Program PWSCF v.5.1.1 starts on 19Jul2015 at 16:41:26 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: ./SnTe.save/ file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 25 19 5 593 394 63 Max 26 20 6 598 407 67 Sum 1237 955 283 28571 19195 3119 bravais-lattice index = 14 lattice parameter (alat) = 8.4490 a.u. unit-cell volume = 426.4873 (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 = 48.0000 Ry charge density cutoff = 250.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.449033 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 Sn read from file: /home/autes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Te read from file: /home/autes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 Sn 14.00 118.71000 Sn( 1.00) Te 6.00 127.60000 Te( 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 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 0.2122641 0.4245283), wk = 0.0029940 k( 121) = ( 0.2051887 0.2051887 0.4103774), wk = 0.0029940 k( 122) = ( 0.1981132 0.1981132 0.3962264), wk = 0.0029940 k( 123) = ( 0.1910377 0.1910377 0.3820755), wk = 0.0029940 k( 124) = ( 0.1839623 0.1839623 0.3679245), wk = 0.0029940 k( 125) = ( 0.1768868 0.1768868 0.3537736), wk = 0.0029940 k( 126) = ( 0.1698113 0.1698113 0.3396226), wk = 0.0029940 k( 127) = ( 0.1627358 0.1627358 0.3254717), wk = 0.0029940 k( 128) = ( 0.1556604 0.1556604 0.3113207), wk = 0.0029940 k( 129) = ( 0.1485849 0.1485849 0.2971698), wk = 0.0029940 k( 130) = ( 0.1415094 0.1415094 0.2830189), wk = 0.0029940 k( 131) = ( 0.1344340 0.1344340 0.2688679), wk = 0.0029940 k( 132) = ( 0.1273585 0.1273585 0.2547170), wk = 0.0029940 k( 133) = ( 0.1202830 0.1202830 0.2405660), wk = 0.0029940 k( 134) = ( 0.1132076 0.1132075 0.2264151), wk = 0.0029940 k( 135) = ( 0.1061321 0.1061321 0.2122642), wk = 0.0029940 k( 136) = ( 0.0990566 0.0990566 0.1981132), wk = 0.0029940 k( 137) = ( 0.0919811 0.0919811 0.1839623), wk = 0.0029940 k( 138) = ( 0.0849057 0.0849057 0.1698113), wk = 0.0029940 k( 139) = ( 0.0778302 0.0778302 0.1556604), wk = 0.0029940 k( 140) = ( 0.0707547 0.0707547 0.1415094), wk = 0.0029940 k( 141) = ( 0.0636793 0.0636793 0.1273585), wk = 0.0029940 k( 142) = ( 0.0566038 0.0566038 0.1132076), wk = 0.0029940 k( 143) = ( 0.0495283 0.0495283 0.0990566), wk = 0.0029940 k( 144) = ( 0.0424528 0.0424528 0.0849057), wk = 0.0029940 k( 145) = ( 0.0353774 0.0353774 0.0707547), wk = 0.0029940 k( 146) = ( 0.0283019 0.0283019 0.0566038), wk = 0.0029940 k( 147) = ( 0.0212264 0.0212264 0.0424528), wk = 0.0029940 k( 148) = ( 0.0141509 0.0141509 0.0283019), wk = 0.0029940 k( 149) = ( 0.0070755 0.0070755 0.0141509), wk = 0.0029940 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 152) = ( 0.0113636 0.0113636 0.0113636), wk = 0.0029940 k( 153) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0029940 k( 154) = ( 0.0340909 0.0340909 0.0340909), wk = 0.0029940 k( 155) = ( 0.0454546 0.0454545 0.0454545), 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 0.0795454 0.0795454), wk = 0.0029940 k( 159) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0029940 k( 160) = ( 0.1022727 0.1022727 0.1022727), wk = 0.0029940 k( 161) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0029940 k( 162) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0029940 k( 163) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0029940 k( 164) = ( 0.1477273 0.1477273 0.1477273), wk = 0.0029940 k( 165) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0029940 k( 166) = ( 0.1704546 0.1704545 0.1704546), wk = 0.0029940 k( 167) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0029940 k( 168) = ( 0.1931818 0.1931818 0.1931818), wk = 0.0029940 k( 169) = ( 0.2045454 0.2045454 0.2045454), wk = 0.0029940 k( 170) = ( 0.2159091 0.2159091 0.2159091), wk = 0.0029940 k( 171) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0029940 k( 172) = ( 0.2386364 0.2386364 0.2386364), wk = 0.0029940 k( 173) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029940 k( 174) = ( 0.2613636 0.2613636 0.2613636), wk = 0.0029940 k( 175) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0029940 k( 176) = ( 0.2840909 0.2840909 0.2840909), wk = 0.0029940 k( 177) = ( 0.2954545 0.2954545 0.2954545), 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 0.4545454 0.4545455), 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 0.5725806), 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 0.3225806 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 0.5725806), wk = 0.0029940 k( 294) = ( 0.4596774 0.4596774 0.5806452), wk = 0.0029940 k( 295) = ( 0.4556452 0.4556452 0.5887097), wk = 0.0029940 k( 296) = ( 0.4516129 0.4516129 0.5967742), wk = 0.0029940 k( 297) = ( 0.4475807 0.4475807 0.6048387), wk = 0.0029940 k( 298) = ( 0.4435484 0.4435484 0.6129032), wk = 0.0029940 k( 299) = ( 0.4395161 0.4395161 0.6209677), wk = 0.0029940 k( 300) = ( 0.4354839 0.4354839 0.6290323), wk = 0.0029940 k( 301) = ( 0.4314516 0.4314516 0.6370968), wk = 0.0029940 k( 302) = ( 0.4274193 0.4274193 0.6451613), wk = 0.0029940 k( 303) = ( 0.4233871 0.4233871 0.6532258), wk = 0.0029940 k( 304) = ( 0.4193548 0.4193548 0.6612903), wk = 0.0029940 k( 305) = ( 0.4153226 0.4153226 0.6693548), wk = 0.0029940 k( 306) = ( 0.4112903 0.4112903 0.6774193), wk = 0.0029940 k( 307) = ( 0.4072581 0.4072581 0.6854839), wk = 0.0029940 k( 308) = ( 0.4032258 0.4032258 0.6935484), wk = 0.0029940 k( 309) = ( 0.3991936 0.3991935 0.7016129), wk = 0.0029940 k( 310) = ( 0.3951613 0.3951613 0.7096774), wk = 0.0029940 k( 311) = ( 0.3911290 0.3911290 0.7177419), wk = 0.0029940 k( 312) = ( 0.3870968 0.3870968 0.7258064), wk = 0.0029940 k( 313) = ( 0.3830645 0.3830645 0.7338710), wk = 0.0029940 k( 314) = ( 0.3790323 0.3790323 0.7419355), wk = 0.0029940 k( 315) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029940 k( 316) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029940 k( 317) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0029940 k( 318) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0029940 k( 319) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0029940 k( 320) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0029940 k( 321) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0029940 k( 322) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0029940 k( 323) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0029940 k( 324) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0029940 k( 325) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0029940 k( 326) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0029940 k( 327) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0029940 k( 328) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0029940 k( 329) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0029940 k( 330) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0029940 k( 331) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0029940 k( 332) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0029940 k( 333) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0029940 k( 334) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0029940 Dense grid: 28571 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 19195 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 110, 28) NL pseudopotentials 0.06 Mb ( 55, 68) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 596) G-vector shells 0.00 Mb ( 227) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 110, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.06 Mb ( 68, 2, 28) The potential is recalculated from file : ./SnTe.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 41.5 secs Computing kpt #: 2 total cpu time spent up to now is 42.1 secs Computing kpt #: 3 total cpu time spent up to now is 42.8 secs Computing kpt #: 4 total cpu time spent up to now is 43.4 secs Computing kpt #: 5 total cpu time spent up to now is 44.0 secs Computing kpt #: 6 total cpu time spent up to now is 44.6 secs Computing kpt #: 7 total cpu time spent up to now is 45.0 secs Computing kpt #: 8 total cpu time spent up to now is 45.5 secs Computing kpt #: 9 total cpu time spent up to now is 45.9 secs Computing kpt #: 10 total cpu time spent up to now is 46.3 secs Computing kpt #: 11 total cpu time spent up to now is 46.6 secs Computing kpt #: 12 total cpu time spent up to now is 46.9 secs Computing kpt #: 13 total cpu time spent up to now is 47.3 secs Computing kpt #: 14 total cpu time spent up to now is 47.6 secs Computing kpt #: 15 total cpu time spent up to now is 47.9 secs Computing kpt #: 16 total cpu time spent up to now is 48.2 secs Computing kpt #: 17 total cpu time spent up to now is 48.6 secs Computing kpt #: 18 total cpu time spent up to now is 48.9 secs Computing kpt #: 19 total cpu time spent up to now is 49.3 secs Computing kpt #: 20 total cpu time spent up to now is 49.6 secs Computing kpt #: 21 total cpu time spent up to now is 50.0 secs Computing kpt #: 22 total cpu time spent up to now is 50.5 secs Computing kpt #: 23 total cpu time spent up to now is 50.8 secs Computing kpt #: 24 total cpu time spent up to now is 51.1 secs Computing kpt #: 25 total cpu time spent up to now is 51.4 secs Computing kpt #: 26 total cpu time spent up to now is 51.7 secs Computing kpt #: 27 total cpu time spent up to now is 52.0 secs Computing kpt #: 28 total cpu time spent up to now is 52.3 secs Computing kpt #: 29 total cpu time spent up to now is 52.7 secs Computing kpt #: 30 total cpu time spent up to now is 53.0 secs Computing kpt #: 31 total cpu time spent up to now is 53.3 secs Computing kpt #: 32 total cpu time spent up to now is 53.5 secs Computing kpt #: 33 total cpu time spent up to now is 53.8 secs Computing kpt #: 34 total cpu time spent up to now is 54.1 secs Computing kpt #: 35 total cpu time spent up to now is 54.4 secs Computing kpt #: 36 total cpu time spent up to now is 54.7 secs Computing kpt #: 37 total cpu time spent up to now is 55.1 secs Computing kpt #: 38 total cpu time spent up to now is 55.4 secs Computing kpt #: 39 total cpu time spent up to now is 55.7 secs Computing kpt #: 40 total cpu time spent up to now is 56.1 secs Computing kpt #: 41 total cpu time spent up to now is 56.3 secs Computing kpt #: 42 total cpu time spent up to now is 56.6 secs Computing kpt #: 43 total cpu time spent up to now is 56.9 secs Computing kpt #: 44 total cpu time spent up to now is 57.2 secs Computing kpt #: 45 total cpu time spent up to now is 57.5 secs Computing kpt #: 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to now is 107.1 secs Computing kpt #: 170 total cpu time spent up to now is 107.5 secs Computing kpt #: 171 total cpu time spent up to now is 107.8 secs Computing kpt #: 172 total cpu time spent up to now is 108.2 secs Computing kpt #: 173 total cpu time spent up to now is 108.5 secs Computing kpt #: 174 total cpu time spent up to now is 108.9 secs Computing kpt #: 175 total cpu time spent up to now is 109.3 secs Computing kpt #: 176 total cpu time spent up to now is 109.7 secs Computing kpt #: 177 total cpu time spent up to now is 110.1 secs Computing kpt #: 178 total cpu time spent up to now is 110.4 secs Computing kpt #: 179 total cpu time spent up to now is 110.8 secs Computing kpt #: 180 total cpu time spent up to now is 111.1 secs Computing kpt #: 181 total cpu time spent up to now is 111.5 secs Computing kpt #: 182 total cpu time spent up to now is 111.9 secs Computing kpt #: 183 total cpu time spent up to now is 112.2 secs Computing kpt #: 184 total cpu time spent up to now is 112.6 secs Computing kpt #: 185 total cpu time spent up to now is 113.0 secs Computing kpt #: 186 total cpu time spent up to now is 113.4 secs Computing kpt #: 187 total cpu time spent up to now is 113.7 secs Computing kpt #: 188 total cpu time spent up to now is 114.1 secs Computing kpt #: 189 total cpu time spent up to now is 114.4 secs Computing kpt #: 190 total cpu time spent up to now is 114.8 secs Computing kpt #: 191 total cpu time spent up to now is 115.2 secs Computing kpt #: 192 total cpu time spent up to now is 115.6 secs Computing kpt #: 193 total cpu time spent up to now is 116.0 secs Computing kpt #: 194 total cpu time spent up to now is 116.4 secs Computing kpt #: 195 total cpu time spent up to now is 116.7 secs Computing kpt #: 196 total cpu time spent up to now is 117.2 secs Computing kpt #: 197 total cpu time spent up to now is 117.5 secs Computing kpt #: 198 total cpu time spent up to now is 117.9 secs Computing kpt #: 199 total cpu time spent up to now is 118.2 secs Computing kpt #: 200 total cpu time spent up to now is 118.6 secs Computing kpt #: 201 total cpu time spent up to now is 119.0 secs Computing kpt #: 202 total cpu time spent up to now is 119.3 secs Computing kpt #: 203 total cpu time spent up to now is 119.7 secs Computing kpt #: 204 total cpu time spent up to now is 120.0 secs Computing kpt #: 205 total cpu time spent up to now is 120.4 secs Computing kpt #: 206 total cpu time spent up to now is 120.7 secs Computing kpt #: 207 total cpu time spent up to now is 121.1 secs Computing kpt #: 208 total cpu time spent up to now is 121.5 secs Computing kpt #: 209 total cpu time spent up to now is 121.9 secs Computing kpt #: 210 total cpu time spent up to now is 122.3 secs Computing kpt #: 211 total cpu time spent up to now is 122.7 secs Computing kpt #: 212 total cpu time spent up to now is 123.1 secs Computing kpt #: 213 total cpu time spent up to