Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 9:50 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: ./BaS.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 26 22 6 549 412 66 Max 27 23 7 555 427 69 Sum 955 805 241 19891 15065 2445 bravais-lattice index = 14 lattice parameter (alat) = 8.5352 a.u. unit-cell volume = 439.6725 (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 = 40.0000 Ry charge density cutoff = 193.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.535221 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ba 10.00 137.32700 Ba( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 332 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 2) = ( 0.0100000 -0.0057735 0.0081650), wk = 0.0030120 k( 3) = ( 0.0200000 -0.0115470 0.0163299), wk = 0.0030120 k( 4) = ( 0.0300000 -0.0173205 0.0244949), wk = 0.0030120 k( 5) = ( 0.0400000 -0.0230940 0.0326599), wk = 0.0030120 k( 6) = ( 0.0500000 -0.0288675 0.0408248), wk = 0.0030120 k( 7) = ( 0.0600000 -0.0346410 0.0489898), wk = 0.0030120 k( 8) = ( 0.0700000 -0.0404145 0.0571548), wk = 0.0030120 k( 9) = ( 0.0800000 -0.0461880 0.0653197), wk = 0.0030120 k( 10) = ( 0.0900000 -0.0519615 0.0734847), wk = 0.0030120 k( 11) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0030120 k( 12) = ( 0.1100000 -0.0635085 0.0898146), wk = 0.0030120 k( 13) = ( 0.1200000 -0.0692820 0.0979796), wk = 0.0030120 k( 14) = ( 0.1300000 -0.0750555 0.1061446), wk = 0.0030120 k( 15) = ( 0.1400000 -0.0808290 0.1143095), wk = 0.0030120 k( 16) = ( 0.1500000 -0.0866025 0.1224745), wk = 0.0030120 k( 17) = ( 0.1600000 -0.0923760 0.1306395), wk = 0.0030120 k( 18) = ( 0.1700000 -0.0981495 0.1388044), wk = 0.0030120 k( 19) = ( 0.1800000 -0.1039230 0.1469694), wk = 0.0030120 k( 20) = ( 0.1900000 -0.1096966 0.1551344), wk = 0.0030120 k( 21) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0030120 k( 22) = ( 0.2100000 -0.1212436 0.1714643), wk = 0.0030120 k( 23) = ( 0.2200000 -0.1270171 0.1796292), wk = 0.0030120 k( 24) = ( 0.2300000 -0.1327906 0.1877942), wk = 0.0030120 k( 25) = ( 0.2400000 -0.1385641 0.1959592), wk = 0.0030120 k( 26) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0030120 k( 27) = ( 0.2600000 -0.1501111 0.2122891), wk = 0.0030120 k( 28) = ( 0.2700000 -0.1558846 0.2204541), wk = 0.0030120 k( 29) = ( 0.2800000 -0.1616581 0.2286190), wk = 0.0030120 k( 30) = ( 0.2900000 -0.1674316 0.2367840), wk = 0.0030120 k( 31) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0030120 k( 32) = ( 0.3100000 -0.1789786 0.2531139), wk = 0.0030120 k( 33) = ( 0.3200000 -0.1847521 0.2612789), wk = 0.0030120 k( 34) = ( 0.3300000 -0.1905256 0.2694439), wk = 0.0030120 k( 35) = ( 0.3400000 -0.1962991 0.2776088), wk = 0.0030120 k( 36) = ( 0.3500000 -0.2020726 0.2857738), wk = 0.0030120 k( 37) = ( 0.3600000 -0.2078461 0.2939388), wk = 0.0030120 k( 38) = ( 0.3700000 -0.2136196 0.3021037), wk = 0.0030120 k( 39) = ( 0.3800000 -0.2193931 0.3102687), wk = 0.0030120 k( 40) = ( 0.3900000 -0.2251666 0.3184337), wk = 0.0030120 k( 41) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0030120 k( 42) = ( 0.4100000 -0.2367136 0.3347636), wk = 0.0030120 k( 43) = ( 0.4200000 -0.2424871 0.3429286), wk = 0.0030120 k( 44) = ( 0.4300000 -0.2482606 0.3510935), wk = 0.0030120 k( 45) = ( 0.4400000 -0.2540341 0.3592585), wk = 0.0030120 k( 46) = ( 0.4500000 -0.2598076 0.3674235), wk = 0.0030120 k( 47) = ( 0.4600000 -0.2655811 0.3755884), wk = 0.0030120 k( 48) = ( 0.4700000 -0.2713546 0.3837534), wk = 0.0030120 k( 49) = ( 0.4800000 -0.2771281 0.3919184), wk = 0.0030120 k( 50) = ( 0.4900000 -0.2829016 0.4000833), wk = 0.0030120 k( 51) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030120 k( 52) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030120 k( 53) = ( 0.5000000 -0.2771281 0.4164133), wk = 0.0030120 k( 54) = ( 0.5000000 -0.2655811 0.4245782), wk = 0.0030120 k( 55) = ( 0.5000000 -0.2540341 0.4327432), wk = 0.0030120 k( 56) = ( 0.5000000 -0.2424871 0.4409082), wk = 0.0030120 k( 57) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0030120 k( 58) = ( 0.5000000 -0.2193931 0.4572381), wk = 0.0030120 k( 59) = ( 0.5000000 -0.2078461 0.4654031), wk = 0.0030120 k( 60) = ( 0.5000000 -0.1962991 0.4735680), wk = 0.0030120 k( 61) = ( 0.5000000 -0.1847521 0.4817330), wk = 0.0030120 k( 62) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0030120 k( 63) = ( 0.5000000 -0.1616581 0.4980629), wk = 0.0030120 k( 64) = ( 0.5000000 -0.1501111 0.5062279), wk = 0.0030120 k( 65) = ( 0.5000000 -0.1385641 0.5143928), wk = 0.0030120 k( 66) = ( 0.5000000 -0.1270171 0.5225578), wk = 0.0030120 k( 67) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0030120 k( 68) = ( 0.5000000 -0.1039230 0.5388877), wk = 0.0030120 k( 69) = ( 0.5000000 -0.0923760 0.5470527), wk = 0.0030120 k( 70) = ( 0.5000000 -0.0808290 0.5552177), wk = 0.0030120 k( 71) = ( 0.5000000 -0.0692820 0.5633826), wk = 0.0030120 k( 72) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0030120 k( 73) = ( 0.5000000 -0.0461880 0.5797126), wk = 0.0030120 k( 74) = ( 0.5000000 -0.0346410 0.5878775), wk = 0.0030120 k( 75) = ( 0.5000000 -0.0230940 0.5960425), wk = 0.0030120 k( 76) = ( 0.5000000 -0.0115470 0.6042075), wk = 0.0030120 k( 77) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0030120 k( 78) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0030120 k( 79) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0030120 k( 80) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0030120 k( 81) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0030120 k( 82) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0030120 k( 83) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0030120 k( 84) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0030120 k( 85) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0030120 k( 86) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0030120 k( 87) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0030120 k( 88) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0030120 k( 89) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0030120 k( 90) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0030120 k( 91) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0030120 k( 92) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0030120 k( 93) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0030120 k( 94) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0030120 k( 95) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0030120 k( 96) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030120 k( 97) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030120 k( 98) = ( 0.3679245 0.2124213 0.6008182), wk = 0.0030120 k( 99) = ( 0.3608491 0.2083363 0.5892640), wk = 0.0030120 k( 100) = ( 0.3537736 0.2042513 0.5777098), wk = 0.0030120 k( 101) = ( 0.3466981 0.2001662 0.5661557), wk = 0.0030120 k( 102) = ( 0.3396226 0.1960812 0.5546014), wk = 0.0030120 k( 103) = ( 0.3325472 0.1919962 0.5430473), wk = 0.0030120 k( 104) = ( 0.3254717 0.1879112 0.5314931), wk = 0.0030120 k( 105) = ( 0.3183962 0.1838261 0.5199389), wk = 0.0030120 k( 106) = ( 0.3113207 0.1797411 0.5083847), wk = 0.0030120 k( 107) = ( 0.3042453 0.1756561 0.4968305), wk = 0.0030120 k( 108) = ( 0.2971698 0.1715711 0.4852763), wk = 0.0030120 k( 109) = ( 0.2900943 0.1674860 0.4737221), wk = 0.0030120 k( 110) = ( 0.2830189 0.1634010 0.4621679), wk = 0.0030120 k( 111) = ( 0.2759434 0.1593160 0.4506137), wk = 0.0030120 k( 112) = ( 0.2688679 0.1552310 0.4390595), wk = 0.0030120 k( 113) = ( 0.2617925 0.1511459 0.4275053), wk = 0.0030120 k( 114) = ( 0.2547170 0.1470609 0.4159511), wk = 0.0030120 k( 115) = ( 0.2476415 0.1429759 0.4043969), wk = 0.0030120 k( 116) = ( 0.2405660 0.1388909 0.3928427), wk = 0.0030120 k( 117) = ( 0.2334906 0.1348058 0.3812885), wk = 0.0030120 k( 118) = ( 0.2264151 0.1307208 0.3697343), wk = 0.0030120 k( 119) = ( 0.2193396 0.1266358 0.3581801), wk = 0.0030120 k( 120) = ( 0.2122642 0.1225508 0.3466259), wk = 0.0030120 k( 121) = ( 0.2051887 0.1184657 0.3350717), wk = 0.0030120 k( 122) = ( 0.1981132 0.1143807 0.3235175), wk = 0.0030120 k( 123) = ( 0.1910377 0.1102957 0.3119633), wk = 0.0030120 k( 124) = ( 0.1839623 0.1062107 0.3004091), wk = 0.0030120 k( 125) = ( 0.1768868 0.1021256 0.2888549), wk = 0.0030120 k( 126) = ( 0.1698113 0.0980406 0.2773007), wk = 0.0030120 k( 127) = ( 0.1627358 0.0939556 0.2657465), wk = 0.0030120 k( 128) = ( 0.1556604 0.0898706 0.2541923), wk = 0.0030120 k( 129) = ( 0.1485849 0.0857855 0.2426381), wk = 0.0030120 k( 130) = ( 0.1415094 0.0817005 0.2310839), wk = 0.0030120 k( 131) = ( 0.1344340 0.0776155 0.2195297), wk = 0.0030120 k( 132) = ( 0.1273585 0.0735305 0.2079755), wk = 0.0030120 k( 133) = ( 0.1202830 0.0694454 0.1964213), wk = 0.0030120 k( 134) = ( 0.1132076 0.0653604 0.1848671), wk = 0.0030120 k( 135) = ( 0.1061321 0.0612754 0.1733129), wk = 0.0030120 k( 136) = ( 0.0990566 0.0571904 0.1617588), wk = 0.0030120 k( 137) = ( 0.0919811 0.0531053 0.1502046), wk = 0.0030120 k( 138) = ( 0.0849057 0.0490203 0.1386504), wk = 0.0030120 k( 139) = ( 0.0778302 0.0449353 0.1270962), wk = 0.0030120 k( 140) = ( 0.0707547 0.0408503 0.1155420), wk = 0.0030120 k( 141) = ( 0.0636793 0.0367652 0.1039878), wk = 0.0030120 k( 142) = ( 0.0566038 0.0326802 0.0924336), wk = 0.0030120 k( 143) = ( 0.0495283 0.0285952 0.0808794), wk = 0.0030120 k( 144) = ( 0.0424528 0.0245102 0.0693252), wk = 0.0030120 k( 145) = ( 0.0353774 0.0204251 0.0577710), wk = 0.0030120 k( 146) = ( 0.0283019 0.0163401 0.0462168), wk = 0.0030120 k( 147) = ( 0.0212264 0.0122551 0.0346626), wk = 0.0030120 k( 148) = ( 0.0141509 0.0081700 0.0231084), wk = 0.0030120 k( 149) = ( 0.0070755 0.0040850 0.0115542), wk = 0.0030120 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 152) = ( 0.0116279 0.0067134 0.0047471), wk = 0.0030120 k( 153) = ( 0.0232558 0.0134267 0.0094941), wk = 0.0030120 k( 154) = ( 0.0348837 0.0201401 0.0142412), wk = 0.0030120 k( 155) = ( 0.0465116 0.0268535 0.0189883), wk = 0.0030120 k( 156) = ( 0.0581395 0.0335669 0.0237354), wk = 0.0030120 k( 157) = ( 0.0697674 0.0402803 0.0284824), wk = 0.0030120 k( 158) = ( 0.0813954 0.0469936 0.0332295), wk = 0.0030120 k( 159) = ( 0.0930233 0.0537070 0.0379766), wk = 0.0030120 k( 160) = ( 0.1046512 0.0604204 0.0427237), wk = 0.0030120 k( 161) = ( 0.1162791 0.0671338 0.0474707), wk = 0.0030120 k( 162) = ( 0.1279070 0.0738471 0.0522178), wk = 0.0030120 k( 163) = ( 0.1395349 0.0805605 0.0569649), wk = 0.0030120 k( 164) = ( 0.1511628 0.0872739 0.0617120), wk = 0.0030120 k( 165) = ( 0.1627907 0.0939873 0.0664590), wk = 0.0030120 k( 166) = ( 0.1744186 0.1007006 0.0712061), wk = 0.0030120 k( 167) = ( 0.1860465 0.1074140 0.0759532), wk = 0.0030120 k( 168) = ( 0.1976744 0.1141274 0.0807002), wk = 0.0030120 k( 169) = ( 0.2093023 0.1208408 0.0854473), wk = 0.0030120 k( 170) = ( 0.2209302 0.1275541 0.0901944), wk = 0.0030120 k( 171) = ( 0.2325581 0.1342675 0.0949415), wk = 0.0030120 k( 172) = ( 0.2441860 0.1409809 0.0996885), wk = 0.0030120 k( 173) = ( 0.2558140 0.1476943 0.1044356), wk = 0.0030120 k( 174) = ( 0.2674419 0.1544076 0.1091827), wk = 0.0030120 k( 175) = ( 0.2790698 0.1611210 0.1139298), wk = 0.0030120 k( 176) = ( 0.2906977 0.1678344 0.1186768), wk = 0.0030120 k( 177) = ( 0.3023256 0.1745478 0.1234239), wk = 0.0030120 k( 178) = ( 0.3139535 0.1812611 0.1281710), wk = 0.0030120 k( 179) = ( 0.3255814 0.1879745 0.1329180), wk = 0.0030120 k( 180) = ( 0.3372093 0.1946879 0.1376651), wk = 0.0030120 k( 181) = ( 0.3488372 0.2014013 0.1424122), wk = 0.0030120 k( 182) = ( 0.3604651 0.2081146 0.1471593), wk = 0.0030120 k( 183) = ( 0.3720930 0.2148280 0.1519063), wk = 0.0030120 k( 184) = ( 0.3837209 0.2215414 0.1566534), wk = 0.0030120 k( 185) = ( 0.3953488 0.2282548 0.1614005), wk = 0.0030120 k( 186) = ( 0.4069767 0.2349681 0.1661476), wk = 0.0030120 k( 187) = ( 0.4186047 0.2416815 0.1708946), wk = 0.0030120 k( 188) = ( 0.4302326 0.2483949 0.1756417), wk = 0.0030120 k( 189) = ( 0.4418605 0.2551083 0.1803888), wk = 0.0030120 k( 190) = ( 0.4534884 0.2618216 0.1851359), wk = 0.0030120 k( 191) = ( 0.4651163 0.2685350 0.1898829), wk = 0.0030120 k( 192) = ( 0.4767442 0.2752484 0.1946300), wk = 0.0030120 k( 193) = ( 0.4883721 0.2819618 0.1993771), wk = 0.0030120 k( 194) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030120 k( 195) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030120 k( 196) = ( 0.5040323 0.2770350 0.2107088), wk = 0.0030120 k( 197) = ( 0.5080645 0.2653949 0.2172934), wk = 0.0030120 k( 198) = ( 0.5120968 0.2537548 0.2238781), wk = 0.0030120 k( 199) = ( 0.5161290 0.2421146 0.2304627), wk = 0.0030120 k( 200) = ( 0.5201613 0.2304745 0.2370474), wk = 0.0030120 k( 201) = ( 0.5241936 0.2188344 0.2436320), wk = 0.0030120 k( 202) = ( 0.5282258 0.2071943 0.2502167), wk = 0.0030120 k( 203) = ( 0.5322581 0.1955541 0.2568013), wk = 0.0030120 k( 204) = ( 0.5362903 0.1839140 0.2633860), wk = 0.0030120 k( 205) = ( 0.5403226 0.1722739 0.2699706), wk = 0.0030120 k( 206) = ( 0.5443548 0.1606337 0.2765553), wk = 0.0030120 k( 207) = ( 0.5483871 0.1489936 0.2831399), wk = 0.0030120 k( 208) = ( 0.5524193 0.1373535 0.2897246), wk = 0.0030120 k( 209) = ( 0.5564516 0.1257134 0.2963092), wk = 0.0030120 k( 210) = ( 0.5604839 0.1140732 0.3028939), wk = 0.0030120 k( 211) = ( 0.5645161 0.1024331 0.3094785), wk = 0.0030120 k( 212) = ( 0.5685484 0.0907930 0.3160632), wk = 0.0030120 k( 213) = ( 0.5725807 0.0791529 0.3226478), wk = 0.0030120 k( 214) = ( 0.5766129 0.0675127 0.3292325), wk = 0.0030120 k( 215) = ( 0.5806452 0.0558726 0.3358171), wk = 0.0030120 k( 216) = ( 0.5846774 0.0442325 0.3424018), wk = 0.0030120 k( 217) = ( 0.5887097 0.0325924 0.3489864), wk = 0.0030120 k( 218) = ( 0.5927419 0.0209522 0.3555711), wk = 0.0030120 k( 219) = ( 0.5967742 0.0093121 0.3621557), wk = 0.0030120 k( 220) = ( 0.6008064 -0.0023280 0.3687404), wk = 0.0030120 k( 221) = ( 0.6048387 -0.0139682 0.3753250), wk = 0.0030120 k( 222) = ( 0.6088710 -0.0256083 0.3819097), wk = 0.0030120 k( 223) = ( 0.6129032 -0.0372484 0.3884943), wk = 0.0030120 k( 224) = ( 0.6169355 -0.0488885 0.3950790), wk = 0.0030120 k( 225) = ( 0.6209677 -0.0605287 0.4016636), wk = 0.0030120 k( 226) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030120 k( 227) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030120 k( 228) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0030120 k( 229) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0030120 k( 230) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0030120 k( 231) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0030120 k( 232) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0030120 k( 233) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0030120 k( 234) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0030120 k( 235) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0030120 k( 236) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0030120 k( 237) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0030120 k( 238) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0030120 k( 239) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0030120 k( 240) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0030120 k( 241) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0030120 k( 242) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0030120 k( 243) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0030120 k( 244) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0030120 k( 245) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0030120 k( 246) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0030120 k( 247) = ( 0.5000000 0.0082479 0.6007082), wk = 0.0030120 k( 248) = ( 0.5000000 0.0164957 0.5890440), wk = 0.0030120 k( 249) = ( 0.5000000 0.0247436 0.5773797), wk = 0.0030120 k( 250) = ( 0.5000000 0.0329914 0.5657155), wk = 0.0030120 k( 251) = ( 0.5000000 0.0412393 0.5540512), wk = 0.0030120 k( 252) = ( 0.5000000 0.0494872 0.5423870), wk = 0.0030120 k( 253) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0030120 k( 254) = ( 0.5000000 0.0659829 0.5190585), wk = 0.0030120 k( 255) = ( 0.5000000 0.0742307 0.5073943), wk = 0.0030120 k( 256) = ( 0.5000000 0.0824786 0.4957301), wk = 0.0030120 k( 257) = ( 0.5000000 0.0907265 0.4840658), wk = 0.0030120 k( 258) = ( 0.5000000 0.0989743 0.4724016), wk = 0.0030120 k( 259) = ( 0.5000000 0.1072222 0.4607374), wk = 0.0030120 k( 260) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0030120 k( 261) = ( 0.5000000 0.1237179 0.4374089), wk = 0.0030120 k( 262) = ( 0.5000000 0.1319658 0.4257447), wk = 0.0030120 k( 263) = ( 0.5000000 0.1402136 0.4140804), wk = 0.0030120 k( 264) = ( 0.5000000 0.1484615 0.4024162), wk = 0.0030120 k( 265) = ( 0.5000000 0.1567094 0.3907519), wk = 0.0030120 k( 266) = ( 0.5000000 0.1649572 0.3790877), wk = 0.0030120 k( 267) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0030120 k( 268) = ( 0.5000000 0.1814529 0.3557592), wk = 0.0030120 k( 269) = ( 0.5000000 0.1897008 0.3440950), wk = 0.0030120 k( 270) = ( 0.5000000 0.1979487 0.3324308), wk = 0.0030120 k( 271) = ( 0.5000000 0.2061965 0.3207665), wk = 0.0030120 k( 272) = ( 0.5000000 0.2144444 0.3091023), wk = 0.0030120 k( 273) = ( 0.5000000 0.2226922 0.2974380), wk = 0.0030120 k( 274) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0030120 k( 275) = ( 0.5000000 0.2391880 0.2741096), wk = 0.0030120 k( 276) = ( 0.5000000 0.2474358 0.2624453), wk = 0.0030120 k( 277) = ( 0.5000000 0.2556837 0.2507811), wk = 0.0030120 k( 278) = ( 0.5000000 0.2639316 0.2391169), wk = 0.0030120 k( 279) = ( 0.5000000 0.2721794 0.2274526), wk = 0.0030120 k( 280) = ( 0.5000000 0.2804273 0.2157884), wk = 0.0030120 k( 281) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030120 k( 282) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030120 k( 283) = ( 0.4959677 0.2863471 0.2172935), wk = 0.0030120 k( 284) = ( 0.4919355 0.2840191 0.2304627), wk = 0.0030120 k( 285) = ( 0.4879032 0.2816911 0.2436320), wk = 0.0030120 k( 286) = ( 0.4838710 0.2793630 0.2568013), wk = 0.0030120 k( 287) = ( 0.4798387 0.2770350 0.2699706), wk = 0.0030120 k( 288) = ( 0.4758064 0.2747070 0.2831399), wk = 0.0030120 k( 289) = ( 0.4717742 0.2723790 0.2963092), wk = 0.0030120 k( 290) = ( 0.4677419 0.2700509 0.3094785), wk = 0.0030120 k( 291) = ( 0.4637097 0.2677229 0.3226478), wk = 0.0030120 k( 292) = ( 0.4596774 0.2653949 0.3358171), wk = 0.0030120 k( 293) = ( 0.4556452 0.2630669 0.3489864), wk = 0.0030120 k( 294) = ( 0.4516129 0.2607388 0.3621557), wk = 0.0030120 k( 295) = ( 0.4475807 0.2584108 0.3753250), wk = 0.0030120 k( 296) = ( 0.4435484 0.2560828 0.3884943), wk = 0.0030120 k( 297) = ( 0.4395161 0.2537548 0.4016636), wk = 0.0030120 k( 298) = ( 0.4354839 0.2514267 0.4148329), wk = 0.0030120 k( 299) = ( 0.4314516 0.2490987 0.4280022), wk = 0.0030120 k( 300) = ( 0.4274193 0.2467707 0.4411715), wk = 0.0030120 k( 301) = ( 0.4233871 0.2444427 0.4543408), wk = 0.0030120 k( 302) = ( 0.4193548 0.2421146 0.4675101), wk = 0.0030120 k( 303) = ( 0.4153226 0.2397866 0.4806794), wk = 0.0030120 k( 304) = ( 0.4112903 0.2374586 0.4938487), wk = 0.0030120 k( 305) = ( 0.4072581 0.2351306 0.5070180), wk = 0.0030120 k( 306) = ( 0.4032258 0.2328025 0.5201873), wk = 0.0030120 k( 307) = ( 0.3991936 0.2304745 0.5333566), wk = 0.0030120 k( 308) = ( 0.3951613 0.2281465 0.5465259), wk = 0.0030120 k( 309) = ( 0.3911290 0.2258185 0.5596952), wk = 0.0030120 k( 310) = ( 0.3870968 0.2234904 0.5728645), wk = 0.0030120 k( 311) = ( 0.3830645 0.2211624 0.5860338), wk = 0.0030120 k( 312) = ( 0.3790323 0.2188344 0.5992031), wk = 0.0030120 k( 313) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030120 k( 314) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030120 k( 315) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0030120 k( 316) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0030120 k( 317) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0030120 k( 318) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0030120 k( 319) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0030120 k( 320) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0030120 k( 321) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0030120 k( 322) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0030120 k( 323) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0030120 k( 324) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0030120 k( 325) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0030120 k( 326) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0030120 k( 327) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0030120 k( 328) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0030120 k( 329) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0030120 k( 330) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0030120 k( 331) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0030120 k( 332) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030120 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 2) = ( 0.0100000 -0.0000000 0.0100000), wk = 0.0030120 k( 3) = ( 0.0200000 -0.0000000 0.0200000), wk = 0.0030120 k( 4) = ( 0.0300000 -0.0000000 0.0300000), wk = 0.0030120 k( 5) = ( 0.0400000 -0.0000000 0.0400000), wk = 0.0030120 k( 6) = ( 0.0500000 -0.0000000 0.0500000), wk = 0.0030120 k( 7) = ( 0.0600000 -0.0000000 0.0600000), wk = 0.0030120 k( 8) = ( 0.0700000 -0.0000000 0.0700000), wk = 0.0030120 k( 9) = ( 0.0800000 -0.0000000 0.0800000), wk = 0.0030120 k( 10) = ( 0.0900000 -0.0000000 0.0900000), wk = 0.0030120 k( 11) = ( 0.1000000 -0.0000000 0.1000000), wk = 0.0030120 k( 12) = ( 0.1100000 0.0000000 0.1100000), wk = 0.0030120 k( 13) = ( 0.1200000 -0.0000000 0.1200000), wk = 0.0030120 k( 14) = ( 0.1300000 -0.0000000 0.1300000), wk = 0.0030120 k( 15) = ( 0.1400000 -0.0000000 0.1400000), wk = 0.0030120 k( 16) = ( 0.1500000 -0.0000000 0.1500000), wk = 0.0030120 k( 17) = ( 0.1600000 -0.0000000 0.1600000), wk = 0.0030120 k( 18) = ( 0.1700000 -0.0000000 0.1700000), wk = 0.0030120 k( 19) = ( 0.1800000 -0.0000000 0.1800000), wk = 0.0030120 k( 20) = ( 0.1900000 -0.0000000 0.1900000), wk = 0.0030120 k( 21) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0030120 k( 22) = ( 0.2100000 0.0000000 0.2100000), wk = 0.0030120 k( 23) = ( 0.2200000 0.0000000 0.2200000), wk = 0.0030120 k( 24) = ( 0.2300000 -0.0000000 0.2300000), wk = 0.0030120 k( 25) = ( 0.2400000 -0.0000000 0.2400000), wk = 0.0030120 k( 26) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0030120 k( 27) = ( 0.2600000 -0.0000000 0.2600000), wk = 0.0030120 k( 28) = ( 0.2700000 -0.0000000 0.2700000), wk = 0.0030120 k( 29) = ( 0.2800000 -0.0000000 0.2800000), wk = 0.0030120 k( 30) = ( 0.2900000 -0.0000000 0.2900000), wk = 0.0030120 k( 31) = ( 0.3000000 -0.0000000 0.3000000), wk = 0.0030120 k( 32) = ( 0.3100000 -0.0000000 0.3100000), wk = 0.0030120 k( 33) = ( 0.3200000 -0.0000000 0.3200000), wk = 0.0030120 k( 34) = ( 0.3300000 -0.0000000 0.3300000), wk = 0.0030120 k( 35) = ( 0.3400000 -0.0000000 0.3400000), wk = 0.0030120 k( 36) = ( 0.3500000 -0.0000000 0.3500000), wk = 0.0030120 k( 37) = ( 0.3600000 -0.0000000 0.3600000), wk = 0.0030120 k( 38) = ( 0.3700000 -0.0000000 0.3700000), wk = 0.0030120 k( 39) = ( 0.3800000 -0.0000000 0.3800000), wk = 0.0030120 k( 40) = ( 0.3900000 -0.0000000 0.3900000), wk = 0.0030120 k( 41) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0030120 k( 42) = ( 0.4100000 -0.0000000 0.4100000), wk = 0.0030120 k( 43) = ( 0.4200000 0.0000000 0.4200000), wk = 0.0030120 k( 44) = ( 0.4300000 -0.0000000 0.4300000), wk = 0.0030120 k( 45) = ( 0.4400000 0.0000000 0.4400000), wk = 0.0030120 k( 46) = ( 0.4500000 0.0000000 0.4500000), wk = 0.0030120 k( 47) = ( 0.4600000 -0.0000000 0.4600000), wk = 0.0030120 k( 48) = ( 0.4700000 0.0000000 0.4700000), wk = 0.0030120 k( 49) = ( 0.4800000 -0.0000000 0.4800000), wk = 0.0030120 k( 50) = ( 0.4900000 -0.0000000 0.4900000), wk = 0.0030120 k( 51) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030120 k( 52) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030120 k( 53) = ( 0.5000000 0.0100000 0.5100000), wk = 0.0030120 k( 54) = ( 0.5000000 0.0200000 0.5200000), wk = 0.0030120 k( 55) = ( 0.5000000 0.0300000 0.5300000), wk = 0.0030120 k( 56) = ( 0.5000000 0.0400000 0.5400000), wk = 0.0030120 k( 57) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0030120 k( 58) = ( 0.5000000 0.0600000 0.5600000), wk = 0.0030120 k( 59) = ( 0.5000000 0.0700000 0.5700000), wk = 0.0030120 k( 60) = ( 0.5000000 0.0800000 0.5800000), wk = 0.0030120 k( 61) = ( 0.5000000 0.0900000 0.5900000), wk = 0.0030120 k( 62) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0030120 k( 63) = ( 0.5000000 0.1100000 0.6100000), wk = 0.0030120 k( 64) = ( 0.5000000 0.1200000 0.6200000), wk = 0.0030120 k( 65) = ( 0.5000000 0.1300000 0.6300000), wk = 0.0030120 k( 66) = ( 0.5000000 0.1400000 0.6400000), wk = 0.0030120 k( 67) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0030120 k( 68) = ( 0.5000000 0.1600000 0.6600000), wk = 0.0030120 k( 69) = ( 0.5000000 0.1700000 0.6700000), wk = 0.0030120 k( 70) = ( 0.5000000 0.1800000 0.6800000), wk = 0.0030120 k( 71) = ( 0.5000000 0.1900000 0.6900000), wk = 0.0030120 k( 72) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0030120 k( 73) = ( 0.5000000 0.2100000 0.7100000), wk = 0.0030120 k( 74) = ( 0.5000000 0.2200000 0.7200000), wk = 0.0030120 k( 75) = ( 0.5000000 0.2300000 0.7300000), wk = 0.0030120 k( 76) = ( 0.5000000 0.2400000 0.7400000), wk = 0.0030120 k( 77) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030120 k( 78) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030120 k( 79) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0030120 k( 80) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0030120 k( 81) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0030120 k( 82) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0030120 k( 83) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0030120 k( 84) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0030120 k( 85) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0030120 k( 86) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0030120 k( 87) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0030120 k( 88) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0030120 k( 89) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0030120 k( 90) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0030120 k( 91) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0030120 k( 92) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0030120 k( 93) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0030120 k( 94) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0030120 k( 95) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0030120 k( 96) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030120 k( 97) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030120 k( 98) = ( 0.3679245 0.3679245 0.7358491), wk = 0.0030120 k( 99) = ( 0.3608491 0.3608491 0.7216981), wk = 0.0030120 k( 100) = ( 0.3537736 0.3537736 0.7075472), wk = 0.0030120 k( 101) = ( 0.3466981 0.3466981 0.6933962), wk = 0.0030120 k( 102) = ( 0.3396226 0.3396226 0.6792453), wk = 0.0030120 k( 103) = ( 0.3325472 0.3325472 0.6650943), wk = 0.0030120 k( 104) = ( 0.3254717 0.3254717 0.6509434), wk = 0.0030120 k( 105) = ( 0.3183962 0.3183962 0.6367924), wk = 0.0030120 k( 106) = ( 0.3113207 0.3113207 0.6226415), wk = 0.0030120 k( 107) = ( 0.3042453 0.3042453 0.6084906), wk = 0.0030120 k( 108) = ( 0.2971698 0.2971698 0.5943396), wk = 0.0030120 k( 109) = ( 0.2900943 0.2900943 0.5801887), wk = 0.0030120 k( 110) = ( 0.2830189 0.2830189 0.5660377), wk = 0.0030120 k( 111) = ( 0.2759434 0.2759434 0.5518868), wk = 0.0030120 k( 112) = ( 0.2688679 0.2688679 0.5377359), wk = 0.0030120 k( 113) = ( 0.2617925 0.2617925 0.5235849), wk = 0.0030120 k( 114) = ( 0.2547170 0.2547170 0.5094340), wk = 0.0030120 k( 115) = ( 0.2476415 0.2476415 0.4952830), wk = 0.0030120 k( 116) = ( 0.2405660 0.2405660 0.4811321), wk = 0.0030120 k( 117) = ( 0.2334906 0.2334906 0.4669811), wk = 0.0030120 k( 118) = ( 0.2264151 0.2264151 0.4528302), wk = 0.0030120 k( 119) = ( 0.2193396 0.2193396 0.4386792), wk = 0.0030120 k( 120) = ( 0.2122642 0.2122642 0.4245283), wk = 0.0030120 k( 121) = ( 0.2051887 0.2051887 0.4103774), wk = 0.0030120 k( 122) = ( 0.1981132 0.1981132 0.3962264), wk = 0.0030120 k( 123) = ( 0.1910377 0.1910377 0.3820755), wk = 0.0030120 k( 124) = ( 0.1839623 0.1839623 0.3679245), wk = 0.0030120 k( 125) = ( 0.1768868 0.1768868 0.3537736), wk = 0.0030120 k( 126) = ( 0.1698113 0.1698113 0.3396226), wk = 0.0030120 k( 127) = ( 0.1627358 0.1627358 0.3254717), wk = 0.0030120 k( 128) = ( 0.1556604 0.1556604 0.3113207), wk = 0.0030120 k( 129) = ( 0.1485849 0.1485849 0.2971698), wk = 0.0030120 k( 130) = ( 0.1415094 0.1415094 0.2830189), wk = 0.0030120 k( 131) = ( 0.1344340 0.1344340 0.2688679), wk = 0.0030120 k( 132) = ( 0.1273585 0.1273585 0.2547170), wk = 0.0030120 k( 133) = ( 0.1202830 0.1202830 0.2405660), wk = 0.0030120 k( 134) = ( 0.1132076 0.1132076 0.2264151), wk = 0.0030120 k( 135) = ( 0.1061321 0.1061321 0.2122642), wk = 0.0030120 k( 136) = ( 0.0990566 0.0990566 0.1981132), wk = 0.0030120 k( 137) = ( 0.0919811 0.0919811 0.1839623), wk = 0.0030120 k( 138) = ( 0.0849057 0.0849057 0.1698113), wk = 0.0030120 k( 139) = ( 0.0778302 0.0778302 0.1556604), wk = 0.0030120 k( 140) = ( 0.0707547 0.0707547 0.1415094), wk = 0.0030120 k( 141) = ( 0.0636793 0.0636793 0.1273585), wk = 0.0030120 k( 142) = ( 0.0566038 0.0566038 0.1132076), wk = 0.0030120 k( 143) = ( 0.0495283 0.0495283 0.0990566), wk = 0.0030120 k( 144) = ( 0.0424528 0.0424528 0.0849057), wk = 0.0030120 k( 145) = ( 0.0353774 0.0353774 0.0707547), wk = 0.0030120 k( 146) = ( 0.0283019 0.0283019 0.0566038), wk = 0.0030120 k( 147) = ( 0.0212264 0.0212264 0.0424528), wk = 0.0030120 k( 148) = ( 0.0141509 0.0141509 0.0283019), wk = 0.0030120 k( 149) = ( 0.0070755 0.0070755 0.0141509), wk = 0.0030120 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 152) = ( 0.0116279 0.0116279 0.0116279), wk = 0.0030120 k( 153) = ( 0.0232558 0.0232558 0.0232558), wk = 0.0030120 k( 154) = ( 0.0348837 0.0348837 0.0348837), wk = 0.0030120 k( 155) = ( 0.0465116 0.0465116 0.0465116), wk = 0.0030120 k( 156) = ( 0.0581395 0.0581395 0.0581395), wk = 0.0030120 k( 157) = ( 0.0697674 0.0697674 0.0697674), wk = 0.0030120 k( 158) = ( 0.0813954 0.0813954 0.0813954), wk = 0.0030120 k( 159) = ( 0.0930233 0.0930233 0.0930233), wk = 0.0030120 k( 160) = ( 0.1046512 0.1046512 0.1046512), wk = 0.0030120 k( 161) = ( 0.1162791 0.1162791 0.1162791), wk = 0.0030120 k( 162) = ( 0.1279070 0.1279070 0.1279070), wk = 0.0030120 k( 163) = ( 0.1395349 0.1395349 0.1395349), wk = 0.0030120 k( 164) = ( 0.1511628 0.1511628 0.1511628), wk = 0.0030120 k( 165) = ( 0.1627907 0.1627907 0.1627907), wk = 0.0030120 k( 166) = ( 0.1744186 0.1744186 0.1744186), wk = 0.0030120 k( 167) = ( 0.1860465 0.1860465 0.1860465), wk = 0.0030120 k( 168) = ( 0.1976744 0.1976744 0.1976744), wk = 0.0030120 k( 169) = ( 0.2093023 0.2093023 0.2093023), wk = 0.0030120 k( 170) = ( 0.2209302 0.2209302 0.2209302), wk = 0.0030120 k( 171) = ( 0.2325581 0.2325581 0.2325581), wk = 0.0030120 k( 172) = ( 0.2441860 0.2441860 0.2441860), wk = 0.0030120 k( 173) = ( 0.2558140 0.2558140 0.2558140), wk = 0.0030120 k( 174) = ( 0.2674419 0.2674419 0.2674419), wk = 0.0030120 k( 175) = ( 0.2790698 0.2790698 0.2790698), wk = 0.0030120 k( 176) = ( 0.2906977 0.2906977 0.2906977), wk = 0.0030120 k( 177) = ( 0.3023256 0.3023256 0.3023256), wk = 0.0030120 k( 178) = ( 0.3139535 0.3139535 0.3139535), wk = 0.0030120 k( 179) = ( 0.3255814 0.3255814 0.3255814), wk = 0.0030120 k( 180) = ( 0.3372093 0.3372093 0.3372093), wk = 0.0030120 k( 181) = ( 0.3488372 0.3488372 0.3488372), wk = 0.0030120 k( 182) = ( 0.3604651 0.3604651 0.3604651), wk = 0.0030120 k( 183) = ( 0.3720930 0.3720930 0.3720930), wk = 0.0030120 k( 184) = ( 0.3837209 0.3837209 0.3837209), wk = 0.0030120 k( 185) = ( 0.3953488 0.3953488 0.3953488), wk = 0.0030120 k( 186) = ( 0.4069767 0.4069767 0.4069767), wk = 0.0030120 k( 187) = ( 0.4186047 0.4186047 0.4186046), wk = 0.0030120 k( 188) = ( 0.4302326 0.4302326 0.4302326), wk = 0.0030120 k( 189) = ( 0.4418605 0.4418605 0.4418605), wk = 0.0030120 k( 190) = ( 0.4534884 0.4534884 0.4534884), wk = 0.0030120 k( 191) = ( 0.4651163 0.4651163 0.4651163), wk = 0.0030120 k( 192) = ( 0.4767442 0.4767442 0.4767442), wk = 0.0030120 k( 193) = ( 0.4883721 0.4883721 0.4883721), wk = 0.0030120 k( 194) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030120 k( 195) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030120 k( 196) = ( 0.5040323 0.4919355 0.5040323), wk = 0.0030120 k( 197) = ( 0.5080645 0.4838710 0.5080645), wk = 0.0030120 k( 198) = ( 0.5120968 0.4758064 0.5120968), wk = 0.0030120 k( 199) = ( 0.5161290 0.4677419 0.5161290), wk = 0.0030120 k( 200) = ( 0.5201613 0.4596774 0.5201613), wk = 0.0030120 k( 201) = ( 0.5241936 0.4516129 0.5241936), wk = 0.0030120 k( 202) = ( 0.5282258 0.4435484 0.5282258), wk = 0.0030120 k( 203) = ( 0.5322581 0.4354839 0.5322581), wk = 0.0030120 k( 204) = ( 0.5362903 0.4274193 0.5362903), wk = 0.0030120 k( 205) = ( 0.5403226 0.4193548 0.5403226), wk = 0.0030120 k( 206) = ( 0.5443548 0.4112903 0.5443548), wk = 0.0030120 k( 207) = ( 0.5483871 0.4032258 0.5483871), wk = 0.0030120 k( 208) = ( 0.5524193 0.3951613 0.5524193), wk = 0.0030120 k( 209) = ( 0.5564516 0.3870968 0.5564516), wk = 0.0030120 k( 210) = ( 0.5604839 0.3790323 0.5604839), wk = 0.0030120 k( 211) = ( 0.5645161 0.3709677 0.5645161), wk = 0.0030120 k( 212) = ( 0.5685484 0.3629032 0.5685484), wk = 0.0030120 k( 213) = ( 0.5725807 0.3548387 0.5725806), wk = 0.0030120 k( 214) = ( 0.5766129 0.3467742 0.5766129), wk = 0.0030120 k( 215) = ( 0.5806452 0.3387097 0.5806452), wk = 0.0030120 k( 216) = ( 0.5846774 0.3306452 0.5846774), wk = 0.0030120 k( 217) = ( 0.5887097 0.3225807 0.5887097), wk = 0.0030120 k( 218) = ( 0.5927419 0.3145161 0.5927419), wk = 0.0030120 k( 219) = ( 0.5967742 0.3064516 0.5967742), wk = 0.0030120 k( 220) = ( 0.6008064 0.2983871 0.6008064), wk = 0.0030120 k( 221) = ( 0.6048387 0.2903226 0.6048387), wk = 0.0030120 k( 222) = ( 0.6088710 0.2822581 0.6088710), wk = 0.0030120 k( 223) = ( 0.6129032 0.2741935 0.6129032), wk = 0.0030120 k( 224) = ( 0.6169355 0.2661290 0.6169355), wk = 0.0030120 k( 225) = ( 0.6209677 0.2580645 0.6209677), wk = 0.0030120 k( 226) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030120 k( 227) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030120 k( 228) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0030120 k( 229) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0030120 k( 230) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0030120 k( 231) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0030120 k( 232) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0030120 k( 233) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0030120 k( 234) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0030120 k( 235) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0030120 k( 236) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0030120 k( 237) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0030120 k( 238) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0030120 k( 239) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0030120 k( 240) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0030120 k( 241) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0030120 k( 242) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0030120 k( 243) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0030120 k( 244) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0030120 k( 245) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030120 k( 246) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030120 k( 247) = ( 0.5000000 0.2571429 0.7428571), wk = 0.0030120 k( 248) = ( 0.5000000 0.2642857 0.7357143), wk = 0.0030120 k( 249) = ( 0.5000000 0.2714286 0.7285714), wk = 0.0030120 k( 250) = ( 0.5000000 0.2785714 0.7214286), wk = 0.0030120 k( 251) = ( 0.5000000 0.2857143 0.7142857), wk = 0.0030120 k( 252) = ( 0.5000000 0.2928571 0.7071429), wk = 0.0030120 k( 253) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0030120 k( 254) = ( 0.5000000 0.3071429 0.6928571), wk = 0.0030120 k( 255) = ( 0.5000000 0.3142857 0.6857143), wk = 0.0030120 k( 256) = ( 0.5000000 0.3214286 0.6785714), wk = 0.0030120 k( 257) = ( 0.5000000 0.3285714 0.6714286), wk = 0.0030120 k( 258) = ( 0.5000000 0.3357143 0.6642857), wk = 0.0030120 k( 259) = ( 0.5000000 0.3428571 0.6571429), wk = 0.0030120 k( 260) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0030120 k( 261) = ( 0.5000000 0.3571429 0.6428571), wk = 0.0030120 k( 262) = ( 0.5000000 0.3642857 0.6357143), wk = 0.0030120 k( 263) = ( 0.5000000 0.3714286 0.6285714), wk = 0.0030120 k( 264) = ( 0.5000000 0.3785714 0.6214286), wk = 0.0030120 k( 265) = ( 0.5000000 0.3857143 0.6142857), wk = 0.0030120 k( 266) = ( 0.5000000 0.3928571 0.6071429), wk = 0.0030120 k( 267) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0030120 k( 268) = ( 0.5000000 0.4071429 0.5928571), wk = 0.0030120 k( 269) = ( 0.5000000 0.4142857 0.5857143), wk = 0.0030120 k( 270) = ( 0.5000000 0.4214286 0.5785714), wk = 0.0030120 k( 271) = ( 0.5000000 0.4285714 0.5714286), wk = 0.0030120 k( 272) = ( 0.5000000 0.4357143 0.5642857), wk = 0.0030120 k( 273) = ( 0.5000000 0.4428571 0.5571429), wk = 0.0030120 k( 274) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0030120 k( 275) = ( 0.5000000 0.4571429 0.5428571), wk = 0.0030120 k( 276) = ( 0.5000000 0.4642857 0.5357143), wk = 0.0030120 k( 277) = ( 0.5000000 0.4714286 0.5285714), wk = 0.0030120 k( 278) = ( 0.5000000 0.4785714 0.5214286), wk = 0.0030120 k( 279) = ( 0.5000000 0.4857143 0.5142857), wk = 0.0030120 k( 280) = ( 0.5000000 0.4928571 0.5071429), wk = 0.0030120 k( 281) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030120 k( 282) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030120 k( 283) = ( 0.4959677 0.4959677 0.5080645), wk = 0.0030120 k( 284) = ( 0.4919355 0.4919355 0.5161290), wk = 0.0030120 k( 285) = ( 0.4879032 0.4879032 0.5241936), wk = 0.0030120 k( 286) = ( 0.4838710 0.4838710 0.5322581), wk = 0.0030120 k( 287) = ( 0.4798387 0.4798387 0.5403226), wk = 0.0030120 k( 288) = ( 0.4758064 0.4758064 0.5483871), wk = 0.0030120 k( 289) = ( 0.4717742 0.4717742 0.5564516), wk = 0.0030120 k( 290) = ( 0.4677419 0.4677419 0.5645161), wk = 0.0030120 k( 291) = ( 0.4637097 0.4637097 0.5725807), wk = 0.0030120 k( 292) = ( 0.4596774 0.4596774 0.5806452), wk = 0.0030120 k( 293) = ( 0.4556452 0.4556452 0.5887097), wk = 0.0030120 k( 294) = ( 0.4516129 0.4516129 0.5967742), wk = 0.0030120 k( 295) = ( 0.4475807 0.4475807 0.6048387), wk = 0.0030120 k( 296) = ( 0.4435484 0.4435484 0.6129032), wk = 0.0030120 k( 297) = ( 0.4395161 0.4395161 0.6209677), wk = 0.0030120 k( 298) = ( 0.4354839 0.4354839 0.6290323), wk = 0.0030120 k( 299) = ( 0.4314516 0.4314516 0.6370968), wk = 0.0030120 k( 300) = ( 0.4274193 0.4274193 0.6451613), wk = 0.0030120 k( 301) = ( 0.4233871 0.4233871 0.6532258), wk = 0.0030120 k( 302) = ( 0.4193548 0.4193548 0.6612903), wk = 0.0030120 k( 303) = ( 0.4153226 0.4153226 0.6693548), wk = 0.0030120 k( 304) = ( 0.4112903 0.4112903 0.6774193), wk = 0.0030120 k( 305) = ( 0.4072581 0.4072581 0.6854839), wk = 0.0030120 k( 306) = ( 0.4032258 0.4032258 0.6935484), wk = 0.0030120 k( 307) = ( 0.3991936 0.3991936 0.7016129), wk = 0.0030120 k( 308) = ( 0.3951613 0.3951613 0.7096774), wk = 0.0030120 k( 309) = ( 0.3911290 0.3911290 0.7177419), wk = 0.0030120 k( 310) = ( 0.3870968 0.3870968 0.7258064), wk = 0.0030120 k( 311) = ( 0.3830645 0.3830645 0.7338710), wk = 0.0030120 k( 312) = ( 0.3790323 0.3790323 0.7419355), wk = 0.0030120 k( 313) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030120 k( 314) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030120 k( 315) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0030120 k( 316) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0030120 k( 317) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0030120 k( 318) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0030120 k( 319) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0030120 k( 320) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0030120 k( 321) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0030120 k( 322) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0030120 k( 323) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0030120 k( 324) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0030120 k( 325) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0030120 k( 326) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0030120 k( 327) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0030120 k( 328) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0030120 k( 329) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0030120 k( 330) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0030120 k( 331) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0030120 k( 332) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030120 Dense grid: 19891 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 15065 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 112, 24) NL pseudopotentials 0.06 Mb ( 56, 69) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 555) G-vector shells 0.00 Mb ( 196) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 112, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 69, 2, 24) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./BaS.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.5 secs Computing kpt #: 2 total cpu time spent up to now is 3.6 secs Computing kpt #: 3 total cpu time spent up to now is 3.7 secs Computing kpt #: 4 total cpu time spent up to now is 3.8 secs Computing kpt #: 5 total cpu time spent up to now is 4.0 secs Computing kpt #: 6 total cpu time spent up to now is 4.1 secs Computing kpt #: 7 total cpu time spent up to now is 4.2 secs Computing kpt #: 8 total cpu time spent up to now is 4.3 secs Computing kpt #: 9 total cpu time spent up to now is 4.4 secs Computing kpt #: 10 total cpu time spent up to now is 4.5 secs Computing kpt #: 11 total cpu time spent up to now is 4.6 secs Computing kpt #: 12 total cpu time spent up to now is 4.8 secs Computing kpt #: 13 total cpu time spent up to now is 4.9 secs Computing kpt #: 14 total cpu time spent up to now is 5.0 secs Computing kpt #: 15 total cpu time spent up to now is 5.1 secs Computing kpt #: 16 total cpu time spent up to now is 5.2 secs Computing kpt #: 17 total cpu time spent up to now is 5.3 secs Computing kpt #: 18 total cpu time spent up to now is 5.5 secs Computing kpt #: 19 total cpu time spent up to now is 5.6 secs Computing kpt #: 20 total cpu time spent up to now is 5.7 secs Computing kpt #: 21 total cpu time spent up to now is 5.8 secs Computing kpt #: 22 total cpu time spent up to now is 5.9 secs Computing kpt #: 23 total cpu time spent up to now is 6.1 secs Computing kpt #: 24 total cpu time spent up to now is 6.2 secs Computing kpt #: 25 total cpu time spent up to now is 6.3 secs Computing kpt #: 26 total cpu time spent up to now is 6.4 secs Computing kpt #: 27 total cpu time spent up to now is 6.5 secs Computing kpt #: 28 total cpu time spent up to now is 6.6 secs Computing kpt #: 29 total cpu time spent up to now is 6.8 secs Computing kpt #: 30 total cpu time spent up to now is 6.9 secs Computing kpt #: 31 total cpu time spent up to now is 7.0 secs Computing kpt #: 32 total cpu time spent up to now is 7.1 secs Computing kpt #: 33 total cpu time spent up to now is 7.2 secs Computing kpt #: 34 total cpu time spent up to now is 7.4 secs Computing kpt #: 35 total cpu time spent up to now is 7.5 secs Computing kpt #: 36 total cpu time spent up to now is 7.6 secs Computing kpt #: 37 total cpu time spent up to now is 7.7 secs Computing kpt #: 38 total cpu time spent up to now is 7.9 secs Computing kpt #: 39 total cpu time spent up to now is 8.0 secs Computing kpt #: 40 total cpu time spent up to now is 8.2 secs Computing kpt #: 41 total cpu time spent up to now is 8.3 secs Computing kpt #: 42 total cpu time spent up to now is 8.5 secs Computing kpt #: 43 total cpu time spent up to now is 8.7 secs Computing kpt #: 44 total cpu time spent up to now is 8.8 secs Computing kpt #: 45 total cpu time spent up to now is 9.0 secs Computing kpt #: 46 total cpu time spent up to now is 9.2 secs Computing kpt #: 47 total cpu time spent up to now is 9.4 secs Computing kpt #: 48 total cpu time spent up to now is 9.6 secs Computing kpt #: 49 total cpu time spent up to now is 9.7 secs Computing kpt #: 50 total cpu time spent up to now is 9.9 secs Computing kpt #: 51 total cpu time spent up to now is 10.0 secs Computing kpt #: 52 total cpu time spent up to now is 10.2 secs Computing kpt #: 53 total cpu time spent up to now is 10.4 secs Computing kpt #: 54 total cpu time spent up to now is 10.6 secs Computing kpt #: 55 total cpu time spent up to now is 10.7 secs Computing kpt #: 56 total cpu time spent up to now is 10.9 secs Computing kpt #: 57 total cpu time spent up to now is 11.0 secs Computing kpt #: 58 total cpu time spent up to now is 11.2 secs Computing kpt #: 59 total cpu time spent up to now is 11.3 secs Computing kpt #: 60 total cpu time spent up to now is 11.4 secs Computing kpt #: 61 total cpu time spent up to now is 11.6 secs Computing kpt #: 62 total cpu time spent up to now is 11.7 secs Computing kpt #: 63 total cpu time spent up to now is 11.8 secs Computing kpt #: 64 total cpu time spent up to now is 11.9 secs Computing kpt #: 65 total cpu time spent up to now is 12.0 secs Computing kpt #: 66 total cpu time spent up to now is 12.1 secs Computing kpt #: 67 total cpu time spent up to now is 12.2 secs Computing kpt #: 68 total cpu time spent up to now is 12.3 secs Computing kpt #: 69 total cpu time spent up to now is 12.4 secs Computing kpt #: 70 total cpu time spent up to now is 12.5 secs Computing kpt #: 71 total cpu time spent up to now is 12.7 secs Computing kpt #: 72 total cpu time spent up to now is 12.8 secs Computing kpt #: 73 total cpu time spent up to now is 12.9 secs Computing kpt #: 74 total cpu time spent up to now is 13.0 secs Computing kpt #: 75 total cpu time spent up to now is 13.1 secs Computing kpt #: 76 total cpu time spent up to now is 13.2 secs Computing kpt #: 77 total cpu time spent up to now is 13.3 secs Computing kpt #: 78 total cpu time spent up to now is 13.4 secs Computing kpt #: 79 total cpu time spent up to now is 13.5 secs Computing kpt #: 80 total cpu time spent up to now is 13.6 secs Computing kpt #: 81 total cpu time spent up to now is 13.7 secs Computing kpt #: 82 total cpu time spent up to now is 13.9 secs Computing kpt #: 83 total cpu time spent up to now is 14.0 secs Computing kpt #: 84 total cpu time spent up to now is 14.1 secs Computing kpt #: 85 total cpu time spent up to now is 14.2 secs Computing kpt #: 86 total cpu time spent up to now is 14.3 secs Computing kpt #: 87 total cpu time spent up to now is 14.4 secs Computing kpt #: 88 total cpu time spent up to now is 14.5 secs Computing kpt #: 89 total cpu time spent up to now is 14.6 secs Computing kpt #: 90 total cpu time spent up to now is 14.8 secs Computing kpt #: 91 total cpu time spent up to now is 14.9 secs Computing kpt #: 92 total cpu time spent up to now is 15.0 secs Computing kpt #: 93 total cpu time spent up to now is 15.1 secs Computing kpt #: 94 total cpu time spent up to now is 15.3 secs Computing kpt #: 95 total cpu time spent up to now is 15.4 secs Computing kpt #: 96 total cpu time spent up to now is 15.5 secs Computing kpt #: 97 total cpu time spent up to now is 15.6 secs Computing kpt #: 98 total cpu time spent up to now is 15.7 secs Computing kpt #: 99 total cpu time spent up to now is 15.9 secs Computing kpt #: 100 total cpu time spent up to now is 16.0 secs Computing kpt #: 101 total cpu time spent up to now is 16.1 secs Computing kpt #: 102 total cpu time spent up to now is 16.2 secs Computing kpt #: 103 total cpu time spent up to now is 16.3 secs Computing kpt #: 104 total cpu time spent up to now is 16.5 secs Computing kpt #: 105 total cpu time spent up to now is 16.6 secs Computing kpt #: 106 total cpu time spent up to now is 16.7 secs Computing kpt #: 107 total cpu time spent up to now is 16.8 secs Computing kpt #: 108 total cpu time spent up to now is 16.9 secs Computing kpt #: 109 total cpu time spent up to now is 17.1 secs Computing kpt #: 110 total cpu time spent up to now is 17.2 secs Computing kpt #: 111 total cpu time spent up to now is 17.3 secs Computing kpt #: 112 total cpu time spent up to now is 17.4 secs Computing kpt #: 113 total cpu time spent up to now is 17.5 secs Computing kpt #: 114 total cpu time spent up to now is 17.7 secs Computing kpt #: 115 total cpu time spent up to now is 17.8 secs Computing kpt #: 116 total cpu time spent up to now is 17.9 secs Computing kpt #: 117 total cpu time spent up to now is 18.0 secs Computing kpt #: 118 total cpu time spent up to now is 18.1 secs Computing kpt #: 119 total cpu time spent up to now is 18.2 secs Computing kpt #: 120 total cpu time spent up to now is 18.3 secs Computing kpt #: 121 total cpu time spent up to now is 18.5 secs Computing kpt #: 122 total cpu time spent up to now is 18.6 secs Computing kpt #: 123 total cpu time spent up to now is 18.7 secs Computing kpt #: 124 total cpu time spent up to now is 18.8 secs Computing kpt #: 125 total cpu time spent up to now is 18.9 secs Computing kpt #: 126 total cpu time spent up to now is 19.0 secs Computing kpt #: 127 total cpu time spent up to now is 19.1 secs Computing kpt #: 128 total cpu time spent up to now is 19.3 secs Computing kpt #: 129 total cpu time spent up to now is 19.4 secs Computing kpt #: 130 total cpu time spent up to now is 19.5 secs Computing kpt #: 131 total cpu time spent up to now is 19.6 secs Computing kpt #: 132 total cpu time spent up to now is 19.7 secs Computing kpt #: 133 total cpu time spent up to now is 19.8 secs Computing kpt #: 134 total cpu time spent up to now is 19.9 secs Computing kpt #: 135 total cpu time spent up to now is 20.1 secs Computing kpt #: 136 total cpu time spent up to now is 20.2 secs Computing kpt #: 137 total cpu time spent up to now is 20.3 secs Computing kpt #: 138 total cpu time spent up to now is 20.4 secs Computing kpt #: 139 total cpu time spent up to now is 20.5 secs Computing kpt #: 140 total cpu time spent up to now is 20.6 secs Computing kpt #: 141 total cpu time spent up to now is 20.8 secs Computing kpt #: 142 total cpu time spent up to now is 20.9 secs Computing kpt #: 143 total cpu time spent up to now is 21.0 secs Computing kpt #: 144 total cpu time spent up to now is 21.1 secs Computing kpt #: 145 total cpu time spent up to now is 21.2 secs Computing kpt #: 146 total cpu time spent up to now is 21.3 secs Computing kpt #: 147 total cpu time spent up to now is 21.5 secs Computing kpt #: 148 total cpu time spent up to now is 21.6 secs Computing kpt #: 149 total cpu time spent up to now is 21.7 secs Computing kpt #: 150 total cpu time spent up to now is 21.8 secs Computing kpt #: 151 total cpu time spent up to now is 21.9 secs Computing kpt #: 152 total cpu time spent up to now is 22.0 secs Computing kpt #: 153 total cpu time spent up to now is 22.1 secs Computing kpt #: 154 total cpu time spent up to now is 22.3 secs Computing kpt #: 155 total cpu time spent up to now is 22.4 secs Computing kpt #: 156 total cpu time spent up to now is 22.5 secs Computing kpt #: 157 total cpu time spent up to now is 22.6 secs Computing kpt #: 158 total cpu time spent up to now is 22.7 secs Computing kpt #: 159 total cpu time spent up to now is 22.8 secs Computing kpt #: 160 total cpu time spent up to now is 23.0 secs Computing kpt #: 161 total cpu time spent up to now is 23.1 secs Computing kpt #: 162 total cpu time spent up to now is 23.2 secs Computing kpt #: 163 total cpu time spent up to now is 23.3 secs Computing kpt #: 164 total cpu time spent up to now is 23.4 secs Computing kpt #: 165 total cpu time spent up to now is 23.5 secs Computing kpt #: 166 total cpu time spent up to now is 23.7 secs Computing kpt #: 167 total cpu time spent up to now is 23.8 secs Computing kpt #: 168 total cpu time spent up to now is 23.9 secs Computing kpt #: 169 total cpu time spent up to now is 24.0 secs Computing kpt #: 170 total cpu time spent up to now is 24.1 secs Computing kpt #: 171 total cpu time spent up to now is 24.2 secs Computing kpt #: 172 total cpu time spent up to now is 24.3 secs Computing kpt #: 173 total cpu time spent up to now is 24.4 secs Computing kpt #: 174 total cpu time spent up to now is 24.6 secs Computing kpt #: 175 total cpu time spent up to now is 24.7 secs Computing kpt #: 176 total cpu time spent up to now is 24.8 secs Computing kpt #: 177 total cpu time spent up to now is 24.9 secs Computing kpt #: 178 total cpu time spent up to now is 25.0 secs Computing kpt #: 179 total cpu time spent up to now is 25.1 secs Computing kpt #: 180 total cpu time spent up to now is 25.2 secs Computing kpt #: 181 total cpu time spent up to now is 25.4 secs Computing kpt #: 182 total cpu time spent up to now is 25.5 secs Computing kpt #: 183 total cpu time spent up to now is 25.6 secs Computing kpt #: 184 total cpu time spent up to now is 25.7 secs Computing kpt #: 185 total cpu time spent up to now is 25.8 secs Computing kpt #: 186 total cpu time spent up to now is 25.9 secs Computing kpt #: 187 total cpu time spent up to now is 26.0 secs Computing