Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 6:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), 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: ./TlCl.save/ file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 30 25 7 667 493 79 Max 31 26 8 670 512 84 Sum 1099 913 265 24045 18053 2891 bravais-lattice index = 14 lattice parameter (alat) = 8.4450 a.u. unit-cell volume = 425.8805 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.445025 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 Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Cl 7.00 35.45300 Cl( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 334 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 2) = ( 0.0100000 -0.0057735 0.0081650), wk = 0.0029940 k( 3) = ( 0.0200000 -0.0115470 0.0163299), wk = 0.0029940 k( 4) = ( 0.0300000 -0.0173205 0.0244949), wk = 0.0029940 k( 5) = ( 0.0400000 -0.0230940 0.0326599), wk = 0.0029940 k( 6) = ( 0.0500000 -0.0288675 0.0408248), wk = 0.0029940 k( 7) = ( 0.0600000 -0.0346410 0.0489898), wk = 0.0029940 k( 8) = ( 0.0700000 -0.0404145 0.0571548), wk = 0.0029940 k( 9) = ( 0.0800000 -0.0461880 0.0653197), wk = 0.0029940 k( 10) = ( 0.0900000 -0.0519615 0.0734847), wk = 0.0029940 k( 11) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0029940 k( 12) = ( 0.1100000 -0.0635085 0.0898146), wk = 0.0029940 k( 13) = ( 0.1200000 -0.0692820 0.0979796), wk = 0.0029940 k( 14) = ( 0.1300000 -0.0750555 0.1061446), wk = 0.0029940 k( 15) = ( 0.1400000 -0.0808290 0.1143095), wk = 0.0029940 k( 16) = ( 0.1500000 -0.0866025 0.1224745), wk = 0.0029940 k( 17) = ( 0.1600000 -0.0923760 0.1306395), wk = 0.0029940 k( 18) = ( 0.1700000 -0.0981495 0.1388044), wk = 0.0029940 k( 19) = ( 0.1800000 -0.1039230 0.1469694), wk = 0.0029940 k( 20) = ( 0.1900000 -0.1096966 0.1551344), wk = 0.0029940 k( 21) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0029940 k( 22) = ( 0.2100000 -0.1212436 0.1714643), wk = 0.0029940 k( 23) = ( 0.2200000 -0.1270171 0.1796292), wk = 0.0029940 k( 24) = ( 0.2300000 -0.1327906 0.1877942), wk = 0.0029940 k( 25) = ( 0.2400000 -0.1385641 0.1959592), wk = 0.0029940 k( 26) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0029940 k( 27) = ( 0.2600000 -0.1501111 0.2122891), wk = 0.0029940 k( 28) = ( 0.2700000 -0.1558846 0.2204541), wk = 0.0029940 k( 29) = ( 0.2800000 -0.1616581 0.2286190), wk = 0.0029940 k( 30) = ( 0.2900000 -0.1674316 0.2367840), wk = 0.0029940 k( 31) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0029940 k( 32) = ( 0.3100000 -0.1789786 0.2531139), wk = 0.0029940 k( 33) = ( 0.3200000 -0.1847521 0.2612789), wk = 0.0029940 k( 34) = ( 0.3300000 -0.1905256 0.2694439), wk = 0.0029940 k( 35) = ( 0.3400000 -0.1962991 0.2776088), wk = 0.0029940 k( 36) = ( 0.3500000 -0.2020726 0.2857738), wk = 0.0029940 k( 37) = ( 0.3600000 -0.2078461 0.2939388), wk = 0.0029940 k( 38) = ( 0.3700000 -0.2136196 0.3021037), wk = 0.0029940 k( 39) = ( 0.3800000 -0.2193931 0.3102687), wk = 0.0029940 k( 40) = ( 0.3900000 -0.2251666 0.3184337), wk = 0.0029940 k( 41) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0029940 k( 42) = ( 0.4100000 -0.2367136 0.3347636), wk = 0.0029940 k( 43) = ( 0.4200000 -0.2424871 0.3429286), wk = 0.0029940 k( 44) = ( 0.4300000 -0.2482606 0.3510935), wk = 0.0029940 k( 45) = ( 0.4400000 -0.2540341 0.3592585), wk = 0.0029940 k( 46) = ( 0.4500000 -0.2598076 0.3674235), wk = 0.0029940 k( 47) = ( 0.4600000 -0.2655811 0.3755884), wk = 0.0029940 k( 48) = ( 0.4700000 -0.2713546 0.3837534), wk = 0.0029940 k( 49) = ( 0.4800000 -0.2771281 0.3919184), wk = 0.0029940 k( 50) = ( 0.4900000 -0.2829016 0.4000833), wk = 0.0029940 k( 51) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029940 k( 52) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029940 k( 53) = ( 0.5000000 -0.2771281 0.4164133), wk = 0.0029940 k( 54) = ( 0.5000000 -0.2655811 0.4245782), wk = 0.0029940 k( 55) = ( 0.5000000 -0.2540341 0.4327432), wk = 0.0029940 k( 56) = ( 0.5000000 -0.2424871 0.4409082), wk = 0.0029940 k( 57) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0029940 k( 58) = ( 0.5000000 -0.2193931 0.4572381), wk = 0.0029940 k( 59) = ( 0.5000000 -0.2078461 0.4654031), wk = 0.0029940 k( 60) = ( 0.5000000 -0.1962991 0.4735680), wk = 0.0029940 k( 61) = ( 0.5000000 -0.1847521 0.4817330), wk = 0.0029940 k( 62) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0029940 k( 63) = ( 0.5000000 -0.1616581 0.4980629), wk = 0.0029940 k( 64) = ( 0.5000000 -0.1501111 0.5062279), wk = 0.0029940 k( 65) = ( 0.5000000 -0.1385641 0.5143928), wk = 0.0029940 k( 66) = ( 0.5000000 -0.1270171 0.5225578), wk = 0.0029940 k( 67) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0029940 k( 68) = ( 0.5000000 -0.1039230 0.5388877), wk = 0.0029940 k( 69) = ( 0.5000000 -0.0923760 0.5470527), wk = 0.0029940 k( 70) = ( 0.5000000 -0.0808290 0.5552177), wk = 0.0029940 k( 71) = ( 0.5000000 -0.0692820 0.5633826), wk = 0.0029940 k( 72) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0029940 k( 73) = ( 0.5000000 -0.0461880 0.5797126), wk = 0.0029940 k( 74) = ( 0.5000000 -0.0346410 0.5878775), wk = 0.0029940 k( 75) = ( 0.5000000 -0.0230940 0.5960425), wk = 0.0029940 k( 76) = ( 0.5000000 -0.0115470 0.6042075), wk = 0.0029940 k( 77) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029940 k( 78) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029940 k( 79) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0029940 k( 80) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0029940 k( 81) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0029940 k( 82) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0029940 k( 83) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0029940 k( 84) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0029940 k( 85) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0029940 k( 86) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0029940 k( 87) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0029940 k( 88) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0029940 k( 89) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0029940 k( 90) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0029940 k( 91) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0029940 k( 92) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0029940 k( 93) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0029940 k( 94) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0029940 k( 95) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0029940 k( 96) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029940 k( 97) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029940 k( 98) = ( 0.3679245 0.2124213 0.6008182), wk = 0.0029940 k( 99) = ( 0.3608491 0.2083363 0.5892640), wk = 0.0029940 k( 100) = ( 0.3537736 0.2042513 0.5777098), wk = 0.0029940 k( 101) = ( 0.3466981 0.2001662 0.5661557), wk = 0.0029940 k( 102) = ( 0.3396226 0.1960812 0.5546014), wk = 0.0029940 k( 103) = ( 0.3325472 0.1919962 0.5430473), wk = 0.0029940 k( 104) = ( 0.3254717 0.1879112 0.5314931), wk = 0.0029940 k( 105) = ( 0.3183962 0.1838261 0.5199389), wk = 0.0029940 k( 106) = ( 0.3113207 0.1797411 0.5083847), wk = 0.0029940 k( 107) = ( 0.3042453 0.1756561 0.4968305), wk = 0.0029940 k( 108) = ( 0.2971698 0.1715711 0.4852763), wk = 0.0029940 k( 109) = ( 0.2900943 0.1674860 0.4737221), wk = 0.0029940 k( 110) = ( 0.2830189 0.1634010 0.4621679), wk = 0.0029940 k( 111) = ( 0.2759434 0.1593160 0.4506137), wk = 0.0029940 k( 112) = ( 0.2688679 0.1552310 0.4390595), wk = 0.0029940 k( 113) = ( 0.2617925 0.1511459 0.4275053), wk = 0.0029940 k( 114) = ( 0.2547170 0.1470609 0.4159511), wk = 0.0029940 k( 115) = ( 0.2476415 0.1429759 0.4043969), wk = 0.0029940 k( 116) = ( 0.2405660 0.1388909 0.3928427), wk = 0.0029940 k( 117) = ( 0.2334906 0.1348058 0.3812885), wk = 0.0029940 k( 118) = ( 0.2264151 0.1307208 0.3697343), wk = 0.0029940 k( 119) = ( 0.2193396 0.1266358 0.3581801), wk = 0.0029940 k( 120) = ( 0.2122642 0.1225508 0.3466259), wk = 0.0029940 k( 121) = ( 0.2051887 0.1184657 0.3350717), wk = 0.0029940 k( 122) = ( 0.1981132 0.1143807 0.3235175), wk = 0.0029940 k( 123) = ( 0.1910377 0.1102957 0.3119633), wk = 0.0029940 k( 124) = ( 0.1839623 0.1062107 0.3004091), wk = 0.0029940 k( 125) = ( 0.1768868 0.1021256 0.2888549), wk = 0.0029940 k( 126) = ( 0.1698113 0.0980406 0.2773007), wk = 0.0029940 k( 127) = ( 0.1627358 0.0939556 0.2657465), wk = 0.0029940 k( 128) = ( 0.1556604 0.0898706 0.2541923), wk = 0.0029940 k( 129) = ( 0.1485849 0.0857855 0.2426381), wk = 0.0029940 k( 130) = ( 0.1415094 0.0817005 0.2310839), wk = 0.0029940 k( 131) = ( 0.1344340 0.0776155 0.2195297), wk = 0.0029940 k( 132) = ( 0.1273585 0.0735305 0.2079755), wk = 0.0029940 k( 133) = ( 0.1202830 0.0694454 0.1964213), wk = 0.0029940 k( 134) = ( 0.1132076 0.0653604 0.1848671), wk = 0.0029940 k( 135) = ( 0.1061321 0.0612754 0.1733129), wk = 0.0029940 k( 136) = ( 0.0990566 0.0571904 0.1617588), wk = 0.0029940 k( 137) = ( 0.0919811 0.0531053 0.1502046), wk = 0.0029940 k( 138) = ( 0.0849057 0.0490203 0.1386504), wk = 0.0029940 k( 139) = ( 0.0778302 0.0449353 0.1270962), wk = 0.0029940 k( 140) = ( 0.0707547 0.0408503 0.1155420), wk = 0.0029940 k( 141) = ( 0.0636793 0.0367652 0.1039878), wk = 0.0029940 k( 142) = ( 0.0566038 0.0326802 0.0924336), wk = 0.0029940 k( 143) = ( 0.0495283 0.0285952 0.0808794), wk = 0.0029940 k( 144) = ( 0.0424528 0.0245102 0.0693252), wk = 0.0029940 k( 145) = ( 0.0353774 0.0204251 0.0577710), wk = 0.0029940 k( 146) = ( 0.0283019 0.0163401 0.0462168), wk = 0.0029940 k( 147) = ( 0.0212264 0.0122551 0.0346626), wk = 0.0029940 k( 148) = ( 0.0141509 0.0081700 0.0231084), wk = 0.0029940 k( 149) = ( 0.0070755 0.0040850 0.0115542), wk = 0.0029940 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 152) = ( 0.0113636 0.0065608 0.0046392), wk = 0.0029940 k( 153) = ( 0.0227273 0.0131216 0.0092784), wk = 0.0029940 k( 154) = ( 0.0340909 0.0196824 0.0139176), wk = 0.0029940 k( 155) = ( 0.0454546 0.0262432 0.0185567), wk = 0.0029940 k( 156) = ( 0.0568182 0.0328040 0.0231959), wk = 0.0029940 k( 157) = ( 0.0681818 0.0393648 0.0278351), wk = 0.0029940 k( 158) = ( 0.0795455 0.0459256 0.0324743), wk = 0.0029940 k( 159) = ( 0.0909091 0.0524864 0.0371135), wk = 0.0029940 k( 160) = ( 0.1022727 0.0590472 0.0417527), wk = 0.0029940 k( 161) = ( 0.1136364 0.0656080 0.0463918), wk = 0.0029940 k( 162) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0029940 k( 163) = ( 0.1363636 0.0787296 0.0556702), wk = 0.0029940 k( 164) = ( 0.1477273 0.0852904 0.0603094), wk = 0.0029940 k( 165) = ( 0.1590909 0.0918512 0.0649486), wk = 0.0029940 k( 166) = ( 0.1704546 0.0984120 0.0695878), wk = 0.0029940 k( 167) = ( 0.1818182 0.1049728 0.0742270), wk = 0.0029940 k( 168) = ( 0.1931818 0.1115336 0.0788661), wk = 0.0029940 k( 169) = ( 0.2045454 0.1180944 0.0835053), wk = 0.0029940 k( 170) = ( 0.2159091 0.1246552 0.0881445), wk = 0.0029940 k( 171) = ( 0.2272727 0.1312160 0.0927837), wk = 0.0029940 k( 172) = ( 0.2386364 0.1377768 0.0974229), wk = 0.0029940 k( 173) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0029940 k( 174) = ( 0.2613636 0.1508984 0.1067013), wk = 0.0029940 k( 175) = ( 0.2727273 0.1574592 0.1113404), wk = 0.0029940 k( 176) = ( 0.2840909 0.1640200 0.1159796), wk = 0.0029940 k( 177) = ( 0.2954545 0.1705808 0.1206188), wk = 0.0029940 k( 178) = ( 0.3068182 0.1771416 0.1252580), wk = 0.0029940 k( 179) = ( 0.3181818 0.1837024 0.1298972), wk = 0.0029940 k( 180) = ( 0.3295455 0.1902632 0.1345364), wk = 0.0029940 k( 181) = ( 0.3409091 0.1968240 0.1391756), wk = 0.0029940 k( 182) = ( 0.3522727 0.2033848 0.1438147), wk = 0.0029940 k( 183) = ( 0.3636364 0.2099456 0.1484539), wk = 0.0029940 k( 184) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0029940 k( 185) = ( 0.3863636 0.2230672 0.1577323), wk = 0.0029940 k( 186) = ( 0.3977273 0.2296279 0.1623715), wk = 0.0029940 k( 187) = ( 0.4090909 0.2361887 0.1670107), wk = 0.0029940 k( 188) = ( 0.4204545 0.2427495 0.1716499), wk = 0.0029940 k( 189) = ( 0.4318182 0.2493103 0.1762890), wk = 0.0029940 k( 190) = ( 0.4431818 0.2558711 0.1809282), wk = 0.0029940 k( 191) = ( 0.4545455 0.2624319 0.1855674), wk = 0.0029940 k( 192) = ( 0.4659091 0.2689927 0.1902066), wk = 0.0029940 k( 193) = ( 0.4772727 0.2755535 0.1948458), wk = 0.0029940 k( 194) = ( 0.4886364 0.2821143 0.1994850), wk = 0.0029940 k( 195) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 196) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 197) = ( 0.5040323 0.2770350 0.2107088), wk = 0.0029940 k( 198) = ( 0.5080645 0.2653949 0.2172934), wk = 0.0029940 k( 199) = ( 0.5120968 0.2537548 0.2238781), wk = 0.0029940 k( 200) = ( 0.5161290 0.2421146 0.2304627), wk = 0.0029940 k( 201) = ( 0.5201613 0.2304745 0.2370474), wk = 0.0029940 k( 202) = ( 0.5241936 0.2188344 0.2436320), wk = 0.0029940 k( 203) = ( 0.5282258 0.2071943 0.2502167), wk = 0.0029940 k( 204) = ( 0.5322581 0.1955541 0.2568013), wk = 0.0029940 k( 205) = ( 0.5362903 0.1839140 0.2633860), wk = 0.0029940 k( 206) = ( 0.5403226 0.1722739 0.2699706), wk = 0.0029940 k( 207) = ( 0.5443548 0.1606337 0.2765553), wk = 0.0029940 k( 208) = ( 0.5483871 0.1489936 0.2831399), wk = 0.0029940 k( 209) = ( 0.5524193 0.1373535 0.2897246), wk = 0.0029940 k( 210) = ( 0.5564516 0.1257134 0.2963092), wk = 0.0029940 k( 211) = ( 0.5604839 0.1140732 0.3028939), wk = 0.0029940 k( 212) = ( 0.5645161 0.1024331 0.3094785), wk = 0.0029940 k( 213) = ( 0.5685484 0.0907930 0.3160632), wk = 0.0029940 k( 214) = ( 0.5725807 0.0791529 0.3226478), wk = 0.0029940 k( 215) = ( 0.5766129 0.0675127 0.3292325), wk = 0.0029940 k( 216) = ( 0.5806452 0.0558726 0.3358171), wk = 0.0029940 k( 217) = ( 0.5846774 0.0442325 0.3424018), wk = 0.0029940 k( 218) = ( 0.5887097 0.0325924 0.3489864), wk = 0.0029940 k( 219) = ( 0.5927419 0.0209522 0.3555711), wk = 0.0029940 k( 220) = ( 0.5967742 0.0093121 0.3621557), wk = 0.0029940 k( 221) = ( 0.6008064 -0.0023280 0.3687404), wk = 0.0029940 k( 222) = ( 0.6048387 -0.0139682 0.3753250), wk = 0.0029940 k( 223) = ( 0.6088710 -0.0256083 0.3819097), wk = 0.0029940 k( 224) = ( 0.6129032 -0.0372484 0.3884943), wk = 0.0029940 k( 225) = ( 0.6169355 -0.0488885 0.3950790), wk = 0.0029940 k( 226) = ( 0.6209677 -0.0605287 0.4016636), wk = 0.0029940 k( 227) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029940 k( 228) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029940 k( 229) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0029940 k( 230) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0029940 k( 231) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0029940 k( 232) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0029940 k( 233) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0029940 k( 234) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0029940 k( 235) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0029940 k( 236) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0029940 k( 237) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0029940 k( 238) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0029940 k( 239) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0029940 k( 240) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0029940 k( 241) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0029940 k( 242) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0029940 k( 243) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0029940 k( 244) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0029940 k( 245) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0029940 k( 246) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029940 k( 247) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029940 k( 248) = ( 0.5000000 0.0080187 0.6010322), wk = 0.0029940 k( 249) = ( 0.5000000 0.0160375 0.5896920), wk = 0.0029940 k( 250) = ( 0.5000000 0.0240563 0.5783518), wk = 0.0029940 k( 251) = ( 0.5000000 0.0320750 0.5670115), wk = 0.0029940 k( 252) = ( 0.5000000 0.0400938 0.5556713), wk = 0.0029940 k( 253) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0029940 k( 254) = ( 0.5000000 0.0561313 0.5329908), wk = 0.0029940 k( 255) = ( 0.5000000 0.0641500 0.5216506), wk = 0.0029940 k( 256) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0029940 k( 257) = ( 0.5000000 0.0801875 0.4989701), wk = 0.0029940 k( 258) = ( 0.5000000 0.0882063 0.4876299), wk = 0.0029940 k( 259) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0029940 k( 260) = ( 0.5000000 0.1042438 0.4649494), wk = 0.0029940 k( 261) = ( 0.5000000 0.1122625 0.4536092), wk = 0.0029940 k( 262) = ( 0.5000000 0.1202813 0.4422690), wk = 0.0029940 k( 263) = ( 0.5000000 0.1283001 0.4309288), wk = 0.0029940 k( 264) = ( 0.5000000 0.1363188 0.4195885), wk = 0.0029940 k( 265) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0029940 k( 266) = ( 0.5000000 0.1523563 0.3969081), wk = 0.0029940 k( 267) = ( 0.5000000 0.1603751 0.3855678), wk = 0.0029940 k( 268) = ( 0.5000000 0.1683938 0.3742276), wk = 0.0029940 k( 269) = ( 0.5000000 0.1764126 0.3628874), wk = 0.0029940 k( 270) = ( 0.5000000 0.1844313 0.3515471), wk = 0.0029940 k( 271) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0029940 k( 272) = ( 0.5000000 0.2004688 0.3288667), wk = 0.0029940 k( 273) = ( 0.5000000 0.2084876 0.3175264), wk = 0.0029940 k( 274) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0029940 k( 275) = ( 0.5000000 0.2245251 0.2948460), wk = 0.0029940 k( 276) = ( 0.5000000 0.2325439 0.2835058), wk = 0.0029940 k( 277) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0029940 k( 278) = ( 0.5000000 0.2485814 0.2608253), wk = 0.0029940 k( 279) = ( 0.5000000 0.2566001 0.2494851), wk = 0.0029940 k( 280) = ( 0.5000000 0.2646189 0.2381448), wk = 0.0029940 k( 281) = ( 0.5000000 0.2726376 0.2268046), wk = 0.0029940 k( 282) = ( 0.5000000 0.2806564 0.2154644), wk = 0.0029940 k( 283) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 284) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 285) = ( 0.4959677 0.2863471 0.2172935), wk = 0.0029940 k( 286) = ( 0.4919355 0.2840191 0.2304627), wk = 0.0029940 k( 287) = ( 0.4879032 0.2816911 0.2436320), wk = 0.0029940 k( 288) = ( 0.4838710 0.2793630 0.2568013), wk = 0.0029940 k( 289) = ( 0.4798387 0.2770350 0.2699706), wk = 0.0029940 k( 290) = ( 0.4758064 0.2747070 0.2831399), wk = 0.0029940 k( 291) = ( 0.4717742 0.2723790 0.2963092), wk = 0.0029940 k( 292) = ( 0.4677419 0.2700509 0.3094785), wk = 0.0029940 k( 293) = ( 0.4637097 0.2677229 0.3226478), wk = 0.0029940 k( 294) = ( 0.4596774 0.2653949 0.3358171), wk = 0.0029940 k( 295) = ( 0.4556452 0.2630669 0.3489864), wk = 0.0029940 k( 296) = ( 0.4516129 0.2607388 0.3621557), wk = 0.0029940 k( 297) = ( 0.4475807 0.2584108 0.3753250), wk = 0.0029940 k( 298) = ( 0.4435484 0.2560828 0.3884943), wk = 0.0029940 k( 299) = ( 0.4395161 0.2537548 0.4016636), wk = 0.0029940 k( 300) = ( 0.4354839 0.2514267 0.4148329), wk = 0.0029940 k( 301) = ( 0.4314516 0.2490987 0.4280022), wk = 0.0029940 k( 302) = ( 0.4274193 0.2467707 0.4411715), wk = 0.0029940 k( 303) = ( 