now is 123.4 secs Computing kpt #: 214 total cpu time spent up to now is 123.8 secs Computing kpt #: 215 total cpu time spent up to now is 124.1 secs Computing kpt #: 216 total cpu time spent up to now is 124.4 secs Computing kpt #: 217 total cpu time spent up to now is 124.7 secs Computing kpt #: 218 total cpu time spent up to now is 125.1 secs Computing kpt #: 219 total cpu time spent up to now is 125.4 secs Computing kpt #: 220 total cpu time spent up to now is 125.7 secs Computing kpt #: 221 total cpu time spent up to now is 126.0 secs Computing kpt #: 222 total cpu time spent up to now is 126.3 secs Computing kpt #: 223 total cpu time spent up to now is 126.7 secs Computing kpt #: 224 total cpu time spent up to now is 127.0 secs Computing kpt #: 225 total cpu time spent up to now is 127.3 secs Computing kpt #: 226 total cpu time spent up to now is 127.7 secs Computing kpt #: 227 total cpu time spent up to now is 128.1 secs Computing kpt #: 228 total cpu time spent up to now is 128.5 secs Computing kpt #: 229 total cpu time spent up to now is 128.8 secs Computing kpt #: 230 total cpu time spent up to now is 129.1 secs Computing kpt #: 231 total cpu time spent up to now is 129.5 secs Computing kpt #: 232 total cpu time spent up to now is 129.8 secs Computing kpt #: 233 total cpu time spent up to now is 130.1 secs Computing kpt #: 234 total cpu time spent up to now is 130.4 secs Computing kpt #: 235 total cpu time spent up to now is 130.8 secs Computing kpt #: 236 total cpu time spent up to now is 131.1 secs Computing kpt #: 237 total cpu time spent up to now is 131.4 secs Computing kpt #: 238 total cpu time spent up to now is 131.7 secs Computing kpt #: 239 total cpu time spent up to now is 132.1 secs Computing kpt #: 240 total cpu time spent up to now is 132.4 secs Computing kpt #: 241 total cpu time spent up to now is 132.7 secs Computing kpt #: 242 total cpu time spent up to now is 133.1 secs Computing kpt #: 243 total cpu time spent up to now is 133.5 secs Computing kpt #: 244 total cpu time spent up to now is 133.9 secs Computing kpt #: 245 total cpu time spent up to now is 134.3 secs Computing kpt #: 246 total cpu time spent up to now is 134.7 secs Computing kpt #: 247 total cpu time spent up to now is 135.1 secs Computing kpt #: 248 total cpu time spent up to now is 135.5 secs Computing kpt #: 249 total cpu time spent up to now is 135.9 secs Computing kpt #: 250 total cpu time spent up to now is 136.2 secs Computing kpt #: 251 total cpu time spent up to now is 136.6 secs Computing kpt #: 252 total cpu time spent up to now is 137.0 secs Computing kpt #: 253 total cpu time spent up to now is 137.4 secs Computing kpt #: 254 total cpu time spent up to now is 137.8 secs Computing kpt #: 255 total cpu time spent up to now is 138.2 secs Computing kpt #: 256 total cpu time spent up to now is 138.7 secs Computing kpt #: 257 total cpu time spent up to now is 139.2 secs Computing kpt #: 258 total cpu time spent up to now is 139.7 secs Computing kpt #: 259 total cpu time spent up to now is 140.2 secs Computing kpt #: 260 total cpu time spent up to now is 140.6 secs Computing kpt #: 261 total cpu time spent up to now is 141.1 secs Computing kpt #: 262 total cpu time spent up to now is 141.5 secs Computing kpt #: 263 total cpu time spent up to now is 141.9 secs Computing kpt #: 264 total cpu time spent up to now is 142.3 secs Computing kpt #: 265 total cpu time spent up to now is 142.8 secs Computing kpt #: 266 total cpu time spent up to now is 143.2 secs Computing kpt #: 267 total cpu time spent up to now is 143.6 secs Computing kpt #: 268 total cpu time spent up to now is 144.0 secs Computing kpt #: 269 total cpu time spent up to now is 144.4 secs Computing kpt #: 270 total cpu time spent up to now is 144.8 secs Computing kpt #: 271 total cpu time spent up to now is 145.4 secs Computing kpt #: 272 total cpu time spent up to now is 145.8 secs Computing kpt #: 273 total cpu time spent up to now is 146.2 secs Computing kpt #: 274 total cpu time spent up to now is 146.5 secs Computing kpt #: 275 total cpu time spent up to now is 146.9 secs Computing kpt #: 276 total cpu time spent up to now is 147.4 secs Computing kpt #: 277 total cpu time spent up to now is 147.7 secs Computing kpt #: 278 total cpu time spent up to now is 148.1 secs Computing kpt #: 279 total cpu time spent up to now is 148.4 secs Computing kpt #: 280 total cpu time spent up to now is 148.8 secs Computing kpt #: 281 total cpu time spent up to now is 149.1 secs Computing kpt #: 282 total cpu time spent up to now is 149.5 secs Computing kpt #: 283 total cpu time spent up to now is 149.8 secs Computing kpt #: 284 total cpu time spent up to now is 150.2 secs Computing kpt #: 285 total cpu time spent up to now is 150.5 secs Computing kpt #: 286 total cpu time spent up to now is 150.9 secs Computing kpt #: 287 total cpu time spent up to now is 151.3 secs Computing kpt #: 288 total cpu time spent up to now is 151.7 secs Computing kpt #: 289 total cpu time spent up to now is 152.1 secs Computing kpt #: 290 total cpu time spent up to now is 152.5 secs Computing kpt #: 291 total cpu time spent up to now is 152.8 secs Computing kpt #: 292 total cpu time spent up to now is 153.2 secs Computing kpt #: 293 total cpu time spent up to now is 153.6 secs Computing kpt #: 294 total cpu time spent up to now is 153.9 secs Computing kpt #: 295 total cpu time spent up to now is 154.3 secs Computing kpt #: 296 total cpu time spent up to now is 154.6 secs Computing kpt #: 297 total cpu time spent up to now is 155.0 secs Computing kpt #: 298 total cpu time spent up to now is 155.3 secs Computing kpt #: 299 total cpu time spent up to now is 155.6 secs Computing kpt #: 300 total cpu time spent up to now is 156.0 secs Computing kpt #: 301 total cpu time spent up to now is 156.3 secs Computing kpt #: 302 total cpu time spent up to now is 156.7 secs Computing kpt #: 303 total cpu time spent up to now is 157.0 secs Computing kpt #: 304 total cpu time spent up to now is 157.4 secs Computing kpt #: 305 total cpu time spent up to now is 157.7 secs Computing kpt #: 306 total cpu time spent up to now is 158.1 secs Computing kpt #: 307 total cpu time spent up to now is 158.4 secs Computing kpt #: 308 total cpu time spent up to now is 158.8 secs Computing kpt #: 309 total cpu time spent up to now is 159.1 secs Computing kpt #: 310 total cpu time spent up to now is 159.5 secs Computing kpt #: 311 total cpu time spent up to now is 159.8 secs Computing kpt #: 312 total cpu time spent up to now is 160.1 secs Computing kpt #: 313 total cpu time spent up to now is 160.4 secs Computing kpt #: 314 total cpu time spent up to now is 160.7 secs Computing kpt #: 315 total cpu time spent up to now is 161.0 secs Computing kpt #: 316 total cpu time spent up to now is 161.4 secs Computing kpt #: 317 total cpu time spent up to now is 161.7 secs Computing kpt #: 318 total cpu time spent up to now is 162.0 secs Computing kpt #: 319 total cpu time spent up to now is 162.3 secs Computing kpt #: 320 total cpu time spent up to now is 162.6 secs Computing kpt #: 321 total cpu time spent up to now is 162.9 secs Computing kpt #: 322 total cpu time spent up to now is 163.2 secs Computing kpt #: 323 total cpu time spent up to now is 163.6 secs Computing kpt #: 324 total cpu time spent up to now is 163.9 secs Computing kpt #: 325 total cpu time spent up to now is 164.3 secs Computing kpt #: 326 total cpu time spent up to now is 164.6 secs Computing kpt #: 327 total cpu time spent up to now is 165.0 secs Computing kpt #: 328 total cpu time spent up to now is 165.3 secs Computing kpt #: 329 total cpu time spent up to now is 165.5 secs Computing kpt #: 330 total cpu time spent up to now is 165.8 secs Computing kpt #: 331 total cpu time spent up to now is 166.1 secs Computing kpt #: 332 total cpu time spent up to now is 166.4 secs Computing kpt #: 333 total cpu time spent up to now is 166.7 secs Computing kpt #: 334 total cpu time spent up to now is 167.0 secs ethr = 5.00E-11, avg # of iterations = 20.3 total cpu time spent up to now is 167.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -14.3931 -14.3931 -14.3931 -14.3931 -13.3580 -13.3580 -13.3580 -13.3580 -13.3551 -13.3551 -4.6340 -4.6340 3.3836 3.3836 5.4053 5.4053 6.2460 6.2460 6.2460 6.2460 10.8725 10.8725 11.7226 11.7226 11.7226 11.7226 12.8640 12.8640 k = 0.0100-0.0058 0.0082 ( 2421 PWs) bands (ev): -14.3931 -14.3931 -14.3931 -14.3931 -13.3580 -13.3580 -13.3580 -13.3580 -13.3551 -13.3551 -4.6329 -4.6329 3.3762 3.3762 5.4077 5.4077 6.2437 6.2437 6.2517 6.2517 10.8663 10.8663 11.7064 11.7064 11.7223 11.7223 12.8603 12.8603 k = 0.0200-0.0115 0.0163 ( 2421 PWs) bands (ev): -14.3931 -14.3931 -14.3931 -14.3931 -13.3580 -13.3580 -13.3580 -13.3580 -13.3551 -13.3551 -4.6296 -4.6296 3.3543 3.3543 5.4145 5.4145 6.2369 6.2369 6.2692 6.2692 10.8468 10.8468 11.6609 11.6609 11.7216 11.7216 12.8436 12.8436 k = 0.0300-0.0173 0.0245 ( 2421 PWs) bands (ev): -14.3931 -14.3931 -14.3931 -14.3931 -13.3580 -13.3580 -13.3580 -13.3580 -13.3550 -13.3550 -4.6240 -4.6240 3.3191 3.3191 5.4238 5.4238 6.2257 6.2257 6.2991 6.2991 10.8111 10.8111 11.5939 11.5939 11.7207 11.7207 12.8101 12.8101 k = 0.0400-0.0231 0.0327 ( 2417 PWs) bands (ev): -14.3931 -14.3931 -14.3931 -14.3931 -13.3581 -13.3581 -13.3579 -13.3579 -13.3550 -13.3550 -4.6161 -4.6161 3.2721 3.2721 5.4332 5.4332 6.2101 6.2101 6.3422 6.3422 10.7546 10.7546 11.5168 11.5168 11.7200 11.7200 12.7625 12.7625 k = 0.0500-0.0289 0.0408 ( 2413 PWs) bands (ev): -14.3931 -14.3931 -14.3931 -14.3931 -13.3581 -13.3581 -13.3579 -13.3579 -13.3550 -13.3550 -4.6061 -4.6061 3.2152 3.2152 5.4402 5.4402 6.1903 6.1903 6.3989 6.3989 10.6721 10.6721 11.4420 11.4420 11.7201 11.7201 12.7039 12.7039 k = 0.0600-0.0346 0.0490 ( 2405 PWs) bands (ev): -14.3931 -14.3931 -14.3930 -14.3930 -13.3582 -13.3582 -13.3579 -13.3579 -13.3549 -13.3549 -4.5938 -4.5938 3.1502 3.1502 5.4431 5.4431 6.1665 6.1665 6.4691 6.4691 10.5607 10.5607 11.3788 11.3788 11.7214 11.7214 12.6368 12.6368 k = 0.0700-0.0404 0.0572 ( 2397 PWs) bands (ev): -14.3931 -14.3931 -14.3930 -14.3930 -13.3582 -13.3582 -13.3579 -13.3579 -13.3548 -13.3548 -4.5794 -4.5794 3.0789 3.0789 5.4404 5.4404 6.1389 6.1389 6.5519 6.5519 10.4222 10.4222 11.3313 11.3313 11.7244 11.7244 12.5633 12.5633 k = 0.0800-0.0462 0.0653 ( 2389 PWs) bands (ev): -14.3931 -14.3931 -14.3930 -14.3930 -13.3583 -13.3583 -13.3578 -13.3578 -13.3547 -13.3547 -4.5628 -4.5628 3.0029 3.0029 5.4319 5.4319 6.1078 6.1078 6.6458 6.6458 10.2620 10.2620 11.2988 11.2988 11.7295 11.7295 12.4850 12.4850 k = 0.0900-0.0520 0.0735 ( 2389 PWs) bands (ev): -14.3931 -14.3931 -14.3930 -14.3930 -13.3584 -13.3584 -13.3578 -13.3578 -13.3546 -13.3546 -4.5440 -4.5440 2.9235 2.9235 5.4175 5.4175 6.0734 6.0734 6.7485 6.7485 10.0872 10.0872 11.2787 11.2787 11.7370 11.7370 12.4033 12.4033 k = 0.1000-0.0577 0.0816 ( 2381 PWs) bands (ev): -14.3931 -14.3931 -14.3929 -14.3929 -13.3585 -13.3585 -13.3577 -13.3577 -13.3545 -13.3545 -4.5231 -4.5231 2.8419 2.8419 5.3976 5.3976 6.0360 6.0360 6.8574 6.8574 9.9043 9.9043 11.2683 11.2683 11.7473 11.7473 12.3194 12.3194 k = 0.1100-0.0635 0.0898 ( 2389 PWs) bands (ev): -14.3931 -14.3931 -14.3929 -14.3929 -13.3586 -13.3586 -13.3577 -13.3577 -13.3544 -13.3544 -4.5001 -4.5001 2.7591 2.7591 5.3730 5.3730 5.9959 5.9959 6.9689 6.9689 9.7195 9.7195 11.2654 11.2654 11.7603 11.7603 12.2341 12.2341 k = 0.1200-0.0693 0.0980 ( 2389 PWs) bands (ev): -14.3931 -14.3931 -14.3928 -14.3928 -13.3587 -13.3587 -13.3577 -13.3577 -13.3542 -13.3542 -4.4751 -4.4751 2.6758 2.6758 5.3440 5.3440 5.9533 5.9533 7.0789 7.0789 9.5391 9.5391 11.2687 11.2687 11.7764 11.7764 12.1482 12.1482 k = 0.1300-0.0751 0.1061 ( 2389 PWs) bands (ev): -14.3930 -14.3930 -14.3928 -14.3928 -13.3588 -13.3588 -13.3576 -13.3576 -13.3540 -13.3540 -4.4480 -4.4480 2.5928 2.5928 5.3114 5.3114 5.9086 5.9086 7.1814 7.1814 9.3699 9.3699 11.2772 11.2772 11.7955 11.7955 12.0623 12.0623 k = 0.1400-0.0808 0.1143 ( 2385 PWs) bands (ev): -14.3930 -14.3930 -14.3927 -14.3927 -13.3589 -13.3589 -13.3576 -13.3576 -13.3539 -13.3539 -4.4189 -4.4189 2.5105 2.5105 5.2756 5.2756 5.8621 5.8621 7.2684 7.2684 9.2207 9.2207 11.2902 11.2902 11.8177 11.8177 11.9769 11.9769 k = 0.1500-0.0866 0.1225 ( 2385 PWs) bands (ev): -14.3930 -14.3930 -14.3927 -14.3927 -13.3590 -13.3590 -13.3575 -13.3575 -13.3537 -13.3537 -4.3879 -4.3879 2.4294 2.4294 5.2372 5.2372 5.8141 5.8141 7.3294 7.3294 9.1027 9.1027 11.3072 11.3072 11.8426 11.8426 11.8925 11.8925 k = 0.1600-0.0924 0.1306 ( 2397 PWs) bands (ev): -14.3930 -14.3930 -14.3926 -14.3926 -13.3592 -13.3592 -13.3575 -13.3575 -13.3535 -13.3535 -4.3549 -4.3549 2.3499 2.3499 5.1966 5.1966 5.7647 5.7647 7.3521 7.3521 9.0283 9.0283 11.3280 11.3280 11.8079 11.8079 11.8720 11.8720 k = 0.1700-0.0981 0.1388 ( 2405 PWs) bands (ev): -14.3930 -14.3930 -14.3926 -14.3926 -13.3593 -13.3593 -13.3575 -13.3575 -13.3532 -13.3532 -4.3202 -4.3202 2.2723 2.2723 5.1542 5.1542 5.7144 5.7144 7.3272 7.3272 9.0071 9.0071 11.3522 11.3522 11.7259 11.7259 11.9030 11.9030 k = 0.1800-0.1039 0.1470 ( 2397 PWs) bands (ev): -14.3930 -14.3930 -14.3925 -14.3925 -13.3595 -13.3595 -13.3574 -13.3574 -13.3530 -13.3530 -4.2837 -4.2837 2.1970 2.1970 5.1104 5.1104 5.6634 5.6634 7.2535 7.2535 9.0405 9.0405 11.3797 11.3797 11.6453 11.6453 11.9372 11.9372 k = 0.1900-0.1097 0.1551 ( 2397 PWs) bands (ev): -14.3930 -14.3930 -14.3924 -14.3924 -13.3596 -13.3596 -13.3574 -13.3574 -13.3528 -13.3528 -4.2455 -4.2455 2.1241 2.1241 5.0654 5.0654 5.6118 5.6118 7.1382 7.1382 9.1212 9.1212 11.4101 11.4101 11.5663 11.5663 11.9742 11.9742 k = 0.2000-0.1155 0.1633 ( 2405 PWs) bands (ev): -14.3930 -14.3930 -14.3924 -14.3924 -13.3598 -13.3598 -13.3574 -13.3574 -13.3525 -13.3525 -4.2056 -4.2056 2.0538 2.0538 5.0196 5.0196 5.5600 5.5600 6.9924 6.9924 9.2382 9.2382 11.4433 11.4433 11.4892 11.4892 12.0138 12.0138 k = 0.2100-0.1212 0.1715 ( 2409 PWs) bands (ev): -14.3930 -14.3930 -14.3923 -14.3923 -13.3600 -13.3600 -13.3574 -13.3574 -13.3522 -13.3522 -4.1643 -4.1643 1.9865 1.9865 4.9732 4.9732 5.5082 5.5082 6.8261 6.8261 9.3817 9.3817 11.4141 11.4141 11.4791 11.4791 12.0560 12.0560 k = 0.2200-0.1270 0.1796 ( 2409 PWs) bands (ev): -14.3930 -14.3930 -14.3922 -14.3922 -13.3602 -13.3602 -13.3573 -13.3573 -13.3520 -13.3520 -4.1215 -4.1215 1.9221 1.9221 4.9265 4.9265 5.4566 5.4566 6.6466 6.6466 9.5442 9.5442 11.3411 11.3411 11.5174 11.5174 12.1006 12.1006 k = 0.2300-0.1328 0.1878 ( 2417 PWs) bands (ev): -14.3930 -14.3930 -14.3922 -14.3922 -13.3604 -13.3604 -13.3573 -13.3573 -13.3517 -13.3517 -4.0774 -4.0774 1.8609 1.8609 4.8797 4.8797 5.4053 5.4053 6.4590 6.4590 9.7206 9.7206 11.2702 11.2702 11.5579 11.5579 12.1475 12.1475 k = 0.2400-0.1386 0.1960 ( 2413 PWs) bands (ev): -14.3930 -14.3930 -14.3921 -14.3921 -13.3606 -13.3606 -13.3573 -13.3573 -13.3514 -13.3514 -4.0320 -4.0320 1.8031 1.8031 4.8329 4.8329 5.3546 5.3546 6.2669 6.2669 9.9073 9.9073 11.2016 11.2016 11.6005 11.6005 12.1964 12.1964 k = 0.2500-0.1443 0.2041 ( 2413 PWs) bands (ev): -14.3930 -14.3930 -14.3920 -14.3920 -13.3608 -13.3608 -13.3573 -13.3573 -13.3511 -13.3511 -3.9856 -3.9856 1.7487 1.7487 4.7863 4.7863 5.3047 5.3047 6.0727 6.0727 10.1021 10.1021 11.1353 11.1353 11.6450 11.6450 12.2473 12.2473 k = 0.2600-0.1501 0.2123 ( 2413 PWs) bands (ev): -14.3930 -14.3930 -14.3919 -14.3919 -13.3610 -13.3610 -13.3573 -13.3573 -13.3508 -13.3508 -3.9383 -3.9383 1.6979 1.6979 4.7399 4.7399 5.2556 5.2556 5.8780 5.8780 10.3030 10.3030 11.0714 11.0714 11.6912 11.6912 12.2998 12.2998 k = 0.2700-0.1559 0.2205 ( 2417 PWs) bands (ev): -14.3930 -14.3930 -14.3919 -14.3919 -13.3612 -13.3612 -13.3572 -13.3572 -13.3506 -13.3506 -3.8901 -3.8901 1.6509 1.6509 4.6939 4.6939 5.2076 5.2076 5.6842 5.6842 10.5089 10.5089 11.0098 11.0098 11.7389 11.7389 12.3539 12.3539 k = 0.2800-0.1617 0.2286 ( 2413 PWs) bands (ev): -14.3931 -14.3931 -14.3918 -14.3918 -13.3614 -13.3614 -13.3572 -13.3572 -13.3503 -13.3503 -3.8414 -3.8414 1.6077 1.6077 4.6481 4.6481 5.1607 5.1607 5.4925 5.4925 10.7186 10.7186 10.9507 10.9507 11.7878 11.7878 12.4093 12.4093 k = 0.2900-0.1674 0.2368 ( 2397 PWs) bands (ev): -14.3931 -14.3931 -14.3917 -14.3917 -13.3616 -13.3616 -13.3572 -13.3572 -13.3500 -13.3500 -3.7922 -3.7922 1.5684 1.5684 4.6021 4.6021 5.1152 5.1152 5.3039 5.3039 10.8941 10.8941 10.9313 10.9313 11.8379 11.8379 12.4658 12.4658 k = 0.3000-0.1732 0.2449 ( 2397 PWs) bands (ev): -14.3931 -14.3931 -14.3917 -14.3917 -13.3618 -13.3618 -13.3572 -13.3572 -13.3497 -13.3497 -3.7427 -3.7427 1.5333 1.5333 4.5555 4.5555 5.0711 5.0711 5.1198 5.1198 10.8400 10.8400 11.1461 11.1461 11.8888 11.8888 12.5231 12.5231 k = 0.3100-0.1790 0.2531 ( 2397 PWs) bands (ev): -14.3931 -14.3931 -14.3916 -14.3916 -13.3620 -13.3620 -13.3572 -13.3572 -13.3494 -13.3494 -3.6932 -3.6932 1.5024 1.5024 4.5063 4.5063 4.9425 4.9425 5.0286 5.0286 10.7884 10.7884 11.3623 11.3623 11.9405 11.9405 12.5810 12.5810 k = 0.3200-0.1848 0.2613 ( 2397 PWs) bands (ev): -14.3931 -14.3931 -14.3915 -14.3915 -13.3622 -13.3622 -13.3572 -13.3572 -13.3491 -13.3491 -3.6438 -3.6438 1.4758 1.4758 4.4506 4.4506 4.7767 4.7767 4.9876 4.9876 10.7394 10.7394 11.5787 11.5787 11.9930 11.9930 12.6392 12.6392 k = 0.3300-0.1905 0.2694 ( 2397 PWs) bands (ev): -14.3931 -14.3931 -14.3915 -14.3915 -13.3624 -13.3624 -13.3572 -13.3572 -13.3489 -13.3489 -3.5949 -3.5949 1.4536 1.4536 4.3780 4.3780 4.6332 4.6332 4.9485 4.9485 10.6929 10.6929 11.7938 11.7938 12.0471 12.0471 12.6974 12.6974 k = 0.3400-0.1963 0.2776 ( 2397 PWs) bands (ev): -14.3932 -14.3932 -14.3914 -14.3914 -13.3626 -13.3626 -13.3572 -13.3572 -13.3486 -13.3486 -3.5466 -3.5466 1.4360 1.4360 4.2735 4.2735 4.5274 4.5274 4.9111 4.9111 10.6490 10.6490 11.9991 11.9991 12.1100 12.1100 12.7553 12.7553 k = 0.3500-0.2021 0.2858 ( 2397 PWs) bands (ev): -14.3932 -14.3932 -14.3914 -14.3914 -13.3628 -13.3628 -13.3571 -13.3571 -13.3484 -13.3484 -3.4992 -3.4992 1.4230 1.4230 4.1384 4.1384 4.4582 4.4582 4.8757 4.8757 10.6078 10.6078 12.1251 12.1251 12.2502 12.2502 12.8126 12.8126 k = 0.3600-0.2078 0.2939 ( 2397 PWs) bands (ev): -14.3932 -14.3932 -14.3913 -14.3913 -13.3630 -13.3630 -13.3571 -13.3571 -13.3481 -13.3481 -3.4530 -3.4530 1.4147 1.4147 3.9898 3.9898 4.4093 4.4093 4.8422 4.8422 10.5691 10.5691 12.1839 12.1839 12.4545 12.4545 12.8690 12.8690 k = 0.3700-0.2136 0.3021 ( 2397 PWs) bands (ev): -14.3932 -14.3932 -14.3912 -14.3912 -13.3631 -13.3631 -13.3571 -13.3571 -13.3479 -13.3479 -3.4082 -3.4082 1.4112 1.4112 3.8383 3.8383 4.3703 4.3703 4.8107 4.8107 10.5331 10.5331 12.2344 12.2344 12.6625 12.6625 12.9240 12.9240 k = 0.3800-0.2194 0.3103 ( 2393 PWs) bands (ev): -14.3932 -14.3932 -14.3912 -14.3912 -13.3633 -13.3633 -13.3571 -13.3571 -13.3477 -13.3477 -3.3652 -3.3652 1.4125 1.4125 3.6887 3.6887 4.3369 4.3369 4.7814 4.7814 10.4997 10.4997 12.2820 12.2820 12.8675 12.8675 12.9773 12.9773 k = 0.3900-0.2252 0.3184 ( 2401 PWs) bands (ev): -14.3932 -14.3932 -14.3911 -14.3911 -13.3635 -13.3635 -13.3571 -13.3571 -13.3475 -13.3475 -3.3242 -3.3242 1.4184 1.4184 3.5430 3.5430 4.3075 4.3075 4.7542 4.7542 10.4689 10.4689 12.3270 12.3270 13.0285 13.0285 13.0675 13.0675 k = 0.4000-0.2309 0.3266 ( 2401 PWs) bands (ev): -14.3933 -14.3933 -14.3911 -14.3911 -13.3636 -13.3636 -13.3571 -13.3571 -13.3473 -13.3473 -3.2856 -3.2856 1.4291 1.4291 3.4025 3.4025 4.2814 4.2814 4.7292 4.7292 10.4408 10.4408 12.3696 12.3696 13.0771 13.0771 13.2608 13.2608 k = 0.4100-0.2367 0.3348 ( 2393 PWs) bands (ev): -14.3933 -14.3933 -14.3911 -14.3911 -13.3638 -13.3638 -13.3571 -13.3571 -13.3471 -13.3471 -3.2496 -3.2496 1.4442 1.4442 3.2683 3.2683 4.2580 4.2580 4.7065 4.7065 10.4154 10.4154 12.4093 12.4093 13.1228 13.1228 13.4456 13.4456 k = 0.4200-0.2425 0.3429 ( 2394 PWs) bands (ev): -14.3933 -14.3933 -14.3910 -14.3910 -13.3639 -13.3639 -13.3571 -13.3571 -13.3470 -13.3470 -3.2165 -3.2165 1.4634 1.4634 3.1412 3.1412 4.2373 4.2373 4.6861 4.6861 10.3926 10.3926 12.4460 12.4460 13.1651 13.1651 13.6201 13.6201 k = 0.4300-0.2483 0.3511 ( 2402 PWs) bands (ev): -14.3933 -14.3933 -14.3910 -14.3910 -13.3640 -13.3640 -13.3571 -13.3571 -13.3468 -13.3468 -3.1866 -3.1866 1.4863 1.4863 3.0222 3.0222 4.2190 4.2190 4.6680 4.6680 10.3725 10.3725 12.4792 12.4792 13.2036 13.2036 13.7823 13.7823 k = 0.4400-0.2540 0.3593 ( 2398 PWs) bands (ev): -14.3933 -14.3933 -14.3910 -14.3910 -13.3641 -13.3641 -13.3571 -13.3571 -13.3467 -13.3467 -3.1600 -3.1600 1.5120 1.5120 2.9124 2.9124 4.2033 4.2033 4.6522 4.6522 10.3550 10.3550 12.5087 12.5087 13.2380 13.2380 13.9300 13.9300 k = 0.4500-0.2598 0.3674 ( 2382 PWs) bands (ev): -14.3933 -14.3933 -14.3909 -14.3909 -13.3642 -13.3642 -13.3571 -13.3571 -13.3466 -13.3466 -3.1372 -3.1372 1.5396 1.5396 2.8132 2.8132 4.1900 4.1900 4.6388 4.6388 10.3403 10.3403 12.5343 12.5343 13.2678 13.2678 14.0608 14.0608 k = 0.4600-0.2656 0.3756 ( 2390 PWs) bands (ev): -14.3933 -14.3933 -14.3909 -14.3909 -13.3642 -13.3642 -13.3571 -13.3571 -13.3465 -13.3465 -3.1182 -3.1182 1.5674 1.5674 2.7263 2.7263 4.1791 4.1791 4.6279 4.6279 10.3282 10.3282 12.5555 12.5555 13.2927 13.2927 14.1722 14.1722 k = 0.4700-0.2714 0.3838 ( 2390 PWs) bands (ev): -14.3934 -14.3934 -14.3909 -14.3909 -13.3643 -13.3643 -13.3571 -13.3571 -13.3464 -13.3464 -3.1032 -3.1032 1.5933 1.5933 2.6542 2.6542 4.1707 4.1707 4.6193 4.6193 10.3188 10.3188 12.5723 12.5723 13.3123 13.3123 14.2619 14.2619 k = 0.4800-0.2771 0.3919 ( 2398 PWs) bands (ev): -14.3934 -14.3934 -14.3909 -14.3909 -13.3643 -13.3643 -13.3571 -13.3571 -13.3464 -13.3464 -3.0924 -3.0924 1.6149 1.6149 2.5995 2.5995 4.1646 4.1646 4.6132 4.6132 10.3121 10.3121 12.5845 12.5845 13.3266 13.3266 14.3277 14.3277 k = 0.4900-0.2829 0.4001 ( 2402 PWs) bands (ev): -14.3934 -14.3934 -14.3909 -14.3909 -13.3644 -13.3644 -13.3571 -13.3571 -13.3464 -13.3464 -3.0859 -3.0859 1.6294 1.6294 2.5652 2.5652 4.1610 4.1610 4.6095 4.6095 10.3081 10.3081 12.5918 12.5918 13.3352 13.3352 14.3680 14.3680 k = 0.5000-0.2887 0.4082 ( 2402 PWs) bands (ev): -14.3934 -14.3934 -14.3909 -14.3909 -13.3644 -13.3644 -13.3571 -13.3571 -13.3464 -13.3464 -3.0837 -3.0837 1.6345 1.6345 2.5534 2.5534 4.1598 4.1598 4.6083 4.6083 10.3067 10.3067 12.5943 12.5943 13.3381 13.3381 14.3815 14.3815 k = 0.5000-0.2887 0.4082 ( 2402 PWs) bands (ev): -14.3934 -14.3934 -14.3909 -14.3909 -13.3644 -13.3644 -13.3571 -13.3571 -13.3464 -13.3464 -3.0837 -3.0837 1.6345 1.6345 2.5534 2.5534 4.1598 4.1598 4.6083 4.6083 10.3067 10.3067 12.5943 12.5943 13.3381 13.3381 14.3815 14.3815 k = 0.5000-0.2771 0.4164 ( 2410 PWs) bands (ev): -14.3934 -14.3934 -14.3909 -14.3909 -13.3644 -13.3644 -13.3571 -13.3571 -13.3464 -13.3464 -3.0834 -3.0834 1.6294 1.6294 2.5547 2.5547 4.1631 4.1631 4.6114 4.6114 10.3120 10.3120 12.5869 12.5869 13.3292 13.3292 14.3786 14.3786 k = 0.5000-0.2656 0.4246 ( 2406 PWs) bands (ev): -14.3934 -14.3934 -14.3909 -14.3909 -13.3643 -13.3643 -13.3571 -13.3571 -13.3464 -13.3464 -3.0825 -3.0825 1.6141 1.6141 2.5587 2.5587 4.1721 4.1721 4.6216 4.6216 10.3277 10.3277 12.5635 12.5635 13.3045 13.3045 14.3698 14.3698 k = 0.5000-0.2540 0.4327 ( 2406 PWs) bands (ev): -14.3933 -14.3933 -14.3909 -14.3909 -13.3643 -13.3643 -13.3571 -13.3571 -13.3464 -13.3464 -3.0809 -3.0809 1.5894 1.5894 2.5653 2.5653 4.1837 4.1837 4.6412 4.6412 10.3538 10.3538 12.5211 12.5211 13.2696 13.2696 14.3552 14.3552 k = 0.5000-0.2425 0.4409 ( 2402 PWs) bands (ev): -14.3933 -14.3933 -14.3909 -14.3909 -13.3642 -13.3642 -13.3571 -13.3571 -13.3465 -13.3465 -3.0787 -3.0787 1.5565 1.5565 2.5744 2.5744 4.1937 4.1937 4.6738 4.6738 10.3900 10.3900 12.4555 12.4555 13.2322 13.2322 14.3350 14.3350 k = 0.5000-0.2309 0.4491 ( 2402 PWs) bands (ev): -14.3933 -14.3933 -14.3909 -14.3909 -13.3642 -13.3642 -13.3571 -13.3571 -13.3465 -13.3465 -3.0759 -3.0759 1.5164 1.5164 2.5861 2.5861 4.1977 4.1977 4.7225 4.7225 10.4361 10.4361 12.3636 12.3636 13.2000 13.2000 14.3093 14.3093 k = 0.5000-0.2194 0.4572 ( 2402 PWs) bands (ev): -14.3933 -14.3933 -14.3909 -14.3909 -13.3641 -13.3641 -13.3571 -13.3571 -13.3466 -13.3466 -3.0726 -3.0726 1.4708 1.4708 2.6003 2.6003 4.1933 4.1933 4.7888 4.7888 10.4918 10.4918 12.2448 12.2448 13.1775 13.1775 14.2782 14.2782 k = 0.5000-0.2078 0.4654 ( 2400 PWs) bands (ev): -14.3933 -14.3933 -14.3909 -14.3909 -13.3640 -13.3640 -13.3571 -13.3571 -13.3467 -13.3467 -3.0688 -3.0688 1.4208 1.4208 2.6169 2.6169 4.1796 4.1796 4.8724 4.8724 10.5566 10.5566 12.1014 12.1014 13.1664 13.1664 14.2419 14.2419 k = 0.5000-0.1963 0.4736 ( 2394 PWs) bands (ev): -14.3932 -14.3932 -14.3910 -14.3910 -13.3639 -13.3639 -13.3570 -13.3570 -13.3468 -13.3468 -3.0646 -3.0646 1.3679 1.3679 2.6360 2.6360 4.1575 4.1575 4.9714 4.9714 10.6301 10.6301 11.9377 11.9377 13.1659 13.1659 14.2006 14.2006 k = 0.5000-0.1848 0.4817 ( 2394 PWs) bands (ev): -14.3932 -14.3932 -14.3910 -14.3910 -13.3638 -13.3638 -13.3570 -13.3570 -13.3469 -13.3469 -3.0599 -3.0599 1.3132 1.3132 2.6574 2.6574 4.1282 4.1282 5.0839 5.0839 10.7117 10.7117 11.7581 11.7581 13.1747 13.1747 14.1544 14.1544 k = 0.5000-0.1732 0.4899 ( 2384 PWs) bands (ev): -14.3932 -14.3932 -14.3910 -14.3910 -13.3637 -13.3637 -13.3570 -13.3570 -13.3471 -13.3471 -3.0550 -3.0550 1.2577 1.2577 2.6812 2.6812 4.0929 4.0929 5.2078 5.2078 10.8006 10.8006 11.5670 11.5670 13.1914 13.1914 14.1036 14.1036 k = 0.5000-0.1617 0.4981 ( 2388 PWs) bands (ev): -14.3931 -14.3931 -14.3910 -14.3910 -13.3636 -13.3636 -13.3570 -13.3570 -13.3472 -13.3472 -3.0498 -3.0498 1.2025 1.2025 2.7073 2.7073 4.0528 4.0528 5.3413 5.3413 10.8950 10.8950 11.3688 11.3688 13.2147 13.2147 14.0482 14.0482 k = 0.5000-0.1501 0.5062 ( 2392 PWs) bands (ev): -14.3931 -14.3931 -14.3911 -14.3911 -13.3635 -13.3635 -13.3570 -13.3570 -13.3473 -13.3473 -3.0444 -3.0444 1.1482 1.1482 2.7356 2.7356 4.0088 4.0088 5.4830 5.4830 10.9847 10.9847 11.1761 11.1761 13.2438 13.2438 13.9884 13.9884 k = 0.5000-0.1386 0.5144 ( 2394 PWs) bands (ev): -14.3931 -14.3931 -14.3911 -14.3911 -13.3633 -13.3633 -13.3569 -13.3569 -13.3475 -13.3475 -3.0390 -3.0390 1.0957 1.0957 2.7662 2.7662 3.9616 3.9616 5.6316 5.6316 10.9210 10.9210 11.1389 11.1389 13.2781 13.2781 13.9243 13.9243 k = 0.5000-0.1270 0.5226 ( 2394 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3632 -13.3632 -13.3569 -13.3569 -13.3476 -13.3476 -3.0335 -3.0335 1.0454 1.0454 2.7989 2.7989 3.9119 3.9119 5.7859 5.7859 10.7193 10.7193 11.2435 11.2435 13.3171 13.3171 13.8561 13.8561 k = 0.5000-0.1155 0.5307 ( 2394 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3631 -13.3631 -13.3569 -13.3569 -13.3477 -13.3477 -3.0282 -3.0282 0.9980 0.9980 2.8336 2.8336 3.8603 3.8603 5.9448 5.9448 10.5076 10.5076 11.3625 11.3625 13.3602 13.3602 13.7842 13.7842 k = 0.5000-0.1039 0.5389 ( 2398 PWs) bands (ev): -14.3930 -14.3930 -14.3912 -14.3912 -13.3630 -13.3630 -13.3568 -13.3568 -13.3479 -13.3479 -3.0230 -3.0230 0.9539 0.9539 2.8703 2.8703 3.8072 3.8072 6.1071 6.1071 10.2953 10.2953 11.4878 11.4878 13.4062 13.4062 13.7095 13.7095 