kpt #: 188 total cpu time spent up to now is 26.2 secs Computing kpt #: 189 total cpu time spent up to now is 26.3 secs Computing kpt #: 190 total cpu time spent up to now is 26.4 secs Computing kpt #: 191 total cpu time spent up to now is 26.5 secs Computing kpt #: 192 total cpu time spent up to now is 26.6 secs Computing kpt #: 193 total cpu time spent up to now is 26.7 secs Computing kpt #: 194 total cpu time spent up to now is 26.8 secs Computing kpt #: 195 total cpu time spent up to now is 27.0 secs Computing kpt #: 196 total cpu time spent up to now is 27.1 secs Computing kpt #: 197 total cpu time spent up to now is 27.2 secs Computing kpt #: 198 total cpu time spent up to now is 27.3 secs Computing kpt #: 199 total cpu time spent up to now is 27.4 secs Computing kpt #: 200 total cpu time spent up to now is 27.5 secs Computing kpt #: 201 total cpu time spent up to now is 27.6 secs Computing kpt #: 202 total cpu time spent up to now is 27.7 secs Computing kpt #: 203 total cpu time spent up to now is 27.9 secs Computing kpt #: 204 total cpu time spent up to now is 28.0 secs Computing kpt #: 205 total cpu time spent up to now is 28.1 secs Computing kpt #: 206 total cpu time spent up to now is 28.2 secs Computing kpt #: 207 total cpu time spent up to now is 28.3 secs Computing kpt #: 208 total cpu time spent up to now is 28.4 secs Computing kpt #: 209 total cpu time spent up to now is 28.5 secs Computing kpt #: 210 total cpu time spent up to now is 28.7 secs Computing kpt #: 211 total cpu time spent up to now is 28.8 secs Computing kpt #: 212 total cpu time spent up to now is 28.9 secs Computing kpt #: 213 total cpu time spent up to now is 29.0 secs Computing kpt #: 214 total cpu time spent up to now is 29.1 secs Computing kpt #: 215 total cpu time spent up to now is 29.2 secs Computing kpt #: 216 total cpu time spent up to now is 29.3 secs Computing kpt #: 217 total cpu time spent up to now is 29.5 secs Computing kpt #: 218 total cpu time spent up to now is 29.6 secs Computing kpt #: 219 total cpu time spent up to now is 29.7 secs Computing kpt #: 220 total cpu time spent up to now is 29.8 secs Computing kpt #: 221 total cpu time spent up to now is 29.9 secs Computing kpt #: 222 total cpu time spent up to now is 30.1 secs Computing kpt #: 223 total cpu time spent up to now is 30.2 secs Computing kpt #: 224 total cpu time spent up to now is 30.3 secs Computing kpt #: 225 total cpu time spent up to now is 30.4 secs Computing kpt #: 226 total cpu time spent up to now is 30.5 secs Computing kpt #: 227 total cpu time spent up to now is 30.7 secs Computing kpt #: 228 total cpu time spent up to now is 30.8 secs Computing kpt #: 229 total cpu time spent up to now is 30.9 secs Computing kpt #: 230 total cpu time spent up to now is 31.0 secs Computing kpt #: 231 total cpu time spent up to now is 31.2 secs Computing kpt #: 232 total cpu time spent up to now is 31.3 secs Computing kpt #: 233 total cpu time spent up to now is 31.4 secs Computing kpt #: 234 total cpu time spent up to now is 31.5 secs Computing kpt #: 235 total cpu time spent up to now is 31.6 secs Computing kpt #: 236 total cpu time spent up to now is 31.7 secs Computing kpt #: 237 total cpu time spent up to now is 31.9 secs Computing kpt #: 238 total cpu time spent up to now is 32.0 secs Computing kpt #: 239 total cpu time spent up to now is 32.1 secs Computing kpt #: 240 total cpu time spent up to now is 32.2 secs Computing kpt #: 241 total cpu time spent up to now is 32.3 secs Computing kpt #: 242 total cpu time spent up to now is 32.4 secs Computing kpt #: 243 total cpu time spent up to now is 32.5 secs Computing kpt #: 244 total cpu time spent up to now is 32.6 secs Computing kpt #: 245 total cpu time spent up to now is 32.7 secs Computing kpt #: 246 total cpu time spent up to now is 32.8 secs Computing kpt #: 247 total cpu time spent up to now is 32.9 secs Computing kpt #: 248 total cpu time spent up to now is 33.0 secs Computing kpt #: 249 total cpu time spent up to now is 33.2 secs Computing kpt #: 250 total cpu time spent up to now is 33.3 secs Computing kpt #: 251 total cpu time spent up to now is 33.4 secs Computing kpt #: 252 total cpu time spent up to now is 33.5 secs Computing kpt #: 253 total cpu time spent up to now is 33.6 secs Computing kpt #: 254 total cpu time spent up to now is 33.7 secs Computing kpt #: 255 total cpu time spent up to now is 33.9 secs Computing kpt #: 256 total cpu time spent up to now is 34.0 secs Computing kpt #: 257 total cpu time spent up to now is 34.1 secs Computing kpt #: 258 total cpu time spent up to now is 34.3 secs Computing kpt #: 259 total cpu time spent up to now is 34.4 secs Computing kpt #: 260 total cpu time spent up to now is 34.5 secs Computing kpt #: 261 total cpu time spent up to now is 34.6 secs Computing kpt #: 262 total cpu time spent up to now is 34.7 secs Computing kpt #: 263 total cpu time spent up to now is 34.9 secs Computing kpt #: 264 total cpu time spent up to now is 35.0 secs Computing kpt #: 265 total cpu time spent up to now is 35.1 secs Computing kpt #: 266 total cpu time spent up to now is 35.2 secs Computing kpt #: 267 total cpu time spent up to now is 35.3 secs Computing kpt #: 268 total cpu time spent up to now is 35.4 secs Computing kpt #: 269 total cpu time spent up to now is 35.5 secs Computing kpt #: 270 total cpu time spent up to now is 35.7 secs Computing kpt #: 271 total cpu time spent up to now is 35.8 secs Computing kpt #: 272 total cpu time spent up to now is 35.9 secs Computing kpt #: 273 total cpu time spent up to now is 36.0 secs Computing kpt #: 274 total cpu time spent up to now is 36.1 secs Computing kpt #: 275 total cpu time spent up to now is 36.2 secs Computing kpt #: 276 total cpu time spent up to now is 36.3 secs Computing kpt #: 277 total cpu time spent up to now is 36.4 secs Computing kpt #: 278 total cpu time spent up to now is 36.6 secs Computing kpt #: 279 total cpu time spent up to now is 36.7 secs Computing kpt #: 280 total cpu time spent up to now is 36.8 secs Computing kpt #: 281 total cpu time spent up to now is 36.9 secs Computing kpt #: 282 total cpu time spent up to now is 37.0 secs Computing kpt #: 283 total cpu time spent up to now is 37.1 secs Computing kpt #: 284 total cpu time spent up to now is 37.2 secs Computing kpt #: 285 total cpu time spent up to now is 37.4 secs Computing kpt #: 286 total cpu time spent up to now is 37.5 secs Computing kpt #: 287 total cpu time spent up to now is 37.6 secs Computing kpt #: 288 total cpu time spent up to now is 37.7 secs Computing kpt #: 289 total cpu time spent up to now is 37.8 secs Computing kpt #: 290 total cpu time spent up to now is 37.9 secs Computing kpt #: 291 total cpu time spent up to now is 38.0 secs Computing kpt #: 292 total cpu time spent up to now is 38.2 secs Computing kpt #: 293 total cpu time spent up to now is 38.3 secs Computing kpt #: 294 total cpu time spent up to now is 38.4 secs Computing kpt #: 295 total cpu time spent up to now is 38.5 secs Computing kpt #: 296 total cpu time spent up to now is 38.6 secs Computing kpt #: 297 total cpu time spent up to now is 38.7 secs Computing kpt #: 298 total cpu time spent up to now is 38.9 secs Computing kpt #: 299 total cpu time spent up to now is 39.0 secs Computing kpt #: 300 total cpu time spent up to now is 39.1 secs Computing kpt #: 301 total cpu time spent up to now is 39.2 secs Computing kpt #: 302 total cpu time spent up to now is 39.9 secs Computing kpt #: 303 total cpu time spent up to now is 40.0 secs Computing kpt #: 304 total cpu time spent up to now is 40.1 secs Computing kpt #: 305 total cpu time spent up to now is 40.2 secs Computing kpt #: 306 total cpu time spent up to now is 40.4 secs Computing kpt #: 307 total cpu time spent up to now is 40.5 secs Computing kpt #: 308 total cpu time spent up to now is 40.6 secs Computing kpt #: 309 total cpu time spent up to now is 40.7 secs Computing kpt #: 310 total cpu time spent up to now is 40.8 secs Computing kpt #: 311 total cpu time spent up to now is 41.0 secs Computing kpt #: 312 total cpu time spent up to now is 41.1 secs Computing kpt #: 313 total cpu time spent up to now is 41.2 secs Computing kpt #: 314 total cpu time spent up to now is 41.3 secs Computing kpt #: 315 total cpu time spent up to now is 41.4 secs Computing kpt #: 316 total cpu time spent up to now is 41.6 secs Computing kpt #: 317 total cpu time spent up to now is 41.7 secs Computing kpt #: 318 total cpu time spent up to now is 41.8 secs Computing kpt #: 319 total cpu time spent up to now is 41.9 secs Computing kpt #: 320 total cpu time spent up to now is 42.0 secs Computing kpt #: 321 total cpu time spent up to now is 42.2 secs Computing kpt #: 322 total cpu time spent up to now is 42.3 secs Computing kpt #: 323 total cpu time spent up to now is 42.4 secs Computing kpt #: 324 total cpu time spent up to now is 42.5 secs Computing kpt #: 325 total cpu time spent up to now is 42.7 secs Computing kpt #: 326 total cpu time spent up to now is 42.8 secs Computing kpt #: 327 total cpu time spent up to now is 43.0 secs Computing kpt #: 328 total cpu time spent up to now is 43.1 secs Computing kpt #: 329 total cpu time spent up to now is 43.3 secs Computing kpt #: 330 total cpu time spent up to now is 43.5 secs Computing kpt #: 331 total cpu time spent up to now is 43.6 secs Computing kpt #: 332 total cpu time spent up to now is 43.8 secs ethr = 6.25E-08, avg # of iterations = 18.1 total cpu time spent up to now is 43.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1893 PWs) bands (ev): -20.1320 -20.1320 -6.6396 -6.6396 -4.5836 -4.5836 -4.5836 -4.5836 -4.4636 -4.4636 5.7701 5.7701 5.9116 5.9116 5.9116 5.9116 9.4960 9.4960 9.7469 9.7469 9.7469 9.7469 9.8135 9.8135 k = 0.0100-0.0058 0.0082 ( 1897 PWs) bands (ev): -20.1319 -20.1319 -6.6401 -6.6401 -4.5983 -4.5983 -4.5838 -4.5838 -4.4483 -4.4483 5.7676 5.7676 5.9067 5.9067 5.9110 5.9110 9.5013 9.5013 9.7460 9.7460 9.7505 9.7505 9.8151 9.8151 k = 0.0200-0.0115 0.0163 ( 1889 PWs) bands (ev): -20.1318 -20.1318 -6.6414 -6.6414 -4.6303 -4.6303 -4.5845 -4.5845 -4.4143 -4.4143 5.7593 5.7593 5.8930 5.8930 5.9093 5.9093 9.5169 9.5169 9.7418 9.7418 9.7613 9.7613 9.8212 9.8212 k = 0.0300-0.0173 0.0245 ( 1885 PWs) bands (ev): -20.1315 -20.1315 -6.6436 -6.6436 -4.6677 -4.6677 -4.5856 -4.5856 -4.3735 -4.3735 5.7435 5.7435 5.8732 5.8732 5.9065 5.9065 9.5417 9.5417 9.7319 9.7319 9.7792 9.7792 9.8345 9.8345 k = 0.0400-0.0231 0.0327 ( 1877 PWs) bands (ev): -20.1311 -20.1311 -6.6467 -6.6467 -4.7065 -4.7065 -4.5871 -4.5871 -4.3302 -4.3302 5.7169 5.7169 5.8517 5.8517 5.9026 5.9026 9.5741 9.5741 9.7150 9.7150 9.8042 9.8042 9.8562 9.8562 k = 0.0500-0.0289 0.0408 ( 1881 PWs) bands (ev): -20.1305 -20.1305 -6.6506 -6.6506 -4.7452 -4.7452 -4.5890 -4.5890 -4.2858 -4.2858 5.6772 5.6772 5.8324 5.8324 5.8978 5.8978 9.6124 9.6124 9.6917 9.6917 9.8362 9.8362 9.8862 9.8862 k = 0.0600-0.0346 0.0490 ( 1881 PWs) bands (ev): -20.1299 -20.1299 -6.6553 -6.6553 -4.7832 -4.7832 -4.5914 -4.5914 -4.2412 -4.2412 5.6251 5.6251 5.8164 5.8164 5.8921 5.8921 9.6548 9.6548 9.6627 9.6627 9.8750 9.8750 9.9237 9.9237 k = 0.0700-0.0404 0.0572 ( 1881 PWs) bands (ev): -20.1292 -20.1292 -6.6608 -6.6608 -4.8201 -4.8201 -4.5941 -4.5941 -4.1967 -4.1967 5.5632 5.5632 5.8029 5.8029 5.8857 5.8857 9.6287 9.6287 9.6996 9.6996 9.9205 9.9205 9.9685 9.9685 k = 0.0800-0.0462 0.0653 ( 1880 PWs) bands (ev): -20.1283 -20.1283 -6.6670 -6.6670 -4.8557 -4.8557 -4.5973 -4.5973 -4.1528 -4.1528 5.4944 5.4944 5.7908 5.7908 5.8786 5.8786 9.5904 9.5904 9.7456 9.7456 9.9725 9.9725 10.0200 10.0200 k = 0.0900-0.0520 0.0735 ( 1880 PWs) bands (ev): -20.1274 -20.1274 -6.6738 -6.6738 -4.8900 -4.8900 -4.6008 -4.6008 -4.1097 -4.1097 5.4211 5.4211 5.7794 5.7794 5.8710 5.8710 9.5483 9.5483 9.7921 9.7921 10.0307 10.0307 10.0779 10.0779 k = 0.1000-0.0577 0.0816 ( 1884 PWs) bands (ev): -20.1263 -20.1263 -6.6811 -6.6811 -4.9228 -4.9228 -4.6047 -4.6047 -4.0678 -4.0678 5.3453 5.3453 5.7683 5.7683 5.8630 5.8630 9.5030 9.5030 9.8386 9.8386 10.0949 10.0949 10.1421 10.1421 k = 0.1100-0.0635 0.0898 ( 1884 PWs) bands (ev): -20.1252 -20.1252 -6.6890 -6.6890 -4.9540 -4.9540 -4.6090 -4.6090 -4.0274 -4.0274 5.2686 5.2686 5.7574 5.7574 5.8547 5.8547 9.4549 9.4549 9.8849 9.8849 10.1648 10.1648 10.2121 10.2121 k = 0.1200-0.0693 0.0980 ( 1884 PWs) bands (ev): -20.1240 -20.1240 -6.6973 -6.6973 -4.9836 -4.9836 -4.6135 -4.6135 -3.9886 -3.9886 5.1923 5.1923 5.7466 5.7466 5.8464 5.8464 9.4045 9.4045 9.9312 9.9312 10.2402 10.2402 10.2878 10.2878 k = 0.1300-0.0751 0.1061 ( 1884 PWs) bands (ev): -20.1226 -20.1226 -6.7059 -6.7059 -5.0115 -5.0115 -4.6184 -4.6184 -3.9519 -3.9519 5.1177 5.1177 5.7360 5.7360 5.8380 5.8380 9.3522 9.3522 9.9775 9.9775 10.3209 10.3209 10.3688 10.3688 k = 0.1400-0.0808 0.1143 ( 1876 PWs) bands (ev): -20.1212 -20.1212 -6.7149 -6.7149 -5.0377 -5.0377 -4.6236 -4.6236 -3.9175 -3.9175 5.0456 5.0456 5.7256 5.7256 5.8298 5.8298 9.2985 9.2985 10.0240 10.0240 10.4066 10.4066 10.4548 10.4548 k = 0.1500-0.0866 0.1225 ( 1876 PWs) bands (ev): -20.1198 -20.1198 -6.7240 -6.7240 -5.0623 -5.0623 -4.6291 -4.6291 -3.8856 -3.8856 4.9771 4.9771 5.7154 5.7154 5.8217 5.8217 9.2436 9.2436 10.0710 10.0710 10.4969 10.4969 10.5454 10.5454 k = 0.1600-0.0924 0.1306 ( 1876 PWs) bands (ev): -20.1183 -20.1183 -6.7332 -6.7332 -5.0851 -5.0851 -4.6348 -4.6348 -3.8565 -3.8565 4.9127 4.9127 5.7056 5.7056 5.8140 5.8140 9.1879 9.1879 10.1187 10.1187 10.5918 10.5918 10.6403 10.6403 k = 0.1700-0.0981 0.1388 ( 1876 PWs) bands (ev): -20.1167 -20.1167 -6.7425 -6.7425 -5.1063 -5.1063 -4.6407 -4.6407 -3.8303 -3.8303 4.8533 4.8533 5.6962 5.6962 5.8068 5.8068 9.1318 9.1318 10.1672 10.1672 10.6908 10.6908 10.7388 10.7388 k = 0.1800-0.1039 0.1470 ( 1884 PWs) bands (ev): -20.1150 -20.1150 -6.7518 -6.7518 -5.1257 -5.1257 -4.6468 -4.6468 -3.8074 -3.8074 4.7992 4.7992 5.6872 5.6872 5.8000 5.8000 9.0755 9.0755 10.2168 10.2168 10.7938 10.7938 10.8392 10.8392 k = 0.1900-0.1097 0.1551 ( 1884 PWs) bands (ev): -20.1133 -20.1133 -6.7609 -6.7609 -5.1434 -5.1434 -4.6531 -4.6531 -3.7879 -3.7879 4.7509 4.7509 5.6788 5.6788 5.7937 5.7937 9.0192 9.0192 10.2675 10.2675 10.9003 10.9003 10.9355 10.9355 k = 0.2000-0.1155 0.1633 ( 1880 PWs) bands (ev): -20.1116 -20.1116 -6.7699 -6.7699 -5.1594 -5.1594 -4.6596 -4.6596 -3.7719 -3.7719 4.7089 4.7089 5.6710 5.6710 5.7881 5.7881 8.9633 8.9633 10.3194 10.3194 11.0052 11.0052 11.0102 11.0102 k = 0.2100-0.1212 0.1715 ( 1888 PWs) bands (ev): -20.1098 -20.1098 -6.7786 -6.7786 -5.1737 -5.1737 -4.6662 -4.6662 -3.7596 -3.7596 4.6733 4.6733 5.6639 5.6639 5.7831 5.7831 8.9079 8.9079 10.3727 10.3727 11.0475 11.0475 11.1230 11.1230 k = 0.2200-0.1270 0.1796 ( 1884 PWs) bands (ev): -20.1080 -20.1080 -6.7870 -6.7870 -5.1862 -5.1862 -4.6729 -4.6729 -3.7511 -3.7511 4.6444 4.6444 5.6574 5.6574 5.7789 5.7789 8.8532 8.8532 10.4273 10.4273 11.0833 11.0833 11.2383 11.2383 k = 0.2300-0.1328 0.1878 ( 1884 PWs) bands (ev): -20.1062 -20.1062 -6.7951 -6.7951 -5.1971 -5.1971 -4.6797 -4.6797 -3.7465 -3.7465 4.6222 4.6222 5.6516 5.6516 5.7753 5.7753 8.7994 8.7994 10.4833 10.4833 11.1180 11.1180 11.3559 11.3559 k = 0.2400-0.1386 0.1960 ( 1876 PWs) bands (ev): -20.1044 -20.1044 -6.8028 -6.8028 -5.2063 -5.2063 -4.6865 -4.6865 -3.7457 -3.7457 4.6070 4.6070 5.6465 5.6465 5.7724 5.7724 8.7466 8.7466 10.5408 10.5408 11.1527 11.1527 11.4752 11.4752 k = 0.2500-0.1443 0.2041 ( 1876 PWs) bands (ev): -20.1026 -20.1026 -6.8101 -6.8101 -5.2138 -5.2138 -4.6933 -4.6933 -3.7488 -3.7488 4.5985 4.5985 5.6421 5.6421 5.7703 5.7703 8.6950 8.6950 10.5996 10.5996 11.1878 11.1878 11.5959 11.5959 k = 0.2600-0.1501 0.2123 ( 1876 PWs) bands (ev): -20.1007 -20.1007 -6.8169 -6.8169 -5.2197 -5.2197 -4.7001 -4.7001 -3.7556 -3.7556 4.5968 4.5968 5.6385 5.6385 5.7689 5.7689 8.6447 8.6447 10.6597 10.6597 11.2232 11.2232 11.7174 11.7174 k = 0.2700-0.1559 0.2205 ( 1880 PWs) bands (ev): -20.0989 -20.0989 -6.8232 -6.8232 -5.2238 -5.2238 -4.7069 -4.7069 -3.7662 -3.7662 4.6016 4.6016 5.6356 5.6356 5.7681 5.7681 8.5958 8.5958 10.7212 10.7212 11.2590 11.2590 11.8392 11.8392 k = 0.2800-0.1617 0.2286 ( 1888 PWs) bands (ev): -20.0971 -20.0971 -6.8291 -6.8291 -5.2264 -5.2264 -4.7136 -4.7136 -3.7803 -3.7803 4.6127 4.6127 5.6334 5.6334 5.7681 5.7681 8.5484 8.5484 10.7839 10.7839 11.2950 11.2950 11.9606 11.9606 k = 0.2900-0.1674 0.2368 ( 1884 PWs) bands (ev): -20.0953 -20.0953 -6.8344 -6.8344 -5.2272 -5.2272 -4.7203 -4.7203 -3.7979 -3.7979 4.6298 4.6298 5.6318 5.6318 5.7686 5.7686 8.5027 8.5027 10.8477 10.8477 11.3311 11.3311 12.0811 12.0811 k = 0.3000-0.1732 0.2449 ( 1884 PWs) bands (ev): -20.0936 -20.0936 -6.8393 -6.8393 -5.2264 -5.2264 -4.7268 -4.7268 -3.8186 -3.8186 4.6526 4.6526 5.6309 5.6309 5.7697 5.7697 8.4586 8.4586 10.9126 10.9126 11.3672 11.3672 12.1999 12.1999 k = 0.3100-0.1790 0.2531 ( 1876 PWs) bands (ev): -20.0919 -20.0919 -6.8436 -6.8436 -5.2240 -5.2240 -4.7332 -4.7332 -3.8424 -3.8424 4.6806 4.6806 5.6307 5.6307 5.7714 5.7714 8.4164 8.4164 10.9783 10.9783 11.4032 11.4032 12.3163 12.3163 k = 0.3200-0.1848 0.2613 ( 1876 PWs) bands (ev): -20.0902 -20.0902 -6.8475 -6.8475 -5.2199 -5.2199 -4.7394 -4.7394 -3.8688 -3.8688 4.7133 4.7133 5.6310 5.6310 5.7735 5.7735 8.3759 8.3759 11.0448 11.0448 11.4389 11.4389 12.4294 12.4294 k = 0.3300-0.1905 0.2694 ( 1876 PWs) bands (ev): -20.0886 -20.0886 -6.8509 -6.8509 -5.2143 -5.2143 -4.7454 -4.7454 -3.8977 -3.8977 4.7502 4.7502 5.6319 5.6319 5.7761 5.7761 8.3374 8.3374 11.1118 11.1118 11.4741 11.4741 12.5383 12.5383 k = 0.3400-0.1963 0.2776 ( 1876 PWs) bands (ev): -20.0870 -20.0870 -6.8539 -6.8539 -5.2071 -5.2071 -4.7512 -4.7512 -3.9288 -3.9288 4.7907 4.7907 5.6332 5.6332 5.7790 5.7790 8.3008 8.3008 11.1791 11.1791 11.5087 11.5087 12.6423 12.6423 k = 0.3500-0.2021 0.2858 ( 1872 PWs) bands (ev): -20.0856 -20.0856 -6.8564 -6.8564 -5.1984 -5.1984 -4.7568 -4.7568 -3.9617 -3.9617 4.8342 4.8342 5.6350 5.6350 5.7822 5.7822 8.2662 8.2662 11.2465 11.2465 11.5425 11.5425 12.7404 12.7404 k = 0.3600-0.2078 0.2939 ( 1880 PWs) bands (ev): -20.0841 -20.0841 -6.8586 -6.8586 -5.1882 -5.1882 -4.7622 -4.7622 -3.9960 -3.9960 4.8799 4.8799 5.6373 5.6373 5.7856 5.7856 8.2337 8.2337 11.3135 11.3135 11.5753 11.5753 12.8319 12.8319 k = 0.3700-0.2136 0.3021 ( 1872 PWs) bands (ev): -20.0828 -20.0828 -6.8603 -6.8603 -5.1767 -5.1767 -4.7672 -4.7672 -4.0315 -4.0315 4.9271 4.9271 5.6399 5.6399 5.7892 5.7892 8.2032 8.2032 11.3799 11.3799 11.6070 11.6070 12.9161 12.9161 k = 0.3800-0.2194 0.3103 ( 1868 PWs) bands (ev): -20.0815 -20.0815 -6.8618 -6.8618 -5.1640 -5.1640 -4.7720 -4.7720 -4.0677 -4.0677 4.9752 4.9752 5.6428 5.6428 5.7928 5.7928 8.1749 8.1749 11.4453 11.4453 11.6373 11.6373 12.9925 12.9925 k = 0.3900-0.2252 0.3184 ( 1868 PWs) bands (ev): -20.0803 -20.0803 -6.8630 -6.8630 -5.1501 -5.1501 -4.7764 -4.7764 -4.1042 -4.1042 5.0232 5.0232 5.6460 5.6460 5.7965 5.7965 8.1487 8.1487 11.5091 11.5091 11.6660 11.6660 13.0607 13.0607 k = 0.4000-0.2309 0.3266 ( 1868 PWs) bands (ev): -20.0792 -20.0792 -6.8639 -6.8639 -5.1353 -5.1353 -4.7806 -4.7806 -4.1406 -4.1406 5.0704 5.0704 5.6494 5.6494 5.8002 5.8002 8.1248 8.1248 11.5708 11.5708 11.6931 11.6931 13.1206 13.1206 k = 0.4100-0.2367 0.3348 ( 1884 PWs) bands (ev): -20.0782 -20.0782 -6.8646 -6.8646 -5.1198 -5.1198 -4.7844 -4.7844 -4.1765 -4.1765 5.1160 5.1160 5.6531 5.6531 5.8037 5.8037 8.1030 8.1030 11.6297 11.6297 11.7182 11.7182 13.1723 13.1723 k = 0.4200-0.2425 0.3429 ( 1884 PWs) bands (ev): -20.0773 -20.0773 -6.8652 -6.8652 -5.1038 -5.1038 -4.7878 -4.7878 -4.2113 -4.2113 5.1592 5.1592 5.6568 5.6568 5.8070 5.8070 8.0835 8.0835 11.6853 11.6853 11.7412 11.7412 13.2160 13.2160 k = 0.4300-0.2483 0.3511 ( 1888 PWs) bands (ev): -20.0765 -20.0765 -6.8655 -6.8655 -5.0878 -5.0878 -4.7908 -4.7908 -4.2445 -4.2445 5.1991 5.1991 5.6607 5.6607 5.8101 5.8101 8.0662 8.0662 11.7368 11.7368 11.7620 11.7620 13.2523 13.2523 k = 0.4400-0.2540 0.3593 ( 1888 PWs) bands (ev): -20.0758 -20.0758 -6.8658 -6.8658 -5.0720 -5.0720 -4.7935 -4.7935 -4.2754 -4.2754 5.2352 5.2352 5.6645 5.6645 5.8129 5.8129 8.0512 8.0512 11.7803 11.7803 11.7834 11.7834 13.2815 13.2815 k = 0.4500-0.2598 0.3674 ( 1884 PWs) bands (ev): -20.0752 -20.0752 -6.8660 -6.8660 -5.0572 -5.0572 -4.7958 -4.7958 -4.3035 -4.3035 5.2667 5.2667 5.6682 5.6682 5.8153 5.8153 8.0385 8.0385 11.7961 11.7961 11.8244 11.8244 13.3042 13.3042 k = 0.4600-0.2656 0.3756 ( 1872 PWs) bands (ev): -20.0747 -20.0747 -6.8661 -6.8661 -5.0437 -5.0437 -4.7976 -4.7976 -4.3279 -4.3279 5.2931 5.2931 5.6716 5.6716 5.8174 5.8174 8.0281 8.0281 11.8092 11.8092 11.8591 11.8591 13.3209 13.3209 k = 0.4700-0.2714 0.3838 ( 1868 PWs) bands (ev): -20.0743 -20.0743 -6.8662 -6.8662 -5.0322 -5.0322 -4.7991 -4.7991 -4.3480 -4.3480 5.3141 5.3141 5.6745 5.6745 5.8190 5.8190 8.0200 8.0200 11.8195 11.8195 11.8867 11.8867 13.3324 13.3324 k = 0.4800-0.2771 0.3919 ( 1868 PWs) bands (ev): -20.0740 -20.0740 -6.8662 -6.8662 -5.0235 -5.0235 -4.8001 -4.8001 -4.3630 -4.3630 5.3292 5.3292 5.6768 5.6768 5.8202 5.8202 8.0141 8.0141 11.8270 11.8270 11.9069 11.9069 13.3394 13.3394 k = 0.4900-0.2829 0.4001 ( 1868 PWs) bands (ev): -20.0738 -20.0738 -6.8662 -6.8662 -5.0180 -5.0180 -4.8008 -4.8008 -4.3723 -4.3723 5.3383 5.3383 5.6782 5.6782 5.8210 5.8210 8.0107 8.0107 11.8315 11.8315 11.9191 11.9191 13.3429 13.3430 k = 0.5000-0.2887 0.4082 ( 1868 PWs) bands (ev): -20.0738 -20.0738 -6.8662 -6.8662 -5.0161 -5.0161 -4.8010 -4.8010 -4.3754 -4.3754 5.3414 5.3414 5.6787 5.6787 5.8212 5.8212 8.0095 8.0095 11.8330 11.8330 11.9232 11.9232 13.3440 13.3440 k = 0.5000-0.2887 0.4082 ( 1868 PWs) bands (ev): -20.0738 -20.0738 -6.8662 -6.8662 -5.0161 -5.0161 -4.8010 -4.8010 -4.3754 -4.3754 5.3414 5.3414 5.6787 5.6787 5.8212 5.8212 8.0095 8.0095 11.8330 11.8330 11.9232 11.9232 13.3440 13.3440 k = 0.5000-0.2771 0.4164 ( 1868 PWs) bands (ev): -20.0738 -20.0738 -6.8664 -6.8664 -5.0167 -5.0167 -4.8041 -4.8041 -4.3708 -4.3708 5.3412 5.3412 5.6760 5.6760 5.8181 5.8181 8.0141 8.0141 11.8376 11.8376 11.9277 11.9277 13.3363 13.3363 k = 0.5000-0.2656 0.4246 ( 1868 PWs) bands (ev): -20.0738 -20.0738 -6.8668 -6.8668 -5.0186 -5.0186 -4.8129 -4.8129 -4.3576 -4.3576 5.3404 5.3404 5.6678 5.6678 5.8089 5.8089 8.0278 8.0278 11.8498 11.8498 11.9429 11.9429 13.3079 13.3079 k = 0.5000-0.2540 0.4327 ( 1872 PWs) bands (ev): -20.0737 -20.0737 -6.8675 -6.8675 -5.0218 -5.0218 -4.8262 -4.8262 -4.3369 -4.3369 5.3392 5.3392 5.6537 5.6537 5.7946 5.7946 8.0505 8.0505 11.8646 11.8646 11.9732 11.9732 13.2502 13.2502 k = 0.5000-0.2425 0.4409 ( 1868 PWs) bands (ev): -20.0737 -20.0737 -6.8685 -6.8685 -5.0265 -5.0265 -4.8422 -4.8422 -4.3103 -4.3103 5.3374 5.3374 5.6334 5.6334 5.7764 5.7764 8.0820 8.0820 11.8783 11.8783 12.0213 12.0213 13.1663 13.1663 k = 0.5000-0.2309 0.4491 ( 1868 PWs) bands (ev): -20.0737 -20.0737 -6.8697 -6.8697 -5.0330 -5.0330 -4.8594 -4.8594 -4.2792 -4.2792 5.3350 5.3350 5.6065 5.6065 5.7558 5.7558 8.1219 8.1219 11.8907 11.8907 12.0862 12.0862 13.0640 13.0640 k = 0.5000-0.2194 0.4572 ( 1870 PWs) bands (ev): -20.0737 -20.0737 -6.8711 -6.8711 -5.0414 -5.0414 -4.8764 -4.8764 -4.2449 -4.2449 5.3317 5.3317 5.5730 5.5730 5.7340 5.7340 8.1700 8.1700 11.9026 11.9026 12.1654 12.1654 12.9492 12.9492 k = 0.5000-0.2078 0.4654 ( 1866 PWs) bands (ev): -20.0737 -20.0737 -6.8728 -6.8728 -5.0519 -5.0519 -4.8922 -4.8922 -4.2084 -4.2084 5.3272 5.3272 5.5338 5.5338 5.7120 5.7120 8.2258 8.2258 11.9150 11.9150 12.2555 12.2555 12.8255 12.8255 k = 0.5000-0.1963 0.4736 ( 1864 PWs) bands (ev): -20.0736 -20.0736 -6.8747 -6.8747 -5.0645 -5.0645 -4.9062 -4.9062 -4.1705 -4.1705 5.3207 5.3207 5.4907 5.4907 5.6903 5.6903 8.2890 8.2890 11.9282 11.9282 12.3524 12.3524 12.6959 12.6959 k = 0.5000-0.1848 0.4817 ( 1866 PWs) bands (ev): -20.0736 -20.0736 -6.8767 -6.8767 -5.0789 -5.0789 -4.9180 -4.9180 -4.1319 -4.1319 5.3103 5.3103 5.4467 5.4467 5.6690 5.6690 8.3591 8.3591 11.9423 11.9423 12.4447 12.4447 12.5697 12.5697 k = 0.5000-0.1732 0.4899 ( 1866 PWs) bands (ev): -20.0736 -20.0736 -6.8789 -6.8789 -5.0946 -5.0946 -4.9279 -4.9279 -4.0931 -4.0931 5.2921 5.2921 5.4071 5.4071 5.6482 5.6482 8.4359 8.4359 11.9576 11.9576 12.4012 12.4012 12.5739 12.5739 k = 0.5000-0.1617 0.4981 ( 1862 PWs) bands (ev): -20.0736 -20.0736 -6.8811 -6.8811 -5.1112 -5.1112 -4.9360 -4.9360 -4.0546 -4.0546 5.2610 5.2610 5.3783 5.3783 5.6279 5.6279 8.5188 8.5188 11.9738 11.9738 12.2627 12.2627 12.6620 12.6620 k = 0.5000-0.1501 0.5062 ( 1864 PWs) bands (ev): -20.0735 -20.0735 -6.8835 -6.8835 -5.1281 -5.1281 -4.9426 -4.9426 -4.0169 -4.0169 5.2175 5.2175 5.3611 5.3611 5.6083 5.6083 8.6076 8.6076 11.9909 11.9909 12.1168 12.1168 12.7403 12.7403 k = 0.5000-0.1386 0.5144 ( 1868 PWs) bands (ev): -20.0735 -20.0735 -6.8858 -6.8858 -5.1448 -5.1448 -4.9481 -4.9481 -3.9802 -3.9802 5.1671 5.1671 5.3511 5.3511 5.5895 5.5895 8.7019 8.7019 11.9659 11.9659 12.0110 12.0110 12.7993 12.7993 k = 0.5000-0.1270 0.5226 ( 1872 PWs) bands (ev): -20.0735 -20.0735 -6.8882 -6.8882 -5.1610 -5.1610 -4.9526 -4.9526 -3.9451 -3.9451 5.1144 5.1144 5.3445 5.3445 5.5716 5.5716 8.8014 8.8014 11.8160 11.8160 12.0288 12.0288 12.8372 12.8372 k = 0.5000-0.1155 0.5307 ( 1872 PWs) bands (ev): -20.0735 -20.0735 -6.8905 -6.8905 -5.1763 -5.1763 -4.9565 -4.9565 -3.9117 -3.9117 5.0621 5.0621 5.3399 5.3399 5.5547 5.5547 8.9058 8.9058 11.6640 11.6640 12.0482 12.0482 12.8564 12.8564 k = 0.5000-0.1039 0.5389 ( 1868 PWs) bands (ev): -20.0734 -20.0734 -6.8927 -6.8927 -5.1906 -5.1906 -4.9598 -4.9598 -3.8805 -3.8805 5.0117 5.0117 5.3363 5.3363 5.5390 5.5390 9.0149 9.0149 11.5112 11.5112 12.0680 12.0680 12.8617 12.8617 k = 0.5000-0.0924 0.5471 ( 1864 PWs) bands (ev): -20.0734 -20.0734 -6.8948 -6.8948 -5.2036 -5.2036 -4.9625 -4.9625 -3.8517 -3.8517 4.9643 4.9643 5.3335 5.3335 5.5245 5.5245 9.1283 9.1283 11.3582 11.3582 12.0877 12.0877 12.8574 12.8574 k = 0.5000-0.0808 0.5552 ( 1868 PWs) bands (ev): -20.0734 -20.0734 -6.8967 -6.8967 -5.2153 -5.2153 -4.9649 -4.9649 -3.8256 -3.8256 4.9208 4.9208 5.3313 5.3313 5.5114 5.5114 9.2459 9.2459 11.2054 11.2054 12.1072 12.1072 12.8471 12.8471 k = 0.5000-0.0693 0.5634 ( 1880 PWs) bands (ev): -20.0734 -20.0734 -6.8985 -6.8985 -5.2255 -5.2255 -4.9669 -4.9669 -3.8024 -3.8024 4.8818 4.8818 5.3295 5.3295 5.4997 5.4997 9.3674 9.3674 11.0531 11.0531 12.1259 12.1259 12.8335 12.8335 k = 0.5000-0.0577 0.5715 ( 1884 PWs) bands (ev): -20.0733 -20.0733 -6.9001 -6.9001 -5.2343 -5.2343 -4.9685 -4.9685 -3.7824 -3.7824 4.8479 4.8479 5.3280 5.3280 5.4897 5.4897 9.4926 9.4926 10.9017 10.9017 12.1433 12.1433 12.8186 12.8186 k = 0.5000-0.0462 0.5797 ( 1884 PWs) bands (ev): -20.0733 -20.0733 -6.9014 -6.9014 -5.2415 -5.2415 -4.9698 -4.9698 -3.7658 -3.7658 4.8196 4.8196 5.3269 5.3269 5.4814 5.4814 9.6213 9.6213 10.7515 10.7515 12.1588 12.1588 12.8040 12.8040 k = 0.5000-0.0346 0.5879 ( 1880 PWs) bands (ev): -20.0733 -20.0733 -6.9024 -6.9024 -5.2471 -5.2471 -4.9708 -4.9708 -3.7527 -3.7527 4.7973 4.7973 5.3261 5.3261 5.4748 5.4748 9.7532 9.7532 10.6027 10.6027 12.1718 12.1718 12.7911 12.7911 k = 0.5000-0.0231 0.5960 ( 1880 PWs) bands (ev): -20.0733 -20.0733 -6.9031 -6.9031 -5.2511 -5.2511 -4.9716 -4.9716 -3.7432 -3.7432 4.7811 4.7811 5.3256 5.3256 5.4700 5.4700 9.8880 9.8880 10.4558 10.4558 12.1817 12.1817 12.7811 12.7811 k = 0.5000-0.0115 0.6042 ( 1884 PWs) bands (ev): -20.0733 -20.0733 -6.9036 -6.9036 -5.2536 -5.2536 -4.9720 -4.9720 -3.7375 -3.7375 4.7713 4.7713 5.3252 5.3252 5.4671 5.4671 10.0254 10.0254 10.3112 10.3112 12.1878 12.1878 12.7747 12.7747 k = 0.5000 0.0000 0.6124 ( 1888 PWs) bands (ev): -20.0733 -20.0733 -6.9038 -6.9038 -5.2544 -5.2544 -4.9721 -4.9721 -3.7356 -3.7356 4.7680 4.7680 5.3251 5.3251 5.4661 5.4661 10.1488 10.1488 10.1854 10.1854 12.1900 12.1900 12.7724 12.7724 k = 0.5000 0.0000 0.6124 ( 1888 PWs) bands (ev): -20.0733 -20.0733 -6.9038 -6.9038 -5.2544 -5.2544 -4.9721 -4.9721 -3.7356 -3.7356 4.7680 4.7680 5.3251 5.3251 5.4661 5.4661 10.1488 10.1488 10.1854 10.1854 12.1900 12.1900 12.7724 12.7724 k = 0.4931 0.0120 0.6124 ( 1886 PWs) bands (ev): -20.0733 -20.0733 -6.9038 -6.9038 -5.2548 -5.2548 -4.9713 -4.9713 -3.7359 -3.7359 4.7690 4.7690 5.3246 5.3246 5.4657 5.4657 10.0687 10.0687 10.2682 10.2682 12.1905 12.1905 12.7750 12.7750 k = 0.4861 0.0241 0.6124 ( 1876 PWs) bands (ev): -20.0733 -20.0733 -6.9038 -6.9038 -5.2559 -5.2559 -4.9687 -4.9687 -3.7369 -3.7369 4.7720 4.7720 5.3233 5.3233 5.4643 5.4643 9.9765 9.9765 10.3686 10.3686 12.1928 12.1928 12.7819 12.7819 k = 0.4792 0.0361 0.6124 ( 1876 PWs) bands (ev): -20.0734 -20.0734 -6.9038 -6.9038 -5.2578 -5.2578 -4.9645 -4.9645 -3.7385 -3.7385 4.7769 4.7769 5.3213 5.3213 5.4617 5.4617 9.8877 9.8877 10.4713 10.4713 12.1980 12.1980 12.7921 12.7921 k = 0.4722 0.0481 0.6124 ( 1874 PWs) bands (ev): -20.0735 -20.0735 -6.9039 -6.9039 -5.2603 -5.2603 -4.9590 -4.9590 -3.7406 -3.7406 4.7836 4.7836 5.3190 5.3190 5.4578 5.4578 9.8029 9.8029 10.5757 10.5757 12.2067 12.2067 12.8050 12.8050 k = 0.4653 0.0601 0.6124 ( 1878 PWs) bands (ev): -20.0736 -20.0736 -6.9040 -6.9040 -5.2633 -5.2633 -4.9523 -4.9523 -3.7433 -3.7433 4.7919 4.7919 5.3163 5.3163 5.4526 5.4526 9.7225 9.7225 10.6814 10.6814 12.2193 12.2193 12.8200 12.8200 k = 0.4583 0.0722 0.6124 ( 1878 PWs) bands (ev): -20.0737 -20.0737 -6.9042 -6.9042 -5.2667 -5.2667 -4.9446 -4.9446 -3.7464 -3.7464 4.8018 4.8018 5.3133 5.3133 5.4461 5.4461 9.6467 9.6467 10.7882 10.7882 12.2360 12.2360 12.8368 12.8368 k = 0.4514 0.0842 0.6124 ( 1876 PWs) bands (ev): -20.0738 -20.0738 -6.9043 -6.9043 -5.2703 -5.2703 -4.9363 -4.9363 -3.7499 -3.7499 4.8130 4.8130 5.3102 5.3102 5.4386 5.4386 9.5757 9.5757 10.8958 10.8958 12.2564 12.2564 12.8555 12.8555 k = 0.4444 0.0962 0.6124 ( 1875 PWs) bands (ev): -20.0739 -20.0739 -6.9045 -6.9045 -5.2740 -5.2740 -4.9276 -4.9276 -3.7537 -3.7537 4.8253 4.8253 5.3068 5.3068 5.4301 5.4301 9.5098 9.5098 11.0039 11.0039 12.2803 12.2803 12.8759 12.8759 k = 0.4375 0.1083 0.6124 ( 1869 PWs) bands (ev): -20.0740 -20.0740 -6.9047 -6.9047 -5.2776 -5.2776 -4.9187 -4.9187 -3.7576 -3.7576 4.8384 4.8384 5.3033 5.3033 5.4210 5.4210 9.4494 9.4494 11.1120 11.1120 12.3068 12.3068 12.8984 12.8984 k = 0.4306 0.1203 0.6124 ( 1877 PWs) bands (ev): -20.0741 -20.0741 -6.9049 -6.9049 -5.2812 -5.2812 -4.9100 -4.9100 -3.7616 -3.7616 4.8520 4.8520 5.2995 5.2995 5.4116 5.4116 9.3945 9.3945 11.2195 11.2195 12.3350 12.3350 12.9231 12.9231 k = 0.4236 0.1323 0.6124 ( 1877 PWs) bands (ev): -20.0742 -20.0742 -6.9051 -6.9051 -5.2845 -5.2845 -4.9017 -4.9017 -3.7655 -3.7655 4.8658 4.8658 5.2955 5.2955 5.4023 5.4023 9.3455 9.3455 11.3256 11.3256 12.3638 12.3638 12.9499 12.9499 k = 0.4167 0.1443 0.6124 ( 1871 PWs) bands (ev): -20.0743 -20.0743 -6.9053 -6.9053 -5.2875 -5.2875 -4.8939 -4.8939 -3.7692 -3.7692 4.8793 4.8793 5.2912 5.2912 5.3934 5.3934 9.3025 9.3025 11.4292 11.4292 12.3917 12.3917 12.9667 12.9667 k = 0.4097 0.1564 0.6124 ( 1875 PWs) bands (ev): -20.0744 -20.0744 -6.9054 -6.9054 -5.2901 -5.2901 -4.8870 -4.8870 -3.7725 -3.7725 4.8922 4.8922 5.2868 5.2868 5.3854 5.3854 9.2658 9.2658 11.5289 11.5289 12.4174 12.4174 12.9079 12.9079 k = 0.4028 0.1684 0.6124 ( 1873 PWs) bands (ev): -20.0744 -20.0744 -6.9056 -6.9056 -5.2924 -5.2924 -4.8810 -4.8810 -3.7755 -3.7755 4.9038 4.9038 5.2824 5.2824 5.3785 5.3785 9.2354 9.2354 11.6222 11.6222 12.4394 12.4394 12.8382 12.8382 k = 0.3958 0.1804 0.6124 ( 1868 PWs) bands (ev): -20.0745 -20.0745 -6.9057 -6.9057 -5.2941 -5.2941 -4.8762 -4.8762 -3.7778 -3.7778 4.9136 4.9136 5.2783 5.2783 5.3729 5.3729 9.2117 9.2117 11.7057 11.7057 12.4564 12.4564 12.7732 12.7732 k = 0.3889 0.1925 0.6124 ( 1872 PWs) bands (ev): -20.0745 -20.0745 -6.9058 -6.9058 -5.2954 -5.2954 -4.8727 -4.8727 -3.7796 -3.7796 4.9212 4.9212 5.2750 5.2750 5.3690 5.3690 9.1947 9.1947 11.7739 11.7739 12.4676 12.4676 12.7193 12.7193 k = 0.3819 0.2045 0.6124 ( 1878 PWs) bands (ev): -20.0745 -20.0745 -6.9059 -6.9059 -5.2962 -5.2962 -4.8705 -4.8705 -3.7807 -3.7807 4.9259 4.9259 5.2728 5.2728 5.3666 5.3666 9.1844 9.1844 11.8199 11.8199 12.4730 12.4730 12.6832 12.6832 k = 0.3750 0.2165 0.6124 ( 1878 PWs) bands (ev): -20.0746 -20.0746 -6.9059 -6.9059 -5.2965 -5.2965 -4.8698 -4.8698 -3.7811 -3.7811 4.9275 4.9275 5.2720 5.2720 5.3658 5.3658 9.1810 9.1810 11.8363 11.8363 12.4743 12.4743 12.6706 12.6706 k = 0.3750 0.2165 0.6124 ( 1878 PWs) bands (ev): -20.0746 -20.0746 -6.9059 -6.9059 -5.2965 -5.2965 -4.8698 -4.8698 -3.7811 -3.7811 4.9275 4.9275 5.2720 5.2720 5.3658 5.3658 9.1810 9.1810 11.8363 11.8363 12.4743 12.4743 12.6706 12.6706 k = 0.3679 0.2124 0.6008 ( 1878 PWs) bands (ev): -20.0748 -20.0748 -6.9096 -6.9096 -5.3152 -5.3152 -4.8630 -4.8630 -3.7441 -3.7441 4.8707 4.8707 5.2379 5.2379 5.3604 5.3604 9.2995 9.2995 11.7379 11.7379 12.4467 12.4467 12.6020 12.6020 k = 0.3608 0.2083 0.5893 ( 1882 PWs) bands (ev): -20.0751 -20.0751 -6.9132 -6.9132 -5.3326 -5.3326 -4.8558 -4.8558 -3.7083 -3.7083 4.8150 4.8150 5.2032 5.2032 5.3574 5.3574 9.4219 9.4219 11.6411 11.6411 12.4072 12.4072 12.5350 12.5350 k = 0.3538 0.2043 0.5777 ( 1882 PWs) bands (ev): -20.0754 -20.0754 -6.9168 -6.9168 -5.3485 -5.3485 -4.8482 -4.8482 -3.6739 -3.6739 4.7608 4.7608 5.1689 5.1689 5.3557 5.3557 9.5481 9.5481 11.5458 11.5458 12.3558 12.3558 12.4718 12.4718 k = 0.3467 0.2002 0.5662 ( 1878 PWs) bands (ev): -20.0758 -20.0758 -6.9202 -6.9202 -5.3631 -5.3631 -4.8404 -4.8404 -3.6409 -3.6409 4.7085 4.7085 5.1355 5.1355 5.3551 5.3551 9.6776 9.6776 11.4522 11.4522 12.2934 12.2934 12.4131 12.4131 k = 0.3396 0.1961 0.5546 ( 1878 PWs) bands (ev): -20.0763 -20.0763 -6.9234 -6.9234 -5.3761 -5.3761 -4.8323 -4.8323 -3.6096 -3.6096 4.6585 4.6585 5.1034 5.1034 5.3554 5.3554 9.8100 9.8100 11.3605 11.3605 12.2228 12.2228 12.3576 12.3576 k = 0.3325 0.1920 0.5430 ( 1872 PWs) bands (ev): -20.0768 -20.0768 -6.9263 -6.9263 -5.3878 -5.3878 -4.8241 -4.8241 -3.5799 -3.5799 4.6111 4.6111 5.0729 5.0729 5.3565 5.3565 9.9450 9.9450 11.2707 11.2707 12.1472 12.1472 12.3035 12.3035 k = 0.3255 0.1879 0.5315 ( 1870 PWs) bands (ev): -20.0773 -20.0773 -6.9289 -6.9289 -5.3980 -5.3980 -4.8156 -4.8156 -3.5520 -3.5520 4.5664 4.5664 5.0442 5.0442 5.3583 5.3583 10.0819 10.0819 11.1829 11.1829 12.0686 12.0686 12.2500 12.2500 k = 0.3184 0.1838 0.5199 ( 1876 PWs) bands (ev): -20.0780 -20.0780 -6.9311 -6.9311 -5.4068 -5.4068 -4.8070 -4.8070 -3.5261 -3.5261 4.5248 4.5248 5.0175 5.0175 5.3609 5.3609 10.2201 10.2201 11.0971 11.0971 11.9882 11.9882 12.1967 12.1967 k = 0.3113 0.1797 0.5084 ( 1876 PWs) bands (ev): -20.0787 -20.0787 -6.9329 -6.9329 -5.4142 -5.4142 -4.7984 -4.7984 -3.5022 -3.5022 4.4865 4.4865 4.9929 4.9929 5.3642 5.3642 10.3586 10.3586 11.0135 11.0135 11.9069 11.9069 12.1441 12.1441 k = 0.3042 0.1757 0.4968 ( 1868 PWs) bands (ev): -20.0794 -20.0794 -6.9342 -6.9342 -5.4202 -5.4202 -4.7897 -4.7897 -3.4803 -3.4803 4.4517 4.4517 4.9706 4.9706 5.3683 5.3683 10.4962 10.4962 10.9323 10.9323 11.8252 11.8252 12.0928 12.0928 k = 0.2972 0.1716 0.4853 ( 1868 PWs) bands (ev): -20.0802 -20.0802 -6.9350 -6.9350 -5.4249 -5.4249 -4.7809 -4.7809 -3.4607 -3.4607 4.4206 4.4206 4.9507 4.9507 5.3732 5.3732 10.6310 10.6310 10.8537 10.8537 11.7435 11.7435 12.0437 12.0437 k = 0.2901 0.1675 0.4737 ( 1865 PWs) bands (ev): -20.0811 -20.0811 -6.9352 -6.9352 -5.4282 -5.4282 -4.7722 -4.7722 -3.4434 -3.4434 4.3933 4.3933 4.9334 4.9334 5.3789 5.3789 10.7503 10.7503 10.7885 10.7885 11.6620 11.6620 11.9983 11.9983 k = 0.2830 0.1634 0.4622 ( 1873 PWs) bands (ev): -20.0821 -20.0821 -6.9348 -6.9348 -5.4302 -5.4302 -4.7635 -4.7635 -3.4285 -3.4285 4.3700 4.3700 4.9186 4.9186 5.3853 5.3853 10.6989 10.6989 10.8889 10.8889 11.5810 11.5810 11.9588 11.9588 k = 0.2759 0.1593 0.4506 ( 1877 PWs) bands (ev): -20.0831 -20.0831 -6.9337 -6.9337 -5.4310 -5.4310 -4.7548 -4.7548 -3.4160 -3.4160 4.3508 4.3508 4.9066 4.9066 5.3926 5.3926 10.6276 10.6276 11.0000 11.0000 11.5008 11.5008 11.9282 11.9282 k = 0.2689 0.1552 0.4391 ( 1877 PWs) bands (ev): -20.0842 -20.0842 -6.9320 -6.9320 -5.4306 -5.4306 -4.7462 -4.7462 -3.4059 -3.4059 4.3358 4.3358 4.8973 4.8973 5.4007 5.4007 10.5582 10.5582 11.0943 11.0943 11.4215 11.4215 11.9107 11.9107 k = 0.2618 0.1511 0.4275 ( 1875 PWs) bands (ev): -20.0854 -20.0854 -6.9295 -6.9295 -5.4289 -5.4289 -4.7378 -4.7378 -3.3984 -3.3984 4.3252 4.3252 4.8909 4.8909 5.4096 5.4096 10.4911 10.4911 11.1649 11.1649 11.3436 11.3436 11.9106 11.9106 k = 0.2547 0.1471 0.4160 ( 1875 PWs) bands (ev): -20.0866 -20.0866 -6.9263 -6.9263 -5.4260 -5.4260 -4.7294 -4.7294 -3.3935 -3.3935 4.3189 4.3189 4.8874 4.8874 5.4193 5.4193 10.4266 10.4266 11.2056 11.2056 11.2689 11.2689 11.9303 11.9303 k = 0.2476 0.1430 0.4044 ( 1883 PWs) bands (ev): -20.0879 -20.0879 -6.9224 -6.9224 -5.4220 -5.4220 -4.7212 -4.7212 -3.3912 -3.3912 4.3171 4.3171 4.8867 4.8867 5.4299 5.4299 10.3648 10.3648 11.1830 11.1830 11.2308 11.2308 11.9667 11.9667 k = 0.2406 0.1389 0.3928 ( 1875 PWs) bands (ev): -20.0893 -20.0893 -6.9177 -6.9177 -5.4168 -5.4168 -4.7132 -4.7132 -3.3914 -3.3914 4.3198 4.3198 4.8890 4.8890 5.4412 5.4412 10.3055 10.3055 11.1116 11.1116 11.2200 11.2200 12.0110 12.0110 k = 0.2335 0.1348 0.3813 ( 1877 PWs) bands (ev): -20.0907 -20.0907 -6.9123 -6.9123 -5.4105 -5.4105 -4.7054 -4.7054 -3.3943 -3.3943 4.3269 4.3269 4.8942 4.8942 5.4533 5.4533 10.2490 10.2490 11.0390 11.0390 11.1956 11.1956 12.0523 12.0523 k = 0.2264 0.1307 0.3697 ( 1877 PWs) bands (ev): -20.0921 -20.0921 -6.9062 -6.9062 -5.4031 -5.4031 -4.6978 -4.6978 -3.3999 -3.3999 4.3386 4.3386 4.9023 4.9023 5.4662 5.4662 10.1953 10.1953 10.9675 10.9675 11.1607 11.1607 12.0800 12.0800 k = 0.2193 0.1266 0.3582 ( 1885 PWs) bands (ev): -20.0936 -20.0936 -6.8993 -6.8993 -5.3945 -5.3945 -4.6903 -4.6903 -3.4080 -3.4080 4.3547 4.3547 4.9134 4.9134 5.4797 5.4797 10.1444 10.1444 10.8974 10.8974 11.1190 11.1190 12.0851 12.0851 k = 0.2123 0.1226 0.3466 ( 1883 PWs) bands (ev): -20.0952 -20.0952 -6.8917 -6.8917 -5.3848 -5.3848 -4.6831 -4.6831 -3.4187 -3.4187 4.3753 4.3753 4.9274 4.9274 5.4939 5.4939 10.0964 10.0964 10.8290 10.8290 11.0728 11.0728 12.0617 12.0617 k = 0.2052 0.1185 0.3351 ( 1891 PWs) bands (ev): -20.0968 -20.0968 -6.8835 -6.8835 -5.3740 -5.3740 -4.6762 -4.6762 -3.4319 -3.4319 4.4002 4.4002 4.9442 4.9442 5.5088 5.5088 10.0513 10.0513 10.7624 10.7624 11.0237 11.0237 12.0089 12.0089 k = 0.1981 0.1144 0.3235 ( 1893 PWs) bands (ev): -20.0984 -20.0984 -6.8747 -6.8747 -5.3621 -5.3621 -4.6695 -4.6695 -3.4476 -3.4476 4.4294 4.4294 4.9638 4.9638 5.5242 5.5242 10.0091 10.0091 10.6975 10.6975 10.9726 10.9726 11.9304 11.9304 k = 0.1910 0.1103 0.3120 ( 1889 PWs) bands (ev): -20.1001 -20.1001 -6.8653 -6.8653 -5.3490 -5.3490 -4.6630 -4.6630 -3.4658 -3.4658 4.4628 4.4628 4.9861 4.9861 5.5402 5.5402 9.9699 9.9699 10.6346 10.6346 10.9203 10.9203 11.8331 11.8331 k = 0.1840 0.1062 0.3004 ( 1889 PWs) bands (ev): -20.1018 -20.1018 -6.8554 -6.8554 -5.3348 -5.3348 -4.6568 -4.6568 -3.4863 -3.4863 4.5003 4.5003 5.0111 5.0111 5.5566 5.5566 9.9336 9.9336 10.5735 10.5735 10.8669 10.8669 11.7238 11.7238 k = 0.1769 0.1021 0.2889 ( 1891 PWs) bands (ev): -20.1035 -20.1035 -6.8450 -6.8450 -5.3194 -5.3194 -4.6509 -4.6509 -3.5091 -3.5091 4.5417 4.5417 5.0386 5.0386 5.5734 5.5734 9.9004 9.9004 10.5145 10.5145 10.8129 10.8129 11.6079 11.6079 k = 0.1698 0.0980 0.2773 ( 1895 PWs) bands (ev): -20.1052 -20.1052 -6.8342 -6.8342 -5.3029 -5.3029 -4.6452 -4.6452 -3.5341 -3.5341 4.5869 4.5869 5.0686 5.0686 5.5905 5.5905 9.8701 9.8701 10.4574 10.4574 10.7583 10.7583 11.4892 11.4892 k = 0.1627 0.0940 0.2657 ( 1895 PWs) bands (ev): -20.1069 -20.1069 -6.8231 -6.8231 -5.2851 -5.2851 -4.6399 -4.6399 -3.5612 -3.5612 4.6356 4.6356 5.1009 5.1009 5.6078 5.6078 9.8429 9.8429 10.4025 10.4025 10.7031 10.7031 11.3702 11.3702 k = 0.1557 0.0899 0.2542 ( 1891 PWs) bands (ev): -20.1086 -20.1086 -6.8117 -6.8117 -5.2661 -5.2661 -4.6347 -4.6347 -3.5904 -3.5904 4.6878 4.6878 5.1353 5.1353 5.6253 5.6253 9.8186 9.8186 10.3496 10.3496 10.6472 10.6472 11.2527 11.2527 k = 0.1486 0.0858 0.2426 ( 1899 PWs) bands (ev): -20.1103 -20.1103 -6.8001 -6.8001 -5.2458 -5.2458 -4.6299 -4.6299 -3.6215 -3.6215 4.7430 4.7430 5.1717 5.1717 5.6428 5.6428 9.7972 9.7972 10.2989 10.2989 10.5905 10.5905 11.1379 11.1379 k = 0.1415 0.0817 0.2311 ( 1899 PWs) bands (ev): -20.1120 -20.1120 -6.7884 -6.7884 -5.2243 -5.2243 -4.6253 -4.6253 -3.6544 -3.6544 4.8012 4.8012 5.2100 5.2100 5.6604 5.6604 9.7788 9.7788 10.2504 10.2504 10.5327 10.5327 11.0266 11.0266 k = 0.1344 0.0776 0.2195 ( 1899 PWs) bands (ev): -20.1137 -20.1137 -6.7767 -6.7767 -5.2015 -5.2015 -4.6210 -4.6210 -3.6890 -3.6890 4.8620 4.8620 5.2498 5.2498 5.6778 5.6778 9.7632 9.7632 10.2040 10.2040 10.4738 10.4738 10.9195 10.9195 k = 0.1274 0.0735 0.2080 ( 1895 PWs) bands (ev): -20.1153 -20.1153 -6.7651 -6.7651 -5.1774 -5.1774 -4.6169 -4.6169 -3.7252 -3.7252 4.9250 4.9250 5.2910 5.2910 5.6951 5.6951 9.7503 9.7503 10.1599 10.1599 10.4136 10.4136 10.8168 10.8168 k = 0.1203 0.0694 0.1964 ( 1895 PWs) bands (ev): -20.1169 -20.1169 -6.7536 -6.7536 -5.1520 -5.1520 -4.6131 -4.6131 -3.7629 -3.7629 4.9900 4.9900 5.3333 5.3333 5.7121 5.7121 9.7400 9.7400 10.1180 10.1180 10.3519 10.3519 10.7187 10.7187 k = 0.1132 0.0654 0.1849 ( 1891 PWs) bands (ev): -20.1184 -20.1184 -6.7422 -6.7422 -5.1252 -5.1252 -4.6096 -4.6096 -3.8020 -3.8020 5.0565 5.0565 5.3765 5.3765 5.7288 5.7288 9.7322 9.7322 10.0784 10.0784 10.2889 10.2889 10.6250 10.6250 k = 0.1061 0.0613 0.1733 ( 1883 PWs) bands (ev): -20.1199 -20.1199 -6.7312 -6.7312 -5.0971 -5.0971 -4.6063 -4.6063 -3.8423 -3.8423 5.1240 5.1240 5.4203 5.4203 5.7450 5.7450 9.7267 9.7267 10.0410 10.0410 10.2248 10.2248 10.5354 10.5354 k = 0.0991 0.0572 0.1618 ( 1883 PWs) bands (ev): -20.1214 -20.1214 -6.7205 -6.7205 -5.0677 -5.0677 -4.6032 -4.6032 -3.8837 -3.8837 5.1921 5.1921 5.4643 5.4643 5.7609 5.7609 9.7234 9.7234 10.0059 10.0059 10.1600 10.1600 10.4495 10.4495 k = 0.0920 0.0531 0.1502 ( 1883 PWs) bands (ev): -20.1227 -20.1227 -6.7103 -6.7103 -5.0370 -5.0370 -4.6004 -4.6004 -3.9261 -3.9261 5.2602 5.2602 5.5083 5.5083 5.7762 5.7762 9.7219 9.7219 9.9729 9.9729 10.0952 10.0952 10.3669 10.3669 k = 0.0849 0.0490 0.1387 ( 1883 PWs) bands (ev): -20.1240 -20.1240 -6.7006 -6.7006 -5.0049 -5.0049 -4.5979 -4.5979 -3.9694 -3.9694 5.3276 5.3276 5.5518 5.5518 5.7910 5.7910 9.7222 9.7222 9.9420 9.9420 10.0309 10.0309 10.2875 10.2875 k = 0.0778 0.0449 0.1271 ( 1875 PWs) bands (ev): -20.1252 -20.1252 -6.6914 -6.6914 -4.9716 -4.9716 -4.5955 -4.5955 -4.0134 -4.0134 5.3935 5.3935 5.5946 5.5946 5.8052 5.8052 9.7239 9.7239 9.9124 9.9124 9.9684 9.9684 10.2114 10.2114 k = 0.0708 0.0409 0.1155 ( 1881 PWs) bands (ev): -20.1263 -20.1263 -6.6828 -6.6828 -4.9370 -4.9370 -4.5934 -4.5934 -4.0581 -4.0581 5.4570 5.4570 5.6364 5.6364 5.8189 5.8189 9.7267 9.7267 9.8804 9.8804 9.9118 9.9118 10.1393 10.1393 k = 0.0637 0.0368 0.1040 ( 1877 PWs) bands (ev): -20.1274 -20.1274 -6.6749 -6.6749 -4.9013 -4.9013 -4.5915 -4.5915 -4.1032 -4.1032 5.5171 5.5171 5.6769 5.6769 5.8321 5.8321 9.7302 9.7302 9.8331 9.8331 9.8743 9.8743 10.0721 10.0721 k = 0.0566 0.0327 0.0924 ( 1877 PWs) bands (ev): -20.1283 -20.1283 -6.6677 -6.6677 -4.8644 -4.8644 -4.5898 -4.5898 -4.1487 -4.1487 5.5726 5.5726 5.7159 5.7159 5.8448 5.8448 9.7342 9.7342 9.7767 9.7767 9.8501 9.8501 10.0109 10.0109 k = 0.0495 0.0286 0.0809 ( 1879 PWs) bands (ev): -20.1292 -20.1292 -6.6612 -6.6612 -4.8266 -4.8266 -4.5884 -4.5884 -4.1943 -4.1943 5.6223 5.6223 5.7534 5.7534 5.8571 5.8571 9.7207 9.7207 9.7383 9.7383 9.8302 9.8302 9.9569 9.9569 k = 0.0425 0.0245 0.0693 ( 1875 PWs) bands (ev): -20.1299 -20.1299 -6.6556 -6.6556 -4.7878 -4.7878 -4.5871 -4.5871 -4.2399 -4.2399 5.6648 5.6648 5.7890 5.7890 5.8688 5.8688 9.6678 9.6678 9.7419 9.7419 9.8128 9.8128 9.9111 9.9111 k = 0.0354 0.0204 0.0578 ( 1879 PWs) bands (ev): -20.1305 -20.1305 -6.6508 -6.6508 -4.7483 -4.7483 -4.5860 -4.5860 -4.2853 -4.2853 5.6997 5.6997 5.8221 5.8221 5.8799 5.8799 9.6195 9.6195 9.7448 9.7448 9.7970 9.7970 9.8744 9.8744 k = 0.0283 0.0163 0.0462 ( 1879 PWs) bands (ev): -20.1311 -20.1311 -6.6468 -6.6468 -4.7085 -4.7085 -4.5852 -4.5852 -4.3300 -4.3300 5.7267 5.7267 5.8519 5.8519 5.8901 5.8901 9.5773 9.5773 9.7467 9.7467 9.7822 9.7822 9.8475 9.8475 k = 0.0212 0.0123 0.0347 ( 1887 PWs) bands (ev): -20.1315 -20.1315 -6.6436 -6.6436 -4.6688 -4.6688 -4.5845 -4.5845 -4.3735 -4.3735 5.7465 5.7465 5.8769 5.8769 5.8989 5.8989 9.5428 9.5428 9.7474 9.7474 9.7685 9.7685 9.8300 9.8300 k = 0.0142 0.0082 0.0231 ( 1891 PWs) bands (ev): -20.1318 -20.1318 -6.6414 -6.6414 -4.6308 -4.6308 -4.5840 -4.5840 -4.4142 -4.4142 5.7599 5.7599 5.8958 5.8958 5.9057 5.9057 9.5171 9.5171 9.7474 9.7474 9.7571 9.7571 9.8199 9.8199 k = 0.0071 0.0041 0.0116 ( 1895 PWs) bands (ev): -20.1319 -20.1319 -6.6401 -6.6401 -4.5984 -4.5984 -4.5837 -4.5837 -4.4483 -4.4483 5.7676 5.7676 5.9076 5.9076 5.9101 5.9101 9.5014 9.5014 9.7471 9.7471 9.7495 9.7495 9.8150 9.8150 k = 0.0000 0.0000 0.0000 ( 1893 PWs) bands (ev): -20.1320 -20.1320 -6.6396 -6.6396 -4.5836 -4.5836 -4.5836 -4.5836 -4.4636 -4.4636 5.7701 5.7701 5.9116 5.9116 5.9116 5.9116 9.4960 9.4960 9.7469 9.7469 9.7469 9.7469 9.8135 9.8135 k = 0.0000 0.0000 0.0000 ( 1893 PWs) bands (ev): -20.1320 -20.1320 -6.6396 -6.6396 -4.5836 -4.5836 -4.5836 -4.5836 -4.4636 -4.4636 5.7701 5.7701 5.9116 5.9116 5.9116 5.9116 9.4960 9.4960 9.7469 9.7469 9.7469 9.7469 9.8135 9.8135 k = 0.0116 0.0067 0.0047 ( 1893 PWs) bands (ev): -20.1319 -20.1319 -6.6401 -6.6401 -4.5986 -4.5986 -4.5837 -4.5837 -4.4481 -4.4481 5.7676 5.7676 5.9081 5.9081 5.9095 5.9095 9.5014 9.5014 9.7477 9.7477 9.7490 9.7490 9.8150 9.8150 k = 0.0233 0.0134 0.0095 ( 1892 PWs) bands (ev): -20.1318 -20.1318 -6.6414 -6.6414 -4.6314 -4.6314 -4.5839 -4.5839 -4.4138 -4.4138 5.7599 5.7599 5.8977 5.8977 5.9033 5.9033 9.5175 9.5175 9.7499 9.7499 9.7552 9.7552 9.8194 9.8194 k = 0.0349 0.0201 0.0142 ( 1892 PWs) bands (ev): -20.1315 -20.1315 -6.6437 -6.6437 -4.6699 -4.6699 -4.5841 -4.5841 -4.3727 -4.3727 5.7471 5.7471 5.8809 5.8809 5.8932 5.8932 9.5437 9.5437 9.7536 9.7536 9.7657 9.7657 9.8273 9.8273 k = 0.0465 0.0269 0.0190 ( 1883 PWs) bands (ev): -20.1310 -20.1310 -6.6469 -6.6469 -4.7101 -4.7101 -4.5845 -4.5845 -4.3288 -4.3288 5.7288 5.7288 5.8585 5.8585 5.8791 5.8791 9.5790 9.5790 9.7591 9.7591 9.7802 9.7802 9.8389 9.8389 k = 0.0581 0.0336 0.0237 ( 1883 PWs) bands (ev): -20.1305 -20.1305 -6.6509 -6.6509 -4.7506 -4.7506 -4.5850 -4.5850 -4.2837 -4.2837 5.7046 5.7046 5.8315 5.8315 5.8614 5.8614 9.6212 9.6212 9.7676 9.7676 9.7988 9.7988 9.8547 9.8547 k = 0.0698 0.0403 0.0285 ( 1877 PWs) bands (ev): -20.1299 -20.1299 -6.6559 -6.6559 -4.7908 -4.7908 -4.5856 -4.5856 -4.2379 -4.2379 5.6743 5.6743 5.8011 5.8011 5.8402 5.8402 9.6657 9.6657 9.7833 9.7833 9.8214 9.8214 9.8748 9.8748 k = 0.0814 0.0470 0.0332 ( 1877 PWs) bands (ev): -20.1291 -20.1291 -6.6617 -6.6617 -4.8305 -4.8305 -4.5863 -4.5863 -4.1917 -4.1917 5.6374 5.6374 5.7686 5.7686 5.8158 5.8158 9.7026 9.7026 9.8152 9.8152 9.8479 9.8479 9.8994 9.8994 k = 0.0930 0.0537 0.0380 ( 1874 PWs) bands (ev): -20.1283 -20.1283 -6.6683 -6.6683 -4.8693 -4.8693 -4.5871 -4.5871 -4.1453 -4.1453 5.5941 5.5941 5.7347 5.7347 5.7884 5.7884 9.7251 9.7251 9.8694 9.8694 9.8782 9.8782 9.9288 9.9288 k = 0.1047 0.0604 0.0427 ( 1874 PWs) bands (ev): -20.1273 -20.1273 -6.6757 -6.6757 -4.9073 -4.9073 -4.5879 -4.5879 -4.0989 -4.0989 5.5449 5.5449 5.7000 5.7000 5.7585 5.7585 9.7382 9.7382 9.9124 9.9124 9.9365 9.9365 9.9667 9.9667 k = 0.1163 0.0671 0.0475 ( 1880 PWs) bands (ev): -20.1263 -20.1263 -6.6839 -6.6839 -4.9442 -4.9442 -4.5889 -4.5889 -4.0525 -4.0525 5.4905 5.4905 5.6646 5.6646 5.7262 5.7262 9.7480 9.7480 9.9503 9.9503 9.9892 9.9892 10.0339 10.0339 k = 0.1279 0.0738 0.0522 ( 1880 PWs) bands (ev): -20.1252 -20.1252 -6.6929 -6.6929 -4.9801 -4.9801 -4.5899 -4.5899 -4.0065 -4.0065 5.4320 5.4320 5.6286 5.6286 5.6919 5.6919 9.7572 9.7572 9.9919 9.9919 10.0318 10.0318 10.1227 10.1227 k = 0.1395 0.0806 0.0570 ( 1883 PWs) bands (ev): -20.1239 -20.1239 -6.7026 -6.7026 -5.0148 -5.0148 -4.5911 -4.5911 -3.9607 -3.9607 5.3701 5.3701 5.5918 5.5918 5.6560 5.6560 9.7673 9.7673 10.0370 10.0370 10.0763 10.0763 10.2194 10.2194 k = 0.1512 0.0873 0.0617 ( 1877 PWs) bands (ev): -20.1226 -20.1226 -6.7129 -6.7129 -5.0484 -5.0484 -4.5923 -4.5923 -3.9153 -3.9153 5.3057 5.3057 5.5544 5.5544 5.6186 5.6186 9.7787 9.7787 10.0857 10.0857 10.1241 10.1241 10.3214 10.3214 k = 0.1628 0.0940 0.0665 ( 1877 PWs) bands (ev): -20.1213 -20.1213 -6.7238 -6.7238 -5.0807 -5.0807 -4.5935 -4.5935 -3.8705 -3.8705 5.2395 5.2395 5.5165 5.5165 5.5802 5.5802 9.7921 9.7921 10.1378 10.1378 10.1753 10.1753 10.4275 10.4275 k = 0.1744 0.1007 0.0712 ( 1877 PWs) bands (ev): -20.1199 -20.1199 -6.7353 -6.7353 -5.1118 -5.1118 -4.5948 -4.5948 -3.8262 -3.8262 5.1720 5.1720 5.4782 5.4782 5.5410 5.5410 9.8078 9.8078 10.1933 10.1933 10.2298 10.2298 10.5368 10.5368 k = 0.1860 0.1074 0.0760 ( 1883 PWs) bands (ev): -20.1184 -20.1184 -6.7474 -6.7474 -5.1417 -5.1417 -4.5962 -4.5962 -3.7826 -3.7826 5.1039 5.1039 5.4396 5.4396 5.5012 5.5012 9.8260 9.8260 10.2522 10.2522 10.2878 10.2878 10.6487 10.6487 k = 0.1977 0.1141 0.0807 ( 1901 PWs) bands (ev): -20.1169 -20.1169 -6.7598 -6.7598 -5.1702 -5.1702 -4.5976 -4.5976 -3.7397 -3.7397 5.0355 5.0355 5.4009 5.4009 5.4612 5.4612 9.8471 9.8471 10.3142 10.3142 10.3491 10.3491 10.7622 10.7622 k = 0.2093 0.1208 0.0854 ( 1895 PWs) bands (ev): -20.1153 -20.1153 -6.7726 -6.7726 -5.1975 -5.1975 -4.5990 -4.5990 -3.6977 -3.6977 4.9672 4.9672 5.3624 5.3624 5.4211 5.4211 9.8711 9.8711 10.3794 10.3794 10.4136 10.4136 10.8767 10.8767 k = 0.2209 0.1276 0.0902 ( 1895 PWs) bands (ev): -20.1137 -20.1137 -6.7858 -6.7858 -5.2235 -5.2235 -4.6004 -4.6004 -3.6566 -3.6566 4.8995 4.8995 5.3240 5.3240 5.3812 5.3812 9.8982 9.8982 10.4477 10.4477 10.4813 10.4813 10.9914 10.9914 k = 0.2326 0.1343 0.0949 ( 1889 PWs) bands (ev): -20.1121 -20.1121 -6.7992 -6.7992 -5.2482 -5.2482 -4.6019 -4.6019 -3.6165 -3.6165 4.8326 4.8326 5.2861 5.2861 5.3416 5.3416 9.9286 9.9286 10.5190 10.5190 10.5521 10.5521 11.1054 11.1054 k = 0.2442 0.1410 0.0997 ( 1889 PWs) bands (ev): -20.1104 -20.1104 -6.8127 -6.8127 -5.2716 -5.2716 -4.6034 -4.6034 -3.5775 -3.5775 4.7668 4.7668 5.2488 5.2488 5.3027 5.3027 9.9624 9.9624 10.5931 10.5931 10.6258 10.6258 11.2178 11.2178 k = 0.2558 0.1477 0.1044 ( 1886 PWs) bands (ev): -20.1088 -20.1088 -6.8264 -6.8264 -5.2938 -5.2938 -4.6049 -4.6049 -3.5395 -3.5395 4.7024 4.7024 5.2122 5.2122 5.2644 5.2644 9.9996 9.9996 10.6699 10.6699 10.7023 10.7023 11.3277 11.3277 k = 0.2674 0.1544 0.1092 ( 1880 PWs) bands (ev): -20.1071 -20.1071 -6.8400 -6.8400 -5.3147 -5.3147 -4.6063 -4.6063 -3.5028 -3.5028 4.6397 4.6397 5.1765 5.1765 5.2271 5.2271 10.0403 10.0403 10.7492 10.7492 10.7816 10.7816 11.4340 11.4340 k = 0.2791 0.1611 0.1139 ( 1880 PWs) bands (ev): -20.1055 -20.1055 -6.8536 -6.8536 -5.3344 -5.3344 -4.6078 -4.6078 -3.4674 -3.4674 4.5787 4.5787 5.1418 5.1418 5.1908 5.1908 10.0846 10.0846 10.8309 10.8309 10.8633 10.8633 11.5355 11.5355 k = 0.2907 0.1678 0.1187 ( 1886 PWs) bands (ev): -20.1039 -20.1039 -6.8670 -6.8670 -5.3528 -5.3528 -4.6092 -4.6092 -3.4333 -3.4333 4.5198 4.5198 5.1083 5.1083 5.1557 5.1557 10.1324 10.1324 10.9149 10.9149 10.9474 10.9474 11.6310 11.6310 k = 0.3023 0.1745 0.1234 ( 1892 PWs) bands (ev): -20.1023 -20.1023 -6.8803 -6.8803 -5.3701 -5.3701 -4.6106 -4.6106 -3.4006 -3.4006 4.4632 4.4632 5.0759 5.0759 5.1218 5.1218 10.1839 10.1839 11.0007 11.0007 11.0337 11.0337 11.7191 11.7191 k = 0.3140 0.1813 0.1282 ( 1892 PWs) bands (ev): -20.1008 -20.1008 -6.8932 -6.8932 -5.3863 -5.3863 -4.6120 -4.6120 -3.3694 -3.3694 4.4089 4.4089 5.0450 5.0450 5.0894 5.0894 10.2388 10.2388 11.0883 11.0883 11.1218 11.1218 11.7985 11.7985 k = 0.3256 0.1880 0.1329 ( 1886 PWs) bands (ev): -20.0993 -20.0993 -6.9057 -6.9057 -5.4012 -5.4012 -4.6133 -4.6133 -3.3398 -3.3398 4.3572 4.3572 5.0154 5.0154 5.0585 5.0585 10.2972 10.2972 11.1772 11.1772 11.2116 11.2116 11.8678 11.8678 k = 0.3372 0.1947 0.1377 ( 1886 PWs) bands (ev): -20.0978 -20.0978 -6.9179 -6.9179 -5.4151 -5.4151 -4.6146 -4.6146 -3.3117 -3.3117 4.3081 4.3081 4.9875 4.9875 5.0292 5.0292 10.3591 10.3591 11.2672 11.2672 11.3025 11.3025 11.9256 11.9256 k = 0.3488 0.2014 0.1424 ( 1886 PWs) bands (ev): -20.0965 -20.0965 -6.9295 -6.9295 -5.4279 -5.4279 -4.6158 -4.6158 -3.2853 -3.2853 4.2619 4.2619 4.9611 4.9611 5.0016 5.0016 10.4243 10.4243 11.3577 11.3577 11.3943 11.3943 11.9709 11.9709 k = 0.3605 0.2081 0.1472 ( 1886 PWs) bands (ev): -20.0951 -20.0951 -6.9405 -6.9405 -5.4396 -5.4396 -4.6170 -4.6170 -3.2606 -3.2606 4.2186 4.2186 4.9364 4.9364 4.9758 4.9758 10.4927 10.4927 11.4483 11.4483 11.4864 11.4864 12.0027 12.0027 k = 0.3721 0.2148 0.1519 ( 1886 PWs) bands (ev): -20.0939 -20.0939 -6.9509 -6.9509 -5.4503 -5.4503 -4.6181 -4.6181 -3.2377 -3.2377 4.1784 4.1784 4.9134 4.9134 4.9518 4.9518 10.5642 10.5642 11.5383 11.5383 11.5783 11.5783 12.0206 12.0206 k = 0.3837 0.2215 0.1567 ( 1883 PWs) bands (ev): -20.0928 -20.0928 -6.9606 -6.9606 -5.4600 -5.4600 -4.6191 -4.6191 -3.2166 -3.2166 4.1413 4.1413 4.8923 4.8923 4.9297 4.9297 10.6385 10.6385 11.6270 11.6270 11.6692 11.6692 12.0243 12.0243 k = 0.3953 0.2283 0.1614 ( 1877 PWs) bands (ev): -20.0917 -20.0917 -6.9695 -6.9695 -5.4687 -5.4687 -4.6200 -4.6200 -3.1974 -3.1974 4.1075 4.1075 4.8731 4.8731 4.9096 4.9096 10.7156 10.7156 11.7136 11.7136 11.7582 11.7582 12.0143 12.0143 k = 0.4070 0.2350 0.1661 ( 1883 PWs) bands (ev): -20.0907 -20.0907 -6.9776 -6.9776 -5.4764 -5.4764 -4.6209 -4.6209 -3.1800 -3.1800 4.0770 4.0770 4.8557 4.8557 4.8914 4.8914 10.7951 10.7951 11.7970 11.7970 11.8442 11.8442 11.9913 11.9913 k = 0.4186 0.2417 0.1709 ( 1886 PWs) bands (ev): -20.0899 -20.0899 -6.9849 -6.9849 -5.4832 -5.4832 -4.6216 -4.6216 -3.1647 -3.1647 4.0499 4.0499 4.8403 4.8403 4.8753 4.8753 10.8768 10.8768 11.8761 11.8761 11.9248 11.9248 11.9576 11.9576 k = 0.4302 0.2484 0.1756 ( 1877 PWs) bands (ev): -20.0891 -20.0891 -6.9913 -6.9913 -5.4890 -5.4890 -4.6223 -4.6223 -3.1512 -3.1512 4.0263 4.0263 4.8269 4.8269 4.8613 4.8613 10.9604 10.9604 11.9090 11.9090 11.9496 11.9496 12.0040 12.0040 k = 0.4419 0.2551 0.1804 ( 1877 PWs) bands (ev): -20.0885 -20.0885 -6.9968 -6.9968 -5.4939 -5.4939 -4.6228 -4.6228 -3.1398 -3.1398 4.0063 4.0063 4.8154 4.8154 4.8493 4.8493 11.0454 11.0454 11.8539 11.8539 12.0158 12.0158 12.0732 12.0732 k = 0.4535 0.2618 0.1851 ( 1883 PWs) bands (ev): -20.0879 -20.0879 -7.0013 -7.0013 -5.4979 -5.4979 -4.6233 -4.6233 -3.1305 -3.1305 3.9898 3.9898 4.8061 4.8061 4.8395 4.8395 11.1314 11.1314 11.7906 11.7906 12.0732 12.0732 12.1337 12.1337 k = 0.4651 0.2685 0.1899 ( 1883 PWs) bands (ev): -20.0875 -20.0875 -7.0048 -7.0048 -5.5010 -5.5010 -4.6237 -4.6237 -3.1232 -3.1232 3.9769 3.9769 4.7988 4.7988 4.8319 4.8319 11.2178 11.2178 11.7209 11.7209 12.1201 12.1201 12.1834 12.1834 k = 0.4767 0.2752 0.1946 ( 1892 PWs) bands (ev): -20.0872 -20.0872 -7.0073 -7.0073 -5.5032 -5.5032 -4.6239 -4.6239 -3.1179 -3.1179 3.9677 3.9677 4.7935 4.7935 4.8264 4.8264 11.3035 11.3035 11.6465 11.6465 12.1550 12.1550 12.2205 12.2205 k = 0.4884 0.2820 0.1994 ( 1892 PWs) bands (ev): -20.0870 -20.0870 -7.0089 -7.0089 -5.5045 -5.5045 -4.6241 -4.6241 -3.1148 -3.1148 3.9622 3.9622 4.7904 4.7904 4.8231 4.8231 11.3863 11.3863 11.5703 11.5703 12.1765 12.1765 12.2435 12.2435 k = 0.5000 0.2887 0.2041 ( 1892 PWs) bands (ev): -20.0870 -20.0870 -7.0094 -7.0094 -5.5050 -5.5050 -4.6241 -4.6241 -3.1137 -3.1137 3.9603 3.9603 4.7893 4.7893 4.8221 4.8221 11.4421 11.4421 11.5166 11.5166 12.1838 12.1838 12.2513 12.2513 k = 0.5000 0.2887 0.2041 ( 1892 PWs) bands (ev): -20.0870 -20.0870 -7.0094 -7.0094 -5.5050 -5.5050 -4.6241 -4.6241 -3.1137 -3.1137 3.9603 3.9603 4.7893 4.7893 4.8221 4.8221 11.4421 11.4421 11.5166 11.5166 12.1838 12.1838 12.2513 12.2513 k = 0.5040 0.2770 0.2107 ( 1892 PWs) bands (ev): -20.0870 -20.0870 -7.0092 -7.0092 -5.5048 -5.5048 -4.6246 -4.6246 -3.1149 -3.1149 3.9621 3.9621 4.7903 4.7903 4.8229 4.8229 11.4398 11.4398 11.5070 11.5070 12.1881 12.1881 12.2563 12.2563 k = 0.5081 0.2654 0.2173 ( 1892 PWs) bands (ev): -20.0869 -20.0869 -7.0085 -7.0085 -5.5044 -5.5044 -4.6260 -4.6260 -3.1185 -3.1185 3.9676 3.9676 4.7932 4.7932 4.8256 4.8256 11.4324 11.4324 11.4802 11.4802 12.1966 12.1966 12.2742 12.2742 k = 0.5121 0.2538 0.2239 ( 1889 PWs) bands (ev): -20.0867 -20.0867 -7.0073 -7.0073 -5.5036 -5.5036 -4.6282 -4.6282 -3.1244 -3.1244 3.9765 3.9765 4.7979 4.7979 4.8301 4.8301 11.4163 11.4163 11.4435 11.4435 12.2021 12.2021 12.3087 12.3087 k = 0.5161 0.2421 0.2305 ( 1887 PWs) bands (ev): -20.0866 -20.0866 -7.0057 -7.0057 -5.5025 -5.5025 -4.6314 -4.6314 -3.1326 -3.1326 3.9890 3.9890 4.8043 4.8043 4.8365 4.8365 11.3743 11.3743 11.4182 11.4182 12.2035 12.2035 12.3570 12.3570 k = 0.5202 0.2305 0.2370 ( 1883 PWs) bands (ev): -20.0863 -20.0863 -7.0037 -7.0037 -5.5011 -5.5011 -4.6354 -4.6354 -3.1431 -3.1431 4.0049 4.0049 4.8122 4.8122 4.8450 4.8450 11.3139 11.3139 11.4007 11.4007 12.2027 12.2027 12.4141 12.4141 k = 0.5242 0.2188 0.2436 ( 1883 PWs) bands (ev): -20.0861 -20.0861 -7.0012 -7.0012 -5.4994 -5.4994 -4.6403 -4.6403 -3.1557 -3.1557 4.0239 4.0239 4.8214 4.8214 4.8556 4.8556 11.2454 11.2454 11.3832 11.3832 12.2006 12.2006 12.4761 12.4761 k = 0.5282 0.2072 0.2502 ( 1878 PWs) bands (ev): -20.0857 -20.0857 -6.9984 -6.9984 -5.4973 -5.4973 -4.6460 -4.6460 -3.1704 -3.1704 4.0461 4.0461 4.8317 4.8317 4.8685 4.8685 11.1717 11.1717 11.3656 11.3656 12.1982 12.1982 12.5402 12.5402 k = 0.5323 0.1956 0.2568 ( 1880 PWs) bands (ev): -20.0854 -20.0854 -6.9952 -6.9952 -5.4948 -5.4948 -4.6525 -4.6525 -3.1871 -3.1871 4.0711 4.0711 4.8430 4.8430 4.8836 4.8836 11.0939 11.0939 11.3482 11.3482 12.1957 12.1957 12.6040 12.6040 k = 0.5363 0.1839 0.2634 ( 1876 PWs) bands (ev): -20.0850 -20.0850 -6.9917 -6.9917 -5.4918 -5.4918 -4.6597 -4.6597 -3.2055 -3.2055 4.0989 4.0989 4.8552 4.8552 4.9009 4.9009 11.0129 11.0129 11.3319 11.3319 12.1937 12.1937 12.6651 12.6651 k = 0.5403 0.1723 0.2700 ( 1878 PWs) bands (ev): -20.0845 -20.0845 -6.9879 -6.9879 -5.4884 -5.4884 -4.6676 -4.6676 -3.2257 -3.2257 4.1290 4.1290 4.8683 4.8683 4.9203 4.9203 10.9293 10.9293 11.3173 11.3173 12.1924 12.1924 12.7214 12.7214 k = 0.5444 0.1606 0.2766 ( 1875 PWs) bands (ev): -20.0840 -20.0840 -6.9839 -6.9839 -5.4846 -5.4846 -4.6762 -4.6762 -3.2475 -3.2475 4.1614 4.1614 4.8822 4.8822 4.9415 4.9415 10.8437 10.8437 11.3049 11.3049 12.1922 12.1922 12.7704 12.7704 k = 0.5484 0.1490 0.2831 ( 1877 PWs) bands (ev): -20.0835 -20.0835 -6.9796 -6.9796 -5.4802 -5.4802 -4.6853 -4.6853 -3.2707 -3.2707 4.1958 4.1958 4.8970 4.8970 4.9644 4.9644 10.7564 10.7564 11.2952 11.2952 12.1934 12.1934 12.8098 12.8098 k = 0.5524 0.1374 0.2897 ( 1875 PWs) bands (ev): -20.0830 -20.0830 -6.9751 -6.9751 -5.4753 -5.4753 -4.6950 -4.6950 -3.2952 -3.2952 4.2318 4.2318 4.9126 4.9126 4.9887 4.9887 10.6679 10.6679 11.2886 11.2886 12.1960 12.1960 12.8376 12.8376 k = 0.5565 0.1257 0.2963 ( 1873 PWs) bands (ev): -20.0824 -20.0824 -6.9705 -6.9705 -5.4698 -5.4698 -4.7051 -4.7051 -3.3208 -3.3208 4.2693 4.2693 4.9290 4.9290 5.0143 5.0143 10.5786 10.5786 11.2856 11.2856 12.2005 12.2005 12.8525 12.8525 k = 0.5605 0.1141 0.3029 ( 1871 PWs) bands (ev): -20.0819 -20.0819 -6.9659 -6.9659 -5.4637 -5.4637 -4.7157 -4.7157 -3.3473 -3.3473 4.3080 4.3080 4.9461 4.9461 5.0408 5.0408 10.4887 10.4887 11.2863 11.2863 12.2070 12.2070 12.8544 12.8544 k = 0.5645 0.1024 0.3095 ( 1869 PWs) bands (ev): -20.0813 -20.0813 -6.9611 -6.9611 -5.4570 -5.4570 -4.7266 -4.7266 -3.3747 -3.3747 4.3476 4.3476 4.9640 4.9640 5.0681 5.0681 10.3987 10.3987 11.2911 11.2911 12.2156 12.2156 12.8440 12.8440 k = 0.5685 0.0908 0.3161 ( 1871 PWs) bands (ev): -20.0807 -20.0807 -6.9564 -6.9564 -5.4496 -5.4496 -4.7378 -4.7378 -3.4027 -3.4027 4.3880 4.3880 4.9825 4.9825 5.0959 5.0959 10.3088 10.3088 11.2999 11.2999 12.2265 12.2265 12.8234 12.8234 k = 0.5726 0.0792 0.3226 ( 1867 PWs) bands (ev): -20.0801 -20.0801 -6.9517 -6.9517 -5.4416 -5.4416 -4.7491 -4.7491 -3.4312 -3.4312 4.4287 4.4287 5.0016 5.0016 5.1239 5.1239 10.2193 10.2193 11.3130 11.3130 12.2398 12.2398 12.7948 12.7948 k = 0.5766 0.0675 0.3292 ( 1869 PWs) bands (ev): -20.0795 -20.0795 -6.9470 -6.9470 -5.4330 -5.4330 -4.7606 -4.7606 -3.4601 -3.4601 4.4698 4.4698 5.0212 5.0212 5.1517 5.1517 10.1304 10.1304 11.3305 11.3305 12.2554 12.2554 12.7608 12.7608 k = 0.5806 0.0559 0.3358 ( 1869 PWs) bands (ev): -20.0789 -20.0789 -6.9425 -6.9425 -5.4237 -5.4237 -4.7721 -4.7721 -3.4891 -3.4891 4.5109 4.5109 5.0413 5.0413 5.1791 5.1791 10.0424 10.0424 11.3523 11.3523 12.2736 12.2736 12.7239 12.7239 k = 0.5847 0.0442 0.3424 ( 1867 PWs) bands (ev): -20.0784 -20.0784 -6.9381 -6.9381 -5.4138 -5.4138 -4.7835 -4.7835 -3.5182 -3.5182 4.5519 4.5519 5.0618 5.0618 5.2057 5.2057 9.9554 9.9554 11.3785 11.3785 12.2941 12.2941 12.6863 12.6863 k = 0.5887 0.0326 0.3490 ( 1867 PWs) bands (ev): -20.0778 -20.0778 -6.9339 -6.9339 -5.4033 -5.4033 -4.7948 -4.7948 -3.5472 -3.5472 4.5926 4.5926 5.0827 5.0827 5.2312 5.2312 9.8697 9.8697 11.4089 11.4089 12.3168 12.3168 12.6499 12.6499 k = 0.5927 0.0210 0.3556 ( 1865 PWs) bands (ev): -20.0773 -20.0773 -6.9299 -6.9299 -5.3922 -5.3922 -4.8058 -4.8058 -3.5759 -3.5759 4.6329 4.6329 5.1038 5.1038 5.2553 5.2553 9.7854 9.7854 11.4434 11.4434 12.3414 12.3414 12.6165 12.6165 k = 0.5968 0.0093 0.3622 ( 1873 PWs) bands (ev): -20.0768 -20.0768 -6.9261 -6.9261 -5.3807 -5.3807 -4.8164 -4.8164 -3.6043 -3.6043 4.6726 4.6726 5.1251 5.1251 5.2776 5.2776 9.7028 9.7028 11.4819 11.4819 12.3674 12.3674 12.5878 12.5878 k = 0.6008-0.0023 0.3687 ( 1875 PWs) bands (ev): -20.0763 -20.0763 -6.9225 -6.9225 -5.3688 -5.3688 -4.8265 -4.8265 -3.6321 -3.6321 4.7117 4.7117 5.1466 5.1466 5.2978 5.2978 9.6219 9.6219 11.5242 11.5242 12.3935 12.3935 12.5659 12.5659 k = 0.6048-0.0140 0.3753 ( 1875 PWs) bands (ev): -20.0759 -20.0759 -6.9191 -6.9191 -5.3566 -5.3566 -4.8360 -4.8360 -3.6593 -3.6593 4.7500 4.7500 5.1681 5.1681 5.3157 5.3157 9.5429 9.5429 11.5700 11.5700 12.4175 12.4175 12.5536 12.5536 k = 0.6089-0.0256 0.3819 ( 1874 PWs) bands (ev): -20.0755 -20.0755 -6.9160 -6.9160 -5.3443 -5.3443 -4.8448 -4.8448 -3.6857 -3.6857 4.7875 4.7875 5.1896 5.1896 5.3311 5.3311 9.4660 9.4660 11.6190 11.6190 12.4362 12.4362 12.5545 12.5545 k = 0.6129-0.0372 0.3885 ( 1875 PWs) bands (ev): -20.0752 -20.0752 -6.9131 -6.9131 -5.3319 -5.3319 -4.8527 -4.8527 -3.7112 -3.7112 4.8241 4.8241 5.2109 5.2109 5.3437 5.3437 9.3912 9.3912 11.6706 11.6706 12.4479 12.4479 12.5704 12.5704 k = 0.6169-0.0489 0.3951 ( 1879 PWs) bands (ev): -20.0749 -20.0749 -6.9105 -6.9105 -5.3197 -5.3197 -4.8596 -4.8596 -3.7357 -3.7357 4.8597 4.8597 5.2319 5.2319 5.3536 5.3536 9.3187 9.3187 11.7245 11.7245 12.4556 12.4556 12.5980 12.5980 k = 0.6210-0.0605 0.4017 ( 1878 PWs) bands (ev): -20.0747 -20.0747 -6.9081 -6.9081 -5.3078 -5.3078 -4.8653 -4.8653 -3.7590 -3.7590 4.8942 4.8942 5.2524 5.2524 5.3609 5.3609 9.2486 9.2486 11.7800 11.7800 12.4636 12.4636 12.6325 12.6325 k = 0.6250-0.0722 0.4082 ( 1878 PWs) bands (ev): -20.0746 -20.0746 -6.9059 -6.9059 -5.2965 -5.2965 -4.8698 -4.8698 -3.7811 -3.7811 4.9275 4.9275 5.2720 5.2720 5.3658 5.3658 9.1810 9.1810 11.8363 11.8363 12.4743 12.4743 12.6706 12.6706 k = 0.6250-0.0722 0.4082 ( 1878 PWs) bands (ev): -20.0746 -20.0746 -6.9059 -6.9059 -5.2965 -5.2965 -4.8698 -4.8698 -3.7811 -3.7811 4.9275 4.9275 5.2720 5.2720 5.3658 5.3658 9.1810 9.1810 11.8363 11.8363 12.4743 12.4743 12.6706 12.6706 k = 0.6181-0.0682 0.4196 ( 1878 PWs) bands (ev): -20.0745 -20.0745 -6.9059 -6.9059 -5.2962 -5.2962 -4.8705 -4.8705 -3.7807 -3.7807 4.9259 4.9259 5.2728 5.2728 5.3666 5.3666 9.1844 9.1844 11.8199 11.8199 12.4730 12.4730 12.6832 12.6832 k = 0.6111-0.0642 0.4309 ( 1872 PWs) bands (ev): -20.0745 -20.0745 -6.9058 -6.9058 -5.2954 -5.2954 -4.8727 -4.8727 -3.7796 -3.7796 4.9212 4.9212 5.2750 5.2750 5.3690 5.3690 9.1947 9.1947 11.7739 11.7739 12.4676 12.4676 12.7193 12.7193 k = 0.6042-0.0601 0.4423 ( 1868 PWs) bands (ev): -20.0745 -20.0745 -6.9057 -6.9057 -5.2941 -5.2941 -4.8762 -4.8762 -3.7778 -3.7778 4.9136 4.9136 5.2783 5.2783 5.3729 5.3729 9.2117 9.2117 11.7057 11.7057 12.4564 12.4564 12.7732 12.7732 k = 0.5972-0.0561 0.4536 ( 1873 PWs) bands (ev): -20.0744 -20.0744 -6.9056 -6.9056 -5.2924 -5.2924 -4.8810 -4.8810 -3.7755 -3.7755 4.9038 4.9038 5.2824 5.2824 5.3785 5.3785 9.2354 9.2354 11.6222 11.6222 12.4394 12.4394 12.8382 12.8382 k = 0.5903-0.0521 0.4649 ( 1875 PWs) bands (ev): -20.0744 -20.0744 -6.9054 -6.9054 -5.2901 -5.2901 -4.8870 -4.8870 -3.7725 -3.7725 4.8922 4.8922 5.2868 5.2868 5.3854 5.3854 9.2658 9.2658 11.5289 11.5289 12.4174 12.4174 12.9079 12.9079 k = 0.5833-0.0481 0.4763 ( 1871 PWs) bands (ev): -20.0743 -20.0743 -6.9053 -6.9053 -5.2875 -5.2875 -4.8939 -4.8939 -3.7692 -3.7692 4.8793 4.8793 5.2912 5.2912 5.3934 5.3934 9.3025 9.3025 11.4292 11.4292 12.3917 12.3917 12.9667 12.9667 k = 0.5764-0.0441 0.4876 ( 1877 PWs) bands (ev): -20.0742 -20.0742 -6.9051 -6.9051 -5.2845 -5.2845 -4.9017 -4.9017 -3.7655 -3.7655 4.8658 4.8658 5.2955 5.2955 5.4023 5.4023 9.3455 9.3455 11.3256 11.3256 12.3638 12.3638 12.9499 12.9499 k = 0.5694-0.0401 0.4990 ( 1877 PWs) bands (ev): -20.0741 -20.0741 -6.9049 -6.9049 -5.2812 -5.2812 -4.9100 -4.9100 -3.7616 -3.7616 4.8520 4.8520 5.2995 5.2995 5.4116 5.4116 9.3945 9.3945 11.2195 11.2195 12.3350 12.3350 12.9231 12.9231 k = 0.5625-0.0361 0.5103 ( 1869 PWs) bands (ev): -20.0740 -20.0740 -6.9047 -6.9047 -5.2776 -5.2776 -4.9187 -4.9187 -3.7576 -3.7576 4.8384 4.8384 5.3033 5.3033 5.4210 5.4210 9.4494 9.4494 11.1120 11.1120 12.3068 12.3068 12.8984 12.8984 k = 0.5556-0.0321 0.5217 ( 1875 PWs) bands (ev): -20.0739 -20.0739 -6.9045 -6.9045 -5.2740 -5.2740 -4.9276 -4.9276 -3.7537 -3.7537 4.8253 4.8253 5.3068 5.3068 5.4301 5.4301 9.5098 9.5098 11.0039 11.0039 12.2803 12.2803 12.8759 12.8759 k = 0.5486-0.0281 0.5330 ( 1876 PWs) bands (ev): -20.0738 -20.0738 -6.9043 -6.9043 -5.2703 -5.2703 -4.9363 -4.9363 -3.7499 -3.7499 4.8130 4.8130 5.3102 5.3102 5.4386 5.4386 9.5757 9.5757 10.8958 10.8958 12.2564 12.2564 12.8555 12.8555 k = 0.5417-0.0241 0.5443 ( 1878 PWs) bands (ev): -20.0737 -20.0737 -6.9042 -6.9042 -5.2667 -5.2667 -4.9446 -4.9446 -3.7464 -3.7464 4.8018 4.8018 5.3133 5.3133 5.4461 5.4461 9.6467 9.6467 10.7882 10.7882 12.2360 12.2360 12.8368 12.8368 k = 0.5347-0.0200 0.5557 ( 1878 PWs) bands (ev): -20.0736 -20.0736 -6.9040 -6.9040 -5.2633 -5.2633 -4.9523 -4.9523 -3.7433 -3.7433 4.7919 4.7919 5.3163 5.3163 5.4526 5.4526 9.7225 9.7225 10.6814 10.6814 12.2193 12.2193 12.8200 12.8200 k = 0.5278-0.0160 0.5670 ( 1874 PWs) bands (ev): -20.0735 -20.0735 -6.9039 -6.9039 -5.2603 -5.2603 -4.9590 -4.9590 -3.7406 -3.7406 4.7836 4.7836 5.3190 5.3190 5.4578 5.4578 9.8029 9.8029 10.5757 10.5757 12.2067 12.2067 12.8050 12.8050 k = 0.5208-0.0120 0.5784 ( 1876 PWs) bands (ev): -20.0734 -20.0734 -6.9038 -6.9038 -5.2578 -5.2578 -4.9645 -4.9645 -3.7385 -3.7385 4.7769 4.7769 5.3213 5.3213 5.4617 5.4617 9.8877 9.8877 10.4713 10.4713 12.1980 12.1980 12.7921 12.7921 k = 0.5139-0.0080 0.5897 ( 1876 PWs) bands (ev): -20.0733 -20.0733 -6.9038 -6.9038 -5.2559 -5.2559 -4.9687 -4.9687 -3.7369 -3.7369 4.7720 4.7720 5.3233 5.3233 5.4643 5.4643 9.9765 9.9765 10.3686 10.3686 12.1928 12.1928 12.7819 12.7819 k = 0.5069-0.0040 0.6010 ( 1886 PWs) bands (ev): -20.0733 -20.0733 -6.9038 -6.9038 -5.2548 -5.2548 -4.9713 -4.9713 -3.7359 -3.7359 4.7690 4.7690 5.3246 5.3246 5.4657 5.4657 10.0687 10.0687 10.2682 10.2682 12.1905 12.1905 12.7750 12.7750 k = 0.5000 0.0000 0.6124 ( 1888 PWs) bands (ev): -20.0733 -20.0733 -6.9038 -6.9038 -5.2544 -5.2544 -4.9721 -4.9721 -3.7356 -3.7356 4.7680 4.7680 5.3251 5.3251 5.4661 5.4661 10.1488 10.1488 10.1854 10.1854 12.1900 12.1900 12.7724 12.7724 k = 0.5000 0.0000 0.6124 ( 1888 PWs) bands (ev): -20.0733 -20.0733 -6.9038 -6.9038 -5.2544 -5.2544 -4.9721 -4.9721 -3.7356 -3.7356 4.7680 4.7680 5.3251 5.3251 5.4661 5.4661 10.1488 10.1488 10.1854 10.1854 12.1900 12.1900 12.7724 12.7724 k = 0.5000 0.0082 0.6007 ( 1884 PWs) bands (ev): -20.0733 -20.0733 -6.9039 -6.9039 -5.2560 -5.2560 -4.9704 -4.9704 -3.7343 -3.7343 4.7668 4.7668 5.3238 5.3238 5.4644 5.4644 10.1504 10.1504 10.1870 10.1870 12.1927 12.1927 12.7760 12.7760 k = 0.5000 0.0165 0.5890 ( 1878 PWs) bands (ev): -20.0734 -20.0734 -6.9044 -6.9044 -5.2608 -5.2608 -4.9654 -4.9654 -3.7306 -3.7306 4.7632 4.7632 5.3200 5.3200 5.4593 5.4593 10.1553 10.1553 10.1919 10.1919 12.2010 12.2010 12.7866 12.7866 k = 0.5000 0.0247 0.5774 ( 1876 PWs) bands (ev): -20.0735 -20.0735 -6.9053 -6.9053 -5.2683 -5.2683 -4.9576 -4.9576 -3.7243 -3.7243 4.7572 4.7572 5.3135 5.3135 5.4508 5.4508 10.1633 10.1633 10.2003 10.2003 12.2147 12.2147 12.8040 12.8040 k = 0.5000 0.0330 0.5657 ( 1880 PWs) bands (ev): -20.0737 -20.0737 -6.9065 -6.9065 -5.2781 -5.2781 -4.9473 -4.9473 -3.7156 -3.7156 4.7487 4.7487 5.3046 5.3046 5.4392 5.4392 10.1739 10.1739 10.2126 10.2126 12.2336 12.2336 12.8282 12.8282 k = 0.5000 0.0412 0.5541 ( 1876 PWs) bands (ev): -20.0740 -20.0740 -6.9080 -6.9080 -5.2895 -5.2895 -4.9352 -4.9352 -3.7046 -3.7046 4.7379 4.7379 5.2932 5.2932 5.4246 5.4246 10.1870 10.1870 10.2290 10.2290 12.2575 12.2575 12.8586 12.8586 k = 0.5000 0.0495 0.5424 ( 1874 PWs) bands (ev): -20.0743 -20.0743 -6.9099 -6.9099 -5.3021 -5.3021 -4.9218 -4.9218 -3.6913 -3.6913 4.7246 4.7246 5.2794 5.2794 5.4074 5.4074 10.2024 10.2024 10.2498 10.2498 12.2861 12.2861 12.8946 12.8946 k = 0.5000 0.0577 0.5307 ( 1868 PWs) bands (ev): -20.0746 -20.0746 -6.9121 -6.9121 -5.3155 -5.3155 -4.9074 -4.9074 -3.6758 -3.6758 4.7089 4.7089 5.2634 5.2634 5.3878 5.3878 10.2199 10.2199 10.2750 10.2750 12.3191 12.3191 12.9348 12.9348 k = 0.5000 0.0660 0.5191 ( 1868 PWs) bands (ev): -20.0750 -20.0750 -6.9146 -6.9146 -5.3292 -5.3292 -4.8924 -4.8924 -3.6583 -3.6583 4.6908 4.6908 5.2452 5.2452 5.3661 5.3661 10.2397 10.2397 10.3045 10.3045 12.3559 12.3559 12.9754 12.9754 k = 0.5000 0.0742 0.5074 ( 1870 PWs) bands (ev): -20.0754 -20.0754 -6.9175 -6.9175 -5.3430 -5.3430 -4.8771 -4.8771 -3.6390 -3.6390 4.6702 4.6702 5.2252 5.2252 5.3428 5.3428 10.2620 10.2620 10.3380 10.3380 12.3960 12.3960 13.0022 13.0022 k = 0.5000 0.0825 0.4957 ( 1872 PWs) bands (ev): -20.0759 -20.0759 -6.9206 -6.9206 -5.3566 -5.3566 -4.8617 -4.8617 -3.6178 -3.6178 4.6473 4.6473 5.2034 5.2034 5.3180 5.3180 10.2869 10.2869 10.3754 10.3754 12.4387 12.4387 12.9876 12.9876 k = 0.5000 0.0907 0.4841 ( 1868 PWs) bands (ev): -20.0764 -20.0764 -6.9241 -6.9241 -5.3699 -5.3699 -4.8462 -4.8462 -3.5952 -3.5952 4.6221 4.6221 5.1803 5.1803 5.2921 5.2921 10.3145 10.3145 10.4164 10.4164 12.4831 12.4831 12.9416 12.9416 k = 0.5000 0.0990 0.4724 ( 1874 PWs) bands (ev): -20.0769 -20.0769 -6.9278 -6.9278 -5.3827 -5.3827 -4.8309 -4.8309 -3.5711 -3.5711 4.5946 4.5946 5.1561 5.1561 5.2654 5.2654 10.3450 10.3450 10.4609 10.4609 12.5280 12.5280 12.8867 12.8867 k = 0.5000 0.1072 0.4607 ( 1874 PWs) bands (ev): -20.0775 -20.0775 -6.9318 -6.9318 -5.3950 -5.3950 -4.8159 -4.8159 -3.5459 -3.5459 4.5650 4.5650 5.1312 5.1312 5.2380 5.2380 10.3783 10.3783 10.5084 10.5084 12.5715 12.5715 12.8311 12.8311 k = 0.5000 0.1155 0.4491 ( 1874 PWs) bands (ev): -20.0780 -20.0780 -6.9360 -6.9360 -5.4066 -5.4066 -4.8011 -4.8011 -3.5197 -3.5197 4.5333 4.5333 5.1060 5.1060 5.2102 5.2102 10.4145 10.4145 10.5589 10.5589 12.6093 12.6093 12.7804 12.7804 k = 0.5000 0.1237 0.4374 ( 1876 PWs) bands (ev): -20.0786 -20.0786 -6.9404 -6.9404 -5.4175 -5.4175 -4.7867 -4.7867 -3.4928 -3.4928 4.4998 4.4998 5.0808 5.0808 5.1821 5.1821 10.4537 10.4537 10.6119 10.6119 12.6284 12.6284 12.7474 12.7474 k = 0.5000 0.1320 0.4257 ( 1874 PWs) bands (ev): -20.0792 -20.0792 -6.9450 -6.9450 -5.4277 -5.4277 -4.7727 -4.7727 -3.4654 -3.4654 4.4648 4.4648 5.0559 5.0559 5.1539 5.1539 10.4959 10.4959 10.6671 10.6671 12.6097 12.6097 12.7506 12.7506 k = 0.5000 0.1402 0.4141 ( 1868 PWs) bands (ev): -20.0798 -20.0798 -6.9497 -6.9497 -5.4372 -5.4372 -4.7592 -4.7592 -3.4376 -3.4376 4.4284 4.4284 5.0315 