0.4233871 0.2444427 0.4543408), wk = 0.0029940 k( 304) = ( 0.4193548 0.2421146 0.4675101), wk = 0.0029940 k( 305) = ( 0.4153226 0.2397866 0.4806794), wk = 0.0029940 k( 306) = ( 0.4112903 0.2374586 0.4938487), wk = 0.0029940 k( 307) = ( 0.4072581 0.2351306 0.5070180), wk = 0.0029940 k( 308) = ( 0.4032258 0.2328025 0.5201873), wk = 0.0029940 k( 309) = ( 0.3991936 0.2304745 0.5333566), wk = 0.0029940 k( 310) = ( 0.3951613 0.2281465 0.5465259), wk = 0.0029940 k( 311) = ( 0.3911290 0.2258185 0.5596952), wk = 0.0029940 k( 312) = ( 0.3870968 0.2234904 0.5728645), wk = 0.0029940 k( 313) = ( 0.3830645 0.2211624 0.5860338), wk = 0.0029940 k( 314) = ( 0.3790323 0.2188344 0.5992031), wk = 0.0029940 k( 315) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029940 k( 316) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029940 k( 317) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0029940 k( 318) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0029940 k( 319) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0029940 k( 320) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0029940 k( 321) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0029940 k( 322) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0029940 k( 323) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0029940 k( 324) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0029940 k( 325) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0029940 k( 326) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0029940 k( 327) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0029940 k( 328) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0029940 k( 329) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0029940 k( 330) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0029940 k( 331) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0029940 k( 332) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0029940 k( 333) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0029940 k( 334) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029940 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 2) = ( 0.0100000 -0.0000000 0.0100000), wk = 0.0029940 k( 3) = ( 0.0200000 -0.0000000 0.0200000), wk = 0.0029940 k( 4) = ( 0.0300000 -0.0000000 0.0300000), wk = 0.0029940 k( 5) = ( 0.0400000 -0.0000000 0.0400000), wk = 0.0029940 k( 6) = ( 0.0500000 -0.0000000 0.0500000), wk = 0.0029940 k( 7) = ( 0.0600000 -0.0000000 0.0600000), wk = 0.0029940 k( 8) = ( 0.0700000 -0.0000000 0.0700000), wk = 0.0029940 k( 9) = ( 0.0800000 -0.0000000 0.0800000), wk = 0.0029940 k( 10) = ( 0.0900000 -0.0000000 0.0900000), wk = 0.0029940 k( 11) = ( 0.1000000 -0.0000000 0.1000000), wk = 0.0029940 k( 12) = ( 0.1100000 0.0000000 0.1100000), wk = 0.0029940 k( 13) = ( 0.1200000 -0.0000000 0.1200000), wk = 0.0029940 k( 14) = ( 0.1300000 -0.0000000 0.1300000), wk = 0.0029940 k( 15) = ( 0.1400000 -0.0000000 0.1400000), wk = 0.0029940 k( 16) = ( 0.1500000 -0.0000000 0.1500000), wk = 0.0029940 k( 17) = ( 0.1600000 -0.0000000 0.1600000), wk = 0.0029940 k( 18) = ( 0.1700000 -0.0000000 0.1700000), wk = 0.0029940 k( 19) = ( 0.1800000 -0.0000000 0.1800000), wk = 0.0029940 k( 20) = ( 0.1900000 -0.0000000 0.1900000), wk = 0.0029940 k( 21) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0029940 k( 22) = ( 0.2100000 0.0000000 0.2100000), wk = 0.0029940 k( 23) = ( 0.2200000 0.0000000 0.2200000), wk = 0.0029940 k( 24) = ( 0.2300000 -0.0000000 0.2300000), wk = 0.0029940 k( 25) = ( 0.2400000 -0.0000000 0.2400000), wk = 0.0029940 k( 26) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0029940 k( 27) = ( 0.2600000 -0.0000000 0.2600000), wk = 0.0029940 k( 28) = ( 0.2700000 -0.0000000 0.2700000), wk = 0.0029940 k( 29) = ( 0.2800000 -0.0000000 0.2800000), wk = 0.0029940 k( 30) = ( 0.2900000 -0.0000000 0.2900000), wk = 0.0029940 k( 31) = ( 0.3000000 -0.0000000 0.3000000), wk = 0.0029940 k( 32) = ( 0.3100000 -0.0000000 0.3100000), wk = 0.0029940 k( 33) = ( 0.3200000 -0.0000000 0.3200000), wk = 0.0029940 k( 34) = ( 0.3300000 -0.0000000 0.3300000), wk = 0.0029940 k( 35) = ( 0.3400000 -0.0000000 0.3400000), wk = 0.0029940 k( 36) = ( 0.3500000 -0.0000000 0.3500000), wk = 0.0029940 k( 37) = ( 0.3600000 -0.0000000 0.3600000), wk = 0.0029940 k( 38) = ( 0.3700000 -0.0000000 0.3700000), wk = 0.0029940 k( 39) = ( 0.3800000 -0.0000000 0.3800000), wk = 0.0029940 k( 40) = ( 0.3900000 -0.0000000 0.3900000), wk = 0.0029940 k( 41) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0029940 k( 42) = ( 0.4100000 -0.0000000 0.4100000), wk = 0.0029940 k( 43) = ( 0.4200000 0.0000000 0.4200000), wk = 0.0029940 k( 44) = ( 0.4300000 -0.0000000 0.4300000), wk = 0.0029940 k( 45) = ( 0.4400000 0.0000000 0.4400000), wk = 0.0029940 k( 46) = ( 0.4500000 0.0000000 0.4500000), wk = 0.0029940 k( 47) = ( 0.4600000 -0.0000000 0.4600000), wk = 0.0029940 k( 48) = ( 0.4700000 0.0000000 0.4700000), wk = 0.0029940 k( 49) = ( 0.4800000 -0.0000000 0.4800000), wk = 0.0029940 k( 50) = ( 0.4900000 -0.0000000 0.4900000), wk = 0.0029940 k( 51) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029940 k( 52) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029940 k( 53) = ( 0.5000000 0.0100000 0.5100000), wk = 0.0029940 k( 54) = ( 0.5000000 0.0200000 0.5200000), wk = 0.0029940 k( 55) = ( 0.5000000 0.0300000 0.5300000), wk = 0.0029940 k( 56) = ( 0.5000000 0.0400000 0.5400000), wk = 0.0029940 k( 57) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0029940 k( 58) = ( 0.5000000 0.0600000 0.5600000), wk = 0.0029940 k( 59) = ( 0.5000000 0.0700000 0.5700000), wk = 0.0029940 k( 60) = ( 0.5000000 0.0800000 0.5800000), wk = 0.0029940 k( 61) = ( 0.5000000 0.0900000 0.5900000), wk = 0.0029940 k( 62) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0029940 k( 63) = ( 0.5000000 0.1100000 0.6100000), wk = 0.0029940 k( 64) = ( 0.5000000 0.1200000 0.6200000), wk = 0.0029940 k( 65) = ( 0.5000000 0.1300000 0.6300000), wk = 0.0029940 k( 66) = ( 0.5000000 0.1400000 0.6400000), wk = 0.0029940 k( 67) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0029940 k( 68) = ( 0.5000000 0.1600000 0.6600000), wk = 0.0029940 k( 69) = ( 0.5000000 0.1700000 0.6700000), wk = 0.0029940 k( 70) = ( 0.5000000 0.1800000 0.6800000), wk = 0.0029940 k( 71) = ( 0.5000000 0.1900000 0.6900000), wk = 0.0029940 k( 72) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0029940 k( 73) = ( 0.5000000 0.2100000 0.7100000), wk = 0.0029940 k( 74) = ( 0.5000000 0.2200000 0.7200000), wk = 0.0029940 k( 75) = ( 0.5000000 0.2300000 0.7300000), wk = 0.0029940 k( 76) = ( 0.5000000 0.2400000 0.7400000), wk = 0.0029940 k( 77) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029940 k( 78) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029940 k( 79) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0029940 k( 80) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0029940 k( 81) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0029940 k( 82) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0029940 k( 83) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0029940 k( 84) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0029940 k( 85) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0029940 k( 86) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0029940 k( 87) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0029940 k( 88) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0029940 k( 89) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0029940 k( 90) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0029940 k( 91) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0029940 k( 92) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0029940 k( 93) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0029940 k( 94) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0029940 k( 95) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0029940 k( 96) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029940 k( 97) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029940 k( 98) = ( 0.3679245 0.3679245 0.7358491), wk = 0.0029940 k( 99) = ( 0.3608491 0.3608491 0.7216981), wk = 0.0029940 k( 100) = ( 0.3537736 0.3537736 0.7075472), wk = 0.0029940 k( 101) = ( 0.3466981 0.3466981 0.6933962), wk = 0.0029940 k( 102) = ( 0.3396226 0.3396226 0.6792453), wk = 0.0029940 k( 103) = ( 0.3325472 0.3325472 0.6650943), wk = 0.0029940 k( 104) = ( 0.3254717 0.3254717 0.6509434), wk = 0.0029940 k( 105) = ( 0.3183962 0.3183962 0.6367924), wk = 0.0029940 k( 106) = ( 0.3113207 0.3113207 0.6226415), wk = 0.0029940 k( 107) = ( 0.3042453 0.3042453 0.6084906), wk = 0.0029940 k( 108) = ( 0.2971698 0.2971698 0.5943396), wk = 0.0029940 k( 109) = ( 0.2900943 0.2900943 0.5801887), wk = 0.0029940 k( 110) = ( 0.2830189 0.2830189 0.5660377), wk = 0.0029940 k( 111) = ( 0.2759434 0.2759434 0.5518868), wk = 0.0029940 k( 112) = ( 0.2688679 0.2688679 0.5377359), wk = 0.0029940 k( 113) = ( 0.2617925 0.2617925 0.5235849), wk = 0.0029940 k( 114) = ( 0.2547170 0.2547170 0.5094340), wk = 0.0029940 k( 115) = ( 0.2476415 0.2476415 0.4952830), wk = 0.0029940 k( 116) = ( 0.2405660 0.2405660 0.4811321), wk = 0.0029940 k( 117) = ( 0.2334906 0.2334906 0.4669811), wk = 0.0029940 k( 118) = ( 0.2264151 0.2264151 0.4528302), wk = 0.0029940 k( 119) = ( 0.2193396 0.2193396 0.4386793), wk = 0.0029940 k( 120) = ( 0.2122642 0.2122642 0.4245283), wk = 0.0029940 k( 121) = ( 0.2051887 0.2051887 0.4103774), wk = 0.0029940 k( 122) = ( 0.1981132 0.1981132 0.3962264), wk = 0.0029940 k( 123) = ( 0.1910377 0.1910377 0.3820755), wk = 0.0029940 k( 124) = ( 0.1839623 0.1839623 0.3679245), wk = 0.0029940 k( 125) = ( 0.1768868 0.1768868 0.3537736), wk = 0.0029940 k( 126) = ( 0.1698113 0.1698113 0.3396226), wk = 0.0029940 k( 127) = ( 0.1627358 0.1627358 0.3254717), wk = 0.0029940 k( 128) = ( 0.1556604 0.1556604 0.3113207), wk = 0.0029940 k( 129) = ( 0.1485849 0.1485849 0.2971698), wk = 0.0029940 k( 130) = ( 0.1415094 0.1415094 0.2830189), wk = 0.0029940 k( 131) = ( 0.1344340 0.1344340 0.2688679), wk = 0.0029940 k( 132) = ( 0.1273585 0.1273585 0.2547170), wk = 0.0029940 k( 133) = ( 0.1202830 0.1202830 0.2405660), wk = 0.0029940 k( 134) = ( 0.1132076 0.1132076 0.2264151), wk = 0.0029940 k( 135) = ( 0.1061321 0.1061321 0.2122642), wk = 0.0029940 k( 136) = ( 0.0990566 0.0990566 0.1981132), wk = 0.0029940 k( 137) = ( 0.0919811 0.0919811 0.1839623), wk = 0.0029940 k( 138) = ( 0.0849057 0.0849057 0.1698113), wk = 0.0029940 k( 139) = ( 0.0778302 0.0778302 0.1556604), wk = 0.0029940 k( 140) = ( 0.0707547 0.0707547 0.1415094), wk = 0.0029940 k( 141) = ( 0.0636793 0.0636793 0.1273585), wk = 0.0029940 k( 142) = ( 0.0566038 0.0566038 0.1132076), wk = 0.0029940 k( 143) = ( 0.0495283 0.0495283 0.0990566), wk = 0.0029940 k( 144) = ( 0.0424528 0.0424528 0.0849057), wk = 0.0029940 k( 145) = ( 0.0353774 0.0353774 0.0707547), wk = 0.0029940 k( 146) = ( 0.0283019 0.0283019 0.0566038), wk = 0.0029940 k( 147) = ( 0.0212264 0.0212264 0.0424528), wk = 0.0029940 k( 148) = ( 0.0141509 0.0141509 0.0283019), wk = 0.0029940 k( 149) = ( 0.0070755 0.0070755 0.0141509), wk = 0.0029940 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 152) = ( 0.0113636 0.0113636 0.0113636), wk = 0.0029940 k( 153) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0029940 k( 154) = ( 0.0340909 0.0340909 0.0340909), wk = 0.0029940 k( 155) = ( 0.0454546 0.0454546 0.0454546), wk = 0.0029940 k( 156) = ( 0.0568182 0.0568182 0.0568182), wk = 0.0029940 k( 157) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0029940 k( 158) = ( 0.0795455 0.0795455 0.0795455), wk = 0.0029940 k( 159) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0029940 k( 160) = ( 0.1022727 0.1022727 0.1022727), wk = 0.0029940 k( 161) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0029940 k( 162) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0029940 k( 163) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0029940 k( 164) = ( 0.1477273 0.1477273 0.1477273), wk = 0.0029940 k( 165) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0029940 k( 166) = ( 0.1704546 0.1704546 0.1704546), wk = 0.0029940 k( 167) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0029940 k( 168) = ( 0.1931818 0.1931818 0.1931818), wk = 0.0029940 k( 169) = ( 0.2045454 0.2045454 0.2045454), wk = 0.0029940 k( 170) = ( 0.2159091 0.2159091 0.2159091), wk = 0.0029940 k( 171) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0029940 k( 172) = ( 0.2386364 0.2386364 0.2386364), wk = 0.0029940 k( 173) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029940 k( 174) = ( 0.2613636 0.2613636 0.2613636), wk = 0.0029940 k( 175) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0029940 k( 176) = ( 0.2840909 0.2840909 0.2840909), wk = 0.0029940 k( 177) = ( 0.2954545 0.2954545 0.2954545), wk = 0.0029940 k( 178) = ( 0.3068182 0.3068182 0.3068182), wk = 0.0029940 k( 179) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0029940 k( 180) = ( 0.3295455 0.3295455 0.3295455), wk = 0.0029940 k( 181) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0029940 k( 182) = ( 0.3522727 0.3522727 0.3522727), wk = 0.0029940 k( 183) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0029940 k( 184) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0029940 k( 185) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0029940 k( 186) = ( 0.3977273 0.3977273 0.3977273), wk = 0.0029940 k( 187) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0029940 k( 188) = ( 0.4204545 0.4204545 0.4204545), wk = 0.0029940 k( 189) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0029940 k( 190) = ( 0.4431818 0.4431818 0.4431818), wk = 0.0029940 k( 191) = ( 0.4545455 0.4545455 0.4545454), wk = 0.0029940 k( 192) = ( 0.4659091 0.4659091 0.4659091), wk = 0.0029940 k( 193) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0029940 k( 194) = ( 0.4886364 0.4886364 0.4886364), wk = 0.0029940 k( 195) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 196) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 197) = ( 0.5040323 0.4919355 0.5040323), wk = 0.0029940 k( 198) = ( 0.5080645 0.4838710 0.5080645), wk = 0.0029940 k( 199) = ( 0.5120968 0.4758064 0.5120968), wk = 0.0029940 k( 200) = ( 0.5161290 0.4677419 0.5161290), wk = 0.0029940 k( 201) = ( 0.5201613 0.4596774 0.5201613), wk = 0.0029940 k( 202) = ( 0.5241936 0.4516129 0.5241936), wk = 0.0029940 k( 203) = ( 0.5282258 0.4435484 0.5282258), wk = 0.0029940 k( 204) = ( 0.5322581 0.4354839 0.5322581), wk = 0.0029940 k( 205) = ( 0.5362903 0.4274193 0.5362903), wk = 0.0029940 k( 206) = ( 0.5403226 0.4193548 0.5403226), wk = 0.0029940 k( 207) = ( 0.5443548 0.4112903 0.5443548), wk = 0.0029940 k( 208) = ( 0.5483871 0.4032258 0.5483871), wk = 0.0029940 k( 209) = ( 0.5524193 0.3951613 0.5524193), wk = 0.0029940 k( 210) = ( 0.5564516 0.3870968 0.5564516), wk = 0.0029940 k( 211) = ( 0.5604839 0.3790323 0.5604839), wk = 0.0029940 k( 212) = ( 0.5645161 0.3709677 0.5645161), wk = 0.0029940 k( 213) = ( 0.5685484 0.3629032 0.5685484), wk = 0.0029940 k( 214) = ( 0.5725807 0.3548387 0.5725807), wk = 0.0029940 k( 215) = ( 0.5766129 0.3467742 0.5766129), wk = 0.0029940 k( 216) = ( 0.5806452 0.3387097 0.5806452), wk = 0.0029940 k( 217) = ( 0.5846774 0.3306452 0.5846774), wk = 0.0029940 k( 218) = ( 0.5887097 0.3225807 0.5887097), wk = 0.0029940 k( 219) = ( 0.5927419 0.3145161 0.5927419), wk = 0.0029940 k( 220) = ( 0.5967742 0.3064516 0.5967742), wk = 0.0029940 k( 221) = ( 0.6008064 0.2983871 0.6008064), wk = 0.0029940 k( 222) = ( 0.6048387 0.2903226 0.6048387), wk = 0.0029940 k( 223) = ( 0.6088710 0.2822581 0.6088710), wk = 0.0029940 k( 224) = ( 0.6129032 0.2741935 0.6129032), wk = 0.0029940 k( 225) = ( 0.6169355 0.2661290 0.6169355), wk = 0.0029940 k( 226) = ( 0.6209677 0.2580645 0.6209677), wk = 0.0029940 k( 227) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029940 k( 228) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029940 k( 229) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0029940 k( 230) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0029940 k( 231) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0029940 k( 232) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0029940 k( 233) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0029940 k( 234) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0029940 k( 235) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0029940 k( 236) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0029940 k( 237) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0029940 k( 238) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0029940 k( 239) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0029940 k( 240) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0029940 k( 241) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0029940 k( 242) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0029940 k( 243) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0029940 k( 244) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0029940 k( 245) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0029940 k( 246) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029940 k( 247) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029940 k( 248) = ( 0.5000000 0.2569444 0.7430556), wk = 0.0029940 k( 249) = ( 0.5000000 0.2638889 0.7361111), wk = 0.0029940 k( 250) = ( 0.5000000 0.2708333 0.7291667), wk = 0.0029940 k( 251) = ( 0.5000000 0.2777778 0.7222222), wk = 0.0029940 k( 252) = ( 0.5000000 0.2847222 0.7152778), wk = 0.0029940 k( 253) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0029940 k( 254) = ( 0.5000000 0.2986111 0.7013889), wk = 0.0029940 k( 255) = ( 0.5000000 0.3055556 0.6944444), wk = 0.0029940 k( 256) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0029940 k( 257) = ( 0.5000000 0.3194444 0.6805556), wk = 0.0029940 k( 258) = ( 0.5000000 0.3263889 0.6736111), wk = 0.0029940 k( 259) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0029940 k( 260) = ( 0.5000000 0.3402778 0.6597222), wk = 0.0029940 k( 261) = ( 0.5000000 0.3472222 0.6527778), wk = 0.0029940 k( 262) = ( 0.5000000 0.3541667 0.6458333), wk = 0.0029940 k( 263) = ( 0.5000000 0.3611111 0.6388889), wk = 0.0029940 k( 264) = ( 0.5000000 0.3680556 0.6319444), wk = 0.0029940 k( 265) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0029940 k( 266) = ( 0.5000000 0.3819444 0.6180556), wk = 0.0029940 k( 267) = ( 0.5000000 0.3888889 0.6111111), wk = 0.0029940 k( 268) = ( 0.5000000 0.3958333 0.6041667), wk = 0.0029940 k( 269) = ( 0.5000000 0.4027778 0.5972222), wk = 0.0029940 k( 270) = ( 0.5000000 0.4097222 0.5902778), wk = 0.0029940 k( 271) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0029940 k( 272) = ( 0.5000000 0.4236111 0.5763889), wk = 0.0029940 k( 273) = ( 0.5000000 0.4305556 0.5694444), wk = 0.0029940 k( 274) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0029940 k( 275) = ( 0.5000000 0.4444444 0.5555556), wk = 0.0029940 k( 276) = ( 0.5000000 0.4513889 0.5486111), wk = 0.0029940 k( 277) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0029940 