Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 4: 5 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: ./KCl.save/ file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized 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 38 25 7 922 491 78 Max 39 26 8 925 505 83 Sum 1369 913 265 33223 17933 2837 bravais-lattice index = 14 lattice parameter (alat) = 8.4306 a.u. unit-cell volume = 423.7009 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 278.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.430593 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) K 9.00 39.09830 K( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 334 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 2) = ( 0.0100000 -0.0057735 0.0081650), wk = 0.0029940 k( 3) = ( 0.0200000 -0.0115470 0.0163299), wk = 0.0029940 k( 4) = ( 0.0300000 -0.0173205 0.0244949), wk = 0.0029940 k( 5) = ( 0.0400000 -0.0230940 0.0326599), wk = 0.0029940 k( 6) = ( 0.0500000 -0.0288675 0.0408248), wk = 0.0029940 k( 7) = ( 0.0600000 -0.0346410 0.0489898), wk = 0.0029940 k( 8) = ( 0.0700000 -0.0404145 0.0571548), wk = 0.0029940 k( 9) = ( 0.0800000 -0.0461880 0.0653197), wk = 0.0029940 k( 10) = ( 0.0900000 -0.0519615 0.0734847), wk = 0.0029940 k( 11) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0029940 k( 12) = ( 0.1100000 -0.0635085 0.0898146), wk = 0.0029940 k( 13) = ( 0.1200000 -0.0692820 0.0979796), wk = 0.0029940 k( 14) = ( 0.1300000 -0.0750555 0.1061446), wk = 0.0029940 k( 15) = ( 0.1400000 -0.0808290 0.1143095), wk = 0.0029940 k( 16) = ( 0.1500000 -0.0866025 0.1224745), wk = 0.0029940 k( 17) = ( 0.1600000 -0.0923760 0.1306395), wk = 0.0029940 k( 18) = ( 0.1700000 -0.0981495 0.1388044), wk = 0.0029940 k( 19) = ( 0.1800000 -0.1039230 0.1469694), wk = 0.0029940 k( 20) = ( 0.1900000 -0.1096966 0.1551344), wk = 0.0029940 k( 21) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0029940 k( 22) = ( 0.2100000 -0.1212436 0.1714643), wk = 0.0029940 k( 23) = ( 0.2200000 -0.1270171 0.1796292), wk = 0.0029940 k( 24) = ( 0.2300000 -0.1327906 0.1877942), wk = 0.0029940 k( 25) = ( 0.2400000 -0.1385641 0.1959592), wk = 0.0029940 k( 26) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0029940 k( 27) = ( 0.2600000 -0.1501111 0.2122891), wk = 0.0029940 k( 28) = ( 0.2700000 -0.1558846 0.2204541), wk = 0.0029940 k( 29) = ( 0.2800000 -0.1616581 0.2286190), wk = 0.0029940 k( 30) = ( 0.2900000 -0.1674316 0.2367840), wk = 0.0029940 k( 31) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0029940 k( 32) = ( 0.3100000 -0.1789786 0.2531139), wk = 0.0029940 k( 33) = ( 0.3200000 -0.1847521 0.2612789), wk = 0.0029940 k( 34) = ( 0.3300000 -0.1905256 0.2694439), wk = 0.0029940 k( 35) = ( 0.3400000 -0.1962991 0.2776088), wk = 0.0029940 k( 36) = ( 0.3500000 -0.2020726 0.2857738), wk = 0.0029940 k( 37) = ( 0.3600000 -0.2078461 0.2939388), wk = 0.0029940 k( 38) = ( 0.3700000 -0.2136196 0.3021037), wk = 0.0029940 k( 39) = ( 0.3800000 -0.2193931 0.3102687), wk = 0.0029940 k( 40) = ( 0.3900000 -0.2251666 0.3184337), wk = 0.0029940 k( 41) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0029940 k( 42) = ( 0.4100000 -0.2367136 0.3347636), wk = 0.0029940 k( 43) = ( 0.4200000 -0.2424871 0.3429286), wk = 0.0029940 k( 44) = ( 0.4300000 -0.2482606 0.3510935), wk = 0.0029940 k( 45) = ( 0.4400000 -0.2540341 0.3592585), wk = 0.0029940 k( 46) = ( 0.4500000 -0.2598076 0.3674235), wk = 0.0029940 k( 47) = ( 0.4600000 -0.2655811 0.3755884), wk = 0.0029940 k( 48) = ( 0.4700000 -0.2713546 0.3837534), wk = 0.0029940 k( 49) = ( 0.4800000 -0.2771281 0.3919184), wk = 0.0029940 k( 50) = ( 0.4900000 -0.2829016 0.4000833), wk = 0.0029940 k( 51) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029940 k( 52) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029940 k( 53) = ( 0.5000000 -0.2771281 0.4164133), wk = 0.0029940 k( 54) = ( 0.5000000 -0.2655811 0.4245782), wk = 0.0029940 k( 55) = ( 0.5000000 -0.2540341 0.4327432), wk = 0.0029940 k( 56) = ( 0.5000000 -0.2424871 0.4409082), wk = 0.0029940 k( 57) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0029940 k( 58) = ( 0.5000000 -0.2193931 0.4572381), wk = 0.0029940 k( 59) = ( 0.5000000 -0.2078461 0.4654031), wk = 0.0029940 k( 60) = ( 0.5000000 -0.1962991 0.4735680), wk = 0.0029940 k( 61) = ( 0.5000000 -0.1847521 0.4817330), wk = 0.0029940 k( 62) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0029940 k( 63) = ( 0.5000000 -0.1616581 0.4980629), wk = 0.0029940 k( 64) = ( 0.5000000 -0.1501111 0.5062279), wk = 0.0029940 k( 65) = ( 0.5000000 -0.1385641 0.5143928), wk = 0.0029940 k( 66) = ( 0.5000000 -0.1270171 0.5225578), wk = 0.0029940 k( 67) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0029940 k( 68) = ( 0.5000000 -0.1039230 0.5388877), wk = 0.0029940 k( 69) = ( 0.5000000 -0.0923760 0.5470527), wk = 0.0029940 k( 70) = ( 0.5000000 -0.0808290 0.5552177), wk = 0.0029940 k( 71) = ( 0.5000000 -0.0692820 0.5633826), wk = 0.0029940 k( 72) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0029940 k( 73) = ( 0.5000000 -0.0461880 0.5797126), wk = 0.0029940 k( 74) = ( 0.5000000 -0.0346410 0.5878775), wk = 0.0029940 k( 75) = ( 0.5000000 -0.0230940 0.5960425), wk = 0.0029940 k( 76) = ( 0.5000000 -0.0115470 0.6042075), wk = 0.0029940 k( 77) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029940 k( 78) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029940 k( 79) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0029940 k( 80) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0029940 k( 81) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0029940 k( 82) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0029940 k( 83) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0029940 k( 84) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0029940 k( 85) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0029940 k( 86) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0029940 k( 87) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0029940 k( 88) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0029940 k( 89) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0029940 k( 90) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0029940 k( 91) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0029940 k( 92) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0029940 k( 93) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0029940 k( 94) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0029940 k( 95) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0029940 k( 96) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029940 k( 97) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029940 k( 98) = ( 0.3679245 0.2124213 0.6008182), wk = 0.0029940 k( 99) = ( 0.3608491 0.2083363 0.5892640), wk = 0.0029940 k( 100) = ( 0.3537736 0.2042513 0.5777098), wk = 0.0029940 k( 101) = ( 0.3466981 0.2001662 0.5661557), wk = 0.0029940 k( 102) = ( 0.3396226 0.1960812 0.5546014), wk = 0.0029940 k( 103) = ( 0.3325472 0.1919962 0.5430473), wk = 0.0029940 k( 104) = ( 0.3254717 0.1879112 0.5314931), wk = 0.0029940 k( 105) = ( 0.3183962 0.1838261 0.5199389), wk = 0.0029940 k( 106) = ( 0.3113207 0.1797411 0.5083847), wk = 0.0029940 k( 107) = ( 0.3042453 0.1756561 0.4968305), wk = 0.0029940 k( 108) = ( 0.2971698 0.1715711 0.4852763), wk = 0.0029940 k( 109) = ( 0.2900943 0.1674860 0.4737221), wk = 0.0029940 k( 110) = ( 0.2830189 0.1634010 0.4621679), wk = 0.0029940 k( 111) = ( 0.2759434 0.1593160 0.4506137), wk = 0.0029940 k( 112) = ( 0.2688679 0.1552310 0.4390595), wk = 0.0029940 k( 113) = ( 0.2617925 0.1511459 0.4275053), wk = 0.0029940 k( 114) = ( 0.2547170 0.1470609 0.4159511), wk = 0.0029940 k( 115) = ( 0.2476415 0.1429759 0.4043969), wk = 0.0029940 k( 116) = ( 0.2405660 0.1388909 0.3928427), wk = 0.0029940 k( 117) = ( 0.2334906 0.1348058 0.3812885), wk = 0.0029940 k( 118) = ( 0.2264151 0.1307208 0.3697343), wk = 0.0029940 k( 119) = ( 0.2193396 0.1266358 0.3581801), wk = 0.0029940 k( 120) = ( 0.2122642 0.1225508 0.3466259), wk = 0.0029940 k( 121) = ( 0.2051887 0.1184657 0.3350717), wk = 0.0029940 k( 122) = ( 0.1981132 0.1143807 0.3235175), wk = 0.0029940 k( 123) = ( 0.1910377 0.1102957 0.3119633), wk = 0.0029940 k( 124) = ( 0.1839623 0.1062107 0.3004091), wk = 0.0029940 k( 125) = ( 0.1768868 0.1021256 0.2888549), wk = 0.0029940 k( 126) = ( 0.1698113 0.0980406 0.2773007), wk = 0.0029940 k( 127) = ( 0.1627358 0.0939556 0.2657465), wk = 0.0029940 k( 128) = ( 0.1556604 0.0898706 0.2541923), wk = 0.0029940 k( 129) = ( 0.1485849 0.0857855 0.2426381), wk = 0.0029940 k( 130) = ( 0.1415094 0.0817005 0.2310839), wk = 0.0029940 k( 131) = ( 0.1344340 0.0776155 0.2195297), wk = 0.0029940 k( 132) = ( 0.1273585 0.0735305 0.2079755), wk = 0.0029940 k( 133) = ( 0.1202830 0.0694454 0.1964213), wk = 0.0029940 k( 134) = ( 0.1132076 0.0653604 0.1848671), wk = 0.0029940 k( 135) = ( 0.1061321 0.0612754 0.1733129), wk = 0.0029940 k( 136) = ( 0.0990566 0.0571904 0.1617588), wk = 0.0029940 k( 137) = ( 0.0919811 0.0531053 0.1502046), wk = 0.0029940 k( 138) = ( 0.0849057 0.0490203 0.1386504), wk = 0.0029940 k( 139) = ( 0.0778302 0.0449353 0.1270962), wk = 0.0029940 k( 140) = ( 0.0707547 0.0408503 0.1155420), wk = 0.0029940 k( 141) = ( 0.0636793 0.0367652 0.1039878), wk = 0.0029940 k( 142) = ( 0.0566038 0.0326802 0.0924336), wk = 0.0029940 k( 143) = ( 0.0495283 0.0285952 0.0808794), wk = 0.0029940 k( 144) = ( 0.0424528 0.0245102 0.0693252), wk = 0.0029940 k( 145) = ( 0.0353774 0.0204251 0.0577710), wk = 0.0029940 k( 146) = ( 0.0283019 0.0163401 0.0462168), wk = 0.0029940 k( 147) = ( 0.0212264 0.0122551 0.0346626), wk = 0.0029940 k( 148) = ( 0.0141509 0.0081700 0.0231084), wk = 0.0029940 k( 149) = ( 0.0070755 0.0040850 0.0115542), wk = 0.0029940 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 152) = ( 0.0113636 0.0065608 0.0046392), wk = 0.0029940 k( 153) = ( 0.0227273 0.0131216 0.0092784), wk = 0.0029940 k( 154) = ( 0.0340909 0.0196824 0.0139176), wk = 0.0029940 k( 155) = ( 0.0454546 0.0262432 0.0185567), wk = 0.0029940 k( 156) = ( 0.0568182 0.0328040 0.0231959), wk = 0.0029940 k( 157) = ( 0.0681818 0.0393648 0.0278351), wk = 0.0029940 k( 158) = ( 0.0795455 0.0459256 0.0324743), wk = 0.0029940 k( 159) = ( 0.0909091 0.0524864 0.0371135), wk = 0.0029940 k( 160) = ( 0.1022727 0.0590472 0.0417527), wk = 0.0029940 k( 161) = ( 0.1136364 0.0656080 0.0463918), wk = 0.0029940 k( 162) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0029940 k( 163) = ( 0.1363636 0.0787296 0.0556702), wk = 0.0029940 k( 164) = ( 0.1477273 0.0852904 0.0603094), wk = 0.0029940 k( 165) = ( 0.1590909 0.0918512 0.0649486), wk = 0.0029940 k( 166) = ( 0.1704546 0.0984120 0.0695878), wk = 0.0029940 k( 167) = ( 0.1818182 0.1049728 0.0742270), wk = 0.0029940 k( 168) = ( 0.1931818 0.1115336 0.0788661), wk = 0.0029940 k( 169) = ( 0.2045454 0.1180944 0.0835053), wk = 0.0029940 k( 170) = ( 0.2159091 0.1246552 0.0881445), wk = 0.0029940 k( 171) = ( 0.2272727 0.1312160 0.0927837), wk = 0.0029940 k( 172) = ( 0.2386364 0.1377768 0.0974229), wk = 0.0029940 k( 173) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0029940 k( 174) = ( 0.2613636 0.1508984 0.1067013), wk = 0.0029940 k( 175) = ( 0.2727273 0.1574592 0.1113404), wk = 0.0029940 k( 176) = ( 0.2840909 0.1640200 0.1159796), wk = 0.0029940 k( 177) = ( 0.2954545 0.1705808 0.1206188), wk = 0.0029940 k( 178) = ( 0.3068182 0.1771416 0.1252580), wk = 0.0029940 k( 179) = ( 0.3181818 0.1837024 0.1298972), wk = 0.0029940 k( 180) = ( 0.3295455 0.1902632 0.1345364), wk = 0.0029940 k( 181) = ( 0.3409091 0.1968240 0.1391756), wk = 0.0029940 k( 182) = ( 0.3522727 0.2033848 0.1438147), wk = 0.0029940 k( 183) = ( 0.3636364 0.2099456 0.1484539), wk = 0.0029940 k( 184) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0029940 k( 185) = ( 0.3863636 0.2230672 0.1577323), wk = 0.0029940 k( 186) = ( 0.3977273 0.2296279 0.1623715), wk = 0.0029940 k( 187) = ( 0.4090909 0.2361887 0.1670107), wk = 0.0029940 k( 188) = ( 0.4204545 0.2427495 0.1716499), wk = 0.0029940 k( 189) = ( 0.4318182 0.2493103 0.1762890), wk = 0.0029940 k( 190) = ( 0.4431818 0.2558711 0.1809282), wk = 0.0029940 k( 191) = ( 0.4545455 0.2624319 0.1855674), wk = 0.0029940 k( 192) = ( 0.4659091 0.2689927 0.1902066), wk = 0.0029940 k( 193) = ( 0.4772727 0.2755535 0.1948458), wk = 0.0029940 k( 194) = ( 0.4886364 0.2821143 0.1994850), wk = 0.0029940 k( 195) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 196) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 197) = ( 0.5040323 0.2770350 0.2107088), wk = 0.0029940 k( 198) = ( 0.5080645 0.2653949 0.2172934), wk = 0.0029940 k( 199) = ( 0.5120968 0.2537548 0.2238781), wk = 0.0029940 k( 200) = ( 0.5161290 0.2421146 0.2304627), wk = 0.0029940 k( 201) = ( 0.5201613 0.2304745 0.2370474), wk = 0.0029940 k( 202) = ( 0.5241936 0.2188344 0.2436320), wk = 0.0029940 k( 203) = ( 0.5282258 0.2071943 0.2502167), wk = 0.0029940 k( 204) = ( 0.5322581 0.1955541 0.2568013), wk = 0.0029940 k( 205) = ( 0.5362903 0.1839140 0.2633860), wk = 0.0029940 k( 206) = ( 0.5403226 0.1722739 0.2699706), wk = 0.0029940 k( 207) = ( 0.5443548 0.1606337 0.2765553), wk = 0.0029940 k( 208) = ( 0.5483871 0.1489936 0.2831399), wk = 0.0029940 k( 209) = ( 0.5524193 0.1373535 0.2897246), wk = 0.0029940 k( 210) = ( 0.5564516 0.1257134 0.2963092), wk = 0.0029940 k( 211) = ( 0.5604839 0.1140732 0.3028939), wk = 0.0029940 k( 212) = ( 0.5645161 0.1024331 0.3094785), wk = 0.0029940 k( 213) = ( 0.5685484 0.0907930 0.3160632), wk = 0.0029940 k( 214) = ( 0.5725807 0.0791529 0.3226478), wk = 0.0029940 k( 215) = ( 0.5766129 0.0675127 0.3292325), wk = 0.0029940 k( 216) = ( 0.5806452 0.0558726 0.3358171), wk = 0.0029940 k( 217) = ( 0.5846774 0.0442325 0.3424018), wk = 0.0029940 k( 218) = ( 0.5887097 0.0325924 0.3489864), wk = 0.0029940 k( 219) = ( 0.5927419 0.0209522 0.3555711), wk = 0.0029940 k( 220) = ( 0.5967742 0.0093121 0.3621557), wk = 0.0029940 k( 221) = ( 0.6008064 -0.0023280 0.3687404), wk = 0.0029940 k( 222) = ( 0.6048387 -0.0139682 0.3753250), wk = 0.0029940 k( 223) = ( 0.6088710 -0.0256083 0.3819097), wk = 0.0029940 k( 224) = ( 0.6129032 -0.0372484 0.3884943), wk = 0.0029940 k( 225) = ( 0.6169355 -0.0488885 0.3950790), wk = 0.0029940 k( 226) = ( 0.6209677 -0.0605287 0.4016636), wk = 0.0029940 k( 227) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029940 k( 228) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029940 k( 229) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0029940 k( 230) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0029940 k( 231) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0029940 k( 232) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0029940 k( 233) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0029940 k( 234) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0029940 k( 235) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0029940 k( 236) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0029940 k( 237) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0029940 k( 238) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0029940 k( 239) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0029940 k( 240) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0029940 k( 241) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0029940 k( 242) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0029940 k( 243) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0029940 k( 244) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0029940 k( 245) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0029940 k( 246) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029940 k( 247) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029940 k( 248) = ( 0.5000000 0.0080187 0.6010322), wk = 0.0029940 k( 249) = ( 0.5000000 0.0160375 0.5896920), wk = 0.0029940 k( 250) = ( 0.5000000 0.0240563 0.5783518), wk = 0.0029940 k( 251) = ( 0.5000000 0.0320750 0.5670115), wk = 0.0029940 k( 252) = ( 0.5000000 0.0400938 0.5556713), wk = 0.0029940 k( 253) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0029940 k( 254) = ( 0.5000000 0.0561313 0.5329908), wk = 0.0029940 k( 255) = ( 0.5000000 0.0641500 0.5216506), wk = 0.0029940 k( 256) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0029940 k( 257) = ( 0.5000000 0.0801875 0.4989701), wk = 0.0029940 k( 258) = ( 0.5000000 0.0882063 0.4876299), wk = 0.0029940 k( 259) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0029940 k( 260) = ( 0.5000000 0.1042438 0.4649494), wk = 0.0029940 k( 261) = ( 0.5000000 0.1122625 0.4536092), wk = 0.0029940 k( 262) = ( 0.5000000 0.1202813 0.4422690), wk = 0.0029940 k( 263) = ( 0.5000000 0.1283001 0.4309288), wk = 0.0029940 k( 264) = ( 0.5000000 0.1363188 0.4195885), wk = 0.0029940 k( 265) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0029940 k( 266) = ( 0.5000000 0.1523563 0.3969081), wk = 0.0029940 k( 267) = ( 0.5000000 0.1603751 0.3855678), wk = 0.0029940 k( 268) = ( 0.5000000 0.1683938 0.3742276), wk = 0.0029940 k( 269) = ( 0.5000000 0.1764126 0.3628874), wk = 0.0029940 k( 270) = ( 0.5000000 0.1844313 0.3515471), wk = 0.0029940 k( 271) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0029940 k( 272) = ( 0.5000000 0.2004688 0.3288667), wk = 0.0029940 k( 273) = ( 0.5000000 0.2084876 0.3175264), wk = 0.0029940 k( 274) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0029940 k( 275) = ( 0.5000000 0.2245251 0.2948460), wk = 0.0029940 k( 276) = ( 0.5000000 0.2325439 0.2835058), wk = 0.0029940 k( 277) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0029940 k( 278) = ( 0.5000000 0.2485814 0.2608253), wk = 0.0029940 k( 279) = ( 0.5000000 0.2566001 0.2494851), wk = 0.0029940 k( 280) = ( 0.5000000 0.2646189 0.2381448), wk = 0.0029940 k( 281) = ( 0.5000000 0.2726376 0.2268046), wk = 0.0029940 k( 282) = ( 0.5000000 0.2806564 0.2154644), wk = 0.0029940 k( 283) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 284) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 