3.7892 -3.7892 -3.6205 -3.6205 2.5317 2.5317 7.5981 7.5981 8.0740 8.0740 9.1121 9.1121 9.1864 9.1864 k = 0.2100-0.1212 0.1715 ( 5289 PWs) bands (ev): -16.5993 -16.5993 -5.2127 -5.2127 -3.8103 -3.8103 -3.6307 -3.6307 2.5617 2.5617 7.5358 7.5358 8.0249 8.0249 9.1685 9.1685 9.2458 9.2458 k = 0.2200-0.1270 0.1796 ( 5305 PWs) bands (ev): -16.5952 -16.5952 -5.2259 -5.2259 -3.8311 -3.8311 -3.6409 -3.6409 2.5882 2.5882 7.4747 7.4747 7.9859 7.9859 9.2276 9.2276 9.3080 9.3080 k = 0.2300-0.1328 0.1878 ( 5305 PWs) bands (ev): -16.5911 -16.5911 -5.2392 -5.2392 -3.8517 -3.8517 -3.6513 -3.6513 2.6109 2.6109 7.4149 7.4149 7.9575 7.9575 9.2895 9.2895 9.3730 9.3730 k = 0.2400-0.1386 0.1960 ( 5305 PWs) bands (ev): -16.5870 -16.5870 -5.2526 -5.2526 -3.8719 -3.8719 -3.6616 -3.6616 2.6295 2.6295 7.3565 7.3565 7.9399 7.9399 9.3541 9.3541 9.4407 9.4407 k = 0.2500-0.1443 0.2041 ( 5297 PWs) bands (ev): -16.5828 -16.5828 -5.2659 -5.2659 -3.8918 -3.8918 -3.6720 -3.6720 2.6438 2.6438 7.2998 7.2998 7.9331 7.9331 9.4215 9.4215 9.5112 9.5112 k = 0.2600-0.1501 0.2123 ( 5305 PWs) bands (ev): -16.5786 -16.5786 -5.2791 -5.2791 -3.9111 -3.9111 -3.6824 -3.6824 2.6539 2.6539 7.2447 7.2447 7.9371 7.9371 9.4916 9.4916 9.5843 9.5843 k = 0.2700-0.1559 0.2205 ( 5313 PWs) bands (ev): -16.5745 -16.5745 -5.2922 -5.2922 -3.9299 -3.9299 -3.6927 -3.6927 2.6596 2.6596 7.1913 7.1913 7.9518 7.9518 9.5643 9.5643 9.6602 9.6602 k = 0.2800-0.1617 0.2286 ( 5305 PWs) bands (ev): -16.5704 -16.5704 -5.3050 -5.3050 -3.9482 -3.9482 -3.7028 -3.7028 2.6611 2.6611 7.1398 7.1398 7.9768 7.9768 9.6398 9.6398 9.7387 9.7387 k = 0.2900-0.1674 0.2368 ( 5297 PWs) bands (ev): -16.5663 -16.5663 -5.3177 -5.3177 -3.9658 -3.9658 -3.7129 -3.7129 2.6587 2.6587 7.0903 7.0903 8.0118 8.0118 9.7179 9.7179 9.8200 9.8200 k = 0.3000-0.1732 0.2449 ( 5305 PWs) bands (ev): -16.5623 -16.5623 -5.3300 -5.3300 -3.9828 -3.9828 -3.7227 -3.7227 2.6525 2.6525 7.0427 7.0427 8.0562 8.0562 9.7987 9.7987 9.9038 9.9038 k = 0.3100-0.1790 0.2531 ( 5297 PWs) bands (ev): -16.5583 -16.5583 -5.3420 -5.3420 -3.9990 -3.9990 -3.7323 -3.7323 2.6430 2.6430 6.9971 6.9971 8.1094 8.1094 9.8821 9.8821 9.9903 9.9903 k = 0.3200-0.1848 0.2613 ( 5285 PWs) bands (ev): -16.5545 -16.5545 -5.3536 -5.3536 -4.0146 -4.0146 -3.7416 -3.7416 2.6306 2.6306 6.9537 6.9537 8.1708 8.1708 9.9682 9.9682 10.0793 10.0793 k = 0.3300-0.1905 0.2694 ( 5293 PWs) bands (ev): -16.5508 -16.5508 -5.3648 -5.3648 -4.0294 -4.0294 -3.7506 -3.7506 2.6156 2.6156 6.9124 6.9124 8.2394 8.2394 10.0568 10.0568 10.1709 10.1709 k = 0.3400-0.1963 0.2776 ( 5289 PWs) bands (ev): -16.5472 -16.5472 -5.3755 -5.3755 -4.0434 -4.0434 -3.7593 -3.7593 2.5986 2.5986 6.8733 6.8733 8.3144 8.3144 10.1479 10.1479 10.2650 10.2650 k = 0.3500-0.2021 0.2858 ( 5281 PWs) bands (ev): -16.5437 -16.5437 -5.3858 -5.3858 -4.0567 -4.0567 -3.7676 -3.7676 2.5800 2.5800 6.8363 6.8363 8.3948 8.3948 10.2416 10.2416 10.3616 10.3616 k = 0.3600-0.2078 0.2939 ( 5281 PWs) bands (ev): -16.5404 -16.5404 -5.3955 -5.3955 -4.0691 -4.0691 -3.7756 -3.7756 2.5603 2.5603 6.8017 6.8017 8.4798 8.4798 10.3377 10.3377 10.4607 10.4607 k = 0.3700-0.2136 0.3021 ( 5281 PWs) bands (ev): -16.5372 -16.5372 -5.4046 -5.4046 -4.0807 -4.0807 -3.7831 -3.7831 2.5399 2.5399 6.7693 6.7693 8.5680 8.5680 10.4362 10.4362 10.5621 10.5621 k = 0.3800-0.2194 0.3103 ( 5281 PWs) bands (ev): -16.5343 -16.5343 -5.4132 -5.4132 -4.0915 -4.0915 -3.7902 -3.7902 2.5193 2.5193 6.7392 6.7392 8.6585 8.6585 10.5370 10.5370 10.6659 10.6659 k = 0.3900-0.2252 0.3184 ( 5281 PWs) bands (ev): -16.5315 -16.5315 -5.4212 -5.4212 -4.1015 -4.1015 -3.7968 -3.7968 2.4988 2.4988 6.7115 6.7115 8.7500 8.7500 10.6400 10.6400 10.7720 10.7720 k = 0.4000-0.2309 0.3266 ( 5281 PWs) bands (ev): -16.5289 -16.5289 -5.4285 -5.4285 -4.1106 -4.1106 -3.8029 -3.8029 2.4788 2.4788 6.6861 6.6861 8.8411 8.8411 10.7451 10.7452 10.8803 10.8803 k = 0.4100-0.2367 0.3348 ( 5281 PWs) bands (ev): -16.5266 -16.5266 -5.4353 -5.4353 -4.1189 -4.1189 -3.8085 -3.8085 2.4597 2.4597 6.6631 6.6631 8.9305 8.9305 10.8522 10.8522 10.9907 10.9907 k = 0.4200-0.2425 0.3429 ( 5293 PWs) bands (ev): -16.5244 -16.5244 -5.4413 -5.4413 -4.1263 -4.1263 -3.8135 -3.8135 2.4418 2.4418 6.6424 6.6424 9.0168 9.0168 10.9608 10.9608 11.1031 11.1031 k = 0.4300-0.2483 0.3511 ( 5294 PWs) bands (ev): -16.5225 -16.5225 -5.4467 -5.4467 -4.1328 -4.1328 -3.8180 -3.8180 2.4254 2.4254 6.6242 6.6242 9.0983 9.0983 11.0707 11.0707 11.2172 11.2172 k = 0.4400-0.2540 0.3593 ( 5302 PWs) bands (ev): -16.5209 -16.5209 -5.4513 -5.4513 -4.1385 -4.1385 -3.8219 -3.8219 2.4107 2.4107 6.6083 6.6083 9.1735 9.1735 11.1812 11.1812 11.3328 11.3328 k = 0.4500-0.2598 0.3674 ( 5298 PWs) bands (ev): -16.5194 -16.5194 -5.4553 -5.4553 -4.1433 -4.1433 -3.8253 -3.8253 2.3978 2.3978 6.5949 6.5949 9.2408 9.2408 11.2907 11.2907 11.4347 11.4347 k = 0.4600-0.2656 0.3756 ( 5298 PWs) bands (ev): -16.5183 -16.5183 -5.4586 -5.4586 -4.1472 -4.1472 -3.8280 -3.8280 2.3871 2.3871 6.5839 6.5839 9.2985 9.2985 11.3929 11.3929 11.4652 11.4652 k = 0.4700-0.2714 0.3838 ( 5306 PWs) bands (ev): -16.5173 -16.5173 -5.4611 -5.4611 -4.1502 -4.1502 -3.8302 -3.8302 2.3786 2.3786 6.5754 6.5754 9.3453 9.3453 11.4537 11.4537 11.5292 11.5292 k = 0.4800-0.2771 0.3919 ( 5322 PWs) bands (ev): -16.5167 -16.5167 -5.4629 -5.4629 -4.1524 -4.1524 -3.8317 -3.8317 2.3725 2.3725 6.5692 6.5692 9.3797 9.3797 11.4739 11.4739 11.6204 11.6204 k = 0.4900-0.2829 0.4001 ( 5334 PWs) bands (ev): -16.5163 -16.5163 -5.4640 -5.4640 -4.1537 -4.1537 -3.8326 -3.8326 2.3688 2.3688 6.5656 6.5656 9.4007 9.4007 11.4833 11.4833 11.6964 11.6964 k = 0.5000-0.2887 0.4082 ( 5346 PWs) bands (ev): -16.5162 -16.5162 -5.4644 -5.4644 -4.1542 -4.1542 -3.8330 -3.8330 2.3675 2.3675 6.5644 6.5644 9.4078 9.4078 11.4863 11.4863 11.7281 11.7281 k = 0.5000-0.2887 0.4082 ( 5346 PWs) bands (ev): -16.5162 -16.5162 -5.4644 -5.4644 -4.1542 -4.1542 -3.8330 -3.8330 2.3675 2.3675 6.5644 6.5644 9.4078 9.4078 11.4863 11.4863 11.7281 11.7281 k = 0.5000-0.2771 0.4164 ( 5322 PWs) bands (ev): -16.5162 -16.5162 -5.4643 -5.4643 -4.1541 -4.1541 -3.8334 -3.8334 2.3691 2.3691 6.5664 6.5664 9.4029 9.4029 11.4473 11.4473 11.6571 11.6571 k = 0.5000-0.2656 0.4246 ( 5318 PWs) bands (ev): -16.5161 -16.5161 -5.4642 -5.4642 -4.1539 -4.1539 -3.8346 -3.8346 2.3740 2.3740 6.5726 6.5726 9.3881 9.3881 11.3282 11.3282 11.6148 11.6148 k = 0.5000-0.2540 0.4327 ( 5306 PWs) bands (ev): -16.5161 -16.5161 -5.4639 -5.4639 -4.1536 -4.1536 -3.8367 -3.8367 2.3819 2.3819 6.5828 6.5828 9.3638 9.3638 11.1691 11.1691 11.6030 11.6030 k = 0.5000-0.2425 0.4409 ( 5302 PWs) bands (ev): -16.5161 -16.5161 -5.4635 -5.4635 -4.1532 -4.1532 -3.8396 -3.8396 2.3930 2.3930 6.5971 6.5971 9.3305 9.3305 10.9985 10.9985 11.6009 11.6009 k = 0.5000-0.2309 0.4491 ( 5298 PWs) bands (ev): -16.5161 -16.5161 -5.4630 -5.4630 -4.1526 -4.1526 -3.8433 -3.8433 2.4069 2.4069 6.6155 6.6155 9.2888 9.2888 10.8253 10.8253 11.6024 11.6024 k = 0.5000-0.2194 0.4572 ( 5308 PWs) bands (ev): -16.5161 -16.5161 -5.4625 -5.4625 -4.1519 -4.1519 -3.8477 -3.8477 2.4237 2.4237 6.6378 6.6378 9.2394 9.2394 10.6530 10.6530 11.6060 11.6060 k = 0.5000-0.2078 0.4654 ( 5302 PWs) bands (ev): -16.5161 -16.5161 -5.4618 -5.4618 -4.1510 -4.1510 -3.8528 -3.8528 2.4430 2.4430 6.6641 6.6641 9.1832 9.1832 10.4834 10.4834 11.6109 11.6109 k = 0.5000-0.1963 0.4736 ( 5302 PWs) bands (ev): -16.5160 -16.5160 -5.4611 -5.4611 -4.1499 -4.1499 -3.8585 -3.8585 2.4646 2.4646 6.6943 6.6943 9.1210 9.1210 10.3176 10.3176 11.6168 11.6168 k = 0.5000-0.1848 0.4817 ( 5304 