k( 278) = ( 0.5000000 0.4652778 0.5347222), wk = 0.0029940 k( 279) = ( 0.5000000 0.4722222 0.5277778), wk = 0.0029940 k( 280) = ( 0.5000000 0.4791667 0.5208333), wk = 0.0029940 k( 281) = ( 0.5000000 0.4861111 0.5138889), wk = 0.0029940 k( 282) = ( 0.5000000 0.4930556 0.5069444), wk = 0.0029940 k( 283) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 284) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 285) = ( 0.4959677 0.4959677 0.5080645), wk = 0.0029940 k( 286) = ( 0.4919355 0.4919355 0.5161290), wk = 0.0029940 k( 287) = ( 0.4879032 0.4879032 0.5241936), wk = 0.0029940 k( 288) = ( 0.4838710 0.4838710 0.5322581), wk = 0.0029940 k( 289) = ( 0.4798387 0.4798387 0.5403226), wk = 0.0029940 k( 290) = ( 0.4758064 0.4758064 0.5483871), wk = 0.0029940 k( 291) = ( 0.4717742 0.4717742 0.5564516), wk = 0.0029940 k( 292) = ( 0.4677419 0.4677419 0.5645161), wk = 0.0029940 k( 293) = ( 0.4637097 0.4637097 0.5725807), wk = 0.0029940 k( 294) = ( 0.4596774 0.4596774 0.5806452), wk = 0.0029940 k( 295) = ( 0.4556452 0.4556452 0.5887097), wk = 0.0029940 k( 296) = ( 0.4516129 0.4516129 0.5967742), wk = 0.0029940 k( 297) = ( 0.4475807 0.4475807 0.6048387), wk = 0.0029940 k( 298) = ( 0.4435484 0.4435484 0.6129032), wk = 0.0029940 k( 299) = ( 0.4395161 0.4395161 0.6209677), wk = 0.0029940 k( 300) = ( 0.4354839 0.4354839 0.6290323), wk = 0.0029940 k( 301) = ( 0.4314516 0.4314516 0.6370968), wk = 0.0029940 k( 302) = ( 0.4274193 0.4274193 0.6451613), wk = 0.0029940 k( 303) = ( 0.4233871 0.4233871 0.6532258), wk = 0.0029940 k( 304) = ( 0.4193548 0.4193548 0.6612903), wk = 0.0029940 k( 305) = ( 0.4153226 0.4153226 0.6693548), wk = 0.0029940 k( 306) = ( 0.4112903 0.4112903 0.6774193), wk = 0.0029940 k( 307) = ( 0.4072581 0.4072581 0.6854839), wk = 0.0029940 k( 308) = ( 0.4032258 0.4032258 0.6935484), wk = 0.0029940 k( 309) = ( 0.3991936 0.3991936 0.7016129), wk = 0.0029940 k( 310) = ( 0.3951613 0.3951613 0.7096774), wk = 0.0029940 k( 311) = ( 0.3911290 0.3911290 0.7177419), wk = 0.0029940 k( 312) = ( 0.3870968 0.3870968 0.7258064), wk = 0.0029940 k( 313) = ( 0.3830645 0.3830645 0.7338710), wk = 0.0029940 k( 314) = ( 0.3790323 0.3790323 0.7419355), wk = 0.0029940 k( 315) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029940 k( 316) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029940 k( 317) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0029940 k( 318) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0029940 k( 319) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0029940 k( 320) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0029940 k( 321) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0029940 k( 322) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0029940 k( 323) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0029940 k( 324) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0029940 k( 325) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0029940 k( 326) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0029940 k( 327) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0029940 k( 328) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0029940 k( 329) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0029940 k( 330) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0029940 k( 331) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0029940 k( 332) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0029940 k( 333) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0029940 k( 334) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029940 Dense grid: 24045 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 18053 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 126, 28) NL pseudopotentials 0.07 Mb ( 63, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 668) G-vector shells 0.00 Mb ( 219) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 126, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.06 Mb ( 68, 2, 28) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./TlCl.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.2 secs Computing kpt #: 2 total cpu time spent up to now is 2.3 secs Computing kpt #: 3 total cpu time spent up to now is 2.5 secs Computing kpt #: 4 total cpu time spent up to now is 2.7 secs Computing kpt #: 5 total cpu time spent up to now is 2.9 secs Computing kpt #: 6 total cpu time spent up to now is 3.1 secs Computing kpt #: 7 total cpu time spent up to now is 3.3 secs Computing kpt #: 8 total cpu time spent up to now is 3.5 secs Computing kpt #: 9 total cpu time spent up to now is 3.7 secs Computing kpt #: 10 total cpu time spent up to now is 3.8 secs Computing kpt #: 11 total cpu time spent up to now is 4.0 secs Computing kpt #: 12 total cpu time spent up to now is 4.1 secs Computing kpt #: 13 total cpu time spent up to now is 4.2 secs Computing kpt #: 14 total cpu time spent up to now is 4.4 secs Computing kpt #: 15 total cpu time spent up to now is 4.5 secs Computing kpt #: 16 total cpu time spent up to now is 4.7 secs Computing kpt #: 17 total cpu time spent up to now is 4.8 secs Computing kpt #: 18 total cpu time spent up to now is 5.0 secs Computing kpt #: 19 total cpu time spent up to now is 5.1 secs Computing kpt #: 20 total cpu time spent up to now is 5.2 secs Computing kpt #: 21 total cpu time spent up to now is 5.4 secs Computing kpt #: 22 total cpu time spent up to now is 5.5 secs Computing kpt #: 23 total cpu time spent up to now is 5.6 secs Computing kpt #: 24 total cpu time spent up to now is 5.8 secs Computing kpt #: 25 total cpu time spent up to now is 5.9 secs Computing kpt #: 26 total cpu time spent up to now is 6.0 secs Computing kpt #: 27 total cpu time spent up to now is 6.2 secs Computing kpt #: 28 total cpu time spent up to now is 6.3 secs Computing kpt #: 29 total cpu time spent up to now is 6.4 secs Computing kpt #: 30 total cpu time spent up to now is 6.5 secs Computing kpt #: 31 total cpu time spent up to now is 6.7 secs Computing kpt #: 32 total cpu time spent up to now is 6.8 secs Computing kpt #: 33 total cpu time spent up to now is 6.9 secs Computing kpt #: 34 total cpu time spent up to now is 7.0 secs Computing kpt #: 35 total cpu time spent up to now is 7.2 secs Computing kpt #: 36 total cpu time spent up to now is 7.3 secs Computing kpt #: 37 total cpu time spent up to now is 7.4 secs Computing kpt #: 38 total cpu time spent up to now is 7.5 secs Computing kpt #: 39 total cpu time spent up to now is 7.7 secs Computing kpt #: 40 total cpu time spent up to now is 7.8 secs Computing kpt #: 41 total cpu time spent up to now is 7.9 secs Computing kpt #: 42 total cpu time spent up to now is 8.0 secs Computing kpt #: 43 total cpu time spent up to now is 8.2 secs Computing kpt #: 44 total cpu time spent up to now is 8.3 secs Computing kpt #: 45 total cpu time spent up to now is 8.4 secs Computing kpt #: 46 total cpu time spent up to now is 8.5 secs Computing kpt #: 47 total cpu time spent up to now is 8.6 secs Computing kpt #: 48 total cpu time spent up to now is 8.8 secs Computing kpt #: 49 total cpu time spent up to now is 8.9 secs Computing kpt #: 50 total cpu time spent up to now is 9.0 secs Computing kpt #: 51 total cpu time spent up to now is 9.1 secs Computing kpt #: 52 total cpu time spent up to now is 9.2 secs Computing kpt #: 53 total cpu time spent up to now is 9.3 secs Computing kpt #: 54 total cpu time spent up to now is 9.5 secs Computing kpt #: 55 total cpu time spent up to now is 9.6 secs Computing kpt #: 56 total cpu time spent up to now is 9.7 secs Computing kpt #: 57 total cpu time spent up to now is 9.8 secs Computing kpt #: 58 total cpu time spent up to now is 9.9 secs Computing kpt #: 59 total cpu time spent up to now is 10.0 secs Computing kpt #: 60 total cpu time spent up to now is 10.2 secs Computing kpt #: 61 total cpu time spent up to now is 10.3 secs Computing kpt #: 62 total cpu time spent up to now is 10.4 secs Computing kpt #: 63 total cpu time spent up to now is 10.5 secs Computing kpt #: 64 total cpu time spent up to now is 10.7 secs Computing kpt #: 65 total cpu time spent up to now is 10.8 secs Computing kpt #: 66 total cpu time spent up to now is 10.9 secs Computing kpt #: 67 total cpu time spent up to now is 11.0 secs Computing kpt #: 68 total cpu time spent up to now is 11.2 secs Computing kpt #: 69 total cpu time spent up to now is 11.3 secs Computing kpt #: 70 total cpu time spent up to now is 11.4 secs Computing kpt #: 71 total cpu time spent up to now is 11.6 secs Computing kpt #: 72 total cpu time spent up to now is 11.7 secs Computing kpt #: 73 total cpu time spent up to now is 11.8 secs Computing kpt #: 74 total cpu time spent up to now is 12.0 secs Computing kpt #: 75 total cpu time spent up to now is 12.1 secs Computing kpt #: 76 total cpu time spent up to now is 12.3 secs Computing kpt #: 77 total cpu time spent up to now is 12.5 secs Computing kpt #: 78 total cpu time spent up to now is 12.6 secs Computing kpt #: 79 total cpu time spent up to now is 12.8 secs Computing kpt #: 80 total cpu time spent up to now is 12.9 secs Computing kpt #: 81 total cpu time spent up to now is 13.1 secs Computing kpt #: 82 total cpu time spent up to now is 13.3 secs Computing kpt #: 83 total cpu time spent up to now is 13.4 secs Computing kpt #: 84 total cpu time spent up to now is 13.6 secs Computing kpt #: 85 total cpu time spent up to now is 13.7 secs Computing kpt #: 86 total cpu time spent up to now is 13.8 secs Computing kpt #: 87 total cpu time spent up to now is 14.0 secs Computing kpt #: 88 total cpu time spent up to now is 14.1 secs Computing kpt #: 89 total cpu time spent up to now is 14.3 secs Computing kpt #: 90 total cpu time spent up to now is 14.4 secs Computing kpt #: 91 total cpu time spent up to now is 14.6 secs Computing kpt #: 92 total cpu time spent up to now is 14.7 secs Computing kpt #: 93 total cpu time spent up to now is 14.9 secs Computing kpt #: 94 total cpu time spent up to now is 15.0 secs Computing kpt #: 95 total cpu time spent up to now is 15.1 secs Computing kpt #: 96 total cpu time spent up to now is 15.3 secs Computing kpt #: 97 total cpu time spent up to now is 15.4 secs Computing kpt #: 98 total cpu time spent up to now is 15.6 secs Computing kpt #: 99 total cpu time spent up to now is 15.7 secs Computing kpt #: 100 total cpu time spent up to now is 15.8 secs Computing kpt #: 101 total cpu time spent up to now is 16.0 secs Computing kpt #: 102 total cpu 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19.5 secs Computing kpt #: 118 total cpu time spent up to now is 19.8 secs Computing kpt #: 119 total cpu time spent up to now is 20.0 secs Computing kpt #: 120 total cpu time spent up to now is 20.2 secs Computing kpt #: 121 total cpu time spent up to now is 20.4 secs Computing kpt #: 122 total cpu time spent up to now is 20.7 secs Computing kpt #: 123 total cpu time spent up to now is 21.0 secs Computing kpt #: 124 total cpu time spent up to now is 21.2 secs Computing kpt #: 125 total cpu time spent up to now is 21.4 secs Computing kpt #: 126 total cpu time spent up to now is 21.7 secs Computing kpt #: 127 total cpu time spent up to now is 22.0 secs Computing kpt #: 128 total cpu time spent up to now is 22.2 secs Computing kpt #: 129 total cpu time spent up to now is 22.5 secs Computing kpt #: 130 total cpu time spent up to now is 22.7 secs Computing kpt #: 131 total cpu time spent up to now is 23.0 secs Computing kpt #: 132 total cpu time spent up to now is 23.2 secs Computing kpt #: 133 total cpu time spent up to now is 23.5 secs Computing kpt #: 134 total cpu time spent up to now is 23.8 secs Computing kpt #: 135 total cpu time spent up to now is 24.0 secs Computing kpt #: 136 total cpu time spent up to now is 24.3 secs Computing kpt #: 137 total cpu time spent up to now is 24.6 secs Computing kpt #: 138 total cpu time spent up to now is 24.9 secs Computing kpt #: 139 total cpu time spent up to now is 25.2 secs Computing kpt #: 140 total cpu time spent up to now is 25.5 secs Computing kpt #: 141 total cpu time spent up to now is 25.7 secs Computing kpt #: 142 total cpu time spent up to now is 26.0 secs Computing kpt #: 143 total cpu time spent up to now is 26.3 secs Computing kpt #: 144 total cpu time spent up to now is 26.6 secs Computing kpt #: 145 total cpu time spent up to now is 26.8 secs Computing kpt #: 146 total cpu time spent up to now is 27.1 secs Computing kpt #: 147 total cpu time spent up to now is 27.4 secs Computing kpt #: 148 total cpu time spent up to now is 27.7 secs Computing kpt #: 149 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 28.3 secs Computing kpt #: 150 total cpu time spent up to now is 28.5 secs Computing kpt #: 151 total cpu time spent up to now is 28.7 secs Computing kpt #: 152 total cpu time spent up to now is 29.2 secs Computing kpt #: 153 total cpu time spent up to now is 29.6 secs Computing kpt #: 154 total cpu time spent up to now is 29.9 secs Computing kpt #: 155 total cpu time spent up to now is 30.2 secs Computing kpt #: 156 total cpu time spent up to now is 30.5 secs Computing kpt #: 157 total cpu time spent up to now is 30.8 secs Computing kpt #: 158 total cpu time spent up to now is 31.0 secs Computing kpt #: 159 total cpu time spent up to now is 31.2 secs Computing kpt #: 160 total cpu time spent up to now is 31.5 secs Computing kpt #: 161 total cpu time spent up to now is 31.7 secs Computing kpt #: 162 total cpu time spent up to now is 31.9 secs Computing kpt #: 163 total cpu time spent up to now is 32.1 secs Computing kpt #: 164 total cpu time spent up to now is 32.3 secs Computing kpt #: 165 total cpu time spent up to now is 32.5 secs Computing kpt #: 166 total cpu time spent up to now is 32.7 secs Computing kpt #: 167 total cpu time spent up to now is 32.8 secs Computing kpt #: 168 total cpu time spent up to now is 33.0 secs Computing kpt #: 169 total cpu time spent up to now is 33.2 secs Computing kpt #: 170 total cpu time spent up to now is 33.3 secs Computing kpt #: 171 total cpu time spent up to now is 33.5 secs Computing kpt #: 172 total cpu time spent up to now is 33.6 secs Computing kpt #: 173 total cpu time spent up to now is 33.8 secs Computing kpt #: 174 total cpu time spent up to now is 33.9 secs Computing kpt #: 175 total cpu time spent up to now is 34.1 secs Computing kpt #: 176 total cpu time spent up to now is 34.2 secs Computing kpt #: 177 total cpu time spent up to now is 34.4 secs Computing kpt #: 178 total cpu time spent up to now is 34.5 secs Computing kpt #: 179 total cpu time spent up to now is 34.7 secs Computing kpt #: 180 total cpu time spent up to now is 34.8 secs Computing kpt #: 181 total cpu time spent up to now is 35.0 secs Computing kpt #: 182 total cpu time spent up to now is 35.1 secs Computing kpt #: 183 total cpu time spent up to now is 35.3 secs Computing kpt #: 184 total cpu time spent up to now is 35.4 secs Computing kpt #: 185 total cpu time spent up to now is 35.6 secs Computing kpt #: 186 total cpu time spent up to now is 35.7 secs Computing kpt #: 187 total cpu time spent up to now is 35.9 secs Computing kpt #: 188 total cpu time spent up to now is 36.0 secs Computing kpt #: 189 total cpu time spent up to now is 36.2 secs Computing kpt #: 190 total cpu time spent up to now is 36.3 secs Computing kpt #: 191 total cpu time spent up to now is 36.5 secs Computing kpt #: 192 total cpu time spent up to now is 36.6 secs Computing kpt #: 193 total cpu time spent up to now is 36.8 secs Computing kpt #: 194 total cpu time spent up to now is 36.9 secs Computing kpt #: 195 total cpu time spent up to now is 37.0 secs Computing kpt #: 196 total cpu time spent up to now is 37.2 secs Computing kpt #: 197 total cpu time spent up to now is 37.3 secs Computing kpt #: 198 total cpu time spent up to now is 37.5 secs Computing kpt #: 199 total cpu time spent up to now is 37.6 secs Computing kpt #: 200 total cpu time spent up to now is 37.8 secs Computing kpt #: 201 total cpu time spent up to now is 37.9 secs Computing kpt #: 202 total cpu time spent up to now is 38.1 secs Computing kpt #: 203 total cpu time spent up to now is 38.2 secs Computing kpt #: 204 total cpu time spent up to now is 38.4 secs Computing kpt #: 205 total cpu time spent up to now is 38.6 secs Computing kpt #: 206 total cpu time spent up to now is 38.8 secs Computing kpt #: 207 total cpu time spent up to now is 39.0 secs Computing kpt #: 208 total cpu time spent up to now is 39.1 secs Computing kpt #: 209 total cpu time spent up to now is 39.3 secs Computing kpt #: 210 total cpu time spent up to now is 39.4 secs Computing kpt #: 211 total cpu time spent up to now is 39.6 secs Computing kpt #: 212 total cpu time spent up to now is 39.7 secs Computing kpt #: 213 total cpu time spent up to now is 39.9 secs Computing kpt #: 214 total cpu time spent up to now is 40.0 secs Computing kpt #: 215 total cpu time spent up to now is 40.2 secs Computing kpt #: 216 total cpu time spent up to now is 40.3 secs Computing kpt #: 217 total cpu time spent up to now is 40.5 secs Computing kpt #: 218 total cpu time spent up to now is 40.6 secs Computing kpt #: 219 total cpu time spent up to now is 40.8 secs Computing kpt #: 220 total cpu time spent up to now is 40.9 secs Computing kpt #: 221 total cpu time spent up to now is 41.1 secs Computing kpt #: 222 total cpu time spent up to now is 41.2 secs Computing kpt #: 223 total cpu time spent up to now is 41.4 secs Computing kpt #: 224 total cpu time spent up to now is 41.5 secs Computing kpt #: 225 total cpu time spent up to now is 41.7 secs Computing kpt #: 226 total cpu time spent up to now is 41.8 secs Computing kpt #: 227 total cpu time spent up to now is 42.0 secs Computing kpt #: 228 total cpu time spent up to now is 42.1 secs Computing kpt #: 229 total cpu time spent up to now is 42.2 secs Computing kpt #: 230 total cpu time spent up to now is 42.4 secs Computing kpt #: 231 total cpu time spent up to now is 42.5 secs Computing kpt #: 232 total cpu time spent up to now is 42.7 secs Computing kpt #: 233 total cpu time spent up to now is 42.8 secs Computing kpt #: 234 total cpu time spent up to now is 43.0 secs Computing kpt #: 235 total cpu time spent up to now is 43.1 secs Computing kpt #: 236 total cpu time spent up to now is 43.2 secs Computing kpt #: 237 total cpu time spent up to now is 43.4 secs Computing kpt #: 238 total cpu time spent up to now is 43.5 secs Computing kpt #: 239 total cpu time spent up to now is 43.7 secs Computing kpt #: 240 total cpu time spent up to now is 43.9 secs Computing kpt #: 241 total cpu time spent up to now is 44.1 secs Computing kpt #: 242 total cpu time spent up to now is 44.4 secs Computing kpt #: 243 total cpu time spent up to now is 44.6 secs Computing kpt #: 244 total cpu time spent up to now is 44.8 secs Computing kpt #: 245 total cpu time spent up to now is 45.0 secs Computing kpt #: 246 total cpu time spent up to now is 45.2 secs Computing kpt #: 247 total cpu time