285) = ( 0.4959677 0.2863471 0.2172935), wk = 0.0029940 k( 286) = ( 0.4919355 0.2840191 0.2304627), wk = 0.0029940 k( 287) = ( 0.4879032 0.2816911 0.2436320), wk = 0.0029940 k( 288) = ( 0.4838710 0.2793630 0.2568013), wk = 0.0029940 k( 289) = ( 0.4798387 0.2770350 0.2699706), wk = 0.0029940 k( 290) = ( 0.4758064 0.2747070 0.2831399), wk = 0.0029940 k( 291) = ( 0.4717742 0.2723790 0.2963092), wk = 0.0029940 k( 292) = ( 0.4677419 0.2700509 0.3094785), wk = 0.0029940 k( 293) = ( 0.4637097 0.2677229 0.3226478), wk = 0.0029940 k( 294) = ( 0.4596774 0.2653949 0.3358171), wk = 0.0029940 k( 295) = ( 0.4556452 0.2630669 0.3489864), wk = 0.0029940 k( 296) = ( 0.4516129 0.2607388 0.3621557), wk = 0.0029940 k( 297) = ( 0.4475807 0.2584108 0.3753250), wk = 0.0029940 k( 298) = ( 0.4435484 0.2560828 0.3884943), wk = 0.0029940 k( 299) = ( 0.4395161 0.2537548 0.4016636), wk = 0.0029940 k( 300) = ( 0.4354839 0.2514267 0.4148329), wk = 0.0029940 k( 301) = ( 0.4314516 0.2490987 0.4280022), wk = 0.0029940 k( 302) = ( 0.4274193 0.2467707 0.4411715), wk = 0.0029940 k( 303) = ( 0.4233871 0.2444427 0.4543408), wk = 0.0029940 k( 304) = ( 0.4193548 0.2421146 0.4675101), wk = 0.0029940 k( 305) = ( 0.4153226 0.2397866 0.4806794), wk = 0.0029940 k( 306) = ( 0.4112903 0.2374586 0.4938487), wk = 0.0029940 k( 307) = ( 0.4072581 0.2351306 0.5070180), wk = 0.0029940 k( 308) = ( 0.4032258 0.2328025 0.5201873), wk = 0.0029940 k( 309) = ( 0.3991936 0.2304745 0.5333566), wk = 0.0029940 k( 310) = ( 0.3951613 0.2281465 0.5465259), wk = 0.0029940 k( 311) = ( 0.3911290 0.2258185 0.5596952), wk = 0.0029940 k( 312) = ( 0.3870968 0.2234904 0.5728645), wk = 0.0029940 k( 313) = ( 0.3830645 0.2211624 0.5860338), wk = 0.0029940 k( 314) = ( 0.3790323 0.2188344 0.5992031), wk = 0.0029940 k( 315) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029940 k( 316) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029940 k( 317) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0029940 k( 318) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0029940 k( 319) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0029940 k( 320) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0029940 k( 321) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0029940 k( 322) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0029940 k( 323) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0029940 k( 324) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0029940 k( 325) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0029940 k( 326) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0029940 k( 327) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0029940 k( 328) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0029940 k( 329) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0029940 k( 330) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0029940 k( 331) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0029940 k( 332) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0029940 k( 333) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0029940 k( 334) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029940 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 2) = ( 0.0100000 -0.0000000 0.0100000), wk = 0.0029940 k( 3) = ( 0.0200000 -0.0000000 0.0200000), wk = 0.0029940 k( 4) = ( 0.0300000 -0.0000000 0.0300000), wk = 0.0029940 k( 5) = ( 0.0400000 -0.0000000 0.0400000), wk = 0.0029940 k( 6) = ( 0.0500000 -0.0000000 0.0500000), wk = 0.0029940 k( 7) = ( 0.0600000 -0.0000000 0.0600000), wk = 0.0029940 k( 8) = ( 0.0700000 -0.0000000 0.0700000), wk = 0.0029940 k( 9) = ( 0.0800000 -0.0000000 0.0800000), wk = 0.0029940 k( 10) = ( 0.0900000 0.0000000 0.0900000), wk = 0.0029940 k( 11) = ( 0.1000000 -0.0000000 0.1000000), wk = 0.0029940 k( 12) = ( 0.1100000 0.0000000 0.1100000), wk = 0.0029940 k( 13) = ( 0.1200000 -0.0000000 0.1200000), wk = 0.0029940 k( 14) = ( 0.1300000 -0.0000000 0.1300000), wk = 0.0029940 k( 15) = ( 0.1400000 -0.0000000 0.1400000), wk = 0.0029940 k( 16) = ( 0.1500000 -0.0000000 0.1500000), wk = 0.0029940 k( 17) = ( 0.1600000 -0.0000000 0.1600000), wk = 0.0029940 k( 18) = ( 0.1700000 0.0000000 0.1700000), wk = 0.0029940 k( 19) = ( 0.1800000 0.0000000 0.1800000), wk = 0.0029940 k( 20) = ( 0.1900000 -0.0000000 0.1900000), wk = 0.0029940 k( 21) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0029940 k( 22) = ( 0.2100000 -0.0000000 0.2100000), wk = 0.0029940 k( 23) = ( 0.2200000 0.0000000 0.2200000), wk = 0.0029940 k( 24) = ( 0.2300000 -0.0000000 0.2300000), wk = 0.0029940 k( 25) = ( 0.2400000 -0.0000000 0.2400000), wk = 0.0029940 k( 26) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0029940 k( 27) = ( 0.2600000 -0.0000000 0.2600000), wk = 0.0029940 k( 28) = ( 0.2700000 0.0000000 0.2700000), wk = 0.0029940 k( 29) = ( 0.2800000 -0.0000000 0.2800000), wk = 0.0029940 k( 30) = ( 0.2900000 -0.0000000 0.2900000), wk = 0.0029940 k( 31) = ( 0.3000000 -0.0000000 0.3000000), wk = 0.0029940 k( 32) = ( 0.3100000 -0.0000000 0.3100000), wk = 0.0029940 k( 33) = ( 0.3200000 -0.0000000 0.3200000), wk = 0.0029940 k( 34) = ( 0.3300000 -0.0000000 0.3300000), wk = 0.0029940 k( 35) = ( 0.3400000 0.0000000 0.3400000), wk = 0.0029940 k( 36) = ( 0.3500000 -0.0000000 0.3500000), wk = 0.0029940 k( 37) = ( 0.3600000 0.0000000 0.3600000), wk = 0.0029940 k( 38) = ( 0.3700000 -0.0000000 0.3700000), wk = 0.0029940 k( 39) = ( 0.3800000 -0.0000000 0.3800000), wk = 0.0029940 k( 40) = ( 0.3900000 -0.0000000 0.3900000), wk = 0.0029940 k( 41) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0029940 k( 42) = ( 0.4100000 -0.0000000 0.4100000), wk = 0.0029940 k( 43) = ( 0.4200000 -0.0000000 0.4200000), wk = 0.0029940 k( 44) = ( 0.4300000 0.0000000 0.4300000), wk = 0.0029940 k( 45) = ( 0.4400000 0.0000000 0.4400000), wk = 0.0029940 k( 46) = ( 0.4500000 -0.0000000 0.4500000), wk = 0.0029940 k( 47) = ( 0.4600000 -0.0000000 0.4600000), wk = 0.0029940 k( 48) = ( 0.4700000 -0.0000000 0.4700000), wk = 0.0029940 k( 49) = ( 0.4800000 -0.0000000 0.4800000), wk = 0.0029940 k( 50) = ( 0.4900000 -0.0000000 0.4900000), wk = 0.0029940 k( 51) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029940 k( 52) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029940 k( 53) = ( 0.5000000 0.0100000 0.5100000), wk = 0.0029940 k( 54) = ( 0.5000000 0.0200000 0.5200000), wk = 0.0029940 k( 55) = ( 0.5000000 0.0300000 0.5300000), wk = 0.0029940 k( 56) = ( 0.5000000 0.0400000 0.5400000), wk = 0.0029940 k( 57) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0029940 k( 58) = ( 0.5000000 0.0600000 0.5600000), wk = 0.0029940 k( 59) = ( 0.5000000 0.0700000 0.5700000), wk = 0.0029940 k( 60) = ( 0.5000000 0.0800000 0.5800000), wk = 0.0029940 k( 61) = ( 0.5000000 0.0900000 0.5900000), wk = 0.0029940 k( 62) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0029940 k( 63) = ( 0.5000000 0.1100000 0.6100000), wk = 0.0029940 k( 64) = ( 0.5000000 0.1200000 0.6200000), wk = 0.0029940 k( 65) = ( 0.5000000 0.1300000 0.6300000), wk = 0.0029940 k( 66) = ( 0.5000000 0.1400000 0.6400000), wk = 0.0029940 k( 67) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0029940 k( 68) = ( 0.5000000 0.1600000 0.6600000), wk = 0.0029940 k( 69) = ( 0.5000000 0.1700000 0.6700000), wk = 0.0029940 k( 70) = ( 0.5000000 0.1800000 0.6800000), wk = 0.0029940 k( 71) = ( 0.5000000 0.1900000 0.6900000), wk = 0.0029940 k( 72) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0029940 k( 73) = ( 0.5000000 0.2100000 0.7100000), wk = 0.0029940 k( 74) = ( 0.5000000 0.2200000 0.7200000), wk = 0.0029940 k( 75) = ( 0.5000000 0.2300000 0.7300000), wk = 0.0029940 k( 76) = ( 0.5000000 0.2400000 0.7400000), wk = 0.0029940 k( 77) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029940 k( 78) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029940 k( 79) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0029940 k( 80) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0029940 k( 81) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0029940 k( 82) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0029940 k( 83) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0029940 k( 84) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0029940 k( 85) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0029940 k( 86) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0029940 k( 87) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0029940 k( 88) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0029940 k( 89) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0029940 k( 90) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0029940 k( 91) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0029940 k( 92) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0029940 k( 93) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0029940 k( 94) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0029940 k( 95) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0029940 k( 96) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029940 k( 97) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029940 k( 98) = ( 0.3679245 0.3679245 0.7358491), wk = 0.0029940 k( 99) = ( 0.3608491 0.3608491 0.7216981), wk = 0.0029940 k( 100) = ( 0.3537736 0.3537736 0.7075472), wk = 0.0029940 k( 101) = ( 0.3466981 0.3466981 0.6933962), wk = 0.0029940 k( 102) = ( 0.3396226 0.3396226 0.6792453), wk = 0.0029940 k( 103) = ( 0.3325472 0.3325472 0.6650943), wk = 0.0029940 k( 104) = ( 0.3254717 0.3254717 0.6509434), wk = 0.0029940 k( 105) = ( 0.3183962 0.3183962 0.6367924), wk = 0.0029940 k( 106) = ( 0.3113207 0.3113207 0.6226415), wk = 0.0029940 k( 107) = ( 0.3042453 0.3042453 0.6084906), wk = 0.0029940 k( 108) = ( 0.2971698 0.2971698 0.5943396), wk = 0.0029940 k( 109) = ( 0.2900943 0.2900943 0.5801887), wk = 0.0029940 k( 110) = ( 0.2830189 0.2830189 0.5660377), wk = 0.0029940 k( 111) = ( 0.2759434 0.2759434 0.5518868), wk = 0.0029940 k( 112) = ( 0.2688679 0.2688679 0.5377359), wk = 0.0029940 k( 113) = ( 0.2617925 0.2617925 0.5235849), wk = 0.0029940 k( 114) = ( 0.2547170 0.2547170 0.5094340), wk = 0.0029940 k( 115) = ( 0.2476415 0.2476415 0.4952830), wk = 0.0029940 k( 116) = ( 0.2405660 0.2405660 0.4811321), wk = 0.0029940 k( 117) = ( 0.2334906 0.2334906 0.4669811), wk = 0.0029940 k( 118) = ( 0.2264151 0.2264151 0.4528302), wk = 0.0029940 k( 119) = ( 0.2193396 0.2193396 0.4386793), wk = 0.0029940 k( 120) = ( 0.2122642 0.2122642 0.4245283), wk = 0.0029940 k( 121) = ( 0.2051887 0.2051887 0.4103774), wk = 0.0029940 k( 122) = ( 0.1981132 0.1981132 0.3962264), wk = 0.0029940 k( 123) = ( 0.1910377 0.1910377 0.3820755), wk = 0.0029940 k( 124) = ( 0.1839623 0.1839623 0.3679245), wk = 0.0029940 k( 125) = ( 0.1768868 0.1768868 0.3537736), wk = 0.0029940 k( 126) = ( 0.1698113 0.1698113 0.3396226), wk = 0.0029940 k( 127) = ( 0.1627358 0.1627358 0.3254717), wk = 0.0029940 k( 128) = ( 0.1556604 0.1556604 0.3113207), wk = 0.0029940 k( 129) = ( 0.1485849 0.1485849 0.2971698), wk = 0.0029940 k( 130) = ( 0.1415094 0.1415094 0.2830189), wk = 0.0029940 k( 131) = ( 0.1344340 0.1344340 0.2688679), wk = 0.0029940 k( 132) = ( 0.1273585 0.1273585 0.2547170), wk = 0.0029940 k( 133) = ( 0.1202830 0.1202830 0.2405660), wk = 0.0029940 k( 134) = ( 0.1132076 0.1132075 0.2264151), wk = 0.0029940 k( 135) = ( 0.1061321 0.1061321 0.2122642), wk = 0.0029940 k( 136) = ( 0.0990566 0.0990566 0.1981132), wk = 0.0029940 k( 137) = ( 0.0919811 0.0919811 0.1839623), wk = 0.0029940 k( 138) = ( 0.0849057 0.0849057 0.1698113), wk = 0.0029940 k( 139) = ( 0.0778302 0.0778302 0.1556604), wk = 0.0029940 k( 140) = ( 0.0707547 0.0707547 0.1415094), wk = 0.0029940 k( 141) = ( 0.0636793 0.0636793 0.1273585), wk = 0.0029940 k( 142) = ( 0.0566038 0.0566038 0.1132076), wk = 0.0029940 k( 143) = ( 0.0495283 0.0495283 0.0990566), wk = 0.0029940 k( 144) = ( 0.0424528 0.0424528 0.0849057), wk = 0.0029940 k( 145) = ( 0.0353774 0.0353774 0.0707547), wk = 0.0029940 k( 146) = ( 0.0283019 0.0283019 0.0566038), wk = 0.0029940 k( 147) = ( 0.0212264 0.0212264 0.0424528), wk = 0.0029940 k( 148) = ( 0.0141509 0.0141509 0.0283019), wk = 0.0029940 k( 149) = ( 0.0070755 0.0070755 0.0141509), wk = 0.0029940 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 152) = ( 0.0113636 0.0113636 0.0113636), wk = 0.0029940 k( 153) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0029940 k( 154) = ( 0.0340909 0.0340909 0.0340909), wk = 0.0029940 k( 155) = ( 0.0454546 0.0454546 0.0454546), wk = 0.0029940 k( 156) = ( 0.0568182 0.0568182 0.0568182), wk = 0.0029940 k( 157) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0029940 k( 158) = ( 0.0795455 0.0795455 0.0795455), wk = 0.0029940 k( 159) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0029940 k( 160) = ( 0.1022727 0.1022727 0.1022727), wk = 0.0029940 k( 161) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0029940 k( 162) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0029940 k( 163) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0029940 k( 164) = ( 0.1477273 0.1477273 0.1477273), wk = 0.0029940 k( 165) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0029940 k( 166) = ( 0.1704546 0.1704545 0.1704546), wk = 0.0029940 k( 167) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0029940 k( 168) = ( 0.1931818 0.1931818 0.1931818), wk = 0.0029940 k( 169) = ( 0.2045454 0.2045454 0.2045454), wk = 0.0029940 k( 170) = ( 0.2159091 0.2159091 0.2159091), wk = 0.0029940 k( 171) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0029940 k( 172) = ( 0.2386364 0.2386364 0.2386364), wk = 0.0029940 k( 173) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029940 k( 174) = ( 0.2613636 0.2613636 0.2613636), wk = 0.0029940 k( 175) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0029940 k( 176) = ( 0.2840909 0.2840909 0.2840909), wk = 0.0029940 k( 177) = ( 0.2954545 0.2954545 0.2954546), wk = 0.0029940 k( 178) = ( 0.3068182 0.3068182 0.3068182), wk = 0.0029940 k( 179) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0029940 k( 180) = ( 0.3295455 0.3295454 0.3295455), wk = 0.0029940 k( 181) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0029940 k( 182) = ( 0.3522727 0.3522727 0.3522727), wk = 0.0029940 k( 183) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0029940 k( 184) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0029940 k( 185) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0029940 k( 186) = ( 0.3977273 0.3977273 0.3977273), wk = 0.0029940 k( 187) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0029940 k( 188) = ( 0.4204545 0.4204545 0.4204545), wk = 0.0029940 k( 189) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0029940 k( 190) = ( 0.4431818 0.4431818 0.4431818), wk = 0.0029940 k( 191) = ( 0.4545455 0.4545454 0.4545454), wk = 0.0029940 k( 192) = ( 0.4659091 0.4659091 0.4659091), wk = 0.0029940 k( 193) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0029940 k( 194) = ( 0.4886364 0.4886364 0.4886364), wk = 0.0029940 k( 195) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 196) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 197) = ( 0.5040323 0.4919355 0.5040323), wk = 0.0029940 k( 198) = ( 0.5080645 0.4838710 0.5080645), wk = 0.0029940 k( 199) = ( 0.5120968 0.4758064 0.5120968), wk = 0.0029940 k( 200) = ( 0.5161290 0.4677419 0.5161290), wk = 0.0029940 k( 201) = ( 0.5201613 0.4596774 0.5201613), wk = 0.0029940 k( 202) = ( 0.5241936 0.4516129 0.5241936), wk = 0.0029940 k( 203) = ( 0.5282258 0.4435484 0.5282258), wk = 0.0029940 k( 204) = ( 0.5322581 0.4354839 0.5322581), wk = 0.0029940 k( 205) = ( 0.5362903 0.4274193 0.5362903), wk = 0.0029940 k( 206) = ( 0.5403226 0.4193548 0.5403226), wk = 0.0029940 k( 207) = ( 0.5443548 0.4112903 0.5443548), wk = 0.0029940 k( 208) = ( 0.5483871 0.4032258 0.5483871), wk = 0.0029940 k( 209) = ( 0.5524193 0.3951613 0.5524194), wk = 0.0029940 k( 210) = ( 0.5564516 0.3870968 0.5564516), wk = 0.0029940 k( 211) = ( 0.5604839 0.3790323 0.5604839), wk = 0.0029940 k( 212) = ( 0.5645161 0.3709677 0.5645161), wk = 0.0029940 k( 213) = ( 0.5685484 0.3629032 0.5685484), wk = 0.0029940 k( 214) = ( 0.5725807 0.3548387 0.5725807), wk = 0.0029940 k( 215) = ( 0.5766129 0.3467742 0.5766129), wk = 0.0029940 k( 216) = ( 0.5806452 0.3387097 0.5806452), wk = 0.0029940 k( 217) = ( 0.5846774 0.3306452 0.5846774), wk = 0.0029940 k( 218) = ( 0.5887097 0.3225807 0.5887097), wk = 0.0029940 k( 219) = ( 0.5927419 0.3145161 0.5927419), wk = 0.0029940 k( 220) = ( 0.5967742 0.3064516 0.5967742), wk = 0.0029940 k( 221) = ( 0.6008064 0.2983871 0.6008065), wk = 0.0029940 k( 222) = ( 0.6048387 0.2903226 0.6048387), wk = 0.0029940 k( 223) = ( 0.6088710 0.2822581 0.6088710), wk = 0.0029940 k( 224) = ( 0.6129032 0.2741936 0.6129032), wk = 0.0029940 k( 225) = ( 0.6169355 0.2661290 0.6169355), wk = 0.0029940 k( 226) = ( 0.6209677 0.2580645 0.6209677), wk = 0.0029940 k( 227) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029940 k( 228) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029940 k( 229) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0029940 k( 230) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0029940 k( 231) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0029940 k( 232) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0029940 k( 233) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0029940 k( 234) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0029940 k( 235) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0029940 k( 236) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0029940 k( 237) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0029940 k( 238) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0029940 k( 239) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0029940 k( 240) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0029940 k( 241) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0029940 k( 242) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0029940 k( 243) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0029940 k( 244) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0029940 k( 245) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0029940 k( 246) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029940 k( 247) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029940 k( 248) = ( 0.5000000 0.2569444 0.7430556), wk = 0.0029940 k( 249) = ( 0.5000000 0.2638889 0.7361111), wk = 0.0029940 k( 250) = ( 0.5000000 0.2708333 0.7291667), wk = 0.0029940 k( 251) = ( 0.5000000 0.2777778 0.7222222), wk = 0.0029940 k( 252) = ( 0.5000000 0.2847222 0.7152778), wk = 0.0029940 k( 253) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0029940 k( 254) = ( 0.5000000 0.2986111 0.7013889), wk = 0.0029940 k( 255) = ( 0.5000000 0.3055556 0.6944444), wk = 0.0029940 k( 256) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0029940 k( 257) = ( 0.5000000 0.3194444 0.6805556), wk = 0.0029940 k( 258) = ( 0.5000000 0.3263889 0.6736111), wk = 0.0029940 k( 259) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0029940 k( 260) = ( 0.5000000 0.3402778 0.6597222), wk = 0.0029940 k( 261) = ( 0.5000000 0.3472222 0.6527778), wk = 0.0029940 k( 262) = ( 0.5000000 0.3541667 0.6458333), wk = 0.0029940 k( 263) = ( 0.5000000 0.3611111 0.6388889), wk = 0.0029940 k( 264) = ( 0.5000000 0.3680556 0.6319444), wk = 0.0029940 k( 265) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0029940 k( 266) = ( 0.5000000 0.3819444 0.6180556), wk = 0.0029940 k( 267) = ( 0.5000000 0.3888889 0.6111111), wk = 0.0029940 k( 268) = ( 0.5000000 0.3958333 0.6041667), wk = 0.0029940 k( 269) = ( 0.5000000 0.4027778 0.5972222), wk = 0.0029940 k( 270) = ( 0.5000000 0.4097222 0.5902778), wk = 0.0029940 k( 271) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0029940 k( 272) = ( 0.5000000 0.4236111 0.5763889), wk = 0.0029940 k( 273) = ( 0.5000000 0.4305556 0.5694444), wk = 0.0029940 k( 274) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0029940 k( 275) = ( 0.5000000 0.4444444 0.5555556), wk = 0.0029940 k( 276) = ( 0.5000000 0.4513889 0.5486111), wk = 0.0029940 k( 277) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0029940 k( 278) = ( 0.5000000 0.4652778 0.5347222), wk = 0.0029940 k( 279) = ( 0.5000000 0.4722222 0.5277778), wk = 0.0029940 k( 280) = ( 0.5000000 0.4791667 0.5208333), wk = 0.0029940 k( 281) = ( 0.5000000 0.4861111 0.5138889), wk = 0.0029940 k( 282) = ( 0.5000000 0.4930556 0.5069444), wk = 0.0029940 k( 283) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 284) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 285) = ( 0.4959677 0.4959677 0.5080645), wk = 0.0029940 k( 286) = ( 0.4919355 0.4919355 0.5161290), wk = 0.0029940 k( 287) = ( 0.4879032 0.4879032 0.5241936), wk = 0.0029940 k( 288) = ( 0.4838710 0.4838710 0.5322581), wk = 0.0029940 k( 289) = ( 0.4798387 0.4798387 0.5403226), wk = 0.0029940 k( 290) = ( 0.4758064 0.4758064 0.5483871), wk = 0.0029940 k( 291) = ( 0.4717742 0.4717742 0.5564516), wk = 0.0029940 k( 292) = ( 0.4677419 0.4677419 0.5645161), wk = 0.0029940 k( 293) = ( 0.4637097 0.4637097 0.5725807), wk = 0.0029940 k( 294) = ( 0.4596774 0.4596774 0.5806452), wk = 0.0029940 k( 295) = ( 0.4556452 0.4556452 0.5887097), wk = 0.0029940 k( 296) = ( 0.4516129 0.4516129 0.5967742), wk = 0.0029940 k( 297) = ( 0.4475807 0.4475807 0.6048387), wk = 0.0029940 k( 298) = ( 0.4435484 0.4435484 0.6129032), wk = 0.0029940 k( 299) = ( 0.4395161 0.4395161 0.6209677), wk = 0.0029940 k( 300) = ( 0.4354839 0.4354839 0.6290323), wk = 0.0029940 k( 301) = ( 0.4314516 0.4314516 0.6370968), wk = 0.0029940 k( 302) = ( 0.4274193 0.4274193 0.6451613), wk = 0.0029940 k( 303) = ( 0.4233871 0.4233871 0.6532258), wk = 0.0029940 k( 304) = ( 0.4193548 0.4193548 0.6612903), wk = 0.0029940 k( 305) = ( 0.4153226 0.4153226 0.6693548), wk = 0.0029940 k( 306) = ( 0.4112903 0.4112903 0.6774193), wk = 0.0029940 k( 307) = ( 0.4072581 0.4072581 0.6854839), wk = 0.0029940 k( 308) = ( 0.4032258 0.4032258 0.6935484), wk = 0.0029940 k( 309) = ( 0.3991936 0.3991935 0.7016129), wk = 0.0029940 k( 310) = ( 0.3951613 0.3951613 0.7096774), wk = 0.0029940 k( 311) = ( 0.3911290 0.3911290 0.7177419), wk = 0.0029940 k( 312) = ( 0.3870968 0.3870968 0.7258064), wk = 0.0029940 k( 313) = ( 0.3830645 0.3830645 0.7338710), wk = 0.0029940 k( 314) = ( 0.3790323 0.3790323 0.7419355), wk = 0.0029940 k( 315) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029940 k( 316) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029940 k( 317) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0029940 k( 318) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0029940 k( 319) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0029940 k( 320) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0029940 k( 321) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0029940 k( 322) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0029940 k( 323) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0029940 k( 324) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0029940 k( 325) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0029940 k( 326) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0029940 k( 327) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0029940 k( 328) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0029940 k( 329) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0029940 k( 330) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0029940 k( 331) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0029940 k( 332) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0029940 k( 333) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0029940 k( 334) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029940 Dense grid: 33223 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 17933 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 120, 24) NL pseudopotentials 0.06 Mb ( 60, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 925) G-vector shells 0.00 Mb ( 288) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 120, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 68, 2, 24) Check: negative/imaginary core charge= -0.000005 0.000000 The potential is recalculated from file : ./KCl.save/charge-density.dat Starting wfc are 24 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.6 secs Computing kpt #: 2 total cpu time spent up to now is 2.8 secs Computing kpt #: 3 total cpu time spent up to now is 2.9 secs Computing kpt #: 4 total cpu time spent up to now is 3.1 secs Computing kpt #: 5 total cpu time spent up to now is 3.2 secs Computing kpt #: 6 total cpu time spent up to now is 3.4 secs Computing kpt #: 7 total cpu time spent up to now is 3.5 secs Computing kpt #: 8 total cpu time spent up to now is 3.7 secs Computing kpt #: 9 total cpu time spent up to now is 3.9 secs Computing kpt #: 10 total cpu time spent up to now is 4.0 secs Computing kpt #: 11 total cpu time spent up to now is 4.2 secs Computing kpt #: 12 total cpu time spent up to now is 4.3 secs Computing kpt #: 13 total cpu time spent up to now is 4.5 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 4.9 secs Computing kpt #: 17 total cpu time spent up to now is 5.0 secs Computing kpt #: 18 total cpu time spent up to now is 5.2 secs Computing kpt #: 19 total cpu time spent up to now is 5.3 secs Computing kpt #: 20 total cpu time spent up to now is 5.5 secs Computing kpt #: 21 total cpu time spent up to now is 5.6 secs Computing kpt #: 22 total cpu time spent up to now is 5.8 secs Computing kpt #: 23 total cpu time spent up to now is 6.0 secs Computing kpt 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Computing kpt #: 40 total cpu time spent up to now is 9.7 secs Computing kpt #: 41 total cpu time spent up to now is 9.9 secs Computing kpt #: 42 total cpu time spent up to now is 10.1 secs Computing kpt #: 43 total cpu time spent up to now is 10.3 secs Computing kpt #: 44 total cpu time spent up to now is 10.5 secs Computing kpt #: 45 total cpu time spent up to now is 10.6 secs Computing kpt #: 46 total cpu time spent up to now is 10.8 secs Computing kpt #: 47 total cpu time spent up to now is 11.0 secs Computing kpt #: 48 total cpu time spent up to now is 11.3 secs Computing kpt #: 49 total cpu time spent up to now is 11.5 secs Computing kpt #: 50 total cpu time spent up to now is 11.7 secs Computing kpt #: 51 total cpu time spent up to now is 11.9 secs Computing kpt #: 52 total cpu time spent up to now is 12.0 secs Computing kpt #: 53 total cpu time spent up to now is 12.2 secs Computing kpt #: 54 total cpu time spent up to now is 12.4 secs Computing kpt #: 55 total cpu time spent up to now is 12.6 secs Computing kpt #: 56 total cpu time spent up to now is 12.8 secs Computing kpt #: 57 total cpu time spent up to now is 13.0 secs Computing kpt #: 58 total cpu time spent up to now is 13.1 secs Computing kpt #: 59 total cpu time spent up to now is 13.3 secs Computing kpt #: 60 total cpu time spent up to now is 13.5 secs Computing kpt #: 61 total cpu time spent up to now is 13.7 secs Computing kpt #: 62 total cpu time spent up to now is 13.8 secs Computing kpt #: 63 total cpu time spent up to now is 14.0 secs Computing kpt #: 64 total cpu time spent up to now is 14.1 secs Computing kpt #: 65 total cpu time spent up to now is 14.3 secs Computing kpt #: 66 total cpu time spent up to now is 14.4 secs Computing kpt #: 67 total cpu time spent up to now is 14.6 secs Computing kpt #: 68 total cpu time spent up to now is 14.8 secs Computing kpt #: 69 total cpu time spent up to now is 14.9 secs Computing kpt #: 70 total cpu time spent up to now is 15.1 secs Computing kpt #: 71 total cpu time spent up to now is 15.2 secs Computing kpt #: 72 total cpu time spent up to now is 15.4 secs Computing kpt #: 73 total cpu time spent up to now is 15.5 secs Computing kpt #: 74 total cpu time spent up to now is 15.7 secs Computing kpt #: 75 total cpu time spent up to now is 15.8 secs Computing kpt #: 76 total cpu time spent up to now is 16.0 secs Computing kpt #: 77 total cpu time spent up to now is 16.1 secs Computing kpt #: 78 total cpu time spent up to now is 16.3 secs Computing kpt #: 79 total cpu time spent up to now is 16.4 secs Computing kpt #: 80 total cpu time spent up to now is 16.5 secs Computing kpt #: 81 total cpu time spent up to now is 16.7 secs Computing kpt #: 82 total cpu time spent up to now is 16.8 secs Computing kpt #: 83 total cpu time spent up to now is 17.0 secs Computing kpt #: 84 total cpu time spent up to now is 17.1 secs Computing kpt #: 85 total cpu time spent up to now is 17.3 secs Computing kpt #: 86 total cpu time spent up to now is 17.4 secs Computing kpt #: 87 total cpu time spent up to now is 17.6 secs Computing kpt #: 88 total cpu time spent up to now is 17.7 secs Computing kpt #: 89 total cpu time spent up to now is 17.9 secs Computing kpt #: 90 total cpu time spent up to now is 18.0 secs Computing kpt #: 91 total cpu time spent up to now is 18.2 secs Computing kpt #: 92 total cpu time spent up to now is 18.3 secs Computing kpt #: 93 total cpu time spent up to now is 18.5 secs Computing kpt #: 94 total cpu time spent up to now is 18.6 secs Computing kpt #: 95 total cpu time spent up to now is 18.8 secs Computing kpt #: 96 total cpu time spent up to now is 18.9 secs Computing kpt #: 97 total cpu time spent up to now is 19.1 secs Computing kpt #: 98 total cpu time spent up to now is 19.2 secs Computing kpt #: 99 total cpu time spent up to now is 19.4 secs Computing kpt #: 100 total cpu time spent up to now is 19.5 secs Computing kpt #: 101 total cpu time spent up to now is 19.7 secs Computing kpt #: 102 total cpu time spent up to now is 19.8 secs Computing kpt #: 103 total cpu time spent up to now is 20.0 secs Computing kpt #: 104 total cpu time spent up to now is 20.1 secs Computing kpt #: 105 total cpu time spent up to now is 20.3 secs Computing kpt #: 106 total cpu time spent up to now is 20.4 secs Computing kpt #: 107 total cpu time spent up to now is 20.6 secs Computing kpt #: 108 total cpu time spent up to now is 20.9 secs Computing kpt #: 109 total cpu time spent up to now is 21.1 secs Computing kpt #: 110 total cpu time spent up to now is 21.3 secs Computing kpt #: 111 total cpu time spent up to now is 21.5 secs Computing kpt #: 112 total cpu time spent up to now is 21.7 secs Computing kpt #: 113 total cpu time spent up to now is 21.9 secs Computing kpt #: 114 total cpu time spent up to now is 22.1 secs Computing kpt #: 115 total cpu time spent up to now is 22.3 secs Computing kpt #: 116 total cpu time spent up to now is 22.5 secs Computing kpt #: 117 total cpu time spent up to now is 22.7 secs Computing kpt #: 118 total cpu time spent up to now is 22.9 secs Computing kpt #: 119 total cpu time spent up to now is 23.0 secs Computing kpt #: 120 total cpu time spent up to now is 23.2 secs Computing kpt #: 121 total cpu time spent up to now is 23.4 secs Computing kpt #: 122 total cpu time spent up to now is 23.5 secs Computing kpt #: 123 total cpu time spent up to now is 23.7 secs Computing kpt #: 124 total cpu time spent up to now is 23.9 secs Computing kpt #: 125 total cpu time spent up to now is 24.1 secs Computing kpt #: 126 total cpu time spent up to now is 24.2 secs Computing kpt #: 127 total cpu time spent up to now is 24.4 secs Computing kpt #: 128 total cpu time spent up to now is 24.5 secs Computing kpt #: 129 total cpu time spent up to now is 24.7 secs Computing kpt #: 130 total cpu time spent up to now is 24.8 secs Computing kpt #: 131 total cpu time spent up to now is 25.0 secs Computing kpt #: 132 total cpu time spent up to now is 25.2 secs Computing kpt #: 133 total cpu time spent up to now is 25.3 secs Computing kpt #: 134 total cpu time spent up to now is 25.5 secs Computing kpt #: 135 total cpu time spent up to now is 25.6 secs Computing kpt #: 136 total cpu time spent up to now is 25.8 secs Computing kpt #: 137 total cpu time spent up to now is 25.9 secs Computing kpt #: 138 total cpu time spent up to now is 26.1 secs Computing kpt #: 139 total cpu time spent up to now is 26.2 secs Computing kpt #: 140 total cpu time spent up to now is 26.4 secs Computing kpt #: 141 total cpu time spent up to now is 26.5 secs Computing kpt #: 142 total cpu time spent up to now is 26.7 secs Computing kpt #: 143 total cpu time spent up to now is 26.8 secs Computing kpt #: 144 total cpu time spent up to now is 27.0 secs Computing kpt #: 145 total cpu time spent up to now is 27.2 secs Computing kpt #: 146 total cpu time spent up to now is 27.3 secs Computing kpt #: 147 total cpu time spent up to now is 27.5 secs Computing kpt #: 148 total cpu time spent up to now is 27.6 secs Computing kpt #: 149 total cpu time spent up to now is 27.8 secs Computing kpt #: 150 total cpu time spent up to now is 27.9 secs Computing kpt #: 151 total cpu time spent up to now is 28.1 secs Computing kpt #: 152 total cpu time spent up to now is 28.3 secs Computing kpt #: 153 total cpu time spent up to now is 28.4 secs Computing kpt #: 154 total cpu time spent up to now is 28.6 secs Computing kpt #: 155 total cpu time spent up to now is 28.7 secs Computing kpt #: 156 total cpu time spent up to now is 28.9 secs Computing kpt #: 157 total cpu time spent up to now is 29.0 secs Computing kpt #: 158 total cpu time spent up to now is 29.2 secs Computing kpt #: 159 total cpu time spent up to now is 29.3 secs Computing kpt #: 160 total cpu time spent up to now is 29.5 secs Computing kpt #: 161 total cpu time spent up to now is 29.6 secs Computing kpt #: 162 total cpu time spent up to now is 29.8 secs Computing kpt #: 163 total cpu time spent up to now is 29.9 secs Computing kpt #: 164 total cpu time spent up to now is 30.1 secs Computing kpt #: 165 total cpu time spent up to now is 30.2 secs Computing kpt #: 166 total cpu time spent up to now is 30.4 secs Computing kpt #: 167 total cpu time spent up to now is 30.5 secs Computing kpt #: 168 total cpu time spent up to now is 30.7 secs Computing kpt #: 169 total cpu time spent up to now is 30.8 secs Computing kpt #: 170 total cpu time spent up to now is 31.0 secs Computing kpt #: 171 total cpu time spent up to now is 31.1 secs Computing kpt #: 172 total cpu time spent up to now is 31.3 secs Computing kpt #: 173 total cpu time spent up to now is 31.4 secs Computing kpt #: 174 total cpu time spent up to now is 31.6 secs Computing kpt #: 175 total cpu time spent up to now is 31.7 secs Computing kpt #: 176 total cpu time spent up to now is 31.9 secs Computing kpt #: 177 total cpu time spent up to now is 32.1 secs Computing kpt #: 178 total cpu time spent up to now is 32.2 secs Computing kpt #: 179 total cpu time spent up to now is 32.4 secs Computing kpt #: 180 total cpu time spent up to now is 32.5 secs Computing kpt #: 181 total cpu time spent up to now is 32.7 secs Computing kpt #: 182 total cpu time spent up to now is 32.8 secs Computing kpt #: 183 total cpu time spent up to now is 33.0 secs Computing kpt #: 184 total cpu time spent up to now is 33.1 secs Computing kpt #: 185 total cpu time spent up to now is 33.3 secs Computing kpt #: 186 total cpu time spent up to now is 33.5 secs Computing kpt #: 187 total cpu time spent up to now is 33.7 secs Computing kpt #: 188 total cpu time spent up to now is 33.8 secs Computing kpt #: 189 total cpu time spent up to now is 34.0 secs Computing kpt #: 190 total cpu time spent up to now is 34.2 secs Computing kpt #: 191 total cpu time spent up to now is 34.3 secs Computing kpt #: 192 total cpu time spent up to now is 34.5 secs Computing kpt #: 193 total cpu time spent up to now is 34.7 secs Computing kpt #: 194 total cpu time spent up to now is 34.9 secs Computing kpt #: 195 total cpu time spent up to now is 35.0 secs Computing kpt #: 196 total cpu time spent up to now is 35.2 secs Computing kpt #: 197 total cpu time spent up to now is 35.3 secs Computing kpt #: 198 total cpu time