5.0315 5.1257 5.1257 10.5410 10.5410 10.7241 10.7241 12.5680 12.5680 12.7740 12.7740 k = 0.5000 0.1485 0.4024 ( 1868 PWs) bands (ev): -20.0804 -20.0804 -6.9545 -6.9545 -5.4459 -5.4459 -4.7461 -4.7461 -3.4097 -3.4097 4.3911 4.3911 5.0079 5.0079 5.0977 5.0977 10.5890 10.5890 10.7826 10.7826 12.5213 12.5213 12.7983 12.7983 k = 0.5000 0.1567 0.3908 ( 1876 PWs) bands (ev): -20.0811 -20.0811 -6.9594 -6.9594 -5.4538 -5.4538 -4.7334 -4.7334 -3.3820 -3.3820 4.3533 4.3533 4.9852 4.9852 5.0702 5.0702 10.6397 10.6397 10.8420 10.8420 12.4751 12.4751 12.8166 12.8166 k = 0.5000 0.1650 0.3791 ( 1870 PWs) bands (ev): -20.0817 -20.0817 -6.9642 -6.9642 -5.4611 -5.4611 -4.7213 -4.7213 -3.3546 -3.3546 4.3152 4.3152 4.9637 4.9637 5.0431 5.0431 10.6932 10.6932 10.9018 10.9018 12.4312 12.4312 12.8257 12.8257 k = 0.5000 0.1732 0.3674 ( 1872 PWs) bands (ev): -20.0823 -20.0823 -6.9690 -6.9690 -5.4677 -5.4677 -4.7098 -4.7098 -3.3278 -3.3278 4.2773 4.2773 4.9432 4.9432 5.0169 5.0169 10.7492 10.7492 10.9615 10.9615 12.3905 12.3905 12.8239 12.8239 k = 0.5000 0.1815 0.3558 ( 1878 PWs) bands (ev): -20.0828 -20.0828 -6.9738 -6.9738 -5.4735 -5.4735 -4.6988 -4.6988 -3.3017 -3.3017 4.2400 4.2400 4.9240 4.9240 4.9915 4.9915 10.8076 10.8076 11.0204 11.0204 12.3534 12.3534 12.8107 12.8107 k = 0.5000 0.1897 0.3441 ( 1880 PWs) bands (ev): -20.0834 -20.0834 -6.9784 -6.9784 -5.4788 -5.4788 -4.6884 -4.6884 -3.2767 -3.2767 4.2037 4.2037 4.9059 4.9059 4.9674 4.9674 10.8683 10.8683 11.0779 11.0779 12.3204 12.3204 12.7860 12.7860 k = 0.5000 0.1979 0.3324 ( 1874 PWs) bands (ev): -20.0839 -20.0839 -6.9828 -6.9828 -5.4835 -5.4835 -4.6787 -4.6787 -3.2528 -3.2528 4.1688 4.1688 4.8892 4.8892 4.9445 4.9445 10.9308 10.9308 11.1332 11.1332 12.2916 12.2916 12.7509 12.7509 k = 0.5000 0.2062 0.3208 ( 1874 PWs) bands (ev): -20.0844 -20.0844 -6.9870 -6.9870 -5.4876 -5.4876 -4.6697 -4.6697 -3.2304 -3.2304 4.1356 4.1356 4.8736 4.8736 4.9232 4.9232 10.9950 10.9950 11.1856 11.1856 12.2673 12.2673 12.7068 12.7068 k = 0.5000 0.2144 0.3091 ( 1876 PWs) bands (ev): -20.0849 -20.0849 -6.9910 -6.9910 -5.4912 -5.4912 -4.6614 -4.6614 -3.2094 -3.2094 4.1045 4.1045 4.8592 4.8592 4.9036 4.9036 11.0605 11.0605 11.2343 11.2343 12.2475 12.2475 12.6555 12.6555 k = 0.5000 0.2227 0.2974 ( 1880 PWs) bands (ev): -20.0853 -20.0853 -6.9946 -6.9946 -5.4943 -5.4943 -4.6538 -4.6538 -3.1902 -3.1902 4.0758 4.0758 4.8459 4.8459 4.8860 4.8860 11.1266 11.1266 11.2788 11.2788 12.2323 12.2323 12.5988 12.5988 k = 0.5000 0.2309 0.2858 ( 1882 PWs) bands (ev): -20.0857 -20.0857 -6.9979 -6.9979 -5.4969 -5.4969 -4.6470 -4.6470 -3.1729 -3.1729 4.0498 4.0498 4.8338 4.8338 4.8704 4.8704 11.1928 11.1928 11.3183 11.3183 12.2212 12.2212 12.5387 12.5387 k = 0.5000 0.2392 0.2741 ( 1882 PWs) bands (ev): -20.0860 -20.0860 -7.0009 -7.0009 -5.4991 -5.4991 -4.6411 -4.6411 -3.1576 -3.1576 4.0268 4.0268 4.8229 4.8229 4.8571 4.8571 11.2581 11.2581 11.3526 11.3526 12.2138 12.2138 12.4773 12.4773 k = 0.5000 0.2474 0.2624 ( 1882 PWs) bands (ev): -20.0863 -20.0863 -7.0034 -7.0034 -5.5010 -5.5010 -4.6360 -4.6360 -3.1444 -3.1444 4.0069 4.0069 4.8132 4.8132 4.8461 4.8461 11.3211 11.3211 11.3815 11.3815 12.2093 12.2093 12.4167 12.4167 k = 0.5000 0.2557 0.2508 ( 1880 PWs) bands (ev): -20.0865 -20.0865 -7.0055 -7.0055 -5.5024 -5.5024 -4.6317 -4.6317 -3.1335 -3.1335 3.9903 3.9903 4.8050 4.8050 4.8372 4.8372 11.3792 11.3792 11.4058 11.4058 12.2064 12.2064 12.3600 12.3600 k = 0.5000 0.2639 0.2391 ( 1892 PWs) bands (ev): -20.0867 -20.0867 -7.0072 -7.0072 -5.5036 -5.5036 -4.6284 -4.6284 -3.1249 -3.1249 3.9773 3.9773 4.7983 4.7983 4.8305 4.8305 11.4177 11.4177 11.4377 11.4377 12.2031 12.2031 12.3110 12.3110 k = 0.5000 0.2722 0.2275 ( 1890 PWs) bands (ev): -20.0869 -20.0869 -7.0084 -7.0084 -5.5043 -5.5043 -4.6261 -4.6261 -3.1187 -3.1187 3.9679 3.9679 4.7934 4.7934 4.8258 4.8258 11.4321 11.4321 11.4785 11.4785 12.1970 12.1970 12.2753 12.2753 k = 0.5000 0.2804 0.2158 ( 1892 PWs) bands (ev): -20.0870 -20.0870 -7.0091 -7.0091 -5.5048 -5.5048 -4.6246 -4.6246 -3.1150 -3.1150 3.9622 3.9622 4.7904 4.7904 4.8230 4.8230 11.4397 11.4397 11.5066 11.5066 12.1883 12.1883 12.2565 12.2565 k = 0.5000 0.2887 0.2041 ( 1892 PWs) bands (ev): -20.0870 -20.0870 -7.0094 -7.0094 -5.5050 -5.5050 -4.6241 -4.6241 -3.1137 -3.1137 3.9603 3.9603 4.7893 4.7893 4.8221 4.8221 11.4421 11.4421 11.5166 11.5166 12.1838 12.1838 12.2513 12.2513 k = 0.5000 0.2887 0.2041 ( 1892 PWs) bands (ev): -20.0870 -20.0870 -7.0094 -7.0094 -5.5050 -5.5050 -4.6241 -4.6241 -3.1137 -3.1137 3.9603 3.9603 4.7893 4.7893 4.8221 4.8221 11.4421 11.4421 11.5166 11.5166 12.1838 12.1838 12.2513 12.2513 k = 0.4960 0.2863 0.2173 ( 1892 PWs) bands (ev): -20.0870 -20.0870 -7.0092 -7.0092 -5.5048 -5.5048 -4.6246 -4.6246 -3.1149 -3.1149 3.9621 3.9621 4.7903 4.7903 4.8229 4.8229 11.4398 11.4398 11.5070 11.5070 12.1881 12.1881 12.2563 12.2563 k = 0.4919 0.2840 0.2305 ( 1892 PWs) bands (ev): -20.0869 -20.0869 -7.0085 -7.0085 -5.5044 -5.5044 -4.6260 -4.6260 -3.1185 -3.1185 3.9676 3.9676 4.7932 4.7932 4.8256 4.8256 11.4324 11.4324 11.4802 11.4802 12.1966 12.1966 12.2742 12.2742 k = 0.4879 0.2817 0.2436 ( 1889 PWs) bands (ev): -20.0867 -20.0867 -7.0073 -7.0073 -5.5036 -5.5036 -4.6282 -4.6282 -3.1244 -3.1244 3.9765 3.9765 4.7979 4.7979 4.8301 4.8301 11.4163 11.4163 11.4435 11.4435 12.2021 12.2021 12.3087 12.3087 k = 0.4839 0.2794 0.2568 ( 1887 PWs) bands (ev): -20.0866 -20.0866 -7.0057 -7.0057 -5.5025 -5.5025 -4.6314 -4.6314 -3.1326 -3.1326 3.9890 3.9890 4.8043 4.8043 4.8365 4.8365 11.3743 11.3743 11.4182 11.4182 12.2035 12.2035 12.3570 12.3570 k = 0.4798 0.2770 0.2700 ( 1883 PWs) bands (ev): -20.0863 -20.0863 -7.0037 -7.0037 -5.5011 -5.5011 -4.6354 -4.6354 -3.1431 -3.1431 4.0049 4.0049 4.8122 4.8122 4.8450 4.8450 11.3139 11.3139 11.4007 11.4007 12.2027 12.2027 12.4141 12.4141 k = 0.4758 0.2747 0.2831 ( 1883 PWs) bands (ev): -20.0861 -20.0861 -7.0012 -7.0012 -5.4994 -5.4994 -4.6403 -4.6403 -3.1557 -3.1557 4.0239 4.0239 4.8214 4.8214 4.8556 4.8556 11.2454 11.2454 11.3832 11.3832 12.2006 12.2006 12.4761 12.4761 k = 0.4718 0.2724 0.2963 ( 1878 PWs) bands (ev): -20.0857 -20.0857 -6.9984 -6.9984 -5.4973 -5.4973 -4.6460 -4.6460 -3.1704 -3.1704 4.0461 4.0461 4.8317 4.8317 4.8685 4.8685 11.1717 11.1717 11.3656 11.3656 12.1982 12.1982 12.5402 12.5402 k = 0.4677 0.2701 0.3095 ( 1880 PWs) bands (ev): -20.0854 -20.0854 -6.9952 -6.9952 -5.4948 -5.4948 -4.6525 -4.6525 -3.1871 -3.1871 4.0711 4.0711 4.8430 4.8430 4.8836 4.8836 11.0939 11.0939 11.3482 11.3482 12.1957 12.1957 12.6040 12.6040 k = 0.4637 0.2677 0.3226 ( 1876 PWs) bands (ev): -20.0850 -20.0850 -6.9917 -6.9917 -5.4918 -5.4918 -4.6597 -4.6597 -3.2055 -3.2055 4.0989 4.0989 4.8552 4.8552 4.9009 4.9009 11.0129 11.0129 11.3319 11.3319 12.1937 12.1937 12.6651 12.6651 k = 0.4597 0.2654 0.3358 ( 1878 PWs) bands (ev): -20.0845 -20.0845 -6.9879 -6.9879 -5.4884 -5.4884 -4.6676 -4.6676 -3.2257 -3.2257 4.1290 4.1290 4.8683 4.8683 4.9203 4.9203 10.9293 10.9293 11.3173 11.3173 12.1924 12.1924 12.7214 12.7214 k = 0.4556 0.2631 0.3490 ( 1875 PWs) bands (ev): -20.0840 -20.0840 -6.9839 -6.9839 -5.4846 -5.4846 -4.6762 -4.6762 -3.2475 -3.2475 4.1614 4.1614 4.8822 4.8822 4.9415 4.9415 10.8437 10.8437 11.3049 11.3049 12.1922 12.1922 12.7704 12.7704 k = 0.4516 0.2607 0.3622 ( 1877 PWs) bands (ev): -20.0835 -20.0835 -6.9796 -6.9796 -5.4802 -5.4802 -4.6853 -4.6853 -3.2707 -3.2707 4.1958 4.1958 4.8970 4.8970 4.9644 4.9644 10.7564 10.7564 11.2952 11.2952 12.1934 12.1934 12.8098 12.8098 k = 0.4476 0.2584 0.3753 ( 1875 PWs) bands (ev): -20.0830 -20.0830 -6.9751 -6.9751 -5.4753 -5.4753 -4.6950 -4.6950 -3.2952 -3.2952 4.2318 4.2318 4.9126 4.9126 4.9887 4.9887 10.6679 10.6679 11.2886 11.2886 12.1960 12.1960 12.8376 12.8376 k = 0.4435 0.2561 0.3885 ( 1873 PWs) bands (ev): -20.0824 -20.0824 -6.9705 -6.9705 -5.4698 -5.4698 -4.7051 -4.7051 -3.3208 -3.3208 4.2693 4.2693 4.9290 4.9290 5.0143 5.0143 10.5786 10.5786 11.2856 11.2856 12.2005 12.2005 12.8525 12.8525 k = 0.4395 0.2538 0.4017 ( 1871 PWs) bands (ev): -20.0819 -20.0819 -6.9659 -6.9659 -5.4637 -5.4637 -4.7157 -4.7157 -3.3473 -3.3473 4.3080 4.3080 4.9461 4.9461 5.0408 5.0408 10.4887 10.4887 11.2863 11.2863 12.2070 12.2070 12.8544 12.8544 k = 0.4355 0.2514 0.4148 ( 1869 PWs) bands (ev): -20.0813 -20.0813 -6.9611 -6.9611 -5.4570 -5.4570 -4.7266 -4.7266 -3.3747 -3.3747 4.3476 4.3476 4.9640 4.9640 5.0681 5.0681 10.3987 10.3987 11.2911 11.2911 12.2156 12.2156 12.8440 12.8440 k = 0.4315 0.2491 0.4280 ( 1871 PWs) bands (ev): -20.0807 -20.0807 -6.9564 -6.9564 -5.4496 -5.4496 -4.7378 -4.7378 -3.4027 -3.4027 4.3880 4.3880 4.9825 4.9825 5.0959 5.0959 10.3088 10.3088 11.2999 11.2999 12.2265 12.2265 12.8234 12.8234 k = 0.4274 0.2468 0.4412 ( 1867 PWs) bands (ev): -20.0801 -20.0801 -6.9517 -6.9517 -5.4416 -5.4416 -4.7491 -4.7491 -3.4312 -3.4312 4.4287 4.4287 5.0016 5.0016 5.1239 5.1239 10.2193 10.2193 11.3130 11.3130 12.2398 12.2398 12.7948 12.7948 k = 0.4234 0.2444 0.4543 ( 1869 PWs) bands (ev): -20.0795 -20.0795 -6.9470 -6.9470 -5.4330 -5.4330 -4.7606 -4.7606 -3.4601 -3.4601 4.4698 4.4698 5.0212 5.0212 5.1517 5.1517 10.1304 10.1304 11.3305 11.3305 12.2554 12.2554 12.7608 12.7608 k = 0.4194 0.2421 0.4675 ( 1869 PWs) bands (ev): -20.0789 -20.0789 -6.9425 -6.9425 -5.4237 -5.4237 -4.7721 -4.7721 -3.4891 -3.4891 4.5109 4.5109 5.0413 5.0413 5.1791 5.1791 10.0424 10.0424 11.3523 11.3523 12.2736 12.2736 12.7239 12.7239 k = 0.4153 0.2398 0.4807 ( 1867 PWs) bands (ev): -20.0784 -20.0784 -6.9381 -6.9381 -5.4138 -5.4138 -4.7835 -4.7835 -3.5182 -3.5182 4.5519 4.5519 5.0618 5.0618 5.2057 5.2057 9.9554 9.9554 11.3785 11.3785 12.2941 12.2941 12.6863 12.6863 k = 0.4113 0.2375 0.4938 ( 1867 PWs) bands (ev): -20.0778 -20.0778 -6.9339 -6.9339 -5.4033 -5.4033 -4.7948 -4.7948 -3.5472 -3.5472 4.5926 4.5926 5.0827 5.0827 5.2312 5.2312 9.8697 9.8697 11.4089 11.4089 12.3168 12.3168 12.6499 12.6499 k = 0.4073 0.2351 0.5070 ( 1865 PWs) bands (ev): -20.0773 -20.0773 -6.9299 -6.9299 -5.3922 -5.3922 -4.8058 -4.8058 -3.5759 -3.5759 4.6329 4.6329 5.1038 5.1038 5.2553 5.2553 9.7854 9.7854 11.4434 11.4434 12.3414 12.3414 12.6165 12.6165 k = 0.4032 0.2328 0.5202 ( 1873 PWs) bands (ev): -20.0768 -20.0768 -6.9261 -6.9261 -5.3807 -5.3807 -4.8164 -4.8164 -3.6043 -3.6043 4.6726 4.6726 5.1251 5.1251 5.2776 5.2776 9.7028 9.7028 11.4819 11.4819 12.3674 12.3674 12.5878 12.5878 k = 0.3992 0.2305 0.5334 ( 1875 PWs) bands (ev): -20.0763 -20.0763 -6.9225 -6.9225 -5.3688 -5.3688 -4.8265 -4.8265 -3.6321 -3.6321 4.7117 4.7117 5.1466 5.1466 5.2978 5.2978 9.6219 9.6219 11.5242 11.5242 12.3935 12.3935 12.5659 12.5659 k = 0.3952 0.2281 0.5465 ( 1875 PWs) bands (ev): -20.0759 -20.0759 -6.9191 -6.9191 -5.3566 -5.3566 -4.8360 -4.8360 -3.6593 -3.6593 4.7500 4.7500 5.1681 5.1681 5.3157 5.3157 9.5429 9.5429 11.5700 11.5700 12.4175 12.4175 12.5536 12.5536 k = 0.3911 0.2258 0.5597 ( 1874 PWs) bands (ev): -20.0755 -20.0755 -6.9160 -6.9160 -5.3443 -5.3443 -4.8448 -4.8448 -3.6857 -3.6857 4.7875 4.7875 5.1896 5.1896 5.3311 5.3311 9.4660 9.4660 11.6190 11.6190 12.4362 12.4362 12.5545 12.5545 k = 0.3871 0.2235 0.5729 ( 1875 PWs) bands (ev): -20.0752 -20.0752 -6.9131 -6.9131 -5.3319 -5.3319 -4.8527 -4.8527 -3.7112 -3.7112 4.8241 4.8241 5.2109 5.2109 5.3437 5.3437 9.3912 9.3912 11.6706 11.6706 12.4478 12.4479 12.5704 12.5704 k = 0.3831 0.2212 0.5860 ( 1879 PWs) bands (ev): -20.0749 -20.0749 -6.9105 -6.9105 -5.3197 -5.3197 -4.8596 -4.8596 -3.7357 -3.7357 4.8597 4.8597 5.2319 5.2319 5.3536 5.3536 9.3187 9.3187 11.7245 11.7245 12.4556 12.4556 12.5980 12.5980 k = 0.3790 0.2188 0.5992 ( 1878 PWs) bands (ev): -20.0747 -20.0747 -6.9081 -6.9081 -5.3078 -5.3078 -4.8653 -4.8653 -3.7590 -3.7590 4.8942 4.8942 5.2524 5.2524 5.3609 5.3609 9.2486 9.2486 11.7800 11.7800 12.4636 12.4636 12.6325 12.6325 k = 0.3750 0.2165 0.6124 ( 1878 PWs) bands (ev): -20.0746 -20.0746 -6.9059 -6.9059 -5.2965 -5.2965 -4.8698 -4.8698 -3.7811 -3.7811 4.9275 4.9275 5.2720 5.2720 5.3658 5.3658 9.1810 9.1810 11.8363 11.8363 12.4743 12.4743 12.6706 12.6706 k = 0.6250-0.0722 0.4082 ( 1878 PWs) bands (ev): -20.0746 -20.0746 -6.9059 -6.9059 -5.2965 -5.2965 -4.8698 -4.8698 -3.7811 -3.7811 4.9275 4.9275 5.2720 5.2720 5.3658 5.3658 9.1810 9.1810 11.8363 11.8363 12.4743 12.4743 12.6706 12.6706 k = 0.6181-0.0842 0.4082 ( 1878 PWs) bands (ev): -20.0743 -20.0743 -6.9022 -6.9022 -5.2769 -5.2769 -4.8760 -4.8760 -3.8184 -3.8184 4.9839 4.9839 5.3028 5.3028 5.3751 5.3751 9.0688 9.0688 11.9342 11.9342 12.4897 12.4897 12.7371 12.7371 k = 0.6111-0.0962 0.4082 ( 1872 PWs) bands (ev): -20.0742 -20.0742 -6.8986 -6.8986 -5.2561 -5.2561 -4.8817 -4.8817 -3.8566 -3.8566 5.0402 5.0402 5.3273 5.3273 5.3921 5.3921 8.9608 8.9608 12.0331 12.0331 12.4930 12.4930 12.7965 12.7965 k = 0.6042-0.1083 0.4082 ( 1872 PWs) bands (ev): -20.0740 -20.0740 -6.8951 -6.8951 -5.2343 -5.2343 -4.8867 -4.8867 -3.8956 -3.8956 5.0957 5.0957 5.3441 5.3441 5.4183 5.4183 8.8574 8.8574 12.1328 12.1328 12.4838 12.4838 12.7735 12.7735 k = 0.5972-0.1203 0.4082 ( 1868 PWs) bands (ev): -20.0739 -20.0739 -6.8917 -6.8917 -5.2117 -5.2117 -4.8911 -4.8911 -3.9352 -3.9352 5.1492 5.1492 5.3567 5.3567 5.4508 5.4508 8.7586 8.7586 12.2325 12.2325 12.4627 12.4627 12.6693 12.6693 k = 0.5903-0.1323 0.4082 ( 1868 PWs) bands (ev): -20.0738 -20.0738 -6.8884 -6.8884 -5.1884 -5.1884 -4.8945 -4.8945 -3.9753 -3.9753 5.1988 5.1988 5.3696 5.3696 5.4859 5.4859 8.6646 8.6646 12.3283 12.3283 12.4345 12.4345 12.5642 12.5642 k = 0.5833-0.1443 0.4082 ( 1866 PWs) bands (ev): -20.0738 -20.0738 -6.8853 -6.8853 -5.1648 -5.1648 -4.8968 -4.8968 -4.0156 -4.0156 5.2419 5.2419 5.3865 5.3865 5.5220 5.5220 8.5757 8.5757 12.3667 12.3667 12.4500 12.4500 12.4685 12.4685 k = 0.5764-0.1564 0.4082 ( 1870 PWs) bands (ev): -20.0737 -20.0737 -6.8824 -6.8824 -5.1413 -5.1413 -4.8978 -4.8978 -4.0559 -4.0559 5.2752 5.2752 5.4107 5.4107 5.5580 5.5580 8.4922 8.4922 12.3244 12.3244 12.3689 12.3689 12.5492 12.5492 k = 0.5694-0.1684 0.4082 ( 1866 PWs) bands (ev): -20.0737 -20.0737 -6.8797 -6.8797 -5.1183 -5.1183 -4.8970 -4.8970 -4.0961 -4.0961 5.2977 5.2977 5.4426 5.4426 5.5937 5.5937 8.4141 8.4141 12.2679 12.2679 12.2848 12.2848 12.6495 12.6495 k = 0.5625-0.1804 0.4082 ( 1868 PWs) bands (ev): -20.0737 -20.0737 -6.8772 -6.8772 -5.0966 -5.0966 -4.8941 -4.8941 -4.1358 -4.1358 5.3120 5.3120 5.4794 5.4794 5.6285 5.6285 8.3418 8.3418 12.1952 12.1952 12.2213 12.2213 12.7502 12.7502 k = 0.5556-0.1925 0.4082 ( 1862 PWs) bands (ev): -20.0737 -20.0737 -6.8749 -6.8749 -5.0767 -5.0767 -4.8886 -4.8886 -4.1747 -4.1747 5.3211 5.3211 5.5171 5.5171 5.6621 5.6621 8.2756 8.2756 12.1223 12.1223 12.1658 12.1658 12.8499 12.8499 k = 0.5486-0.2045 0.4082 ( 1874 PWs) bands (ev): -20.0737 -20.0737 -6.8729 -6.8729 -5.0596 -5.0596 -4.8802 -4.8802 -4.2125 -4.2125 5.3274 5.3274 5.5530 5.5530 5.6941 5.6941 8.2159 8.2159 12.0563 12.0563 12.1138 12.1138 12.9472 12.9472 k = 0.5417-0.2165 0.4082 ( 1874 PWs) bands (ev): -20.0737 -20.0737 -6.8711 -6.8711 -5.0456 -5.0456 -4.8687 -4.8687 -4.2485 -4.2485 5.3318 5.3318 5.5856 5.5856 5.7241 5.7241 8.1630 8.1630 11.9982 11.9982 12.0663 12.0663 13.0407 13.0407 k = 0.5347-0.2285 0.4082 ( 1878 PWs) bands (ev): -20.0737 -20.0737 -6.8696 -6.8696 -5.0349 -5.0349 -4.8548 -4.8548 -4.2821 -4.2821 5.3351 5.3351 5.6138 5.6138 5.7513 5.7513 8.1172 8.1172 11.9484 11.9484 12.0243 12.0243 13.1283 13.1283 k = 0.5278-0.2406 0.4082 ( 1870 PWs) bands (ev): -20.0737 -20.0737 -6.8684 -6.8684 -5.0272 -5.0272 -4.8397 -4.8397 -4.3123 -4.3123 5.3375 5.3375 5.6371 5.6371 5.7751 5.7751 8.0791 8.0791 11.9072 11.9072 11.9888 11.9888 13.2063 13.2063 k = 0.5208-0.2526 0.4082 ( 1868 PWs) bands (ev): -20.0737 -20.0737 -6.8674 -6.8674 -5.0219 -5.0219 -4.8250 -4.8250 -4.3382 -4.3382 5.3393 5.3393 5.6553 5.6553 5.7946 5.7946 8.0490 8.0490 11.8749 11.8749 11.9605 11.9605 13.2698 13.2698 k = 0.5139-0.2646 0.4082 ( 1868 PWs) bands (ev): -20.0738 -20.0738 -6.8668 -6.8668 -5.0185 -5.0185 -4.8124 -4.8124 -4.3582 -4.3582 5.3405 5.3405 5.6683 5.6683 5.8092 5.8092 8.0271 8.0271 11.8516 11.8516 11.9399 11.9399 13.3135 13.3135 k = 0.5069-0.2766 0.4082 ( 1868 PWs) bands (ev): -20.0738 -20.0738 -6.8663 -6.8663 -5.0167 -5.0167 -4.8040 -4.8040 -4.3710 -4.3710 5.3412 5.3412 5.6761 5.6761 5.8182 5.8182 8.0139 8.0139 11.8376 11.8376 11.9274 11.9274 13.3369 13.3369 k = 0.5000-0.2887 0.4082 ( 1868 PWs) bands (ev): -20.0738 -20.0738 -6.8662 -6.8662 -5.0161 -5.0161 -4.8010 -4.8010 -4.3754 -4.3754 5.3414 5.3414 5.6787 5.6787 5.8212 5.8212 8.0095 8.0095 11.8330 11.8330 11.9232 11.9232 13.3440 13.3440 Writing output data file BaS.save init_run : 0.15s CPU 0.26s WALL ( 1 calls) electrons : 39.42s CPU 40.41s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 39.41s CPU 40.41s 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 : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 332 calls) cegterg : 36.26s CPU 37.03s WALL ( 369 calls) Called by sum_band: Called by *egterg: h_psi : 17.71s CPU 18.20s WALL ( 6716 calls) s_psi : 0.92s CPU 0.88s WALL ( 6716 calls) g_psi : 0.07s CPU 0.05s WALL ( 6015 calls) cdiaghg : 16.28s CPU 16.79s WALL ( 6347 calls) cegterg:over : 1.14s CPU 1.12s WALL ( 6015 calls) cegterg:upda : 0.90s CPU 0.87s WALL ( 6015 calls) cegterg:last : 0.52s CPU 0.52s WALL ( 1264 calls) cdiaghg:chol : 0.79s CPU 0.86s WALL ( 6347 calls) cdiaghg:inve : 0.25s CPU 0.28s WALL ( 6347 calls) cdiaghg:para : 1.09s CPU 1.11s WALL ( 12694 calls) Called by h_psi: h_psi:vloc : 15.90s CPU 16.23s WALL ( 6716 calls) h_psi:vnl : 1.80s CPU 1.95s WALL ( 6716 calls) add_vuspsi : 1.03s CPU 1.11s WALL ( 6716 calls) General routines calbec : 0.74s CPU 0.82s WALL ( 6716 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 14.87s CPU 15.18s WALL ( 353944 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.07s WALL ( 664 calls) Parallel routines fft_scatter : 7.45s CPU 7.65s WALL ( 353967 calls) PWSCF : 46.36s CPU 56.69s WALL This run was terminated on: 14:10:46 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=