spent up to now is 45.3 secs Computing kpt #: 248 total cpu time spent up to now is 45.5 secs Computing kpt #: 249 total cpu time spent up to now is 45.7 secs Computing kpt #: 250 total cpu time spent up to now is 45.8 secs Computing kpt #: 251 total cpu time spent up to now is 46.0 secs Computing kpt #: 252 total cpu time spent up to now is 46.2 secs Computing kpt #: 253 total cpu time spent up to now is 46.3 secs Computing kpt #: 254 total cpu time spent up to now is 46.5 secs Computing kpt #: 255 total cpu time spent up to now is 46.7 secs Computing kpt #: 256 total cpu time spent up to now is 46.9 secs Computing kpt #: 257 total cpu time spent up to now is 47.0 secs Computing kpt #: 258 total cpu time spent up to now is 47.2 secs Computing kpt #: 259 total cpu time spent up to now is 47.4 secs Computing kpt #: 260 total cpu time spent up to now is 47.6 secs Computing kpt #: 261 total cpu time spent up to now is 47.8 secs Computing kpt #: 262 total cpu time spent up to now is 48.1 secs Computing kpt #: 263 total cpu time spent up to now is 48.3 secs Computing kpt #: 264 total cpu time spent up to now is 48.5 secs Computing kpt #: 265 total cpu time spent up to now is 48.7 secs Computing kpt #: 266 total cpu time spent up to now is 48.9 secs Computing kpt #: 267 total cpu time spent up to now is 49.1 secs Computing kpt #: 268 total cpu time spent up to now is 49.3 secs Computing kpt #: 269 total cpu time spent up to now is 49.5 secs Computing kpt #: 270 total cpu time spent up to now is 49.7 secs Computing kpt #: 271 total cpu time spent up to now is 49.9 secs Computing kpt #: 272 total cpu time spent up to now is 50.1 secs Computing kpt #: 273 total cpu time spent up to now is 50.2 secs Computing kpt #: 274 total cpu time spent up to now is 50.4 secs Computing kpt #: 275 total cpu time spent up to now is 50.6 secs Computing kpt #: 276 total cpu time spent up to now is 50.8 secs Computing kpt #: 277 total cpu time spent up to now is 50.9 secs Computing kpt #: 278 total cpu time spent up to now is 51.1 secs Computing kpt #: 279 total cpu time spent up to now is 51.2 secs Computing kpt #: 280 total cpu time spent up to now is 51.4 secs Computing kpt #: 281 total cpu time spent up to now is 51.5 secs Computing kpt #: 282 total cpu time spent up to now is 51.6 secs Computing kpt #: 283 total cpu time spent up to now is 51.8 secs Computing kpt #: 284 total cpu time spent up to now is 51.9 secs Computing kpt #: 285 total cpu time spent up to now is 52.1 secs Computing kpt #: 286 total cpu time spent up to now is 52.2 secs Computing kpt #: 287 total cpu time spent up to now is 52.4 secs Computing kpt #: 288 total cpu time spent up to now is 52.5 secs Computing kpt #: 289 total cpu time spent up to now is 52.7 secs Computing kpt #: 290 total cpu time spent up to now is 52.8 secs Computing kpt #: 291 total cpu time spent up to now is 53.0 secs Computing kpt #: 292 total cpu time spent up to now is 53.2 secs Computing kpt #: 293 total cpu time spent up to now is 53.3 secs Computing kpt #: 294 total cpu time spent up to now is 53.5 secs Computing kpt #: 295 total cpu time spent up to now is 53.7 secs Computing kpt #: 296 total cpu time spent up to now is 53.9 secs Computing kpt #: 297 total cpu time spent up to now is 54.0 secs Computing kpt #: 298 total cpu time spent up to now is 54.2 secs Computing kpt #: 299 total cpu time spent up to now is 54.3 secs Computing kpt #: 300 total cpu time spent up to now is 54.5 secs Computing kpt #: 301 total cpu time spent up to now is 54.6 secs Computing kpt #: 302 total cpu time spent up to now is 54.8 secs Computing kpt #: 303 total cpu time spent up to now is 54.9 secs Computing kpt #: 304 total cpu time spent up to now is 55.1 secs Computing kpt #: 305 total cpu time spent up to now is 55.2 secs Computing kpt #: 306 total cpu time spent up to now is 55.4 secs Computing kpt #: 307 total cpu time spent up to now is 55.5 secs Computing kpt #: 308 total cpu time spent up to now is 55.7 secs Computing kpt #: 309 total cpu time spent up to now is 55.8 secs Computing kpt #: 310 total cpu time spent up to now is 56.0 secs Computing kpt #: 311 total cpu time spent up to now is 56.1 secs Computing kpt #: 312 total cpu time spent up to now is 56.3 secs Computing kpt #: 313 total cpu time spent up to now is 56.4 secs Computing kpt #: 314 total cpu time spent up to now is 56.6 secs Computing kpt #: 315 total cpu time spent up to now is 56.7 secs Computing kpt #: 316 total cpu time spent up to now is 56.9 secs Computing kpt #: 317 total cpu time spent up to now is 57.0 secs Computing kpt #: 318 total cpu time spent up to now is 57.1 secs Computing kpt #: 319 total cpu time spent up to now is 57.3 secs Computing kpt #: 320 total cpu time spent up to now is 57.4 secs Computing kpt #: 321 total cpu time spent up to now is 57.5 secs Computing kpt #: 322 total cpu time spent up to now is 57.7 secs Computing kpt #: 323 total cpu time spent up to now is 57.8 secs Computing kpt #: 324 total cpu time spent up to now is 57.9 secs Computing kpt #: 325 total cpu time spent up to now is 58.1 secs Computing kpt #: 326 total cpu time spent up to now is 58.2 secs Computing kpt #: 327 total cpu time spent up to now is 58.3 secs Computing kpt #: 328 total cpu time spent up to now is 58.4 secs Computing kpt #: 329 total cpu time spent up to now is 58.6 secs Computing kpt #: 330 total cpu time spent up to now is 58.7 secs Computing kpt #: 331 total cpu time spent up to now is 58.8 secs Computing kpt #: 332 total cpu time spent up to now is 58.9 secs Computing kpt #: 333 total cpu time spent up to now is 59.1 secs Computing kpt #: 334 total cpu time spent up to now is 59.2 secs ethr = 5.00E-08, avg # of iterations = 20.0 total cpu time spent up to now is 59.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2229 PWs) bands (ev): -9.6716 -9.6716 -6.6126 -6.6126 -6.6126 -6.6126 -4.4468 -4.4468 -4.4321 -4.4321 -4.4321 -4.4321 0.4265 0.4265 2.2694 2.2694 2.4475 2.4475 2.4475 2.4475 9.9768 9.9768 12.2037 12.2037 12.2037 12.2037 13.2957 13.2957 k = 0.0100-0.0058 0.0082 ( 2229 PWs) bands (ev): -9.6714 -9.6714 -6.6126 -6.6126 -6.6126 -6.6126 -4.4467 -4.4467 -4.4322 -4.4322 -4.4321 -4.4321 0.4236 0.4236 2.2708 2.2708 2.4471 2.4471 2.4505 2.4505 9.9714 9.9714 12.1846 12.1846 12.1957 12.1957 13.2935 13.2935 k = 0.0200-0.0115 0.0163 ( 2229 PWs) bands (ev): -9.6706 -9.6706 -6.6126 -6.6126 -6.6125 -6.6125 -4.4466 -4.4466 -4.4324 -4.4324 -4.4320 -4.4320 0.4153 0.4153 2.2746 2.2746 2.4459 2.4459 2.4600 2.4600 9.9551 9.9551 12.1300 12.1300 12.1728 12.1728 13.2808 13.2808 k = 0.0300-0.0173 0.0245 ( 2229 PWs) bands (ev): -9.6694 -9.6694 -6.6126 -6.6126 -6.6125 -6.6125 -4.4465 -4.4465 -4.4328 -4.4328 -4.4319 -4.4319 0.4017 0.4017 2.2794 2.2794 2.4438 2.4438 2.4766 2.4766 9.9280 9.9280 12.0459 12.0459 12.1374 12.1374 13.2505 13.2505 k = 0.0400-0.0231 0.0327 ( 2229 PWs) bands (ev): -9.6677 -9.6677 -6.6126 -6.6126 -6.6124 -6.6124 -4.4462 -4.4462 -4.4333 -4.4333 -4.4318 -4.4318 0.3834 0.3834 2.2839 2.2839 2.4410 2.4410 2.5013 2.5013 9.8903 9.8903 11.9402 11.9402 12.0924 12.0924 13.2041 13.2041 k = 0.0500-0.0289 0.0408 ( 2229 PWs) bands (ev): -9.6655 -9.6655 -6.6126 -6.6126 -6.6123 -6.6123 -4.4460 -4.4460 -4.4339 -4.4339 -4.4316 -4.4316 0.3610 0.3610 2.2870 2.2870 2.4373 2.4373 2.5344 2.5344 9.8421 9.8421 11.8203 11.8203 12.0409 12.0409 13.1455 13.1455 k = 0.0600-0.0346 0.0490 ( 2233 PWs) bands (ev): -9.6628 -9.6628 -6.6126 -6.6126 -6.6122 -6.6122 -4.4456 -4.4456 -4.4347 -4.4347 -4.4313 -4.4313 0.3354 0.3354 2.2880 2.2880 2.4329 2.4329 2.5754 2.5754 9.7837 9.7837 11.6926 11.6926 11.9853 11.9853 13.0782 13.0782 k = 0.0700-0.0404 0.0572 ( 2221 PWs) bands (ev): -9.6597 -9.6597 -6.6126 -6.6126 -6.6121 -6.6121 -4.4453 -4.4453 -4.4355 -4.4355 -4.4310 -4.4310 0.3072 0.3072 2.2869 2.2869 2.4276 2.4276 2.6235 2.6235 9.7153 9.7153 11.5624 11.5624 11.9276 11.9276 13.0047 13.0047 k = 0.0800-0.0462 0.0653 ( 2221 PWs) bands (ev): -9.6563 -9.6563 -6.6125 -6.6125 -6.6120 -6.6120 -4.4449 -4.4449 -4.4364 -4.4364 -4.4306 -4.4306 0.2771 0.2771 2.2839 2.2839 2.4216 2.4216 2.6774 2.6774 9.6374 9.6374 11.4337 11.4337 11.8692 11.8692 12.9270 12.9270 k = 0.0900-0.0520 0.0735 ( 2213 PWs) bands (ev): -9.6524 -9.6524 -6.6124 -6.6124 -6.6118 -6.6118 -4.4445 -4.4445 -4.4373 -4.4373 -4.4301 -4.4301 0.2458 0.2458 2.2793 2.2793 2.4148 2.4148 2.7358 2.7358 9.5505 9.5505 11.3094 11.3094 11.8113 11.8113 12.8464 12.8464 k = 0.1000-0.0577 0.0816 ( 2213 PWs) bands (ev): -9.6481 -9.6481 -6.6123 -6.6123 -6.6117 -6.6117 -4.4441 -4.4441 -4.4382 -4.4382 -4.4295 -4.4295 0.2139 0.2139 2.2731 2.2731 2.4073 2.4073 2.7975 2.7975 9.4556 9.4556 11.1916 11.1916 11.7545 11.7545 12.7642 12.7642 k = 0.1100-0.0635 0.0898 ( 2213 PWs) bands (ev): -9.6436 -9.6436 -6.6120 -6.6120 -6.6115 -6.6115 -4.4437 -4.4437 -4.4390 -4.4390 -4.4288 -4.4288 0.1820 0.1820 2.2657 2.2657 2.3990 2.3990 2.8613 2.8613 9.3538 9.3538 11.0819 11.0819 11.6996 11.6996 12.6811 12.6811 k = 0.1200-0.0693 0.0980 ( 2225 PWs) bands (ev): -9.6388 -9.6388 -6.6116 -6.6116 -6.6113 -6.6113 -4.4434 -4.4434 -4.4398 -4.4398 -4.4280 -4.4280 0.1506 0.1506 2.2571 2.2571 2.3900 2.3900 2.9259 2.9259 9.2464 9.2464 10.9808 10.9808 11.6470 11.6470 12.5978 12.5978 k = 0.1300-0.0751 0.1061 ( 2221 PWs) bands (ev): -9.6337 -9.6337 -6.6112 -6.6112 -6.6111 -6.6111 -4.4430 -4.4430 -4.4405 -4.4405 -4.4270 -4.4270 0.1201 0.1201 2.2475 2.2475 2.3803 2.3803 2.9902 2.9902 9.1353 9.1353 10.8886 10.8886 11.5970 11.5970 12.5149 12.5149 k = 0.1400-0.0808 0.1143 ( 2221 PWs) bands (ev): -9.6283 -9.6283 -6.6108 -6.6108 -6.6106 -6.6106 -4.4427 -4.4427 -4.4410 -4.4410 -4.4260 -4.4260 0.0908 0.0908 2.2369 2.2369 2.3700 2.3700 3.0530 3.0530 9.0221 9.0221 10.8052 10.8052 11.5497 11.5497 12.4327 12.4327 k = 0.1500-0.0866 0.1225 ( 2225 PWs) bands (ev): -9.6229 -9.6229 -6.6106 -6.6106 -6.6098 -6.6098 -4.4425 -4.4425 -4.4414 -4.4414 -4.4248 -4.4248 0.0630 0.0630 2.2256 2.2256 2.3590 2.3590 3.1131 3.1131 8.9090 8.9090 10.7302 10.7302 11.5055 11.5055 12.3516 12.3516 k = 0.1600-0.0924 0.1306 ( 2225 PWs) bands (ev): -9.6172 -9.6172 -6.6103 -6.6103 -6.6089 -6.6089 -4.4423 -4.4423 -4.4415 -4.4415 -4.4235 -4.4235 0.0371 0.0371 2.2134 2.2134 2.3474 2.3474 3.1693 3.1693 8.7978 8.7978 10.6632 10.6632 11.4644 11.4644 12.2718 12.2718 k = 0.1700-0.0981 0.1388 ( 2225 PWs) bands (ev): -9.6115 -9.6115 -6.6101 -6.6101 -6.6079 -6.6079 -4.4421 -4.4421 -4.4413 -4.4413 -4.4221 -4.4221 0.0132 0.0132 2.2005 2.2005 2.3352 2.3352 3.2205 3.2205 8.6907 8.6907 10.6035 10.6035 11.4266 11.4266 12.1936 12.1936 k = 0.1800-0.1039 0.1470 ( 2233 PWs) bands (ev): -9.6057 -9.6057 -6.6098 -6.6098 -6.6066 -6.6066 -4.4420 -4.4420 -4.4409 -4.4409 -4.4205 -4.4205 -0.0084 -0.0084 2.1870 2.1870 2.3225 2.3225 3.2654 3.2654 8.5895 8.5895 10.5505 10.5505 11.3919 11.3919 12.1171 12.1171 k = 0.1900-0.1097 0.1551 ( 2233 PWs) bands (ev): -9.5999 -9.5999 -6.6095 -6.6095 -6.6051 -6.6051 -4.4419 -4.4419 -4.4401 -4.4401 -4.4189 -4.4189 -0.0276 -0.0276 2.1728 2.1728 2.3093 2.3093 3.3028 3.3028 8.4959 8.4959 10.5038 10.5038 11.3606 11.3606 12.0424 12.0424 k = 0.2000-0.1155 0.1633 ( 2233 PWs) bands (ev): -9.5941 -9.5941 -6.6092 -6.6092 -6.6034 -6.6034 -4.4418 -4.4418 -4.4390 -4.4390 -4.4172 -4.4172 -0.0443 -0.0443 2.1582 2.1582 2.2956 2.2956 3.3318 3.3318 8.4116 8.4116 10.4627 10.4627 11.3324 11.3324 11.9696 11.9696 k = 0.2100-0.1212 0.1715 ( 2237 PWs) bands (ev): -9.5883 -9.5883 -6.6089 -6.6089 -6.6015 -6.6015 -4.4418 -4.4418 -4.4375 -4.4375 -4.4154 -4.4154 -0.0583 -0.0583 2.1431 2.1431 2.2816 2.2816 3.3512 3.3512 8.3379 8.3379 10.4270 10.4270 11.3075 11.3075 11.8989 11.8989 k = 0.2200-0.1270 0.1796 ( 2237 PWs) bands (ev): -9.5826 -9.5826 -6.6086 -6.6086 -6.5994 -6.5994 -4.4418 -4.4418 -4.4357 -4.4357 -4.4135 -4.4135 -0.0695 -0.0695 2.1276 2.1276 2.2672 2.2672 3.3603 3.3603 8.2759 8.2759 10.3962 10.3962 11.2857 11.2857 11.8303 11.8303 k = 0.2300-0.1328 0.1878 ( 2237 PWs) bands (ev): -9.5771 -9.5771 -6.6083 -6.6083 -6.5970 -6.5970 -4.4418 -4.4418 -4.4334 -4.4334 -4.4116 -4.4116 -0.0778 -0.0778 2.1118 2.1118 2.2525 2.2525 3.3584 3.3584 8.2266 8.2266 10.3699 10.3699 11.2671 11.2671 11.7639 11.7639 k = 0.2400-0.1386 0.1960 ( 2237 PWs) bands (ev): -9.5717 -9.5717 -6.6080 -6.6080 -6.5944 -6.5944 -4.4418 -4.4418 -4.4307 -4.4307 -4.4096 -4.4096 -0.0831 -0.0831 2.0957 2.0957 2.2376 2.2376 3.3450 3.3450 8.1904 8.1904 10.3478 10.3478 11.2514 11.2514 11.6997 11.6997 k = 0.2500-0.1443 0.2041 ( 2221 PWs) bands (ev): -9.5664 -9.5664 -6.6077 -6.6077 -6.5916 -6.5916 -4.4418 -4.4418 -4.4276 -4.4276 -4.4076 -4.4076 -0.0854 -0.0854 2.0795 2.0795 2.2225 2.2225 3.3201 3.3201 8.1676 8.1676 10.3297 10.3297 11.2386 11.2386 11.6378 11.6378 k = 0.2600-0.1501 0.2123 ( 2253 PWs) bands (ev): -9.5614 -9.5614 -6.6074 -6.6074 -6.5886 -6.5886 -4.4418 -4.4418 -4.4241 -4.4241 -4.4055 -4.4055 -0.0845 -0.0845 2.0631 2.0631 2.2073 2.2073 3.2838 3.2838 8.1579 8.1579 10.3153 10.3153 11.2285 11.2285 11.5782 11.5782 k = 0.2700-0.1559 0.2205 ( 2253 PWs) bands (ev): -9.5566 -9.5566 -6.6071 -6.6071 -6.5854 -6.5854 -4.4419 -4.4419 -4.4202 -4.4202 -4.4035 -4.4035 -0.0805 -0.0805 2.0466 2.0466 2.1920 2.1920 3.2365 3.2365 8.1609 8.1609 10.3043 10.3043 11.2210 11.2210 11.5209 11.5209 k = 0.2800-0.1617 0.2286 ( 2253 PWs) bands (ev): -9.5520 -9.5520 -6.6068 -6.6068 -6.5819 -6.5819 -4.4420 -4.4420 -4.4158 -4.4158 -4.4014 -4.4014 -0.0732 -0.0732 2.0302 2.0302 2.1768 2.1768 3.1787 3.1787 8.1758 8.1758 10.2966 10.2966 11.2161 11.2161 11.4660 11.4660 k = 0.2900-0.1674 0.2368 ( 2249 PWs) bands (ev): -9.5476 -9.5476 -6.6065 -6.6065 -6.5783 -6.5783 -4.4420 -4.4420 -4.4112 -4.4112 -4.3993 -4.3993 -0.0627 -0.0627 2.0139 2.0139 2.1616 2.1616 3.1114 3.1114 8.2018 8.2018 10.2919 10.2919 11.2133 11.2133 11.4135 11.4135 k = 0.3000-0.1732 0.2449 ( 2261 PWs) bands (ev): -9.5436 -9.5436 -6.6062 -6.6062 -6.5746 -6.5746 -4.4421 -4.4421 -4.4061 -4.4061 -4.3972 -4.3972 -0.0487 -0.0487 1.9977 1.9977 2.1465 2.1465 3.0354 3.0354 8.2375 8.2375 10.2900 10.2900 11.2127 11.2127 11.3634 11.3634 k = 0.3100-0.1790 0.2531 ( 2253 PWs) bands (ev): -9.5397 -9.5397 -6.6059 -6.6059 -6.5707 -6.5707 -4.4422 -4.4422 -4.4008 -4.4008 -4.3952 -4.3952 -0.0314 -0.0314 1.9818 1.9818 2.1317 2.1317 2.9518 2.9518 8.2817 8.2817 10.2907 10.2907 11.2140 11.2140 11.3159 11.3159 k = 0.3200-0.1848 0.2613 ( 2253 PWs) bands (ev): -9.5362 -9.5362 -6.6056 -6.6056 -6.5668 -6.5668 -4.4422 -4.4422 -4.3952 -4.3952 -4.3931 -4.3931 -0.0106 -0.0106 1.9662 1.9662 2.1172 2.1172 2.8617 2.8617 8.3332 8.3332 10.2939 10.2939 11.2165 11.2165 11.2712 11.2712 k = 0.3300-0.1905 0.2694 ( 2253 PWs) bands (ev): -9.5329 -9.5329 -6.6053 -6.6053 -6.5628 -6.5628 -4.4423 -4.4423 -4.3912 -4.3912 -4.3894 -4.3894 0.0137 0.0137 1.9509 1.9509 2.1029 2.1029 2.7660 2.7660 8.3904 8.3904 10.2993 10.2993 11.2160 11.2160 11.2335 11.2335 k = 0.3400-0.1963 0.2776 ( 2253 PWs) bands (ev): -9.5299 -9.5299 -6.6051 -6.6051 -6.5587 -6.5587 -4.4424 -4.4424 -4.3892 -4.3892 -4.3834 -4.3834 0.0415 0.0415 1.9360 1.9360 2.0891 2.0891 2.6657 2.6657 8.4522 8.4522 10.3068 10.3068 11.1847 11.1847 11.2304 11.2304 k = 0.3500-0.2021 0.2858 ( 2245 PWs) bands (ev): -9.5272 -9.5272 -6.6048 -6.6048 -6.5547 -6.5547 -4.4424 -4.4424 -4.3873 -4.3873 -4.3774 -4.3774 0.0729 0.0729 1.9216 1.9216 2.0758 2.0758 2.5619 2.5619 8.5170 8.5170 10.3161 10.3161 11.1475 11.1475 11.2368 11.2368 k = 0.3600-0.2078 0.2939 ( 2249 PWs) bands (ev): -9.5247 -9.5247 -6.6046 -6.6046 -6.5507 -6.5507 -4.4425 -4.4425 -4.3855 -4.3855 -4.3712 -4.3712 0.1080 0.1080 1.9078 1.9078 2.0630 2.0630 2.4554 2.4554 8.5838 8.5838 10.3270 10.3270 11.1121 11.1121 11.2447 11.2447 k = 0.3700-0.2136 0.3021 ( 2245 PWs) bands (ev): -9.5225 -9.5225 -6.6043 -6.6043 -6.5467 -6.5467 -4.4426 -4.4426 -4.3838 -4.3838 -4.3651 -4.3651 0.1467 0.1467 1.8944 1.8944 2.0508 2.0508 2.3471 2.3471 8.6511 8.6511 10.3394 10.3394 11.0791 11.0791 11.2534 11.2534 k = 0.3800-0.2194 0.3103 ( 2241 PWs) bands (ev): -9.5205 -9.5205 -6.6041 -6.6041 -6.5429 -6.5429 -4.4426 -4.4426 -4.3822 -4.3822 -4.3591 -4.3591 0.1891 0.1891 1.8816 1.8816 2.0393 2.0393 2.2378 2.2378 8.7180 8.7180 10.3529 10.3529 11.0484 11.0484 11.2626 11.2626 k = 0.3900-0.2252 0.3184 ( 2249 PWs) bands (ev): -9.5187 -9.5187 -6.6039 -6.6039 -6.5393 -6.5393 -4.4427 -4.4427 -4.3806 -4.3806 -4.3533 -4.3533 0.2352 0.2352 1.8690 1.8690 2.0284 2.0284 2.1283 2.1283 8.7832 8.7832 10.3673 10.3673 11.0202 11.0202 11.2721 11.2721 k = 0.4000-0.2309 0.3266 ( 2249 PWs) bands (ev): -9.5171 -9.5171 -6.6037 -6.6037 -6.5358 -6.5358 -4.4427 -4.4427 -4.3792 -4.3792 -4.3476 -4.3476 0.2851 0.2851 1.8560 1.8560 2.0183 2.0183 2.0202 2.0202 8.8459 8.8459 10.3824 10.3824 10.9944 10.9944 11.2817 11.2817 k = 0.4100-0.2367 0.3348 ( 2249 PWs) bands (ev): -9.5158 -9.5158 -6.6035 -6.6035 -6.5325 -6.5325 -4.4428 -4.4428 -4.3779 -4.3779 -4.3423 -4.3423 0.3386 0.3386 1.8375 1.8375 1.9189 1.9189 2.0091 2.0091 8.9051 8.9051 10.3978 10.3978 10.9711 10.9711 11.2911 11.2911 k = 0.4200-0.2425 0.3429 ( 2253 PWs) bands (ev): -9.5146 -9.5146 -6.6033 -6.6033 -6.5295 -6.5295 -4.4428 -4.4428 -4.3767 -4.3767 -4.3373 -4.3373 0.3959 0.3959 1.7796 1.7796 1.8590 1.8590 2.0006 2.0006 8.9600 8.9600 10.4131 10.4131 10.9502 10.9502 11.3001 11.3001 k = 0.4300-0.2483 0.3511 ( 2245 PWs) bands (ev): -9.5136 -9.5136 -6.6032 -6.6032 -6.5268 -6.5268 -4.4429 -4.4429 -4.3756 -4.3756 -4.3327 -4.3327 0.4569 0.4569 1.6812 1.6812 1.8420 1.8420 1.9931 1.9931 9.0100 9.0100 10.4280 10.4280 10.9318 10.9318 11.3086 11.3086 k = 0.4400-0.2540 0.3593 ( 2245 PWs) bands (ev): -9.5128 -9.5128 -6.6031 -6.6031 -6.5243 -6.5243 -4.4429 -4.4429 -4.3746 -4.3746 -4.3286 -4.3286 0.5216 0.5216 1.5781 1.5781 1.8326 1.8326 1.9865 1.9865 9.0543 9.0543 10.4421 10.4421 10.9158 10.9158 11.3163 11.3163 k = 0.4500-0.2598 0.3674 ( 2244 PWs) bands (ev): -9.5121 -9.5121 -6.6030 -6.6030 -6.5222 -6.5222 -4.4429 -4.4429 -4.3738 -4.3738 -4.3251 -4.3251 0.5898 0.5898 1.4758 1.4758 1.8256 1.8256 1.9809 1.9809 9.0926 9.0926 10.4549 10.4549 10.9023 10.9023 11.3231 11.3231 k = 0.4600-0.2656 0.3756 ( 2252 PWs) bands (ev): -9.5115 -9.5115 -6.6029 -6.6029 -6.5205 -6.5205 -4.4430 -4.4430 -4.3731 -4.3731 -4.3221 -4.3221 0.6613 0.6613 1.3758 1.3758 1.8201 1.8201 1.9762 1.9762 9.1244 9.1244 10.4660 10.4660 10.8912 10.8912 11.3289 11.3289 k = 0.4700-0.2714 0.3838 ( 2252 PWs) bands (ev): -9.5111 -9.5111 -6.6028 -6.6028 -6.5191 -6.5191 -4.4430 -4.4430 -4.3726 -4.3726 -4.3198 -4.3198 0.7358 0.7358 1.2787 1.2787 1.8159 1.8159 1.9725 1.9725 9.1495 9.1495 10.4752 10.4752 10.8826 10.8826 11.3335 11.3335 k = 0.4800-0.2771 0.3919 ( 2256 PWs) bands (ev): -9.5108 -9.5108 -6.6028 -6.6028 -6.5181 -6.5181 -4.4430 -4.4430 -4.3722 -4.3722 -4.3181 -4.3181 0.8124 0.8124 1.1860 1.1860 1.8129 1.8129 1.9699 1.9699 9.1675 9.1675 10.4819 10.4819 10.8765 10.8765 11.3369 11.3369 k = 0.4900-0.2829 0.4001 ( 2256 PWs) bands (ev): -9.5106 -9.5106 -6.6027 -6.6027 -6.5175 -6.5175 -4.4430 -4.4430 -4.3720 -4.3720 -4.3170 -4.3170 0.8869 0.8869 1.1017 1.1017 1.8112 1.8112 1.9684 1.9684 9.1784 9.1784 