k = 0.5000-0.0924 0.5471 ( 2398 PWs) bands (ev): -14.3929 -14.3929 -14.3912 -14.3912 -13.3629 -13.3629 -13.3568 -13.3568 -13.3480 -13.3480 -3.0180 -3.0180 0.9135 0.9135 2.9089 2.9089 3.7531 3.7531 6.2716 6.2716 10.0851 10.0851 11.6176 11.6176 13.4504 13.4504 13.6367 13.6367 k = 0.5000-0.0808 0.5552 ( 2390 PWs) bands (ev): -14.3929 -14.3929 -14.3912 -14.3912 -13.3628 -13.3628 -13.3568 -13.3568 -13.3481 -13.3481 -3.0134 -3.0134 0.8770 0.8770 2.9492 2.9492 3.6986 3.6986 6.4366 6.4366 9.8790 9.8790 11.7508 11.7508 13.4660 13.4660 13.5923 13.5923 k = 0.5000-0.0693 0.5634 ( 2392 PWs) bands (ev): -14.3928 -14.3928 -14.3912 -14.3912 -13.3627 -13.3627 -13.3567 -13.3567 -13.3483 -13.3483 -3.0093 -3.0093 0.8449 0.8449 2.9910 2.9910 3.6439 3.6439 6.6001 6.6001 9.6796 9.6796 11.8865 11.8865 13.4087 13.4087 13.6208 13.6208 k = 0.5000-0.0577 0.5715 ( 2396 PWs) bands (ev): -14.3928 -14.3928 -14.3913 -14.3913 -13.3626 -13.3626 -13.3567 -13.3567 -13.3484 -13.3484 -3.0056 -3.0056 0.8173 0.8173 3.0340 3.0340 3.5897 3.5897 6.7590 6.7590 9.4900 9.4900 12.0236 12.0236 13.3187 13.3187 13.6823 13.6823 k = 0.5000-0.0462 0.5797 ( 2388 PWs) bands (ev): -14.3928 -14.3928 -14.3913 -14.3913 -13.3625 -13.3625 -13.3567 -13.3567 -13.3484 -13.3484 -3.0025 -3.0025 0.7944 0.7944 3.0776 3.0776 3.5366 3.5366 6.9091 6.9091 9.3146 9.3146 12.1609 12.1609 13.2177 13.2177 13.7552 13.7552 k = 0.5000-0.0346 0.5879 ( 2380 PWs) bands (ev): -14.3928 -14.3928 -14.3913 -14.3913 -13.3625 -13.3625 -13.3567 -13.3567 -13.3485 -13.3485 -3.0000 -3.0000 0.7765 0.7765 3.1210 3.1210 3.4858 3.4858 7.0440 7.0440 9.1599 9.1599 12.2967 12.2967 13.1104 13.1104 13.8361 13.8361 k = 0.5000-0.0231 0.5960 ( 2380 PWs) bands (ev): -14.3928 -14.3928 -14.3913 -14.3913 -13.3624 -13.3624 -13.3567 -13.3567 -13.3486 -13.3486 -2.9982 -2.9982 0.7636 0.7636 3.1620 3.1620 3.4394 3.4394 7.1546 7.1546 9.0352 9.0352 12.4278 12.4278 13.0000 13.0000 13.9233 13.9233 k = 0.5000-0.0115 0.6042 ( 2388 PWs) bands (ev): -14.3927 -14.3927 -14.3913 -14.3913 -13.3624 -13.3624 -13.3566 -13.3566 -13.3486 -13.3486 -2.9971 -2.9971 0.7558 0.7558 3.1953 3.1953 3.4028 3.4028 7.2288 7.2288 8.9524 8.9524 12.5451 12.5451 12.8952 12.8952 14.0128 14.0128 k = 0.5000-0.0000 0.6124 ( 2400 PWs) bands (ev): -14.3927 -14.3927 -14.3913 -14.3913 -13.3624 -13.3624 -13.3566 -13.3566 -13.3486 -13.3486 -2.9968 -2.9968 0.7532 0.7532 3.2095 3.2095 3.3875 3.3875 7.2552 7.2552 8.9231 8.9231 12.6065 12.6065 12.8380 12.8380 14.0699 14.0699 k = 0.5000-0.0000 0.6124 ( 2400 PWs) bands (ev): -14.3927 -14.3927 -14.3913 -14.3913 -13.3624 -13.3624 -13.3566 -13.3566 -13.3486 -13.3486 -2.9968 -2.9968 0.7532 0.7532 3.2095 3.2095 3.3875 3.3875 7.2552 7.2552 8.9231 8.9231 12.6065 12.6065 12.8380 12.8380 14.0699 14.0699 k = 0.4931 0.0120 0.6124 ( 2392 PWs) bands (ev): -14.3927 -14.3927 -14.3913 -14.3913 -13.3624 -13.3624 -13.3566 -13.3566 -13.3486 -13.3486 -2.9973 -2.9973 0.7529 0.7529 3.2040 3.2040 3.3981 3.3981 7.2419 7.2419 8.9368 8.9368 12.5737 12.5737 12.8687 12.8687 14.0330 14.0330 k = 0.4861 0.0241 0.6124 ( 2380 PWs) bands (ev): -14.3928 -14.3928 -14.3913 -14.3913 -13.3624 -13.3624 -13.3566 -13.3566 -13.3486 -13.3486 -2.9989 -2.9989 0.7519 0.7519 3.1886 3.1886 3.4290 3.4290 7.2025 7.2025 8.9773 8.9773 12.5032 12.5032 12.9339 12.9339 13.9570 13.9570 k = 0.4792 0.0361 0.6124 ( 2380 PWs) bands (ev): -14.3928 -14.3928 -14.3913 -14.3913 -13.3624 -13.3624 -13.3567 -13.3567 -13.3486 -13.3486 -3.0013 -3.0013 0.7502 0.7502 3.1672 3.1672 3.4758 3.4758 7.1394 7.1394 9.0422 9.0422 12.4214 12.4214 13.0077 13.0077 13.8653 13.8653 k = 0.4722 0.0481 0.6124 ( 2386 PWs) bands (ev): -14.3928 -14.3928 -14.3913 -14.3913 -13.3624 -13.3624 -13.3567 -13.3567 -13.3486 -13.3486 -3.0044 -3.0044 0.7478 0.7478 3.1434 3.1434 3.5348 3.5348 7.0564 7.0564 9.1278 9.1278 12.3375 12.3375 13.0816 13.0816 13.7628 13.7628 k = 0.4653 0.0601 0.6124 ( 2394 PWs) bands (ev): -14.3928 -14.3928 -14.3913 -14.3913 -13.3624 -13.3624 -13.3567 -13.3567 -13.3485 -13.3485 -3.0080 -3.0080 0.7447 0.7447 3.1191 3.1191 3.6037 3.6037 6.9577 6.9577 9.2301 9.2301 12.2546 12.2546 13.1523 13.1523 13.6516 13.6516 k = 0.4583 0.0722 0.6124 ( 2393 PWs) bands (ev): -14.3928 -14.3928 -14.3913 -14.3913 -13.3625 -13.3625 -13.3567 -13.3567 -13.3485 -13.3485 -3.0119 -3.0119 0.7411 0.7411 3.0955 3.0955 3.6811 3.6811 6.8467 6.8467 9.3455 9.3455 12.1742 12.1742 13.2178 13.2178 13.5334 13.5334 k = 0.4514 0.0842 0.6124 ( 2391 PWs) bands (ev): -14.3928 -14.3928 -14.3912 -14.3912 -13.3625 -13.3625 -13.3567 -13.3567 -13.3485 -13.3485 -3.0161 -3.0161 0.7371 0.7371 3.0730 3.0730 3.7661 3.7661 6.7265 6.7265 9.4712 9.4712 12.0970 12.0970 13.2733 13.2733 13.4137 13.4137 k = 0.4444 0.0962 0.6124 ( 2381 PWs) bands (ev): -14.3929 -14.3929 -14.3912 -14.3912 -13.3625 -13.3625 -13.3568 -13.3568 -13.3484 -13.3484 -3.0203 -3.0203 0.7328 0.7328 3.0520 3.0520 3.8577 3.8577 6.5996 6.5996 9.6047 9.6047 12.0230 12.0230 13.2551 13.2551 13.3573 13.3573 k = 0.4375 0.1083 0.6124 ( 2375 PWs) bands (ev): -14.3929 -14.3929 -14.3912 -14.3912 -13.3625 -13.3625 -13.3568 -13.3568 -13.3484 -13.3484 -3.0246 -3.0246 0.7283 0.7283 3.0326 3.0326 3.9553 3.9553 6.4680 6.4680 9.7442 9.7442 11.9519 11.9519 13.1327 13.1327 13.3966 13.3966 k = 0.4306 0.1203 0.6124 ( 2379 PWs) bands (ev): -14.3929 -14.3929 -14.3912 -14.3912 -13.3625 -13.3625 -13.3568 -13.3568 -13.3484 -13.3484 -3.0286 -3.0286 0.7239 0.7239 3.0151 3.0151 4.0581 4.0581 6.3332 6.3332 9.8879 9.8879 11.8832 11.8832 13.0009 13.0009 13.4390 13.4390 k = 0.4236 0.1323 0.6124 ( 2379 PWs) bands (ev): -14.3929 -14.3929 -14.3912 -14.3912 -13.3625 -13.3625 -13.3568 -13.3568 -13.3483 -13.3483 -3.0324 -3.0324 0.7196 0.7196 2.9995 2.9995 4.1651 4.1651 6.1969 6.1969 10.0345 10.0345 11.8156 11.8156 12.8701 12.8701 13.4768 13.4768 k = 0.4167 0.1443 0.6124 ( 2378 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3626 -13.3626 -13.3568 -13.3568 -13.3483 -13.3483 -3.0359 -3.0359 0.7156 0.7156 2.9859 2.9859 4.2754 4.2754 6.0605 6.0605 10.1823 10.1823 11.7477 11.7477 12.7444 12.7444 13.5094 13.5094 k = 0.4097 0.1564 0.6124 ( 2378 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3626 -13.3626 -13.3569 -13.3569 -13.3483 -13.3483 -3.0390 -3.0390 0.7120 0.7120 2.9743 2.9743 4.3875 4.3875 5.9259 5.9259 10.3296 10.3296 11.6775 11.6775 12.6279 12.6279 13.5367 13.5367 k = 0.4028 0.1684 0.6124 ( 2376 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3626 -13.3626 -13.3569 -13.3569 -13.3482 -13.3482 -3.0416 -3.0416 0.7089 0.7089 2.9647 2.9647 4.4993 4.4993 5.7955 5.7955 10.4741 10.4741 11.6033 11.6033 12.5250 12.5250 13.5587 13.5587 k = 0.3958 0.1804 0.6124 ( 2376 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3626 -13.3626 -13.3569 -13.3569 -13.3482 -13.3482 -3.0437 -3.0437 0.7064 0.7064 2.9573 2.9573 4.6069 4.6069 5.6732 5.6732 10.6121 10.6121 11.5245 11.5245 12.4402 12.4402 13.5757 13.5757 k = 0.3889 0.1925 0.6124 ( 2383 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3626 -13.3626 -13.3569 -13.3569 -13.3482 -13.3482 -3.0452 -3.0452 0.7046 0.7046 2.9520 2.9520 4.7035 4.7035 5.5660 5.5660 10.7368 10.7368 11.4444 11.4444 12.3772 12.3772 13.5877 13.5877 k = 0.3819 0.2045 0.6124 ( 2382 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3626 -13.3626 -13.3569 -13.3569 -13.3482 -13.3482 -3.0461 -3.0461 0.7035 0.7035 2.9487 2.9487 4.7760 4.7760 5.4872 5.4872 10.8334 10.8334 11.3753 11.3753 12.3387 12.3387 13.5949 13.5949 k = 0.3750 0.2165 0.6124 ( 2382 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3626 -13.3626 -13.3569 -13.3569 -13.3482 -13.3482 -3.0464 -3.0464 0.7031 0.7031 2.9477 2.9477 4.8041 4.8041 5.4570 5.4570 10.8728 10.8728 11.3452 11.3452 12.3257 12.3257 13.5973 13.5973 k = 0.3750 0.2165 0.6124 ( 2382 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3626 -13.3626 -13.3569 -13.3569 -13.3482 -13.3482 -3.0464 -3.0464 0.7031 0.7031 2.9477 2.9477 4.8041 4.8041 5.4570 5.4570 10.8728 10.8728 11.3452 11.3452 12.3257 12.3257 13.5973 13.5973 k = 0.3679 0.2124 0.6008 ( 2382 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3625 -13.3625 -13.3569 -13.3569 -13.3483 -13.3483 -3.0503 -3.0503 0.6463 0.6463 2.9922 2.9922 4.8627 4.8627 5.5387 5.5387 10.7541 10.7541 11.2575 11.2575 12.4445 12.4445 13.5215 13.5215 k = 0.3608 0.2083 0.5893 ( 2386 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3623 -13.3623 -13.3569 -13.3569 -13.3485 -13.3485 -3.0562 -3.0562 0.5937 0.5937 3.0388 3.0388 4.9235 4.9235 5.6222 5.6222 10.6301 10.6301 11.1556 11.1556 12.5898 12.5898 13.4452 13.4452 k = 0.3538 0.2043 0.5777 ( 2386 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3622 -13.3622 -13.3569 -13.3569 -13.3486 -13.3486 -3.0643 -3.0643 0.5459 0.5459 3.0876 3.0876 4.9863 4.9863 5.7073 5.7073 10.5037 10.5037 11.0450 11.0450 12.7524 12.7524 13.3700 13.3700 k = 0.3467 0.2002 0.5662 ( 2382 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3621 -13.3621 -13.3568 -13.3568 -13.3488 -13.3488 -3.0748 -3.0748 0.5033 0.5033 3.1385 3.1385 5.0513 5.0513 5.7940 5.7940 10.3767 10.3767 10.9291 10.9291 12.9228 12.9228 13.3009 13.3009 k = 0.3396 0.1961 0.5546 ( 2381 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3619 -13.3619 -13.3568 -13.3568 -13.3489 -13.3489 -3.0879 -3.0879 0.4664 0.4664 3.1914 3.1914 5.1182 5.1182 5.8822 5.8822 10.2501 10.2501 10.8101 10.8101 13.0661 13.0661 13.2699 13.2699 k = 0.3325 0.1920 0.5430 ( 2381 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3618 -13.3618 -13.3568 -13.3568 -13.3491 -13.3491 -3.1038 -3.1038 0.4354 0.4354 3.2463 3.2463 5.1870 5.1870 5.9719 5.9719 10.1246 10.1246 10.6896 10.6896 13.0736 13.0736 13.3840 13.3840 k = 0.3255 0.1879 0.5315 ( 2381 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3617 -13.3617 -13.3568 -13.3568 -13.3492 -13.3492 -3.1225 -3.1225 0.4106 0.4106 3.3031 3.3031 5.2576 5.2576 6.0630 6.0630 10.0008 10.0008 10.5683 10.5683 13.0098 13.0098 13.5776 13.5776 k = 0.3184 0.1838 0.5199 ( 2381 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3616 -13.3616 -13.3568 -13.3568 -13.3493 -13.3493 -3.1442 -3.1442 0.3922 0.3922 3.3617 3.3617 5.3298 5.3298 6.1557 6.1557 9.8792 9.8792 10.4471 10.4471 12.9344 12.9344 13.7899 13.7899 k = 0.3113 0.1797 0.5084 ( 2389 PWs) bands (ev): -14.3931 -14.3931 -14.3911 -14.3911 -13.3615 -13.3615 -13.3568 -13.3568 -13.3495 -13.3495 -3.1688 -3.1688 0.3805 0.3805 3.4222 3.4222 5.4036 5.4036 6.2498 6.2498 9.7602 9.7602 10.3263 10.3263 12.8564 12.8564 14.0113 14.0113 k = 0.3042 0.1757 0.4968 ( 2385 PWs) bands (ev): -14.3931 -14.3931 -14.3911 -14.3911 -13.3614 -13.3614 -13.3567 -13.3567 -13.3496 -13.3496 -3.1964 -3.1964 0.3755 0.3755 3.4843 3.4843 5.4785 5.4785 6.3453 6.3453 9.6443 9.6443 10.2065 10.2065 12.7778 12.7778 14.2381 14.2381 k = 0.2972 0.1716 0.4853 ( 2383 PWs) bands (ev): -14.3931 -14.3931 -14.3911 -14.3911 -13.3614 -13.3614 -13.3567 -13.3567 -13.3497 -13.3497 -3.2269 -3.2269 0.3772 0.3772 3.5481 3.5481 5.5545 5.5545 6.4423 6.4423 9.5318 9.5318 10.0879 10.0879 12.6996 12.6996 14.4648 14.4648 k = 0.2901 0.1675 0.4737 ( 2373 PWs) bands (ev): -14.3931 -14.3931 -14.3911 -14.3911 -13.3613 -13.3613 -13.3567 -13.3567 -13.3498 -13.3498 -3.2600 -3.2600 0.3856 0.3856 3.6135 3.6135 5.6312 5.6312 6.5406 6.5406 9.4232 9.4232 9.9708 9.9708 12.6221 12.6221 14.6305 14.6305 k = 0.2830 0.1634 0.4622 ( 2373 PWs) bands (ev): -14.3932 -14.3932 -14.3911 -14.3911 -13.3612 -13.3612 -13.3567 -13.3567 -13.3499 -13.3499 -3.2959 -3.2959 0.4006 0.4006 3.6803 3.6803 5.7083 5.7083 6.6403 6.6403 9.3189 9.3189 9.8554 9.8554 12.5458 12.5458 14.5680 14.5680 k = 0.2759 0.1593 0.4506 ( 2389 PWs) bands (ev): -14.3932 -14.3932 -14.3911 -14.3911 -13.3612 -13.3612 -13.3567 -13.3567 -13.3500 -13.3500 -3.3341 -3.3341 0.4221 0.4221 3.7485 3.7485 5.7853 5.7853 6.7412 6.7412 9.2193 9.2193 9.7422 9.7422 12.4709 12.4709 14.4650 14.4650 k = 0.2689 0.1552 0.4391 ( 2389 PWs) bands (ev): -14.3932 -14.3932 -14.3911 -14.3911 -13.3611 -13.3611 -13.3567 -13.3567 -13.3502 -13.3502 -3.3745 -3.3745 0.4500 0.4500 3.8179 3.8179 5.8618 5.8618 6.8432 6.8432 9.1249 9.1249 9.6313 9.6313 12.3977 12.3977 14.3602 14.3602 k = 0.2618 0.1511 0.4275 ( 2389 PWs) bands (ev): -14.3932 -14.3932 -14.3911 -14.3911 -13.3610 -13.3610 -13.3567 -13.3567 -13.3503 -13.3503 -3.4169 -3.4169 0.4840 0.4840 3.8885 3.8885 5.9371 5.9371 6.9461 6.9461 9.0361 9.0361 9.5233 9.5233 12.3263 12.3263 14.2569 14.2569 k = 0.2547 0.1471 0.4160 ( 2391 PWs) bands (ev): -14.3932 -14.3932 -14.3911 -14.3911 -13.3610 -13.3610 -13.3567 -13.3567 -13.3504 -13.3504 -3.4610 -3.4610 0.5239 0.5239 3.9601 3.9601 6.0107 6.0107 7.0498 7.0498 8.9534 8.9534 9.4187 9.4187 12.2570 12.2570 14.1558 14.1558 k = 0.2476 0.1430 0.4044 ( 2391 PWs) bands (ev): -14.3933 -14.3933 -14.3911 -14.3911 -13.3609 -13.3609 -13.3567 -13.3567 -13.3505 -13.3505 -3.5065 -3.5065 0.5695 0.5695 4.0326 4.0326 6.0818 6.0818 7.1537 7.1537 8.8774 8.8774 9.3182 9.3182 12.1899 12.1899 14.0573 14.0573 k = 0.2406 0.1389 0.3928 ( 2391 PWs) bands (ev): -14.3933 -14.3933 -14.3912 -14.3912 -13.3608 -13.3608 -13.3567 -13.3567 -13.3506 -13.3506 -3.5532 -3.5532 0.6206 0.6206 4.1058 4.1058 6.1495 6.1495 7.2576 7.2576 8.8082 8.8082 9.2229 9.2229 12.1252 12.1252 13.9614 13.9614 k = 0.2335 0.1348 0.3813 ( 2391 PWs) bands (ev): -14.3933 -14.3933 -14.3912 -14.3912 -13.3608 -13.3608 -13.3567 -13.3567 -13.3508 -13.3508 -3.6009 -3.6009 0.6768 0.6768 4.1797 4.1797 6.2129 6.2129 7.3605 7.3605 8.7461 8.7461 9.1344 9.1344 12.0631 12.0631 13.8684 13.8684 k = 0.2264 0.1307 0.3697 ( 2399 PWs) bands (ev): -14.3933 -14.3933 -14.3912 -14.3912 -13.3607 -13.3607 -13.3567 -13.3567 -13.3509 -13.3509 -3.6492 -3.6492 0.7380 0.7380 4.2540 4.2540 6.2710 6.2710 7.4613 7.4613 8.6909 8.6909 9.0550 9.0550 12.0036 12.0036 13.7783 13.7783 k = 0.2193 0.1266 0.3582 ( 2399 PWs) bands (ev): -14.3933 -14.3933 -14.3913 -14.3913 -13.3606 -13.3606 -13.3567 -13.3567 -13.3510 -13.3510 -3.6980 -3.6980 0.8038 0.8038 4.3286 4.3286 6.3229 6.3229 7.5584 7.5584 8.6421 8.6421 8.9878 8.9878 11.9470 11.9470 13.6912 13.6912 k = 0.2123 0.1226 0.3466 ( 2399 PWs) bands (ev): -14.3933 -14.3933 -14.3913 -14.3913 -13.3606 -13.3606 -13.3568 -13.3568 -13.3512 -13.3512 -3.7470 -3.7470 0.8740 0.8740 4.4033 4.4033 6.3675 6.3675 7.6489 7.6489 8.5996 8.5996 8.9367 8.9367 11.8934 11.8934 13.6072 13.6072 k = 0.2052 0.1185 0.3351 ( 2401 PWs) bands (ev): -14.3933 -14.3933 -14.3914 -14.3914 -13.3605 -13.3605 -13.3568 -13.3568 -13.3513 -13.3513 -3.7960 -3.7960 0.9485 0.9485 4.4779 4.4779 6.4042 6.4042 7.7285 7.7285 8.5648 8.5648 8.9052 8.9052 11.8428 11.8428 13.5264 13.5264 k = 0.1981 0.1144 0.3235 ( 2401 PWs) bands (ev): -14.3933 -14.3933 -14.3914 -14.3914 -13.3604 -13.3604 -13.3568 -13.3568 -13.3515 -13.3515 -3.8448 -3.8448 1.0268 1.0268 4.5522 4.5522 6.4325 6.4325 7.7909 7.7909 8.5421 8.5421 8.8957 8.8957 11.7955 11.7955 13.4488 13.4488 k = 0.1910 0.1103 0.3120 ( 2397 PWs) bands (ev): -14.3933 -14.3933 -14.3915 -14.3915 -13.3603 -13.3603 -13.3568 -13.3568 -13.3517 -13.3517 -3.8931 -3.8931 1.1087 1.1087 4.6260 4.6260 6.4522 6.4522 7.8284 7.8284 8.5391 8.5391 8.9083 8.9083 11.7515 11.7515 13.3746 13.3746 k = 0.1840 0.1062 0.3004 ( 2395 PWs) bands (ev): -14.3933 -14.3933 -14.3916 -14.3916 -13.3602 -13.3602 -13.3569 -13.3569 -13.3518 -13.3518 -3.9408 -3.9408 1.1941 1.1941 4.6990 4.6990 6.4635 6.4635 7.8355 7.8355 8.5622 8.5622 8.9420 8.9420 11.7108 11.7108 13.3039 13.3039 k = 0.1769 0.1021 0.2889 ( 2395 PWs) bands (ev): -14.3933 -14.3933 -14.3916 -14.3916 -13.3601 -13.3601 -13.3569 -13.3569 -13.3520 -13.3520 -3.9878 -3.9878 1.2826 1.2826 4.7711 4.7711 6.4669 6.4669 7.8131 7.8131 8.6117 8.6117 8.9948 8.9948 11.6737 11.6737 13.2368 13.2368 k = 0.1698 0.0980 0.2773 ( 2391 PWs) bands (ev): -14.3933 -14.3933 -14.3917 -14.3917 -13.3600 -13.3600 -13.3569 -13.3569 -13.3522 -13.3522 -4.0339 -4.0339 1.3741 1.3741 4.8418 4.8418 6.4632 6.4632 7.7674 7.7674 8.6824 8.6824 9.0647 9.0647 11.6400 11.6400 13.1733 13.1733 k = 0.1627 0.0940 0.2657 ( 2403 PWs) bands (ev): -14.3933 -14.3933 -14.3918 -14.3918 -13.3599 -13.3599 -13.3570 -13.3570 -13.3524 -13.3524 -4.0790 -4.0790 1.4682 1.4682 4.9109 4.9109 6.4534 6.4534 7.7060 7.7060 8.7682 8.7682 9.1492 9.1492 11.6100 11.6100 13.1137 13.1137 k = 0.1557 0.0899 0.2542 ( 2403 PWs) bands (ev): -14.3933 -14.3933 -14.3919 -14.3919 -13.3598 -13.3598 -13.3570 -13.3570 -13.3526 -13.3526 -4.1228 -4.1228 1.5647 1.5647 4.9781 4.9781 6.4387 6.4387 7.6343 7.6343 8.8643 8.8643 9.2462 9.2462 11.5835 11.5835 13.0581 13.0581 k = 0.1486 0.0858 0.2426 ( 2407 PWs) bands (ev): -14.3933 -14.3933 -14.3919 -14.3919 -13.3597 -13.3597 -13.3571 -13.3571 -13.3527 -13.3527 -4.1654 -4.1654 1.6633 1.6633 5.0431 5.0431 6.4202 6.4202 7.5561 7.5561 8.9678 8.9678 9.3537 9.3537 11.5607 11.5607 13.0065 13.0065 k = 0.1415 0.0817 0.2311 ( 2411 PWs) bands (ev): -14.3933 -14.3933 -14.3920 -14.3920 -13.3596 -13.3596 -13.3571 -13.3571 -13.3529 -13.3529 -4.2065 -4.2065 1.7638 1.7638 5.1054 5.1054 6.3989 6.3989 7.4739 7.4739 9.0769 9.0769 9.4696 9.4696 11.5415 11.5415 12.9593 12.9593 k = 0.1344 0.0776 0.2195 ( 2399 PWs) bands (ev): -14.3933 -14.3933 -14.3921 -14.3921 -13.3595 -13.3595 -13.3572 -13.3572 -13.3531 -13.3531 -4.2461 -4.2461 1.8659 1.8659 5.1646 5.1646 6.3758 6.3758 7.3891 7.3891 9.1903 9.1903 9.5925 9.5925 11.5259 11.5259 12.9165 12.9165 k = 0.1274 0.0735 0.2080 ( 2401 PWs) bands (ev): -14.3933 -14.3933 -14.3922 -14.3922 -13.3594 -13.3594 -13.3572 -13.3572 -13.3533 -13.3533 -4.2842 -4.2842 1.9693 1.9693 5.2204 5.2204 6.3521 6.3521 7.3030 7.3030 9.3073 9.3073 9.7208 9.7208 11.5137 11.5137 12.8783 12.8783 k = 0.1203 0.0694 0.1964 ( 2401 PWs) bands (ev): -14.3933 -14.3933 -14.3923 -14.3923 -13.3592 -13.3592 -13.3573 -13.3573 -13.3535 -13.3535 -4.3206 -4.3206 2.0736 2.0736 5.2721 5.2721 6.3285 6.3285 7.2161 7.2161 9.4269 9.4269 9.8535 9.8535 11.5051 11.5051 12.8449 12.8449 k = 0.1132 0.0654 0.1849 ( 2397 PWs) bands (ev): -14.3933 -14.3933 -14.3924 -14.3924 -13.3591 -13.3591 -13.3573 -13.3573 -13.3536 -13.3536 -4.3552 -4.3552 2.1785 2.1785 5.3194 5.3194 6.3058 6.3058 7.1293 7.1293 9.5485 9.5485 9.9896 9.9896 11.4998 11.4998 12.8164 12.8164 k = 0.1061 0.0613 0.1733 ( 2397 PWs) bands (ev): -14.3933 -14.3933 -14.3924 -14.3924 -13.3590 -13.3590 -13.3574 -13.3574 -13.3538 -13.3538 -4.3880 -4.3880 2.2836 2.2836 5.3616 5.3616 6.2848 6.2848 7.0431 7.0431 9.6712 9.6712 10.1282 10.1282 11.4977 11.4977 12.7931 12.7931 k = 0.0991 0.0572 0.1618 ( 2409 PWs) bands (ev): -14.3932 -14.3932 -14.3925 -14.3925 -13.3589 -13.3589 -13.3574 -13.3574 -13.3540 -13.3540 -4.4190 -4.4190 2.3884 2.3884 5.3983 5.3983 6.2661 6.2661 6.9579 6.9579 9.7941 9.7941 10.2685 10.2685 11.4988 11.4988 12.7750 12.7750 k = 0.0920 0.0531 0.1502 ( 2403 PWs) bands (ev): -14.3932 -14.3932 -14.3926 -14.3926 -13.3588 -13.3588 -13.3575 -13.3575 -13.3541 -13.3541 -4.4480 -4.4480 2.4924 2.4924 5.4288 5.4288 6.2504 6.2504 6.8745 6.8745 9.9163 9.9163 10.4096 10.4096 11.5030 11.5030 12.7622 12.7622 k = 0.0849 0.0490 0.1387 ( 2389 PWs) bands (ev): -14.3932 -14.3932 -14.3927 -14.3927 -13.3587 -13.3587 -13.3575 -13.3575 -13.3543 -13.3543 -4.4751 -4.4751 2.5952 2.5952 5.4530 5.4530 6.2378 6.2378 6.7933 6.7933 10.0368 10.0368 10.5509 10.5509 11.5101 11.5101 12.7546 12.7546 k = 0.0778 0.0449 0.1271 ( 2393 PWs) bands (ev): -14.3932 -14.3932 -14.3927 -14.3927 -13.3586 -13.3586 -13.3576 -13.3576 -13.3544 -13.3544 -4.5001 -4.5001 2.6960 2.6960 5.4703 5.4703 6.2288 6.2288 6.7151 6.7151 10.1543 10.1543 10.6913 10.6913 11.5203 11.5203 12.7523 12.7523 k = 0.0708 0.0409 0.1155 ( 2387 PWs) bands (ev): -14.3932 -14.3932 -14.3928 -14.3928 -13.3585 -13.3585 -13.3577 -13.3577 -13.3545 -13.3545 -4.5231 -4.5231 2.7941 2.7941 5.4810 5.4810 6.2232 6.2232 6.6405 6.6405 10.2676 10.2676 10.8299 10.8299 11.5334 11.5334 12.7548 12.7548 k = 0.0637 0.0368 0.1040 ( 2393 PWs) bands (ev): -14.3932 -14.3932 -14.3929 -14.3929 -13.3584 -13.3584 -13.3577 -13.3577 -13.3546 -13.3546 -4.5440 -4.5440 2.8886 2.8886 5.4852 5.4852 6.2207 6.2207 6.5704 6.5704 10.3750 10.3750 10.9654 10.9654 11.5494 11.5494 12.7620 12.7620 k = 0.0566 0.0327 0.0924 ( 2393 PWs) bands (ev): -14.3932 -14.3932 -14.3929 -14.3929 -13.3583 -13.3583 -13.3578 -13.3578 -13.3547 -13.3547 -4.5627 -4.5627 2.9787 2.9787 5.4835 5.4835 6.2210 6.2210 6.5055 6.5055 10.4752 10.4752 11.0966 11.0966 11.5684 11.5684 12.7731 12.7731 k = 0.0495 0.0286 0.0809 ( 2405 PWs) bands (ev): -14.3932 -14.3932 -14.3930 -14.3930 -13.3582 -13.3582 -13.3578 -13.3578 -13.3548 -13.3548 -4.5794 -4.5794 3.0632 3.0632 5.4768 5.4768 6.2233 6.2233 6.4466 6.4466 10.5664 10.5664 11.2216 11.2216 11.5901 11.5901 12.7873 12.7873 k = 0.0425 0.0245 0.0693 ( 2409 PWs) bands (ev): -14.3931 -14.3931 -14.3930 -14.3930 -13.3582 -13.3582 -13.3579 -13.3579 -13.3549 -13.3549 -4.5938 -4.5938 3.1408 3.1408 5.4662 5.4662 6.2271 6.2271 6.3944 6.3944 10.6471 10.6471 11.3386 11.3386 11.6140 11.6140 12.8035 12.8035 k = 0.0354 0.0204 0.0578 ( 2415 PWs) bands (ev): -14.3931 -14.3931 -14.3930 -14.3930 -13.3581 -13.3581 -13.3579 -13.3579 -13.3550 -13.3550 -4.6061 -4.6061 3.2102 3.2102 5.4531 5.4531 6.2315 6.2315 6.3495 6.3495 10.7163 10.7163 11.4452 11.4452 11.6393 11.6393 12.8205 12.8205 k = 0.0283 0.0163 0.0462 ( 2417 PWs) bands (ev): -14.3931 -14.3931 -14.3931 -14.3931 -13.3581 -13.3581 -13.3579 -13.3579 -13.3550 -13.3550 -4.6161 -4.6161 3.2698 3.2698 5.4391 5.4391 6.2360 6.2360 6.3124 6.3124 10.7730 10.7730 11.5386 11.5386 11.6644 11.6644 12.8364 12.8364 k = 0.0212 0.0123 0.0347 ( 2421 PWs) bands (ev): -14.3931 -14.3931 -14.3931 -14.3931 -13.3580 -13.3580 -13.3580 -13.3580 -13.3550 -13.3550 -4.6239 -4.6239 3.3183 3.3183 5.4258 5.4258 6.2401 6.2401 6.2834 6.2834 10.8169 10.8169 11.6159 11.6159 11.6874 11.6874 12.8496 12.8496 k = 0.0142 0.0082 0.0231 ( 2421 PWs) bands (ev): -14.3931 -14.3931 -14.3931 -14.3931 -13.3580 -13.3580 -13.3580 -13.3580 -13.3551 -13.3551 -4.6295 -4.6295 3.3541 3.3541 5.4149 5.4149 6.2433 6.2433 6.2626 6.2626 10.8479 10.8479 11.6741 11.6741 11.7061 11.7061 12.8585 12.8585 k = 0.0071 0.0041 0.0116 ( 2421 PWs) bands (ev): -14.3931 -14.3931 -14.3931 -14.3931 -13.3580 -13.3580 -13.3580 -13.3580 -13.3551 -13.3551 -4.6329 -4.6329 3.3761 3.3761 5.4078 5.4078 6.2453 6.2453 6.2501 6.2501 10.8664 10.8664 11.7103 11.7103 11.7183 11.7183 12.8628 12.8628 k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -14.3931 -14.3931 -14.3931 -14.3931 -13.3580 -13.3580 -13.3580 -13.3580 -13.3551 -13.3551 -4.6340 -4.6340 3.3836 3.3836 5.4053 5.4053 6.2460 6.2460 6.2460 6.2460 10.8725 10.8725 11.7226 11.7226 11.7226 11.7226 12.8640 12.8640 k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -14.3931 -14.3931 -14.3931 -14.3931 -13.3580 -13.3580 -13.3580 -13.3580 -13.3551 -13.3551 -4.6340 -4.6340 3.3836 3.3836 5.4053 5.4053 6.2460 6.2460 6.2460 6.2460 10.8725 10.8725 11.7226 11.7226 11.7226 11.7226 12.8640 12.8640 k = 0.0114 0.0066 0.0046 ( 2421 PWs) bands (ev): -14.3931 -14.3931 -14.3931 -14.3931 -13.3580 -13.3580 -13.3580 -13.3580 -13.3551 -13.3551 -4.6329 -4.6329 3.3764 3.3764 5.4077 5.4077 6.2461 6.2461 6.2492 6.2492 10.8666 10.8666 11.7144 11.7144 11.7146 11.7146 12.8639 12.8639 k = 0.0227 0.0131 0.0093 ( 2421 PWs) bands (ev): -14.3931 -14.3931 -14.3931 -14.3931 -13.3580 -13.3580 -13.3580 -13.3580 -13.3551 -13.3551 -4.6297 -4.6297 3.3550 3.3550 5.4148 5.4148 6.2465 6.2465 6.2588 6.2588 10.8491 10.8491 11.6904 11.6904 11.6912 11.6912 12.8634 12.8634 k = 0.0341 0.0197 0.0139 ( 2421 PWs) bands (ev): -14.3931 -14.3931 -14.3931 -14.3931 -13.3580 -13.3580 -13.3580 -13.3580 -13.3551 -13.3551 -4.6243 -4.6243 3.3201 3.3201 5.4259 5.4259 6.2472 6.2472 6.2748 6.2748 10.8203 10.8203 11.6514 11.6514 11.6531 11.6531 12.8614 12.8614 k = 0.0455 0.0262 0.0186 ( 2418 PWs) bands (ev): -14.3931 -14.3931 -14.3931 -14.3931 -13.3581 -13.3581 -13.3579 -13.3579 -13.3550 -13.3550 -4.6167 -4.6167 3.2727 3.2727 5.4403 5.4403 6.2482 6.2482 6.2969 6.2969 10.7810 10.7810 11.5989 11.5989 11.6018 11.6018 12.8575 12.8575 k = 0.0568 0.0328 0.0232 ( 2418 PWs) bands (ev): -14.3931 -14.3931 -14.3930 -14.3930 -13.3581 -13.3581 -13.3579 -13.3579 -13.3550 -13.3550 -4.6070 -4.6070 3.2139 3.2139 5.4571 5.4571 6.2494 6.2494 6.3250 6.3250 10.7322 10.7322 11.5346 11.5346 11.5390 11.5390 12.8523 12.8523 k = 0.0682 0.0394 0.0278 ( 2409 PWs) bands (ev): -14.3932 -14.3932 -14.3930 -14.3930 -13.3582 -13.3582 -13.3579 -13.3579 -13.3549 -13.3549 -4.5951 -4.5951 3.1450 3.1450 5.4752 5.4752 6.2510 6.2510 6.3588 6.3588 10.6747 10.6747 11.4604 11.4604 11.4664 11.4664 12.8465 12.8465 k = 0.0795 0.0459 0.0325 ( 2397 PWs) bands (ev): -14.3932 -14.3932 -14.3929 -14.3929 -13.3583 -13.3583 -13.3578 -13.3578 -13.3548 -13.3548 -4.5812 -4.5812 3.0673 3.0673 5.4940 5.4940 6.2529 6.2529 6.3977 6.3977 10.6097 10.6097 11.3779 11.3779 11.3857 11.3857 12.8412 12.8412 k = 0.0909 0.0525 0.0371 ( 2391 PWs) bands (ev): -14.3932 -14.3932 -14.3929 -14.3929 -13.3583 -13.3583 -13.3577 -13.3577 -13.3548 -13.3548 -4.5651 -4.5651 2.9819 2.9819 5.5127 5.5127 6.2552 6.2552 6.4412 6.4412 10.5382 10.5382 11.2887 11.2887 11.2983 11.2983 12.8371 12.8371 k = 0.1023 0.0590 0.0418 ( 2391 PWs) bands (ev): -14.3932 -14.3932 -14.3928 -14.3928 -13.3584 -13.3584 -13.3577 -13.3577 -13.3547 -13.3547 -4.5469 -4.5469 2.8900 2.8900 5.5311 5.5311 6.2579 6.2579 6.4887 6.4887 10.4612 10.4612 11.1943 11.1943 11.2058 11.2058 12.8353 12.8353 k = 0.1136 0.0656 0.0464 ( 2391 PWs) bands (ev): -14.3932 -14.3932 -14.3928 -14.3928 -13.3585 -13.3585 -13.3576 -13.3576 -13.3546 -13.3546 -4.5267 -4.5267 2.7927 2.7927 5.5489 5.5489 6.2609 6.2609 6.5395 6.5395 10.3797 10.3797 11.0958 11.0958 11.1093 11.1093 12.8365 12.8365 k = 0.1250 0.0722 0.0510 ( 2385 PWs) bands (ev): -14.3932 -14.3932 -14.3927 -14.3927 -13.3586 -13.3586 -13.3575 -13.3575 -13.3544 -13.3544 -4.5045 -4.5045 2.6907 2.6907 5.5658 5.5658 6.2644 6.2644 6.5928 6.5928 10.2946 10.2946 10.9943 10.9943 11.0098 11.0098 12.8415 12.8415 k = 0.1364 0.0787 0.0557 ( 2391 PWs) bands (ev): -14.3933 -14.3933 -14.3926 -14.3926 -13.3587 -13.3587 -13.3575 -13.3575 -13.3543 -13.3543 -4.4803 -4.4803 2.5849 2.5849 5.5821 5.5821 6.2684 6.2684 6.6479 6.6479 10.2066 10.2066 10.8907 10.8907 10.9081 10.9081 12.8509 12.8509 k = 0.1477 0.0853 0.0603 ( 2391 PWs) bands (ev): -14.3933 -14.3933 -14.3925 -14.3925 -13.3589 -13.3589 -13.3574 -13.3574 -13.3542 -13.3542 -4.4541 -4.4541 2.4760 2.4760 5.5976 5.5976 6.2728 6.2728 6.7043 6.7043 10.1166 10.1166 10.7858 10.7858 10.8050 10.8050 12.8653 12.8653 k = 0.1591 0.0919 0.0649 ( 2391 PWs) bands (ev): -14.3933 -14.3933 -14.3925 -14.3925 -13.3590 -13.3590 -13.3573 -13.3573 -13.3541 -13.3541 -4.4261 -4.4261 2.3646 2.3646 5.6126 5.6126 6.2777 6.2777 6.7613 6.7613 10.0250 10.0250 10.6801 10.6801 10.7011 10.7011 12.8853 12.8853 k = 0.1705 0.0984 0.0696 ( 2397 PWs) bands (ev): -14.3933 -14.3933 -14.3924 -14.3924 -13.3591 -13.3591 -13.3572 -13.3572 -13.3539 -13.3539 -4.3962 -4.3962 2.2512 2.2512 5.6270 5.6270 6.2832 6.2832 6.8185 6.8185 9.9325 9.9325 10.5742 10.5742 10.5970 10.5970 12.9111 12.9111 k = 0.1818 