spent up to now is 35.5 secs Computing kpt #: 199 total cpu time spent up to now is 35.7 secs Computing kpt #: 200 total cpu time spent up to now is 35.8 secs Computing kpt #: 201 total cpu time spent up to now is 36.0 secs Computing kpt #: 202 total cpu time spent up to now is 36.2 secs Computing kpt #: 203 total cpu time spent up to now is 36.4 secs Computing kpt #: 204 total cpu time spent up to now is 36.5 secs Computing kpt #: 205 total cpu time spent up to now is 36.7 secs Computing kpt #: 206 total cpu time spent up to now is 37.0 secs Computing kpt #: 207 total cpu time spent up to now is 37.1 secs Computing kpt #: 208 total cpu time spent up to now is 37.4 secs Computing kpt #: 209 total cpu time spent up to now is 37.6 secs Computing kpt #: 210 total cpu time spent up to now is 37.9 secs Computing kpt #: 211 total cpu time spent up to now is 38.1 secs Computing kpt #: 212 total cpu time spent up to now is 38.3 secs Computing kpt #: 213 total cpu time spent up to now is 38.4 secs Computing kpt #: 214 total cpu time spent up to now is 38.6 secs Computing kpt #: 215 total cpu time spent up to now is 38.7 secs Computing kpt #: 216 total cpu time spent up to now is 38.9 secs Computing kpt #: 217 total cpu time spent up to now is 39.0 secs Computing kpt #: 218 total cpu time spent up to now is 39.2 secs Computing kpt #: 219 total cpu time spent up to now is 39.3 secs Computing kpt #: 220 total cpu time spent up to now is 39.4 secs Computing kpt #: 221 total cpu time spent up to now is 39.6 secs Computing kpt #: 222 total cpu time spent up to now is 39.7 secs Computing kpt #: 223 total cpu time spent up to now is 39.9 secs Computing kpt #: 224 total cpu time spent up to now is 40.0 secs Computing kpt #: 225 total cpu time spent up to now is 40.2 secs Computing kpt #: 226 total cpu time spent up to now is 40.3 secs Computing kpt #: 227 total cpu time spent up to now is 40.5 secs Computing kpt #: 228 total cpu time spent up to now is 40.6 secs Computing kpt #: 229 total cpu time spent up to now is 40.8 secs Computing kpt #: 230 total cpu time spent up to now is 40.9 secs Computing kpt #: 231 total cpu time spent up to now is 41.1 secs Computing kpt #: 232 total cpu time spent up to now is 41.2 secs Computing kpt #: 233 total cpu time spent up to now is 41.4 secs Computing kpt #: 234 total cpu time spent up to now is 41.6 secs Computing kpt #: 235 total cpu time spent up to now is 41.7 secs Computing kpt #: 236 total cpu time spent up to now is 41.9 secs Computing kpt #: 237 total cpu time spent up to now is 42.0 secs Computing kpt #: 238 total cpu time spent up to now is 42.2 secs Computing kpt #: 239 total cpu time spent up to now is 42.3 secs Computing kpt #: 240 total cpu time spent up to now is 42.5 secs Computing kpt #: 241 total cpu time spent up to now is 42.6 secs Computing kpt #: 242 total cpu time spent up to now is 42.8 secs Computing kpt #: 243 total cpu time spent up to now is 42.9 secs Computing kpt #: 244 total cpu time spent up to now is 43.0 secs Computing kpt #: 245 total cpu time spent up to now is 43.2 secs Computing kpt #: 246 total cpu time spent up to now is 43.3 secs Computing kpt #: 247 total cpu time spent up to now is 43.5 secs Computing kpt #: 248 total cpu time spent up to now is 43.6 secs Computing kpt #: 249 total cpu time spent up to now is 43.8 secs Computing kpt #: 250 total cpu time spent up to now is 43.9 secs Computing kpt #: 251 total cpu time spent up to now is 44.0 secs Computing kpt #: 252 total cpu time spent up to now is 44.2 secs Computing kpt #: 253 total cpu time spent up to now is 44.3 secs Computing kpt #: 254 total cpu time spent up to now is 44.5 secs Computing kpt #: 255 total cpu time spent up to now is 44.6 secs Computing kpt #: 256 total cpu time spent up to now is 44.8 secs Computing kpt #: 257 total cpu time spent up to now is 44.9 secs Computing kpt #: 258 total cpu time spent up to now is 45.1 secs Computing kpt #: 259 total cpu time spent up to now is 45.2 secs Computing kpt #: 260 total cpu time spent up to now is 45.3 secs Computing kpt #: 261 total cpu time spent up to now is 45.5 secs Computing kpt #: 262 total cpu time spent up to now is 45.6 secs Computing kpt #: 263 total cpu time spent up to now is 45.8 secs Computing kpt #: 264 total cpu time spent up to now is 45.9 secs Computing kpt #: 265 total cpu time spent up to now is 46.1 secs Computing kpt #: 266 total cpu time spent up to now is 46.2 secs Computing kpt #: 267 total cpu time spent up to now is 46.4 secs Computing kpt #: 268 total cpu time spent up to now is 46.6 secs Computing kpt #: 269 total cpu time spent up to now is 46.8 secs Computing kpt #: 270 total cpu time spent up to now is 47.0 secs Computing kpt #: 271 total cpu time spent up to now is 47.2 secs Computing kpt #: 272 total cpu time spent up to now is 47.4 secs Computing kpt #: 273 total cpu time spent up to now is 47.6 secs Computing kpt #: 274 total cpu time spent up to now is 47.8 secs Computing kpt #: 275 total cpu time spent up to now is 48.0 secs Computing kpt #: 276 total cpu time spent up to now is 48.2 secs Computing kpt #: 277 total cpu time spent up to now is 48.3 secs Computing kpt #: 278 total cpu time spent up to now is 48.5 secs Computing kpt #: 279 total cpu time spent up to now is 48.7 secs Computing kpt #: 280 total cpu time spent up to now is 48.8 secs Computing kpt #: 281 total cpu time spent up to now is 49.0 secs Computing kpt #: 282 total cpu time spent up to now is 49.2 secs Computing kpt #: 283 total cpu time spent up to now is 49.3 secs Computing kpt #: 284 total cpu time spent up to now is 49.5 secs Computing kpt #: 285 total cpu time spent up to now is 49.7 secs Computing kpt #: 286 total cpu time spent up to now is 49.8 secs Computing kpt #: 287 total cpu time spent up to now is 50.0 secs Computing kpt #: 288 total cpu time spent up to now is 50.2 secs Computing kpt #: 289 total cpu time spent up to now is 50.3 secs Computing kpt #: 290 total cpu time spent up to now is 50.5 secs Computing kpt #: 291 total cpu time spent up to now is 50.7 secs Computing kpt #: 292 total cpu time spent up to now is 50.9 secs Computing kpt #: 293 total cpu time spent up to now is 51.1 secs Computing kpt #: 294 total cpu time spent up to now is 51.3 secs Computing kpt #: 295 total cpu time spent up to now is 51.5 secs Computing kpt #: 296 total cpu time spent up to now is 51.7 secs Computing kpt #: 297 total cpu time spent up to now is 51.9 secs Computing kpt #: 298 total cpu time spent up to now is 52.1 secs Computing kpt #: 299 total cpu time spent up to now is 52.3 secs Computing kpt #: 300 total cpu time spent up to now is 52.5 secs Computing kpt #: 301 total cpu time spent up to now is 52.6 secs Computing kpt #: 302 total cpu time spent up to now is 52.8 secs Computing kpt #: 303 total cpu time spent up to now is 53.0 secs Computing kpt #: 304 total cpu time spent up to now is 53.1 secs Computing kpt #: 305 total cpu time spent up to now is 53.3 secs Computing kpt #: 306 total cpu time spent up to now is 53.4 secs Computing kpt #: 307 total cpu time spent up to now is 53.6 secs Computing kpt #: 308 total cpu time spent up to now is 53.7 secs Computing kpt #: 309 total cpu time spent up to now is 53.8 secs Computing kpt #: 310 total cpu time spent up to now is 54.0 secs Computing kpt #: 311 total cpu time spent up to now is 54.1 secs Computing kpt #: 312 total cpu time spent up to now is 54.3 secs Computing kpt #: 313 total cpu time spent up to now is 54.4 secs Computing kpt #: 314 total cpu time spent up to now is 54.6 secs Computing kpt #: 315 total cpu time spent up to now is 54.7 secs Computing kpt #: 316 total cpu time spent up to now is 54.9 secs Computing kpt #: 317 total cpu time spent up to now is 55.0 secs Computing kpt #: 318 total cpu time spent up to now is 55.2 secs Computing kpt #: 319 total cpu time spent up to now is 55.3 secs Computing kpt #: 320 total cpu time spent up to now is 55.5 secs Computing kpt #: 321 total cpu time spent up to now is 55.7 secs Computing kpt #: 322 total cpu time spent up to now is 55.8 secs Computing kpt #: 323 total cpu time spent up to now is 56.0 secs Computing kpt #: 324 total cpu time spent up to now is 56.1 secs Computing kpt #: 325 total cpu time spent up to now is 56.3 secs Computing kpt #: 326 total cpu time spent up to now is 56.5 secs Computing kpt #: 327 total cpu time spent up to now is 56.7 secs Computing kpt #: 328 total cpu time spent up to now is 56.9 secs Computing kpt #: 329 total cpu time spent up to now is 57.0 secs Computing kpt #: 330 total cpu time spent up to now is 57.2 secs Computing kpt #: 331 total cpu time spent up to now is 57.4 secs Computing kpt #: 332 total cpu time spent up to now is 57.6 secs Computing kpt #: 333 total cpu time spent up to now is 57.8 secs Computing kpt #: 334 total cpu time spent up to now is 58.0 secs ethr = 6.25E-08, avg # of iterations = 20.4 total cpu time spent up to now is 58.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2229 PWs) bands (ev): -26.3599 -26.3599 -11.2593 -11.2593 -10.0005 -10.0005 -9.7342 -9.7342 -9.7342 -9.7342 0.7660 0.7660 0.8892 0.8892 0.8892 0.8892 6.0092 6.0092 9.2073 9.2073 9.2073 9.2073 9.2100 9.2100 k = 0.0100-0.0058 0.0082 ( 2229 PWs) bands (ev): -26.3599 -26.3599 -11.2596 -11.2596 -10.0003 -10.0003 -9.7343 -9.7343 -9.7339 -9.7339 0.7651 0.7651 0.8877 0.8877 0.8889 0.8889 6.0126 6.0126 9.2048 9.2048 9.2099 9.2099 9.2119 9.2119 k = 0.0200-0.0115 0.0163 ( 2229 PWs) bands (ev): -26.3599 -26.3599 -11.2604 -11.2604 -10.0000 -10.0000 -9.7344 -9.7344 -9.7332 -9.7332 0.7625 0.7625 0.8833 0.8833 0.8881 0.8881 6.0227 6.0227 9.1957 9.1957 9.2176 9.2176 9.2195 9.2195 k = 0.0300-0.0173 0.0245 ( 2229 PWs) bands (ev): -26.3598 -26.3598 -11.2618 -11.2618 -9.9994 -9.9994 -9.7347 -9.7347 -9.7319 -9.7319 0.7578 0.7578 0.8763 0.8763 0.8866 0.8866 6.0394 6.0394 9.1804 9.1804 9.2305 9.2305 9.2325 9.2325 k = 0.0400-0.0231 0.0327 ( 2221 PWs) bands (ev): -26.3597 -26.3597 -11.2636 -11.2636 -9.9986 -9.9986 -9.7350 -9.7350 -9.7302 -9.7302 0.7510 0.7510 0.8671 0.8671 0.8846 0.8846 6.0625 6.0625 9.1592 9.1592 9.2485 9.2485 9.2506 9.2506 k = 0.0500-0.0289 0.0408 ( 2217 PWs) bands (ev): -26.3595 -26.3595 -11.2660 -11.2660 -9.9976 -9.9976 -9.7355 -9.7355 -9.7280 -9.7280 0.7414 0.7414 0.8564 0.8564 0.8820 0.8820 6.0919 6.0919 9.1326 9.1326 9.2716 9.2716 9.2738 9.2738 k = 0.0600-0.0346 0.0490 ( 2213 PWs) bands (ev): -26.3594 -26.3594 -11.2687 -11.2687 -9.9965 -9.9965 -9.7361 -9.7361 -9.7254 -9.7254 0.7288 0.7288 0.8450 0.8450 0.8789 0.8789 6.1271 6.1271 9.1009 9.1009 9.2998 9.2998 9.3021 9.3021 k = 0.0700-0.0404 0.0572 ( 2209 PWs) bands (ev): -26.3592 -26.3592 -11.2718 -11.2718 -9.9953 -9.9953 -9.7367 -9.7367 -9.7224 -9.7224 0.7126 0.7126 0.8335 0.8335 0.8752 0.8752 6.1679 6.1679 9.0645 9.0645 9.3329 9.3329 9.3354 9.3354 k = 0.0800-0.0462 0.0653 ( 2209 PWs) bands (ev): -26.3590 -26.3590 -11.2752 -11.2752 -9.9941 -9.9941 -9.7375 -9.7375 -9.7191 -9.7191 0.6929 0.6929 0.8225 0.8225 0.8711 0.8711 6.2139 6.2139 9.0240 9.0240 9.3709 9.3709 9.3737 9.3737 k = 0.0900-0.0520 0.0735 ( 2209 PWs) bands (ev): -26.3588 -26.3588 -11.2788 -11.2788 -9.9930 -9.9930 -9.7384 -9.7384 -9.7155 -9.7155 0.6698 0.6698 0.8123 0.8123 0.8665 0.8665 6.2648 6.2648 8.9797 8.9797 9.4138 9.4138 9.4168 9.4168 k = 0.1000-0.0577 0.0816 ( 2201 PWs) bands (ev): -26.3586 -26.3586 -11.2825 -11.2825 -9.9918 -9.9918 -9.7393 -9.7393 -9.7118 -9.7118 0.6437 0.6437 0.8027 0.8027 0.8615 0.8615 6.3201 6.3201 8.9322 8.9322 9.4615 9.4615 9.4648 9.4648 k = 0.1100-0.0635 0.0898 ( 2205 PWs) bands (ev): -26.3583 -26.3583 -11.2863 -11.2863 -9.9908 -9.9908 -9.7404 -9.7404 -9.7079 -9.7079 0.6153 0.6153 0.7938 0.7938 0.8561 0.8561 6.3794 6.3794 8.8819 8.8819 9.5139 9.5139 9.5174 9.5174 k = 0.1200-0.0693 0.0980 ( 2201 PWs) bands (ev): -26.3580 -26.3580 -11.2900 -11.2900 -9.9898 -9.9898 -9.7415 -9.7415 -9.7039 -9.7039 0.5850 0.5850 0.7852 0.7852 0.8503 0.8503 6.4425 6.4425 8.8292 8.8292 9.5708 9.5708 9.5747 9.5747 k = 0.1300-0.0751 0.1061 ( 2213 PWs) bands (ev): -26.3577 -26.3577 -11.2937 -11.2937 -9.9891 -9.9891 -9.7427 -9.7427 -9.7001 -9.7001 0.5535 0.5535 0.7770 0.7770 0.8443 0.8443 6.5088 6.5088 8.7747 8.7747 9.6322 9.6322 9.6364 9.6364 k = 0.1400-0.0808 0.1143 ( 2213 PWs) bands (ev): -26.3574 -26.3574 -11.2972 -11.2972 -9.9885 -9.9885 -9.7440 -9.7440 -9.6964 -9.6964 0.5212 0.5212 0.7689 0.7689 0.8379 0.8379 6.5780 6.5780 8.7187 8.7187 9.6980 9.6980 9.7026 9.7026 k = 0.1500-0.0866 0.1225 ( 2213 PWs) bands (ev): -26.3571 -26.3571 -11.3004 -11.3004 -9.9881 -9.9881 -9.7454 -9.7454 -9.6929 -9.6929 0.4888 0.4888 0.7610 0.7610 0.8313 0.8313 6.6499 6.6499 8.6616 8.6616 9.7680 9.7680 9.7730 9.7730 k = 0.1600-0.0924 0.1306 ( 2221 PWs) bands (ev): -26.3568 -26.3568 -11.3034 -11.3034 -9.9879 -9.9879 -9.7468 -9.7468 -9.6897 -9.6897 0.4565 0.4565 0.7531 0.7531 0.8245 0.8245 6.7241 6.7241 8.6038 8.6038 9.8421 9.8421 9.8474 9.8474 k = 0.1700-0.0981 0.1388 ( 2225 PWs) bands (ev): -26.3564 -26.3564 -11.3059 -11.3059 -9.9880 -9.9880 -9.7483 -9.7483 -9.6870 -9.6870 0.4247 0.4247 0.7453 0.7453 0.8176 0.8176 6.8003 6.8003 8.5454 8.5454 9.9202 9.9202 9.9259 9.9259 k = 0.1800-0.1039 0.1470 ( 2225 PWs) bands (ev): -26.3560 -26.3560 -11.3080 -11.3080 -9.9882 -9.9882 -9.7498 -9.7498 -9.6848 -9.6848 0.3939 0.3939 0.7375 0.7375 0.8105 0.8105 6.8783 6.8783 8.4870 8.4870 10.0020 10.0020 10.0081 10.0081 k = 0.1900-0.1097 0.1551 ( 2217 PWs) bands (ev): -26.3556 -26.3556 -11.3096 -11.3096 -9.9887 -9.9887 -9.7514 -9.7514 -9.6831 -9.6831 0.3642 0.3642 0.7297 0.7297 0.8033 0.8033 6.9579 6.9579 8.4286 8.4286 10.0875 10.0875 10.0940 10.0940 k = 0.2000-0.1155 0.1633 ( 2225 PWs) bands (ev): -26.3553 -26.3553 -11.3106 -11.3106 -9.9894 -9.9894 -9.7530 -9.7530 -9.6822 -9.6822 0.3359 0.3359 0.7220 0.7220 0.7961 0.7961 7.0389 7.0389 8.3706 8.3706 10.1763 10.1763 10.1833 10.1833 k = 0.2100-0.1212 0.1715 ( 2225 PWs) bands (ev): -26.3549 -26.3549 -11.3111 -11.3111 -9.9904 -9.9904 -9.7547 -9.7547 -9.6819 -9.6819 0.3092 0.3092 0.7144 0.7144 0.7889 0.7889 7.1210 7.1210 8.3131 8.3131 10.2685 10.2685 10.2759 10.2759 k = 0.2200-0.1270 0.1796 ( 2225 PWs) bands (ev): -26.3545 -26.3545 -11.3109 -11.3109 -9.9916 -9.9916 -9.7564 -9.7564 -9.6824 -9.6824 0.2842 0.2842 0.7069 0.7069 0.7817 0.7817 7.2042 7.2042 8.2564 8.2564 10.3636 10.3636 10.3714 10.3714 k = 0.2300-0.1328 0.1878 ( 2229 PWs) bands (ev): -26.3541 -26.3541 -11.3101 -11.3101 -9.9930 -9.9930 -9.7581 -9.7581 -9.6838 -9.6838 0.2612 0.2612 0.6995 0.6995 0.7745 0.7745 7.2883 7.2883 8.2006 8.2006 10.4338 10.4338 10.4615 10.4615 k = 0.2400-0.1386 0.1960 ( 2221 PWs) bands (ev): -26.3536 -26.3536 -11.3086 -11.3086 -9.9946 -9.9946 -9.7598 -9.7598 -9.6859 -9.6859 0.2403 0.2403 0.6922 0.6922 0.7675 0.7675 7.3731 7.3731 8.1459 8.1459 10.4627 10.4627 10.5620 10.5620 k = 0.2500-0.1443 0.2041 ( 2221 PWs) bands (ev): -26.3532 -26.3532 -11.3065 -11.3065 -9.9964 -9.9964 -9.7615 -9.7615 -9.6890 -9.6890 0.2214 0.2214 0.6850 0.6850 0.7605 0.7605 7.4586 7.4586 8.0924 8.0924 10.4920 10.4920 10.6647 10.6647 k = 0.2600-0.1501 0.2123 ( 2221 PWs) bands (ev): -26.3528 -26.3528 -11.3036 -11.3036 -9.9985 -9.9985 -9.7632 -9.7632 -9.6929 -9.6929 0.2047 0.2047 0.6781 0.6781 0.7537 0.7537 7.5447 7.5447 8.0403 8.0403 10.5217 10.5217 10.7693 10.7693 k = 0.2700-0.1559 0.2205 ( 2229 PWs) bands (ev): -26.3524 -26.3524 -11.3001 -11.3001 -10.0008 -10.0008 -9.7650 -9.7650 -9.6976 -9.6976 0.1902 0.1902 0.6713 0.6713 0.7471 0.7471 7.6311 7.6311 7.9897 7.9897 10.5516 10.5516 10.8755 10.8755 k = 0.2800-0.1617 0.2286 ( 2233 PWs) bands (ev): -26.3520 -26.3520 -11.2959 -11.2959 -10.0034 -10.0034 -9.7667 -9.7667 -9.7031 -9.7031 0.1778 0.1778 0.6647 0.6647 0.7406 0.7406 7.7178 7.7178 7.9406 7.9406 10.5816 10.5816 10.9829 10.9829 k = 0.2900-0.1674 0.2368 ( 2233 PWs) bands (ev): -26.3516 -26.3516 -11.2910 -11.2910 -10.0062 -10.0062 -9.7684 -9.7684 -9.7094 -9.7094 0.1675 0.1675 0.6584 0.6584 0.7343 0.7343 7.8048 7.8048 7.8932 7.8932 10.6117 10.6117 11.0910 11.0910 k = 0.3000-0.1732 0.2449 ( 2233 PWs) bands (ev): -26.3512 -26.3512 -11.2856 -11.2856 -10.0092 -10.0092 -9.7701 -9.7701 -9.7163 -9.7163 0.1592 0.1592 0.6522 0.6522 0.7283 0.7283 7.8476 7.8476 7.8918 7.8918 10.6417 10.6417 11.1993 11.1993 k = 0.3100-0.1790 0.2531 ( 2237 PWs) bands (ev): -26.3508 -26.3508 -11.2795 -11.2795 -10.0124 -10.0124 -9.7717 -9.7717 -9.7238 -9.7238 0.1529 0.1529 0.6464 0.6464 0.7225 0.7225 7.8038 7.8038 7.9788 7.9788 10.6715 10.6715 11.3073 11.3074 k = 0.3200-0.1848 0.2613 ( 2245 PWs) bands (ev): -26.3505 -26.3505 -11.2729 -11.2729 -10.0159 -10.0159 -9.7733 -9.7733 -9.7319 -9.7319 0.1484 0.1484 0.6408 0.6408 0.7169 0.7169 7.7620 7.7620 8.0655 8.0655 10.7008 10.7008 11.4144 11.4144 k = 0.3300-0.1905 0.2694 ( 2233 PWs) bands (ev): -26.3501 -26.3501 -11.2658 -11.2658 -10.0197 -10.0197 -9.7748 -9.7748 -9.7403 -9.7403 0.1456 0.1456 0.6355 0.6355 0.7116 0.7116 7.7221 7.7221 8.1518 8.1518 10.7297 10.7297 11.4288 11.4288 k = 0.3400-0.1963 0.2776 ( 2233 PWs) bands (ev): -26.3497 -26.3497 -11.2584 -11.2584 -10.0237 -10.0237 -9.7763 -9.7763 -9.7490 -9.7490 0.1444 0.1444 0.6305 0.6305 0.7066 0.7066 7.6842 7.6842 8.2375 8.2375 10.7580 10.7580 11.4039 11.4039 k = 0.3500-0.2021 0.2858 ( 2233 PWs) bands (ev): -26.3494 -26.3494 -11.2505 -11.2505 -10.0279 -10.0279 -9.7778 -9.7778 -9.7579 -9.7579 0.1446 0.1446 0.6257 0.6257 0.7019 0.7019 7.6484 7.6484 8.3223 8.3223 10.7855 10.7855 11.3708 11.3708 k = 0.3600-0.2078 0.2939 ( 2229 PWs) bands (ev): -26.3491 -26.3491 -11.2424 -11.2424 -10.0324 -10.0324 -9.7792 -9.7792 -9.7667 -9.7667 0.1460 0.1460 0.6213 0.6213 0.6974 0.6974 7.6147 7.6147 8.4059 8.4059 10.8121 10.8121 11.3310 11.3310 k = 0.3700-0.2136 0.3021 ( 2229 PWs) bands (ev): -26.3488 -26.3488 -11.2342 -11.2342 -10.0370 -10.0370 -9.7805 -9.7805 -9.7755 -9.7755 0.1484 0.1484 0.6171 0.6171 0.6932 0.6932 7.5832 7.5832 8.4881 8.4881 10.8376 10.8376 11.2859 