10.4861 10.4861 10.8728 10.8728 11.3389 11.3389 k = 0.5000-0.2887 0.4082 ( 2272 PWs) bands (ev): -9.5106 -9.5106 -6.6027 -6.6027 -6.5173 -6.5173 -4.4430 -4.4430 -4.3719 -4.3719 -4.3167 -4.3167 0.9317 0.9317 1.0537 1.0537 1.8106 1.8106 1.9678 1.9678 9.1820 9.1820 10.4875 10.4875 10.8716 10.8716 11.3396 11.3396 k = 0.5000-0.2887 0.4082 ( 2272 PWs) bands (ev): -9.5106 -9.5106 -6.6027 -6.6027 -6.5173 -6.5173 -4.4430 -4.4430 -4.3719 -4.3719 -4.3167 -4.3167 0.9317 0.9317 1.0537 1.0537 1.8106 1.8106 1.9678 1.9678 9.1820 9.1820 10.4875 10.4875 10.8716 10.8716 11.3396 11.3396 k = 0.5000-0.2771 0.4164 ( 2256 PWs) bands (ev): -9.5105 -9.5105 -6.6027 -6.6027 -6.5174 -6.5174 -4.4430 -4.4430 -4.3720 -4.3720 -4.3168 -4.3168 0.9247 0.9247 1.0545 1.0545 1.8151 1.8151 1.9721 1.9721 9.1804 9.1804 10.4754 10.4754 10.8740 10.8740 11.3455 11.3455 k = 0.5000-0.2656 0.4246 ( 2252 PWs) bands (ev): -9.5102 -9.5102 -6.6028 -6.6028 -6.5177 -6.5177 -4.4430 -4.4430 -4.3723 -4.3723 -4.3172 -4.3172 0.9046 0.9046 1.0570 1.0570 1.8262 1.8262 1.9866 1.9866 9.1754 9.1754 10.4428 10.4428 10.8763 10.8763 11.3649 11.3649 k = 0.5000-0.2540 0.4327 ( 2244 PWs) bands (ev): -9.5097 -9.5097 -6.6028 -6.6028 -6.5181 -6.5181 -4.4430 -4.4430 -4.3728 -4.3728 -4.3177 -4.3177 0.8738 0.8738 1.0612 1.0612 1.8380 1.8380 2.0149 2.0149 9.1672 9.1672 10.3967 10.3967 10.8683 10.8683 11.4016 11.4016 k = 0.5000-0.2425 0.4409 ( 2240 PWs) bands (ev): -9.5090 -9.5090 -6.6029 -6.6029 -6.5187 -6.5187 -4.4430 -4.4430 -4.3735 -4.3735 -4.3185 -4.3185 0.8350 0.8350 1.0668 1.0668 1.8454 1.8454 2.0591 2.0591 9.1555 9.1555 10.3435 10.3435 10.8432 10.8432 11.4573 11.4573 k = 0.5000-0.2309 0.4491 ( 2240 PWs) bands (ev): -9.5081 -9.5081 -6.6030 -6.6030 -6.5194 -6.5194 -4.4430 -4.4430 -4.3743 -4.3743 -4.3195 -4.3195 0.7907 0.7907 1.0741 1.0741 1.8472 1.8472 2.1179 2.1179 9.1403 9.1403 10.2873 10.2873 10.7999 10.7999 11.5305 11.5305 k = 0.5000-0.2194 0.4572 ( 2246 PWs) bands (ev): -9.5071 -9.5071 -6.6031 -6.6031 -6.5203 -6.5203 -4.4431 -4.4431 -4.3754 -4.3754 -4.3206 -4.3206 0.7433 0.7433 1.0828 1.0828 1.8442 1.8442 2.1879 2.1879 9.1214 9.1214 10.2306 10.2306 10.7411 10.7411 11.6181 11.6181 k = 0.5000-0.2078 0.4654 ( 2246 PWs) bands (ev): -9.5060 -9.5060 -6.6033 -6.6033 -6.5213 -6.5213 -4.4431 -4.4431 -4.3767 -4.3767 -4.3219 -4.3219 0.6943 0.6943 1.0930 1.0930 1.8376 1.8376 2.2661 2.2661 9.0986 9.0986 10.1750 10.1750 10.6704 10.6704 11.7169 11.7169 k = 0.5000-0.1963 0.4736 ( 2244 PWs) bands (ev): -9.5047 -9.5047 -6.6034 -6.6034 -6.5224 -6.5224 -4.4430 -4.4430 -4.3783 -4.3783 -4.3232 -4.3232 0.6451 0.6451 1.1047 1.1047 1.8283 1.8283 2.3501 2.3501 9.0718 9.0718 10.1213 10.1213 10.5913 10.5913 11.8246 11.8246 k = 0.5000-0.1848 0.4817 ( 2246 PWs) bands (ev): -9.5033 -9.5033 -6.6036 -6.6036 -6.5236 -6.5236 -4.4430 -4.4430 -4.3800 -4.3800 -4.3245 -4.3245 0.5966 0.5966 1.1178 1.1178 1.8168 1.8168 2.4381 2.4381 9.0407 9.0407 10.0701 10.0701 10.5070 10.5070 11.9394 11.9394 k = 0.5000-0.1732 0.4899 ( 2242 PWs) bands (ev): -9.5018 -9.5018 -6.6038 -6.6038 -6.5248 -6.5248 -4.4429 -4.4429 -4.3820 -4.3820 -4.3258 -4.3258 0.5494 0.5494 1.1322 1.1322 1.8033 1.8033 2.5287 2.5287 9.0053 9.0053 10.0216 10.0216 10.4205 10.4205 12.0603 12.0603 k = 0.5000-0.1617 0.4981 ( 2242 PWs) bands (ev): -9.5002 -9.5002 -6.6040 -6.6040 -6.5261 -6.5261 -4.4428 -4.4428 -4.3841 -4.3841 -4.3271 -4.3271 0.5042 0.5042 1.1480 1.1480 1.7882 1.7882 2.6208 2.6208 8.9655 8.9655 9.9759 9.9759 10.3341 10.3341 12.1863 12.1863 k = 0.5000-0.1501 0.5062 ( 2240 PWs) bands (ev): -9.4986 -9.4986 -6.6042 -6.6042 -6.5275 -6.5275 -4.4427 -4.4427 -4.3865 -4.3865 -4.3283 -4.3283 0.4611 0.4611 1.1650 1.1650 1.7716 1.7716 2.7132 2.7132 8.9212 8.9212 9.9330 9.9330 10.2504 10.2504 12.3169 12.3169 k = 0.5000-0.1386 0.5144 ( 2236 PWs) bands (ev): -9.4970 -9.4970 -6.6045 -6.6045 -6.5288 -6.5288 -4.4425 -4.4425 -4.3889 -4.3889 -4.3295 -4.3295 0.4206 0.4206 1.1831 1.1831 1.7537 1.7537 2.8051 2.8051 8.8727 8.8727 9.8924 9.8924 10.1714 10.1714 12.4517 12.4517 k = 0.5000-0.1270 0.5226 ( 2238 PWs) bands (ev): -9.4954 -9.4954 -6.6047 -6.6047 -6.5302 -6.5302 -4.4423 -4.4423 -4.3915 -4.3915 -4.3305 -4.3305 0.3829 0.3829 1.2024 1.2024 1.7345 1.7345 2.8953 2.8953 8.8206 8.8206 9.8540 9.8540 10.0988 10.0988 12.5903 12.5903 k = 0.5000-0.1155 0.5307 ( 2238 PWs) bands (ev): -9.4938 -9.4938 -6.6050 -6.6050 -6.5314 -6.5314 -4.4420 -4.4420 -4.3942 -4.3942 -4.3315 -4.3315 0.3481 0.3481 1.2227 1.2227 1.7142 1.7142 2.9830 2.9830 8.7654 8.7654 9.8173 9.8173 10.0340 10.0340 12.7323 12.7323 k = 0.5000-0.1039 0.5389 ( 2238 PWs) bands (ev): -9.4923 -9.4923 -6.6052 -6.6052 -6.5327 -6.5327 -4.4417 -4.4417 -4.3969 -4.3969 -4.3323 -4.3323 0.3163 0.3163 1.2440 1.2440 1.6929 1.6929 3.0670 3.0670 8.7084 8.7084 9.7822 9.7822 9.9781 9.9781 12.8775 12.8775 k = 0.5000-0.0924 0.5471 ( 2238 PWs) bands (ev): -9.4909 -9.4909 -6.6055 -6.6055 -6.5338 -6.5338 -4.4413 -4.4413 -4.3996 -4.3996 -4.3331 -4.3331 0.2877 0.2877 1.2661 1.2661 1.6707 1.6707 3.1464 3.1464 8.6508 8.6508 9.7485 9.7485 9.9311 9.9311 13.0255 13.0255 k = 0.5000-0.0808 0.5552 ( 2242 PWs) bands (ev): -9.4895 -9.4895 -6.6057 -6.6057 -6.5349 -6.5349 -4.4409 -4.4409 -4.4022 -4.4022 -4.3337 -4.3337 0.2624 0.2624 1.2889 1.2889 1.6478 1.6478 3.2200 3.2200 8.5942 8.5942 9.7168 9.7168 9.8928 9.8928 13.1761 13.1761 k = 0.5000-0.0693 0.5634 ( 2242 PWs) bands (ev): -9.4884 -9.4884 -6.6059 -6.6059 -6.5359 -6.5359 -4.4404 -4.4404 -4.4046 -4.4046 -4.3343 -4.3343 0.2403 0.2403 1.3124 1.3124 1.6242 1.6242 3.2868 3.2868 8.5404 8.5404 9.6877 9.6877 9.8623 9.8623 13.3290 13.3290 k = 0.5000-0.0577 0.5715 ( 2250 PWs) bands (ev): -9.4873 -9.4873 -6.6061 -6.6061 -6.5367 -6.5367 -4.4399 -4.4399 -4.4069 -4.4069 -4.3347 -4.3347 0.2216 0.2216 1.3363 1.3363 1.6001 1.6001 3.3456 3.3456 8.4911 8.4911 9.6620 9.6620 9.8383 9.8383 13.4835 13.4835 k = 0.5000-0.0462 0.5797 ( 2238 PWs) bands (ev): -9.4864 -9.4864 -6.6063 -6.6063 -6.5374 -6.5374 -4.4394 -4.4394 -4.4088 -4.4088 -4.3351 -4.3351 0.2062 0.2062 1.3604 1.3604 1.5758 1.5758 3.3954 3.3954 8.4481 8.4481 9.6404 9.6404 9.8200 9.8200 13.6390 13.6390 k = 0.5000-0.0346 0.5879 ( 2242 PWs) bands (ev): -9.4857 -9.4857 -6.6064 -6.6064 -6.5380 -6.5380 -4.4390 -4.4390 -4.4105 -4.4105 -4.3353 -4.3353 0.1942 0.1942 1.3845 1.3845 1.5517 1.5517 3.4353 3.4353 8.4128 8.4128 9.6233 9.6233 9.8064 9.8064 13.7940 13.7940 k = 0.5000-0.0231 0.5960 ( 2242 PWs) bands (ev): -9.4852 -9.4852 -6.6065 -6.6065 -6.5384 -6.5384 -4.4386 -4.4386 -4.4117 -4.4117 -4.3355 -4.3355 0.1857 0.1857 1.4078 1.4078 1.5283 1.5283 3.4645 3.4645 8.3866 8.3866 9.6110 9.6110 9.7971 9.7971 13.9449 13.9449 k = 0.5000-0.0115 0.6042 ( 2244 PWs) bands (ev): -9.4849 -9.4849 -6.6066 -6.6066 -6.5386 -6.5386 -4.4384 -4.4384 -4.4125 -4.4125 -4.3356 -4.3356 0.1805 0.1805 1.4281 1.4281 1.5080 1.5080 3.4822 3.4822 8.3705 8.3705 9.6036 9.6036 9.7916 9.7916 14.0793 14.0793 k = 0.5000 0.0000 0.6124 ( 2244 PWs) bands (ev): -9.4848 -9.4848 -6.6066 -6.6066 -6.5387 -6.5387 -4.4383 -4.4383 -4.4128 -4.4128 -4.3357 -4.3357 0.1788 0.1788 1.4378 1.4378 1.4983 1.4983 3.4882 3.4882 8.3650 8.3650 9.6011 9.6011 9.7899 9.7899 14.1466 14.1466 k = 0.5000 0.0000 0.6124 ( 2244 PWs) bands (ev): -9.4848 -9.4848 -6.6066 -6.6066 -6.5387 -6.5387 -4.4383 -4.4383 -4.4128 -4.4128 -4.3357 -4.3357 0.1788 0.1788 1.4378 1.4378 1.4983 1.4983 3.4882 3.4882 8.3650 8.3650 9.6011 9.6011 9.7899 9.7899 14.1466 14.1466 k = 0.4931 0.0120 0.6124 ( 2244 PWs) bands (ev): -9.4849 -9.4849 -6.6066 -6.6066 -6.5387 -6.5387 -4.4383 -4.4383 -4.4127 -4.4127 -4.3358 -4.3358 0.1776 0.1776 1.4337 1.4337 1.5057 1.5057 3.4857 3.4857 8.3658 8.3658 9.5998 9.5998 9.7930 9.7930 14.1110 14.1110 k = 0.4861 0.0241 0.6124 ( 2242 PWs) bands (ev): -9.4850 -9.4850 -6.6066 -6.6066 -6.5388 -6.5388 -4.4386 -4.4386 -4.4123 -4.4123 -4.3360 -4.3360 0.1742 0.1742 1.4234 1.4234 1.5259 1.5259 3.4783 3.4783 8.3680 8.3680 9.5962 9.5962 9.8026 9.8026 14.0285 14.0285 k = 0.4792 0.0361 0.6124 ( 2241 PWs) bands (ev): -9.4851 -9.4851 -6.6066 -6.6066 -6.5389 -6.5389 -4.4389 -4.4389 -4.4117 -4.4117 -4.3365 -4.3365 0.1689 0.1689 1.4103 1.4103 1.5550 1.5550 3.4660 3.4660 8.3716 8.3716 9.5905 9.5905 9.8183 9.8183 13.9271 13.9271 k = 0.4722 0.0481 0.6124 ( 2240 PWs) bands (ev): -9.4853 -9.4853 -6.6066 -6.6066 -6.5391 -6.5391 -4.4394 -4.4394 -4.4108 -4.4108 -4.3370 -4.3370 0.1620 0.1620 1.3967 1.3967 1.5903 1.5903 3.4490 3.4490 8.3764 8.3764 9.5833 9.5833 9.8395 9.8395 13.8181 13.8181 k = 0.4653 0.0601 0.6124 ( 2240 PWs) bands (ev): -9.4856 -9.4856 -6.6065 -6.6065 -6.5393 -6.5393 -4.4400 -4.4400 -4.4098 -4.4098 -4.3378 -4.3378 0.1540 0.1540 1.3832 1.3832 1.6305 1.6305 3.4273 3.4273 8.3821 8.3821 9.5754 9.5754 9.8654 9.8654 13.7060 13.7060 k = 0.4583 0.0722 0.6124 ( 2240 PWs) bands (ev): -9.4858 -9.4858 -6.6065 -6.6065 -6.5395 -6.5395 -4.4407 -4.4407 -4.4086 -4.4086 -4.3386 -4.3386 0.1450 0.1450 1.3702 1.3702 1.6747 1.6747 3.4014 3.4014 8.3886 8.3886 9.5672 9.5672 9.8954 9.8954 13.5931 13.5931 k = 0.4514 0.0842 0.6124 ( 2233 PWs) bands (ev): -9.4861 -9.4861 -6.6064 -6.6064 -6.5397 -6.5397 -4.4414 -4.4414 -4.4072 -4.4072 -4.3396 -4.3396 0.1356 0.1356 1.3580 1.3580 1.7220 1.7220 3.3716 3.3716 8.3955 8.3955 9.5592 9.5592 9.9289 9.9289 13.4810 13.4810 k = 0.4444 0.0962 0.6124 ( 2239 PWs) bands (ev): -9.4864 -9.4864 -6.6064 -6.6064 -6.5399 -6.5399 -4.4421 -4.4421 -4.4058 -4.4058 -4.3406 -4.3406 0.1260 0.1260 1.3466 1.3466 1.7717 1.7717 3.3384 3.3384 8.4025 8.4025 9.5515 9.5515 9.9652 9.9652 13.3711 13.3711 k = 0.4375 0.1083 0.6124 ( 2250 PWs) bands (ev): -9.4867 -9.4867 -6.6064 -6.6064 -6.5402 -6.5402 -4.4428 -4.4428 -4.4043 -4.4043 -4.3417 -4.3417 0.1166 0.1166 1.3361 1.3361 1.8229 1.8229 3.3024 3.3024 8.4095 8.4095 9.5443 9.5443 10.0035 10.0035 13.2646 13.2646 k = 0.4306 0.1203 0.6124 ( 2247 PWs) bands (ev): -9.4870 -9.4870 -6.6063 -6.6063 -6.5404 -6.5404 -4.4435 -4.4435 -4.4027 -4.4027 -4.3429 -4.3429 0.1075 0.1075 1.3267 1.3267 1.8746 1.8746 3.2644 3.2644 8.4162 8.4162 9.5378 9.5378 10.0431 10.0431 13.1630 13.1630 k = 0.4236 0.1323 0.6124 ( 2251 PWs) bands (ev): -9.4873 -9.4873 -6.6063 -6.6063 -6.5406 -6.5406 -4.4441 -4.4441 -4.4012 -4.4012 -4.3440 -4.3440 0.0990 0.0990 1.3182 1.3182 1.9260 1.9260 3.2252 3.2252 8.4225 8.4225 9.5320 9.5320 10.0828 10.0828 13.0676 13.0676 k = 0.4167 0.1443 0.6124 ( 2253 PWs) bands (ev): -9.4875 -9.4875 -6.6062 -6.6062 -6.5408 -6.5408 -4.4447 -4.4447 -4.3998 -4.3998 -4.3451 -4.3451 0.0912 0.0912 1.3108 1.3108 1.9759 1.9759 3.1860 3.1860 8.4281 8.4281 9.5270 9.5270 10.1215 10.1215 12.9801 12.9801 k = 0.4097 0.1564 0.6124 ( 2254 PWs) bands (ev): -9.4877 -9.4877 -6.6062 -6.6062 -6.5410 -6.5410 -4.4452 -4.4452 -4.3985 -4.3985 -4.3462 -4.3462 0.0845 0.0845 1.3045 1.3045 2.0229 2.0229 3.1480 3.1480 8.4331 8.4331 9.5228 9.5228 10.1578 10.1578 12.9019 12.9019 k = 0.4028 0.1684 0.6124 ( 2248 PWs) bands (ev): -9.4879 -9.4879 -6.6061 -6.6061 -6.5411 -6.5411 -4.4457 -4.4457 -4.3973 -4.3973 -4.3471 -4.3471 0.0787 0.0787 1.2993 1.2993 2.0653 2.0653 3.1129 3.1129 8.4372 8.4372 9.5193 9.5193 10.1904 10.1904 12.8349 12.8349 k = 0.3958 0.1804 0.6124 ( 2247 PWs) bands (ev): -9.4881 -9.4881 -6.6061 -6.6061 -6.5413 -6.5413 -4.4460 -4.4460 -4.3963 -4.3963 -4.3479 -4.3479 0.0742 0.0742 1.2952 1.2952 2.1015 2.1015 3.0824 3.0824 8.4404 8.4404 9.5166 9.5166 10.2177 10.2177 12.7806 12.7806 k = 0.3889 0.1925 0.6124 ( 2251 PWs) bands (ev): -9.4882 -9.4882 -6.6061 -6.6061 -6.5414 -6.5414 -4.4462 -4.4462 -4.3956 -4.3956 -4.3485 -4.3485 0.0709 0.0709 1.2923 1.2923 2.1294 2.1294 3.0586 3.0586 8.4428 8.4428 9.5147 9.5147 10.2384 10.2384 12.7405 12.7405 k = 0.3819 0.2045 0.6124 ( 2251 PWs) bands (ev): -9.4883 -9.4883 -6.6061 -6.6061 -6.5414 -6.5414 -4.4464 -4.4464 -4.3951 -4.3951 -4.3489 -4.3489 0.0689 0.0689 1.2906 1.2906 2.1471 2.1471 3.0434 3.0434 8.4442 8.4442 9.5136 9.5136 10.2514 10.2514 12.7159 12.7159 k = 0.3750 0.2165 0.6124 ( 2257 PWs) bands (ev): -9.4883 -9.4883 -6.6061 -6.6061 -6.5414 -6.5414 -4.4464 -4.4464 -4.3950 -4.3950 -4.3490 -4.3490 0.0682 0.0682 1.2900 1.2900 2.1531 2.1531 3.0381 3.0381 8.4447 8.4447 9.5132 9.5132 10.2558 10.2558 12.7076 12.7076 k = 0.3750 0.2165 0.6124 ( 2257 PWs) bands (ev): -9.4883 -9.4883 -6.6061 -6.6061 -6.5414 -6.5414 -4.4464 -4.4464 -4.3950 -4.3950 -4.3490 -4.3490 0.0682 0.0682 1.2900 1.2900 2.1531 2.1531 3.0381 3.0381 8.4447 8.4447 9.5132 9.5132 10.2558 10.2558 12.7076 12.7076 k = 0.3679 0.2124 0.6008 ( 2257 PWs) bands (ev): -9.4868 -9.4868 -6.6064 -6.6064 -6.5439 -6.5439 -4.4472 -4.4472 -4.3969 -4.3969 -4.3521 -4.3521 0.0192 0.0192 1.3153 1.3153 2.1801 2.1801 3.1185 3.1185 8.3557 8.3557 9.4801 9.4801 10.2030 10.2030 12.8376 12.8376 k = 0.3608 0.2083 0.5893 ( 2253 PWs) bands (ev): -9.4854 -9.4854 -6.6068 -6.6068 -6.5464 -6.5464 -4.4479 -4.4479 -4.3989 -4.3989 -4.3552 -4.3552 -0.0277 -0.0277 1.3415 1.3415 2.2074 2.2074 3.1979 3.1979 8.2656 8.2656 9.4494 9.4494 10.1527 10.1527 12.9722 12.9722 k = 0.3538 0.2043 0.5777 ( 2257 PWs) bands (ev): -9.4842 -9.4842 -6.6072 -6.6072 -6.5489 -6.5489 -4.4488 -4.4488 -4.4007 -4.4007 -4.3583 -4.3583 -0.0723 -0.0723 1.3686 1.3686 2.2350 2.2350 3.2762 3.2762 8.1755 8.1755 9.4205 9.4205 10.1056 10.1056 13.1114 13.1114 k = 0.3467 0.2002 0.5662 ( 2257 PWs) bands (ev): -9.4832 -9.4832 -6.6076 -6.6076 -6.5515 -6.5515 -4.4498 -4.4498 -4.4026 -4.4026 -4.3614 -4.3614 -0.1146 -0.1146 1.3965 1.3965 2.2627 2.2627 3.3531 3.3531 8.0861 8.0861 9.3932 9.3932 10.0619 10.0619 13.2552 13.2552 k = 0.3396 0.1961 0.5546 ( 2245 PWs) bands (ev): -9.4824 -9.4824 -6.6080 -6.6080 -6.5541 -6.5541 -4.4508 -4.4508 -4.4044 -4.4044 -4.3644 -4.3644 -0.1545 -0.1545 1.4251 1.4251 2.2904 2.2904 3.4281 3.4281 7.9984 7.9984 9.3671 9.3671 10.0223 10.0223 13.4034 13.4034 k = 0.3325 0.1920 0.5430 ( 2241 PWs) bands (ev): -9.4818 -9.4818 -6.6084 -6.6084 -6.5568 -6.5568 -4.4519 -4.4519 -4.4061 -4.4061 -4.3675 -4.3675 -0.1919 -0.1919 1.4543 1.4543 2.3179 2.3179 3.5009 3.5009 7.9131 7.9131 9.3422 9.3422 9.9869 9.9869 13.5559 13.5559 k = 0.3255 0.1879 0.5315 ( 2247 PWs) bands (ev): -9.4815 -9.4815 -6.6089 -6.6089 -6.5594 -6.5594 -4.4531 -4.4531 -4.4078 -4.4078 -4.3704 -4.3704 -0.2267 -0.2267 1.4840 1.4840 2.3450 2.3450 3.5711 3.5711 7.8311 7.8311 9.3185 9.3185 9.9561 9.9561 13.7126 13.7126 k = 0.3184 0.1838 0.5199 ( 2255 PWs) bands (ev): -9.4815 -9.4815 -6.6093 -6.6093 -6.5620 -6.5620 -4.4542 -4.4542 -4.4095 -4.4095 -4.3733 -4.3733 -0.2589 -0.2589 1.5142 1.5142 2.3716 2.3716 3.6383 3.6383 7.7531 7.7531 9.2960 9.2960 9.9300 9.9300 13.8733 13.8733 k = 0.3113 0.1797 0.5084 ( 2255 PWs) bands (ev): -9.4818 -9.4818 -6.6097 -6.6097 -6.5646 -6.5646 -4.4554 -4.4554 -4.4111 -4.4111 -4.3761 -4.3761 -0.2884 -0.2884 1.5448 1.5448 2.3974 2.3974 3.7019 3.7019 7.6799 7.6799 9.2750 9.2750 9.9087 9.9087 14.0375 14.0375 k = 0.3042 0.1757 0.4968 ( 2257 PWs) bands (ev): -9.4825 -9.4825 -6.6102 -6.6102 -6.5672 -6.5672 -4.4566 -4.4566 -4.4127 -4.4127 -4.3788 -4.3788 -0.3152 -0.3152 1.5757 1.5757 2.4225 2.4225 3.7615 3.7615 7.6123 7.6123 9.2558 9.2558 9.8922 9.8922 14.2049 14.2049 k = 0.2972 0.1716 0.4853 ( 2247 PWs) bands (ev): -9.4835 -9.4835 -6.6106 -6.6106 -6.5697 -6.5697 -4.4578 -4.4578 -4.4142 -4.4142 -4.3815 -4.3815 -0.3393 -0.3393 1.6069 1.6069 2.4465 2.4465 3.8165 3.8165 7.5511 7.5511 9.2387 9.2387 9.8805 9.8805 14.3748 14.3748 k = 0.2901 0.1675 0.4737 ( 2247 PWs) bands (ev): -9.4848 -9.4848 -6.6110 -6.6110 -6.5722 -6.5722 -4.4589 -4.4589 -4.4157 -4.4157 -4.3840 -4.3840 -0.3606 -0.3606 1.6381 1.6381 2.4693 2.4693 3.8662 3.8662 7.4969 7.4969 9.2240 9.2240 9.8736 9.8736 14.5456 14.5456 k = 0.2830 0.1634 0.4622 ( 2251 PWs) bands (ev): -9.4866 -9.4866 -6.6114 -6.6114 -6.5746 -6.5746 -4.4600 -4.4600 -4.4173 -4.4173 -4.3864 -4.3864 -0.3791 -0.3791 1.6695 1.6695 2.4909 2.4909 3.9102 3.9102 7.4506 7.4506 9.2122 9.2122 9.8713 9.8713 14.7141 14.7141 k = 0.2759 0.1593 0.4506 ( 2247 PWs) bands (ev): -9.4887 -9.4887 -6.6118 -6.6118 -6.5770 -6.5770 -4.4610 -4.4610 -4.4187 -4.4187 -4.3887 -4.3887 -0.3948 -0.3948 1.7008 1.7008 2.5110 2.5110 3.9477 3.9477 7.4129 7.4129 9.2038 9.2038 9.8735 9.8735 14.8675 14.8675 k = 0.2689 0.1552 0.4391 ( 2247 PWs) bands (ev): -9.4911 -9.4911 -6.6122 -6.6122 -6.5793 -6.5793 -4.4619 -4.4619 -4.4202 -4.4202 -4.3909 -4.3909 -0.4077 -0.4077 1.7320 1.7320 2.5295 2.5295 3.9784 3.9784 7.3845 7.3845 9.1989 9.1989 9.8801 9.8801 14.8881 14.8881 k = 0.2618 0.1511 0.4275 ( 2247 PWs) bands (ev): -9.4940 -9.4940 -6.6126 -6.6126 -6.5815 -6.5815 -4.4627 -4.4627 -4.4217 -4.4217 -4.3930 -4.3930 -0.4178 -0.4178 1.7630 1.7630 2.5464 2.5464 4.0016 4.0016 7.3658 7.3658 9.1981 9.1981 9.8910 9.8910 14.8130 14.8130 k = 0.2547 0.1471 0.4160 ( 2243 PWs) bands (ev): -9.4973 -9.4973 -6.6129 -6.6129 -6.5836 -6.5836 -4.4633 -4.4633 -4.4231 -4.4231 -4.3950 -4.3950 -0.4250 -0.4250 1.7937 1.7937 2.5616 2.5616 4.0171 4.0171 7.3573 7.3573 9.2017 9.2017 9.9062 9.9062 14.7354 14.7354 k = 0.2476 0.1430 0.4044 ( 2239 PWs) bands (ev): -9.5009 -9.5009 -6.6133 -6.6133 -6.5856 -6.5856 -4.4638 -4.4638 -4.4245 -4.4245 -4.3969 -4.3969 -0.4294 -0.4294 1.8241 1.8241 2.5749 2.5749 4.0246 4.0246 7.3593 7.3593 9.2099 9.2099 9.9256 9.9256 14.6589 14.6589 k = 0.2406 0.1389 0.3928 ( 2247 PWs) bands (ev): -9.5049 -9.5049 -6.6136 -6.6136 -6.5876 -6.5876 -4.4642 -4.4642 -4.4258 -4.4258 -4.3988 -4.3988 -0.4311 -0.4311 1.8541 1.8541 2.5863 2.5863 4.0241 4.0241 7.3719 7.3719 9.2230 9.2230 9.9491 9.9491 14.5843 14.5843 k = 0.2335 0.1348 0.3813 ( 2237 PWs) bands (ev): -9.5092 -9.5092 -6.6139 -6.6139 -6.5895 -6.5895 -4.4644 -4.4644 -4.4272 -4.4272 -4.4006 -4.4006 -0.4300 -0.4300 1.8837 1.8837 2.5959 2.5959 4.0156 4.0156 7.3950 7.3950 9.2413 9.2413 9.9766 9.9766 14.5117 14.5117 k = 0.2264 0.1307 0.3697 ( 2237 PWs) bands (ev): -9.5139 -9.5139 -6.6141 -6.6141 -6.5912 -6.5912 -4.4644 -4.4644 -4.4284 -4.4284 -4.4024 -4.4024 -0.4261 -0.4261 1.9126 1.9126 2.6035 2.6035 3.9994 3.9994 7.4284 7.4284 9.2648 9.2648 10.0082 10.0082 14.4410 14.4410 k = 0.2193 0.1266 0.3582 ( 2251 PWs) bands (ev): -9.5190 -9.5190 -6.6144 -6.6144 -6.5929 -6.5929 -4.4643 -4.4643 -4.4296 -4.4296 -4.4041 -4.4041 -0.4195 -0.4195 1.9409 1.9409 2.6092 2.6092 3.9758 3.9758 7.4718 7.4718 9.2937 9.2937 10.0438 10.0438 14.3725 14.3725 k = 0.2123 0.1226 0.3466 ( 2243 PWs) bands (ev): -9.5243 -9.5243 -6.6146 -6.6146 -6.5945 -6.5945 -4.4640 -4.4640 -4.4308 -4.4308 -4.4058 -4.4058 -0.4102 -0.4102 1.9686 1.9686 2.6130 2.6130 3.9454 3.9454 7.5245 7.5245 9.3282 9.3282 10.0834 10.0834 14.3059 14.3059 k = 0.2052 0.1185 0.3351 ( 2235 PWs) bands (ev): -9.5299 -9.5299 -6.6147 -6.6147 -6.5960 -6.5960 -4.4636 -4.4636 -4.4319 -4.4319 -4.4074 -4.4074 -0.3983 -0.3983 1.9955 1.9955 2.6149 2.6149 3.9086 3.9086 7.5861 7.5861 9.3684 9.3684 10.1269 10.1269 14.2415 14.2415 k = 0.1981 0.1144 0.3235 ( 2235 PWs) bands (ev): -9.5358 -9.5358 -6.6149 -6.6149 -6.5974 -6.5974 -4.4630 -4.4630 -4.4329 -4.4329 -4.4090 -4.4090 -0.3838 -0.3838 2.0216 2.0216 2.6151 2.6151 3.8661 3.8661 7.6558 7.6558 9.4142 9.4142 10.1744 10.1744 14.1790 14.1790 k = 0.1910 0.1103 0.3120 ( 2237 PWs) bands (ev): -9.5419 -9.5419 -6.6150 -6.6150 -6.5987 -6.5987 -4.4623 -4.4623 -4.4338 -4.4338 -4.4106 -4.4106 -0.3668 -0.3668 2.0469 2.0469 2.6136 2.6136 3.8185 3.8185 7.7329 7.7329 9.4657 9.4657 10.2258 10.2258 14.1185 14.1185 k = 0.1840 0.1062 0.3004 ( 2239 PWs) bands (ev): -9.5482 -9.5482 -6.6151 -6.6151 -6.5999 -6.5999 -4.4614 -4.4614 -4.4347 -4.4347 -4.4122 -4.4122 -0.3473 -0.3473 2.0713 2.0713 2.6105 2.6105 3.7665 3.7665 7.8167 7.8167 9.5229 9.5229 10.2811 10.2811 14.0597 14.0597 k = 0.1769 0.1021 0.2889 ( 2235 PWs) bands (ev): -9.5546 -9.5546 -6.6151 -6.6151 -6.6011 -6.6011 -4.4604 -4.4604 -4.4355 -4.4355 -4.4137 -4.4137 -0.3255 -0.3255 2.0948 2.0948 2.6059 2.6059 3.7105 3.7105 7.9064 7.9064 9.5858 9.5858 10.3401 10.3401 14.0026 14.0026 k = 0.1698 0.0980 0.2773 ( 2243 PWs) bands (ev): -9.5612 -9.5612 -6.6152 -6.6152 -6.6022 -6.6022 -4.4593 -4.4593 -4.4363 -4.4363 -4.4152 -4.4152 -0.3014 -0.3014 2.1173 2.1173 2.6000 2.6000 3.6513 3.6513 8.0014 8.0014 9.6544 9.6544 10.4030 10.4030 13.9466 13.9466 k = 0.1627 0.0940 0.2657 ( 2243 PWs) bands (ev): -9.5679 -9.5679 -6.6152 -6.6152 -6.6032 -6.6032 -4.4581 -4.4581 -4.4370 -4.4370 -4.4167 -4.4167 -0.2750 -0.2750 2.1387 2.1387 2.5929 2.5929 3.5893 3.5893 8.1009 8.1009 9.7286 9.7286 10.4696 10.4696 13.8911 13.8911 k = 0.1557 0.0899 0.2542 ( 2235 PWs) bands (ev): -9.5747 -9.5747 -6.6151 -6.6151 -6.6041 -6.6041 -4.4568 -4.4568 -4.4377 -4.4377 -4.4181 -4.4181 -0.2466 -0.2466 2.1591 2.1591 2.5847 2.5847 3.5251 3.5251 8.2042 8.2042 9.8084 9.8084 10.5398 10.5398 13.8354 13.8354 k = 0.1486 0.0858 0.2426 ( 2235 PWs) bands (ev): -9.5815 -9.5815 -6.6151 -6.6151 -6.6050 -6.6050 -4.4554 -4.4554 -4.4383 -4.4383 -4.4195 -4.4195 -0.2162 -0.2162 2.1785 2.1785 2.5756 2.5756 3.4591 3.4591 8.3107 8.3107 9.8937 9.8937 10.6135 10.6135 13.7795 13.7795 k = 0.1415 0.0817 0.2311 ( 2235 PWs) bands (ev): -9.5883 -9.5883 -6.6150 -6.6150 -6.6058 -6.6058 -4.4540 -4.4540 -4.4389 -4.4389 -4.4209 -4.4209 -0.1840 -0.1840 2.1967 2.1967 2.5658 2.5658 3.3918 3.3918 8.4195 8.4195 9.9844 9.9844 10.6906 10.6906 13.7245 13.7245 k = 0.1344 0.0776 0.2195 ( 2235 PWs) bands (ev): -9.5950 -9.5950 -6.6149 -6.6149 -6.6065 -6.6065 -4.4525 -4.4525 -4.4394 -4.4394 -4.4221 -4.4221 -0.1502 -0.1502 2.2137 2.2137 2.5554 2.5554 3.3236 3.3236 8.5300 8.5300 10.0805 10.0805 10.7709 10.7709 13.6715 13.6715 k = 0.1274 0.0735 0.2080 ( 2235 PWs) bands (ev): -9.6017 -9.6017 -6.6148 -6.6148 -6.6072 -6.6072 -4.4509 -4.4509 -4.4399 -4.4399 -4.4234 -4.4234 -0.1148 -0.1148 2.2295 2.2295 2.5447 2.5447 3.2550 3.2550 8.6415 8.6415 10.1818 10.1818 10.8543 10.8543 13.6213 13.6213 k = 0.1203 0.0694 0.1964 ( 2231 PWs) bands (ev): -9.6082 -9.6082 -6.6146 -6.6146 -6.6078 -6.6078 -4.4494 -4.4494 -4.4404 -4.4404 -4.4245 -4.4245 -0.0780 -0.0780 2.2441 2.2441 2.5337 2.5337 3.1862 3.1862 8.7533 8.7533 10.2883 10.2883 10.9405 10.9405 13.5744 13.5744 k = 0.1132 0.0654 0.1849 ( 2231 PWs) bands (ev): -9.6146 -9.6146 -6.6145 -6.6145 -6.6084 -6.6084 -4.4478 -4.4478 -4.4409 -4.4409 -4.4256 -4.4256 -0.0402 -0.0402 2.2574 2.2574 2.5227 2.5227 3.1178 3.1178 8.8647 8.8647 10.3998 10.3998 11.0292 11.0292 13.5309 13.5310 k = 0.1061 0.0613 0.1733 ( 2231 PWs) bands (ev): -9.6207 -9.6207 -6.6143 -6.6143 -6.6090 -6.6090 -4.4463 -4.4463 -4.4414 -4.4414 -4.4266 -4.4266 -0.0015 -0.0015 2.2693 2.2693 2.5120 2.5120 3.0500 3.0500 8.9749 8.9749 10.5160 10.5160 11.1202 11.1202 13.4913 13.4913 k = 0.0991 0.0572 0.1618 ( 2219 PWs) bands (ev): -9.6267 -9.6267 -6.6142 -6.6142 -6.6095 -6.6095 -4.4448 -4.4448 -4.4418 -4.4418 -4.4274 -4.4274 0.0379 0.0379 2.2798 2.2798 2.5016 2.5016 2.9834 2.9834 9.0832 9.0832 10.6368 10.6368 11.2130 11.2130 13.4555 13.4555 k = 0.0920 0.0531 0.1502 ( 2225 PWs) bands (ev): -9.6324 -9.6324 -6.6140 -6.6140 -6.6099 -6.6099 -4.4434 -4.4434 -4.4422 -4.4422 -4.4282 -4.4282 0.0775 0.0775 2.2887 2.2887 2.4917 2.4917 2.9183 2.9183 9.1888 9.1888 10.7619 10.7619 11.3072 11.3072 13.4237 13.4237 k = 0.0849 0.0490 0.1387 ( 2221 PWs) bands (ev): -9.6378 -9.6378 -6.6138 -6.6138 -6.6103 -6.6103 -4.4431 -4.4431 -4.4415 -4.4415 -4.4290 -4.4290 0.1172 0.1172 2.2960 2.2960 2.4826 2.4826 2.8552 2.8552 9.2909 9.2909 10.8907 10.8907 11.4022 11.4022 13.3959 13.3959 k = 0.0778 0.0449 0.1271 ( 2225 PWs) bands (ev): -9.6429 -9.6429 -6.6137 -6.6137 -6.6107 -6.6107 -4.4435 -4.4435 -4.4402 -4.4402 -4.4296 -4.4296 0.1566 0.1566 2.3015 2.3015 2.4745 2.4745 2.7946 2.7946 9.3888 9.3888 11.0229 11.0229 11.4974 11.4974 13.3721 13.3721 k = 0.0708 0.0409 0.1155 ( 2217 PWs) bands (ev): -9.6477 -9.6477 -6.6135 -6.6135 -6.6110 -6.6110 -4.4439 -4.4439 -4.4390 -4.4390 -4.4301 -4.4301 0.1951 0.1951 2.3051 2.3051 2.4675 2.4675 2.7371 2.7371 9.4816 9.4816 11.1577 11.1577 11.5919 11.5919 13.3523 13.3523 k = 0.0637 0.0368 0.1040 ( 2219 PWs) bands (ev): -9.6521 -9.6521 -6.6133 -6.6133 -6.6113 -6.6113 -4.4444 -4.4444 -4.4377 -4.4377 -4.4305 -4.4305 0.2325 0.2325 2.3068 2.3068 2.4616 2.4616 2.6833 2.6833 9.5687 9.5687 11.2942 11.2942 11.6849 11.6849 13.3363 13.3363 k = 0.0566 0.0327 0.0924 ( 2215 PWs) bands (ev): -9.6560 -9.6560 -6.6132 -6.6132 -6.6116 -6.6116 -4.4448 -4.4448 -4.4366 -4.4366 -4.4309 -4.4309 0.2681 0.2681 2.3064 2.3064 2.4570 2.4570 2.6337 2.6337 9.6492 9.6492 11.4313 11.4313 11.7752 11.7752 13.3238 13.3238 k = 0.0495 0.0286 0.0809 ( 2223 PWs) bands (ev): -9.6596 -9.6596 -6.6131 -6.6131 -6.6118 -6.6118 -4.4452 -4.4452 -4.4356 -4.4356 -4.4312 -4.4312 0.3015 0.3015 2.3040 2.3040 2.4535 2.4535 2.5892 2.5892 9.7224 9.7224 11.5675 11.5675 11.8614 11.8614 13.3145 13.3145 k = 0.0425 0.0245 0.0693 ( 2221 PWs) bands (ev): -9.6627 -9.6627 -6.6129 -6.6129 -6.6120 -6.6120 -4.4456 -4.4456 -4.4347 -4.4347 -4.4315 -4.4315 0.3321 0.3321 2.2998 2.2998 2.4511 2.4511 2.5503 2.5503 9.7875 9.7875 11.7006 11.7006 11.9421 11.9421 13.3079 13.3079 k = 0.0354 0.0204 0.0578 ( 2225 PWs) bands (ev): -9.6654 -9.6654 -6.6128 -6.6128 -6.6122 -6.6122 -4.4460 -4.4460 -4.4339 -4.4339 -4.4317 -4.4317 0.3594 0.3594 2.2941 2.2941 2.4495 2.4495 2.5176 2.5176 9.8439 9.8439 11.8279 11.8279 12.0153 12.0153 13.3034 13.3034 k = 0.0283 0.0163 0.0462 ( 2233 PWs) bands (ev): -9.6676 -9.6676 -6.6127 -6.6127 -6.6123 -6.6123 -4.4462 -4.4462 -4.4333 -4.4333 -4.4318 -4.4318 0.3826 0.3826 2.2875 2.2875 2.4485 2.4485 2.4914 2.4914 9.8910 9.8910 11.9458 11.9458 12.0793 12.0793 13.3003 13.3003 k = 0.0212 0.0123 0.0347 ( 2229 PWs) bands (ev): -9.6694 -9.6694 -6.6127 -6.6127 -6.6124 -6.6124 -4.4465 -4.4465 -4.4328 -4.4328 -4.4320 -4.4320 0.4014 0.4014 2.2807 2.2807 2.4479 2.4479 2.4716 2.4716 9.9282 9.9282 12.0490 12.0490 12.1318 12.1318 13.2983 13.2983 k = 0.0142 0.0082 0.0231 ( 2229 PWs) bands (ev): -9.6706 -9.6706 -6.6126 -6.6126 -6.6125 -6.6125 -4.4466 -4.4466 -4.4324 -4.4324 -4.4320 -4.4320 0.4152 0.4152 2.2748 2.2748 2.4477 2.4477 2.4580 2.4580 9.9551 9.9551 12.1312 12.1312 12.1711 12.1711 13.2969 13.2969 k = 0.0071 0.0041 0.0116 ( 2229 PWs) bands (ev): -9.6714 -9.6714 -6.6126 -6.6126 -6.6126 -6.6126 -4.4467 -4.4467 -4.4322 -4.4322 -4.4321 -4.4321 0.4236 0.4236 2.2709 2.2709 2.4475 2.4475 2.4501 2.4501 9.9714 9.9714 12.1849 12.1849 12.1954 12.1954 13.2961 13.2966 k = 0.0000 0.0000 0.0000 ( 2229 PWs) bands (ev): -9.6716 -9.6716 -6.6126 -6.6126 -6.6126 -6.6126 -4.4468 -4.4468 -4.4321 -4.4321 -4.4321 -4.4321 0.4265 0.4265 2.2694 2.2694 2.4475 2.4475 2.4475 2.4475 9.9768 9.9768 12.2037 12.2037 12.2037 12.2037 13.2957 13.2957 k = 0.0000 0.0000 0.0000 ( 2229 PWs) bands (ev): -9.6716 -9.6716 -6.6126 -6.6126 -6.6126 -6.6126 -4.4468 -4.4468 -4.4321 -4.4321 -4.4321 -4.4321 0.4265 0.4265 2.2694 2.2694 2.4475 2.4475 2.4475 2.4475 9.9768 9.9768 12.2037 12.2037 12.2037 12.2037 13.2957 13.2957 k = 0.0114 0.0066 0.0046 ( 2229 PWs) bands (ev): -9.6714 -9.6714 -6.6126 -6.6126 -6.6126 -6.6126 -4.4467 -4.4467 -4.4322 -4.4322 -4.4321 -4.4321 0.4237 0.4237 2.2708 2.2708 2.4477 2.4477 2.4498 2.4498 9.9716 9.9716 12.1855 12.1855 12.1956 12.1956 13.2969 13.2972 k = 0.0227 0.0131 0.0093 ( 2229 PWs) bands (ev): -9.6707 -9.6707 -6.6126 -6.6126 -6.6125 -6.6125 -4.4466 -4.4466 -4.4324 -4.4324 -4.4320 -4.4320 0.4155 0.4155 2.2748 2.2748 2.4483 2.4483 2.4569 2.4569 9.9558 9.9558 12.1335 12.1335 12.1720 12.1720 13.2999 13.3000 k = 0.0341 0.0197 0.0139 ( 2229 PWs) bands (ev): -9.6695 -9.6695 -6.6127 -6.6127 -6.6124 -6.6124 -4.4465 -4.4465 -4.4327 -4.4327 -4.4320 -4.4320 0.4021 0.4021 2.2809 2.2809 2.4494 2.4494 2.4690 2.4690 9.9299 9.9299 12.0534 12.0534 12.1341 12.1341 13.3031 13.3031 k = 0.0455 0.0262 0.0186 ( 2235 PWs) bands (ev): -9.6678 -9.6678 -6.6128 -6.6128 -6.6123 -6.6123 -4.4463 -4.4463 -4.4332 -4.4332 -4.4319 -4.4319 0.3838 0.3838 2.2884 2.2884 2.4508 2.4508 2.4864 2.4864 9.8940 9.8940 11.9520 11.9520 12.0837 12.0837 13.3048 13.3048 k = 0.0568 0.0328 0.0232 ( 2238 PWs) bands (ev): -9.6656 -9.6656 -6.6129 -6.6129 -6.6122 -6.6122 -4.4460 -4.4460 -4.4338 -4.4338 -4.4318 -4.4318 0.3609 0.3609 2.2967 2.2967 2.4527 2.4527 2.5095 2.5095 9.8487 9.8487 11.8357 11.8357 12.0229 12.0229 13.3035 13.3035 k = 0.0682 0.0394 0.0278 ( 2226 PWs) bands (ev): -9.6630 -9.6630 -6.6130 -6.6130 -6.6120 -6.6120 -4.4457 -4.4457 -4.4345 -4.4345 -4.4316 -4.4316 0.3339 0.3339 2.3054 2.3054 2.4549 2.4549 2.5382 2.5382 9.7945 9.7945 11.7094 11.7094 11.9536 11.9536 13.2980 13.2980 k = 0.0795 0.0459 0.0325 ( 2220 PWs) bands (ev): -9.6600 -9.6600 -6.6131 -6.6131 -6.6118 -6.6118 -4.4453 -4.4453 -4.4354 -4.4354 -4.4315 -4.4315 0.3034 0.3034 2.3139 2.3139 2.4575 2.4575 2.5725 2.5725 9.7320 9.7320 11.5768 11.5768 11.8776 11.8776 13.2882 13.2882 k = 0.0909 0.0525 0.0371 ( 2217 PWs) bands (ev): -9.6565 -9.6565 -6.6133 -6.6133 -6.6116 -6.6116 -4.4449 -4.4449 -4.4363 -4.4363 -4.4313 -4.4313 0.2697 0.2697 2.3223 2.3223 2.4606 2.4606 2.6119 2.6119 9.6618 9.6618 11.4408 11.4408 11.7963 11.7963 13.2747 13.2747 k = 0.1023 0.0590 0.0418 ( 2214 PWs) bands (ev): -9.6526 -9.6526 -6.6135 -6.6135 -6.6113 -6.6113 -4.4446 -4.4446 -4.4372 -4.4372 -4.4311 -4.4311 0.2333 0.2333 2.3305 2.3305 2.4639 2.4639 2.6560 2.6560 9.5846 9.5846 11.3034 11.3034 11.7110 11.7110 13.2586 13.2586 k = 0.1136 0.0656 0.0464 ( 2205 PWs) bands (ev): -9.6483 -9.6483 -6.6137 -6.6137 -6.6111 -6.6111 -4.4443 -4.4443 -4.4381 -4.4381 -4.4308 -4.4308 0.1948 0.1948 2.3385 2.3385 2.4677 2.4677 2.7042 2.7042 9.5010 9.5010 11.1662 11.1662 11.6228 11.6228 13.2411 13.2411 k = 0.1250 0.0722 0.0510 ( 2211 PWs) bands (ev): -9.6436 -9.6436 -6.6139 -6.6139 -6.6108 -6.6108 -4.4443 -4.4443 -4.4389 -4.4389 -4.4306 -4.4306 0.1546 0.1546 2.3465 2.3465 2.4717 2.4717 2.7559 2.7559 9.4118 9.4118 11.0302 11.0302 11.5326 11.5326 13.2233 13.2233 k = 0.1364 0.0787 0.0557 ( 2220 PWs) bands (ev): -9.6386 -9.6386 -6.6141 -6.6141 -6.6105 -6.6105 -4.4448 -4.4448 -4.4392 -4.4392 -4.4303 -4.4303 0.1129 0.1129 2.3545 2.3545 2.4761 2.4761 2.8108 2.8108 9.3174 9.3174 10.8964 10.8964 11.4412 11.4412 13.2062 13.2062 k = 0.1477 0.0853 0.0603 ( 2226 PWs) bands (ev): -9.6332 -9.6332 -6.6144 -6.6144 -6.6101 -6.6101 -4.4457 -4.4457 -4.4392 -4.4392 -4.4300 -4.4300 0.0703 0.0703 2.3626 2.3626 2.4808 2.4808 2.8683 2.8683 9.2185 9.2185 10.7654 10.7654 11.3491 11.3491 13.1907 13.1907 k = 0.1591 0.0919 0.0649 ( 2226 PWs) bands (ev): -9.6275 -9.6275 -6.6147 -6.6147 -6.6098 -6.6098 -4.4470 -4.4470 -4.4388 -4.4388 -4.4297 -4.4297 0.0270 0.0270 2.3708 2.3708 2.4858 2.4858 2.9281 2.9281 9.1158 9.1158 10.6377 10.6377 11.2570 11.2570 13.1774 13.1774 k = 0.1705 0.0984 0.0696 ( 2232 PWs) bands (ev): -9.6216 -9.6216 -6.6149 -6.6149 -6.6094 -6.6094 -4.4485 -4.4485 -4.4382 -4.4382 -4.4294 -4.4294 -0.0168 -0.0168 2.3791 2.3791 2.4910 2.4910 2.9898 2.9898 9.0098 9.0098 10.5136 10.5136 11.1652 11.1652 13.1667 13.1667 k = 0.1818 0.1050 0.0742 ( 2220 PWs) bands (ev): -9.6154 -9.6154 -6.6152 -6.6152 -6.6090 -6.6090 -4.4502 -4.4502 -4.4375 -4.4375 -4.4290 -4.4290 -0.0606 -0.0606 2.3876 2.3876 2.4965 2.4965 3.0531 3.0531 8.9010 8.9010 10.3933 10.3933 11.0743 11.0743 13.1591 13.1591 k = 0.1932 0.1115 0.0789 ( 2220 PWs) bands (ev): -9.6089 -9.6089 -6.6155 -6.6155 -6.6087 -6.6087 -4.4520 -4.4520 -4.4368 -4.4368 -4.4287 -4.4287 -0.1043 -0.1043 2.3962 2.3962 2.5022 2.5022 3.1177 3.1177 8.7901 8.7901 10.2771 10.2771 10.9844 10.9844 13.1549 13.1549 k = 0.2045 0.1181 0.0835 ( 2220 PWs) bands (ev): -9.6023 -9.6023 -6.6159 -6.6159 -6.6083 -6.6083 -4.4539 -4.4539 -4.4359 -4.4359 -4.4283 -4.4283 -0.1478 -0.1478 2.4049 2.4049 2.5081 2.5081 3.1834 3.1834 8.6775 8.6775 10.1650 10.1650 10.8960 10.8960 13.1543 13.1543 k = 0.2159 0.1247 0.0881 ( 2220 PWs) bands (ev): -9.5955 -9.5955 -6.6162 -6.6162 -6.6079 -6.6079 -4.4558 -4.4558 -4.4351 -4.4351 -4.4279 -4.4279 -0.1907 -0.1907 2.4138 2.4138 2.5142 2.5142 3.2499 3.2499 8.5638 8.5638 10.0571 10.0571 10.8093 10.8093 13.1574 13.1574 k = 0.2273 0.1312 0.0928 ( 2229 PWs) bands (ev): -9.5886 -9.5886 -6.6165 -6.6165 -6.6075 -6.6075 -4.4578 -4.4578 -4.4342 -4.4342 -4.4275 -4.4275 -0.2329 -0.2329 2.4228 2.4228 2.5204 2.5204 3.3170 3.3170 8.4495 8.4495 9.9534 9.9534 10.7245 10.7245 13.1645 13.1645 k = 0.2386 0.1378 0.0974 ( 2229 PWs) bands (ev): -9.5816 -9.5816 -6.6169 -6.6169 -6.6071 -6.6071 -4.4599 -4.4599 -4.4334 -4.4334 -4.4271 -4.4271 -0.2743 -0.2743 2.4318 2.4318 2.5267 2.5267 3.3846 3.3846 8.3349 8.3349 9.8539 9.8539 10.6419 10.6419 13.1756 13.1756 k = 0.2500 0.1443 0.1021 ( 2238 PWs) bands (ev): -9.5745 -9.5745 -6.6172 -6.6172 -6.6067 -6.6067 -4.4619 -4.4619 -4.4325 -4.4325 -4.4267 -4.4267 -0.3148 -0.3148 2.4409 2.4409 2.5330 2.5330 3.4525 3.4525 8.2206 8.2206 9.7586 9.7586 10.5616 10.5616 13.1908 13.1908 k = 0.2614 0.1509 0.1067 ( 2238 PWs) bands (ev): -9.5674 -9.5674 -6.6175 -6.6175 -6.6063 -6.6063 -4.4640 -4.4640 -4.4316 -4.4316 -4.4263 -4.4263 -0.3542 -0.3542 2.4500 2.4500 2.5394 2.5394 3.5205 3.5205 8.1069 8.1069 9.6675 9.6675 10.4838 10.4838 13.2100 13.2100 k = 0.2727 0.1575 0.1113 ( 2232 PWs) bands (ev): -9.5603 -9.5603 -6.6179 -6.6179 -6.6059 -6.6059 -4.4660 -4.4660 -4.4308 -4.4308 -4.4259 -4.4259 -0.3923 -0.3923 2.4591 2.4591 2.5459 2.5459 3.5884 3.5884 7.9943 7.9943 9.5806 9.5806 10.4087 10.4087 13.2333 13.2333 k = 0.2841 0.1640 0.1160 ( 2235 PWs) bands (ev): -9.5533 -9.5533 -6.6182 -6.6182 -6.6055 -6.6055 -4.4681 -4.4681 -4.4300 -4.4300 -4.4255 -4.4255 -0.4291 -0.4291 2.4681 2.4681 2.5523 2.5523 3.6561 3.6561 7.8830 7.8830 9.4978 9.4978 10.3365 10.3365 13.2606 13.2606 k = 0.2955 0.1706 0.1206 ( 2229 PWs) bands (ev): -9.5463 -9.5463 -6.6185 -6.6185 -6.6052 -6.6052 -4.4701 -4.4701 -4.4291 -4.4291 -4.4251 -4.4251 -0.4646 -0.4646 2.4771 2.4771 2.5586 2.5586 3.7235 3.7235 7.7735 7.7735 9.4191 9.4191 10.2671 10.2671 13.2918 13.2918 k = 0.3068 0.1771 0.1253 ( 2235 PWs) bands (ev): -9.5395 -9.5395 -6.6189 -6.6189 -6.6048 -6.6048 -4.4721 -4.4721 -4.4284 -4.4284 -4.4247 -4.4247 -0.4985 -0.4985 2.4858 2.4858 2.5649 2.5649 3.7903 3.7903 7.6660 7.6660 9.3445 9.3445 10.2009 10.2009 13.3268 13.3268 k = 0.3182 0.1837 0.1299 ( 2241 PWs) bands (ev): -9.5328 -9.5328 -6.6192 -6.6192 -6.6045 -6.6045 -4.4740 -4.4740 -4.4276 -4.4276 -4.4243 -4.4243 -0.5308 -0.5308 2.4944 2.4944 2.5710 2.5710 3.8564 3.8564 7.5610 7.5610 9.2741 9.2741 10.1378 10.1378 13.3655 13.3655 k = 0.3295 0.1903 0.1345 ( 2247 PWs) bands (ev): -9.5264 -9.5264 -6.6195 -6.6195 -6.6042 -6.6042 -4.4759 -4.4759 -4.4269 -4.4269 -4.4239 -4.4239 -0.5616 -0.5616 2.5028 2.5028 2.5770 2.5770 3.9216 3.9216 7.4586 7.4586 9.2077 9.2077 10.0780 10.0780 13.4077 13.4077 k = 0.3409 0.1968 0.1392 ( 2247 PWs) bands (ev): -9.5201 -9.5201 -6.6198 -6.6198 -6.6039 -6.6039 -4.4777 -4.4777 -4.4262 -4.4262 -4.4235 -4.4235 -0.5906 -0.5906 2.5108 2.5108 2.5828 2.5828 3.9856 3.9856 7.3594 7.3594 9.1455 9.1455 10.0217 10.0217 13.4530 13.4530 k = 0.3523 0.2034 0.1438 ( 2241 PWs) bands (ev): -9.5142 -9.5142 -6.6201 -6.6201 -6.6036 -6.6036 -4.4794 -4.4794 -4.4256 -4.4256 -4.4232 -4.4232 -0.6178 -0.6178 2.5186 2.5186 2.5884 2.5884 4.0484 4.0484 7.2635 7.2635 9.0875 9.0875 9.9688 9.9688 13.5013 13.5013 k = 0.3636 0.2099 0.1485 ( 2235 PWs) bands (ev): -9.5085 -9.5085 -6.6204 -6.6204 -6.6033 -6.6033 -4.4810 -4.4810 -4.4250 -4.4250 -4.4228 -4.4228 -0.6432 -0.6432 2.5260 2.5260 2.5937 2.5937 4.1095 4.1095 7.1714 7.1714 9.0336 9.0336 9.9195 9.9195 13.5521 13.5521 k = 0.3750 0.2165 0.1531 ( 2235 PWs) bands (ev): -9.5031 -9.5031 -6.6206 -6.6206 -6.6030 -6.6030 -4.4826 -4.4826 -4.4244 -4.4244 -4.4225 -4.4225 -0.6668 -0.6668 2.5329 2.5329 2.5987 2.5987 4.1686 4.1686 7.0834 7.0834 8.9839 8.9839 9.8738 9.8738 13.6050 13.6050 k = 0.3864 0.2231 0.1577 ( 2235 PWs) bands (ev): -9.4981 -9.4981 -6.6209 -6.6209 -6.6028 -6.6028 -4.4840 -4.4840 -4.4239 -4.4239 -4.4222 -4.4222 -0.6884 -0.6884 2.5395 2.5395 2.6034 2.6034 4.2254 4.2254 7.0001 7.0001 8.9384 8.9384 9.8319 9.8319 13.6594 13.6594 k = 0.3977 0.2296 0.1624 ( 2247 PWs) bands (ev): -9.4935 -9.4935 -6.6211 -6.6211 -6.6026 -6.6026 -4.4853 -4.4853 -4.4234 -4.4234 -4.4219 -4.4219 -0.7081 -0.7081 2.5455 2.5455 2.6078 2.6078 4.2796 4.2796 6.9218 6.9218 8.8971 8.8971 9.7938 9.7938 13.7145 13.7145 k = 0.4091 0.2362 0.1670 ( 2247 PWs) bands (ev): -9.4893 -9.4893 -6.6213 -6.6213 -6.6024 -6.6024 -4.4865 -4.4865 -4.4230 -4.4230 -4.4217 -4.4217 -0.7258 -0.7258 2.5510 2.5510 2.6117 2.6117 4.3305 4.3305 6.8491 6.8491 8.8601 8.8601 9.7595 9.7595 13.7696 13.7696 k = 0.4205 0.2427 0.1716 ( 2235 PWs) bands (ev): -9.4855 -9.4855 -6.6215 -6.6215 -6.6022 -6.6022 -4.4876 -4.4876 -4.4226 -4.4226 -4.4214 -4.4214 -0.7415 -0.7415 2.5559 2.5559 2.6153 2.6153 4.3777 4.3777 6.7826 6.7826 8.8273 8.8273 9.7291 9.7291 13.8236 13.8236 k = 0.4318 0.2493 0.1763 ( 2238 PWs) bands (ev): -9.4822 -9.4822 -6.6216 -6.6216 -6.6021 -6.6021 -4.4885 -4.4885 -4.4223 -4.4223 -4.4212 -4.4212 -0.7552 -0.7552 2.5603 2.5603 2.6184 2.6184 4.4206 4.4206 6.7229 6.7229 8.7989 8.7989 9.7027 9.7027 13.8753 13.8753 k = 0.4432 0.2559 0.1809 ( 2237 PWs) bands (ev): -9.4794 -9.4794 -6.6218 -6.6218 -6.6019 -6.6019 -4.4894 -4.4894 -4.4220 -4.4220 -4.4211 -4.4211 -0.7668 -0.7668 2.5640 2.5640 2.6211 2.6211 4.4585 4.4585 6.6707 6.6707 8.7748 8.7748 9.6802 9.6802 13.9232 13.9232 k = 0.4545 0.2624 0.1856 ( 2249 PWs) bands (ev): -9.4770 -9.4770 -6.6219 -6.6219 -6.6018 -6.6018 -4.4900 -4.4900 -4.4218 -4.4218 -4.4209 -4.4209 -0.7763 -0.7763 2.5671 2.5671 2.6234 2.6234 4.4907 4.4907 6.6267 6.6267 8.7551 8.7551 9.6618 9.6618 13.9659 13.9659 k = 0.4659 0.2690 0.1902 ( 2255 PWs) bands (ev): -9.4752 -9.4752 -6.6220 -6.6220 -6.6018 -6.6018 -4.4906 -4.4906 -4.4216 -4.4216 -4.4208 -4.4208 -0.7837 -0.7837 2.5695 2.5695 2.6251 2.6251 4.5167 4.5167 6.5916 6.5916 8.7397 8.7397 9.6475 9.6475 14.0016 14.0016 k = 0.4773 0.2756 0.1948 ( 2258 PWs) bands (ev): -9.4739 -9.4739 -6.6221 -6.6221 -6.6017 -6.6017 -4.4909 -4.4909 -4.4215 -4.4215 -4.4207 -4.4207 -0.7890 -0.7890 2.5713 2.5713 2.6264 2.6264 4.5357 4.5357 6.5661 6.5661 8.7287 8.7287 9.6372 9.6372 14.0286 14.0286 k = 0.4886 0.2821 0.1995 ( 2252 PWs) bands (ev): -9.4731 -9.4731 -6.6221 -6.6221 -6.6017 -6.6017 -4.4912 -4.4912 -4.4214 -4.4214 -4.4207 -4.4207 -0.7922 -0.7922 2.5723 2.5723 2.6271 2.6271 4.5474 4.5474 6.5505 6.5505 8.7221 8.7221 9.6310 9.6310 14.0454 14.0454 k = 0.5000 0.2887 0.2041 ( 2252 PWs) bands (ev): -9.4728 -9.4728 -6.6221 -6.6221 -6.6017 -6.6017 -4.4912 -4.4912 -4.4214 -4.4214 -4.4207 -4.4207 -0.7932 -0.7932 2.5727 2.5727 2.6274 2.6274 4.5513 4.5513 6.5453 6.5453 8.7199 8.7199 9.6290 9.6290 14.0512 14.0512 k = 0.5000 0.2887 0.2041 ( 2252 PWs) bands (ev): -9.4728 -9.4728 -6.6221 -6.6221 -6.6017 -6.6017 -4.4912 -4.4912 -4.4214 -4.4214 -4.4207 -4.4207 -0.7932 -0.7932 2.5727 2.5727 2.6274 2.6274 4.5513 4.5513 6.5453 6.5453 8.7199 8.7199 9.6290 9.6290 14.0512 14.0512 k = 0.5040 0.2770 0.2107 ( 2252 PWs) bands (ev): -9.4729 -9.4729 -6.6220 -6.6220 -6.6016 -6.6016 -4.4911 -4.4911 -4.4214 -4.4214 -4.4206 -4.4206 -0.7921 -0.7921 2.5709 2.5709 2.6255 2.6255 4.5478 4.5478 6.5493 6.5493 8.7218 8.7218 9.6303 9.6303 14.0529 14.0529 k = 0.5081 0.2654 0.2173 ( 2258 PWs) bands (ev): -9.4729 -9.4729 -6.6218 -6.6218 -6.6014 -6.6014 -4.4906 -4.4906 -4.4213 -4.4213 -4.4203 -4.4203 -0.7888 -0.7888 2.5653 2.5653 2.6201 2.6201 4.5373 4.5373 6.5613 6.5613 8.7276 8.7276 9.6341 9.6341 14.0582 14.0582 k = 0.5121 0.2538 0.2239 ( 2260 PWs) bands (ev): -9.4730 -9.4730 -6.6213 -6.6213 -6.6011 -6.6011 -4.4898 -4.4898 -4.4212 -4.4212 -4.4199 -4.4199 -0.7833 -0.7833 2.5553 2.5553 2.6119 2.6119 4.5202 4.5202 6.5810 6.5810 8.7372 8.7372 9.6404 9.6404 14.0669 14.0669 k = 0.5161 0.2421 0.2305 ( 2250 PWs) bands (ev): -9.4732 -9.4732 -6.6208 -6.6208 -6.6006 -6.6006 -4.4887 -4.4887 -4.4210 -4.4210 -4.4193 -4.4193 -0.7755 -0.7755 2.5399 2.5399 2.6020 2.6020 4.4967 4.4967 6.6083 6.6083 8.7503 8.7503 9.6490 9.6490 14.0787 14.0787 k = 0.5202 0.2305 0.2370 ( 2246 PWs) bands (ev): -9.4734 -9.4734 -6.6201 -6.6201 -6.5999 -6.5999 -4.4874 -4.4874 -4.4208 -4.4208 -4.4184 -4.4184 -0.7656 -0.7656 2.5186 2.5186 2.5914 2.5914 4.4671 4.4671 6.6426 6.6426 8.7669 8.7669 9.6599 9.6599 14.0933 14.0933 k = 0.5242 0.2188 0.2436 ( 2250 PWs) bands (ev): -9.4736 -9.4736 -6.6193 -6.6193 -6.5991 -6.5991 -4.4858 -4.4858 -4.4206 -4.4206 -4.4174 -4.4174 -0.7535 -0.7535 2.4914 2.4914 2.5802 2.5802 4.4321 4.4321 6.6835 6.6835 8.7867 8.7867 9.6727 9.6727 14.1100 14.1100 k = 0.5282 0.2072 0.2502 ( 2252 PWs) bands (ev): -9.4739 -9.4739 -6.6185 -6.6185 -6.5981 -6.5981 -4.4839 -4.4839 -4.4204 -4.4204 -4.4162 -4.4162 -0.7392 -0.7392 2.4586 2.4586 2.5686 2.5686 4.3921 4.3921 6.7306 6.7306 8.8094 8.8094 9.6873 9.6873 14.1278 14.1278 k = 0.5323 0.1956 0.2568 ( 2255 PWs) bands (ev): -9.4743 -9.4743 -6.6176 -6.6176 -6.5969 -6.5969 -4.4819 -4.4819 -4.4200 -4.4200 -4.4148 -4.4148 -0.7227 -0.7227 2.4210 2.4210 2.5562 2.5562 4.3476 4.3476 6.7833 6.7833 8.8347 8.8347 9.7034 9.7034 14.1455 14.1455 k = 0.5363 0.1839 0.2634 ( 2254 PWs) bands (ev): -9.4746 -9.4746 -6.6167 -6.6167 -6.5955 -6.5955 -4.4797 -4.4797 -4.4197 -4.4197 -4.4132 -4.4132 -0.7040 -0.7040 2.3790 2.3790 2.5431 2.5431 4.2993 4.2993 6.8411 6.8411 8.8623 8.8623 9.7209 9.7209 14.1610 14.1610 k = 0.5403 0.1723 0.2700 ( 2256 PWs) bands (ev): -9.4750 -9.4750 -6.6158 -6.6158 -6.5938 -6.5938 -4.4773 -4.4773 -4.4192 -4.4192 -4.4114 -4.4114 -0.6832 -0.6832 2.3332 2.3332 2.5291 2.5291 4.2476 4.2476 6.9035 6.9035 8.8919 8.8919 9.7394 9.7394 14.1720 14.1720 k = 0.5444 0.1606 0.2766 ( 2253 PWs) bands (ev): -9.4754 -9.4754 -6.6149 -6.6149 -6.5919 -6.5919 -4.4749 -4.4749 -4.4187 -4.4187 -4.4093 -4.4093 -0.6604 -0.6604 2.2841 2.2841 2.5143 2.5143 4.1930 4.1930 6.9699 6.9699 8.9232 8.9232 9.7587 9.7587 14.1752 14.1752 k = 0.5484 0.1490 0.2831 ( 2248 PWs) bands (ev): -9.4759 -9.4759 -6.6141 -6.6141 -6.5898 -6.5898 -4.4724 -4.4724 -4.4181 -4.4181 -4.4071 -4.4071 -0.6354 -0.6354 2.2321 2.2321 2.4987 2.4987 4.1361 4.1361 7.0399 7.0399 8.9559 8.9559 9.7788 9.7788 14.1674 14.1674 k = 0.5524 0.1374 0.2897 ( 2247 PWs) bands (ev): -9.4764 -9.4764 -6.6134 -6.6134 -6.5874 -6.5874 -4.4700 -4.4700 -4.4174 -4.4174 -4.4047 -4.4047 -0.6084 -0.6084 2.1777 2.1777 2.4823 2.4823 4.0774 4.0774 7.1130 7.1130 8.9897 8.9897 9.7993 9.7993 14.1459 14.1459 k = 0.5565 0.1257 0.2963 ( 2247 PWs) bands (ev): -9.4769 -9.4769 -6.6127 -6.6127 -6.5849 -6.5849 -4.4675 -4.4675 -4.4166 -4.4166 -4.4020 -4.4020 -0.5794 -0.5794 2.1214 2.1214 2.4651 2.4651 4.0171 4.0171 7.1887 7.1887 9.0242 9.0242 9.8203 9.8203 14.1091 14.1091 k = 0.5605 0.1141 0.3029 ( 2243 PWs) bands (ev): -9.4774 -9.4774 -6.6121 -6.6121 -6.5823 -6.5823 -4.4652 -4.4652 -4.4158 -4.4158 -4.3992 -4.3992 -0.5485 -0.5485 2.0635 2.0635 2.4474 2.4474 3.9558 3.9558 7.2665 7.2665 9.0592 9.0592 9.8416 9.8416 14.0576 14.0576 k = 0.5645 0.1024 0.3095 ( 2239 PWs) bands (ev): -9.4780 -9.4780 -6.6115 -6.6115 -6.5795 -6.5795 -4.4629 -4.4629 -4.4148 -4.4148 -4.3962 -4.3962 -0.5157 -0.5157 2.0045 2.0045 2.4291 2.4291 3.8937 3.8937 7.3460 7.3460 9.0943 9.0943 9.8632 9.8632 13.9932 13.9932 k = 0.5685 0.0908 0.3161 ( 2246 PWs) bands (ev): -9.4785 -9.4785 -6.6109 -6.6109 -6.5766 -6.5766 -4.4608 -4.4608 -4.4137 -4.4137 -4.3930 -4.3930 -0.4811 -0.4811 1.9448 1.9448 2.4104 2.4104 3.8313 3.8313 7.4267 7.4267 9.1293 9.1293 9.8851 9.8851 13.9184 13.9184 k = 0.5726 0.0792 0.3226 ( 2248 PWs) bands (ev): -9.4791 -9.4791 -6.6104 -6.6104 -6.5737 -6.5737 -4.4589 -4.4589 -4.4126 -4.4126 -4.3896 -4.3896 -0.4448 -0.4448 1.8848 1.8848 2.3914 2.3914 3.7687 3.7687 7.5083 7.5083 9.1640 9.1640 9.9073 9.9073 13.8362 13.8362 k = 0.5766 0.0675 0.3292 ( 2250 PWs) bands (ev): -9.4797 -9.4797 -6.6099 -6.6099 -6.5707 -6.5707 -4.4571 -4.4571 -4.4113 -4.4113 -4.3862 -4.3862 -0.4070 -0.4070 1.8249 1.8249 2.3721 2.3721 3.7064 3.7064 7.5902 7.5902 9.1980 9.1980 9.9300 9.9300 13.7487 13.7487 k = 0.5806 0.0559 0.3358 ( 2251 PWs) bands (ev): -9.4803 -9.4803 -6.6095 -6.6095 -6.5677 -6.5677 -4.4555 -4.4555 -4.4100 -4.4100 -4.3826 -4.3826 -0.3678 -0.3678 1.7654 1.7654 2.3526 2.3526 3.6444 3.6444 7.6720 7.6720 9.2312 9.2312 9.9531 9.9531 13.6579 13.6579 k = 0.5847 0.0442 0.3424 ( 2251 PWs) bands (ev): -9.4809 -9.4809 -6.6091 -6.6091 -6.5647 -6.5647 -4.4540 -4.4540 -4.4086 -4.4086 -4.3790 -4.3790 -0.3273 -0.3273 1.7069 1.7069 2.3331 2.3331 3.5830 3.5830 7.7534 7.7534 9.2634 9.2634 9.9769 9.9769 13.5653 13.5653 k = 0.5887 0.0326 0.3490 ( 2253 PWs) bands (ev): -9.4816 -9.4816 -6.6087 -6.6087 -6.5618 -6.5618 -4.4528 -4.4528 -4.4072 -4.4072 -4.3754 -4.3754 -0.2858 -0.2858 1.6498 1.6498 2.3136 2.3136 3.5225 3.5225 7.8339 7.8339 9.2944 9.2944 10.0014 10.0014 13.4722 13.4722 k = 0.5927 0.0210 0.3556 ( 2257 PWs) bands (ev): -9.4822 -9.4822 -6.6083 -6.6083 -6.5589 -6.5589 -4.4517 -4.4517 -4.4058 -4.4058 -4.3718 -4.3718 -0.2436 -0.2436 1.5946 1.5946 2.2942 2.2942 3.4629 3.4629 7.9130 7.9130 9.3240 9.3240 10.0266 10.0266 13.3793 13.3793 k = 0.5968 0.0093 0.3622 ( 2255 PWs) bands (ev): -9.4829 -9.4829 -6.6080 -6.6080 -6.5562 -6.5562 -4.4507 -4.4507 -4.4043 -4.4043 -4.3682 -4.3682 -0.2009 -0.2009 1.5416 1.5416 2.2750 2.2750 3.4045 3.4045 7.9902 7.9902 9.3523 9.3523 10.0527 10.0527 13.2875 13.2875 k = 0.6008-0.0023 0.3687 ( 2256 PWs) bands (ev): -9.4836 -9.4836 -6.6076 -6.6076 -6.5535 -6.5535 -4.4498 -4.4498 -4.4029 -4.4029 -4.3648 -4.3648 -0.1581 -0.1581 1.4916 1.4916 2.2561 2.2561 3.3473 3.3473 8.0653 8.0653 9.3791 9.3791 10.0796 10.0796 13.1972 13.1972 k = 0.6048-0.0140 0.3753 ( 2258 PWs) bands (ev): -9.4843 -9.4843 -6.6073 -6.6073 -6.5510 -6.5510 -4.4490 -4.4490 -4.4014 -4.4014 -4.3616 -4.3616 -0.1158 -0.1158 1.4451 1.4451 2.2376 2.2376 3.2916 3.2916 8.1377 8.1377 9.4044 9.4044 10.1073 10.1073 13.1089 13.1089 k = 0.6089-0.0256 0.3819 ( 2258 PWs) bands (ev): -9.4850 -9.4850 -6.6070 -6.6070 -6.5487 -6.5487 -4.4484 -4.4484 -4.4000 -4.4000 -4.3585 -4.3585 -0.0744 -0.0744 1.4027 1.4027 2.2195 2.2195 3.2374 3.2374 8.2070 8.2070 9.4284 9.4284 10.1358 10.1358 13.0230 13.0230 k = 0.6129-0.0372 0.3885 ( 2252 PWs) bands (ev): -9.4858 -9.4858 -6.6068 -6.6068 -6.5466 -6.5466 -4.4478 -4.4478 -4.3987 -4.3987 -4.3557 -4.3557 -0.0346 -0.0346 1.3652 1.3652 2.2020 2.2020 3.1849 3.1849 8.2727 8.2727 9.4511 9.4511 10.1650 10.1650 12.9397 12.9397 k = 0.6169-0.0489 0.3951 ( 2255 PWs) bands (ev): -9.4866 -9.4866 -6.6065 -6.6065 -6.5446 -6.5446 -4.4473 -4.4473 -4.3974 -4.3974 -4.3532 -4.3532 0.0030 0.0030 1.3334 1.3334 2.1850 2.1850 3.1341 3.1341 8.3345 8.3345 9.4727 9.4727 10.1949 10.1949 12.8593 12.8593 k = 0.6210-0.0605 0.4017 ( 2257 PWs) bands (ev): -9.4874 -9.4874 -6.6063 -6.6063 -6.5429 -6.5429 -4.4468 -4.4468 -4.3961 -4.3961 -4.3509 -4.3509 0.0375 0.0375 1.3080 1.3080 2.1687 2.1687 3.0851 3.0851 8.3920 8.3920 9.4933 9.4933 10.2252 10.2252 12.7819 12.7819 k = 0.6250-0.0722 0.4082 ( 2257 PWs) bands (ev): -9.4883 -9.4883 -6.6061 -6.6061 -6.5414 -6.5414 -4.4464 -4.4464 -4.3950 -4.3950 -4.3490 -4.3490 0.0682 0.0682 1.2900 1.2900 2.1531 2.1531 3.0381 3.0381 8.4447 8.4447 9.5132 9.5132 10.2558 10.2558 12.7076 12.7076 k = 0.6250-0.0722 0.4082 ( 2257 PWs) bands (ev): -9.4883 -9.4883 -6.6061 -6.6061 -6.5414 -6.5414 -4.4464 -4.4464 -4.3950 -4.3950 -4.3490 -4.3490 0.0682 0.0682 1.2900 1.2900 2.1531 2.1531 3.0381 3.0381 8.4447 8.4447 9.5132 9.5132 10.2558 10.2558 12.7076 12.7076 k = 0.6181-0.0682 0.4196 ( 2251 PWs) bands (ev): -9.4883 -9.4883 -6.6061 -6.6061 -6.5414 -6.5414 -4.4464 -4.4464 -4.3951 -4.3951 -4.3489 -4.3489 0.0689 0.0689 1.2906 1.2906 2.1471 2.1471 3.0434 3.0434 8.4442 8.4442 9.5136 9.5136 10.2514 10.2514 12.7159 12.7159 k = 0.6111-0.0642 0.4309 ( 2251 PWs) bands (ev): -9.4882 -9.4882 -6.6061 -6.6061 -6.5414 -6.5414 -4.4462 -4.4462 -4.3956 -4.3956 -4.3485 -4.3485 0.0709 0.0709 1.2923 1.2923 2.1294 2.1294 3.0586 3.0586 8.4428 8.4428 9.5147 9.5147 10.2384 10.2384 12.7405 12.7405 k = 0.6042-0.0601 0.4423 ( 2247 PWs) bands (ev): -9.4881 -9.4881 -6.6061 -6.6061 -6.5413 -6.5413 -4.4460 -4.4460 -4.3963 -4.3963 -4.3479 -4.3479 0.0742 0.0742 1.2952 1.2952 2.1015 2.1015 3.0824 3.0824 8.4404 8.4404 9.5166 9.5166 10.2177 10.2177 12.7806 12.7806 k = 0.5972-0.0561 0.4536 ( 2248 PWs) bands (ev): -9.4879 -9.4879 -6.6061 -6.6061 -6.5411 -6.5411 -4.4457 -4.4457 -4.3973 -4.3973 -4.3471 -4.3471 0.0787 0.0787 1.2993 1.2993 2.0653 2.0653 3.1129 3.1129 8.4372 8.4372 9.5193 9.5193 10.1904 10.1904 12.8349 12.8349 k = 0.5903-0.0521 0.4649 ( 2254 PWs) bands (ev): -9.4877 -9.4877 -6.6062 -6.6062 -6.5410 -6.5410 -4.4452 -4.4452 -4.3985 -4.3985 -4.3462 -4.3462 0.0845 0.0845 1.3045 1.3045 2.0229 2.0229 3.1480 3.1480 8.4331 8.4331 9.5228 9.5228 10.1578 10.1578 12.9019 12.9019 k = 0.5833-0.0481 0.4763 ( 2253 PWs) bands (ev): -9.4875 -9.4875 -6.6062 -6.6062 -6.5408 -6.5408 -4.4447 -4.4447 -4.3998 -4.3998 -4.3451 -4.3451 0.0912 0.0912 1.3108 1.3108 1.9759 1.9759 3.1860 3.1860 8.4281 8.4281 9.5270 9.5270 10.1215 10.1215 12.9801 12.9801 k = 0.5764-0.0441 0.4876 ( 2251 PWs) bands (ev): -9.4873 -9.4873 -6.6063 -6.6063 -6.5406 -6.5406 -4.4441 -4.4441 -4.4012 -4.4012 -4.3440 -4.3440 0.0990 0.0990 1.3182 1.3182 1.9260 1.9260 3.2252 3.2252 8.4225 8.4225 9.5320 9.5320 10.0828 10.0828 13.0676 13.0676 k = 0.5694-0.0401 0.4990 ( 2247 PWs) bands (ev): -9.4870 -9.4870 -6.6063 -6.6063 -6.5404 -6.5404 -4.4435 -4.4435 -4.4027 -4.4027 -4.3429 -4.3429 0.1075 0.1075 1.3267 1.3267 1.8746 1.8746 3.2644 3.2644 8.4162 8.4162 9.5378 9.5378 10.0431 10.0431 13.1630 13.1630 k = 0.5625-0.0361 0.5103 ( 2250 PWs) bands (ev): -9.4867 -9.4867 -6.6064 -6.6064 -6.5402 -6.5402 -4.4428 -4.4428 -4.4043 -4.4043 -4.3417 -4.3417 0.1166 0.1166 1.3361 1.3361 1.8229 1.8229 3.3024 3.3024 8.4095 8.4095 9.5443 9.5443 10.0035 10.0035 13.2646 13.2646 k = 0.5556-0.0321 0.5217 ( 2239 PWs) bands (ev): -9.4864 -9.4864 -6.6064 -6.6064 -6.5399 -6.5399 -4.4421 -4.4421 -4.4058 -4.4058 -4.3406 -4.3406 0.1260 0.1260 1.3466 1.3466 1.7717 1.7717 3.3384 3.3384 8.4025 8.4025 9.5515 9.5515 9.9652 9.9652 13.3711 13.3711 k = 0.5486-0.0281 0.5330 ( 2233 PWs) bands (ev): -9.4861 -9.4861 -6.6064 -6.6064 -6.5397 -6.5397 -4.4414 -4.4414 -4.4072 -4.4072 -4.3396 -4.3396 0.1356 0.1356 1.3580 1.3580 1.7220 1.7220 3.3716 3.3716 8.3955 8.3955 9.5592 9.5592 9.9289 9.9289 13.4810 13.4810 k = 0.5417-0.0241 0.5443 ( 2240 PWs) bands (ev): -9.4858 -9.4858 -6.6065 -6.6065 -6.5395 -6.5395 -4.4407 -4.4407 -4.4086 -4.4086 -4.3386 -4.3386 0.1450 0.1450 1.3702 1.3702 1.6747 1.6747 3.4014 3.4014 8.3886 8.3886 9.5672 9.5672 9.8954 9.8954 13.5931 13.5931 k = 0.5347-0.0200 0.5557 ( 2240 PWs) bands (ev): -9.4856 -9.4856 -6.6065 -6.6065 -6.5393 -6.5393 -4.4400 -4.4400 -4.4098 -4.4098 -4.3378 -4.3378 0.1540 0.1540 1.3832 1.3832 1.6305 1.6305 3.4273 3.4273 8.3821 8.3821 9.5754 9.5754 9.8654 9.8654 13.7060 13.7060 k = 0.5278-0.0160 0.5670 ( 2240 PWs) bands (ev): -9.4853 -9.4853 -6.6066 -6.6066 -6.5391 -6.5391 -4.4394 -4.4394 -4.4108 -4.4108 -4.3370 -4.3370 0.1620 0.1620 1.3967 1.3967 1.5903 1.5903 3.4490 3.4490 8.3764 8.3764 9.5833 9.5833 9.8395 9.8395 13.8181 13.8181 k = 0.5208-0.0120 0.5784 ( 2241 PWs) bands (ev): -9.4851 -9.4851 -6.6066 -6.6066 -6.5389 -6.5389 -4.4389 -4.4389 -4.4117 -4.4117 -4.3365 -4.3365 0.1689 0.1689 1.4103 1.4103 1.5550 1.5550 3.4660 3.4660 8.3716 8.3716 9.5905 9.5905 9.8183 9.8183 13.9271 13.9271 k = 0.5139-0.0080 0.5897 ( 2242 PWs) bands (ev): -9.4850 -9.4850 -6.6066 -6.6066 -6.5388 -6.5388 -4.4386 -4.4386 -4.4123 -4.4123 -4.3360 -4.3360 0.1742 0.1742 1.4234 1.4234 1.5259 1.5259 3.4783 3.4783 8.3680 8.3680 9.5962 9.5962 9.8026 9.8026 14.0285 14.0285 k = 0.5069-0.0040 0.6010 ( 2244 PWs) bands (ev): -9.4849 -9.4849 -6.6066 -6.6066 -6.5387 -6.5387 -4.4383 -4.4383 -4.4127 -4.4127 -4.3358 -4.3358 0.1776 0.1776 1.4337 1.4337 1.5057 1.5057 3.4857 3.4857 8.3658 8.3658 9.5998 9.5998 9.7930 9.7930 14.1110 14.1110 k = 0.5000 0.0000 0.6124 ( 2244 PWs) bands (ev): -9.4848 -9.4848 -6.6066 -6.6066 -6.5387 -6.5387 -4.4383 -4.4383 -4.4128 -4.4128 -4.3357 -4.3357 0.1788 0.1788 1.4378 1.4378 1.4983 1.4983 3.4882 3.4882 8.3650 8.3650 9.6011 9.6011 9.7899 9.7899 14.1466 14.1466 k = 0.5000 0.0000 0.6124 ( 2244 PWs) bands (ev): -9.4848 -9.4848 -6.6066 -6.6066 -6.5387 -6.5387 -4.4383 -4.4383 -4.4128 -4.4128 -4.3357 -4.3357 0.1788 0.1788 1.4378 1.4378 1.4983 1.4983 3.4882 3.4882 8.3650 8.3650 9.6011 9.6011 9.7899 9.7899 14.1466 14.1466 k = 0.5000 0.0080 0.6010 ( 2244 PWs) bands (ev): -9.4848 -9.4848 -6.6066 -6.6066 -6.5388 -6.5388 -4.4383 -4.4383 -4.4128 -4.4128 -4.3359 -4.3359 0.1747 0.1747 1.4412 1.4412 1.5017 1.5017 3.4891 3.4891 8.3613 8.3613 9.5964 9.5964 9.7943 9.7943 14.1466 14.1466 k = 0.5000 0.0160 0.5897 ( 2244 PWs) bands (ev): -9.4847 -9.4847 -6.6067 -6.6067 -6.5392 -6.5392 -4.4385 -4.4385 -4.4128 -4.4128 -4.3366 -4.3366 0.1627 0.1627 1.4507 1.4507 1.5122 1.5122 3.4917 3.4917 8.3502 8.3502 9.5837 9.5837 9.8062 9.8062 14.1466 14.1466 k = 0.5000 0.0241 0.5784 ( 2242 PWs) bands (ev): -9.4846 -9.4846 -6.6067 -6.6067 -6.5399 -6.5399 -4.4388 -4.4388 -4.4129 -4.4129 -4.3376 -4.3376 0.1434 0.1434 1.4648 1.4648 1.5309 1.5309 3.4960 3.4960 8.3319 8.3319 9.5655 9.5655 9.8229 9.8229 14.1468 14.1468 k = 0.5000 0.0321 0.5670 ( 2238 PWs) bands (ev): -9.4845 -9.4845 -6.6068 -6.6068 -6.5408 -6.5408 -4.4392 -4.4392 -4.4130 -4.4130 -4.3391 -4.3391 0.1177 0.1177 1.4817 1.4817 1.5582 1.5582 3.5022 3.5022 8.3066 8.3066 9.5441 9.5441 9.8417 9.8417 14.1475 14.1475 k = 0.5000 0.0401 0.5557 ( 2238 PWs) bands (ev): -9.4843 -9.4843 -6.6069 -6.6069 -6.5420 -6.5420 -4.4398 -4.4398 -4.4131 -4.4131 -4.3410 -4.3410 0.0867 0.0867 1.5007 1.5007 1.5939 1.5939 3.5103 3.5103 8.2747 8.2747 9.5210 9.5210 9.8608 9.8608 14.1488 14.1488 k = 0.5000 0.0481 0.5443 ( 2240 PWs) bands (ev): -9.4840 -9.4840 -6.6071 -6.6071 -6.5435 -6.5435 -4.4404 -4.4404 -4.4133 -4.4133 -4.3433 -4.3433 0.0513 0.0513 1.5218 1.5218 1.6364 1.6364 3.5204 3.5204 8.2366 8.2366 9.4969 9.4969 9.8789 9.8789 14.1515 14.1515 k = 0.5000 0.0561 0.5330 ( 2244 PWs) bands (ev): -9.4838 -9.4838 -6.6072 -6.6072 -6.5452 -6.5452 -4.4412 -4.4412 -4.4135 -4.4135 -4.3459 -4.3459 0.0127 0.0127 1.5454 1.5454 1.6844 1.6844 3.5327 3.5327 8.1928 8.1928 9.4723 9.4723 9.8952 9.8952 14.1559 14.1559 k = 0.5000 0.0642 0.5217 ( 2248 PWs) bands (ev): -9.4834 -9.4834 -6.6074 -6.6074 -6.5471 -6.5471 -4.4421 -4.4421 -4.4137 -4.4137 -4.3488 -4.3488 -0.0283 -0.0283 1.5715 1.5715 1.7363 1.7363 3.5471 3.5471 8.1438 8.1438 9.4472 9.4472 9.9091 9.9091 14.1626 14.1626 k = 0.5000 0.0722 0.5103 ( 2252 PWs) bands (ev): -9.4831 -9.4831 -6.6076 -6.6076 -6.5492 -6.5492 -4.4432 -4.4432 -4.4139 -4.4139 -4.3521 -4.3521 -0.0709 -0.0709 1.6002 1.6002 1.7910 1.7910 3.5640 3.5640 8.0901 8.0901 9.4217 9.4217 9.9200 9.9200 14.1723 14.1723 k = 0.5000 0.0802 0.4990 ( 2248 PWs) bands (ev): -9.4827 -9.4827 -6.6078 -6.6078 -6.5515 -6.5515 -4.4443 -4.4443 -4.4142 -4.4142 -4.3555 -4.3555 -0.1145 -0.1145 1.6317 1.6317 1.8474 1.8474 3.5835 3.5835 8.0322 8.0322 9.3957 9.3957 9.9279 9.9279 14.1853 14.1853 k = 0.5000 0.0882 0.4876 ( 2246 PWs) bands (ev): -9.4823 -9.4823 -6.6081 -6.6081 -6.5539 -6.5539 -4.4456 -4.4456 -4.4145 -4.4145 -4.3592 -4.3592 -0.1584 -0.1584 1.6657 1.6657 1.9046 1.9046 3.6057 3.6057 7.9705 7.9705 9.3690 9.3690 9.9324 9.9324 14.2016 14.2016 k = 0.5000 0.0962 0.4763 ( 2244 PWs) bands (ev): -9.4819 -9.4819 -6.6084 -6.6084 -6.5565 -6.5565 -4.4470 -4.4470 -4.4148 -4.4148 -4.3631 -4.3631 -0.2023 -0.2023 1.7021 1.7021 1.9619 1.9619 3.6308 3.6308 7.9056 7.9056 9.3416 9.3416 9.9338 9.9338 14.2209 14.2209 k = 0.5000 0.1042 0.4649 ( 2244 PWs) bands (ev): -9.4814 -9.4814 -6.6087 -6.6087 -6.5593 -6.5593 -4.4485 -4.4485 -4.4151 -4.4151 -4.3670 -4.3670 -0.2458 -0.2458 1.7409 1.7409 2.0183 2.0183 3.6589 3.6589 7.8379 7.8379 9.3133 9.3133 9.9319 9.9319 14.2421 14.2421 k = 0.5000 0.1123 0.4536 ( 2242 PWs) bands (ev): -9.4809 -9.4809 -6.6090 -6.6090 -6.5621 -6.5621 -4.4501 -4.4501 -4.4154 -4.4154 -4.3711 -4.3711 -0.2886 -0.2886 1.7819 1.7819 2.0734 2.0734 3.6901 3.6901 7.7679 7.7679 9.2840 9.2840 9.9271 9.9271 14.2633 14.2633 k = 0.5000 0.1203 0.4423 ( 2242 PWs) bands (ev): -9.4804 -9.4804 -6.6093 -6.6093 -6.5650 -6.5650 -4.4519 -4.4519 -4.4158 -4.4158 -4.3752 -4.3752 -0.3304 -0.3304 1.8248 1.8248 2.1267 2.1267 3.7246 3.7246 7.6959 7.6959 9.2537 9.2537 9.9195 9.9195 14.2821 14.2821 k = 0.5000 0.1283 0.4309 ( 2242 PWs) bands (ev): -9.4799 -9.4799 -6.6097 -6.6097 -6.5680 -6.5680 -4.4538 -4.4538 -4.4161 -4.4161 -4.3792 -4.3792 -0.3710 -0.3710 1.8694 1.8694 2.1775 2.1775 3.7622 3.7622 7.6224 7.6224 9.2224 9.2224 9.9095 9.9095 14.2964 14.2964 k = 0.5000 0.1363 0.4196 ( 2244 PWs) bands (ev): -9.4794 -9.4794 -6.6101 -6.6101 -6.5709 -6.5709 -4.4558 -4.4558 -4.4165 -4.4165 -4.3832 -4.3832 -0.4102 -0.4102 1.9156 1.9156 2.2256 2.2256 3.8029 3.8029 7.5478 7.5478 9.1902 9.1902 9.8973 9.8973 14.3050 14.3050 k = 0.5000 0.1443 0.4082 ( 2250 PWs) bands (ev): -9.4789 -9.4789 -6.6106 -6.6106 -6.5739 -6.5739 -4.4579 -4.4579 -4.4169 -4.4169 -4.3871 -4.3871 -0.4480 -0.4480 1.9630 1.9630 2.2707 2.2707 3.8466 3.8466 7.4725 7.4725 9.1571 9.1571 9.8831 9.8831 14.3078 14.3078 k = 0.5000 0.1524 0.3969 ( 2246 PWs) bands (ev): -9.4783 -9.4783 -6.6111 -6.6111 -6.5768 -6.5768 -4.4602 -4.4602 -4.4173 -4.4173 -4.3908 -4.3908 -0.4841 -0.4841 2.0113 2.0113 2.3127 2.3127 3.8930 3.8930 7.3969 7.3969 9.1234 9.1234 9.8675 9.8675 14.3054 14.3054 k = 0.5000 0.1604 0.3856 ( 2250 PWs) bands (ev): -9.4778 -9.4778 -6.6116 -6.6116 -6.5797 -6.5797 -4.4625 -4.4625 -4.4176 -4.4176 -4.3944 -4.3944 -0.5184 -0.5184 2.0603 2.0603 2.3513 2.3513 3.9418 3.9418 7.3215 7.3215 9.0893 9.0893 9.8505 