PWs) bands (ev): -16.5160 -16.5160 -5.4603 -5.4603 -4.1486 -4.1486 -3.8648 -3.8648 2.4883 2.4883 6.7283 6.7283 9.0535 9.0535 10.1564 10.1564 11.6235 11.6235 k = 0.5000-0.1732 0.4899 ( 5298 PWs) bands (ev): -16.5160 -16.5160 -5.4595 -5.4595 -4.1471 -4.1471 -3.8716 -3.8716 2.5137 2.5137 6.7661 6.7661 8.9816 8.9816 10.0008 10.0008 11.6309 11.6309 k = 0.5000-0.1617 0.4981 ( 5294 PWs) bands (ev): -16.5159 -16.5159 -5.4587 -5.4587 -4.1454 -4.1454 -3.8789 -3.8789 2.5405 2.5405 6.8075 6.8075 8.9058 8.9058 9.8512 9.8512 11.6388 11.6388 k = 0.5000-0.1501 0.5062 ( 5302 PWs) bands (ev): -16.5159 -16.5159 -5.4578 -5.4578 -4.1435 -4.1435 -3.8865 -3.8865 2.5683 2.5683 6.8525 6.8525 8.8269 8.8269 9.7083 9.7083 11.6471 11.6472 k = 0.5000-0.1386 0.5144 ( 5302 PWs) bands (ev): -16.5158 -16.5158 -5.4569 -5.4569 -4.1413 -4.1413 -3.8943 -3.8943 2.5967 2.5967 6.9010 6.9010 8.7455 8.7455 9.5727 9.5727 11.6558 11.6558 k = 0.5000-0.1270 0.5226 ( 5292 PWs) bands (ev): -16.5158 -16.5158 -5.4561 -5.4561 -4.1389 -4.1389 -3.9023 -3.9023 2.6254 2.6254 6.9529 6.9529 8.6621 8.6621 9.4451 9.4451 11.6645 11.6645 k = 0.5000-0.1155 0.5307 ( 5288 PWs) bands (ev): -16.5158 -16.5158 -5.4552 -5.4552 -4.1364 -4.1364 -3.9104 -3.9104 2.6537 2.6537 7.0080 7.0080 8.5772 8.5772 9.3260 9.3260 11.6732 11.6732 k = 0.5000-0.1039 0.5389 ( 5278 PWs) bands (ev): -16.5157 -16.5157 -5.4544 -5.4544 -4.1336 -4.1336 -3.9184 -3.9184 2.6813 2.6813 7.0663 7.0663 8.4912 8.4912 9.2159 9.2159 11.6818 11.6818 k = 0.5000-0.0924 0.5471 ( 5274 PWs) bands (ev): -16.5157 -16.5157 -5.4537 -5.4537 -4.1308 -4.1308 -3.9262 -3.9262 2.7077 2.7077 7.1276 7.1276 8.4046 8.4046 9.1155 9.1155 11.6900 11.6900 k = 0.5000-0.0808 0.5552 ( 5280 PWs) bands (ev): -16.5157 -16.5157 -5.4530 -5.4530 -4.1278 -4.1278 -3.9337 -3.9337 2.7324 2.7324 7.1917 7.1917 8.3177 8.3177 9.0254 9.0254 11.6977 11.6977 k = 0.5000-0.0693 0.5634 ( 5288 PWs) bands (ev): -16.5156 -16.5156 -5.4523 -5.4523 -4.1249 -4.1249 -3.9407 -3.9407 2.7550 2.7550 7.2585 7.2585 8.2308 8.2308 8.9459 8.9459 11.7048 11.7048 k = 0.5000-0.0577 0.5715 ( 5294 PWs) bands (ev): -16.5156 -16.5156 -5.4518 -5.4518 -4.1221 -4.1221 -3.9471 -3.9471 2.7749 2.7749 7.3278 7.3278 8.1443 8.1443 8.8778 8.8778 11.7112 11.7112 k = 0.5000-0.0462 0.5797 ( 5280 PWs) bands (ev): -16.5156 -16.5156 -5.4513 -5.4513 -4.1196 -4.1196 -3.9526 -3.9526 2.7918 2.7918 7.3993 7.3993 8.0586 8.0586 8.8213 8.8214 11.7165 11.7165 k = 0.5000-0.0346 0.5879 ( 5280 PWs) bands (ev): -16.5156 -16.5156 -5.4509 -5.4509 -4.1174 -4.1174 -3.9572 -3.9572 2.8054 2.8054 7.4724 7.4724 7.9743 7.9743 8.7770 8.7770 11.7209 11.7209 k = 0.5000-0.0231 0.5960 ( 5272 PWs) bands (ev): -16.5156 -16.5156 -5.4507 -5.4507 -4.1157 -4.1157 -3.9606 -3.9606 2.8153 2.8153 7.5461 7.5461 7.8926 7.8926 8.7452 8.7452 11.7240 11.7240 k = 0.5000-0.0115 0.6042 ( 5268 PWs) bands (ev): -16.5156 -16.5156 -5.4505 -5.4505 -4.1147 -4.1147 -3.9627 -3.9627 2.8213 2.8213 7.6165 7.6165 7.8173 7.8173 8.7259 8.7259 11.7260 11.7260 k = 0.5000-0.0000 0.6124 ( 5268 PWs) bands (ev): -16.5156 -16.5156 -5.4505 -5.4505 -4.1143 -4.1143 -3.9634 -3.9634 2.8234 2.8234 7.6576 7.6576 7.7746 7.7746 8.7195 8.7195 11.7266 11.7266 k = 0.5000-0.0000 0.6124 ( 5268 PWs) bands (ev): -16.5156 -16.5156 -5.4505 -5.4505 -4.1143 -4.1143 -3.9634 -3.9634 2.8234 2.8234 7.6576 7.6576 7.7746 7.7746 8.7195 8.7195 11.7266 11.7266 k = 0.4931 0.0120 0.6124 ( 5268 PWs) bands (ev): -16.5156 -16.5156 -5.4505 -5.4505 -4.1148 -4.1148 -3.9625 -3.9625 2.8230 2.8230 7.6327 7.6327 7.7975 7.7975 8.7255 8.7255 11.7210 11.7210 k = 0.4861 0.0241 0.6124 ( 5264 PWs) bands (ev): -16.5157 -16.5157 -5.4505 -5.4505 -4.1161 -4.1161 -3.9600 -3.9600 2.8221 2.8221 7.5805 7.5805 7.8444 7.8444 8.7428 8.7428 11.7015 11.7015 k = 0.4792 0.0361 0.6124 ( 5271 PWs) bands (ev): -16.5158 -16.5158 -5.4505 -5.4505 -4.1183 -4.1183 -3.9559 -3.9559 2.8205 2.8205 7.5199 7.5199 7.8979 7.8979 8.7702 8.7702 11.6648 11.6648 k = 0.4722 0.0481 0.6124 ( 5281 PWs) bands (ev): -16.5160 -16.5160 -5.4505 -5.4505 -4.1213 -4.1213 -3.9505 -3.9505 2.8184 2.8184 7.4568 7.4568 7.9535 7.9535 8.8064 8.8064 11.6092 11.6092 k = 0.4653 0.0601 0.6124 ( 5284 PWs) bands (ev): -16.5162 -16.5162 -5.4506 -5.4506 -4.1247 -4.1247 -3.9441 -3.9441 2.8157 2.8157 7.3936 7.3936 8.0095 8.0095 8.8506 8.8506 11.5353 11.5353 k = 0.4583 0.0722 0.6124 ( 5296 PWs) bands (ev): -16.5164 -16.5164 -5.4507 -5.4507 -4.1285 -4.1285 -3.9370 -3.9370 2.8127 2.8127 7.3319 7.3319 8.0652 8.0652 8.9019 8.9019 11.4461 11.4461 k = 0.4514 0.0842 0.6124 ( 5295 PWs) bands (ev): -16.5167 -16.5167 -5.4508 -5.4508 -4.1325 -4.1325 -3.9294 -3.9294 2.8093 2.8093 7.2728 7.2728 8.1197 8.1197 8.9596 8.9596 11.3453 11.3453 k = 0.4444 0.0962 0.6124 ( 5293 PWs) bands (ev): -16.5169 -16.5169 -5.4510 -5.4510 -4.1365 -4.1365 -3.9216 -3.9216 2.8057 2.8057 7.2171 7.2171 8.1726 8.1726 9.0230 9.0230 11.2363 11.2363 k = 0.4375 0.1083 0.6124 ( 5303 PWs) bands (ev): -16.5172 -16.5172 -5.4511 -5.4511 -4.1404 -4.1404 -3.9139 -3.9139 2.8020 2.8020 7.1654 7.1654 8.2233 8.2233 9.0916 9.0916 11.1223 11.1223 k = 0.4306 0.1203 0.6124 ( 5301 PWs) bands (ev): -16.5174 -16.5174 -5.4513 -5.4513 -4.1441 -4.1441 -3.9064 -3.9064 2.7983 2.7983 7.1182 7.1182 8.2710 8.2710 9.1648 9.1648 11.0055 11.0055 k = 0.4236 0.1323 0.6124 ( 5289 PWs) bands (ev): -16.5176 -16.5176 -5.4515 -5.4515 -4.1476 -4.1476 -3.8993 -3.8993 2.7947 2.7947 7.0759 7.0759 8.3152 8.3152 9.2419 9.2419 10.8879 10.8879 k = 0.4167 0.1443 0.6124 ( 5279 PWs) bands (ev): -16.5178 -16.5178 -5.4516 -5.4516 -4.1507 -4.1507 -3.8929 -3.8929 2.7913 2.7913 7.0387 7.0387 8.3553 8.3553 9.3222 9.3222 10.7714 10.7714 k = 0.4097 0.1564 0.6124 ( 5288 PWs) bands (ev): -16.5180 -16.5180 -5.4518 -5.4518 -4.1534 -4.1534 -3.8872 -3.8872 2.7882 2.7882 7.0069 7.0069 8.3906 8.3906 9.4043 9.4043 10.6576 10.6576 k = 0.4028 0.1684 0.6124 ( 5293 PWs) bands (ev): -16.5182 -16.5182 -5.4519 -5.4519 -4.1557 -4.1557 -3.8823 -3.8823 2.7856 2.7856 6.9807 6.9807 8.4205 8.4205 9.4867 9.4867 10.5488 10.5488 k = 0.3958 0.1804 0.6124 ( 5293 PWs) bands (ev): -16.5183 -16.5183 -5.4521 -5.4521 -4.1575 -4.1575 -3.8785 -3.8785 2.7834 2.7834 6.9602 6.9602 8.4444 8.4444 9.5662 9.5662 10.4485 10.4485 k = 0.3889 0.1925 0.6124 ( 5295 PWs) bands (ev): -16.5184 -16.5184 -5.4521 -5.4521 -4.1588 -4.1588 -3.8756 -3.8756 2.7818 2.7818 6.9455 6.9455 8.4618 8.4618 9.6372 9.6372 10.3624 10.3624 k = 0.3819 0.2045 0.6124 ( 5299 PWs) bands (ev): -16.5184 -16.5184 -5.4522 -5.4522 -4.1596 -4.1596 -3.8739 -3.8739 2.7808 2.7808 6.9367 6.9367 8.4724 8.4724 9.6899 9.6899 10.3007 10.3007 k = 0.3750 0.2165 0.6124 ( 5308 PWs) bands (ev): -16.5185 -16.5185 -5.4522 -5.4522 -4.1598 -4.1598 -3.8733 -3.8733 2.7805 2.7805 6.9337 6.9337 8.4760 8.4760 9.7100 9.7100 10.2775 10.2775 k = 0.3750 0.2165 0.6124 ( 5308 PWs) bands (ev): -16.5185 -16.5185 -5.4522 -5.4522 -4.1598 -4.1598 -3.8733 -3.8733 2.7805 2.7805 6.9337 6.9337 8.4760 8.4760 9.7100 9.7100 10.2775 10.2775 k = 0.3679 0.2124 0.6008 ( 5284 PWs) bands (ev): -16.5191 -16.5191 -5.4511 -5.4511 -4.1613 -4.1613 -3.8705 -3.8705 2.8181 2.8181 6.9437 6.9437 8.4090 8.4090 9.6249 9.6249 10.2893 10.2893 k = 0.3608 0.2083 0.5893 ( 5286 PWs) bands (ev): -16.5198 -16.5198 -5.4499 -5.4499 -4.1627 -4.1627 -3.8666 -3.8666 2.8556 2.8556 6.9487 6.9487 8.3436 8.3436 9.5438 9.5438 10.3158 10.3158 k = 0.3538 0.2043 0.5777 ( 5294 PWs) bands (ev): -16.5206 -16.5206 -5.4485 -5.4485 -4.1637 -4.1637 -3.8618 -3.8618 2.8927 2.8927 6.9489 6.9489 8.2800 8.2800 9.4666 9.4666 10.3570 10.3570 k = 0.3467 