11.2859 k = 0.3800-0.2194 0.3103 ( 2237 PWs) bands (ev): -26.3485 -26.3485 -11.2259 -11.2259 -10.0419 -10.0419 -9.7842 -9.7842 -9.7817 -9.7817 0.1517 0.1517 0.6133 0.6133 0.6894 0.6894 7.5539 7.5539 8.5683 8.5683 10.8619 10.8619 11.2374 11.2374 k = 0.3900-0.2252 0.3184 ( 2241 PWs) bands (ev): -26.3482 -26.3482 -11.2176 -11.2176 -10.0469 -10.0469 -9.7924 -9.7924 -9.7829 -9.7829 0.1556 0.1556 0.6098 0.6098 0.6858 0.6858 7.5268 7.5268 8.6462 8.6462 10.8849 10.8849 11.1872 11.1872 k = 0.4000-0.2309 0.3266 ( 2249 PWs) bands (ev): -26.3480 -26.3480 -11.2095 -11.2095 -10.0520 -10.0520 -9.8003 -9.8003 -9.7840 -9.7840 0.1600 0.1600 0.6066 0.6066 0.6826 0.6826 7.5020 7.5020 8.7212 8.7212 10.9064 10.9064 11.1373 11.1373 k = 0.4100-0.2367 0.3348 ( 2241 PWs) bands (ev): -26.3478 -26.3478 -11.2016 -11.2016 -10.0571 -10.0571 -9.8075 -9.8075 -9.7850 -9.7850 0.1647 0.1647 0.6037 0.6037 0.6796 0.6796 7.4795 7.4795 8.7926 8.7926 10.9263 10.9263 11.0891 11.0891 k = 0.4200-0.2425 0.3429 ( 2241 PWs) bands (ev): -26.3476 -26.3476 -11.1942 -11.1942 -10.0620 -10.0620 -9.8142 -9.8142 -9.7859 -9.7859 0.1694 0.1694 0.6011 0.6011 0.6770 0.6770 7.4593 7.4593 8.8599 8.8599 10.9445 10.9445 11.0441 11.0441 k = 0.4300-0.2483 0.3511 ( 2245 PWs) bands (ev): -26.3474 -26.3474 -11.1872 -11.1872 -10.0668 -10.0668 -9.8202 -9.8202 -9.7866 -9.7866 0.1740 0.1740 0.5988 0.5988 0.6747 0.6747 7.4414 7.4414 8.9222 8.9222 10.9608 10.9608 11.0033 11.0033 k = 0.4400-0.2540 0.3593 ( 2244 PWs) bands (ev): -26.3472 -26.3472 -11.1809 -11.1809 -10.0712 -10.0712 -9.8254 -9.8254 -9.7873 -9.7873 0.1784 0.1784 0.5968 0.5968 0.6727 0.6727 7.4259 7.4259 8.9787 8.9787 10.9677 10.9677 10.9752 10.9752 k = 0.4500-0.2598 0.3674 ( 2244 PWs) bands (ev): -26.3471 -26.3471 -11.1753 -11.1753 -10.0753 -10.0753 -9.8299 -9.8299 -9.7879 -9.7879 0.1824 0.1824 0.5952 0.5952 0.6710 0.6710 7.4127 7.4127 9.0285 9.0285 10.9377 10.9377 10.9876 10.9876 k = 0.4600-0.2656 0.3756 ( 2240 PWs) bands (ev): -26.3470 -26.3470 -11.1706 -11.1706 -10.0787 -10.0787 -9.8335 -9.8335 -9.7884 -9.7884 0.1858 0.1858 0.5938 0.5938 0.6696 0.6696 7.4019 7.4019 9.0708 9.0708 10.9137 10.9137 10.9978 10.9978 k = 0.4700-0.2714 0.3838 ( 2240 PWs) bands (ev): -26.3469 -26.3469 -11.1669 -11.1669 -10.0815 -10.0815 -9.8364 -9.8364 -9.7888 -9.7888 0.1886 0.1886 0.5928 0.5928 0.6685 0.6685 7.3935 7.3935 9.1047 9.1047 10.8954 10.8954 11.0058 11.0058 k = 0.4800-0.2771 0.3919 ( 2248 PWs) bands (ev): -26.3469 -26.3469 -11.1641 -11.1641 -10.0837 -10.0837 -9.8385 -9.8385 -9.7891 -9.7891 0.1907 0.1907 0.5920 0.5920 0.6677 0.6677 7.3875 7.3875 9.1295 9.1295 10.8828 10.8828 11.0116 11.0116 k = 0.4900-0.2829 0.4001 ( 2232 PWs) bands (ev): -26.3468 -26.3468 -11.1624 -11.1624 -10.0849 -10.0849 -9.8397 -9.8397 -9.7892 -9.7892 0.1920 0.1920 0.5916 0.5916 0.6673 0.6673 7.3839 7.3839 9.1446 9.1446 10.8755 10.8755 11.0151 11.0151 k = 0.5000-0.2887 0.4082 ( 2232 PWs) bands (ev): -26.3468 -26.3468 -11.1619 -11.1619 -10.0853 -10.0853 -9.8401 -9.8401 -9.7893 -9.7893 0.1924 0.1924 0.5914 0.5914 0.6671 0.6671 7.3827 7.3827 9.1497 9.1497 10.8730 10.8730 11.0163 11.0163 k = 0.5000-0.2887 0.4082 ( 2232 PWs) bands (ev): -26.3468 -26.3468 -11.1619 -11.1619 -10.0853 -10.0853 -9.8401 -9.8401 -9.7893 -9.7893 0.1924 0.1924 0.5914 0.5914 0.6671 0.6671 7.3827 7.3827 9.1497 9.1497 10.8730 10.8730 11.0163 11.0163 k = 0.5000-0.2771 0.4164 ( 2236 PWs) bands (ev): -26.3468 -26.3468 -11.1623 -11.1623 -10.0851 -10.0851 -9.8399 -9.8399 -9.7890 -9.7890 0.1927 0.1927 0.5906 0.5906 0.6663 0.6663 7.3855 7.3855 9.1531 9.1531 10.8673 10.8673 11.0185 11.0185 k = 0.5000-0.2656 0.4246 ( 2236 PWs) bands (ev): -26.3468 -26.3468 -11.1635 -11.1635 -10.0846 -10.0846 -9.8395 -9.8395 -9.7883 -9.7883 0.1936 0.1936 0.5883 0.5883 0.6638 0.6638 7.3937 7.3937 9.1632 9.1632 10.8503 10.8503 11.0252 11.0252 k = 0.5000-0.2540 0.4327 ( 2236 PWs) bands (ev): -26.3468 -26.3468 -11.1655 -11.1655 -10.0837 -10.0837 -9.8387 -9.8387 -9.7870 -9.7870 0.1951 0.1951 0.5843 0.5843 0.6598 0.6598 7.4073 7.4073 9.1800 9.1800 10.8223 10.8223 11.0365 11.0365 k = 0.5000-0.2425 0.4409 ( 2236 PWs) bands (ev): -26.3468 -26.3468 -11.1683 -11.1683 -10.0825 -10.0825 -9.8377 -9.8377 -9.7852 -9.7852 0.1971 0.1971 0.5789 0.5789 0.6543 0.6543 7.4264 7.4264 9.2032 9.2032 10.7841 10.7841 11.0523 11.0523 k = 0.5000-0.2309 0.4491 ( 2236 PWs) bands (ev): -26.3468 -26.3468 -11.1718 -11.1718 -10.0810 -10.0810 -9.8367 -9.8367 -9.7827 -9.7827 0.1998 0.1998 0.5719 0.5719 0.6475 0.6475 7.4508 7.4508 9.2327 9.2327 10.7364 10.7364 11.0727 11.0727 k = 0.5000-0.2194 0.4572 ( 2236 PWs) bands (ev): -26.3468 -26.3468 -11.1759 -11.1759 -10.0792 -10.0792 -9.8355 -9.8355 -9.7796 -9.7796 0.2030 0.2030 0.5634 0.5634 0.6394 0.6394 7.4805 7.4805 9.2679 9.2679 10.6801 10.6801 11.0979 11.0979 k = 0.5000-0.2078 0.4654 ( 2236 PWs) bands (ev): -26.3468 -26.3468 -11.1805 -11.1805 -10.0773 -10.0773 -9.8345 -9.8345 -9.7758 -9.7758 0.2068 0.2068 0.5536 0.5536 0.6303 0.6303 7.5154 7.5154 9.3086 9.3086 10.6161 10.6161 11.1280 11.1280 k = 0.5000-0.1963 0.4736 ( 2242 PWs) bands (ev): -26.3468 -26.3468 -11.1856 -11.1856 -10.0752 -10.0752 -9.8335 -9.8335 -9.7714 -9.7714 0.2112 0.2112 0.5425 0.5425 0.6203 0.6203 7.5554 7.5554 9.3544 9.3544 10.5451 10.5451 11.1630 11.1630 k = 0.5000-0.1848 0.4817 ( 2240 PWs) bands (ev): -26.3468 -26.3468 -11.1910 -11.1910 -10.0730 -10.0730 -9.8327 -9.8327 -9.7664 -9.7664 0.2161 0.2161 0.5304 0.5304 0.6095 0.6095 7.6004 7.6004 9.4045 9.4045 10.4680 10.4680 11.2023 11.2023 k = 0.5000-0.1732 0.4899 ( 2234 PWs) bands (ev): -26.3467 -26.3467 -11.1967 -11.1967 -10.0708 -10.0708 -9.8320 -9.8320 -9.7607 -9.7607 0.2216 0.2216 0.5173 0.5173 0.5981 0.5981 7.6503 7.6503 9.4586 9.4586 10.3855 10.3855 11.2173 11.2173 k = 0.5000-0.1617 0.4981 ( 2236 PWs) bands (ev): -26.3467 -26.3467 -11.2026 -11.2026 -10.0686 -10.0686 -9.8315 -9.8315 -9.7547 -9.7547 0.2275 0.2275 0.5036 0.5036 0.5862 0.5862 7.7049 7.7049 9.5161 9.5161 10.2983 10.2983 11.1853 11.1853 k = 0.5000-0.1501 0.5062 ( 2232 PWs) bands (ev): -26.3467 -26.3467 -11.2086 -11.2086 -10.0664 -10.0664 -9.8312 -9.8312 -9.7482 -9.7482 0.2339 0.2339 0.4894 0.4894 0.5738 0.5738 7.7641 7.7641 9.5762 9.5762 10.2070 10.2070 11.1493 11.1493 k = 0.5000-0.1386 0.5144 ( 2232 PWs) bands (ev): -26.3467 -26.3467 -11.2145 -11.2145 -10.0643 -10.0643 -9.8310 -9.8310 -9.7416 -9.7416 0.2408 0.2408 0.4751 0.4751 0.5610 0.5610 7.8277 7.8277 9.6383 9.6383 10.1122 10.1122 11.1110 11.1110 k = 0.5000-0.1270 0.5226 ( 2232 PWs) bands (ev): -26.3467 -26.3467 -11.2203 -11.2203 -10.0623 -10.0623 -9.8309 -9.8309 -9.7350 -9.7350 0.2480 0.2480 0.4610 0.4610 0.5480 0.5480 7.8956 7.8956 9.7019 9.7019 10.0144 10.0144 11.0708 11.0708 k = 0.5000-0.1155 0.5307 ( 2228 PWs) bands (ev): -26.3467 -26.3467 -11.2259 -11.2259 -10.0604 -10.0604 -9.8309 -9.8309 -9.7284 -9.7284 0.2556 0.2556 0.4474 0.4474 0.5347 0.5347 7.9675 7.9675 9.7661 9.7661 9.9143 9.9143 11.0290 11.0290 k = 0.5000-0.1039 0.5389 ( 2234 PWs) bands (ev): -26.3467 -26.3467 -11.2313 -11.2313 -10.0586 -10.0586 -9.8310 -9.8310 -9.7220 -9.7220 0.2633 0.2633 0.4345 0.4345 0.5213 0.5213 8.0434 8.0434 9.8099 9.8099 9.8326 9.8326 10.9859 10.9859 k = 0.5000-0.0924 0.5471 ( 2238 PWs) bands (ev): -26.3467 -26.3467 -11.2363 -11.2363 -10.0570 -10.0570 -9.8311 -9.8311 -9.7159 -9.7159 0.2712 0.2712 0.4228 0.4228 0.5078 0.5078 8.1229 8.1229 9.7077 9.7077 9.8949 9.8949 10.9419 10.9419 k = 0.5000-0.0808 0.5552 ( 2226 PWs) bands (ev): -26.3467 -26.3467 -11.2408 -11.2408 -10.0555 -10.0555 -9.8312 -9.8312 -9.7101 -9.7101 0.2789 0.2789 0.4126 0.4126 0.4943 0.4943 8.2060 8.2060 9.6028 9.6028 9.9575 9.9575 10.8973 10.8973 k = 0.5000-0.0693 0.5634 ( 2222 PWs) bands (ev): -26.3467 -26.3467 -11.2449 -11.2449 -10.0542 -10.0542 -9.8314 -9.8314 -9.7050 -9.7050 0.2863 0.2863 0.4042 0.4042 0.4809 0.4809 8.2924 8.2924 9.4970 9.4970 10.0182 10.0182 10.8526 10.8526 k = 0.5000-0.0577 0.5715 ( 2226 PWs) bands (ev): -26.3467 -26.3467 -11.2484 -11.2484 -10.0531 -10.0531 -9.8315 -9.8315 -9.7005 -9.7005 0.2930 0.2930 0.3982 0.3982 0.4677 0.4677 8.3818 8.3818 9.3910 9.3910 10.0759 10.0759 10.8086 10.8086 k = 0.5000-0.0462 0.5797 ( 2226 PWs) bands (ev): -26.3467 -26.3467 -11.2513 -11.2513 -10.0522 -10.0522 -9.8317 -9.8317 -9.6967 -9.6967 0.2986 0.2986 0.3949 0.3949 0.4549 0.4549 8.4741 8.4741 9.2849 9.2849 10.1295 10.1295 10.7664 10.7664 k = 0.5000-0.0346 0.5879 ( 2226 PWs) bands (ev): -26.3467 -26.3467 -11.2537 -11.2537 -10.0515 -10.0515 -9.8318 -9.8318 -9.6937 -9.6937 0.3030 0.3030 0.3946 0.3946 0.4425 0.4425 8.5690 8.5690 9.1791 9.1791 10.1771 10.1771 10.7277 10.7277 k = 0.5000-0.0231 0.5960 ( 2238 PWs) bands (ev): -26.3467 -26.3467 -11.2554 -11.2554 -10.0510 -10.0510 -9.8320 -9.8320 -9.6915 -9.6915 0.3059 0.3059 0.3973 0.3973 0.4308 0.4308 8.6663 8.6663 9.0740 9.0740 10.2159 10.2159 10.6954 10.6954 k = 0.5000-0.0115 0.6042 ( 2242 PWs) bands (ev): -26.3467 -26.3467 -11.2564 -11.2564 -10.0508 -10.0508 -9.8320 -9.8320 -9.6902 -9.6902 0.3075 0.3075 0.4028 0.4028 0.4201 0.4201 8.7657 8.7657 8.9699 8.9699 10.2420 10.2420 10.6731 10.6731 k = 0.5000-0.0000 0.6124 ( 2244 PWs) bands (ev): -26.3467 -26.3467 -11.2567 -11.2567 -10.0507 -10.0507 -9.8320 -9.8320 -9.6897 -9.6897 0.3080 0.3080 0.4100 0.4100 0.4111 0.4111 8.8627 8.8627 8.8713 8.8713 10.2514 10.2514 10.6651 10.6651 k = 0.5000-0.0000 0.6124 ( 2244 PWs) bands (ev): -26.3467 -26.3467 -11.2567 -11.2567 -10.0507 -10.0507 -9.8320 -9.8320 -9.6897 -9.6897 0.3080 0.3080 0.4100 0.4100 0.4111 0.4111 8.8627 8.8627 8.8713 8.8713 10.2514 10.2514 10.6651 10.6651 k = 0.4931 0.0120 0.6124 ( 2239 PWs) bands (ev): -26.3467 -26.3467 -11.2568 -11.2568 -10.0506 -10.0506 -9.8319 -9.8319 -9.6898 -9.6898 0.3070 0.3070 0.4022 0.4022 0.4202 0.4202 8.7965 8.7965 8.9387 8.9387 10.2480 10.2480 10.6693 10.6693 k = 0.4861 0.0241 0.6124 ( 2234 PWs) bands (ev): -26.3467 -26.3467 -11.2569 -11.2569 -10.0503 -10.0503 -9.8315 -9.8315 -9.6903 -9.6903 0.3044 0.3044 0.3943 0.3943 0.4316 0.4316 8.7276 8.7276 9.0112 9.0112 10.2392 10.2392 10.6804 10.6804 k = 0.4792 0.0361 0.6124 ( 2232 PWs) bands (ev): -26.3467 -26.3467 -11.2571 -11.2571 -10.0500 -10.0500 -9.8308 -9.8308 -9.6909 -9.6909 0.3009 0.3009 0.3868 0.3868 0.4440 0.4440 8.6607 8.6607 9.0846 9.0846 10.2267 10.2267 10.6963 10.6963 k = 0.4722 0.0481 0.6124 ( 2232 PWs) bands (ev): -26.3467 -26.3467 -11.2573 -11.2573 -10.0496 -10.0496 -9.8298 -9.8298 -9.6919 -9.6919 0.2968 0.2968 0.3798 0.3798 0.4569 0.4569 8.5963 8.5963 9.1585 9.1585 10.2123 10.2123 10.7149 10.7149 k = 0.4653 0.0601 0.6124 ( 2227 PWs) bands (ev): -26.3467 -26.3467 -11.2576 -11.2576 -10.0490 -10.0490 -9.8286 -9.8286 -9.6931 -9.6931 0.2925 0.2925 0.3732 0.3732 0.4700 0.4700 8.5347 8.5347 9.2325 9.2325 10.1974 10.1974 10.7346 10.7346 k = 0.4583 0.0722 0.6124 ( 2227 PWs) bands (ev): -26.3467 -26.3467 -11.2579 -11.2579 -10.0485 -10.0485 -9.8272 -9.8272 -9.6945 -9.6945 0.2882 0.2882 0.3670 0.3670 0.4829 0.4829 8.4765 8.4765 9.3062 9.3062 10.1828 10.1828 10.7545 10.7545 k = 0.4514 0.0842 0.6124 ( 2227 PWs) bands (ev): -26.3468 -26.3468 -11.2583 -11.2583 -10.0479 -10.0479 -9.8255 -9.8255 -9.6961 -9.6961 0.2839 0.2839 0.3614 0.3614 0.4954 0.4954 8.4218 8.4218 9.3791 9.3791 10.1692 10.1692 10.7738 10.7738 k = 0.4444 0.0962 0.6124 ( 2227 PWs) bands (ev): -26.3468 -26.3468 -11.2587 -11.2587 -10.0472 -10.0472 -9.8237 -9.8237 -9.6979 -9.6979 0.2798 0.2798 0.3562 0.3562 0.5074 0.5074 8.3709 8.3709 9.4506 9.4506 10.1568 10.1568 10.7920 10.7920 k = 0.4375 0.1083 0.6124 ( 2227 PWs) bands (ev): -26.3468 -26.3468 -11.2591 -11.2591 -10.0466 -10.0466 -9.8218 -9.8218 -9.6998 -9.6998 0.2760 0.2760 0.3514 0.3514 0.5186 0.5186 8.3242 8.3242 9.5201 9.5201 10.1459 10.1459 10.8088 10.8088 k = 0.4306 0.1203 0.6124 ( 2235 PWs) bands (ev): -26.3468 -26.3468 -11.2594 -11.2594 -10.0460 -10.0460 -9.8198 -9.8198 -9.7017 -9.7017 0.2724 0.2724 0.3472 0.3472 0.5290 0.5290 8.2817 8.2817 9.5867 9.5867 10.1365 10.1365 10.8240 10.8240 k = 0.4236 0.1323 0.6124 ( 2242 PWs) bands (ev): -26.3469 -26.3469 -11.2598 -11.2598 -10.0455 -10.0455 -9.8178 -9.8178 -9.7037 -9.7037 0.2692 0.2692 0.3434 0.3434 0.5385 0.5385 8.2438 8.2438 9.6495 9.6495 10.1285 10.1285 10.8375 10.8375 k = 0.4167 0.1443 0.6124 ( 2235 PWs) bands (ev): -26.3469 -26.3469 -11.2601 -11.2601 -10.0450 -10.0450 -9.8158 -9.8158 -9.7057 -9.7057 0.2664 0.2664 0.3402 0.3402 0.5469 0.5469 8.2106 8.2106 9.7076 9.7076 10.1221 10.1221 10.8493 10.8493 k = 0.4097 0.1564 0.6124 ( 2240 PWs) bands (ev): -26.3469 -26.3469 -11.2604 -11.2604 -10.0445 -10.0445 -9.8140 -9.8140 -9.7075 -9.7075 0.2640 0.2640 0.3374 0.3374 0.5542 0.5542 8.1823 8.1823 9.7598 9.7598 10.1169 10.1169 10.8593 10.8593 k = 0.4028 0.1684 0.6124 ( 2242 PWs) bands (ev): -26.3469 -26.3469 -11.2607 -11.2607 -10.0441 -10.0441 -9.8123 -9.8123 -9.7092 -9.7092 0.2620 0.2620 0.3351 0.3351 0.5602 0.5602 8.1589 8.1589 9.8048 9.8048 10.1129 10.1129 10.8674 10.8674 k = 0.3958 0.1804 0.6124 ( 2243 PWs) bands (ev): -26.3469 -26.3469 -11.2609 -11.2609 -10.0438 -10.0438 -9.8109 -9.8109 -9.7105 -9.7105 0.2604 0.2604 0.3334 0.3334 0.5650 0.5650 8.1406 8.1406 9.8416 9.8416 10.1100 10.1100 10.8738 10.8738 k = 0.3889 0.1925 0.6124 ( 2243 PWs) bands (ev): -26.3470 -26.3470 -11.2610 -11.2610 -10.0436 -10.0436 -9.8098 -9.8098 -9.7116 -9.7116 0.2593 0.2593 0.3321 0.3321 0.5684 0.5684 8.1274 8.1274 9.8688 9.8688 10.1080 10.1080 10.8783 10.8783 k = 0.3819 0.2045 0.6124 ( 2249 PWs) bands (ev): -26.3470 -26.3470 -11.2611 -11.2611 -10.0435 -10.0435 -9.8092 -9.8092 -9.7122 -9.7122 0.2586 0.2586 0.3314 0.3314 0.5705 0.5705 8.1195 8.1195 9.8856 9.8856 10.1068 10.1068 10.8810 10.8810 k = 0.3750 0.2165 0.6124 ( 2245 PWs) bands (ev): -26.3470 -26.3470 -11.2611 -11.2611 -10.0434 -10.0434 -9.8089 -9.8089 -9.7124 -9.7124 0.2584 0.2584 0.3311 0.3311 0.5712 0.5712 8.1169 8.1169 9.8912 9.8912 10.1064 10.1064 10.8819 10.8819 k = 0.3750 0.2165 0.6124 ( 2245 PWs) bands (ev): -26.3470 -26.3470 -11.2611 -11.2611 -10.0434 -10.0434 -9.8089 -9.8089 -9.7124 -9.7124 0.2584 0.2584 0.3311 0.3311 0.5712 0.5712 8.1169 8.1169 9.8912 9.8912 10.1064 10.1064 10.8819 10.8819 k = 0.3679 0.2124 0.6008 ( 2245 PWs) bands (ev): -26.3470 -26.3470 -11.2696 -11.2696 -10.0399 -10.0399 -9.8065 -9.8065 -9.7048 -9.7048 0.2493 0.2493 0.3244 0.3244 0.5660 0.5660 8.1864 8.1864 9.8220 9.8220 10.1999 10.1999 10.8366 10.8366 k = 0.3608 0.2083 0.5893 ( 2249 PWs) bands (ev): -26.3471 -26.3471 -11.2780 -11.2780 -10.0365 -10.0365 -9.8041 -9.8041 -9.6972 -9.6972 0.2332 0.2332 0.3259 0.3259 0.5612 0.5612 8.2557 8.2557 9.7539 9.7539 10.2919 10.2919 10.7952 10.7952 k = 0.3538 0.2043 0.5777 ( 2235 PWs) bands (ev): -26.3471 -26.3471 -11.2862 -11.2862 -10.0330 -10.0330 -9.8017 -9.8017 -9.6896 -9.6896 0.2134 0.2134 0.3320 0.3320 0.5567 0.5567 8.3240 8.3240 9.6873 9.6873 10.3780 10.3780 10.7621 10.7621 k = 0.3467 0.2002 0.5662 ( 2235 PWs) bands (ev): -26.3472 -26.3472 -11.2943 -11.2943 -10.0296 -10.0296 -9.7993 -9.7993 -9.6822 -9.6822 0.1924 0.1924 0.3407 0.3407 0.5526 0.5526 8.3901 8.3901 9.6223 9.6223 10.4489 10.4489 10.7469 10.7469 k = 0.3396 0.1961 0.5546 ( 2231 PWs) bands (ev): -26.3473 -26.3473 -11.3021 -11.3021 -10.0262 -10.0262 -9.7969 -9.7969 -9.6749 -9.6749 0.1714 0.1714 0.3507 0.3507 0.5490 0.5490 8.4529 8.4529 9.5591 9.5591 10.4898 10.4898 10.7644 10.7644 k = 0.3325 0.1920 0.5430 ( 2231 PWs) bands (ev): -26.3474 -26.3474 -11.3096 -11.3096 -10.0229 -10.0229 -9.7944 -9.7944 -9.6678 -9.6678 0.1511 0.1511 0.3616 0.3616 0.5459 0.5459 8.5109 8.5109 9.4978 9.4978 10.4970 10.4970 10.8187 10.8187 k = 0.3255 0.1879 0.5315 ( 2231 PWs) bands (ev): -26.3476 -26.3476 -11.3168 -11.3168 -10.0197 -10.0197 -9.7920 -9.7920 -9.6611 -9.6611 0.1319 0.1319 0.3731 0.3731 0.5434 0.5434 8.5626 8.5626 9.4385 9.4385 10.4861 10.4861 10.8942 10.8942 k = 0.3184 0.1838 0.5199 ( 2241 PWs) bands (ev): -26.3477 -26.3477 -11.3237 -11.3237 -10.0165 -10.0165 -9.7897 -9.7897 -9.6547 -9.6547 0.1140 0.1140 0.3850 0.3850 0.5416 0.5416 8.6063 8.6063 9.3814 9.3814 10.4713 10.4713 10.9767 10.9767 k = 0.3113 0.1797 0.5084 ( 2235 PWs) bands (ev): -26.3479 -26.3479 -11.3302 -11.3302 -10.0134 -10.0134 -9.7873 -9.7873 -9.6486 -9.6486 0.0976 0.0976 0.3973 0.3973 0.5404 0.5404 8.6403 8.6403 9.3266 9.3266 10.4598 10.4598 11.0588 11.0588 k = 0.3042 0.1757 0.4968 ( 2245 PWs) bands (ev): -26.3481 -26.3481 -11.3362 -11.3362 -10.0104 -10.0104 -9.7850 -9.7850 -9.6430 -9.6430 0.0830 0.0830 0.4097 0.4097 0.5400 0.5400 8.6633 8.6633 9.2742 9.2742 10.4552 10.4552 11.1361 11.1361 k = 0.2972 0.1716 0.4853 ( 2247 PWs) bands (ev): -26.3482 -26.3482 -11.3418 -11.3418 -10.0075 -10.0075 -9.7827 -9.7827 -9.6379 -9.6379 0.0703 0.0703 0.4223 0.4223 0.5405 0.5405 8.6740 8.6740 9.2243 9.2243 10.4592 10.4592 11.1069 11.1069 k = 0.2901 0.1675 0.4737 ( 2243 PWs) bands (ev): -26.3484 -26.3484 -11.3470 -11.3470 -10.0047 -10.0047 -9.7804 -9.7804 -9.6332 -9.6332 0.0595 0.0595 0.4349 0.4349 0.5419 0.5419 8.6720 8.6720 9.1769 9.1769 10.4724 10.4724 11.0316 11.0316 k = 0.2830 0.1634 0.4622 ( 2243 PWs) bands (ev): -26.3486 -26.3486 -11.3516 -11.3516 -10.0019 -10.0019 -9.7781 -9.7781 -9.6291 -9.6291 0.0508 0.0508 0.4474 0.4474 0.5443 0.5443 8.6571 8.6571 9.1322 9.1322 10.4944 10.4944 10.9565 10.9565 k = 0.2759 0.1593 0.4506 ( 2247 PWs) bands (ev): -26.3489 -26.3489 -11.3557 -11.3557 -9.9993 -9.9993 -9.7759 -9.7759 -9.6256 -9.6256 0.0442 0.0442 0.4598 0.4598 0.5479 0.5479 8.6299 8.6299 9.0902 9.0902 10.5239 10.5239 10.8816 10.8816 k = 0.2689 0.1552 0.4391 ( 2247 PWs) bands (ev): -26.3491 -26.3491 -11.3593 -11.3593 -9.9968 -9.9968 -9.7737 -9.7737 -9.6226 -9.6226 0.0399 0.0399 0.4718 0.4718 0.5526 0.5526 8.5915 8.5915 9.0510 9.0510 10.5591 10.5591 10.8072 10.8072 k = 0.2618 0.1511 0.4275 ( 2239 PWs) bands (ev): -26.3494 -26.3494 -11.3624 -11.3624 -9.9944 -9.9944 -9.7716 -9.7716 -9.6201 -9.6201 0.0379 0.0379 0.4834 0.4834 0.5585 0.5585 8.5429 8.5429 9.0146 9.0146 10.5978 10.5978 10.7335 10.7335 k = 0.2547 0.1471 0.4160 ( 2239 PWs) bands (ev): -26.3497 -26.3497 -11.3649 -11.3649 -9.9921 -9.9921 -9.7695 -9.7695 -9.6183 -9.6183 0.0382 0.0382 0.4946 0.4946 0.5658 0.5658 8.4857 8.4857 8.9811 8.9811 10.6374 10.6374 10.6606 10.6606 k = 0.2476 0.1430 0.4044 ( 2239 PWs) bands (ev): -26.3499 -26.3499 -11.3669 -11.3669 -9.9900 -9.9900 -9.7674 -9.7674 -9.6171 -9.6171 0.0408 0.0408 0.5053 0.5053 0.5743 0.5743 8.4209 8.4209 8.9506 8.9506 10.5883 10.5883 10.6759 10.6759 k = 0.2406 0.1389 0.3928 ( 2217 PWs) bands (ev): -26.3502 -26.3502 -11.3682 -11.3682 -9.9880 -9.9880 -9.7654 -9.7654 -9.6165 -9.6165 0.0458 0.0458 0.5156 0.5156 0.5839 0.5839 8.3499 8.3499 8.9230 8.9230 10.5172 10.5172 10.7105 10.7105 k = 0.2335 0.1348 0.3813 ( 2225 PWs) bands (ev): -26.3505 -26.3505 -11.3691 -11.3691 -9.9861 -9.9861 -9.7635 -9.7635 -9.6165 -9.6165 0.0531 0.0531 0.5257 0.5257 0.5945 0.5945 8.2737 8.2737 8.8985 8.8985 10.4473 10.4473 10.7393 10.7393 k = 0.2264 0.1307 0.3697 ( 2225 PWs) bands (ev): -26.3509 -26.3509 -11.3694 -11.3694 -9.9845 -9.9845 -9.7616 -9.7616 -9.6171 -9.6171 0.0628 0.0628 0.5356 0.5356 0.6060 0.6060 8.1932 8.1932 8.8770 8.8770 10.3786 10.3786 10.7610 10.7610 k = 0.2193 0.1266 0.3582 ( 2225 PWs) bands (ev): -26.3512 -26.3512 -11.3692 -11.3692 -9.9829 -9.9829 -9.7598 -9.7598 -9.6183 -9.6183 0.0748 0.0748 0.5455 0.5455 0.6180 0.6180 8.1092 8.1092 8.8585 8.8585 10.3113 10.3113 10.7744 10.7744 k = 0.2123 0.1226 0.3466 ( 2221 PWs) bands (ev): -26.3515 -26.3515 -11.3684 -11.3684 -9.9816 -9.9816 -9.7581 -9.7581 -9.6200 -9.6200 0.0891 0.0891 0.5555 0.5555 0.6305 0.6305 8.0224 8.0224 8.8431 8.8431 10.2454 10.2454 10.7789 10.7789 k = 0.2052 0.1185 0.3351 ( 2225 PWs) bands (ev): -26.3519 -26.3519 -11.3672 -11.3672 -9.9804 -9.9804 -9.7564 -9.7564 -9.6223 -9.6223 0.1056 0.1056 0.5657 0.5657 0.6432 0.6432 7.9334 7.9334 8.8308 8.8308 10.1811 10.1811 10.7736 10.7736 k = 0.1981 0.1144 0.3235 ( 2219 PWs) bands (ev): -26.3523 -26.3523 -11.3654 -11.3654 -9.9794 -9.9794 -9.7548 -9.7548 -9.6250 -9.6250 0.1242 0.1242 0.5762 0.5762 0.6561 0.6561 7.8427 7.8427 8.8214 8.8214 10.1184 10.1184 10.7559 10.7559 k = 0.1910 0.1103 0.3120 ( 2219 PWs) bands (ev): -26.3526 -26.3526 -11.3632 -11.3632 -9.9785 -9.9785 -9.7533 -9.7533 -9.6282 -9.6282 0.1450 0.1450 0.5870 0.5870 0.6691 0.6691 7.7507 7.7507 8.8151 8.8151 10.0574 10.0574 10.7150 10.7150 k = 0.1840 0.1062 0.3004 ( 2223 PWs) bands (ev): -26.3530 -26.3530 -11.3605 -11.3605 -9.9779 -9.9779 -9.7518 -9.7518 -9.6319 -9.6319 0.1677 0.1677 0.5981 0.5981 0.6820 0.6820 7.6580 7.6580 8.8117 8.8117 9.9982 9.9982 10.6453 10.6453 k = 0.1769 0.1021 0.2889 ( 2223 PWs) bands (ev): -26.3534 -26.3534 -11.3573 -11.3573 -9.9774 -9.9774 -9.7504 -9.7504 -9.6360 -9.6360 0.1923 0.1923 0.6095 0.6095 0.6949 0.6949 7.5648 7.5648 8.8113 8.8113 9.9407 9.9407 10.5643 10.5643 k = 0.1698 0.0980 0.2773 ( 2229 PWs) bands (ev): -26.3538 -26.3538 -11.3538 -11.3538 -9.9771 -9.9771 -9.7491 -9.7491 -9.6404 -9.6404 0.2186 0.2186 0.6212 0.6212 0.7075 0.7075 7.4715 7.4715 8.8136 8.8136 9.8852 9.8852 10.4801 10.4801 k = 0.1627 0.0940 0.2657 ( 2235 PWs) bands (ev): -26.3542 -26.3542 -11.3499 -11.3499 -9.9771 -9.9771 -9.7478 -9.7478 -9.6452 -9.6452 0.2465 0.2465 0.6331 0.6331 0.7200 0.7200 7.3784 7.3784 8.8188 8.8188 9.8316 9.8316 10.3950 10.3950 k = 0.1557 0.0899 0.2542 ( 2235 PWs) bands (ev): -26.3546 -26.3546 -11.3457 -11.3457 -9.9771 -9.9771 -9.7466 -9.7466 -9.6502 -9.6502 0.2758 0.2758 0.6453 0.6453 0.7322 0.7322 7.2858 7.2858 8.8266 8.8266 9.7800 9.7800 10.3100 10.3100 k = 0.1486 0.0858 0.2426 ( 2235 PWs) bands (ev): -26.3550 -26.3550 -11.3412 -11.3412 -9.9774 -9.9774 -9.7454 -9.7454 -9.6555 -9.6555 0.3065 0.3065 0.6576 0.6576 0.7442 0.7442 7.1941 7.1941 8.8369 8.8369 9.7304 9.7304 10.2257 10.2257 k = 0.1415 0.0817 0.2311 ( 2235 PWs) bands (ev): -26.3554 -26.3554 -11.3364 -11.3364 -9.9779 -9.9779 -9.7443 -9.7443 -9.6609 -9.6609 0.3381 0.3381 0.6700 0.6700 0.7558 0.7558 7.1035 7.1035 8.8496 8.8496 9.6828 9.6828 10.1428 10.1428 k = 0.1344 0.0776 0.2195 ( 2227 PWs) bands (ev): -26.3557 -26.3557 -11.3314 -11.3314 -9.9785 -9.9785 -9.7433 -9.7433 -9.6664 -9.6664 0.3707 0.3707 0.6826 0.6826 0.7672 0.7672 7.0144 7.0144 8.8646 8.8646 9.6374 9.6374 10.0615 10.0615 k = 0.1274 0.0735 0.2080 ( 2227 PWs) bands (ev): -26.3561 -26.3561 -11.3263 -11.3263 -9.9793 -9.9793 -9.7423 -9.7423 -9.6719 -9.6719 0.4038 0.4038 0.6951 0.6951 0.7782 0.7782 6.9270 6.9270 8.8817 8.8817 9.5942 9.5942 9.9822 9.9822 k = 0.1203 0.0694 0.1964 ( 2227 PWs) bands (ev): -26.3565 -26.3565 -11.3210 -11.3210 -9.9803 -9.9803 -9.7414 -9.7414 -9.6775 -9.6775 0.4373 0.4373 0.7076 0.7076 0.7888 0.7888 6.8416 6.8416 8.9006 8.9006 9.5531 9.5531 9.9055 9.9055 k = 0.1132 0.0654 0.1849 ( 2219 PWs) bands (ev): -26.3568 -26.3568 -11.3156 -11.3156 -9.9814 -9.9814 -9.7405 -9.7405 -9.6830 -9.6830 0.4708 0.4708 0.7201 0.7201 0.7990 0.7990 6.7585 6.7585 8.9211 8.9211 9.5142 9.5142 9.8315 9.8315 k = 0.1061 0.0613 0.1733 ( 2219 PWs) bands (ev): -26.3571 -26.3571 -11.3102 -11.3102 -9.9827 -9.9827 -9.7397 -9.7397 -9.6884 -9.6884 0.5042 0.5042 0.7325 0.7325 0.8088 0.8088 6.6781 6.6781 8.9431 8.9431 9.4776 9.4776 9.7606 9.7606 k = 0.0991 0.0572 0.1618 ( 2211 PWs) bands (ev): -26.3574 -26.3574 -11.3049 -11.3049 -9.9841 -9.9841 -9.7390 -9.7390 -9.6937 -9.6937 0.5369 0.5369 0.7449 0.7449 0.8182 0.8182 6.6007 6.6007 8.9661 8.9661 9.4432 9.4432 9.6931 9.6931 k = 0.0920 0.0531 0.1502 ( 2207 PWs) bands (ev): -26.3577 -26.3577 -11.2996 -11.2996 -9.9855 -9.9855 -9.7383 -9.7383 -9.6988 -9.6988 0.5687 0.5687 0.7571 0.7571 0.8271 0.8271 6.5266 6.5266 8.9900 8.9900 9.4111 9.4111 9.6292 9.6292 k = 0.0849 0.0490 0.1387 ( 2209 PWs) bands (ev): -26.3580 -26.3580 -11.2945 -11.2945 -9.9871 -9.9871 -9.7377 -9.7377 -9.7037 -9.7037 0.5992 0.5992 0.7694 0.7694 0.8355 0.8355 6.4561 6.4561 9.0143 9.0143 9.3813 9.3813 9.5692 9.5692 k = 0.0778 0.0449 0.1271 ( 2209 PWs) bands (ev): -26.3583 -26.3583 -11.2895 -11.2895 -9.9887 -9.9887 -9.7371 -9.7371 -9.7083 -9.7083 0.6278 0.6278 0.7817 0.7817 0.8435 0.8435 6.3896 6.3896 9.0388 9.0388 9.3538 9.3538 9.5133 9.5133 k = 0.0708 0.0409 0.1155 ( 2199 PWs) bands (ev): -26.3586 -26.3586 -11.2847 -11.2847 -9.9903 -9.9903 -9.7366 -9.7366 -9.7125 -9.7125 0.6542 0.6542 0.7942 0.7942 0.8510 0.8510 6.3274 6.3274 9.0630 9.0630 9.3286 9.3286 9.4617 9.4617 k = 0.0637 0.0368 0.1040 ( 2207 PWs) bands (ev): -26.3588 -26.3588 -11.2803 -11.2803 -9.9919 -9.9919 -9.7361 -9.7361 -9.7165 -9.7165 0.6780 0.6780 0.8069 0.8069 0.8578 0.8578 6.2698 6.2698 9.0866 9.0866 9.3058 9.3058 9.4144 9.4144 k = 0.0566 0.0327 0.0924 ( 2203 PWs) bands (ev): -26.3590 -26.3590 -11.2761 -11.2761 -9.9934 -9.9934 -9.7357 -9.7357 -9.7201 -9.7201 0.6988 0.6988 0.8199 0.8199 0.8641 0.8641 6.2172 6.2172 9.1091 9.1091 9.2854 9.2854 9.3718 9.3718 k = 0.0495 0.0286 0.0809 ( 2207 PWs) bands (ev): -26.3592 -26.3592 -11.2724 -11.2724 -9.9949 -9.9949 -9.7353 -9.7353 -9.7233 -9.7233 0.7164 0.7164 0.8329 0.8329 0.8698 0.8698 6.1699 6.1699 9.1302 9.1302 9.2673 9.2673 9.3339 9.3339 k = 0.0425 0.0245 0.0693 ( 2207 PWs) bands (ev): -26.3594 -26.3594 -11.2690 -11.2690 -9.9963 -9.9963 -9.7350 -9.7350 -9.7262 -9.7262 0.7309 0.7309 0.8456 0.8456 0.8748 0.8748 6.1283 6.1283 9.1495 9.1495 9.2517 9.2517 9.3008 9.3008 k = 0.0354 0.0204 0.0578 ( 2217 PWs) bands (ev): -26.3595 -26.3595 -11.2661 -11.2661 -9.9975 -9.9975 -9.7348 -9.7348 -9.7286 -9.7286 0.7424 0.7424 0.8575 0.8575 0.8792 0.8792 6.0925 6.0925 9.1666 9.1666 9.2384 9.2384 9.2727 9.2727 k = 0.0283 0.0163 0.0462 ( 2221 PWs) bands (ev): -26.3597 -26.3597 -11.2637 -11.2637 -9.9985 -9.9985 -9.7346 -9.7346 -9.7306 -9.7306 0.7514 0.7514 0.8682 0.8682 0.8827 0.8827 6.0628 6.0628 9.1811 9.1811 9.2275 9.2275 9.2496 9.2496 k = 0.0212 0.0123 0.0347 ( 2229 PWs) bands (ev): -26.3598 -26.3598 -11.2618 -11.2618 -9.9994 -9.9994 -9.7344 -9.7344 -9.7322 -9.7322 0.7580 0.7580 0.8771 0.8771 0.8856 0.8856 6.0395 6.0395 9.1927 9.1927 9.2190 9.2190 9.2316 9.2316 k = 0.0142 0.0082 0.0231 ( 2229 PWs) bands (ev): -26.3599 -26.3599 -11.2604 -11.2604 -10.0000 -10.0000 -9.7343 -9.7343 -9.7333 -9.7333 0.7625 0.7625 0.8837 0.8837 0.8876 0.8876 6.0227 6.0227 9.2011 9.2011 9.2129 9.2129 9.2188 9.2188 k = 0.0071 0.0041 0.0116 ( 2229 PWs) bands (ev): -26.3599 -26.3599 -11.2596 -11.2596 -10.0003 -10.0003 -9.7342 -9.7342 -9.7340 -9.7340 0.7652 0.7652 0.8879 0.8879 0.8888 0.8888 6.0126 6.0126 9.2061 9.2061 9.2090 9.2090 9.2115 9.2115 k = 0.0000 0.0000 0.0000 ( 2229 PWs) bands (ev): -26.3599 -26.3599 -11.2593 -11.2593 -10.0005 -10.0005 -9.7342 -9.7342 -9.7342 -9.7342 0.7660 0.7660 0.8892 0.8892 0.8892 0.8892 6.0092 6.0092 9.2073 9.2073 9.2073 9.2073 9.2100 9.2100 k = 0.0000 0.0000 0.0000 ( 2229 PWs) bands (ev): -26.3599 -26.3599 -11.2593 -11.2593 -10.0005 -10.0005 -9.7342 -9.7342 -9.7342 -9.7342 0.7660 0.7660 0.8892 0.8892 0.8892 0.8892 6.0092 6.0092 9.2073 9.2073 9.2073 9.2073 9.2100 9.2100 k = 0.0114 0.0066 0.0046 ( 2229 PWs) bands (ev): -26.3599 -26.3599 -11.2596 -11.2596 -10.0003 -10.0003 -9.7342 -9.7342 -9.7340 -9.7340 0.7652 0.7652 0.8879 0.8879 0.8888 0.8888 6.0125 6.0125 9.2066 9.2066 9.2089 9.2089 9.2111 9.2111 k = 0.0227 0.0131 0.0093 ( 2229 PWs) bands (ev): -26.3599 -26.3599 -11.2604 -11.2604 -10.0000 -10.0000 -9.7342 -9.7342 -9.7334 -9.7334 0.7626 0.7626 0.8841 0.8841 0.8875 0.8875 6.0223 6.0223 9.2031 9.2031 9.2138 9.2138 9.2157 9.2157 k = 0.0341 0.0197 0.0139 ( 2229 PWs) bands (ev): -26.3598 -26.3598 -11.2617 -11.2617 -9.9994 -9.9994 -9.7343 -9.7343 -9.7324 -9.7324 0.7583 0.7583 0.8778 0.8778 0.8853 0.8853 6.0385 6.0385 9.1972 9.1972 9.2218 9.2218 9.2237 9.2237 k = 0.0455 0.0262 0.0186 ( 2214 PWs) bands (ev): -26.3597 -26.3597 -11.2636 -11.2636 -9.9985 -9.9985 -9.7344 -9.7344 -9.7309 -9.7309 0.7520 0.7520 0.8694 0.8694 0.8822 0.8822 6.0611 6.0611 9.1890 9.1890 9.2332 9.2332 9.2349 9.2349 k = 0.0568 0.0328 0.0232 ( 2214 PWs) bands (ev): -26.3596 -26.3596 -11.2660 -11.2660 -9.9975 -9.9975 -9.7345 -9.7345 -9.7290 -9.7290 0.7436 0.7436 0.8592 0.8592 0.8783 0.8783 6.0899 6.0899 9.1788 9.1788 9.2477 9.2477 9.2493 9.2493 k = 0.0682 0.0394 0.0278 ( 2214 PWs) bands (ev): -26.3594 -26.3594 -11.2688 -11.2688 -9.9963 -9.9963 -9.7346 -9.7346 -9.7268 -9.7268 0.7327 0.7327 0.8475 0.8475 0.8736 0.8736 6.1248 6.1248 9.1669 9.1669 9.2653 9.2653 9.2670 9.2670 k = 0.0795 0.0459 0.0325 ( 2214 PWs) bands (ev): -26.3593 -26.3593 -11.2722 -11.2722 -9.9950 -9.9950 -9.7347 -9.7347 -9.7241 -9.7241 0.7192 0.7192 0.8350 0.8350 0.8681 0.8681 6.1654 6.1654 9.1535 9.1535 9.2861 9.2861 9.2877 9.2877 k = 0.0909 0.0525 0.0371 ( 2205 PWs) bands (ev): -26.3590 -26.3590 -11.2759 -11.2759 -9.9934 -9.9934 -9.7349 -9.7349 -9.7211 -9.7211 0.7028 0.7028 0.8220 0.8220 0.8619 0.8619 6.2116 6.2116 9.1391 9.1391 9.3101 9.3101 9.3116 9.3116 k = 0.1023 0.0590 0.0418 ( 2205 PWs) bands (ev): -26.3588 -26.3588 -11.2801 -11.2801 -9.9918 -9.9918 -9.7351 -9.7351 -9.7176 -9.7176 0.6833 0.6833 0.8090 0.8090 0.8549 0.8549 6.2631 6.2631 9.1238 9.1238 9.3371 9.3371 9.3386 9.3386 k = 0.1136 0.0656 0.0464 ( 2205 PWs) bands (ev): -26.3586 -26.3586 -11.2847 -11.2847 -9.9900 -9.9900 -9.7353 -9.7353 -9.7138 -9.7138 0.6608 0.6608 0.7961 0.7961 0.8473 0.8473 6.3195 6.3195 9.1081 9.1081 9.3672 9.3672 9.3686 9.3686 k = 0.1250 0.0722 0.0510 ( 2205 PWs) bands (ev): -26.3584 -26.3584 -11.2897 -11.2897 -9.9882 -9.9882 -9.7355 -9.7355 -9.7096 -9.7096 0.6355 0.6355 0.7835 0.7835 0.8390 0.8390 6.3807 6.3807 9.0924 9.0924 9.4003 9.4003 9.4016 9.4016 k = 0.1364 0.0787 0.0557 ( 2199 PWs) bands (ev): -26.3581 -26.3581 -11.2949 -11.2949 -9.9863 -9.9863 -9.7357 -9.7357 -9.7051 -9.7051 0.6077 0.6077 0.7712 0.7712 0.8301 0.8301 6.4462 6.4462 9.0768 9.0768 9.4364 9.4364 9.4376 9.4376 k = 0.1477 0.0853 0.0603 ( 2208 PWs) bands (ev): -26.3578 -26.3578 -11.3005 -11.3005 -9.9845 -9.9845 -9.7360 -9.7360 -9.7003 -9.7003 0.5777 0.5777 0.7590 0.7590 0.8208 0.8208 6.5157 6.5157 9.0618 9.0618 9.4754 9.4754 9.4764 9.4764 k = 0.1591 0.0919 0.0649 ( 2208 PWs) bands (ev): -26.3575 -26.3575 -11.3063 -11.3063 -9.9826 -9.9826 -9.7363 -9.7363 -9.6951 -9.6951 0.5458 0.5458 0.7469 0.7469 0.8109 0.8109 6.5889 6.5889 9.0477 9.0477 9.5173 9.5173 9.5182 9.5182 k = 0.1705 0.0984 0.0696 ( 2214 PWs) bands (ev): -26.3572 -26.3572 -11.3123 -11.3123 -9.9807 -9.9807 -9.7366 -9.7366 -9.6897 -9.6897 0.5126 0.5126 0.7349 0.7349 0.8006 0.8006 6.6654 6.6654 9.0347 9.0347 9.5620 9.5620 9.5627 9.5627 k = 0.1818 0.1050 0.0742 ( 2208 PWs) bands (ev): -26.3569 -26.3569 -11.3185 -11.3185 -9.9788 -9.9788 -9.7368 -9.7368 -9.6839 -9.6839 0.4782 0.4782 0.7229 0.7229 0.7900 0.7900 6.7448 6.7448 9.0232 9.0232 9.6094 9.6094 9.6100 9.6100 k = 0.1932 0.1115 0.0789 ( 2214 PWs) bands (ev): -26.3566 -26.3566 -11.3249 -11.3249 -9.9771 -9.9771 -9.7372 -9.7372 -9.6779 -9.6779 0.4429 0.4429 0.7108 0.7108 0.7791 0.7791 6.8267 6.8267 9.0133 9.0133 9.6595 9.6595 9.6600 9.6600 k = 0.2045 0.1181 0.0835 ( 2214 PWs) bands (ev): -26.3562 -26.3562 -11.3313 -11.3313 -9.9753 -9.9753 -9.7375 -9.7375 -9.6718 -9.6718 0.4071 0.4071 0.6988 0.6988 0.7679 0.7679 6.9107 6.9107 9.0053 9.0053 9.7123 9.7123 9.7127 9.7127 k = 0.2159 0.1247 0.0881 ( 2220 PWs) bands (ev): -26.3559 -26.3559 -11.3378 -11.3378 -9.9737 -9.9737 -9.7378 -9.7378 -9.6654 -9.6654 0.3709 0.3709 0.6868 0.6868 0.7566 0.7566 6.9963 6.9963 8.9995 8.9995 9.7676 9.7676 9.7678 9.7678 k = 0.2273 0.1312 0.0928 ( 2220 PWs) bands (ev): -26.3555 -26.3555 -11.3444 -11.3444 -9.9721 -9.9721 -9.7381 -9.7381 -9.6589 -9.6589 0.3346 0.3346 0.6748 0.6748 0.7451 0.7451 7.0832 7.0832 8.9959 8.9959 9.8254 9.8254 9.8255 9.8255 k = 0.2386 0.1378 0.0974 ( 2220 PWs) bands (ev): -26.3552 -26.3552 -11.3510 -11.3510 -9.9705 -9.9705 -9.7385 -9.7385 -9.6523 -9.6523 0.2985 0.2985 0.6628 0.6628 0.7336 0.7336 7.1709 7.1709 8.9948 8.9948 9.8856 9.8856 9.8856 9.8856 k = 0.2500 0.1443 0.1021 ( 2214 PWs) bands (ev): -26.3548 -26.3548 -11.3575 -11.3575 -9.9691 -9.9691 -9.7388 -9.7388 -9.6456 -9.6456 0.2626 0.2626 0.6510 0.6510 0.7221 0.7221 7.2589 7.2589 8.9964 8.9964 9.9479 9.9479 9.9481 9.9481 k = 0.2614 0.1509 0.1067 ( 2223 PWs) bands (ev): -26.3544 -26.3544 -11.3640 -11.3640 -9.9678 -9.9678 -9.7391 -9.7391 -9.6389 -9.6389 0.2272 0.2272 0.6393 0.6393 0.7106 0.7106 7.3467 7.3467 9.0007 9.0007 10.0125 10.0125 10.0129 10.0129 k = 0.2727 0.1575 0.1113 ( 2226 PWs) bands (ev): -26.3541 -26.3541 -11.3703 -11.3703 -9.9665 -9.9665 -9.7395 -9.7395 -9.6322 -9.6322 0.1925 0.1925 0.6277 0.6277 0.6993 0.6993 7.4338 7.4338 9.0078 9.0078 10.0792 10.0792 10.0797 10.0797 k = 0.2841 0.1640 0.1160 ( 2220 PWs) bands (ev): -26.3537 -26.3537 -11.3766 -11.3766 -9.9653 -9.9653 -9.7398 -9.7398 -9.6255 -9.6255 0.1586 0.1586 0.6164 0.6164 0.6881 0.6881 7.5197 7.5197 9.0178 9.0178 10.1479 10.1479 10.1486 10.1486 k = 0.2955 0.1706 0.1206 ( 2220 PWs) bands (ev): -26.3534 -26.3534 -11.3827 -11.3827 -9.9643 -9.9643 -9.7401 -9.7401 -9.6190 -9.6190 0.1256 0.1256 0.6054 0.6054 0.6771 0.6771 7.6038 7.6038 9.0308 9.0308 10.2185 10.2185 10.2192 10.2192 k = 0.3068 0.1771 0.1253 ( 2223 PWs) bands (ev): -26.3530 -26.3530 -11.3886 -11.3886 -9.9633 -9.9633 -9.7404 -9.7404 -9.6125 -9.6125 0.0937 0.0937 0.5947 0.5947 0.6664 0.6664 7.6856 7.6856 9.0468 9.0468 10.2907 10.2907 10.2916 10.2916 k = 0.3182 0.1837 0.1299 ( 2223 PWs) bands (ev): -26.3527 -26.3527 -11.3943 -11.3943 -9.9624 -9.9624 -9.7407 -9.7407 -9.6063 -9.6063 0.0631 0.0631 0.5843 0.5843 0.6561 0.6561 7.7647 7.7647 9.0656 9.0656 10.3644 10.3644 10.3655 10.3655 k = 0.3295 0.1903 0.1345 ( 2223 PWs) bands (ev): -26.3523 -26.3523 -11.3998 -11.3998 -9.9615 -9.9615 -9.7410 -9.7410 -9.6002 -9.6002 0.0337 0.0337 0.5743 0.5743 0.6461 0.6461 7.8403 7.8403 9.0872 9.0872 10.4395 10.4395 10.4407 10.4407 k = 0.3409 0.1968 0.1392 ( 2229 PWs) bands (ev): -26.3521 -26.3521 -11.4051 -11.4051 -9.9608 -9.9608 -9.7413 -9.7413 -9.5944 -9.5944 0.0058 0.0058 0.5648 0.5648 0.6366 0.6366 7.9122 7.9122 9.1113 9.1113 10.5156 10.5156 10.5169 10.5169 k = 0.3523 0.2034 0.1438 ( 2229 PWs) bands (ev): -26.3518 -26.3518 -11.4100 -11.4100 -9.9601 -9.9601 -9.7416 -9.7416 -9.5887 -9.5887 -0.0206 -0.0206 0.5557 0.5557 0.6275 0.6275 7.9800 7.9800 9.1377 9.1377 10.5924 10.5924 10.5939 10.5939 k = 0.3636 0.2099 0.1485 ( 2229 PWs) bands (ev): -26.3515 -26.3515 -11.4147 -11.4147 -9.9595 -9.9595 -9.7418 -9.7418 -9.5834 -9.5834 -0.0454 -0.0454 0.5472 0.5472 0.6189 0.6189 8.0431 8.0431 9.1659 9.1659 10.6697 10.6697 10.6713 10.6713 k = 0.3750 0.2165 0.1531 ( 2229 PWs) bands (ev): -26.3512 -26.3512 -11.4191 -11.4191 -9.9589 -9.9589 -9.7421 -9.7421 -9.5784 -9.5784 -0.0685 -0.0685 0.5392 0.5392 0.6108 0.6108 8.1015 8.1015 9.1954 9.1954 10.7469 10.7469 10.7485 10.7485 k = 0.3864 0.2231 0.1577 ( 2229 PWs) bands (ev): -26.3510 -26.3510 -11.4231 -11.4231 -9.9584 -9.9584 -9.7423 -9.7423 -9.5738 -9.5738 -0.0898 -0.0898 0.5317 0.5317 0.6034 0.6034 8.1548 8.1548 9.2257 9.2257 10.8234 10.8234 10.8252 10.8252 k = 0.3977 0.2296 0.1624 ( 2223 PWs) bands (ev): -26.3507 -26.3507 -11.4268 -11.4268 -9.9580 -9.9580 -9.7425 -9.7425 -9.5695 -9.5695 -0.1093 -0.1093 0.5249 0.5249 0.5965 0.5965 8.2031 8.2031 9.2561 9.2561 10.8987 10.8987 10.9005 10.9005 k = 0.4091 0.2362 0.1670 ( 2229 PWs) bands (ev): -26.3505 -26.3505 -11.4302 -11.4302 -9.9576 -9.9576 -9.7427 -9.7427 -9.5656 -9.5656 -0.1269 -0.1269 0.5188 0.5188 0.5903 0.5903 8.2461 8.2461 9.2857 9.2857 10.9719 10.9719 10.9737 10.9737 k = 0.4205 0.2427 0.1716 ( 2232 PWs) bands (ev): -26.3503 -26.3503 -11.4331 -11.4331 -9.9573 -9.9573 -9.7428 -9.7428 -9.5621 -9.5621 -0.1426 -0.1426 0.5133 0.5133 0.5848 0.5848 8.2840 8.2840 9.3140 9.3140 11.0419 11.0419 11.0438 11.0438 k = 0.4318 0.2493 0.1763 ( 2231 PWs) bands (ev): -26.3502 -26.3502 -11.4358 -11.4358 -9.9570 -9.9570 -9.7430 -9.7430 -9.5591 -9.5591 -0.1562 -0.1562 0.5085 0.5085 0.5799 0.5799 8.3168 8.3168 9.3402 9.3402 11.1075 11.1075 11.1094 11.1094 k = 0.4432 0.2559 0.1809 ( 2231 PWs) bands (ev): -26.3500 -26.3500 -11.4380 -11.4380 -9.9568 -9.9568 -9.7431 -9.7431 -9.5564 -9.5564 -0.1678 -0.1678 0.5044 0.5044 0.5758 0.5758 8.3444 8.3444 9.3636 9.3636 11.1674 11.1674 11.1692 