9.8505 14.2985 14.2985 k = 0.5000 0.1684 0.3742 ( 2246 PWs) bands (ev): -9.4773 -9.4773 -6.6122 -6.6122 -6.5825 -6.5825 -4.4649 -4.4649 -4.4180 -4.4180 -4.3978 -4.3978 -0.5510 -0.5510 2.1095 2.1095 2.3866 2.3866 3.9925 3.9925 7.2466 7.2466 9.0549 9.0549 9.8326 9.8326 14.2876 14.2876 k = 0.5000 0.1764 0.3629 ( 2244 PWs) bands (ev): -9.4768 -9.4768 -6.6128 -6.6128 -6.5851 -6.5851 -4.4674 -4.4674 -4.4184 -4.4184 -4.4009 -4.4009 -0.5816 -0.5816 2.1587 2.1587 2.4187 2.4187 4.0446 4.0446 7.1728 7.1728 9.0206 9.0206 9.8139 9.8139 14.2734 14.2734 k = 0.5000 0.1844 0.3515 ( 2244 PWs) bands (ev): -9.4763 -9.4763 -6.6135 -6.6135 -6.5876 -6.5876 -4.4700 -4.4700 -4.4187 -4.4187 -4.4038 -4.4038 -0.6104 -0.6104 2.2073 2.2073 2.4477 2.4477 4.0976 4.0976 7.1005 7.1005 8.9866 8.9866 9.7948 9.7948 14.2564 14.2564 k = 0.5000 0.1925 0.3402 ( 2258 PWs) bands (ev): -9.4759 -9.4759 -6.6142 -6.6142 -6.5899 -6.5899 -4.4725 -4.4725 -4.4191 -4.4191 -4.4065 -4.4065 -0.6371 -0.6371 2.2551 2.2551 2.4736 2.4736 4.1507 4.1507 7.0302 7.0302 8.9533 8.9533 9.7756 9.7756 14.2372 14.2372 k = 0.5000 0.2005 0.3289 ( 2252 PWs) bands (ev): -9.4754 -9.4754 -6.6150 -6.6150 -6.5920 -6.5920 -4.4750 -4.4750 -4.4194 -4.4194 -4.4089 -4.4089 -0.6618 -0.6618 2.3015 2.3015 2.4968 2.4968 4.2033 4.2033 6.9625 6.9625 8.9210 8.9210 9.7565 9.7565 14.2163 14.2163 k = 0.5000 0.2085 0.3175 ( 2250 PWs) bands (ev): -9.4750 -9.4750 -6.6158 -6.6158 -6.5939 -6.5939 -4.4774 -4.4774 -4.4197 -4.4197 -4.4111 -4.4111 -0.6845 -0.6845 2.3460 2.3460 2.5174 2.5174 4.2547 4.2547 6.8978 6.8978 8.8901 8.8901 9.7377 9.7377 14.1944 14.1944 k = 0.5000 0.2165 0.3062 ( 2248 PWs) bands (ev): -9.4746 -9.4746 -6.6167 -6.6167 -6.5955 -6.5955 -4.4798 -4.4798 -4.4200 -4.4200 -4.4130 -4.4130 -0.7050 -0.7050 2.3880 2.3880 2.5356 2.5356 4.3042 4.3042 6.8369 6.8369 8.8608 8.8608 9.7197 9.7197 14.1722 14.1722 k = 0.5000 0.2245 0.2948 ( 2250 PWs) bands (ev): -9.4742 -9.4742 -6.6176 -6.6176 -6.5970 -6.5970 -4.4820 -4.4820 -4.4202 -4.4202 -4.4147 -4.4147 -0.7235 -0.7235 2.4271 2.4271 2.5518 2.5518 4.3510 4.3510 6.7802 6.7802 8.8334 8.8334 9.7025 9.7025 14.1504 14.1504 k = 0.5000 0.2325 0.2835 ( 2246 PWs) bands (ev): -9.4739 -9.4739 -6.6185 -6.6185 -6.5982 -6.5982 -4.4840 -4.4840 -4.4205 -4.4205 -4.4162 -4.4162 -0.7398 -0.7398 2.4625 2.4625 2.5662 2.5662 4.3943 4.3943 6.7283 6.7283 8.8084 8.8084 9.6866 9.6866 14.1296 14.1296 k = 0.5000 0.2406 0.2722 ( 2252 PWs) bands (ev): -9.4736 -9.4736 -6.6193 -6.6193 -6.5992 -6.5992 -4.4858 -4.4858 -4.4207 -4.4207 -4.4174 -4.4174 -0.7539 -0.7539 2.4937 2.4937 2.5792 2.5792 4.4336 4.4336 6.6819 6.6819 8.7860 8.7860 9.6722 9.6722 14.1103 14.1103 k = 0.5000 0.2486 0.2608 ( 2254 PWs) bands (ev): -9.4734 -9.4734 -6.6201 -6.6201 -6.6000 -6.6000 -4.4874 -4.4874 -4.4209 -4.4209 -4.4184 -4.4184 -0.7659 -0.7659 2.5198 2.5198 2.5911 2.5911 4.4681 4.4681 6.6415 6.6415 8.7664 8.7664 9.6595 9.6595 14.0932 14.0932 k = 0.5000 0.2566 0.2495 ( 2254 PWs) bands (ev): -9.4732 -9.4732 -6.6208 -6.6208 -6.6006 -6.6006 -4.4888 -4.4888 -4.4210 -4.4210 -4.4193 -4.4193 -0.7757 -0.7757 2.5405 2.5405 2.6021 2.6021 4.4973 4.4973 6.6075 6.6075 8.7500 8.7500 9.6488 9.6488 14.0785 14.0785 k = 0.5000 0.2646 0.2381 ( 2260 PWs) bands (ev): -9.4730 -9.4730 -6.6214 -6.6214 -6.6011 -6.6011 -4.4898 -4.4898 -4.4212 -4.4212 -4.4199 -4.4199 -0.7834 -0.7834 2.5555 2.5555 2.6120 2.6120 4.5206 4.5206 6.5806 6.5806 8.7370 8.7370 9.6403 9.6403 14.0668 14.0668 k = 0.5000 0.2726 0.2268 ( 2260 PWs) bands (ev): -9.4729 -9.4729 -6.6218 -6.6218 -6.6014 -6.6014 -4.4906 -4.4906 -4.4213 -4.4213 -4.4203 -4.4203 -0.7889 -0.7889 2.5654 2.5654 2.6201 2.6201 4.5375 4.5375 6.5611 6.5611 8.7275 8.7275 9.6340 9.6340 14.0582 14.0582 k = 0.5000 0.2807 0.2155 ( 2252 PWs) bands (ev): -9.4729 -9.4729 -6.6220 -6.6220 -6.6016 -6.6016 -4.4911 -4.4911 -4.4214 -4.4214 -4.4206 -4.4206 -0.7921 -0.7921 2.5709 2.5709 2.6255 2.6255 4.5478 4.5478 6.5492 6.5492 8.7218 8.7218 9.6303 9.6303 14.0529 14.0529 k = 0.5000 0.2887 0.2041 ( 2252 PWs) bands (ev): -9.4728 -9.4728 -6.6221 -6.6221 -6.6017 -6.6017 -4.4912 -4.4912 -4.4214 -4.4214 -4.4207 -4.4207 -0.7932 -0.7932 2.5727 2.5727 2.6274 2.6274 4.5513 4.5513 6.5453 6.5453 8.7199 8.7199 9.6290 9.6290 14.0512 14.0512 k = 0.5000 0.2887 0.2041 ( 2252 PWs) bands (ev): -9.4728 -9.4728 -6.6221 -6.6221 -6.6017 -6.6017 -4.4912 -4.4912 -4.4214 -4.4214 -4.4207 -4.4207 -0.7932 -0.7932 2.5727 2.5727 2.6274 2.6274 4.5513 4.5513 6.5453 6.5453 8.7199 8.7199 9.6290 9.6290 14.0512 14.0512 k = 0.4960 0.2863 0.2173 ( 2252 PWs) bands (ev): -9.4729 -9.4729 -6.6220 -6.6220 -6.6016 -6.6016 -4.4911 -4.4911 -4.4214 -4.4214 -4.4206 -4.4206 -0.7921 -0.7921 2.5709 2.5709 2.6255 2.6255 4.5478 4.5478 6.5493 6.5493 8.7218 8.7218 9.6303 9.6303 14.0529 14.0529 k = 0.4919 0.2840 0.2305 ( 2258 PWs) bands (ev): -9.4729 -9.4729 -6.6218 -6.6218 -6.6014 -6.6014 -4.4906 -4.4906 -4.4213 -4.4213 -4.4203 -4.4203 -0.7888 -0.7888 2.5653 2.5653 2.6201 2.6201 4.5373 4.5373 6.5613 6.5613 8.7276 8.7276 9.6341 9.6341 14.0582 14.0582 k = 0.4879 0.2817 0.2436 ( 2260 PWs) bands (ev): -9.4730 -9.4730 -6.6213 -6.6213 -6.6011 -6.6011 -4.4898 -4.4898 -4.4212 -4.4212 -4.4199 -4.4199 -0.7833 -0.7833 2.5553 2.5553 2.6119 2.6119 4.5202 4.5202 6.5810 6.5810 8.7372 8.7372 9.6404 9.6404 14.0669 14.0669 k = 0.4839 0.2794 0.2568 ( 2250 PWs) bands (ev): -9.4732 -9.4732 -6.6208 -6.6208 -6.6006 -6.6006 -4.4887 -4.4887 -4.4210 -4.4210 -4.4193 -4.4193 -0.7755 -0.7755 2.5399 2.5399 2.6020 2.6020 4.4967 4.4967 6.6083 6.6083 8.7503 8.7503 9.6490 9.6490 14.0787 14.0787 k = 0.4798 0.2770 0.2700 ( 2246 PWs) bands (ev): -9.4734 -9.4734 -6.6201 -6.6201 -6.5999 -6.5999 -4.4874 -4.4874 -4.4208 -4.4208 -4.4184 -4.4184 -0.7656 -0.7656 2.5186 2.5186 2.5914 2.5914 4.4671 4.4671 6.6426 6.6426 8.7669 8.7669 9.6599 9.6599 14.0933 14.0933 k = 0.4758 0.2747 0.2831 ( 2250 PWs) bands (ev): -9.4736 -9.4736 -6.6193 -6.6193 -6.5991 -6.5991 -4.4858 -4.4858 -4.4206 -4.4206 -4.4174 -4.4174 -0.7535 -0.7535 2.4914 2.4914 2.5802 2.5802 4.4321 4.4321 6.6835 6.6835 8.7867 8.7867 9.6727 9.6727 14.1100 14.1100 k = 0.4718 0.2724 0.2963 ( 2252 PWs) bands (ev): -9.4739 -9.4739 -6.6185 -6.6185 -6.5981 -6.5981 -4.4839 -4.4839 -4.4204 -4.4204 -4.4162 -4.4162 -0.7392 -0.7392 2.4586 2.4586 2.5686 2.5686 4.3921 4.3921 6.7306 6.7306 8.8094 8.8094 9.6873 9.6873 14.1278 14.1278 k = 0.4677 0.2701 0.3095 ( 2255 PWs) bands (ev): -9.4743 -9.4743 -6.6176 -6.6176 -6.5969 -6.5969 -4.4819 -4.4819 -4.4200 -4.4200 -4.4148 -4.4148 -0.7227 -0.7227 2.4210 2.4210 2.5562 2.5562 4.3476 4.3476 6.7833 6.7833 8.8347 8.8347 9.7034 9.7034 14.1455 14.1455 k = 0.4637 0.2677 0.3226 ( 2254 PWs) bands (ev): -9.4746 -9.4746 -6.6167 -6.6167 -6.5955 -6.5955 -4.4797 -4.4797 -4.4197 -4.4197 -4.4132 -4.4132 -0.7040 -0.7040 2.3790 2.3790 2.5431 2.5431 4.2993 4.2993 6.8411 6.8411 8.8623 8.8623 9.7209 9.7209 14.1610 14.1610 k = 0.4597 0.2654 0.3358 ( 2256 PWs) bands (ev): -9.4750 -9.4750 -6.6158 -6.6158 -6.5938 -6.5938 -4.4773 -4.4773 -4.4192 -4.4192 -4.4114 -4.4114 -0.6832 -0.6832 2.3332 2.3332 2.5291 2.5291 4.2476 4.2476 6.9035 6.9035 8.8919 8.8919 9.7394 9.7394 14.1720 14.1720 k = 0.4556 0.2631 0.3490 ( 2253 PWs) bands (ev): -9.4754 -9.4754 -6.6149 -6.6149 -6.5919 -6.5919 -4.4749 -4.4749 -4.4187 -4.4187 -4.4093 -4.4093 -0.6604 -0.6604 2.2841 2.2841 2.5143 2.5143 4.1930 4.1930 6.9699 6.9699 8.9232 8.9232 9.7587 9.7587 14.1752 14.1752 k = 0.4516 0.2607 0.3622 ( 2248 PWs) bands (ev): -9.4759 -9.4759 -6.6141 -6.6141 -6.5898 -6.5898 -4.4724 -4.4724 -4.4181 -4.4181 -4.4071 -4.4071 -0.6354 -0.6354 2.2321 2.2321 2.4987 2.4987 4.1361 4.1361 7.0399 7.0399 8.9559 8.9559 9.7788 9.7788 14.1674 14.1674 k = 0.4476 0.2584 0.3753 ( 2247 PWs) bands (ev): -9.4764 -9.4764 -6.6134 -6.6134 -6.5874 -6.5874 -4.4700 -4.4700 -4.4174 -4.4174 -4.4047 -4.4047 -0.6084 -0.6084 2.1777 2.1777 2.4823 2.4823 4.0774 4.0774 7.1130 7.1130 8.9897 8.9897 9.7993 9.7993 14.1459 14.1459 k = 0.4435 0.2561 0.3885 ( 2247 PWs) bands (ev): -9.4769 -9.4769 -6.6127 -6.6127 -6.5849 -6.5849 -4.4675 -4.4675 -4.4166 -4.4166 -4.4020 -4.4020 -0.5794 -0.5794 2.1214 2.1214 2.4651 2.4651 4.0171 4.0171 7.1887 7.1887 9.0242 9.0242 9.8203 9.8203 14.1091 14.1091 k = 0.4395 0.2538 0.4017 ( 2243 PWs) bands (ev): -9.4774 -9.4774 -6.6121 -6.6121 -6.5823 -6.5823 -4.4652 -4.4652 -4.4158 -4.4158 -4.3992 -4.3992 -0.5485 -0.5485 2.0635 2.0635 2.4474 2.4474 3.9558 3.9558 7.2665 7.2665 9.0592 9.0592 9.8416 9.8416 14.0576 14.0576 k = 0.4355 0.2514 0.4148 ( 2239 PWs) bands (ev): -9.4780 -9.4780 -6.6115 -6.6115 -6.5795 -6.5795 -4.4629 -4.4629 -4.4148 -4.4148 -4.3962 -4.3962 -0.5157 -0.5157 2.0045 2.0045 2.4291 2.4291 3.8937 3.8937 7.3460 7.3460 9.0943 9.0943 9.8632 9.8632 13.9932 13.9932 k = 0.4315 0.2491 0.4280 ( 2246 PWs) bands (ev): -9.4785 -9.4785 -6.6109 -6.6109 -6.5766 -6.5766 -4.4608 -4.4608 -4.4137 -4.4137 -4.3930 -4.3930 -0.4811 -0.4811 1.9448 1.9448 2.4104 2.4104 3.8313 3.8313 7.4267 7.4267 9.1293 9.1293 9.8851 9.8851 13.9184 13.9184 k = 0.4274 0.2468 0.4412 ( 2248 PWs) bands (ev): -9.4791 -9.4791 -6.6104 -6.6104 -6.5737 -6.5737 -4.4589 -4.4589 -4.4126 -4.4126 -4.3896 -4.3896 -0.4448 -0.4448 1.8848 1.8848 2.3914 2.3914 3.7687 3.7687 7.5083 7.5083 9.1640 9.1640 9.9073 9.9073 13.8362 13.8362 k = 0.4234 0.2444 0.4543 ( 2250 PWs) bands (ev): -9.4797 -9.4797 -6.6099 -6.6099 -6.5707 -6.5707 -4.4571 -4.4571 -4.4113 -4.4113 -4.3862 -4.3862 -0.4070 -0.4070 1.8249 1.8249 2.3721 2.3721 3.7064 3.7064 7.5902 7.5902 9.1980 9.1980 9.9300 9.9300 13.7487 13.7487 k = 0.4194 0.2421 0.4675 ( 2251 PWs) bands (ev): -9.4803 -9.4803 -6.6095 -6.6095 -6.5677 -6.5677 -4.4555 -4.4555 -4.4100 -4.4100 -4.3826 -4.3826 -0.3678 -0.3678 1.7654 1.7654 2.3526 2.3526 3.6444 3.6444 7.6720 7.6720 9.2312 9.2312 9.9531 9.9531 13.6579 13.6579 k = 0.4153 0.2398 0.4807 ( 2251 PWs) bands (ev): -9.4809 -9.4809 -6.6091 -6.6091 -6.5647 -6.5647 -4.4540 -4.4540 -4.4086 -4.4086 -4.3790 -4.3790 -0.3273 -0.3273 1.7069 1.7069 2.3331 2.3331 3.5830 3.5830 7.7534 7.7534 9.2634 9.2634 9.9769 9.9769 13.5653 13.5653 k = 0.4113 0.2375 0.4938 ( 2253 PWs) bands (ev): -9.4816 -9.4816 -6.6087 -6.6087 -6.5618 -6.5618 -4.4528 -4.4528 -4.4072 -4.4072 -4.3754 -4.3754 -0.2858 -0.2858 1.6498 1.6498 2.3136 2.3136 3.5225 3.5225 7.8339 7.8339 9.2944 9.2944 10.0014 10.0014 13.4722 13.4722 k = 0.4073 0.2351 0.5070 ( 2257 PWs) bands (ev): -9.4822 -9.4822 -6.6083 -6.6083 -6.5589 -6.5589 -4.4517 -4.4517 -4.4058 -4.4058 -4.3718 -4.3718 -0.2436 -0.2436 1.5946 1.5946 2.2942 2.2942 3.4629 3.4629 7.9130 7.9130 9.3240 9.3240 10.0266 10.0266 13.3793 13.3793 k = 0.4032 0.2328 0.5202 ( 2255 PWs) bands (ev): -9.4829 -9.4829 -6.6080 -6.6080 -6.5562 -6.5562 -4.4507 -4.4507 -4.4043 -4.4043 -4.3682 -4.3682 -0.2009 -0.2009 1.5416 1.5416 2.2750 2.2750 3.4045 3.4045 7.9902 7.9902 9.3523 9.3523 10.0527 10.0527 13.2875 13.2875 k = 0.3992 0.2305 0.5334 ( 2256 PWs) bands (ev): -9.4836 -9.4836 -6.6076 -6.6076 -6.5535 -6.5535 -4.4498 -4.4498 -4.4029 -4.4029 -4.3648 -4.3648 -0.1581 -0.1581 1.4916 1.4916 2.2561 2.2561 3.3473 3.3473 8.0653 8.0653 9.3791 9.3791 10.0796 10.0796 13.1972 13.1972 k = 0.3952 0.2281 0.5465 ( 2258 PWs) bands (ev): -9.4843 -9.4843 -6.6073 -6.6073 -6.5510 -6.5510 -4.4490 -4.4490 -4.4014 -4.4014 -4.3616 -4.3616 -0.1158 -0.1158 1.4451 1.4451 2.2376 2.2376 3.2916 3.2916 8.1377 8.1377 9.4044 9.4044 10.1073 10.1073 13.1089 13.1089 k = 0.3911 0.2258 0.5597 ( 2258 PWs) bands (ev): -9.4850 -9.4850 -6.6070 -6.6070 -6.5487 -6.5487 -4.4484 -4.4484 -4.4000 -4.4000 -4.3585 -4.3585 -0.0744 -0.0744 1.4027 1.4027 2.2195 2.2195 3.2374 3.2374 8.2070 8.2070 9.4284 9.4284 10.1358 10.1358 13.0230 13.0230 k = 0.3871 0.2235 0.5729 ( 2252 PWs) bands (ev): -9.4858 -9.4858 -6.6068 -6.6068 -6.5466 -6.5466 -4.4478 -4.4478 -4.3987 -4.3987 -4.3557 -4.3557 -0.0346 -0.0346 1.3652 1.3652 2.2020 2.2020 3.1849 3.1849 8.2727 8.2727 9.4511 9.4511 10.1650 10.1650 12.9397 12.9397 k = 0.3831 0.2212 0.5860 ( 2255 PWs) bands (ev): -9.4866 -9.4866 -6.6065 -6.6065 -6.5446 -6.5446 -4.4473 -4.4473 -4.3974 -4.3974 -4.3532 -4.3532 0.0030 0.0030 1.3334 1.3334 2.1850 2.1850 3.1341 3.1341 8.3345 8.3345 9.4727 9.4727 10.1949 10.1949 12.8593 12.8593 k = 0.3790 0.2188 0.5992 ( 2257 PWs) bands (ev): -9.4874 -9.4874 -6.6063 -6.6063 -6.5429 -6.5429 -4.4468 -4.4468 -4.3961 -4.3961 -4.3509 -4.3509 0.0375 0.0375 1.3080 1.3080 2.1687 2.1687 3.0851 3.0851 8.3920 8.3920 9.4933 9.4933 10.2252 10.2252 12.7819 12.7819 k = 0.3750 0.2165 0.6124 ( 2257 PWs) bands (ev): -9.4883 -9.4883 -6.6061 -6.6061 -6.5414 -6.5414 -4.4464 -4.4464 -4.3950 -4.3950 -4.3490 -4.3490 0.0682 0.0682 1.2900 1.2900 2.1531 2.1531 3.0381 3.0381 8.4447 8.4447 9.5132 9.5132 10.2558 10.2558 12.7076 12.7076 k = 0.6250-0.0722 0.4082 ( 2257 PWs) bands (ev): -9.4883 -9.4883 -6.6061 -6.6061 -6.5414 -6.5414 -4.4464 -4.4464 -4.3950 -4.3950 -4.3490 -4.3490 0.0682 0.0682 1.2900 1.2900 2.1531 2.1531 3.0381 3.0381 8.4447 8.4447 9.5132 9.5132 10.2558 10.2558 12.7076 12.7076 k = 0.6181-0.0842 0.4082 ( 2253 PWs) bands (ev): -9.4899 -9.4899 -6.6057 -6.6057 -6.5391 -6.5391 -4.4458 -4.4458 -4.3930 -4.3930 -4.3460 -4.3460 0.1183 0.1183 1.2661 1.2661 2.1272 2.1272 2.9587 2.9587 8.5300 8.5300 9.5485 9.5485 10.3096 10.3096 12.5847 12.5847 k = 0.6111-0.0962 0.4082 ( 2253 PWs) bands (ev): -9.4915 -9.4915 -6.6054 -6.6054 -6.5368 -6.5368 -4.4453 -4.4453 -4.3911 -4.3911 -4.3431 -4.3431 0.1702 0.1702 1.2433 1.2433 2.1020 2.1020 2.8789 2.8789 8.6122 8.6122 9.5871 9.5871 10.3647 10.3647 12.4662 12.4662 k = 0.6042-0.1083 0.4082 ( 2253 PWs) bands (ev): -9.4933 -9.4933 -6.6051 -6.6051 -6.5347 -6.5347 -4.4449 -4.4449 -4.3892 -4.3892 -4.3403 -4.3403 0.2238 0.2238 1.2215 1.2215 2.0775 2.0775 2.7990 2.7990 8.6905 8.6905 9.6296 9.6296 10.4207 10.4207 12.3524 12.3524 k = 0.5972-0.1203 0.4082 ( 2253 PWs) bands (ev): -9.4950 -9.4950 -6.6048 -6.6048 -6.5326 -6.5326 -4.4445 -4.4445 -4.3873 -4.3873 -4.3376 -4.3376 0.2789 0.2789 1.2008 1.2008 2.0539 2.0539 2.7193 2.7193 8.7636 8.7636 9.6766 9.6766 10.4768 10.4768 12.2430 12.2430 k = 0.5903-0.1323 0.4082 ( 2249 PWs) bands (ev): -9.4968 -9.4968 -6.6045 -6.6045 -6.5306 -6.5306 -4.4442 -4.4442 -4.3855 -4.3855 -4.3349 -4.3349 0.3353 0.3353 1.1814 1.1814 2.0312 2.0312 2.6401 2.6401 8.8310 8.8310 9.7284 9.7284 10.5324 10.5324 12.1382 12.1382 k = 0.5833-0.1443 0.4082 ( 2245 PWs) bands (ev): -9.4985 -9.4985 -6.6042 -6.6042 -6.5287 -6.5287 -4.4439 -4.4439 -4.3837 -4.3837 -4.3324 -4.3324 0.3927 0.3927 1.1631 1.1631 2.0095 2.0095 2.5617 2.5617 8.8918 8.8918 9.7852 9.7852 10.5869 10.5869 12.0380 12.0380 k = 0.5764-0.1564 0.4082 ( 2251 PWs) bands (ev): -9.5002 -9.5002 -6.6040 -6.6040 -6.5270 -6.5270 -4.4437 -4.4437 -4.3820 -4.3820 -4.3301 -4.3301 0.4509 0.4509 1.1462 1.1462 1.9889 1.9889 2.4845 2.4845 8.9459 8.9459 9.8468 9.8468 10.6394 10.6394 11.9425 11.9425 k = 0.5694-0.1684 0.4082 ( 2253 PWs) bands (ev): -9.5018 -9.5018 -6.6038 -6.6038 -6.5254 -6.5254 -4.4435 -4.4435 -4.3804 -4.3804 -4.3279 -4.3279 0.5095 0.5095 1.1305 1.1305 1.9693 1.9693 2.4090 2.4090 8.9931 8.9931 9.9126 9.9126 10.6893 10.6893 11.8516 11.8516 k = 0.5625-0.1804 0.4082 ( 2251 PWs) bands (ev): -9.5033 -9.5033 -6.6036 -6.6036 -6.5239 -6.5239 -4.4434 -4.4434 -4.3788 -4.3788 -4.3258 -4.3258 0.5681 0.5681 1.1163 1.1163 1.9506 1.9506 2.3357 2.3357 9.0338 9.0338 9.9819 9.9819 10.7357 10.7357 11.7656 11.7656 k = 0.5556-0.1925 0.4082 ( 2248 PWs) bands (ev): -9.5048 -9.5048 -6.6034 -6.6034 -6.5225 -6.5225 -4.4433 -4.4433 -4.3775 -4.3775 -4.3240 -4.3240 0.6261 0.6261 1.1034 1.1034 1.9328 1.9328 2.2654 2.2654 9.0684 9.0684 10.0535 10.0535 10.7775 10.7775 11.6850 11.6850 k = 0.5486-0.2045 0.4082 ( 2250 PWs) bands (ev): -9.5061 -9.5061 -6.6032 -6.6032 -6.5213 -6.5213 -4.4432 -4.4432 -4.3762 -4.3762 -4.3223 -4.3223 0.6829 0.6829 1.0920 1.0920 1.9156 1.9156 2.1993 2.1993 9.0974 9.0974 10.1262 10.1262 10.8138 10.8138 11.6101 11.6101 k = 0.5417-0.2165 0.4082 ( 2246 PWs) bands (ev): -9.5072 -9.5072 -6.6031 -6.6031 -6.5203 -6.5203 -4.4431 -4.4431 -4.3751 -4.3751 -4.3208 -4.3208 0.7375 0.7375 1.0820 1.0820 1.8986 1.8986 2.1385 2.1385 9.1213 9.1213 10.1986 10.1986 10.8433 10.8433 11.5420 11.5420 k = 0.5347-0.2285 0.4082 ( 2246 PWs) bands (ev): -9.5082 -9.5082 -6.6030 -6.6030 -6.5194 -6.5194 -4.4431 -4.4431 -4.3742 -4.3742 -4.3196 -4.3196 0.7887 0.7887 1.0735 1.0735 1.8811 1.8811 2.0850 2.0850 9.1407 9.1407 10.2689 10.2689 10.8650 10.8650 11.4817 11.4817 k = 0.5278-0.2406 0.4082 ( 2246 PWs) bands (ev): -9.5091 -9.5091 -6.6029 -6.6029 -6.5186 -6.5186 -4.4430 -4.4430 -4.3734 -4.3734 -4.3185 -4.3185 0.8350 0.8350 1.0664 1.0664 1.8629 1.8629 2.0407 2.0407 9.1560 9.1560 10.3350 10.3350 10.8779 10.8779 11.4307 11.4307 k = 0.5208-0.2526 0.4082 ( 2254 PWs) bands (ev): -9.5097 -9.5097 -6.6028 -6.6028 -6.5181 -6.5181 -4.4430 -4.4430 -4.3727 -4.3727 -4.3177 -4.3177 0.8746 0.8746 1.0609 1.0609 1.8443 1.8443 2.0072 2.0072 9.1676 9.1676 10.3943 10.3943 10.8821 10.8821 11.3905 11.3905 k = 0.5139-0.2646 0.4082 ( 2258 PWs) bands (ev): -9.5102 -9.5102 -6.6028 -6.6028 -6.5176 -6.5176 -4.4430 -4.4430 -4.3723 -4.3723 -4.3171 -4.3171 0.9053 0.9053 1.0569 1.0569 1.8273 1.8273 1.9846 1.9846 9.1757 9.1757 10.4429 10.4429 10.8794 10.8794 11.3620 11.3620 k = 0.5069-0.2766 0.4082 ( 2258 PWs) bands (ev): -9.5105 -9.5105 -6.6027 -6.6027 -6.5174 -6.5174 -4.4430 -4.4430 -4.3720 -4.3720 -4.3168 -4.3168 0.9249 0.9249 1.0545 1.0545 1.8151 1.8151 1.9719 1.9719 9.1804 9.1804 10.4758 10.4758 10.8742 10.8742 11.3451 11.3451 k = 0.5000-0.2887 0.4082 ( 2272 PWs) bands (ev): -9.5106 -9.5106 -6.6027 -6.6027 -6.5173 -6.5173 -4.4430 -4.4430 -4.3719 -4.3719 -4.3167 -4.3167 0.9317 0.9317 1.0537 1.0537 1.8106 1.8106 1.9678 1.9678 9.1820 9.1820 10.4875 10.4875 10.8716 10.8716 11.3396 11.3396 Writing output data file TlCl.save init_run : 0.18s CPU 0.31s WALL ( 1 calls) electrons : 55.45s CPU 57.22s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 55.44s CPU 57.21s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 334 calls) cegterg : 51.23s CPU 51.97s WALL ( 463 calls) Called by sum_band: Called by *egterg: h_psi : 28.19s CPU 28.72s WALL ( 7469 calls) s_psi : 0.88s CPU 0.89s WALL ( 7469 calls) g_psi : 0.06s CPU 0.05s WALL ( 6672 calls) cdiaghg : 22.26s CPU 22.45s WALL ( 7006 calls) cegterg:over : 1.11s CPU 1.24s WALL ( 6672 calls) cegterg:upda : 0.94s CPU 1.01s WALL ( 6672 calls) cegterg:last : 0.48s CPU 0.44s WALL ( 977 calls) cdiaghg:chol : 1.13s CPU 1.13s WALL ( 7006 calls) cdiaghg:inve : 0.49s CPU 0.50s WALL ( 7006 calls) cdiaghg:para : 1.47s CPU 1.38s WALL ( 14012 calls) Called by h_psi: h_psi:vloc : 26.16s CPU 26.72s WALL ( 7469 calls) h_psi:vnl : 2.00s CPU 1.97s WALL ( 7469 calls) add_vuspsi : 1.05s CPU 1.10s WALL ( 7469 calls) General routines calbec : 0.94s CPU 0.86s WALL ( 7469 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 24.42s CPU 25.16s WALL ( 341920 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.07s CPU 0.09s WALL ( 668 calls) Parallel routines fft_scatter : 8.61s CPU 9.11s WALL ( 341943 calls) PWSCF : 1m 3.61s CPU 1m31.24s WALL This run was terminated on: 17: 7:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=