0.2002 0.5662 ( 5286 PWs) bands (ev): -16.5216 -16.5216 -5.4470 -5.4470 -4.1643 -4.1643 -3.8561 -3.8561 2.9292 2.9292 6.9445 6.9445 8.2184 8.2184 9.3936 9.3936 10.4127 10.4127 k = 0.3396 0.1961 0.5546 ( 5282 PWs) bands (ev): -16.5227 -16.5227 -5.4454 -5.4454 -4.1643 -4.1643 -3.8497 -3.8497 2.9647 2.9647 6.9361 6.9361 8.1589 8.1589 9.3246 9.3246 10.4821 10.4821 k = 0.3325 0.1920 0.5430 ( 5266 PWs) bands (ev): -16.5239 -16.5239 -5.4435 -5.4435 -4.1638 -4.1638 -3.8425 -3.8425 2.9988 2.9988 6.9244 6.9244 8.1019 8.1019 9.2598 9.2598 10.5642 10.5642 k = 0.3255 0.1879 0.5315 ( 5278 PWs) bands (ev): -16.5252 -16.5252 -5.4413 -5.4413 -4.1624 -4.1624 -3.8347 -3.8347 3.0313 3.0313 6.9101 6.9101 8.0473 8.0473 9.1993 9.1993 10.6575 10.6575 k = 0.3184 0.1838 0.5199 ( 5276 PWs) bands (ev): -16.5267 -16.5267 -5.4388 -5.4388 -4.1603 -4.1603 -3.8263 -3.8263 3.0617 3.0617 6.8942 6.8942 7.9955 7.9955 9.1430 9.1430 10.7209 10.7209 k = 0.3113 0.1797 0.5084 ( 5280 PWs) bands (ev): -16.5283 -16.5283 -5.4359 -5.4359 -4.1573 -4.1573 -3.8174 -3.8174 3.0898 3.0898 6.8776 6.8776 7.9465 7.9465 9.0910 9.0910 10.6420 10.6420 k = 0.3042 0.1757 0.4968 ( 5290 PWs) bands (ev): -16.5301 -16.5301 -5.4327 -5.4327 -4.1534 -4.1534 -3.8080 -3.8080 3.1151 3.1151 6.8613 6.8613 7.9005 7.9005 9.0434 9.0434 10.5607 10.5607 k = 0.2972 0.1716 0.4853 ( 5276 PWs) bands (ev): -16.5320 -16.5320 -5.4289 -5.4289 -4.1486 -4.1486 -3.7983 -3.7983 3.1374 3.1374 6.8463 6.8463 7.8576 7.8576 9.0002 9.0002 10.4799 10.4799 k = 0.2901 0.1675 0.4737 ( 5276 PWs) bands (ev): -16.5341 -16.5341 -5.4247 -5.4247 -4.1428 -4.1428 -3.7883 -3.7883 3.1563 3.1563 6.8335 6.8335 7.8179 7.8179 8.9614 8.9614 10.3997 10.3997 k = 0.2830 0.1634 0.4622 ( 5280 PWs) bands (ev): -16.5363 -16.5363 -5.4199 -5.4199 -4.1360 -4.1360 -3.7780 -3.7780 3.1714 3.1714 6.8235 6.8235 7.7815 7.7815 8.9270 8.9270 10.3204 10.3204 k = 0.2759 0.1593 0.4506 ( 5280 PWs) bands (ev): -16.5387 -16.5387 -5.4145 -5.4145 -4.1282 -4.1282 -3.7675 -3.7675 3.1825 3.1825 6.8173 6.8173 7.7485 7.7485 8.8971 8.8971 10.2420 10.2420 k = 0.2689 0.1552 0.4391 ( 5284 PWs) bands (ev): -16.5413 -16.5413 -5.4085 -5.4085 -4.1195 -4.1195 -3.7568 -3.7568 3.1893 3.1893 6.8154 6.8154 7.7189 7.7189 8.8717 8.8717 10.1647 10.1647 k = 0.2618 0.1511 0.4275 ( 5288 PWs) bands (ev): -16.5440 -16.5440 -5.4019 -5.4019 -4.1097 -4.1097 -3.7461 -3.7461 3.1917 3.1917 6.8185 6.8185 7.6929 7.6929 8.8508 8.8508 10.0886 10.0886 k = 0.2547 0.1471 0.4160 ( 5292 PWs) bands (ev): -16.5468 -16.5468 -5.3946 -5.3946 -4.0991 -4.0991 -3.7352 -3.7352 3.1894 3.1894 6.8269 6.8269 7.6705 7.6705 8.8344 8.8344 10.0137 10.0137 k = 0.2476 0.1430 0.4044 ( 5288 PWs) bands (ev): -16.5497 -16.5497 -5.3866 -5.3866 -4.0875 -4.0875 -3.7244 -3.7244 3.1825 3.1825 6.8411 6.8411 7.6517 7.6517 8.8225 8.8225 9.9402 9.9402 k = 0.2406 0.1389 0.3928 ( 5292 PWs) bands (ev): -16.5528 -16.5528 -5.3779 -5.3779 -4.0749 -4.0749 -3.7136 -3.7136 3.1710 3.1710 6.8612 6.8612 7.6366 7.6366 8.8151 8.8151 9.8681 9.8681 k = 0.2335 0.1348 0.3813 ( 5288 PWs) bands (ev): -16.5561 -16.5561 -5.3686 -5.3686 -4.0615 -4.0615 -3.7028 -3.7028 3.1548 3.1548 6.8875 6.8875 7.6252 7.6252 8.8123 8.8123 9.7975 9.7975 k = 0.2264 0.1307 0.3697 ( 5288 PWs) bands (ev): -16.5594 -16.5594 -5.3587 -5.3587 -4.0472 -4.0472 -3.6920 -3.6920 3.1341 3.1341 6.9199 6.9199 7.6176 7.6176 8.8139 8.8139 9.7285 9.7285 k = 0.2193 0.1266 0.3582 ( 5288 PWs) bands (ev): -16.5629 -16.5629 -5.3481 -5.3481 -4.0321 -4.0321 -3.6815 -3.6815 3.1090 3.1090 6.9585 6.9585 7.6137 7.6137 8.8200 8.8200 9.6611 9.6611 k = 0.2123 0.1226 0.3466 ( 5296 PWs) bands (ev): -16.5664 -16.5664 -5.3370 -5.3370 -4.0161 -4.0161 -3.6710 -3.6710 3.0799 3.0799 7.0032 7.0032 7.6135 7.6135 8.8305 8.8305 9.5954 9.5954 k = 0.2052 0.1185 0.3351 ( 5292 PWs) bands (ev): -16.5700 -16.5700 -5.3252 -5.3252 -3.9993 -3.9993 -3.6607 -3.6607 3.0469 3.0469 7.0537 7.0537 7.6171 7.6171 8.8454 8.8454 9.5315 9.5315 k = 0.1981 0.1144 0.3235 ( 5296 PWs) bands (ev): -16.5737 -16.5737 -5.3130 -5.3130 -3.9818 -3.9818 -3.6506 -3.6506 3.0105 3.0105 7.1099 7.1099 7.6244 7.6244 8.8647 8.8648 9.4694 9.4694 k = 0.1910 0.1103 0.3120 ( 5296 PWs) bands (ev): -16.5775 -16.5775 -5.3004 -5.3004 -3.9636 -3.9636 -3.6408 -3.6408 2.9708 2.9708 7.1715 7.1715 7.6355 7.6355 8.8884 8.8884 9.4092 9.4092 k = 0.1840 0.1062 0.3004 ( 5290 PWs) bands (ev): -16.5813 -16.5813 -5.2873 -5.2873 -3.9447 -3.9447 -3.6311 -3.6311 2.9284 2.9284 7.2381 7.2381 7.6501 7.6501 8.9163 8.9163 9.3509 9.3509 k = 0.1769 0.1021 0.2889 ( 5294 PWs) bands (ev): -16.5852 -16.5852 -5.2740 -5.2740 -3.9251 -3.9251 -3.6218 -3.6218 2.8834 2.8834 7.3095 7.3095 7.6684 7.6684 8.9483 8.9483 9.2946 9.2946 k = 0.1698 0.0980 0.2773 ( 5286 PWs) bands (ev): -16.5890 -16.5890 -5.2604 -5.2604 -3.9049 -3.9049 -3.6127 -3.6127 2.8364 2.8364 7.3852 7.3852 7.6902 7.6902 8.9842 8.9842 9.2405 9.2405 k = 0.1627 0.0940 0.2657 ( 5282 PWs) bands (ev): -16.5929 -16.5929 -5.2467 -5.2467 -3.8841 -3.8841 -3.6039 -3.6039 2.7876 2.7876 7.4648 7.4648 7.7154 7.7154 9.0238 9.0238 9.1888 9.1888 k = 0.1557 0.0899 0.2542 ( 5266 PWs) bands (ev): -16.5967 -16.5967 -5.2329 -5.2329 -3.8629 -3.8629 -3.5954 -3.5954 2.7374 2.7374 7.5480 7.5480 7.7440 7.7440 9.0650 9.0650 9.1415 9.1415 k = 0.1486 0.0858 0.2426 ( 5272 PWs) bands (ev): -16.6006 -16.6006 -5.2191 -5.2191 -3.8412 -3.8412 -3.5873 -3.5873 2.6863 2.6863 7.6341 7.6341 7.7758 7.7758 9.0777 9.0777 9.1286 9.1286 k = 0.1415 0.0817 0.2311 ( 5272 PWs) bands (ev): -16.6043 -16.6043 -5.2054 -5.2054 -3.8192 -3.8192 -3.5795 -3.5795 2.6344 2.6344 7.7227 7.7227 7.8107 7.8107 9.0380 9.0380 9.1738 9.1738 k = 0.1344 0.0776 0.2195 ( 5272 PWs) bands (ev): -16.6081 -16.6081 -5.1918 -5.1918 -3.7969 -3.7969 -3.5720 -3.5720 2.5823 2.5823 7.8132 7.8132 7.8484 7.8484 8.9951 8.9951 9.2279 9.2279 k = 0.1274 0.0735 0.2080 ( 5272 PWs) bands (ev): -16.6117 -16.6117 -5.1785 -5.1785 -3.7744 -3.7744 -3.5649 -3.5649 2.5302 2.5302 7.8884 7.8884 7.9054 7.9054 8.9536 8.9536 9.2861 9.2861 k = 0.1203 0.0694 0.1964 ( 5262 PWs) bands (ev): -16.6153 -16.6153 -5.1655 -5.1655 -3.7519 -3.7519 -3.5581 -3.5581 2.4785 2.4785 7.9314 7.9314 7.9974 7.9974 8.9140 8.9140 9.3474 9.3474 k = 0.1132 0.0654 0.1849 ( 5262 PWs) bands (ev): -16.6187 -16.6187 -5.1529 -5.1529 -3.7294 -3.7294 -3.5517 -3.5517 2.4275 2.4275 7.9765 7.9765 8.0890 8.0890 8.8765 8.8765 9.4113 9.4113 k = 0.1061 0.0613 0.1733 ( 5262 PWs) bands (ev): -16.6220 -16.6220 -5.1407 -5.1407 -3.7072 -3.7072 -3.5457 -3.5457 2.3776 2.3776 8.0233 8.0233 8.1788 8.1788 8.8412 8.8412 9.4753 9.4753 k = 0.0991 0.0572 0.1618 ( 5256 PWs) bands (ev): -16.6252 -16.6252 -5.1291 -5.1291 -3.6852 -3.6852 -3.5401 -3.5401 2.3290 2.3290 8.0717 8.0717 8.2654 8.2654 8.8082 8.8082 9.5069 9.5069 k = 0.0920 0.0531 0.1502 ( 5256 PWs) bands (ev): -16.6282 -16.6282 -5.1180 -5.1180 -3.6638 -3.6638 -3.5349 -3.5349 2.2821 2.2821 8.1211 8.1211 8.3468 8.3468 8.7775 8.7775 9.4573 9.4573 k = 0.0849 0.0490 0.1387 ( 5248 PWs) bands (ev): -16.6311 -16.6311 -5.1076 -5.1076 -3.6430 -3.6430 -3.5300 -3.5300 2.2372 2.2372 8.1711 8.1711 8.4207 8.4207 8.7492 8.7492 9.4080 9.4080 k = 0.0778 0.0449 0.1271 ( 5252 PWs) bands (ev): -16.6338 -16.6338 -5.0979 -5.0979 -3.6230 -3.6230 -3.5255 -3.5255 2.1945 2.1945 8.2212 8.2212 8.4844 8.4844 8.7235 8.7235 9.3709 9.3709 k = 0.0708 0.0409 0.1155 ( 5238 PWs) bands (ev): -16.6363 -16.6363 -5.0889 -5.0889 -3.6039 -3.6039 -3.5215 -3.5215 2.1544 2.1544 8.2708 8.2708 8.5350 8.5350 8.7005 8.7005 9.3488 9.3488 k = 0.0637 0.0368 0.1040 ( 5243 PWs) bands (ev): -16.6386 -16.6386 -5.0806 -5.0806 -3.5861 -3.5861 -3.5178 -3.5178 2.1172 2.1172 8.3192 8.3192 8.5704 8.5704 8.6807 8.6807 9.3427 9.3427 k = 0.0566 0.0327 0.0924 ( 5219 PWs) bands (ev): -16.6407 -16.6407 -5.0732 -5.0732 -3.5695 -3.5695 -3.5145 -3.5145 2.0831 2.0831 8.3655 8.3655 8.5901 8.5901 8.6645 8.6645 9.3515 9.3515 k = 0.0495 0.0286 0.0809 ( 5217 PWs) bands (ev): -16.6425 -16.6425 -5.0666 -5.0666 -3.5545 -3.5545 -3.5115 -3.5115 2.0524 2.0524 8.4091 8.4091 8.5961 8.5961 8.6522 8.6522 9.3721 9.3721 k = 0.0425 0.0245 0.0693 ( 5221 PWs) bands (ev): -16.6442 -16.6442 -5.0608 -5.0608 -3.5410 -3.5410 -3.5090 -3.5090 2.0253 2.0253 8.4489 8.4489 8.5929 8.5929 8.6426 8.6426 9.4000 9.4000 k = 0.0354 0.0204 0.0578 ( 5227 PWs) bands (ev): -16.6456 -16.6456 -5.0558 -5.0558 -3.5294 -3.5294 -3.5069 -3.5069 2.0020 2.0020 8.4839 8.4839 8.5855 8.5855 8.6343 8.6343 9.4306 9.4306 k = 0.0283 0.0163 0.0462 ( 5223 PWs) bands (ev): -16.6467 -16.6467 -5.0518 -5.0518 -3.5197 -3.5197 -3.5051 -3.5051 1.9826 1.9826 8.5130 8.5130 8.5773 8.5773 8.6272 8.6272 9.4600 9.4600 k = 0.0212 0.0123 0.0347 ( 5219 PWs) bands (ev): -16.6476 -16.6476 -5.0486 -5.0486 -3.5121 -3.5121 -3.5038 -3.5038 1.9674 1.9674 8.5352 8.5352 8.5699 8.5699 8.6222 8.6222 9.4851 9.4851 k = 0.0142 0.0082 0.0231 ( 5209 PWs) bands (ev): -16.6483 -16.6483 -5.0464 -5.0464 -3.5065 -3.5065 -3.5028 -3.5028 1.9564 1.9564 8.5496 8.5496 8.5642 8.5642 8.6201 8.6201 9.5042 9.5042 k = 0.0071 0.0041 0.0116 ( 5209 PWs) bands (ev): -16.6487 -16.6487 -5.0450 -5.0450 -3.5032 -3.5032 -3.5022 -3.5022 1.9498 1.9498 8.5571 8.5571 8.5605 8.5605 8.6200 8.6200 9.5160 9.5160 k = 0.0000 0.0000 0.0000 ( 5209 PWs) bands (ev): -16.6488 -16.6488 -5.0445 -5.0445 -3.5020 -3.5020 -3.5020 -3.5020 1.9476 1.9476 8.5593 8.5593 8.5593 8.5593 8.6204 8.6204 9.5200 9.5200 k = 0.0000 0.0000 0.0000 ( 5209 PWs) bands (ev): -16.6488 -16.6488 -5.0445 -5.0445 -3.5020 -3.5020 -3.5020 -3.5020 1.9476 1.9476 8.5593 8.5593 8.5593 8.5593 8.6204 8.6204 9.5200 9.5200 k = 0.0116 0.0067 0.0047 ( 5209 PWs) bands (ev): -16.6487 -16.6487 -5.0450 -5.0450 -3.5032 -3.5032 -3.5022 -3.5022 1.9499 1.9499 8.5571 8.5571 8.5605 8.5605 8.6200 8.6200 9.5160 9.5160 k = 0.0233 0.0134 0.0095 ( 5209 PWs) bands (ev): -16.6483 -16.6483 -5.0464 -5.0464 -3.5067 -3.5067 -3.5027 -3.5027 1.9566 1.9566 8.5496 8.5496 8.5642 8.5642 8.6200 8.6200 9.5042 9.5042 k = 0.0349 0.0201 0.0142 ( 5215 PWs) bands (ev): -16.6476 -16.6476 -5.0487 -5.0487 -3.5126 -3.5126 -3.5034 -3.5034 1.9677 1.9677 8.5345 8.5345 8.5701 8.5701 8.6223 8.6223 9.4858 9.4858 k = 0.0465 0.0269 0.0190 ( 5230 PWs) bands (ev): -16.6467 -16.6467 -5.0519 -5.0519 -3.5206 -3.5206 -3.5045 -3.5045 1.9831 1.9831 8.5105 8.5105 8.5783 8.5783 8.6279 8.6279 9.4623 9.4623 k = 0.0581 0.0336 0.0237 ( 5224 PWs) bands (ev): -16.6455 -16.6455 -5.0560 -5.0560 -3.5308 -3.5308 -3.5059 -3.5059 2.0028 2.0028 8.4774 8.4774 8.5884 8.5884 8.6368 8.6368 9.4355 9.4355 k = 0.0698 0.0403 0.0285 ( 5212 PWs) bands (ev): -16.6441 -16.6441 -5.0610 -5.0610 -3.5430 -3.5430 -3.5075 -3.5075 2.0265 2.0265 8.4352 8.4352 8.6003 8.6003 8.6484 8.6484 9.4073 9.4073 k = 0.0814 0.0470 0.0332 ( 5224 PWs) bands (ev): -16.6425 -16.6425 -5.0669 -5.0669 -3.5572 -3.5572 -3.5095 -3.5095 2.0541 2.0541 8.3845 8.3845 8.6135 8.6135 8.6621 8.6621 9.3795 9.3795 k = 0.0930 0.0537 0.0380 ( 5233 PWs) bands (ev): -16.6406 -16.6406 -5.0737 -5.0737 -3.5730 -3.5730 -3.5117 -3.5117 2.0855 2.0855 8.3256 8.3256 8.6277 8.6277 8.6773 8.6773 9.3537 9.3537 k = 0.1047 0.0604 0.0427 ( 5234 PWs) bands (ev): -16.6385 -16.6385 -5.0813 -5.0813 -3.5905 -3.5905 -3.5141 -3.5141 2.1205 2.1205 8.2590 8.2590 8.6423 8.6423 8.6934 8.6934 9.3311 9.3311 k = 0.1163 0.0671 0.0475 ( 5246 PWs) bands (ev): -16.6362 -16.6362 -5.0897 -5.0897 -3.6093 -3.6093 -3.5168 -3.5168 2.1587 2.1587 8.1857 8.1857 8.6566 8.6566 8.7097 8.7097 9.3125 9.3125 k = 0.1279 0.0738 0.0522 ( 5240 PWs) bands (ev): -16.6337 -16.6337 -5.0990 -5.0990 -3.6294 -3.6294 -3.5197 -3.5197 2.2000 2.2000 8.1063 8.1063 8.6700 8.6700 8.7254 8.7254 9.2986 9.2986 k = 0.1395 0.0806 0.0570 ( 5252 PWs) bands (ev): -16.6310 -16.6310 -5.1090 -5.1090 -3.6505 -3.6505 -3.5229 -3.5229 2.2441 2.2441 8.0219 8.0219 8.6817 8.6817 8.7395 8.7395 9.2895 9.2895 k = 0.1512 0.0873 0.0617 ( 5258 PWs) bands (ev): -16.6281 -16.6281 -5.1198 -5.1198 -3.6725 -3.6725 -3.5262 -3.5262 2.2908 2.2908 7.9333 7.9333 8.6907 8.6907 8.7512 8.7512 9.2854 9.2854 k = 0.1628 0.0940 0.0665 ( 5258 PWs) bands (ev): -16.6251 -16.6251 -5.1314 -5.1314 -3.6951 -3.6951 -3.5297 -3.5297 2.3399 2.3399 7.8415 7.8415 8.6962 8.6962 8.7593 8.7593 9.2865 9.2865 k = 0.1744 0.1007 0.0712 ( 5270 PWs) bands (ev): -16.6219 -16.6219 -5.1435 -5.1435 -3.7182 -3.7182 -3.5333 -3.5333 2.3910 2.3910 7.7472 7.7472 8.6976 8.6976 8.7631 8.7631 9.2928 9.2928 k = 0.1860 0.1074 0.0760 ( 5273 PWs) bands (ev): -16.6186 -16.6186 -5.1563 -5.1563 -3.7417 -3.7417 -3.5371 -3.5371 2.4439 2.4439 7.6512 7.6512 8.6942 8.6942 8.7618 8.7618 9.3043 9.3043 k = 0.1977 0.1141 0.0807 ( 5276 PWs) bands (ev): -16.6152 -16.6152 -5.1697 -5.1697 -3.7652 -3.7652 -3.5409 -3.5409 2.4983 2.4983 7.5542 7.5542 8.6858 8.6858 8.7549 8.7549 9.3210 9.3210 k = 0.2093 0.1208 0.0854 ( 5276 PWs) bands (ev): -16.6117 -16.6117 -5.1836 -5.1836 -3.7887 -3.7887 -3.5449 -3.5449 2.5540 2.5540 7.4566 7.4566 8.6724 8.6724 8.7425 8.7425 9.3429 9.3429 k = 0.2209 0.1276 0.0902 ( 5264 PWs) bands (ev): -16.6081 -16.6081 -5.1979 -5.1979 -3.8121 -3.8121 -3.5490 -3.5490 2.6107 2.6107 7.3591 7.3591 8.6543 8.6543 8.7248 8.7248 9.3700 9.3700 k = 0.2326 0.1343 0.0949 ( 5270 PWs) bands (ev): -16.6045 -16.6045 -5.2126 -5.2126 -3.8352 -3.8352 -3.5530 -3.5530 2.6683 2.6683 7.2620 7.2620 8.6322 8.6322 8.7026 8.7026 9.4023 9.4023 k = 0.2442 0.1410 0.0997 ( 5276 PWs) bands (ev): -16.6008 -16.6008 -5.2277 -5.2277 -3.8578 -3.8578 -3.5571 -3.5571 2.7263 2.7263 7.1656 7.1656 8.6065 8.6065 8.6765 8.6765 9.4399 9.4399 k = 0.2558 0.1477 0.1044 ( 5279 PWs) bands (ev): -16.5971 -16.5971 -5.2429 -5.2429 -3.8799 -3.8799 -3.5613 -3.5613 2.7847 2.7847 7.0705 7.0705 8.5782 8.5782 8.6474 8.6474 9.4825 9.4825 k = 0.2674 0.1544 0.1092 ( 5285 PWs) bands (ev): -16.5935 -16.5935 -5.2583 -5.2583 -3.9013 -3.9013 -3.5653 -3.5653 2.8431 2.8431 6.9768 6.9768 8.5479 8.5479 8.6162 8.6162 9.5304 9.5304 k = 0.2791 0.1611 0.1139 ( 5291 PWs) bands (ev): -16.5898 -16.5898 -5.2737 -5.2737 -3.9220 -3.9220 -3.5694 -3.5694 2.9013 2.9013 6.8849 6.8849 8.5162 8.5162 8.5836 8.5836 9.5832 9.5832 k = 0.2907 0.1678 0.1187 ( 5294 PWs) bands (ev): -16.5862 -16.5862 -5.2891 -5.2891 -3.9419 -3.9419 -3.5734 -3.5734 2.9591 2.9591 6.7950 6.7950 8.4839 8.4839 8.5502 8.5502 9.6409 9.6409 k = 0.3023 0.1745 0.1234 ( 5294 PWs) bands (ev): -16.5826 -16.5826 -5.3044 -5.3044 -3.9609 -3.9609 -3.5773 -3.5773 3.0163 3.0163 6.7074 6.7074 8.4514 8.4514 8.5167 8.5167 9.7035 9.7035 k = 0.3140 0.1813 0.1282 ( 5297 PWs) bands (ev): -16.5792 -16.5792 -5.3194 -5.3194 -3.9790 -3.9790 -3.5811 -3.5811 3.0726 3.0726 6.6223 6.6223 8.4191 8.4191 8.4835 8.4835 9.7706 9.7706 k = 0.3256 0.1880 0.1329 ( 5303 PWs) bands (ev): -16.5758 -16.5758 -5.3342 -5.3342 -3.9961 -3.9961 -3.5847 -3.5847 3.1278 3.1278 6.5400 6.5400 8.3875 8.3875 8.4511 8.4511 9.8421 9.8421 k = 0.3372 0.1947 0.1377 ( 5303 PWs) bands (ev): -16.5726 -16.5726 -5.3485 -5.3485 -4.0122 -4.0122 -3.5883 -3.5883 3.1816 3.1816 6.4607 6.4607 8.3569 8.3569 8.4197 8.4197 9.9176 9.9176 k = 0.3488 0.2014 0.1424 ( 5291 PWs) bands (ev): -16.5695 -16.5695 -5.3622 -5.3622 -4.0273 -4.0273 -3.5916 -3.5916 3.2339 3.2339 6.3847 6.3847 8.3276 8.3276 8.3896 8.3896 9.9968 9.9968 k = 0.3605 0.2081 0.1472 ( 5291 PWs) bands (ev): -16.5665 -16.5665 -5.3754 -5.3754 -4.0412 -4.0412 -3.5948 -3.5948 3.2842 3.2842 6.3123 6.3123 8.2997 8.2997 8.3611 8.3611 10.0792 10.0792 k = 0.3721 0.2148 0.1519 ( 5294 PWs) bands (ev): -16.5637 -16.5637 -5.3879 -5.3879 -4.0541 -4.0541 -3.5978 -3.5978 3.3325 3.3325 6.2437 6.2437 8.2736 8.2736 8.3344 8.3344 10.1642 10.1642 k = 0.3837 0.2215 0.1567 ( 5291 PWs) bands (ev): -16.5611 -16.5611 -5.3996 -5.3996 -4.0659 -4.0659 -3.6006 -3.6006 3.3782 3.3782 6.1793 6.1793 8.2492 8.2492 8.3095 8.3095 10.2512 10.2512 k = 0.3953 0.2283 0.1614 ( 5300 PWs) bands (ev): -16.5587 -16.5587 -5.4105 -5.4105 -4.0766 -4.0766 -3.6032 -3.6032 3.4212 3.4212 6.1194 6.1194 8.2269 8.2269 8.2868 8.2868 10.3391 10.3391 k = 0.4070 0.2350 0.1661 ( 5294 PWs) bands (ev): -16.5565 -16.5565 -5.4204 -5.4204 -4.0862 -4.0862 -3.6055 -3.6055 3.4610 3.4610 6.0644 6.0644 8.2067 8.2067 8.2661 8.2661 10.4268 10.4268 k = 0.4186 0.2417 0.1709 ( 5288 PWs) bands (ev): -16.5546 -16.5546 -5.4293 -5.4293 -4.0946 -4.0946 -3.6076 -3.6076 3.4974 3.4974 6.0145 6.0145 8.1886 8.1886 8.2477 8.2477 10.5130 10.5130 k = 0.4302 0.2484 0.1756 ( 5282 PWs) bands (ev): -16.5529 -16.5529 -5.4372 -5.4372 -4.1019 -4.1019 -3.6094 -3.6094 3.5300 3.5300 5.9703 5.9703 8.1728 8.1728 8.2317 8.2317 10.5959 10.5959 k = 0.4419 0.2551 0.1804 ( 5276 PWs) bands (ev): -16.5514 -16.5514 -5.4439 -5.4439 -4.1081 -4.1081 -3.6110 -3.6110 3.5583 3.5583 5.9321 5.9321 8.1593 8.1593 8.2180 8.2180 10.6733 10.6733 k = 0.4535 0.2618 0.1851 ( 5270 PWs) bands (ev): -16.5502 -16.5502 -5.4495 -5.4495 -4.1132 -4.1132 -3.6122 -3.6122 3.5821 3.5821 5.9002 5.9002 8.1483 8.1483 8.2067 8.2067 10.7427 10.7427 k = 0.4651 0.2685 0.1899 ( 5276 PWs) bands (ev): -16.5492 -16.5492 -5.4539 -5.4539 -4.1171 -4.1171 -3.6133 -3.6133 3.6010 3.6010 5.8750 5.8750 8.1396 8.1396 8.1979 8.1979 10.8012 10.8012 k = 0.4767 0.2752 0.1946 ( 5285 PWs) bands (ev): -16.5486 -16.5486 -5.4570 -5.4570 -4.1199 -4.1199 -3.6140 -3.6140 3.6147 3.6147 5.8567 5.8567 8.1334 8.1334 8.1916 8.1916 10.8459 10.8459 k = 0.4884 0.2820 0.1994 ( 5261 PWs) bands (ev): -16.5481 -16.5481 -5.4589 -5.4589 -4.1216 -4.1216 -3.6144 -3.6144 3.6230 3.6230 5.8457 5.8457 8.1297 8.1297 8.1878 8.1878 10.8741 10.8741 k = 0.5000 0.2887 0.2041 ( 5252 PWs) bands (ev): -16.5480 -16.5480 -5.4595 -5.4595 -4.1222 -4.1222 -3.6146 -3.6146 3.6258 3.6258 5.8420 5.8420 8.1284 8.1284 8.1865 8.1865 10.8837 10.8837 k = 0.5000 0.2887 0.2041 ( 5252 PWs) bands (ev): -16.5480 -16.5480 -5.4595 -5.4595 -4.1222 -4.1222 -3.6146 -3.6146 3.6258 3.6258 5.8420 5.8420 8.1284 8.1284 8.1865 8.1865 10.8837 10.8837 k = 0.5040 0.2770 0.2107 ( 5260 PWs) bands (ev): -16.5479 -16.5479 -5.4595 -5.4595 -4.1223 -4.1223 -3.6152 -3.6152 3.6240 3.6240 5.8449 5.8449 8.1295 8.1295 8.1878 8.1878 10.8786 10.8786 k = 0.5081 0.2654 0.2173 ( 5276 PWs) bands (ev): -16.5478 -16.5478 -5.4592 -5.4592 -4.1227 -4.1227 -3.6172 -3.6172 3.6184 3.6184 5.8535 5.8535 8.1326 8.1326 8.1917 8.1917 10.8640 10.8640 k = 0.5121 0.2538 0.2239 ( 5275 PWs) bands (ev): -16.5474 -16.5474 -5.4588 -5.4588 -4.1234 -4.1234 -3.6204 -3.6204 3.6092 3.6092 5.8679 5.8679 8.1370 8.1370 8.1989 8.1989 10.8423 10.8423 k = 0.5161 0.2421 0.2305 ( 5278 PWs) bands (ev): -16.5470 -16.5470 -5.4582 -5.4582 -4.1244 -4.1244 -3.6249 -3.6249 3.5965 3.5965 5.8879 5.8879 8.1416 8.1416 8.2102 8.2102 10.8160 10.8160 k = 0.5202 0.2305 0.2370 ( 5278 PWs) bands (ev): -16.5465 -16.5465 -5.4575 -5.4575 -4.1256 -4.1256 -3.6306 -3.6306 3.5804 3.5804 5.9133 5.9133 8.1455 8.1455 8.2263 8.2263 10.7877 10.7877 k = 0.5242 0.2188 0.2436 ( 5283 PWs) bands (ev): -16.5458 -16.5458 -5.4567 -5.4567 -4.1271 -4.1271 -3.6375 -3.6375 3.5612 3.5612 5.9441 5.9441 8.1481 8.1481 8.2476 8.2476 10.7595 10.7595 k = 0.5282 0.2072 0.2502 ( 5287 PWs) bands (ev): -16.5451 -16.5451 -5.4558 -5.4558 -4.1287 -4.1287 -3.6454 -3.6454 3.5390 3.5390 5.9799 5.9799 8.1491 8.1491 8.2739 8.2739 10.7327 10.7327 k = 0.5323 0.1956 0.2568 ( 5287 PWs) bands (ev): -16.5442 -16.5442 -5.4548 -5.4548 -4.1306 -4.1306 -3.6543 -3.6543 3.5142 3.5142 6.0206 6.0206 8.1485 8.1485 8.3050 8.3050 10.7085 10.7085 k = 0.5363 0.1839 0.2634 ( 5289 PWs) bands (ev): -16.5432 -16.5432 -5.4537 -5.4537 -4.1326 -4.1326 -3.6640 -3.6640 3.4869 3.4869 6.0658 6.0658 8.1463 8.1463 8.3406 8.3406 10.6874 10.6874 k = 0.5403 0.1723 0.2700 ( 5287 PWs) bands (ev): -16.5422 -16.5422 -5.4526 -5.4526 -4.1347 -4.1347 -3.6746 -3.6746 3.4575 3.4575 6.1151 6.1151 8.1425 8.1425 8.3805 8.3805 10.6695 10.6695 k = 0.5444 0.1606 0.2766 ( 5291 PWs) bands (ev): -16.5411 -16.5411 -5.4515 -5.4515 -4.1370 -4.1370 -3.6858 -3.6858 3.4263 3.4263 6.1683 6.1683 8.1372 8.1372 8.4245 8.4245 10.6547 10.6547 k = 0.5484 0.1490 0.2831 ( 5291 PWs) bands (ev): -16.5399 -16.5399 -5.4504 -5.4504 -4.1393 -4.1393 -3.6976 -3.6976 3.3935 3.3935 6.2248 6.2248 8.1307 8.1307 8.4724 8.4724 10.6425 10.6425 k = 0.5524 0.1374 0.2897 ( 5295 PWs) bands (ev): -16.5386 -16.5386 -5.4494 -5.4494 -4.1416 -4.1416 -3.7098 -3.7098 3.3594 3.3594 6.2841 6.2841 8.1231 8.1231 8.5241 8.5241 10.6323 10.6323 k = 0.5565 0.1257 0.2963 ( 5297 PWs) bands (ev): -16.5373 -16.5373 -5.4484 -5.4484 -4.1439 -4.1439 -3.7223 -3.7223 3.3243 3.3243 6.3456 6.3456 8.1149 8.1149 8.5792 8.5792 10.6230 10.6230 k = 0.5605 0.1141 0.3029 ( 5297 PWs) bands (ev): -16.5360 -16.5360 -5.4475 -5.4475 -4.1462 -4.1462 -3.7349 -3.7349 3.2885 3.2885 6.4087 6.4087 8.1068 8.1068 8.6377 8.6377 10.6136 10.6136 k = 0.5645 0.1024 0.3095 ( 5297 PWs) bands (ev): -16.5346 -16.5346 -5.4467 -5.4467 -4.1484 -4.1484 -3.7477 -3.7477 3.2522 3.2522 6.4724 6.4724 8.0993 8.0993 8.6992 8.6992 10.6031 10.6031 k = 0.5685 0.0908 0.3161 ( 5293 PWs) bands (ev): -16.5332 -16.5332 -5.4461 -5.4461 -4.1505 -4.1505 -3.7604 -3.7604 3.2156 3.2156 6.5360 6.5360 8.0933 8.0933 8.7635 8.7635 10.5905 10.5905 k = 0.5726 0.0792 0.3226 ( 5295 PWs) bands (ev): -16.5318 -16.5318 -5.4457 -5.4457 -4.1525 -4.1525 -3.7729 -3.7729 3.1790 3.1790 6.5983 6.5983 8.0898 8.0898 8.8304 8.8304 10.5750 10.5750 k = 0.5766 0.0675 0.3292 ( 5290 PWs) bands (ev): -16.5304 -16.5304 -5.4454 -5.4454 -4.1543 -4.1543 -3.7851 -3.7851 3.1426 3.1426 6.6583 6.6583 8.0897 8.0897 8.8994 8.8994 10.5562 10.5562 k = 0.5806 0.0559 0.3358 ( 5289 PWs) bands (ev): -16.5290 -16.5290 -5.4453 -5.4453 -4.1559 -4.1559 -3.7968 -3.7968 3.1066 3.1066 6.7147 6.7147 8.0941 8.0941 8.9702 8.9702 10.5339 10.5339 k = 0.5847 0.0442 0.3424 ( 5292 PWs) bands (ev): -16.5277 -16.5277 -5.4454 -5.4454 -4.1574 -4.1574 -3.8081 -3.8081 3.0711 3.0711 6.7664 6.7664 8.1040 8.1040 9.0424 9.0424 10.5085 10.5085 k = 0.5887 0.0326 0.3490 ( 5296 PWs) bands (ev): -16.5263 -16.5263 -5.4456 -5.4456 -4.1586 -4.1586 -3.8187 -3.8187 3.0365 3.0365 6.8123 6.8123 8.1202 8.1202 9.1155 9.1155 10.4805 10.4805 k = 0.5927 0.0210 0.3556 ( 5298 PWs) bands (ev): -16.5251 -16.5251 -5.4460 -5.4460 -4.1597 -4.1597 -3.8286 -3.8286 3.0027 3.0027 6.8515 6.8515 8.1431 8.1431 9.1890 9.1890 10.4507 10.4507 k = 0.5968 0.0093 0.3622 ( 5292 PWs) bands (ev): -16.5239 -16.5239 -5.4466 -5.4466 -4.1605 -4.1605 -3.8376 -3.8376 2.9700 2.9700 6.8835 6.8835 8.1728 8.1728 9.2623 9.2623 10.4202 10.4202 k = 0.6008-0.0023 0.3687 ( 5286 PWs) bands (ev): -16.5228 -16.5228 -5.4473 -5.4473 -4.1610 -4.1610 -3.8458 -3.8458 2.9385 2.9385 6.9081 6.9081 8.2089 8.2089 9.3346 9.3346 10.3900 10.3900 k = 0.6048-0.0140 0.3753 ( 5288 PWs) bands (ev): -16.5218 -16.5218 -5.4481 -5.4481 -4.1614 -4.1614 -3.8530 -3.8530 2.9084 2.9084 6.9256 6.9256 8.2502 8.2502 9.4054 9.4054 10.3613 10.3613 k = 0.6089-0.0256 0.3819 ( 5286 PWs) bands (ev): -16.5209 -16.5209 -5.4489 -5.4489 -4.1615 -4.1615 -3.8592 -3.8592 2.8796 2.8796 6.9366 6.9366 8.2954 8.2954 9.4738 9.4738 10.3352 10.3352 k = 0.6129-0.0372 0.3885 ( 5292 PWs) bands (ev): -16.5201 -16.5201 -5.4498 -5.4498 -4.1614 -4.1614 -3.8644 -3.8644 2.8524 2.8524 6.9420 6.9420 8.3426 8.3426 9.5391 9.5391 10.3129 10.3129 k = 0.6169-0.0489 0.3951 ( 5294 PWs) bands (ev): -16.5194 -16.5194 -5.4507 -5.4507 -4.1611 -4.1611 -3.8685 -3.8685 2.8267 2.8267 6.9427 6.9427 8.3897 8.3897 9.6007 9.6007 10.2953 10.2953 k = 0.6210-0.0605 0.4017 ( 5292 PWs) bands (ev): -16.5189 -16.5189 -5.4515 -5.4515 -4.1606 -4.1606 -3.8715 -3.8715 2.8028 2.8028 6.9396 6.9396 8.4349 8.4349 9.6578 9.6578 10.2833 10.2833 k = 0.6250-0.0722 0.4082 ( 5308 PWs) bands (ev): -16.5185 -16.5185 -5.4522 -5.4522 -4.1598 -4.1598 -3.8733 -3.8733 2.7805 2.7805 6.9337 6.9337 8.4760 8.4760 9.7100 9.7100 10.2775 10.2775 k = 0.6250-0.0722 0.4082 ( 5308 PWs) bands (ev): -16.5185 -16.5185 -5.4522 -5.4522 -4.1598 -4.1598 -3.8733 -3.8733 2.7805 2.7805 6.9337 6.9337 8.4760 8.4760 9.7100 9.7100 10.2775 10.2775 k = 0.6181-0.0682 0.4196 ( 5299 PWs) bands (ev): -16.5184 -16.5184 -5.4522 -5.4522 -4.1596 -4.1596 -3.8739 -3.8739 2.7808 2.7808 6.9367 6.9367 8.4724 8.4724 9.6899 9.6899 10.3007 10.3007 k = 0.6111-0.0642 0.4309 ( 5295 PWs) bands (ev): -16.5184 -16.5184 -5.4521 -5.4521 -4.1588 -4.1588 -3.8756 -3.8756 2.7818 2.7818 6.9455 6.9455 8.4618 8.4618 9.6372 9.6372 10.3624 10.3624 k = 0.6042-0.0601 0.4423 ( 5293 PWs) bands (ev): -16.5183 -16.5183 -5.4521 -5.4521 -4.1575 -4.1575 -3.8785 -3.8785 2.7834 2.7834 6.9602 6.9602 8.4444 8.4444 9.5662 9.5662 10.4485 10.4485 k = 0.5972-0.0561 0.4536 ( 5293 PWs) bands (ev): -16.5182 -16.5182 -5.4519 -5.4519 -4.1557 -4.1557 -3.8823 -3.8823 2.7856 2.7856 6.9807 6.9807 8.4205 8.4205 9.4867 9.4867 10.5488 10.5488 k = 0.5903-0.0521 0.4649 ( 5288 PWs) bands (ev): -16.5180 -16.5180 -5.4518 -5.4518 -4.1534 -4.1534 -3.8872 -3.8872 2.7882 2.7882 7.0069 7.0069 8.3906 8.3906 9.4043 9.4043 10.6576 10.6576 k = 0.5833-0.0481 0.4763 ( 5279 PWs) bands (ev): -16.5178 -16.5178 -5.4516 -5.4516 -4.1507 -4.1507 -3.8929 -3.8929 2.7913 2.7913 7.0387 7.0387 8.3553 8.3553 9.3222 9.3222 10.7714 10.7714 k = 0.5764-0.0441 0.4876 ( 5289 PWs) bands (ev): -16.5176 -16.5176 -5.4515 -5.4515 -4.1476 -4.1476 -3.8993 -3.8993 2.7947 2.7947 7.0759 7.0759 8.3152 8.3152 9.2419 9.2419 10.8879 10.8879 k = 0.5694-0.0401 0.4990 ( 5301 PWs) bands (ev): -16.5174 -16.5174 -5.4513 -5.4513 -4.1441 -4.1441 -3.9064 -3.9064 2.7983 2.7983 7.1182 7.1182 8.2710 8.2710 9.1648 9.1648 11.0055 11.0055 k = 0.5625-0.0361 0.5103 ( 5303 PWs) bands (ev): -16.5172 -16.5172 -5.4511 -5.4511 -4.1404 -4.1404 -3.9139 -3.9139 2.8020 2.8020 7.1654 7.1654 8.2233 8.2233 9.0916 9.0916 11.1223 11.1223 k = 0.5556-0.0321 0.5217 ( 5293 PWs) bands (ev): -16.5169 -16.5169 -5.4510 -5.4510 -4.1365 -4.1365 -3.9216 -3.9216 2.8057 2.8057 7.2171 7.2171 8.1726 8.1726 9.0230 9.0230 11.2363 11.2363 k = 0.5486-0.0281 0.5330 ( 5295 PWs) bands (ev): -16.5167 -16.5167 -5.4508 -5.4508 -4.1325 -4.1325 -3.9294 -3.9294 2.8093 2.8093 7.2728 7.2728 8.1197 8.1197 8.9596 8.9596 11.3453 11.3453 k = 0.5417-0.0241 0.5443 ( 5296 PWs) bands (ev): -16.5164 -16.5164 -5.4507 -5.4507 -4.1285 -4.1285 -3.9370 -3.9370 2.8127 2.8127 7.3319 7.3319 8.0652 8.0652 8.9019 8.9019 11.4461 11.4461 k = 0.5347-0.0200 0.5557 ( 5284 PWs) bands (ev): -16.5162 -16.5162 -5.4506 -5.4506 -4.1247 -4.1247 -3.9441 -3.9441 2.8157 2.8157 7.3936 7.3936 8.0095 8.0095 8.8506 8.8506 11.5353 11.5353 k = 0.5278-0.0160 0.5670 ( 5281 PWs) bands (ev): -16.5160 -16.5160 -5.4505 -5.4505 -4.1213 -4.1213 -3.9505 -3.9505 2.8184 2.8184 7.4568 7.4568 7.9535 7.9535 8.8064 8.8064 11.6092 11.6092 k = 0.5208-0.0120 0.5784 ( 5271 PWs) bands (ev): -16.5158 -16.5158 -5.4505 -5.4505 -4.1183 -4.1183 -3.9559 -3.9559 2.8205 2.8205 7.5199 7.5199 7.8979 7.8979 8.7702 8.7702 11.6648 11.6648 k = 0.5139-0.0080 0.5897 ( 5264 PWs) bands (ev): -16.5157 -16.5157 -5.4505 -5.4505 -4.1161 -4.1161 -3.9600 -3.9600 2.8221 2.8221 7.5805 7.5805 7.8444 7.8444 8.7428 8.7428 11.7015 11.7015 k = 0.5069-0.0040 0.6010 ( 5268 PWs) bands (ev): -16.5156 -16.5156 -5.4505 -5.4505 -4.1148 -4.1148 -3.9625 -3.9625 2.8230 2.8230 7.6327 7.6327 7.7975 7.7975 8.7255 8.7255 11.7210 11.7210 k = 0.5000-0.0000 0.6124 ( 5268 PWs) bands (ev): -16.5156 -16.5156 -5.4505 -5.4505 -4.1143 -4.1143 -3.9634 -3.9634 2.8234 2.8234 7.6576 7.6576 7.7746 7.7746 8.7195 8.7195 11.7266 11.7266 k = 0.5000-0.0000 0.6124 ( 5268 PWs) bands (ev): -16.5156 -16.5156 -5.4505 -5.4505 -4.1143 -4.1143 -3.9634 -3.9634 2.8234 2.8234 7.6576 7.6576 7.7746 7.7746 8.7195 8.7195 11.7266 11.7266 k = 0.5000 0.0082 0.6007 ( 5268 PWs) bands (ev): -16.5156 -16.5156 -5.4504 -5.4504 -4.1149 -4.1149 -3.9623 -3.9623 2.8247 2.8247 7.6544 7.6544 7.7713 7.7713 8.7260 8.7260 11.7167 11.7167 k = 0.5000 0.0165 0.5890 ( 5272 PWs) bands (ev): -16.5158 -16.5158 -5.4502 -5.4502 -4.1165 -4.1165 -3.9590 -3.9590 2.8288 2.8288 7.6431 7.6431 7.7637 7.7637 8.7447 8.7447 11.6882 11.6882 k = 0.5000 0.0247 0.5774 ( 5280 PWs) bands (ev): -16.5162 -16.5162 -5.4499 -5.4499 -4.1191 -4.1191 -3.9538 -3.9538 2.8357 2.8357 7.6199 7.6199 7.7573 7.7573 8.7735 8.7735 11.6441 11.6441 k = 0.5000 0.0330 0.5657 ( 5280 PWs) bands (ev): -16.5166 -16.5166 -5.4495 -5.4495 -4.1224 -4.1224 -3.9468 -3.9468 2.8452 2.8452 7.5829 7.5829 7.7563 7.7563 8.8097 8.8097 11.5866 11.5866 k = 0.5000 0.0412 0.5541 ( 5278 PWs) bands (ev): -16.5172 -16.5172 -5.4489 -5.4489 -4.1260 -4.1260 -3.9384 -3.9384 2.8573 2.8573 7.5340 7.5340 7.7611 7.7611 8.8501 8.8501 11.5142 11.5142 k = 0.5000 0.0495 0.5424 ( 5286 PWs) bands (ev): -16.5179 -16.5179 -5.4484 -5.4484 -4.1299 -4.1299 -3.9288 -3.9288 2.8720 2.8720 7.4762 7.4762 7.7705 7.7705 8.8918 8.8918 11.4201 11.4201 k = 0.5000 0.0577 0.5307 ( 5282 PWs) bands (ev): -16.5187 -16.5187 -5.4478 -5.4478 -4.1337 -4.1337 -3.9181 -3.9181 2.8893 2.8893 7.4119 7.4119 7.7835 7.7835 8.9319 8.9319 11.3106 11.3106 k = 0.5000 0.0660 0.5191 ( 5278 PWs) bands (ev): -16.5196 -16.5196 -5.4471 -5.4471 -4.1373 -4.1373 -3.9066 -3.9066 2.9089 2.9089 7.3432 7.3432 7.7993 7.7993 8.9677 8.9677 11.2032 11.2032 k = 0.5000 0.0742 0.5074 ( 5276 PWs) bands (ev): -16.5206 -16.5206 -5.4465 -5.4465 -4.1406 -4.1406 -3.8945 -3.8945 2.9308 2.9308 7.2713 7.2713 7.8174 7.8174 8.9966 8.9966 11.1071 11.1071 k = 0.5000 0.0825 0.4957 ( 5280 PWs) bands (ev): -16.5217 -16.5217 -5.4459 -5.4459 -4.1435 -4.1435 -3.8817 -3.8817 2.9550 2.9550 7.1970 7.1970 7.8374 7.8374 9.0162 9.0162 11.0268 11.0268 k = 0.5000 0.0907 0.4841 ( 5280 PWs) bands (ev): -16.5229 -16.5229 -5.4455 -5.4455 -4.1459 -4.1459 -3.8686 -3.8686 2.9812 2.9812 7.1212 7.1212 7.8591 7.8591 9.0245 9.0245 10.9648 10.9648 k = 0.5000 0.0990 0.4724 ( 5282 PWs) bands (ev): -16.5242 -16.5242 -5.4451 -5.4451 -4.1478 -4.1478 -3.8550 -3.8550 3.0093 3.0093 7.0444 7.0444 7.8820 7.8820 9.0204 9.0204 10.9222 10.9222 k = 0.5000 0.1072 0.4607 ( 5282 PWs) bands (ev): -16.5255 -16.5255 -5.4448 -5.4448 -4.1492 -4.1492 -3.8412 -3.8412 3.0391 3.0391 6.9670 6.9670 7.9058 7.9058 9.0036 9.0036 10.8992 10.8992 k = 0.5000 0.1155 0.4491 ( 5284 PWs) bands (ev): -16.5268 -16.5268 -5.4447 -5.4447 -4.1500 -4.1500 -3.8271 -3.8271 3.0705 3.0705 6.8895 6.8895 7.9302 7.9302 8.9747 8.9747 10.8938 10.8938 k = 0.5000 0.1237 0.4374 ( 5286 PWs) bands (ev): -16.5282 -16.5282 -5.4447 -5.4447 -4.1503 -4.1503 -3.8129 -3.8129 3.1033 3.1033 6.8122 6.8122 7.9549 7.9549 8.9355 8.9355 10.8968 10.8968 k = 0.5000 0.1320 0.4257 ( 5286 PWs) bands (ev): -16.5297 -16.5297 -5.4448 -5.4448 -4.1502 -4.1502 -3.7986 -3.7986 3.1372 3.1372 6.7354 6.7354 7.9793 7.9793 8.8880 8.8880 10.8717 10.8717 k = 0.5000 0.1402 0.4141 ( 5284 PWs) bands (ev): -16.5311 -16.5311 -5.4452 -5.4452 -4.1496 -4.1496 -3.7842 -3.7842 3.1720 3.1720 6.6596 6.6596 8.0033 8.0033 8.8344 8.8344 10.8308 10.8308 k = 0.5000 0.1485 0.4024 ( 5286 PWs) bands (ev): -16.5326 -16.5326 -5.4457 -5.4457 -4.1486 -4.1486 -3.7699 -3.7699 3.2075 3.2075 6.5850 6.5850 8.0263 8.0263 8.7771 8.7771 10.7920 10.7920 k = 0.5000 0.1567 0.3908 ( 5284 PWs) bands (ev): -16.5340 -16.5340 -5.4463 -5.4463 -4.1472 -4.1472 -3.7557 -3.7557 3.2434 3.2434 6.5119 6.5119 8.0481 8.0481 8.7178 8.7178 10.7580 10.7580 k = 0.5000 0.1650 0.3791 ( 5284 PWs) bands (ev): -16.5355 -16.5355 -5.4471 -5.4471 -4.1456 -4.1456 -3.7417 -3.7417 3.2795 3.2795 6.4409 6.4409 8.0682 8.0682 8.6582 8.6582 10.7296 10.7296 k = 0.5000 0.1732 0.3674 ( 5290 PWs) bands (ev): -16.5369 -16.5369 -5.4480 -5.4480 -4.1437 -4.1437 -3.7279 -3.7279 3.3154 3.3154 6.3721 6.3721 8.0864 8.0864 8.5997 8.5997 10.7073 10.7073 k = 0.5000 0.1815 0.3558 ( 5282 PWs) bands (ev): -16.5382 -16.5382 -5.4490 -5.4490 -4.1417 -4.1417 -3.7145 -3.7145 3.3508 3.3508 6.3060 6.3060 8.1025 8.1025 8.5431 8.5431 10.6915 10.6915 k = 0.5000 0.1897 0.3441 ( 5286 PWs) bands (ev): -16.5395 -16.5395 -5.4501 -5.4501 -4.1395 -4.1395 -3.7015 -3.7015 3.3854 3.3854 6.2430 6.2430 8.1161 8.1161 8.4893 8.4893 10.6823 10.6823 k = 0.5000 0.1979 0.3324 ( 5288 PWs) bands (ev): -16.5408 -16.5408 -5.4512 -5.4512 -4.1373 -4.1373 -3.6891 -3.6891 3.4189 3.4189 6.1834 6.1834 8.1274 8.1274 8.4389 8.4389 10.6798 10.6798 k = 0.5000 0.2062 0.3208 ( 5286 PWs) bands (ev): -16.5419 -16.5419 -5.4524 -5.4524 -4.1351 -4.1351 -3.6773 -3.6773 3.4510 3.4510 6.1276 6.1276 8.1361 8.1361 8.3924 8.3924 10.6839 10.6839 k = 0.5000 0.2144 0.3091 ( 5282 PWs) bands (ev): -16.5430 -16.5430 -5.4535 -5.4535 -4.1329 -4.1329 -3.6663 -3.6663 3.4813 3.4813 6.0759 6.0759 8.1424 8.1424 8.3500 8.3500 10.6943 10.6943 k = 0.5000 0.2227 0.2974 ( 5288 PWs) bands (ev): -16.5440 -16.5440 -5.4546 -5.4546 -4.1309 -4.1309 -3.6560 -3.6560 3.5095 3.5095 6.0286 6.0286 8.1463 8.1463 8.3122 8.3122 10.7105 10.7105 k = 0.5000 0.2309 0.2858 ( 5288 PWs) bands (ev): -16.5449 -16.5449 -5.4556 -5.4556 -4.1290 -4.1290 -3.6468 -3.6468 3.5353 3.5353 5.9861 5.9861 8.1481 8.1481 8.2792 8.2792 10.7318 10.7318 k = 0.5000 0.2392 0.2741 ( 5286 PWs) bands (ev): -16.5457 -16.5457 -5.4566 -5.4566 -4.1273 -4.1273 -3.6385 -3.6385 3.5583 3.5583 5.9487 5.9487 8.1478 8.1478 8.2512 8.2512 10.7571 10.7572 k = 0.5000 0.2474 0.2624 ( 5286 PWs) bands (ev): -16.5464 -16.5464 -5.4575 -5.4575 -4.1258 -4.1258 -3.6314 -3.6314 3.5784 3.5784 5.9166 5.9166 8.1457 8.1457 8.2286 8.2286 10.7850 10.7850 k = 0.5000 0.2557 0.2508 ( 5282 PWs) bands (ev): -16.5470 -16.5470 -5.4582 -5.4582 -4.1245 -4.1245 -3.6254 -3.6254 3.5951 3.5951 5.8900 5.8900 8.1420 8.1420 8.2115 8.2115 10.8137 10.8137 k = 0.5000 0.2639 0.2391 ( 5280 PWs) bands (ev): -16.5474 -16.5474 -5.4588 -5.4588 -4.1235 -4.1235 -3.6207 -3.6207 3.6084 3.6084 5.8691 5.8691 8.1373 8.1373 8.1995 8.1995 10.8407 10.8407 k = 0.5000 0.2722 0.2275 ( 5282 PWs) bands (ev): -16.5477 -16.5477 -5.4592 -5.4592 -4.1228 -4.1228 -3.6173 -3.6173 3.6180 3.6180 5.8541 5.8541 8.1328 8.1328 8.1919 8.1919 10.8632 10.8632 k = 0.5000 0.2804 0.2158 ( 5260 PWs) bands (ev): -16.5479 -16.5479 -5.4595 -5.4595 -4.1223 -4.1223 -3.6152 -3.6152 3.6239 3.6239 5.8450 5.8450 8.1296 8.1296 8.1878 8.1878 10.8783 10.8783 k = 0.5000 0.2887 0.2041 ( 5252 PWs) bands (ev): -16.5480 -16.5480 -5.4595 -5.4595 -4.1222 -4.1222 -3.6146 -3.6146 3.6258 3.6258 5.8420 5.8420 8.1284 8.1284 8.1865 8.1865 10.8837 10.8837 k = 0.5000 0.2887 0.2041 ( 5252 PWs) bands (ev): -16.5480 -16.5480 -5.4595 -5.4595 -4.1222 -4.1222 -3.6146 -3.6146 3.6258 3.6258 5.8420 5.8420 8.1284 8.1284 8.1865 8.1865 10.8837 10.8837 k = 0.4960 0.2863 0.2173 ( 5260 PWs) bands (ev): -16.5479 -16.5479 -5.4595 -5.4595 -4.1223 -4.1223 -3.6152 -3.6152 3.6239 3.6240 5.8449 5.8449 8.1295 8.1295 8.1878 8.1878 10.8786 10.8786 k = 0.4919 0.2840 0.2305 ( 5276 PWs) bands (ev): -16.5478 -16.5478 -5.4592 -5.4592 -4.1227 -4.1227 -3.6172 -3.6172 3.6184 3.6184 5.8535 5.8535 8.1326 8.1326 8.1917 8.1917 10.8640 10.8640 k = 0.4879 0.2817 0.2436 ( 5275 PWs) bands (ev): -16.5474 -16.5474 -5.4588 -5.4588 -4.1234 -4.1234 -3.6204 -3.6204 3.6092 3.6092 5.8679 5.8679 8.1370 8.1370 8.1989 8.1989 10.8423 10.8423 k = 0.4839 0.2794 0.2568 ( 5278 PWs) bands (ev): -16.5470 -16.5470 -5.4582 -5.4582 -4.1244 -4.1244 -3.6249 -3.6249 3.5965 3.5965 5.8879 5.8879 8.1416 8.1416 8.2102 8.2102 10.8160 10.8160 k = 0.4798 0.2770 0.2700 ( 5278 PWs) bands (ev): -16.5465 -16.5465 -5.4575 -5.4575 -4.1256 -4.1256 -3.6306 -3.6306 3.5804 3.5804 5.9133 5.9133 8.1455 8.1455 8.2263 8.2263 10.7877 10.7877 k = 0.4758 0.2747 0.2831 ( 5283 PWs) bands (ev): -16.5458 -16.5458 -5.4567 -5.4567 -4.1271 -4.1271 -3.6375 -3.6375 3.5612 3.5612 5.9441 5.9441 8.1481 8.1481 8.2476 8.2476 10.7595 10.7595 k = 0.4718 0.2724 0.2963 ( 5287 PWs) bands (ev): -16.5451 -16.5451 -5.4558 -5.4558 -4.1287 -4.1287 -3.6454 -3.6454 3.5390 3.5390 5.9799 5.9799 8.1491 8.1491 8.2739 8.2739 10.7327 10.7327 k = 0.4677 0.2701 0.3095 ( 5287 PWs) bands (ev): -16.5442 -16.5442 -5.4548 -5.4548 -4.1306 -4.1306 -3.6543 -3.6543 3.5142 3.5142 6.0206 6.0206 8.1485 8.1485 8.3050 8.3050 10.7085 10.7085 k = 0.4637 0.2677 0.3226 ( 5289 PWs) bands (ev): -16.5432 -16.5432 -5.4537 -5.4537 -4.1326 -4.1326 -3.6640 -3.6640 3.4869 3.4869 6.0658 6.0658 8.1463 8.1463 8.3406 8.3406 10.6874 10.6874 k = 0.4597 0.2654 0.3358 ( 5287 PWs) bands (ev): -16.5422 -16.5422 -5.4526 -5.4526 -4.1347 -4.1347 -3.6746 -3.6746 3.4575 3.4575 6.1151 6.1151 8.1425 8.1425 8.3805 8.3805 10.6695 10.6695 k = 0.4556 0.2631 0.3490 ( 5291 PWs) bands (ev): -16.5411 -16.5411 -5.4515 -5.4515 -4.1370 -4.1370 -3.6858 -3.6858 3.4263 3.4263 6.1683 6.1683 8.1372 8.1372 8.4245 8.4245 10.6547 10.6547 k = 0.4516 0.2607 0.3622 ( 5291 PWs) bands (ev): -16.5399 -16.5399 -5.4504 -5.4504 -4.1393 -4.1393 -3.6976 -3.6976 3.3935 3.3935 6.2248 6.2248 8.1307 8.1307 8.4724 8.4724 10.6425 10.6425 k = 0.4476 0.2584 0.3753 ( 5295 PWs) bands (ev): -16.5386 -16.5386 -5.4494 -5.4494 -4.1416 -4.1416 -3.7098 -3.7098 3.3594 3.3594 6.2841 6.2841 8.1231 8.1231 8.5241 8.5241 10.6323 10.6323 k = 0.4435 0.2561 0.3885 ( 5297 PWs) bands (ev): -16.5373 -16.5373 -5.4484 -5.4484 -4.1439 -4.1439 -3.7223 -3.7223 3.3243 3.3243 6.3456 6.3456 8.1149 8.1149 8.5792 8.5792 10.6230 10.6230 k = 0.4395 0.2538 0.4017 ( 5297 PWs) bands (ev): -16.5360 -16.5360 -5.4475 -5.4475 -4.1462 -4.1462 -3.7349 -3.7349 3.2885 3.2885 6.4087 6.4087 8.1068 8.1068 8.6377 8.6377 10.6136 10.6136 k = 0.4355 0.2514 0.4148 ( 5297 PWs) bands (ev): -16.5346 -16.5346 -5.4467 -5.4467 -4.1484 -4.1484 -3.7477 -3.7477 3.2522 3.2522 6.4724 6.4724 8.0993 8.0993 8.6992 8.6992 10.6031 10.6031 k = 0.4315 0.2491 0.4280 ( 5293 PWs) bands (ev): -16.5332 -16.5332 -5.4461 -5.4461 -4.1505 -4.1505 -3.7604 -3.7604 3.2156 3.2156 6.5360 6.5360 8.0933 8.0933 8.7635 8.7635 10.5905 10.5905 k = 0.4274 0.2468 0.4412 ( 5295 PWs) bands (ev): -16.5318 -16.5318 -5.4457 -5.4457 -4.1525 -4.1525 -3.7729 -3.7729 3.1790 3.1790 6.5983 6.5983 8.0898 8.0898 8.8304 8.8304 10.5750 10.5750 k = 0.4234 0.2444 0.4543 ( 5290 PWs) bands (ev): -16.5304 -16.5304 -5.4454 -5.4454 -4.1543 -4.1543 -3.7851 -3.7851 3.1426 3.1426 6.6583 6.6583 8.0897 8.0897 8.8994 8.8994 10.5562 10.5562 k = 0.4194 0.2421 0.4675 ( 5289 PWs) bands (ev): -16.5290 -16.5290 -5.4453 -5.4453 -4.1559 -4.1559 -3.7968 -3.7968 3.1066 3.1066 6.7147 6.7147 8.0941 8.0941 8.9702 8.9702 10.5339 10.5339 k = 0.4153 0.2398 0.4807 ( 5292 PWs) bands (ev): -16.5277 -16.5277 -5.4454 -5.4454 -4.1574 -4.1574 -3.8081 -3.8081 3.0711 3.0711 6.7664 6.7664 8.1040 8.1040 9.0424 9.0424 10.5085 10.5085 k = 0.4113 0.2375 0.4938 ( 5296 PWs) bands (ev): -16.5263 -16.5263 -5.4456 -5.4456 -4.1586 -4.1586 -3.8187 -3.8187 3.0365 3.0365 6.8123 6.8123 8.1202 8.1202 9.1155 9.1155 10.4805 10.4805 k = 0.4073 0.2351 0.5070 ( 5298 PWs) bands (ev): -16.5251 -16.5251 -5.4460 -5.4460 -4.1596 -4.1596 -3.8286 -3.8286 3.0027 3.0027 6.8515 6.8515 8.1431 8.1431 9.1890 9.1890 10.4507 10.4507 k = 0.4032 0.2328 0.5202 ( 5292 PWs) bands (ev): -16.5239 -16.5239 -5.4466 -5.4466 -4.1605 -4.1605 -3.8376 -3.8376 2.9700 2.9700 6.8835 6.8835 8.1728 8.1728 9.2623 9.2623 10.4202 10.4202 k = 0.3992 0.2305 0.5334 ( 5286 PWs) bands (ev): -16.5228 -16.5228 -5.4473 -5.4473 -4.1610 -4.1610 -3.8458 -3.8458 2.9385 2.9385 6.9081 6.9081 8.2089 8.2089 9.3346 9.3346 10.3900 10.3900 k = 0.3952 0.2281 0.5465 ( 5288 PWs) bands (ev): -16.5218 -16.5218 -5.4481 -5.4481 -4.1614 -4.1614 -3.8530 -3.8530 2.9084 2.9084 6.9256 6.9256 8.2502 8.2502 9.4054 9.4054 10.3613 10.3613 k = 0.3911 0.2258 0.5597 ( 5286 PWs) bands (ev): -16.5209 -16.5209 -5.4489 -5.4489 -4.1615 -4.1615 -3.8592 -3.8592 2.8796 2.8796 6.9366 6.9366 8.2954 8.2954 9.4738 9.4738 10.3352 10.3352 k = 0.3871 0.2235 0.5729 ( 5292 PWs) bands (ev): -16.5201 -16.5201 -5.4498 -5.4498 -4.1614 -4.1614 -3.8644 -3.8644 2.8524 2.8524 6.9420 6.9420 8.3426 8.3426 9.5391 9.5391 10.3129 10.3129 k = 0.3831 0.2212 0.5860 ( 5294 PWs) bands (ev): -16.5194 -16.5194 -5.4507 -5.4507 -4.1611 -4.1611 -3.8685 -3.8685 2.8267 2.8267 6.9427 6.9427 8.3897 8.3897 9.6007 9.6007 10.2953 10.2953 k = 0.3790 0.2188 0.5992 ( 5292 PWs) bands (ev): -16.5189 -16.5189 -5.4515 -5.4515 -4.1606 -4.1606 -3.8715 -3.8715 2.8028 2.8028 6.9396 6.9396 8.4349 8.4349 9.6578 9.6578 10.2833 10.2833 k = 0.3750 0.2165 0.6124 ( 5308 PWs) bands (ev): -16.5185 -16.5185 -5.4522 -5.4522 -4.1598 -4.1598 -3.8733 -3.8733 2.7805 2.7805 6.9337 6.9337 8.4760 8.4760 9.7100 9.7100 10.2775 10.2775 k = 0.6250-0.0722 0.4082 ( 5308 PWs) bands (ev): -16.5185 -16.5185 -5.4522 -5.4522 -4.1598 -4.1598 -3.8733 -3.8733 2.7805 2.7805 6.9337 6.9337 8.4760 8.4760 9.7100 9.7100 10.2775 10.2775 k = 0.6181-0.0842 0.4082 ( 5302 PWs) bands (ev): -16.5180 -16.5180 -5.4533 -5.4533 -4.1583 -4.1583 -3.8752 -3.8752 2.7438 2.7438 6.9193 6.9193 8.5430 8.5430 9.7972 9.7972 10.2802 10.2802 k = 0.6111-0.0962 0.4082 ( 5298 PWs) bands (ev): -16.5175 -16.5175 -5.4543 -5.4543 -4.1567 -4.1567 -3.8760 -3.8760 2.7076 2.7076 6.9006 6.9006 8.6109 8.6109 9.8881 9.8881 10.2964 10.2964 k = 0.6042-0.1083 0.4082 ( 5298 PWs) bands (ev): -16.5172 -16.5172 -5.4552 -5.4552 -4.1553 -4.1553 -3.8759 -3.8759 2.6721 2.6721 6.8783 6.8783 8.6794 8.6794 9.9825 9.9825 10.3255 10.3255 k = 0.5972-0.1203 0.4082 ( 5298 PWs) bands (ev): -16.5169 -16.5169 -5.4562 -5.4562 -4.1541 -4.1541 -3.8748 -3.8748 2.6376 2.6376 6.8531 6.8531 8.7483 8.7483 10.0804 10.0804 10.3667 10.3667 k = 0.5903-0.1323 0.4082 ( 5298 PWs) bands (ev): -16.5166 -16.5166 -5.4571 -5.4571 -4.1531 -4.1531 -3.8728 -3.8728 2.6043 2.6043 6.8255 6.8255 8.8171 8.8171 10.1815 10.1815 10.4192 10.4192 k = 0.5833-0.1443 0.4082 ( 5298 PWs) bands (ev): -16.5165 -16.5165 -5.4580 -5.4580 -4.1524 -4.1524 -3.8701 -3.8701 2.5724 2.5724 6.7965 6.7965 8.8853 8.8853 10.2858 10.2858 10.4820 10.4820 k = 0.5764-0.1564 0.4082 ( 5290 PWs) bands (ev): -16.5163 -16.5163 -5.4589 -5.4589 -4.1520 -4.1520 -3.8668 -3.8668 2.5421 2.5421 6.7668 6.7668 8.9525 8.9525 10.3931 10.3931 10.5541 10.5541 k = 0.5694-0.1684 0.4082 ( 5294 PWs) bands (ev): -16.5162 -16.5162 -5.4597 -5.4597 -4.1518 -4.1518 -3.8629 -3.8629 2.5137 2.5137 6.7372 6.7372 9.0180 9.0180 10.5031 10.5031 10.6347 10.6347 k = 0.5625-0.1804 0.4082 ( 5306 PWs) bands (ev): -16.5162 -16.5162 -5.4605 -5.4605 -4.1518 -4.1518 -3.8588 -3.8588 2.4874 2.4874 6.7084 6.7084 9.0812 9.0812 10.6153 10.6153 10.7231 10.7231 k = 0.5556-0.1925 0.4082 ( 5302 PWs) bands (ev): -16.5161 -16.5161 -5.4612 -5.4612 -4.1519 -4.1519 -3.8545 -3.8545 2.4632 2.4632 6.6810 6.6810 9.1413 9.1413 10.7292 10.7292 10.8186 10.8186 k = 0.5486-0.2045 0.4082 ( 5304 PWs) bands (ev): -16.5161 -16.5161 -5.4619 -5.4619 -4.1522 -4.1522 -3.8502 -3.8502 2.4415 2.4415 6.6555 6.6555 9.1975 9.1975 10.8439 10.8439 10.9210 10.9210 k = 0.5417-0.2165 0.4082 ( 5306 PWs) bands (ev): -16.5161 -16.5161 -5.4626 -5.4626 -4.1526 -4.1526 -3.8462 -3.8462 2.4223 2.4223 6.6325 6.6325 9.2490 9.2490 10.9579 10.9579 11.0301 11.0301 k = 0.5347-0.2285 0.4082 ( 5302 PWs) bands (ev): -16.5161 -16.5161 -5.4631 -5.4631 -4.1530 -4.1530 -3.8424 -3.8424 2.4059 2.4059 6.6124 6.6124 9.2948 9.2948 11.0700 11.0700 11.1457 11.1457 k = 0.5278-0.2406 0.4082 ( 5308 PWs) bands (ev): -16.5161 -16.5161 -5.4636 -5.4636 -4.1534 -4.1534 -3.8392 -3.8392 2.3922 2.3922 6.5954 6.5954 9.3340 9.3340 11.1791 11.1791 11.2669 11.2669 k = 0.5208-0.2526 0.4082 ( 5312 PWs) bands (ev): -16.5161 -16.5161 -5.4639 -5.4639 -4.1537 -4.1537 -3.8365 -3.8365 2.3815 2.3815 6.5820 6.5820 9.3656 9.3656 11.2833 11.2833 11.3920 11.3920 k = 0.5139-0.2646 0.4082 ( 5316 PWs) bands (ev): -16.5161 -16.5161 -5.4642 -5.4642 -4.1540 -4.1540 -3.8346 -3.8346 2.3737 2.3737 6.5722 6.5722 9.3888 9.3888 11.3786 11.3786 11.5186 11.5186 k = 0.5069-0.2766 0.4082 ( 5324 PWs) bands (ev): -16.5162 -16.5162 -5.4643 -5.4643 -4.1541 -4.1541 -3.8334 -3.8334 2.3691 2.3691 6.5663 6.5663 9.4031 9.4031 11.4544 11.4544 11.6412 11.6412 k = 0.5000-0.2887 0.4082 ( 5346 PWs) bands (ev): -16.5162 -16.5162 -5.4644 -5.4644 -4.1542 -4.1542 -3.8330 -3.8330 2.3675 2.3675 6.5644 6.5644 9.4078 9.4078 11.4863 11.4863 11.7281 11.7281 Writing output data file CsH.save init_run : 0.35s CPU 0.60s WALL ( 1 calls) electrons : 71.52s CPU 73.22s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.04s WALL ( 1 calls) potinit : 0.00s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 71.51s CPU 73.21s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.08s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 332 calls) cegterg : 65.96s CPU 66.90s WALL ( 601 calls) Called by sum_band: Called by *egterg: h_psi : 47.06s CPU 48.08s WALL ( 9323 calls) s_psi : 0.53s CPU 0.51s WALL ( 9323 calls) g_psi : 0.15s CPU 0.14s WALL ( 8390 calls) cdiaghg : 16.71s CPU 16.81s WALL ( 8722 calls) cegterg:over : 1.60s CPU 1.57s WALL ( 8390 calls) cegterg:upda : 1.48s CPU 1.54s WALL ( 8390 calls) cegterg:last : 0.78s CPU 0.79s WALL ( 1612 calls) cdiaghg:chol : 0.94s CPU 0.96s WALL ( 8722 calls) cdiaghg:inve : 0.25s CPU 0.21s WALL ( 8722 calls) cdiaghg:para : 1.20s CPU 1.24s WALL ( 17444 calls) Called by h_psi: h_psi:vloc : 43.96s CPU 44.89s WALL ( 9323 calls) h_psi:vnl : 3.06s CPU 3.13s WALL ( 9323 calls) add_vuspsi : 1.90s CPU 1.92s WALL ( 9323 calls) General routines calbec : 1.14s CPU 1.18s WALL ( 9323 calls) fft : 0.00s CPU 0.00s WALL ( 14 calls) fftw : 41.69s CPU 42.68s WALL ( 345404 calls) davcio : 0.08s CPU 0.11s WALL ( 664 calls) Parallel routines fft_scatter : 12.80s CPU 12.81s WALL ( 345418 calls) PWSCF : 1m19.06s CPU 1m37.41s WALL This run was terminated on: 17:29: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=