11.1692 k = 0.4545 0.2624 0.1856 ( 2231 PWs) bands (ev): -26.3499 -26.3499 -11.4398 -11.4398 -9.9566 -9.9566 -9.7432 -9.7432 -9.5543 -9.5543 -0.1774 -0.1774 0.5010 0.5010 0.5724 0.5724 8.3669 8.3669 9.3835 9.3835 11.2197 11.2197 11.2216 11.2216 k = 0.4659 0.2690 0.1902 ( 2231 PWs) bands (ev): -26.3498 -26.3498 -11.4412 -11.4412 -9.9564 -9.9564 -9.7433 -9.7433 -9.5526 -9.5526 -0.1849 -0.1849 0.4984 0.4984 0.5697 0.5697 8.3844 8.3844 9.3996 9.3996 11.2629 11.2629 11.2647 11.2647 k = 0.4773 0.2756 0.1948 ( 2249 PWs) bands (ev): -26.3498 -26.3498 -11.4423 -11.4423 -9.9564 -9.9564 -9.7434 -9.7434 -9.5514 -9.5514 -0.1902 -0.1902 0.4965 0.4965 0.5678 0.5678 8.3969 8.3969 9.4114 9.4114 11.2952 11.2952 11.2970 11.2970 k = 0.4886 0.2821 0.1995 ( 2252 PWs) bands (ev): -26.3498 -26.3498 -11.4429 -11.4429 -9.9563 -9.9563 -9.7434 -9.7434 -9.5507 -9.5507 -0.1934 -0.1934 0.4953 0.4953 0.5667 0.5667 8.4044 8.4044 9.4186 9.4186 11.3153 11.3153 11.3171 11.3171 k = 0.5000 0.2887 0.2041 ( 2252 PWs) bands (ev): -26.3498 -26.3498 -11.4431 -11.4431 -9.9563 -9.9563 -9.7434 -9.7434 -9.5505 -9.5505 -0.1945 -0.1945 0.4949 0.4949 0.5663 0.5663 8.4069 8.4069 9.4210 9.4210 11.3221 11.3221 11.3238 11.3238 k = 0.5000 0.2887 0.2041 ( 2252 PWs) bands (ev): -26.3498 -26.3498 -11.4431 -11.4431 -9.9563 -9.9563 -9.7434 -9.7434 -9.5505 -9.5505 -0.1945 -0.1945 0.4949 0.4949 0.5663 0.5663 8.4069 8.4069 9.4210 9.4210 11.3221 11.3221 11.3238 11.3238 k = 0.5040 0.2770 0.2107 ( 2252 PWs) bands (ev): -26.3497 -26.3497 -11.4428 -11.4428 -9.9564 -9.9564 -9.7436 -9.7436 -9.5508 -9.5508 -0.1938 -0.1938 0.4948 0.4948 0.5661 0.5661 8.4080 8.4080 9.4202 9.4202 11.3205 11.3205 11.3231 11.3231 k = 0.5081 0.2654 0.2173 ( 2250 PWs) bands (ev): -26.3497 -26.3497 -11.4419 -11.4419 -9.9568 -9.9568 -9.7439 -9.7439 -9.5518 -9.5518 -0.1915 -0.1915 0.4944 0.4944 0.5657 0.5657 8.4115 8.4115 9.4178 9.4178 11.3144 11.3144 11.3225 11.3225 k = 0.5121 0.2538 0.2239 ( 2246 PWs) bands (ev): -26.3497 -26.3497 -11.4403 -11.4403 -9.9574 -9.9574 -9.7444 -9.7444 -9.5535 -9.5535 -0.1878 -0.1878 0.4937 0.4937 0.5650 0.5650 8.4172 8.4172 9.4138 9.4138 11.3041 11.3041 11.3219 11.3219 k = 0.5161 0.2421 0.2305 ( 2238 PWs) bands (ev): -26.3496 -26.3496 -11.4381 -11.4381 -9.9583 -9.9583 -9.7452 -9.7452 -9.5557 -9.5557 -0.1826 -0.1826 0.4927 0.4927 0.5640 0.5640 8.4250 8.4250 9.4082 9.4082 11.2897 11.2897 11.3213 11.3213 k = 0.5202 0.2305 0.2370 ( 2240 PWs) bands (ev): -26.3496 -26.3496 -11.4354 -11.4354 -9.9595 -9.9595 -9.7462 -9.7462 -9.5587 -9.5587 -0.1760 -0.1760 0.4914 0.4914 0.5628 0.5628 8.4350 8.4350 9.4009 9.4009 11.2716 11.2716 11.3211 11.3211 k = 0.5242 0.2188 0.2436 ( 2240 PWs) bands (ev): -26.3495 -26.3495 -11.4320 -11.4320 -9.9610 -9.9610 -9.7474 -9.7474 -9.5622 -9.5622 -0.1681 -0.1681 0.4897 0.4897 0.5615 0.5615 8.4468 8.4468 9.3921 9.3921 11.2500 11.2500 11.3214 11.3214 k = 0.5282 0.2072 0.2502 ( 2239 PWs) bands (ev): -26.3494 -26.3494 -11.4281 -11.4281 -9.9626 -9.9626 -9.7488 -9.7488 -9.5662 -9.5662 -0.1587 -0.1587 0.4876 0.4876 0.5600 0.5600 8.4603 8.4603 9.3817 9.3817 11.2251 11.2251 11.3225 11.3225 k = 0.5323 0.1956 0.2568 ( 2241 PWs) bands (ev): -26.3494 -26.3494 -11.4237 -11.4237 -9.9646 -9.9646 -9.7504 -9.7504 -9.5708 -9.5708 -0.1480 -0.1480 0.4850 0.4850 0.5585 0.5585 8.4753 8.4753 9.3699 9.3699 11.1974 11.1974 11.3246 11.3246 k = 0.5363 0.1839 0.2634 ( 2239 PWs) bands (ev): -26.3493 -26.3493 -11.4187 -11.4187 -9.9668 -9.9668 -9.7522 -9.7522 -9.5759 -9.5759 -0.1361 -0.1361 0.4820 0.4820 0.5570 0.5570 8.4914 8.4914 9.3569 9.3569 11.1671 11.1671 11.3281 11.3281 k = 0.5403 0.1723 0.2700 ( 2241 PWs) bands (ev): -26.3492 -26.3492 -11.4132 -11.4132 -9.9692 -9.9692 -9.7542 -9.7542 -9.5814 -9.5814 -0.1230 -0.1230 0.4784 0.4784 0.5555 0.5555 8.5081 8.5081 9.3431 9.3431 11.1346 11.1346 11.3330 11.3330 k = 0.5444 0.1606 0.2766 ( 2244 PWs) bands (ev): -26.3491 -26.3491 -11.4073 -11.4073 -9.9719 -9.9719 -9.7563 -9.7563 -9.5873 -9.5873 -0.1088 -0.1088 0.4743 0.4743 0.5542 0.5542 8.5248 8.5248 9.3290 9.3290 11.1003 11.1003 11.3396 11.3396 k = 0.5484 0.1490 0.2831 ( 2242 PWs) bands (ev): -26.3490 -26.3490 -11.4009 -11.4009 -9.9748 -9.9748 -9.7586 -9.7586 -9.5936 -9.5936 -0.0935 -0.0935 0.4696 0.4696 0.5530 0.5530 8.5410 8.5410 9.3151 9.3151 11.0646 11.0646 11.3480 11.3480 k = 0.5524 0.1374 0.2897 ( 2238 PWs) bands (ev): -26.3488 -26.3488 -11.3941 -11.3941 -9.9779 -9.9779 -9.7611 -9.7611 -9.6001 -9.6001 -0.0772 -0.0772 0.4643 0.4643 0.5520 0.5520 8.5557 8.5557 9.3026 9.3026 11.0279 11.0279 11.3583 11.3583 k = 0.5565 0.1257 0.2963 ( 2237 PWs) bands (ev): -26.3487 -26.3487 -11.3870 -11.3870 -9.9813 -9.9813 -9.7637 -9.7637 -9.6068 -9.6068 -0.0600 -0.0600 0.4585 0.4585 0.5512 0.5512 8.5678 8.5678 9.2923 9.2923 10.9906 10.9906 11.3621 11.3621 k = 0.5605 0.1141 0.3029 ( 2233 PWs) bands (ev): -26.3486 -26.3486 -11.3795 -11.3795 -9.9848 -9.9848 -9.7664 -9.7664 -9.6137 -9.6137 -0.0419 -0.0419 0.4520 0.4520 0.5506 0.5506 8.5764 8.5764 9.2857 9.2857 10.9531 10.9531 11.3014 11.3014 k = 0.5645 0.1024 0.3095 ( 2235 PWs) bands (ev): -26.3484 -26.3484 -11.3718 -11.3718 -9.9885 -9.9885 -9.7693 -9.7693 -9.6208 -9.6208 -0.0232 -0.0232 0.4451 0.4451 0.5502 0.5502 8.5802 8.5802 9.2838 9.2838 10.9156 10.9156 11.2408 11.2408 k = 0.5685 0.0908 0.3161 ( 2233 PWs) bands (ev): -26.3483 -26.3483 -11.3639 -11.3639 -9.9923 -9.9923 -9.7722 -9.7722 -9.6279 -9.6279 -0.0037 -0.0037 0.4376 0.4376 0.5501 0.5501 8.5782 8.5782 9.2880 9.2880 10.8783 10.8783 11.1812 11.1812 k = 0.5726 0.0792 0.3226 ( 2236 PWs) bands (ev): -26.3482 -26.3482 -11.3558 -11.3558 -9.9963 -9.9963 -9.7752 -9.7752 -9.6350 -9.6350 0.0162 0.0162 0.4296 0.4296 0.5502 0.5502 8.5700 8.5700 9.2989 9.2989 10.8412 10.8412 11.1227 11.1227 k = 0.5766 0.0675 0.3292 ( 2240 PWs) bands (ev): -26.3481 -26.3481 -11.3476 -11.3476 -10.0004 -10.0004 -9.7783 -9.7783 -9.6420 -9.6420 0.0367 0.0367 0.4212 0.4212 0.5506 0.5506 8.5553 8.5553 9.3171 9.3171 10.8039 10.8039 11.0659 11.0659 k = 0.5806 0.0559 0.3358 ( 2244 PWs) bands (ev): -26.3479 -26.3479 -11.3393 -11.3393 -10.0046 -10.0046 -9.7814 -9.7814 -9.6490 -9.6490 0.0575 0.0575 0.4124 0.4124 0.5511 0.5511 8.5343 8.5343 9.3423 9.3423 10.7658 10.7658 11.0118 11.0118 k = 0.5847 0.0442 0.3424 ( 2247 PWs) bands (ev): -26.3478 -26.3478 -11.3310 -11.3310 -10.0088 -10.0088 -9.7845 -9.7845 -9.6559 -9.6559 0.0786 0.0786 0.4032 0.4032 0.5519 0.5519 8.5079 8.5079 9.3742 9.3742 10.7254 10.7254 10.9621 10.9621 k = 0.5887 0.0326 0.3490 ( 2239 PWs) bands (ev): -26.3477 -26.3477 -11.3228 -11.3228 -10.0130 -10.0130 -9.7875 -9.7875 -9.6626 -9.6626 0.0999 0.0999 0.3938 0.3938 0.5529 0.5529 8.4768 8.4768 9.4121 9.4121 10.6814 10.6814 10.9185 10.9185 k = 0.5927 0.0210 0.3556 ( 2235 PWs) bands (ev): -26.3476 -26.3476 -11.3147 -11.3147 -10.0172 -10.0172 -9.7905 -9.7905 -9.6691 -9.6691 0.1212 0.1212 0.3842 0.3842 0.5541 0.5541 8.4420 8.4420 9.4552 9.4552 10.6321 10.6321 10.8828 10.8828 k = 0.5968 0.0093 0.3622 ( 2234 PWs) bands (ev): -26.3474 -26.3474 -11.3068 -11.3068 -10.0212 -10.0212 -9.7934 -9.7934 -9.6754 -9.6754 0.1425 0.1425 0.3745 0.3745 0.5555 0.5555 8.4043 8.4043 9.5029 9.5029 10.5770 10.5770 10.8559 10.8559 k = 0.6008-0.0023 0.3687 ( 2238 PWs) bands (ev): -26.3473 -26.3473 -11.2991 -11.2991 -10.0252 -10.0252 -9.7962 -9.7962 -9.6815 -9.6815 0.1636 0.1636 0.3647 0.3647 0.5571 0.5571 8.3646 8.3646 9.5543 9.5543 10.5165 10.5165 10.8377 10.8377 k = 0.6048-0.0140 0.3753 ( 2238 PWs) bands (ev): -26.3473 -26.3473 -11.2917 -11.2917 -10.0289 -10.0289 -9.7988 -9.7988 -9.6873 -9.6873 0.1842 0.1842 0.3550 0.3550 0.5589 0.5589 8.3236 8.3236 9.6088 9.6088 10.4515 10.4515 10.8278 10.8278 k = 0.6089-0.0256 0.3819 ( 2238 PWs) bands (ev): -26.3472 -26.3472 -11.2847 -11.2847 -10.0325 -10.0325 -9.8013 -9.8013 -9.6929 -9.6929 0.2042 0.2042 0.3458 0.3458 0.5609 0.5609 8.2818 8.2818 9.6658 9.6658 10.3830 10.3830 10.8253 10.8253 k = 0.6129-0.0372 0.3885 ( 2238 PWs) bands (ev): -26.3471 -26.3471 -11.2781 -11.2781 -10.0357 -10.0357 -9.8036 -9.8036 -9.6982 -9.6982 0.2229 0.2229 0.3375 0.3375 0.5632 0.5632 8.2398 8.2398 9.7245 9.7245 10.3121 10.3121 10.8299 10.8299 k = 0.6169-0.0489 0.3951 ( 2244 PWs) bands (ev): -26.3471 -26.3471 -11.2719 -11.2719 -10.0386 -10.0386 -9.8056 -9.8056 -9.7032 -9.7032 0.2394 0.2394 0.3310 0.3310 0.5656 0.5656 8.1981 8.1981 9.7839 9.7839 10.2401 10.2401 10.8410 10.8410 k = 0.6210-0.0605 0.4017 ( 2245 PWs) bands (ev): -26.3470 -26.3470 -11.2662 -11.2662 -10.0412 -10.0412 -9.8074 -9.8074 -9.7080 -9.7080 0.2520 0.2520 0.3281 0.3281 0.5683 0.5683 8.1570 8.1570 9.8417 9.8417 10.1692 10.1692 10.8584 10.8584 k = 0.6250-0.0722 0.4082 ( 2245 PWs) bands (ev): -26.3470 -26.3470 -11.2611 -11.2611 -10.0434 -10.0434 -9.8089 -9.8089 -9.7124 -9.7124 0.2584 0.2584 0.3311 0.3311 0.5712 0.5712 8.1169 8.1169 9.8912 9.8912 10.1064 10.1064 10.8819 10.8819 k = 0.6250-0.0722 0.4082 ( 2245 PWs) bands (ev): -26.3470 -26.3470 -11.2611 -11.2611 -10.0434 -10.0434 -9.8089 -9.8089 -9.7124 -9.7124 0.2584 0.2584 0.3311 0.3311 0.5712 0.5712 8.1169 8.1169 9.8912 9.8912 10.1064 10.1064 10.8819 10.8819 k = 0.6181-0.0682 0.4196 ( 2249 PWs) bands (ev): -26.3470 -26.3470 -11.2611 -11.2611 -10.0435 -10.0435 -9.8092 -9.8092 -9.7122 -9.7122 0.2586 0.2586 0.3314 0.3314 0.5705 0.5705 8.1195 8.1195 9.8856 9.8856 10.1068 10.1068 10.8810 10.8810 k = 0.6111-0.0642 0.4309 ( 2243 PWs) bands (ev): -26.3470 -26.3470 -11.2610 -11.2610 -10.0436 -10.0436 -9.8098 -9.8098 -9.7116 -9.7116 0.2593 0.2593 0.3321 0.3321 0.5684 0.5684 8.1274 8.1274 9.8688 9.8688 10.1080 10.1080 10.8783 10.8783 k = 0.6042-0.0601 0.4423 ( 2243 PWs) bands (ev): -26.3469 -26.3469 -11.2609 -11.2609 -10.0438 -10.0438 -9.8109 -9.8109 -9.7105 -9.7105 0.2604 0.2604 0.3334 0.3334 0.5650 0.5650 8.1406 8.1406 9.8416 9.8416 10.1100 10.1100 10.8738 10.8738 k = 0.5972-0.0561 0.4536 ( 2242 PWs) bands (ev): -26.3469 -26.3469 -11.2607 -11.2607 -10.0441 -10.0441 -9.8123 -9.8123 -9.7092 -9.7092 0.2620 0.2620 0.3351 0.3351 0.5602 0.5602 8.1589 8.1589 9.8048 9.8048 10.1129 10.1129 10.8674 10.8674 k = 0.5903-0.0521 0.4649 ( 2240 PWs) bands (ev): -26.3469 -26.3469 -11.2604 -11.2604 -10.0445 -10.0445 -9.8140 -9.8140 -9.7075 -9.7075 0.2640 0.2640 0.3374 0.3374 0.5542 0.5542 8.1823 8.1823 9.7598 9.7598 10.1169 10.1169 10.8593 10.8593 k = 0.5833-0.0481 0.4763 ( 2235 PWs) bands (ev): -26.3469 -26.3469 -11.2601 -11.2601 -10.0450 -10.0450 -9.8158 -9.8158 -9.7057 -9.7057 0.2664 0.2664 0.3402 0.3402 0.5469 0.5469 8.2106 8.2106 9.7076 9.7076 10.1221 10.1221 10.8493 10.8493 k = 0.5764-0.0441 0.4876 ( 2242 PWs) bands (ev): -26.3469 -26.3469 -11.2598 -11.2598 -10.0455 -10.0455 -9.8178 -9.8178 -9.7037 -9.7037 0.2692 0.2692 0.3434 0.3434 0.5385 0.5385 8.2438 8.2438 9.6495 9.6495 10.1285 10.1285 10.8375 10.8375 k = 0.5694-0.0401 0.4990 ( 2235 PWs) bands (ev): -26.3468 -26.3468 -11.2594 -11.2594 -10.0460 -10.0460 -9.8198 -9.8198 -9.7017 -9.7017 0.2724 0.2724 0.3472 0.3472 0.5290 0.5290 8.2817 8.2817 9.5867 9.5867 10.1365 10.1365 10.8240 10.8240 k = 0.5625-0.0361 0.5103 ( 2227 PWs) bands (ev): -26.3468 -26.3468 -11.2591 -11.2591 -10.0466 -10.0466 -9.8218 -9.8218 -9.6998 -9.6998 0.2760 0.2760 0.3514 0.3514 0.5186 0.5186 8.3242 8.3242 9.5201 9.5201 10.1459 10.1459 10.8088 10.8088 k = 0.5556-0.0321 0.5217 ( 2227 PWs) bands (ev): -26.3468 -26.3468 -11.2587 -11.2587 -10.0472 -10.0472 -9.8237 -9.8237 -9.6979 -9.6979 0.2798 0.2798 0.3562 0.3562 0.5074 0.5074 8.3709 8.3709 9.4506 9.4506 10.1568 10.1568 10.7920 10.7920 k = 0.5486-0.0281 0.5330 ( 2227 PWs) bands (ev): -26.3468 -26.3468 -11.2583 -11.2583 -10.0479 -10.0479 -9.8255 -9.8255 -9.6961 -9.6961 0.2839 0.2839 0.3614 0.3614 0.4954 0.4954 8.4218 8.4218 9.3791 9.3791 10.1692 10.1692 10.7738 10.7738 k = 0.5417-0.0241 0.5443 ( 2227 PWs) bands (ev): -26.3467 -26.3467 -11.2579 -11.2579 -10.0485 -10.0485 -9.8272 -9.8272 -9.6945 -9.6945 0.2882 0.2882 0.3670 0.3670 0.4829 0.4829 8.4765 8.4765 9.3062 9.3062 10.1828 10.1828 10.7545 10.7545 k = 0.5347-0.0200 0.5557 ( 2227 PWs) bands (ev): -26.3467 -26.3467 -11.2576 -11.2576 -10.0490 -10.0490 -9.8286 -9.8286 -9.6931 -9.6931 0.2925 0.2925 0.3732 0.3732 0.4700 0.4700 8.5347 8.5347 9.2325 9.2325 10.1974 10.1974 10.7346 10.7346 k = 0.5278-0.0160 0.5670 ( 2232 PWs) bands (ev): -26.3467 -26.3467 -11.2573 -11.2573 -10.0496 -10.0496 -9.8298 -9.8298 -9.6919 -9.6919 0.2968 0.2968 0.3798 0.3798 0.4569 0.4569 8.5963 8.5963 9.1585 9.1585 10.2123 10.2123 10.7149 10.7149 k = 0.5208-0.0120 0.5784 ( 2232 PWs) bands (ev): -26.3467 -26.3467 -11.2571 -11.2571 -10.0500 -10.0500 -9.8308 -9.8308 -9.6909 -9.6909 0.3009 0.3009 0.3868 0.3868 0.4440 0.4440 8.6607 8.6607 9.0846 9.0846 10.2267 10.2267 10.6963 10.6963 k = 0.5139-0.0080 0.5897 ( 2234 PWs) bands (ev): -26.3467 -26.3467 -11.2569 -11.2569 -10.0503 -10.0503 -9.8315 -9.8315 -9.6903 -9.6903 0.3044 0.3044 0.3943 0.3943 0.4316 0.4316 8.7276 8.7276 9.0112 9.0112 10.2392 10.2392 10.6804 10.6804 k = 0.5069-0.0040 0.6010 ( 2239 PWs) bands (ev): -26.3467 -26.3467 -11.2568 -11.2568 -10.0506 -10.0506 -9.8319 -9.8319 -9.6898 -9.6898 0.3070 0.3070 0.4022 0.4022 0.4202 0.4202 8.7965 8.7965 8.9387 8.9387 10.2480 10.2480 10.6693 10.6693 k = 0.5000-0.0000 0.6124 ( 2244 PWs) bands (ev): -26.3467 -26.3467 -11.2567 -11.2567 -10.0507 -10.0507 -9.8320 -9.8320 -9.6897 -9.6897 0.3080 0.3080 0.4100 0.4100 0.4111 0.4111 8.8627 8.8627 8.8713 8.8713 10.2514 10.2514 10.6651 10.6651 k = 0.5000-0.0000 0.6124 ( 2244 PWs) bands (ev): -26.3467 -26.3467 -11.2567 -11.2567 -10.0507 -10.0507 -9.8320 -9.8320 -9.6897 -9.6897 0.3080 0.3080 0.4100 0.4100 0.4111 0.4111 8.8627 8.8627 8.8713 8.8713 10.2514 10.2514 10.6651 10.6651 k = 0.5000 0.0080 0.6010 ( 2240 PWs) bands (ev): -26.3467 -26.3467 -11.2571 -11.2571 -10.0504 -10.0504 -9.8318 -9.8318 -9.6896 -9.6896 0.3062 0.3062 0.4028 0.4028 0.4196 0.4196 8.8629 8.8629 8.8717 8.8717 10.2534 10.2534 10.6662 10.6662 k = 0.5000 0.0160 0.5897 ( 2230 PWs) bands (ev): -26.3467 -26.3467 -11.2584 -11.2584 -10.0496 -10.0496 -9.8310 -9.8310 -9.6891 -9.6891 0.3009 0.3009 0.3967 0.3967 0.4294 0.4294 8.8626 8.8626 8.8737 8.8737 10.2595 10.2595 10.6695 10.6695 k = 0.5000 0.0241 0.5784 ( 2230 PWs) bands (ev): -26.3467 -26.3467 -11.2604 -11.2604 -10.0484 -10.0484 -9.8297 -9.8297 -9.6883 -9.6883 0.2924 0.2924 0.3925 0.3925 0.4394 0.4394 8.8606 8.8606 8.8785 8.8785 10.2697 10.2697 10.6750 10.6750 k = 0.5000 0.0321 0.5670 ( 2234 PWs) bands (ev): -26.3468 -26.3468 -11.2633 -11.2633 -10.0467 -10.0467 -9.8279 -9.8279 -9.6872 -9.6872 0.2809 0.2809 0.3902 0.3902 0.4495 0.4495 8.8568 8.8568 8.8861 8.8861 10.2839 10.2839 10.6825 10.6825 k = 0.5000 0.0401 0.5557 ( 2234 PWs) bands (ev): -26.3468 -26.3468 -11.2669 -11.2669 -10.0445 -10.0445 -9.8257 -9.8257 -9.6857 -9.6857 0.2672 0.2672 0.3895 0.3895 0.4593 0.4593 8.8516 8.8516 8.8961 8.8961 10.3021 10.3021 10.6922 10.6922 k = 0.5000 0.0481 0.5443 ( 2232 PWs) bands (ev): -26.3469 -26.3469 -11.2712 -11.2712 -10.0420 -10.0420 -9.8230 -9.8230 -9.6839 -9.6839 0.2516 0.2516 0.3901 0.3901 0.4686 0.4686 8.8451 8.8451 8.9083 8.9083 10.3242 10.3242 10.7038 10.7038 k = 0.5000 0.0561 0.5330 ( 2234 PWs) bands (ev): -26.3469 -26.3469 -11.2761 -11.2761 -10.0391 -10.0391 -9.8200 -9.8200 -9.6817 -9.6817 0.2346 0.2346 0.3916 0.3916 0.4775 0.4775 8.8373 8.8373 8.9225 8.9225 10.3502 10.3502 10.7173 10.7173 k = 0.5000 0.0642 0.5217 ( 2236 PWs) bands (ev): -26.3470 -26.3470 -11.2817 -11.2817 -10.0359 -10.0359 -9.8167 -9.8167 -9.6791 -9.6791 0.2164 0.2164 0.3940 0.3940 0.4858 0.4858 8.8282 8.8282 8.9387 8.9387 10.3799 10.3799 10.7327 10.7327 k = 0.5000 0.0722 0.5103 ( 2240 PWs) bands (ev): -26.3471 -26.3471 -11.2878 -11.2878 -10.0324 -10.0324 -9.8130 -9.8130 -9.6762 -9.6762 0.1975 0.1975 0.3971 0.3971 0.4935 0.4935 8.8179 8.8179 8.9566 8.9566 10.4133 10.4133 10.7497 10.7497 k = 0.5000 0.0802 0.4990 ( 2236 PWs) bands (ev): -26.3472 -26.3472 -11.2944 -11.2944 -10.0286 -10.0286 -9.8092 -9.8092 -9.6728 -9.6728 0.1778 0.1778 0.4007 0.4007 0.5005 0.5005 8.8064 8.8064 8.9762 8.9762 10.4502 10.4502 10.7682 10.7682 k = 0.5000 0.0882 0.4876 ( 2240 PWs) bands (ev): -26.3473 -26.3473 -11.3015 -11.3015 -10.0247 -10.0247 -9.8052 -9.8052 -9.6691 -9.6691 0.1577 0.1577 0.4048 0.4048 0.5070 0.5070 8.7936 8.7936 8.9972 8.9972 10.4906 10.4906 10.7882 10.7882 k = 0.5000 0.0962 0.4763 ( 2236 PWs) bands (ev): -26.3474 -26.3474 -11.3089 -11.3089 -10.0207 -10.0207 -9.8010 -9.8010 -9.6649 -9.6649 0.1372 0.1372 0.4094 0.4094 0.5129 0.5129 8.7796 8.7796 9.0194 9.0194 10.5342 10.5342 10.8094 10.8094 k = 0.5000 0.1042 0.4649 ( 2240 PWs) bands (ev): -26.3476 -26.3476 -11.3165 -11.3165 -10.0165 -10.0165 -9.7969 -9.7969 -9.6603 -9.6603 0.1165 0.1165 0.4142 0.4142 0.5183 0.5183 8.7644 8.7644 9.0427 9.0427 10.5809 10.5809 10.8318 10.8318 k = 0.5000 0.1123 0.4536 ( 2238 PWs) bands (ev): -26.3477 -26.3477 -11.3244 -11.3244 -10.0123 -10.0123 -9.7927 -9.7927 -9.6553 -9.6553 0.0957 0.0957 0.4193 0.4193 0.5231 0.5231 8.7481 8.7481 9.0668 9.0668 10.6305 10.6305 10.8551 10.8551 k = 0.5000 0.1203 0.4423 ( 2238 PWs) bands (ev): -26.3478 -26.3478 -11.3324 -11.3324 -10.0081 -10.0081 -9.7887 -9.7887 -9.6499 -9.6499 0.0749 0.0749 0.4246 0.4246 0.5274 0.5274 8.7308 8.7308 9.0916 9.0916 10.6828 10.6828 10.8793 10.8793 k = 0.5000 0.1283 0.4309 ( 2236 PWs) bands (ev): -26.3479 -26.3479 -11.3406 -11.3406 -10.0039 -10.0039 -9.7847 -9.7847 -9.6442 -9.6442 0.0543 0.0543 0.4300 0.4300 0.5312 0.5312 8.7125 8.7125 9.1167 9.1167 10.7375 10.7375 10.9042 10.9042 k = 0.5000 0.1363 0.4196 ( 2230 PWs) bands (ev): -26.3480 -26.3480 -11.3487 -11.3487 -9.9998 -9.9998 -9.7808 -9.7808 -9.6382 -9.6382 0.0338 0.0338 0.4356 0.4356 0.5347 0.5347 8.6934 8.6934 9.1420 9.1420 10.7943 10.7943 10.9296 10.9296 k = 0.5000 0.1443 0.4082 ( 2226 PWs) bands (ev): -26.3482 -26.3482 -11.3568 -11.3568 -9.9957 -9.9957 -9.7770 -9.7770 -9.6319 -9.6319 0.0137 0.0137 0.4411 0.4411 0.5377 0.5377 8.6735 8.6735 9.1672 9.1672 10.8527 10.8527 10.9555 10.9555 k = 0.5000 0.1524 0.3969 ( 2234 PWs) bands (ev): -26.3483 -26.3483 -11.3648 -11.3648 -9.9918 -9.9918 -9.7735 -9.7735 -9.6255 -9.6255 -0.0060 -0.0060 0.4466 0.4466 0.5405 0.5405 8.6531 8.6531 9.1920 9.1920 10.9121 10.9121 10.9816 10.9816 k = 0.5000 0.1604 0.3856 ( 2236 PWs) bands (ev): -26.3485 -26.3485 -11.3726 -11.3726 -9.9880 -9.9880 -9.7702 -9.7702 -9.6189 -9.6189 -0.0251 -0.0251 0.4520 0.4520 0.5430 0.5430 8.6323 8.6323 9.2164 9.2164 10.9720 10.9720 11.0080 11.0080 k = 0.5000 0.1684 0.3742 ( 2240 PWs) bands (ev): -26.3486 -26.3486 -11.3802 -11.3802 -9.9844 -9.9844 -9.7670 -9.7670 -9.6123 -9.6123 -0.0437 -0.0437 0.4573 0.4573 0.5453 0.5453 8.6112 8.6112 9.2399 9.2399 11.0309 11.0309 11.0349 11.0349 k = 0.5000 0.1764 0.3629 ( 2236 PWs) bands (ev): -26.3487 -26.3487 -11.3876 -11.3876 -9.9809 -9.9809 -9.7640 -9.7640 -9.6057 -9.6057 -0.0615 -0.0615 0.4623 0.4623 0.5474 0.5474 8.5902 8.5902 9.2625 9.2625 11.0608 11.0608 11.0890 11.0890 k = 0.5000 0.1844 0.3515 ( 2232 PWs) bands (ev): -26.3488 -26.3488 -11.3946 -11.3946 -9.9776 -9.9776 -9.7613 -9.7613 -9.5992 -9.5992 -0.0785 -0.0785 0.4671 0.4671 0.5494 0.5494 8.5693 8.5693 9.2840 9.2840 11.0873 11.0873 11.1427 11.1427 k = 0.5000 0.1925 0.3402 ( 2236 PWs) bands (ev): -26.3490 -26.3490 -11.4013 -11.4013 -9.9746 -9.9746 -9.7587 -9.7587 -9.5929 -9.5929 -0.0946 -0.0946 0.4715 0.4715 0.5513 0.5513 8.5488 8.5488 9.3041 9.3041 11.1134 11.1134 11.1907 11.1907 k = 0.5000 0.2005 0.3289 ( 2228 PWs) bands (ev): -26.3490 -26.3490 -11.4076 -11.4076 -9.9717 -9.9717 -9.7563 -9.7563 -9.5868 -9.5868 -0.1097 -0.1097 0.4756 0.4756 0.5532 0.5532 8.5290 8.5290 9.3228 9.3228 11.1392 11.1392 11.2308 11.2308 k = 0.5000 0.2085 0.3175 ( 2234 PWs) bands (ev): -26.3492 -26.3492 -11.4135 -11.4135 -9.9691 -9.9691 -9.7541 -9.7541 -9.5810 -9.5810 -0.1238 -0.1238 0.4792 0.4792 0.5550 0.5550 8.5100 8.5100 9.3400 9.3400 11.1645 11.1645 11.2617 11.2617 k = 0.5000 0.2165 0.3062 ( 2228 PWs) bands (ev): -26.3493 -26.3493 -11.4189 -11.4189 -9.9666 -9.9666 -9.7521 -9.7521 -9.5756 -9.5756 -0.1368 -0.1368 0.4825 0.4825 0.5567 0.5567 8.4920 8.4920 9.3556 9.3556 11.1892 11.1892 11.2837 11.2837 k = 0.5000 0.2245 0.2948 ( 2232 PWs) bands (ev): -26.3494 -26.3494 -11.4239 -11.4239 -9.9645 -9.9645 -9.7503 -9.7503 -9.5706 -9.5706 -0.1486 -0.1486 0.4853 0.4853 0.5584 0.5584 8.4753 8.4753 9.3695 9.3695 11.2128 11.2128 11.2983 11.2983 k = 0.5000 0.2325 0.2835 ( 2238 PWs) bands (ev): -26.3494 -26.3494 -11.4283 -11.4283 -9.9626 -9.9626 -9.7487 -9.7487 -9.5661 -9.5661 -0.1591 -0.1591 0.4878 0.4878 0.5600 0.5600 8.4601 8.4601 9.3817 9.3817 11.2353 11.2353 11.3078 11.3078 k = 0.5000 0.2406 0.2722 ( 2236 PWs) bands (ev): -26.3495 -26.3495 -11.4322 -11.4322 -9.9609 -9.9609 -9.7473 -9.7473 -9.5620 -9.5620 -0.1684 -0.1684 0.4898 0.4898 0.5615 0.5615 8.4465 8.4465 9.3922 9.3922 11.2561 11.2561 11.3138 11.3138 k = 0.5000 0.2486 0.2608 ( 2238 PWs) bands (ev): -26.3496 -26.3496 -11.4355 -11.4355 -9.9595 -9.9595 -9.7461 -9.7461 -9.5586 -9.5586 -0.1763 -0.1763 0.4914 0.4914 0.5629 0.5629 8.4347 8.4347 9.4011 9.4011 11.2749 11.2749 11.3175 11.3175 k = 0.5000 0.2566 0.2495 ( 2236 PWs) bands (ev): -26.3496 -26.3496 -11.4382 -11.4382 -9.9583 -9.9583 -9.7451 -9.7451 -9.5557 -9.5557 -0.1828 -0.1828 0.4927 0.4927 0.5640 0.5640 8.4248 8.4248 9.4083 9.4083 11.2913 11.2913 11.3199 11.3199 k = 0.5000 0.2646 0.2381 ( 2248 PWs) bands (ev): -26.3497 -26.3497 -11.4403 -11.4403 -9.9574 -9.9574 -9.7444 -9.7444 -9.5534 -9.5534 -0.1879 -0.1879 0.4937 0.4937 0.5650 0.5650 8.4171 8.4171 9.4139 9.4139 11.3047 11.3047 11.3214 11.3214 k = 0.5000 0.2726 0.2268 ( 2248 PWs) bands (ev): -26.3497 -26.3497 -11.4419 -11.4419 -9.9568 -9.9568 -9.7439 -9.7439 -9.5518 -9.5518 -0.1916 -0.1916 0.4944 0.4944 0.5657 0.5657 8.4114 8.4114 9.4178 9.4178 11.3146 11.3146 11.3224 11.3224 k = 0.5000 0.2807 0.2155 ( 2252 PWs) bands (ev): -26.3497 -26.3497 -11.4428 -11.4428 -9.9564 -9.9564 -9.7436 -9.7436 -9.5508 -9.5508 -0.1938 -0.1938 0.4948 0.4948 0.5661 0.5661 8.4080 8.4080 9.4202 9.4202 11.3205 11.3205 11.3231 11.3231 k = 0.5000 0.2887 0.2041 ( 2252 PWs) bands (ev): -26.3498 -26.3498 -11.4431 -11.4431 -9.9563 -9.9563 -9.7434 -9.7434 -9.5505 -9.5505 -0.1945 -0.1945 0.4949 0.4949 0.5663 0.5663 8.4069 8.4069 9.4210 9.4210 11.3221 11.3221 11.3238 11.3238 k = 0.5000 0.2887 0.2041 ( 2252 PWs) bands (ev): -26.3498 -26.3498 -11.4431 -11.4431 -9.9563 -9.9563 -9.7434 -9.7434 -9.5505 -9.5505 -0.1945 -0.1945 0.4949 0.4949 0.5663 0.5663 8.4069 8.4069 9.4210 9.4210 11.3221 11.3221 11.3238 11.3238 k = 0.4960 0.2863 0.2173 ( 2252 PWs) bands (ev): -26.3497 -26.3497 -11.4428 -11.4428 -9.9564 -9.9564 -9.7436 -9.7436 -9.5508 -9.5508 -0.1938 -0.1938 0.4948 0.4948 0.5661 0.5661 8.4080 8.4080 9.4202 9.4202 11.3205 11.3205 11.3231 11.3231 k = 0.4919 0.2840 0.2305 ( 2250 PWs) bands (ev): -26.3497 -26.3497 -11.4419 -11.4419 -9.9568 -9.9568 -9.7439 -9.7439 -9.5518 -9.5518 -0.1915 -0.1915 0.4944 0.4944 0.5657 0.5657 8.4115 8.4115 9.4178 9.4178 11.3144 11.3144 11.3225 11.3225 k = 0.4879 0.2817 0.2436 ( 2246 PWs) bands (ev): -26.3497 -26.3497 -11.4403 -11.4403 -9.9574 -9.9574 -9.7444 -9.7444 -9.5535 -9.5535 -0.1878 -0.1878 0.4937 0.4937 0.5650 0.5650 8.4172 8.4172 9.4138 9.4138 11.3041 11.3041 11.3219 11.3219 k = 0.4839 0.2794 0.2568 ( 2238 PWs) bands (ev): -26.3496 -26.3496 -11.4381 -11.4381 -9.9583 -9.9583 -9.7452 -9.7452 -9.5557 -9.5557 -0.1826 -0.1826 0.4927 0.4927 0.5640 0.5640 8.4250 8.4250 9.4082 9.4082 11.2897 11.2897 11.3213 11.3213 k = 0.4798 0.2770 0.2700 ( 2240 PWs) bands (ev): -26.3496 -26.3496 -11.4354 -11.4354 -9.9595 -9.9595 -9.7462 -9.7462 -9.5587 -9.5587 -0.1760 -0.1760 0.4914 0.4914 0.5628 0.5628 8.4350 8.4350 9.4009 9.4009 11.2716 11.2716 11.3211 11.3211 k = 0.4758 0.2747 0.2831 ( 2240 PWs) bands (ev): -26.3495 -26.3495 -11.4320 -11.4320 -9.9610 -9.9610 -9.7474 -9.7474 -9.5622 -9.5622 -0.1681 -0.1681 0.4897 0.4897 0.5615 0.5615 8.4468 8.4468 9.3921 9.3921 11.2500 11.2500 11.3214 11.3214 k = 0.4718 0.2724 0.2963 ( 2239 PWs) bands (ev): -26.3494 -26.3494 -11.4281 -11.4281 -9.9626 -9.9626 -9.7488 -9.7488 -9.5662 -9.5662 -0.1587 -0.1587 0.4876 0.4876 0.5600 0.5600 8.4603 8.4603 9.3817 9.3817 11.2251 11.2251 11.3225 11.3225 k = 0.4677 0.2701 0.3095 ( 2241 PWs) bands (ev): -26.3494 -26.3494 -11.4237 -11.4237 -9.9646 -9.9646 -9.7504 -9.7504 -9.5708 -9.5708 -0.1480 -0.1480 0.4850 0.4850 0.5585 0.5585 8.4753 8.4753 9.3699 9.3699 11.1974 11.1974 11.3246 11.3246 k = 0.4637 0.2677 0.3226 ( 2239 PWs) bands (ev): -26.3493 -26.3493 -11.4187 -11.4187 -9.9668 -9.9668 -9.7522 -9.7522 -9.5759 -9.5759 -0.1361 -0.1361 0.4820 0.4820 0.5570 0.5570 8.4914 8.4914 9.3569 9.3569 11.1671 11.1671 11.3281 11.3281 k = 0.4597 0.2654 0.3358 ( 2241 PWs) bands (ev): -26.3492 -26.3492 -11.4132 -11.4132 -9.9692 -9.9692 -9.7542 -9.7542 -9.5814 -9.5814 -0.1230 -0.1230 0.4784 0.4784 0.5555 0.5555 8.5081 8.5081 9.3431 9.3431 11.1346 11.1346 11.3330 11.3330 k = 0.4556 0.2631 0.3490 ( 2244 PWs) bands (ev): -26.3491 -26.3491 -11.4073 -11.4073 -9.9719 -9.9719 -9.7563 -9.7563 -9.5873 -9.5873 -0.1088 -0.1088 0.4743 0.4743 0.5542 0.5542 8.5248 8.5248 9.3290 9.3290 11.1003 11.1003 11.3396 11.3396 k = 0.4516 0.2607 0.3622 ( 2242 PWs) bands (ev): -26.3490 -26.3490 -11.4009 -11.4009 -9.9748 -9.9748 -9.7586 -9.7586 -9.5936 -9.5936 -0.0935 -0.0935 0.4696 0.4696 0.5530 0.5530 8.5410 8.5410 9.3151 9.3151 11.0646 11.0646 11.3480 11.3480 k = 0.4476 0.2584 0.3753 ( 2238 PWs) bands (ev): -26.3488 -26.3488 -11.3941 -11.3941 -9.9779 -9.9779 -9.7611 -9.7611 -9.6001 -9.6001 -0.0772 -0.0772 0.4643 0.4643 0.5520 0.5520 8.5557 8.5557 9.3026 9.3026 11.0279 11.0279 11.3583 11.3583 k = 0.4435 0.2561 0.3885 ( 2237 PWs) bands (ev): -26.3487 -26.3487 -11.3870 -11.3870 -9.9813 -9.9813 -9.7637 -9.7637 -9.6068 -9.6068 -0.0600 -0.0600 0.4585 0.4585 0.5512 0.5512 8.5678 8.5678 9.2923 9.2923 10.9906 10.9906 11.3621 11.3621 k = 0.4395 0.2538 0.4017 ( 2233 PWs) bands (ev): -26.3486 -26.3486 -11.3795 -11.3795 -9.9848 -9.9848 -9.7664 -9.7664 -9.6137 -9.6137 -0.0419 -0.0419 0.4520 0.4520 0.5506 0.5506 8.5764 8.5764 9.2857 9.2857 10.9531 10.9531 11.3014 11.3014 k = 0.4355 0.2514 0.4148 ( 2235 PWs) bands (ev): -26.3484 -26.3484 -11.3718 -11.3718 -9.9885 -9.9885 -9.7693 -9.7693 -9.6208 -9.6208 -0.0232 -0.0232 0.4451 0.4451 0.5502 0.5502 8.5802 8.5802 9.2838 9.2838 10.9156 10.9156 11.2408 11.2408 k = 0.4315 0.2491 0.4280 ( 2233 PWs) bands (ev): -26.3483 -26.3483 -11.3639 -11.3639 -9.9923 -9.9923 -9.7722 -9.7722 -9.6279 -9.6279 -0.0037 -0.0037 0.4376 0.4376 0.5501 0.5501 8.5782 8.5782 9.2880 9.2880 10.8783 10.8783 11.1812 11.1812 k = 0.4274 0.2468 0.4412 ( 2236 PWs) bands (ev): -26.3482 -26.3482 -11.3558 -11.3558 -9.9963 -9.9963 -9.7752 -9.7752 -9.6350 -9.6350 0.0162 0.0162 0.4296 0.4296 0.5502 0.5502 8.5700 8.5700 9.2989 9.2989 10.8412 10.8412 11.1227 11.1227 k = 0.4234 0.2444 0.4543 ( 2240 PWs) bands (ev): -26.3481 -26.3481 -11.3476 -11.3476 -10.0004 -10.0004 -9.7783 -9.7783 -9.6420 -9.6420 0.0367 0.0367 0.4212 0.4212 0.5506 0.5506 8.5553 8.5553 9.3171 9.3171 10.8039 10.8039 11.0659 11.0659 k = 0.4194 0.2421 0.4675 ( 2244 PWs) bands (ev): -26.3479 -26.3479 -11.3393 -11.3393 -10.0046 -10.0046 -9.7814 -9.7814 -9.6490 -9.6490 0.0575 0.0575 0.4124 0.4124 0.5511 0.5511 8.5343 8.5343 9.3423 9.3423 10.7658 10.7658 11.0118 11.0118 k = 0.4153 0.2398 0.4807 ( 2247 PWs) bands (ev): -26.3478 -26.3478 -11.3310 -11.3310 -10.0088 -10.0088 -9.7845 -9.7845 -9.6559 -9.6559 0.0786 0.0786 0.4032 0.4032 0.5519 0.5519 8.5079 8.5079 9.3742 9.3742 10.7254 10.7254 10.9621 10.9621 k = 0.4113 0.2375 0.4938 ( 2239 PWs) bands (ev): -26.3477 -26.3477 -11.3228 -11.3228 -10.0130 -10.0130 -9.7875 -9.7875 -9.6626 -9.6626 0.0999 0.0999 0.3938 0.3938 0.5529 0.5529 8.4768 8.4768 9.4121 9.4121 10.6814 10.6814 10.9185 10.9185 k = 0.4073 0.2351 0.5070 ( 2235 PWs) bands (ev): -26.3476 -26.3476 -11.3147 -11.3147 -10.0172 -10.0172 -9.7905 -9.7905 -9.6691 -9.6691 0.1212 0.1212 0.3842 0.3842 0.5541 0.5541 8.4420 8.4420 9.4552 9.4552 10.6321 10.6321 10.8828 10.8828 k = 0.4032 0.2328 0.5202 ( 2234 PWs) bands (ev): -26.3474 -26.3474 -11.3068 -11.3068 -10.0212 -10.0212 -9.7934 -9.7934 -9.6754 -9.6754 0.1425 0.1425 0.3745 0.3745 0.5555 0.5555 8.4043 8.4043 9.5029 9.5029 10.5770 10.5770 10.8559 10.8559 k = 0.3992 0.2305 0.5334 ( 2238 PWs) bands (ev): -26.3473 -26.3473 -11.2991 -11.2991 -10.0252 -10.0252 -9.7962 -9.7962 -9.6815 -9.6815 0.1636 0.1636 0.3647 0.3647 0.5571 0.5571 8.3646 8.3646 9.5543 9.5543 10.5165 10.5165 10.8377 10.8377 k = 0.3952 0.2281 0.5465 ( 2238 PWs) bands (ev): -26.3473 -26.3473 -11.2917 -11.2917 -10.0289 -10.0289 -9.7988 -9.7988 -9.6873 -9.6873 0.1842 0.1842 0.3550 0.3550 0.5589 0.5589 8.3236 8.3236 9.6088 9.6088 10.4515 10.4515 10.8278 10.8278 k = 0.3911 0.2258 0.5597 ( 2238 PWs) bands (ev): -26.3472 -26.3472 -11.2847 -11.2847 -10.0325 -10.0325 -9.8013 -9.8013 -9.6929 -9.6929 0.2042 0.2042 0.3458 0.3458 0.5609 0.5609 8.2818 8.2818 9.6658 9.6658 10.3830 10.3830 10.8253 10.8253 k = 0.3871 0.2235 0.5729 ( 2238 PWs) bands (ev): -26.3471 -26.3471 -11.2781 -11.2781 -10.0357 -10.0357 -9.8036 -9.8036 -9.6982 -9.6982 0.2229 0.2229 0.3375 0.3375 0.5632 0.5632 8.2398 8.2398 9.7245 9.7245 10.3121 10.3121 10.8299 10.8299 k = 0.3831 0.2212 0.5860 ( 2244 PWs) bands (ev): -26.3471 -26.3471 -11.2719 -11.2719 -10.0386 -10.0386 -9.8056 -9.8056 -9.7032 -9.7032 0.2394 0.2394 0.3310 0.3310 0.5656 0.5656 8.1981 8.1981 9.7839 9.7839 10.2401 10.2401 10.8410 10.8410 k = 0.3790 0.2188 0.5992 ( 2245 PWs) bands (ev): -26.3470 -26.3470 -11.2662 -11.2662 -10.0412 -10.0412 -9.8074 -9.8074 -9.7080 -9.7080 0.2520 0.2520 0.3281 0.3281 0.5683 0.5683 8.1570 8.1570 9.8417 9.8417 10.1692 10.1692 10.8584 10.8584 k = 0.3750 0.2165 0.6124 ( 2245 PWs) bands (ev): -26.3470 -26.3470 -11.2611 -11.2611 -10.0434 -10.0434 -9.8089 -9.8089 -9.7124 -9.7124 0.2584 0.2584 0.3311 0.3311 0.5712 0.5712 8.1169 8.1169 9.8912 9.8912 10.1064 10.1064 10.8819 10.8819 k = 0.6250-0.0722 0.4082 ( 2245 PWs) bands (ev): -26.3470 -26.3470 -11.2611 -11.2611 -10.0434 -10.0434 -9.8089 -9.8089 -9.7124 -9.7124 0.2584 0.2584 0.3311 0.3311 0.5712 0.5712 8.1169 8.1169 9.8912 9.8912 10.1064 10.1064 10.8819 10.8819 k = 0.6181-0.0842 0.4082 ( 2245 PWs) bands (ev): -26.3469 -26.3469 -11.2528 -11.2528 -10.0468 -10.0468 -9.8113 -9.8113 -9.7198 -9.7198 0.2595 0.2595 0.3460 0.3460 0.5765 0.5765 8.0492 8.0492 9.9593 9.9593 10.0162 10.0162 10.9280 10.9280 k = 0.6111-0.0962 0.4082 ( 2241 PWs) bands (ev): -26.3469 -26.3469 -11.2445 -11.2445 -10.0502 -10.0502 -9.8136 -9.8136 -9.7271 -9.7271 0.2561 0.2561 0.3660 0.3660 0.5820 0.5820 7.9828 7.9828 9.9249 9.9249 10.0314 10.0314 10.9742 10.9742 k = 0.6042-0.1083 0.4082 ( 2237 PWs) bands (ev): -26.3468 -26.3468 -11.2363 -11.2363 -10.0536 -10.0536 -9.8159 -9.8159 -9.7342 -9.7342 0.2507 0.2507 0.3883 0.3883 0.5877 0.5877 7.9180 7.9180 9.8389 9.8389 10.1014 10.1014 11.0199 11.0199 k = 0.5972-0.1203 0.4082 ( 2233 PWs) bands (ev): -26.3468 -26.3468 -11.2282 -11.2282 -10.0569 -10.0569 -9.8182 -9.8182 -9.7410 -9.7410 0.2444 0.2444 0.4114 0.4114 0.5935 0.5935 7.8555 7.8555 9.7560 9.7560 10.1721 10.1721 11.0642 11.0642 k = 0.5903-0.1323 0.4082 ( 2235 PWs) bands (ev): -26.3468 -26.3468 -11.2203 -11.2203 -10.0601 -10.0601 -9.8205 -9.8205 -9.7475 -9.7475 0.2381 0.2381 0.4345 0.4345 0.5994 0.5994 7.7955 7.7955 9.6772 9.6772 10.2428 10.2428 11.1068 11.1068 k = 0.5833-0.1443 0.4082 ( 2235 PWs) bands (ev): -26.3468 -26.3468 -11.2127 -11.2127 -10.0633 -10.0633 -9.8227 -9.8227 -9.7536 -9.7536 0.2318 0.2318 0.4570 0.4570 0.6054 0.6054 7.7386 7.7386 9.6027 9.6027 10.3131 10.3131 11.1473 11.1473 k = 0.5764-0.1564 0.4082 ( 2229 PWs) bands (ev): -26.3468 -26.3468 -11.2054 -11.2054 -10.0664 -10.0664 -9.8249 -9.8249 -9.7593 -9.7593 0.2259 0.2259 0.4786 0.4786 0.6115 0.6115 7.6850 7.6850 9.5330 9.5330 10.3825 10.3825 11.1853 11.1853 k = 0.5694-0.1684 0.4082 ( 2237 PWs) bands (ev): -26.3468 -26.3468 -11.1985 -11.1985 -10.0693 -10.0693 -9.8271 -9.8271 -9.7646 -9.7646 0.2203 0.2203 0.4988 0.4988 0.6177 0.6177 7.6349 7.6349 9.4685 9.4685 10.4506 10.4506 11.2206 11.2206 k = 0.5625-0.1804 0.4082 ( 2239 PWs) bands (ev): -26.3468 -26.3468 -11.1920 -11.1920 -10.0721 -10.0721 -9.8292 -9.8292 -9.7694 -9.7694 0.2151 0.2151 0.5174 0.5174 0.6241 0.6241 7.5888 7.5888 9.4093 9.4093 10.5167 10.5167 11.1886 11.1886 k = 0.5556-0.1925 0.4082 ( 2241 PWs) bands (ev): -26.3468 -26.3468 -11.1860 -11.1860 -10.0747 -10.0747 -9.8312 -9.8312 -9.7736 -9.7736 0.2104 0.2104 0.5340 0.5340 0.6305 0.6305 7.5469 7.5469 9.3558 9.3558 10.5802 10.5802 11.1528 11.1528 k = 0.5486-0.2045 0.4082 ( 2238 PWs) bands (ev): -26.3468 -26.3468 -11.1806 -11.1806 -10.0770 -10.0770 -9.8331 -9.8331 -9.7774 -9.7774 0.2063 0.2063 0.5485 0.5485 0.6370 0.6370 7.5093 7.5093 9.3082 9.3082 10.6402 10.6402 11.1210 11.1210 k = 0.5417-0.2165 0.4082 ( 2234 PWs) bands (ev): -26.3468 -26.3468 -11.1758 -11.1758 -10.0791 -10.0791 -9.8348 -9.8348 -9.7806 -9.7806 0.2026 0.2026 0.5608 0.5608 0.6435 0.6435 7.4763 7.4763 9.2666 9.2666 10.6957 10.6957 11.0934 11.0934 k = 0.5347-0.2285 0.4082 ( 2234 PWs) bands (ev): -26.3468 -26.3468 -11.1716 -11.1716 -10.0809 -10.0809 -9.8363 -9.8363 -9.7833 -9.7833 0.1995 0.1995 0.5707 0.5707 0.6497 0.6497 7.4480 7.4480 9.2311 9.2311 10.7458 10.7458 11.0699 11.0699 k = 0.5278-0.2406 0.4082 ( 2234 PWs) bands (ev): -26.3468 -26.3468 -11.1682 -11.1682 -10.0825 -10.0825 -9.8376 -9.8376 -9.7855 -9.7855 0.1970 0.1970 0.5785 0.5785 0.6554 0.6554 7.4247 7.4247 9.2019 9.2019 10.7893 10.7893 11.0507 11.0507 k = 0.5208-0.2526 0.4082 ( 2238 PWs) bands (ev): -26.3468 -26.3468 -11.1654 -11.1654 -10.0837 -10.0837 -9.8387 -9.8387 -9.7871 -9.7871 0.1950 0.1950 0.5843 0.5843 0.6603 0.6603 7.4064 7.4064 9.1791 9.1791 10.8248 10.8248 11.0356 11.0356 k = 0.5139-0.2646 0.4082 ( 2238 PWs) bands (ev): -26.3468 -26.3468 -11.1635 -11.1635 -10.0846 -10.0846 -9.8395 -9.8395 -9.7883 -9.7883 0.1935 0.1935 0.5883 0.5883 0.6640 0.6640 7.3933 7.3933 9.1628 9.1628 10.8512 10.8512 11.0249 11.0249 k = 0.5069-0.2766 0.4082 ( 2242 PWs) bands (ev): -26.3468 -26.3468 -11.1623 -11.1623 -10.0852 -10.0852 -9.8400 -9.8400 -9.7891 -9.7891 0.1927 0.1927 0.5907 0.5907 0.6663 0.6663 7.3853 7.3853 9.1530 9.1530 10.8675 10.8675 11.0184 11.0184 k = 0.5000-0.2887 0.4082 ( 2232 PWs) bands (ev): -26.3468 -26.3468 -11.1619 -11.1619 -10.0853 -10.0853 -9.8401 -9.8401 -9.7893 -9.7893 0.1924 0.1924 0.5914 0.5914 0.6671 0.6671 7.3827 7.3827 9.1497 9.1497 10.8730 10.8730 11.0163 11.0163 Writing output data file KCl.save init_run : 0.19s CPU 0.43s WALL ( 1 calls) electrons : 53.80s CPU 55.51s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.06s WALL ( 1 calls) potinit : 0.01s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 53.80s CPU 55.51s 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 : 0.04s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 334 calls) cegterg : 50.16s CPU 50.93s WALL ( 448 calls) Called by sum_band: Called by *egterg: h_psi : 29.62s CPU 30.40s WALL ( 7593 calls) s_psi : 0.94s CPU 0.92s WALL ( 7593 calls) g_psi : 0.07s CPU 0.06s WALL ( 6811 calls) cdiaghg : 18.71s CPU 19.03s WALL ( 7145 calls) cegterg:over : 1.31s CPU 1.23s WALL ( 6811 calls) cegterg:upda : 0.97s CPU 0.99s WALL ( 6811 calls) cegterg:last : 0.63s CPU 0.55s WALL ( 1298 calls) cdiaghg:chol : 0.90s CPU 0.98s WALL ( 7145 calls) cdiaghg:inve : 0.31s CPU 0.31s WALL ( 7145 calls) cdiaghg:para : 1.24s CPU 1.26s WALL ( 14290 calls) Called by h_psi: h_psi:vloc : 27.57s CPU 28.32s WALL ( 7593 calls) h_psi:vnl : 2.00s CPU 2.05s WALL ( 7593 calls) add_vuspsi : 1.20s CPU 1.15s WALL ( 7593 calls) General routines calbec : 0.78s CPU 0.88s WALL ( 7593 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 25.99s CPU 26.67s WALL ( 367456 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.08s WALL ( 668 calls) Parallel routines fft_scatter : 9.36s CPU 9.53s WALL ( 367479 calls) PWSCF : 1m 0.78s CPU 1m30.62s WALL This run was terminated on: 17: 5:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. 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