0.1050 0.0742 ( 2397 PWs) bands (ev): -14.3934 -14.3934 -14.3923 -14.3923 -13.3593 -13.3593 -13.3571 -13.3571 -13.3538 -13.3538 -4.3644 -4.3644 2.1364 2.1364 5.6412 5.6412 6.2893 6.2893 6.8753 6.8753 9.8395 9.8395 10.4685 10.4685 10.4929 10.4929 12.9432 12.9432 k = 0.1932 0.1115 0.0789 ( 2409 PWs) bands (ev): -14.3934 -14.3934 -14.3922 -14.3922 -13.3594 -13.3594 -13.3570 -13.3570 -13.3536 -13.3536 -4.3310 -4.3310 2.0205 2.0205 5.6551 5.6551 6.2959 6.2959 6.9315 6.9315 9.7466 9.7466 10.3636 10.3636 10.3894 10.3894 12.9817 12.9817 k = 0.2045 0.1181 0.0835 ( 2409 PWs) bands (ev): -14.3934 -14.3934 -14.3921 -14.3921 -13.3596 -13.3596 -13.3569 -13.3569 -13.3534 -13.3534 -4.2959 -4.2959 1.9040 1.9040 5.6688 5.6688 6.3032 6.3032 6.9867 6.9867 9.6540 9.6540 10.2596 10.2596 10.2866 10.2866 13.0269 13.0269 k = 0.2159 0.1247 0.0881 ( 2406 PWs) bands (ev): -14.3934 -14.3934 -14.3920 -14.3920 -13.3597 -13.3597 -13.3567 -13.3567 -13.3533 -13.3533 -4.2592 -4.2592 1.7872 1.7872 5.6825 5.6825 6.3111 6.3111 7.0408 7.0408 9.5621 9.5621 10.1570 10.1570 10.1849 10.1849 13.0790 13.0790 k = 0.2273 0.1312 0.0928 ( 2406 PWs) bands (ev): -14.3935 -14.3935 -14.3919 -14.3919 -13.3599 -13.3599 -13.3566 -13.3566 -13.3531 -13.3531 -4.2209 -4.2209 1.6705 1.6705 5.6962 5.6962 6.3195 6.3195 7.0936 7.0936 9.4712 9.4712 10.0560 10.0560 10.0845 10.0845 13.1379 13.1379 k = 0.2386 0.1378 0.0974 ( 2412 PWs) bands (ev): -14.3935 -14.3935 -14.3918 -14.3918 -13.3601 -13.3601 -13.3565 -13.3565 -13.3529 -13.3529 -4.1813 -4.1813 1.5543 1.5543 5.7100 5.7100 6.3286 6.3286 7.1450 7.1450 9.3816 9.3816 9.9567 9.9567 9.9855 9.9855 13.2038 13.2038 k = 0.2500 0.1443 0.1021 ( 2406 PWs) bands (ev): -14.3935 -14.3935 -14.3917 -14.3917 -13.3602 -13.3602 -13.3564 -13.3564 -13.3528 -13.3528 -4.1404 -4.1404 1.4388 1.4388 5.7240 5.7240 6.3383 6.3383 7.1949 7.1949 9.2937 9.2937 9.8596 9.8596 9.8881 9.8881 13.2765 13.2765 k = 0.2614 0.1509 0.1067 ( 2400 PWs) bands (ev): -14.3936 -14.3936 -14.3916 -14.3916 -13.3604 -13.3604 -13.3563 -13.3563 -13.3526 -13.3526 -4.0983 -4.0983 1.3244 1.3244 5.7380 5.7380 6.3487 6.3487 7.2434 7.2434 9.2075 9.2075 9.7647 9.7647 9.7926 9.7926 13.3561 13.3561 k = 0.2727 0.1575 0.1113 ( 2406 PWs) bands (ev): -14.3936 -14.3936 -14.3915 -14.3915 -13.3606 -13.3606 -13.3562 -13.3562 -13.3524 -13.3524 -4.0552 -4.0552 1.2114 1.2114 5.7523 5.7523 6.3596 6.3596 7.2905 7.2905 9.1233 9.1233 9.6722 9.6722 9.6988 9.6988 13.4423 13.4423 k = 0.2841 0.1640 0.1160 ( 2403 PWs) bands (ev): -14.3936 -14.3936 -14.3914 -14.3914 -13.3607 -13.3607 -13.3561 -13.3561 -13.3522 -13.3522 -4.0112 -4.0112 1.1001 1.1001 5.7667 5.7667 6.3710 6.3710 7.3363 7.3363 9.0414 9.0414 9.5824 9.5824 9.6071 9.6071 13.5352 13.5352 k = 0.2955 0.1706 0.1206 ( 2403 PWs) bands (ev): -14.3936 -14.3936 -14.3913 -14.3913 -13.3609 -13.3609 -13.3559 -13.3559 -13.3521 -13.3521 -3.9665 -3.9665 0.9908 0.9908 5.7813 5.7813 6.3830 6.3830 7.3809 7.3809 8.9620 8.9620 9.4954 9.4954 9.5174 9.5174 13.6344 13.6344 k = 0.3068 0.1771 0.1253 ( 2403 PWs) bands (ev): -14.3937 -14.3937 -14.3912 -14.3912 -13.3610 -13.3610 -13.3558 -13.3558 -13.3519 -13.3519 -3.9213 -3.9213 0.8839 0.8839 5.7960 5.7960 6.3954 6.3954 7.4243 7.4243 8.8852 8.8852 9.4114 9.4114 9.4299 9.4299 13.7398 13.7398 k = 0.3182 0.1837 0.1299 ( 2415 PWs) bands (ev): -14.3937 -14.3937 -14.3911 -14.3911 -13.3612 -13.3612 -13.3557 -13.3557 -13.3518 -13.3518 -3.8758 -3.8758 0.7796 0.7796 5.8108 5.8108 6.4082 6.4082 7.4667 7.4667 8.8113 8.8113 9.3306 9.3306 9.3445 9.3445 13.8512 13.8512 k = 0.3295 0.1903 0.1345 ( 2412 PWs) bands (ev): -14.3937 -14.3937 -14.3910 -14.3910 -13.3613 -13.3613 -13.3556 -13.3556 -13.3516 -13.3516 -3.8302 -3.8302 0.6783 0.6783 5.8256 5.8256 6.4213 6.4213 7.5082 7.5082 8.7405 8.7405 9.2532 9.2532 9.2615 9.2615 13.9684 13.9684 k = 0.3409 0.1968 0.1392 ( 2412 PWs) bands (ev): -14.3937 -14.3937 -14.3909 -14.3909 -13.3615 -13.3615 -13.3555 -13.3555 -13.3515 -13.3515 -3.7848 -3.7848 0.5804 0.5804 5.8403 5.8403 6.4346 6.4346 7.5490 7.5490 8.6730 8.6730 9.1793 9.1793 9.1807 9.1807 14.0909 14.0909 k = 0.3523 0.2034 0.1438 ( 2415 PWs) bands (ev): -14.3938 -14.3938 -14.3908 -14.3908 -13.3616 -13.3616 -13.3554 -13.3554 -13.3513 -13.3513 -3.7398 -3.7398 0.4862 0.4862 5.8549 5.8549 6.4480 6.4480 7.5891 7.5891 8.6089 8.6089 9.1023 9.1023 9.1091 9.1091 14.2186 14.2186 k = 0.3636 0.2099 0.1485 ( 2418 PWs) bands (ev): -14.3938 -14.3938 -14.3908 -14.3908 -13.3618 -13.3618 -13.3553 -13.3553 -13.3512 -13.3512 -3.6957 -3.6957 0.3962 0.3962 5.8692 5.8692 6.4614 6.4614 7.6286 7.6286 8.5487 8.5487 9.0264 9.0264 9.0429 9.0429 14.3511 14.3511 k = 0.3750 0.2165 0.1531 ( 2406 PWs) bands (ev): -14.3938 -14.3938 -14.3907 -14.3907 -13.3619 -13.3619 -13.3553 -13.3553 -13.3511 -13.3511 -3.6528 -3.6528 0.3108 0.3108 5.8832 5.8832 6.4747 6.4747 7.6676 7.6676 8.4924 8.4924 8.9529 8.9529 8.9808 8.9808 14.4880 14.4880 k = 0.3864 0.2231 0.1577 ( 2406 PWs) bands (ev): -14.3938 -14.3938 -14.3906 -14.3906 -13.3620 -13.3620 -13.3552 -13.3552 -13.3509 -13.3509 -3.6114 -3.6114 0.2304 0.2304 5.8967 5.8967 6.4877 6.4877 7.7062 7.7062 8.4403 8.4403 8.8821 8.8821 8.9231 8.9231 14.6289 14.6289 k = 0.3977 0.2296 0.1624 ( 2407 PWs) bands (ev): -14.3939 -14.3939 -14.3906 -14.3906 -13.3621 -13.3621 -13.3551 -13.3551 -13.3508 -13.3508 -3.5720 -3.5720 0.1555 0.1555 5.9095 5.9095 6.5002 6.5002 7.7442 7.7442 8.3929 8.3929 8.8139 8.8139 8.8699 8.8699 14.7732 14.7732 k = 0.4091 0.2362 0.1670 ( 2401 PWs) bands (ev): -14.3939 -14.3939 -14.3905 -14.3905 -13.3622 -13.3622 -13.3550 -13.3550 -13.3507 -13.3507 -3.5350 -3.5350 0.0867 0.0867 5.9216 5.9216 6.5120 6.5120 7.7816 7.7816 8.3503 8.3503 8.7485 8.7485 8.8216 8.8216 14.9203 14.9203 k = 0.4205 0.2427 0.1716 ( 2401 PWs) bands (ev): -14.3939 -14.3939 -14.3905 -14.3905 -13.3623 -13.3623 -13.3550 -13.3550 -13.3507 -13.3507 -3.5009 -3.5009 0.0243 0.0243 5.9327 5.9327 6.5230 6.5230 7.8181 7.8181 8.3129 8.3129 8.6862 8.6862 8.7782 8.7782 15.0692 15.0692 k = 0.4318 0.2493 0.1763 ( 2401 PWs) bands (ev): -14.3939 -14.3939 -14.3904 -14.3904 -13.3624 -13.3624 -13.3549 -13.3549 -13.3506 -13.3506 -3.4701 -3.4701 -0.0311 -0.0311 5.9427 5.9427 6.5331 6.5331 7.8532 7.8532 8.2814 8.2814 8.6272 8.6272 8.7401 8.7401 15.2189 15.2189 k = 0.4432 0.2559 0.1809 ( 2401 PWs) bands (ev): -14.3939 -14.3939 -14.3904 -14.3904 -13.3624 -13.3624 -13.3549 -13.3549 -13.3505 -13.3505 -3.4430 -3.4430 -0.0790 -0.0790 5.9515 5.9515 6.5419 6.5419 7.8863 7.8863 8.2560 8.2560 8.5721 8.5721 8.7074 8.7074 15.3673 15.3673 k = 0.4545 0.2624 0.1856 ( 2392 PWs) bands (ev): -14.3939 -14.3939 -14.3903 -14.3903 -13.3625 -13.3625 -13.3549 -13.3549 -13.3505 -13.3505 -3.4202 -3.4202 -0.1189 -0.1189 5.9588 5.9588 6.5495 6.5495 7.9162 7.9162 8.2375 8.2375 8.5215 8.5215 8.6804 8.6804 15.5116 15.5116 k = 0.4659 0.2690 0.1902 ( 2392 PWs) bands (ev): -14.3939 -14.3939 -14.3903 -14.3903 -13.3625 -13.3625 -13.3548 -13.3548 -13.3504 -13.3504 -3.4019 -3.4019 -0.1504 -0.1504 5.9647 5.9647 6.5555 6.5555 7.9416 7.9416 8.2260 8.2260 8.4769 8.4769 8.6592 8.6592 15.6466 15.6466 k = 0.4773 0.2756 0.1948 ( 2386 PWs) bands (ev): -14.3939 -14.3939 -14.3903 -14.3903 -13.3625 -13.3625 -13.3548 -13.3548 -13.3504 -13.3504 -3.3887 -3.3887 -0.1732 -0.1732 5.9690 5.9690 6.5599 6.5599 7.9608 7.9608 8.2212 8.2212 8.4404 8.4404 8.6439 8.6439 15.7635 15.7635 k = 0.4886 0.2821 0.1995 ( 2392 PWs) bands (ev): -14.3939 -14.3939 -14.3903 -14.3903 -13.3626 -13.3626 -13.3548 -13.3548 -13.3504 -13.3504 -3.3806 -3.3806 -0.1870 -0.1870 5.9716 5.9716 6.5625 6.5625 7.9727 7.9727 8.2209 8.2209 8.4155 8.4155 8.6347 8.6347 15.8472 15.8472 k = 0.5000 0.2887 0.2041 ( 2392 PWs) bands (ev): -14.3939 -14.3939 -14.3903 -14.3903 -13.3626 -13.3626 -13.3548 -13.3548 -13.3504 -13.3504 -3.3779 -3.3779 -0.1916 -0.1916 5.9725 5.9725 6.5634 6.5634 7.9767 7.9767 8.2214 8.2214 8.4065 8.4065 8.6316 8.6316 15.8784 15.8784 k = 0.5000 0.2887 0.2041 ( 2392 PWs) bands (ev): -14.3939 -14.3939 -14.3903 -14.3903 -13.3626 -13.3626 -13.3548 -13.3548 -13.3504 -13.3504 -3.3779 -3.3779 -0.1916 -0.1916 5.9725 5.9725 6.5634 6.5634 7.9767 7.9767 8.2214 8.2214 8.4065 8.4065 8.6316 8.6316 15.8784 15.8784 k = 0.5040 0.2770 0.2107 ( 2392 PWs) bands (ev): -14.3939 -14.3939 -14.3903 -14.3903 -13.3626 -13.3626 -13.3548 -13.3548 -13.3504 -13.3504 -3.3772 -3.3772 -0.1904 -0.1904 5.9641 5.9641 6.5501 6.5501 7.9645 7.9645 8.1878 8.1878 8.4423 8.4423 8.6694 8.6694 15.8638 15.8638 k = 0.5081 0.2654 0.2173 ( 2389 PWs) bands (ev): -14.3939 -14.3939 -14.3903 -14.3903 -13.3625 -13.3625 -13.3548 -13.3548 -13.3504 -13.3504 -3.3753 -3.3753 -0.1867 -0.1867 5.9386 5.9386 6.5122 6.5122 7.9070 7.9070 8.1688 8.1688 8.4943 8.4943 8.7750 8.7750 15.8213 15.8213 k = 0.5121 0.2538 0.2239 ( 2395 PWs) bands (ev): -14.3939 -14.3939 -14.3903 -14.3903 -13.3625 -13.3625 -13.3548 -13.3548 -13.3503 -13.3503 -3.3721 -3.3721 -0.1807 -0.1807 5.8958 5.8958 6.4550 6.4550 7.8050 7.8050 8.2034 8.2034 8.5444 8.5444 8.9218 8.9218 15.7549 15.7549 k = 0.5161 0.2421 0.2305 ( 2399 PWs) bands (ev): -14.3939 -14.3939 -14.3903 -14.3903 -13.3625 -13.3625 -13.3549 -13.3549 -13.3503 -13.3503 -3.3676 -3.3676 -0.1722 -0.1722 5.8355 5.8355 6.3852 6.3852 7.6870 7.6870 8.2683 8.2683 8.6009 8.6009 9.0896 9.0896 15.6688 15.6688 k = 0.5202 0.2305 0.2370 ( 2401 PWs) bands (ev): -14.3939 -14.3939 -14.3903 -14.3903 -13.3625 -13.3625 -13.3549 -13.3549 -13.3503 -13.3503 -3.3618 -3.3618 -0.1613 -0.1613 5.7578 5.7578 6.3091 6.3091 7.5661 7.5661 8.3489 8.3489 8.6674 8.6674 9.2696 9.2696 15.5669 15.5669 k = 0.5242 0.2188 0.2436 ( 2398 PWs) bands (ev): -14.3939 -14.3939 -14.3904 -14.3904 -13.3624 -13.3624 -13.3550 -13.3550 -13.3503 -13.3503 -3.3548 -3.3548 -0.1480 -0.1480 5.6636 5.6636 6.2312 6.2312 7.4467 7.4467 8.4383 8.4383 8.7448 8.7448 9.4581 9.4581 15.4522 15.4522 k = 0.5282 0.2072 0.2502 ( 2396 PWs) bands (ev): -14.3938 -14.3938 -14.3904 -14.3904 -13.3624 -13.3624 -13.3551 -13.3551 -13.3502 -13.3502 -3.3467 -3.3467 -0.1324 -0.1324 5.5550 5.5550 6.1541 6.1541 7.3302 7.3302 8.5326 8.5326 8.8326 8.8326 9.6530 9.6530 15.3272 15.3272 k = 0.5323 0.1956 0.2568 ( 2402 PWs) bands (ev): -14.3938 -14.3938 -14.3904 -14.3904 -13.3623 -13.3623 -13.3552 -13.3552 -13.3502 -13.3502 -3.3374 -3.3374 -0.1144 -0.1144 5.4345 5.4345 6.0788 6.0788 7.2171 7.2171 8.6299 8.6299 8.9296 8.9296 9.8528 9.8528 15.1941 15.1941 k = 0.5363 0.1839 0.2634 ( 2402 PWs) bands (ev): -14.3937 -14.3937 -14.3905 -14.3905 -13.3623 -13.3623 -13.3553 -13.3553 -13.3502 -13.3502 -3.3271 -3.3271 -0.0942 -0.0942 5.3050 5.3050 6.0056 6.0056 7.1077 7.1077 8.7291 8.7291 9.0345 9.0345 10.0566 10.0566 15.0548 15.0548 k = 0.5403 0.1723 0.2700 ( 2396 PWs) bands (ev): -14.3937 -14.3937 -14.3905 -14.3905 -13.3622 -13.3622 -13.3554 -13.3554 -13.3501 -13.3501 -3.3157 -3.3157 -0.0717 -0.0717 5.1691 5.1691 5.9342 5.9342 7.0018 7.0018 8.8299 8.8299 9.1456 9.1456 10.2632 10.2632 14.9111 14.9111 k = 0.5444 0.1606 0.2766 ( 2394 PWs) bands (ev): -14.3937 -14.3937 -14.3905 -14.3905 -13.3622 -13.3622 -13.3555 -13.3555 -13.3501 -13.3501 -3.3035 -3.3035 -0.0470 -0.0470 5.0292 5.0292 5.8643 5.8643 6.8993 6.8993 8.9320 8.9320 9.2615 9.2615 10.4720 10.4720 14.7646 14.7646 k = 0.5484 0.1490 0.2831 ( 2394 PWs) bands (ev): -14.3936 -14.3936 -14.3906 -14.3906 -13.3621 -13.3621 -13.3556 -13.3556 -13.3500 -13.3500 -3.2903 -3.2903 -0.0202 -0.0202 4.8870 4.8870 5.7958 5.7958 6.8003 6.8003 9.0355 9.0355 9.3811 9.3811 10.6819 10.6819 14.6164 14.6164 k = 0.5524 0.1374 0.2897 ( 2396 PWs) bands (ev): -14.3936 -14.3936 -14.3906 -14.3906 -13.3621 -13.3621 -13.3557 -13.3557 -13.3499 -13.3499 -3.2763 -3.2763 0.0086 0.0086 4.7441 4.7441 5.7286 5.7286 6.7044 6.7044 9.1400 9.1400 9.5032 9.5032 10.8921 10.8921 14.4678 14.4678 k = 0.5565 0.1257 0.2963 ( 2394 PWs) bands (ev): -14.3935 -14.3935 -14.3907 -14.3907 -13.3620 -13.3620 -13.3558 -13.3558 -13.3499 -13.3499 -3.2617 -3.2617 0.0395 0.0395 4.6016 4.6016 5.6627 5.6627 6.6117 6.6117 9.2456 9.2456 9.6269 9.6269 11.1019 11.1019 14.3195 14.3195 k = 0.5605 0.1141 0.3029 ( 2390 PWs) bands (ev): -14.3935 -14.3935 -14.3907 -14.3907 -13.3620 -13.3620 -13.3559 -13.3559 -13.3498 -13.3498 -3.2465 -3.2465 0.0722 0.0722 4.4606 4.4606 5.5980 5.5980 6.5221 6.5221 9.3519 9.3519 9.7515 9.7515 11.3101 11.3101 14.1724 14.1724 k = 0.5645 0.1024 0.3095 ( 2390 PWs) bands (ev): -14.3934 -14.3934 -14.3907 -14.3907 -13.3619 -13.3619 -13.3561 -13.3561 -13.3497 -13.3497 -3.2308 -3.2308 0.1068 0.1068 4.3220 4.3220 5.5348 5.5348 6.4354 6.4354 9.4586 9.4586 9.8764 9.8764 11.5158 11.5158 14.0271 14.0271 k = 0.5685 0.0908 0.3161 ( 2388 PWs) bands (ev): -14.3934 -14.3934 -14.3908 -14.3908 -13.3619 -13.3619 -13.3562 -13.3562 -13.3496 -13.3496 -3.2148 -3.2148 0.1429 0.1429 4.1865 4.1865 5.4729 5.4729 6.3516 6.3516 9.5655 9.5655 10.0008 10.0008 11.7179 11.7179 13.8840 13.8840 k = 0.5726 0.0792 0.3226 ( 2390 PWs) bands (ev): -14.3933 -14.3933 -14.3908 -14.3908 -13.3619 -13.3619 -13.3563 -13.3563 -13.3495 -13.3495 -3.1986 -3.1986 0.1806 0.1806 4.0546 4.0546 5.4127 5.4127 6.2706 6.2706 9.6723 9.6723 10.1243 10.1243 11.9153 11.9153 13.7437 13.7437 k = 0.5766 0.0675 0.3292 ( 2390 PWs) bands (ev): -14.3933 -14.3933 -14.3909 -14.3909 -13.3619 -13.3619 -13.3564 -13.3564 -13.3494 -13.3494 -3.1823 -3.1823 0.2197 0.2197 3.9272 3.9272 5.3541 5.3541 6.1923 6.1923 9.7785 9.7785 10.2462 10.2462 12.1065 12.1065 13.6068 13.6068 k = 0.5806 0.0559 0.3358 ( 2388 PWs) bands (ev): -14.3932 -14.3932 -14.3909 -14.3909 -13.3619 -13.3619 -13.3565 -13.3565 -13.3493 -13.3493 -3.1661 -3.1661 0.2599 0.2599 3.8046 3.8046 5.2972 5.2972 6.1168 6.1168 9.8838 9.8838 10.3660 10.3660 12.2902 12.2902 13.4737 13.4737 k = 0.5847 0.0442 0.3424 ( 2391 PWs) bands (ev): -14.3932 -14.3932 -14.3910 -14.3910 -13.3619 -13.3619 -13.3565 -13.3565 -13.3492 -13.3492 -3.1502 -3.1502 0.3011 0.3011 3.6876 3.6876 5.2421 5.2421 6.0439 6.0439 9.9879 9.9879 10.4830 10.4830 12.4644 12.4644 13.3454 13.3454 k = 0.5887 0.0326 0.3490 ( 2392 PWs) bands (ev): -14.3931 -14.3931 -14.3910 -14.3910 -13.3620 -13.3620 -13.3566 -13.3566 -13.3491 -13.3491 -3.1347 -3.1347 0.3430 0.3430 3.5767 3.5767 5.1889 5.1889 5.9737 5.9737 10.0905 10.0905 10.5965 10.5965 12.6266 12.6266 13.2237 13.2237 k = 0.5927 0.0210 0.3556 ( 2387 PWs) bands (ev): -14.3931 -14.3931 -14.3910 -14.3910 -13.3620 -13.3620 -13.3567 -13.3567 -13.3490 -13.3490 -3.1198 -3.1198 0.3854 0.3854 3.4724 3.4724 5.1377 5.1377 5.9061 5.9061 10.1910 10.1910 10.7060 10.7060 12.7701 12.7701 13.1144 13.1144 k = 0.5968 0.0093 0.3622 ( 2383 PWs) bands (ev): -14.3931 -14.3931 -14.3910 -14.3910 -13.3621 -13.3621 -13.3567 -13.3567 -13.3489 -13.3489 -3.1057 -3.1057 0.4280 0.4280 3.3754 3.3754 5.0885 5.0885 5.8411 5.8411 10.2891 10.2891 10.8107 10.8107 12.8596 12.8596 13.0523 13.0523 k = 0.6008-0.0023 0.3687 ( 2383 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3621 -13.3621 -13.3568 -13.3568 -13.3488 -13.3488 -3.0926 -3.0926 0.4704 0.4704 3.2862 3.2862 5.0413 5.0413 5.7786 5.7786 10.3845 10.3845 10.9098 10.9098 12.8198 12.8198 13.1124 13.1124 k = 0.6048-0.0140 0.3753 ( 2379 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3622 -13.3622 -13.3568 -13.3568 -13.3487 -13.3487 -3.0808 -3.0808 0.5124 0.5124 3.2054 3.2054 4.9963 4.9963 5.7187 5.7187 10.4767 10.4767 11.0027 11.0027 12.7293 12.7293 13.2160 13.2160 k = 0.6089-0.0256 0.3819 ( 2383 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3623 -13.3623 -13.3568 -13.3568 -13.3486 -13.3486 -3.0703 -3.0703 0.5535 0.5535 3.1336 3.1336 4.9534 4.9534 5.6613 5.6613 10.5652 10.5652 11.0885 11.0885 12.6353 12.6353 13.3164 13.3164 k = 0.6129-0.0372 0.3885 ( 2388 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3624 -13.3624 -13.3569 -13.3569 -13.3485 -13.3485 -3.0614 -3.0614 0.5934 0.5934 3.0715 3.0715 4.9127 4.9127 5.6065 5.6065 10.6497 10.6497 11.1664 11.1664 12.5456 12.5456 13.4062 13.4062 k = 0.6169-0.0489 0.3951 ( 2386 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3624 -13.3624 -13.3569 -13.3569 -13.3484 -13.3484 -3.0543 -3.0543 0.6319 0.6319 3.0194 3.0194 4.8742 4.8742 5.5541 5.5541 10.7296 10.7296 11.2356 11.2356 12.4630 12.4630 13.4834 13.4834 k = 0.6210-0.0605 0.4017 ( 2380 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3625 -13.3625 -13.3569 -13.3569 -13.3483 -13.3483 -3.0493 -3.0493 0.6685 0.6685 2.9780 2.9780 4.8380 4.8380 5.5043 5.5043 10.8042 10.8042 11.2954 11.2954 12.3892 12.3892 13.5473 13.5473 k = 0.6250-0.0722 0.4082 ( 2382 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3626 -13.3626 -13.3569 -13.3569 -13.3482 -13.3482 -3.0464 -3.0464 0.7031 0.7031 2.9477 2.9477 4.8041 4.8041 5.4570 5.4570 10.8728 10.8728 11.3452 11.3452 12.3257 12.3257 13.5973 13.5973 k = 0.6250-0.0722 0.4082 ( 2382 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3626 -13.3626 -13.3569 -13.3569 -13.3482 -13.3482 -3.0464 -3.0464 0.7031 0.7031 2.9477 2.9477 4.8041 4.8041 5.4570 5.4570 10.8728 10.8728 11.3452 11.3452 12.3257 12.3257 13.5973 13.5973 k = 0.6181-0.0682 0.4196 ( 2382 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3626 -13.3626 -13.3569 -13.3569 -13.3482 -13.3482 -3.0461 -3.0461 0.7035 0.7035 2.9487 2.9487 4.7760 4.7760 5.4872 5.4872 10.8334 10.8334 11.3753 11.3753 12.3387 12.3387 13.5949 13.5949 k = 0.6111-0.0642 0.4309 ( 2383 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3626 -13.3626 -13.3569 -13.3569 -13.3482 -13.3482 -3.0452 -3.0452 0.7046 0.7046 2.9520 2.9520 4.7035 4.7035 5.5660 5.5660 10.7368 10.7368 11.4444 11.4444 12.3772 12.3772 13.5877 13.5877 k = 0.6042-0.0601 0.4423 ( 2376 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3626 -13.3626 -13.3569 -13.3569 -13.3482 -13.3482 -3.0437 -3.0437 0.7064 0.7064 2.9573 2.9573 4.6069 4.6069 5.6732 5.6732 10.6121 10.6121 11.5245 11.5245 12.4402 12.4402 13.5757 13.5757 k = 0.5972-0.0561 0.4536 ( 2376 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3626 -13.3626 -13.3569 -13.3569 -13.3482 -13.3482 -3.0416 -3.0416 0.7089 0.7089 2.9647 2.9647 4.4993 4.4993 5.7955 5.7955 10.4741 10.4741 11.6033 11.6033 12.5250 12.5250 13.5587 13.5587 k = 0.5903-0.0521 0.4649 ( 2378 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3626 -13.3626 -13.3569 -13.3569 -13.3483 -13.3483 -3.0390 -3.0390 0.7120 0.7120 2.9743 2.9743 4.3875 4.3875 5.9259 5.9259 10.3296 10.3296 11.6775 11.6775 12.6279 12.6279 13.5367 13.5367 k = 0.5833-0.0481 0.4763 ( 2378 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3626 -13.3626 -13.3568 -13.3568 -13.3483 -13.3483 -3.0359 -3.0359 0.7156 0.7156 2.9859 2.9859 4.2754 4.2754 6.0605 6.0605 10.1823 10.1823 11.7477 11.7477 12.7444 12.7444 13.5094 13.5094 k = 0.5764-0.0441 0.4876 ( 2379 PWs) bands (ev): -14.3929 -14.3929 -14.3912 -14.3912 -13.3625 -13.3625 -13.3568 -13.3568 -13.3483 -13.3483 -3.0324 -3.0324 0.7196 0.7196 2.9995 2.9995 4.1651 4.1651 6.1969 6.1969 10.0345 10.0345 11.8156 11.8156 12.8701 12.8701 13.4768 13.4768 k = 0.5694-0.0401 0.4990 ( 2379 PWs) bands (ev): -14.3929 -14.3929 -14.3912 -14.3912 -13.3625 -13.3625 -13.3568 -13.3568 -13.3484 -13.3484 -3.0286 -3.0286 0.7239 0.7239 3.0151 3.0151 4.0581 4.0581 6.3332 6.3332 9.8879 9.8879 11.8832 11.8832 13.0009 13.0009 13.4390 13.4390 k = 0.5625-0.0361 0.5103 ( 2375 PWs) bands (ev): -14.3929 -14.3929 -14.3912 -14.3912 -13.3625 -13.3625 -13.3568 -13.3568 -13.3484 -13.3484 -3.0246 -3.0246 0.7283 0.7283 3.0326 3.0326 3.9553 3.9553 6.4680 6.4680 9.7442 9.7442 11.9519 11.9519 13.1327 13.1327 13.3966 13.3966 k = 0.5556-0.0321 0.5217 ( 2381 PWs) bands (ev): -14.3929 -14.3929 -14.3912 -14.3912 -13.3625 -13.3625 -13.3568 -13.3568 -13.3484 -13.3484 -3.0203 -3.0203 0.7328 0.7328 3.0520 3.0520 3.8577 3.8577 6.5996 6.5996 9.6047 9.6047 12.0230 12.0230 13.2551 13.2551 13.3573 13.3573 k = 0.5486-0.0281 0.5330 ( 2391 PWs) bands (ev): -14.3928 -14.3928 -14.3912 -14.3912 -13.3625 -13.3625 -13.3567 -13.3567 -13.3485 -13.3485 -3.0161 -3.0161 0.7371 0.7371 3.0730 3.0730 3.7661 3.7661 6.7265 6.7265 9.4712 9.4712 12.0970 12.0970 13.2733 13.2733 13.4137 13.4137 k = 0.5417-0.0241 0.5443 ( 2393 PWs) bands (ev): -14.3928 -14.3928 -14.3913 -14.3913 -13.3625 -13.3625 -13.3567 -13.3567 -13.3485 -13.3485 -3.0119 -3.0119 0.7411 0.7411 3.0955 3.0955 3.6811 3.6811 6.8467 6.8467 9.3455 9.3455 12.1742 12.1742 13.2178 13.2178 13.5334 13.5334 k = 0.5347-0.0200 0.5557 ( 2394 PWs) bands (ev): -14.3928 -14.3928 -14.3913 -14.3913 -13.3624 -13.3624 -13.3567 -13.3567 -13.3485 -13.3485 -3.0080 -3.0080 0.7447 0.7447 3.1191 3.1191 3.6037 3.6037 6.9577 6.9577 9.2301 9.2301 12.2546 12.2546 13.1523 13.1523 13.6516 13.6516 k = 0.5278-0.0160 0.5670 ( 2386 PWs) bands (ev): -14.3928 -14.3928 -14.3913 -14.3913 -13.3624 -13.3624 -13.3567 -13.3567 -13.3486 -13.3486 -3.0044 -3.0044 0.7478 0.7478 3.1434 3.1434 3.5348 3.5348 7.0564 7.0564 9.1278 9.1278 12.3375 12.3375 13.0816 13.0816 13.7628 13.7628 k = 0.5208-0.0120 0.5784 ( 2380 PWs) bands (ev): -14.3928 -14.3928 -14.3913 -14.3913 -13.3624 -13.3624 -13.3567 -13.3567 -13.3486 -13.3486 -3.0013 -3.0013 0.7502 0.7502 3.1672 3.1672 3.4758 3.4758 7.1394 7.1394 9.0422 9.0422 12.4214 12.4214 13.0077 13.0077 13.8653 13.8653 k = 0.5139-0.0080 0.5897 ( 2380 PWs) bands (ev): -14.3928 -14.3928 -14.3913 -14.3913 -13.3624 -13.3624 -13.3566 -13.3566 -13.3486 -13.3486 -2.9989 -2.9989 0.7519 0.7519 3.1886 3.1886 3.4290 3.4290 7.2025 7.2025 8.9773 8.9773 12.5032 12.5032 12.9339 12.9339 13.9570 13.9570 k = 0.5069-0.0040 0.6010 ( 2392 PWs) bands (ev): -14.3927 -14.3927 -14.3913 -14.3913 -13.3624 -13.3624 -13.3566 -13.3566 -13.3486 -13.3486 -2.9973 -2.9973 0.7529 0.7529 3.2040 3.2040 3.3981 3.3981 7.2419 7.2419 8.9368 8.9368 12.5737 12.5737 12.8687 12.8687 14.0330 14.0330 k = 0.5000-0.0000 0.6124 ( 2400 PWs) bands (ev): -14.3927 -14.3927 -14.3913 -14.3913 -13.3624 -13.3624 -13.3566 -13.3566 -13.3486 -13.3486 -2.9968 -2.9968 0.7532 0.7532 3.2095 3.2095 3.3875 3.3875 7.2552 7.2552 8.9231 8.9231 12.6065 12.6065 12.8380 12.8380 14.0699 14.0699 k = 0.5000-0.0000 0.6124 ( 2400 PWs) bands (ev): -14.3927 -14.3927 -14.3913 -14.3913 -13.3624 -13.3624 -13.3566 -13.3566 -13.3486 -13.3486 -2.9968 -2.9968 0.7532 0.7532 3.2095 3.2095 3.3875 3.3875 7.2552 7.2552 8.9231 8.9231 12.6065 12.6065 12.8380 12.8380 14.0699 14.0699 k = 0.5000 0.0080 0.6010 ( 2394 PWs) bands (ev): -14.3927 -14.3927 -14.3913 -14.3913 -13.3624 -13.3624 -13.3566 -13.3566 -13.3486 -13.3486 -2.9976 -2.9976 0.7501 0.7501 3.2141 3.2141 3.3921 3.3921 7.2547 7.2547 8.9216 8.9216 12.6058 12.6058 12.8381 12.8381 14.0638 14.0638 k = 0.5000 0.0160 0.5897 ( 2384 PWs) bands (ev): -14.3927 -14.3927 -14.3913 -14.3913 -13.3624 -13.3624 -13.3566 -13.3566 -13.3486 -13.3486 -3.0001 -3.0001 0.7410 0.7410 3.2277 3.2277 3.4062 3.4062 7.2530 7.2530 8.9173 8.9173 12.6033 12.6033 12.8380 12.8380 14.0462 14.0462 k = 0.5000 0.0241 0.5784 ( 2382 PWs) bands (ev): -14.3928 -14.3928 -14.3913 -14.3913 -13.3624 -13.3624 -13.3566 -13.3566 -13.3487 -13.3487 -3.0041 -3.0041 0.7260 0.7260 3.2500 3.2500 3.4296 3.4296 7.2502 7.2502 8.9100 8.9100 12.5981 12.5981 12.8370 12.8370 14.0186 14.0186 k = 0.5000 0.0321 0.5670 ( 2388 PWs) bands (ev): -14.3928 -14.3928 -14.3913 -14.3913 -13.3623 -13.3623 -13.3566 -13.3566 -13.3487 -13.3487 -3.0098 -3.0098 0.7057 0.7057 3.2803 3.2803 3.4627 3.4627 7.2463 7.2463 8.9001 8.9001 12.5884 12.5884 12.8338 12.8338 13.9833 13.9833 k = 0.5000 0.0401 0.5557 ( 2388 PWs) bands (ev): -14.3928 -14.3928 -14.3913 -14.3913 -13.3623 -13.3623 -13.3566 -13.3566 -13.3487 -13.3487 -3.0170 -3.0170 0.6806 0.6806 3.3178 3.3178 3.5054 3.5054 7.2414 7.2414 8.8875 8.8875 12.5717 12.5717 12.8267 12.8267 13.9438 13.9438 k = 0.5000 0.0481 0.5443 ( 2396 PWs) bands (ev): -14.3928 -14.3928 -14.3913 -14.3913 -13.3623 -13.3623 -13.3566 -13.3566 -13.3488 -13.3488 -3.0256 -3.0256 0.6512 0.6512 3.3620 3.3620 3.5577 3.5577 7.2356 7.2356 8.8726 8.8726 12.5447 12.5447 12.8138 12.8138 13.9041 13.9041 k = 0.5000 0.0561 0.5330 ( 2396 PWs) bands (ev): -14.3928 -14.3928 -14.3912 -14.3912 -13.3622 -13.3622 -13.3566 -13.3566 -13.3488 -13.3488 -3.0355 -3.0355 0.6183 0.6183 3.4122 3.4122 3.6194 3.6194 7.2291 7.2291 8.8554 8.8554 12.5036 12.5036 12.7928 12.7928 13.8682 13.8682 k = 0.5000 0.0642 0.5217 ( 2396 PWs) bands (ev): -14.3929 -14.3929 -14.3912 -14.3912 -13.3622 -13.3622 -13.3566 -13.3566 -13.3489 -13.3489 -3.0467 -3.0467 0.5824 0.5824 3.4681 3.4681 3.6900 3.6900 7.2218 7.2218 8.8363 8.8363 12.4448 12.4448 12.7615 12.7615 13.8393 13.8393 k = 0.5000 0.0722 0.5103 ( 2402 PWs) bands (ev): -14.3929 -14.3929 -14.3912 -14.3912 -13.3621 -13.3621 -13.3566 -13.3566 -13.3489 -13.3489 -3.0590 -3.0590 0.5443 0.5443 3.5295 3.5295 3.7689 3.7689 7.2140 7.2140 8.8153 8.8153 12.3660 12.3660 12.7175 12.7175 13.8196 13.8196 k = 0.5000 0.0802 0.4990 ( 2394 PWs) bands (ev): -14.3929 -14.3929 -14.3912 -14.3912 -13.3621 -13.3621 -13.3566 -13.3566 -13.3490 -13.3490 -3.0723 -3.0723 0.5044 0.5044 3.5961 3.5961 3.8555 3.8555 7.2058 7.2058 8.7929 8.7929 12.2670 12.2670 12.6585 12.6585 13.8108 13.8108 k = 0.5000 0.0882 0.4876 ( 2390 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3620 -13.3620 -13.3566 -13.3566 -13.3491 -13.3491 -3.0865 -3.0865 0.4634 0.4634 3.6678 3.6678 3.9491 3.9491 7.1974 7.1974 8.7692 8.7692 12.1488 12.1488 12.5829 12.5829 13.8142 13.8142 k = 0.5000 0.0962 0.4763 ( 2384 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3620 -13.3620 -13.3566 -13.3566 -13.3491 -13.3491 -3.1015 -3.1015 0.4216 0.4216 3.7447 3.7447 4.0490 4.0490 7.1890 7.1890 8.7445 8.7445 12.0139 12.0139 12.4901 12.4901 13.8307 13.8307 k = 0.5000 0.1042 0.4649 ( 2388 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3619 -13.3619 -13.3565 -13.3565 -13.3492 -13.3492 -3.1170 -3.1170 0.3796 0.3796 3.8266 3.8266 4.1546 4.1546 7.1807 7.1807 8.7190 8.7190 11.8651 11.8651 12.3808 12.3808 13.8604 13.8604 k = 0.5000 0.1123 0.4536 ( 2392 PWs) bands (ev): -14.3931 -14.3931 -14.3910 -14.3910 -13.3619 -13.3619 -13.3565 -13.3565 -13.3493 -13.3493 -3.1331 -3.1331 0.3377 0.3377 3.9133 3.9133 4.2652 4.2652 7.1728 7.1728 8.6929 8.6929 11.7048 11.7048 12.2565 12.2565 13.9027 13.9027 k = 0.5000 0.1203 0.4423 ( 2396 PWs) bands (ev): -14.3931 -14.3931 -14.3910 -14.3910 -13.3619 -13.3619 -13.3564 -13.3564 -13.3494 -13.3494 -3.1495 -3.1495 0.2962 0.2962 4.0047 4.0047 4.3804 4.3804 7.1656 7.1656 8.6665 8.6665 11.5355 11.5355 12.1190 12.1190 13.9563 13.9563 k = 0.5000 0.1283 0.4309 ( 2394 PWs) bands (ev): -14.3932 -14.3932 -14.3909 -14.3909 -13.3619 -13.3619 -13.3564 -13.3564 -13.3495 -13.3495 -3.1660 -3.1660 0.2553 0.2553 4.1007 4.1007 4.4996 4.4996 7.1594 7.1594 8.6400 8.6400 11.3592 11.3592 11.9703 11.9703 14.0201 14.0201 k = 0.5000 0.1363 0.4196 ( 2396 PWs) bands (ev): -14.3932 -14.3932 -14.3909 -14.3909 -13.3619 -13.3619 -13.3563 -13.3563 -13.3495 -13.3495 -3.1827 -3.1827 0.2155 0.2155 4.2009 4.2009 4.6223 4.6223 7.1544 7.1544 8.6135 8.6135 11.1776 11.1776 11.8122 11.8122 14.0930 14.0930 k = 0.5000 0.1443 0.4082 ( 2392 PWs) bands (ev): -14.3933 -14.3933 -14.3908 -14.3908 -13.3619 -13.3619 -13.3562 -13.3562 -13.3496 -13.3496 -3.1993 -3.1993 0.1768 0.1768 4.3052 4.3052 4.7479 4.7479 7.1510 7.1510 8.5872 8.5872 10.9921 10.9921 11.6463 11.6463 14.1737 14.1737 k = 0.5000 0.1524 0.3969 ( 2398 PWs) bands (ev): -14.3934 -14.3934 -14.3908 -14.3908 -13.3619 -13.3619 -13.3561 -13.3561 -13.3497 -13.3497 -3.2157 -3.2157 0.1394 0.1394 4.4132 4.4132 4.8759 4.8759 7.1497 7.1497 8.5613 8.5613 10.8038 10.8038 11.4741 11.4741 14.2614 14.2614 k = 0.5000 0.1604 0.3856 ( 2396 PWs) bands (ev): -14.3934 -14.3934 -14.3907 -14.3907 -13.3619 -13.3619 -13.3560 -13.3560 -13.3498 -13.3498 -3.2318 -3.2318 0.1036 0.1036 4.5246 4.5246 5.0057 5.0057 7.1510 7.1510 8.5359 8.5359 10.6139 10.6139 11.2968 11.2968 14.3552 14.3552 k = 0.5000 0.1684 0.3742 ( 2396 PWs) bands (ev): -14.3935 -14.3935 -14.3907 -14.3907 -13.3620 -13.3620 -13.3559 -13.3559 -13.3498 -13.3498 -3.2475 -3.2475 0.0694 0.0694 4.6391 4.6391 5.1367 5.1367 7.1555 7.1555 8.5111 8.5111 10.4234 10.4234 11.1154 11.1154 14.4544 14.4544 k = 0.5000 0.1764 0.3629 ( 2396 PWs) bands (ev): -14.3935 -14.3935 -14.3907 -14.3907 -13.3620 -13.3620 -13.3558 -13.3558 -13.3499 -13.3499 -3.2627 -3.2627 0.0370 0.0370 4.7561 4.7561 5.2680 5.2680 7.1639 7.1639 8.4869 8.4869 10.2331 10.2331 10.9309 10.9309 14.5584 14.5584 k = 0.5000 0.1844 0.3515 ( 2396 PWs) bands (ev): -14.3936 -14.3936 -14.3906 -14.3906 -13.3621 -13.3621 -13.3557 -13.3557 -13.3500 -13.3500 -3.2773 -3.2773 0.0065 0.0065 4.8750 4.8750 5.3988 5.3988 7.1772 7.1772 8.4633 8.4633 10.0440 10.0440 10.7440 10.7440 14.6664 14.6664 k = 0.5000 0.1925 0.3402 ( 2398 PWs) bands (ev): -14.3936 -14.3936 -14.3906 -14.3906 -13.3621 -13.3621 -13.3556 -13.3556 -13.3500 -13.3500 -3.2911 -3.2911 -0.0221 -0.0221 4.9953 4.9953 5.5282 5.5282 7.1963 7.1963 8.4405 8.4405 9.8569 9.8569 10.5556 10.5556 14.7779 14.7779 k = 0.5000 0.2005 0.3289 ( 2396 PWs) bands (ev): -14.3937 -14.3937 -14.3905 -14.3905 -13.3622 -13.3622 -13.3555 -13.3555 -13.3501 -13.3501 -3.3042 -3.3042 -0.0486 -0.0486 5.1160 5.1160 5.6550 5.6550 7.2225 7.2225 8.4182 8.4182 9.6728 9.6728 10.3664 10.3664 14.8921 14.8921 k = 0.5000 0.2085 0.3175 ( 2396 PWs) bands (ev): -14.3937 -14.3937 -14.3905 -14.3905 -13.3622 -13.3622 -13.3554 -13.3554 -13.3501 -13.3501 -3.3164 -3.3164 -0.0730 -0.0730 5.2359 5.2359 5.7781 5.7781 7.2573 7.2573 8.3963 8.3963 9.4930 9.4930 10.1769 10.1769 15.0083 15.0083 k = 0.5000 0.2165 0.3062 ( 2398 PWs) bands (ev): -14.3937 -14.3937 -14.3905 -14.3905 -13.3623 -13.3623 -13.3553 -13.3553 -13.3502 -13.3502 -3.3276 -3.3276 -0.0953 -0.0953 5.3538 5.3538 5.8961 5.8961 7.3022 7.3022 8.3744 8.3744 9.3189 9.3189 9.9879 9.9879 15.1255 15.1255 k = 0.5000 0.2245 0.2948 ( 2398 PWs) bands (ev): -14.3938 -14.3938 -14.3904 -14.3904 -13.3623 -13.3623 -13.3552 -13.3552 -13.3502 -13.3502 -3.3379 -3.3379 -0.1153 -0.1153 5.4679 5.4679 6.0082 6.0082 7.3584 7.3584 8.3519 8.3519 9.1523 9.1523 9.8000 9.8000 15.2425 15.2425 k = 0.5000 0.2325 0.2835 ( 2396 PWs) bands (ev): -14.3938 -14.3938 -14.3904 -14.3904 -13.3624 -13.3624 -13.3551 -13.3551 -13.3502 -13.3502 -3.3470 -3.3470 -0.1330 -0.1330 5.5760 5.5760 6.1134 6.1134 7.4272 7.4272 8.3277 8.3277 8.9960 8.9960 9.6141 9.6141 15.3580 15.3580 k = 0.5000 0.2406 0.2722 ( 2400 PWs) bands (ev): -14.3939 -14.3939 -14.3904 -14.3904 -13.3624 -13.3624 -13.3550 -13.3550 -13.3503 -13.3503 -3.3551 -3.3551 -0.1485 -0.1485 5.6755 5.6755 6.2113 6.2113 7.5088 7.5088 8.3003 8.3003 8.8535 8.8535 9.4310 9.4310 15.4701 15.4701 k = 0.5000 0.2486 0.2608 ( 2398 PWs) bands (ev): -14.3939 -14.3939 -14.3903 -14.3903 -13.3625 -13.3625 -13.3549 -13.3549 -13.3503 -13.3503 -3.3620 -3.3620 -0.1616 -0.1616 5.7637 5.7637 6.3018 6.3018 7.6024 7.6024 8.2677 8.2677 8.7296 8.7296 9.2521 9.2521 15.5762 15.5762 k = 0.5000 0.2566 0.2495 ( 2398 PWs) bands (ev): -14.3939 -14.3939 -14.3903 -14.3903 -13.3625 -13.3625 -13.3549 -13.3549 -13.3503 -13.3503 -3.3677 -3.3677 -0.1724 -0.1724 5.8381 5.8381 6.3838 6.3838 7.7057 7.7057 8.2292 8.2292 8.6291 8.6291 9.0794 9.0794 15.6731 15.6731 k = 0.5000 0.2646 0.2381 ( 2398 PWs) bands (ev): -14.3939 -14.3939 -14.3903 -14.3903 -13.3625 -13.3625 -13.3548 -13.3548 -13.3503 -13.3503 -3.3721 -3.3721 -0.1808 -0.1808 5.8969 5.8969 6.4554 6.4554 7.8129 7.8129 8.1897 8.1897 8.5531 8.5531 8.9167 8.9167 15.7567 15.7567 k = 0.5000 0.2726 0.2268 ( 2388 PWs) bands (ev): -14.3939 -14.3939 -14.3903 -14.3903 -13.3625 -13.3625 -13.3548 -13.3548 -13.3504 -13.3504 -3.3753 -3.3753 -0.1868 -0.1868 5.9390 5.9390 6.5126 6.5126 7.9092 7.9092 8.1664 8.1664 8.4954 8.4954 8.7730 8.7730 15.8220 15.8220 k = 0.5000 0.2807 0.2155 ( 2392 PWs) bands (ev): -14.3939 -14.3939 -14.3903 -14.3903 -13.3626 -13.3626 -13.3548 -13.3548 -13.3504 -13.3504 -3.3772 -3.3772 -0.1904 -0.1904 5.9641 5.9641 6.5502 6.5502 7.9647 7.9647 8.1880 8.1880 8.4420 8.4420 8.6690 8.6690 15.8639 15.8639 k = 0.5000 0.2887 0.2041 ( 2392 PWs) bands (ev): -14.3939 -14.3939 -14.3903 -14.3903 -13.3626 -13.3626 -13.3548 -13.3548 -13.3504 -13.3504 -3.3779 -3.3779 -0.1916 -0.1916 5.9725 5.9725 6.5634 6.5634 7.9767 7.9767 8.2214 8.2214 8.4065 8.4065 8.6316 8.6316 15.8784 15.8784 k = 0.5000 0.2887 0.2041 ( 2392 PWs) bands (ev): -14.3939 -14.3939 -14.3903 -14.3903 -13.3626 -13.3626 -13.3548 -13.3548 -13.3504 -13.3504 -3.3779 -3.3779 -0.1916 -0.1916 5.9725 5.9725 6.5634 6.5634 7.9767 7.9767 8.2214 8.2214 8.4065 8.4065 8.6316 8.6316 15.8784 15.8784 k = 0.4960 0.2863 0.2173 ( 2392 PWs) bands (ev): -14.3939 -14.3939 -14.3903 -14.3903 -13.3626 -13.3626 -13.3548 -13.3548 -13.3504 -13.3504 -3.3772 -3.3772 -0.1904 -0.1904 5.9641 5.9641 6.5501 6.5501 7.9645 7.9645 8.1878 8.1878 8.4423 8.4423 8.6694 8.6694 15.8638 15.8638 k = 0.4919 0.2840 0.2305 ( 2389 PWs) bands (ev): -14.3939 -14.3939 -14.3903 -14.3903 -13.3625 -13.3625 -13.3548 -13.3548 -13.3504 -13.3504 -3.3753 -3.3753 -0.1867 -0.1867 5.9386 5.9386 6.5122 6.5122 7.9070 7.9070 8.1688 8.1688 8.4943 8.4943 8.7750 8.7750 15.8213 15.8213 k = 0.4879 0.2817 0.2436 ( 2395 PWs) bands (ev): -14.3939 -14.3939 -14.3903 -14.3903 -13.3625 -13.3625 -13.3548 -13.3548 -13.3503 -13.3503 -3.3721 -3.3721 -0.1807 -0.1807 5.8958 5.8958 6.4550 6.4550 7.8050 7.8050 8.2034 8.2034 8.5444 8.5444 8.9218 8.9218 15.7549 15.7549 k = 0.4839 0.2794 0.2568 ( 2399 PWs) bands (ev): -14.3939 -14.3939 -14.3903 -14.3903 -13.3625 -13.3625 -13.3549 -13.3549 -13.3503 -13.3503 -3.3676 -3.3676 -0.1722 -0.1722 5.8355 5.8355 6.3852 6.3852 7.6870 7.6870 8.2683 8.2683 8.6009 8.6009 9.0896 9.0896 15.6688 15.6688 k = 0.4798 0.2770 0.2700 ( 2401 PWs) bands (ev): -14.3939 -14.3939 -14.3903 -14.3903 -13.3625 -13.3625 -13.3549 -13.3549 -13.3503 -13.3503 -3.3618 -3.3618 -0.1613 -0.1613 5.7578 5.7578 6.3091 6.3091 7.5661 7.5661 8.3489 8.3489 8.6674 8.6674 9.2696 9.2696 15.5669 15.5669 k = 0.4758 0.2747 0.2831 ( 2398 PWs) bands (ev): -14.3939 -14.3939 -14.3904 -14.3904 -13.3624 -13.3624 -13.3550 -13.3550 -13.3503 -13.3503 -3.3548 -3.3548 -0.1480 -0.1480 5.6636 5.6636 6.2312 6.2312 7.4467 7.4467 8.4383 8.4383 8.7448 8.7448 9.4581 9.4581 15.4522 15.4522 k = 0.4718 0.2724 0.2963 ( 2396 PWs) bands (ev): -14.3938 -14.3938 -14.3904 -14.3904 -13.3624 -13.3624 -13.3551 -13.3551 -13.3502 -13.3502 -3.3467 -3.3467 -0.1324 -0.1324 5.5550 5.5550 6.1541 6.1541 7.3302 7.3302 8.5326 8.5326 8.8326 8.8326 9.6530 9.6530 15.3272 15.3272 k = 0.4677 0.2701 0.3095 ( 2402 PWs) bands (ev): -14.3938 -14.3938 -14.3904 -14.3904 -13.3623 -13.3623 -13.3552 -13.3552 -13.3502 -13.3502 -3.3374 -3.3374 -0.1144 -0.1144 5.4345 5.4345 6.0788 6.0788 7.2171 7.2171 8.6299 8.6299 8.9296 8.9296 9.8528 9.8528 15.1941 15.1941 k = 0.4637 0.2677 0.3226 ( 2402 PWs) bands (ev): -14.3937 -14.3937 -14.3905 -14.3905 -13.3623 -13.3623 -13.3553 -13.3553 -13.3502 -13.3502 -3.3271 -3.3271 -0.0942 -0.0942 5.3050 5.3050 6.0056 6.0056 7.1077 7.1077 8.7291 8.7291 9.0345 9.0345 10.0566 10.0566 15.0548 15.0548 k = 0.4597 0.2654 0.3358 ( 2396 PWs) bands (ev): -14.3937 -14.3937 -14.3905 -14.3905 -13.3622 -13.3622 -13.3554 -13.3554 -13.3501 -13.3501 -3.3157 -3.3157 -0.0717 -0.0717 5.1691 5.1691 5.9342 5.9342 7.0018 7.0018 8.8299 8.8299 9.1456 9.1456 10.2632 10.2632 14.9111 14.9111 k = 0.4556 0.2631 0.3490 ( 2394 PWs) bands (ev): -14.3937 -14.3937 -14.3905 -14.3905 -13.3622 -13.3622 -13.3555 -13.3555 -13.3501 -13.3501 -3.3035 -3.3035 -0.0470 -0.0470 5.0292 5.0292 5.8643 5.8643 6.8993 6.8993 8.9320 8.9320 9.2615 9.2615 10.4720 10.4720 14.7646 14.7646 k = 0.4516 0.2607 0.3622 ( 2394 PWs) bands (ev): -14.3936 -14.3936 -14.3906 -14.3906 -13.3621 -13.3621 -13.3556 -13.3556 -13.3500 -13.3500 -3.2903 -3.2903 -0.0202 -0.0202 4.8870 4.8870 5.7958 5.7958 6.8003 6.8003 9.0355 9.0355 9.3811 9.3811 10.6819 10.6819 14.6164 14.6164 k = 0.4476 0.2584 0.3753 ( 2396 PWs) bands (ev): -14.3936 -14.3936 -14.3906 -14.3906 -13.3621 -13.3621 -13.3557 -13.3557 -13.3499 -13.3499 -3.2763 -3.2763 0.0086 0.0086 4.7441 4.7441 5.7286 5.7286 6.7044 6.7044 9.1400 9.1400 9.5032 9.5032 10.8921 10.8921 14.4678 14.4678 k = 0.4435 0.2561 0.3885 ( 2394 PWs) bands (ev): -14.3935 -14.3935 -14.3907 -14.3907 -13.3620 -13.3620 -13.3558 -13.3558 -13.3499 -13.3499 -3.2617 -3.2617 0.0395 0.0395 4.6016 4.6016 5.6627 5.6627 6.6117 6.6117 9.2456 9.2456 9.6269 9.6269 11.1019 11.1019 14.3195 14.3195 k = 0.4395 0.2538 0.4017 ( 2390 PWs) bands (ev): -14.3935 -14.3935 -14.3907 -14.3907 -13.3620 -13.3620 -13.3559 -13.3559 -13.3498 -13.3498 -3.2465 -3.2465 0.0722 0.0722 4.4606 4.4606 5.5980 5.5980 6.5221 6.5221 9.3519 9.3519 9.7515 9.7515 11.3101 11.3101 14.1724 14.1724 k = 0.4355 0.2514 0.4148 ( 2390 PWs) bands (ev): -14.3934 -14.3934 -14.3907 -14.3907 -13.3619 -13.3619 -13.3561 -13.3561 -13.3497 -13.3497 -3.2308 -3.2308 0.1068 0.1068 4.3220 4.3220 5.5348 5.5348 6.4354 6.4354 9.4586 9.4586 9.8764 9.8764 11.5158 11.5158 14.0271 14.0271 k = 0.4315 0.2491 0.4280 ( 2388 PWs) bands (ev): -14.3934 -14.3934 -14.3908 -14.3908 -13.3619 -13.3619 -13.3562 -13.3562 -13.3496 -13.3496 -3.2148 -3.2148 0.1429 0.1429 4.1865 4.1865 5.4729 5.4729 6.3516 6.3516 9.5655 9.5655 10.0008 10.0008 11.7179 11.7179 13.8840 13.8840 k = 0.4274 0.2468 0.4412 ( 2390 PWs) bands (ev): -14.3933 -14.3933 -14.3908 -14.3908 -13.3619 -13.3619 -13.3563 -13.3563 -13.3495 -13.3495 -3.1986 -3.1986 0.1806 0.1806 4.0546 4.0546 5.4127 5.4127 6.2706 6.2706 9.6723 9.6723 10.1243 10.1243 11.9153 11.9153 13.7437 13.7437 k = 0.4234 0.2444 0.4543 ( 2390 PWs) bands (ev): -14.3933 -14.3933 -14.3909 -14.3909 -13.3619 -13.3619 -13.3564 -13.3564 -13.3494 -13.3494 -3.1823 -3.1823 0.2197 0.2197 3.9272 3.9272 5.3541 5.3541 6.1923 6.1923 9.7785 9.7785 10.2462 10.2462 12.1065 12.1065 13.6068 13.6068 k = 0.4194 0.2421 0.4675 ( 2388 PWs) bands (ev): -14.3932 -14.3932 -14.3909 -14.3909 -13.3619 -13.3619 -13.3565 -13.3565 -13.3493 -13.3493 -3.1661 -3.1661 0.2599 0.2599 3.8046 3.8046 5.2972 5.2972 6.1168 6.1168 9.8838 9.8838 10.3660 10.3660 12.2902 12.2902 13.4737 13.4737 k = 0.4153 0.2398 0.4807 ( 2391 PWs) bands (ev): -14.3932 -14.3932 -14.3910 -14.3910 -13.3619 -13.3619 -13.3565 -13.3565 -13.3492 -13.3492 -3.1502 -3.1502 0.3011 0.3011 3.6876 3.6876 5.2421 5.2421 6.0439 6.0439 9.9879 9.9879 10.4830 10.4830 12.4644 12.4644 13.3454 13.3454 k = 0.4113 0.2375 0.4938 ( 2392 PWs) bands (ev): -14.3931 -14.3931 -14.3910 -14.3910 -13.3620 -13.3620 -13.3566 -13.3566 -13.3491 -13.3491 -3.1347 -3.1347 0.3430 0.3430 3.5767 3.5767 5.1889 5.1889 5.9737 5.9737 10.0905 10.0905 10.5965 10.5965 12.6266 12.6266 13.2237 13.2237 k = 0.4073 0.2351 0.5070 ( 2387 PWs) bands (ev): -14.3931 -14.3931 -14.3910 -14.3910 -13.3620 -13.3620 -13.3567 -13.3567 -13.3490 -13.3490 -3.1198 -3.1198 0.3854 0.3854 3.4724 3.4724 5.1377 5.1377 5.9061 5.9061 10.1910 10.1910 10.7060 10.7060 12.7701 12.7701 13.1144 13.1144 k = 0.4032 0.2328 0.5202 ( 2383 PWs) bands (ev): -14.3931 -14.3931 -14.3910 -14.3910 -13.3621 -13.3621 -13.3567 -13.3567 -13.3489 -13.3489 -3.1057 -3.1057 0.4280 0.4280 3.3754 3.3754 5.0885 5.0885 5.8411 5.8411 10.2891 10.2891 10.8107 10.8107 12.8596 12.8596 13.0523 13.0523 k = 0.3992 0.2305 0.5334 ( 2383 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3621 -13.3621 -13.3568 -13.3568 -13.3488 -13.3488 -3.0926 -3.0926 0.4704 0.4704 3.2862 3.2862 5.0413 5.0413 5.7786 5.7786 10.3845 10.3845 10.9098 10.9098 12.8198 12.8198 13.1124 13.1124 k = 0.3952 0.2281 0.5465 ( 2379 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3622 -13.3622 -13.3568 -13.3568 -13.3487 -13.3487 -3.0808 -3.0808 0.5124 0.5124 3.2054 3.2054 4.9963 4.9963 5.7187 5.7187 10.4767 10.4767 11.0027 11.0027 12.7293 12.7293 13.2160 13.2160 k = 0.3911 0.2258 0.5597 ( 2383 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3623 -13.3623 -13.3568 -13.3568 -13.3486 -13.3486 -3.0703 -3.0703 0.5535 0.5535 3.1336 3.1336 4.9534 4.9534 5.6613 5.6613 10.5652 10.5652 11.0885 11.0885 12.6353 12.6353 13.3164 13.3164 k = 0.3871 0.2235 0.5729 ( 2388 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3624 -13.3624 -13.3569 -13.3569 -13.3485 -13.3485 -3.0614 -3.0614 0.5934 0.5934 3.0715 3.0715 4.9127 4.9127 5.6065 5.6065 10.6497 10.6497 11.1664 11.1664 12.5456 12.5456 13.4062 13.4062 k = 0.3831 0.2212 0.5860 ( 2386 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3624 -13.3624 -13.3569 -13.3569 -13.3484 -13.3484 -3.0543 -3.0543 0.6319 0.6319 3.0194 3.0194 4.8742 4.8742 5.5541 5.5541 10.7296 10.7296 11.2356 11.2356 12.4630 12.4630 13.4834 13.4834 k = 0.3790 0.2188 0.5992 ( 2380 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3625 -13.3625 -13.3569 -13.3569 -13.3483 -13.3483 -3.0493 -3.0493 0.6685 0.6685 2.9780 2.9780 4.8380 4.8380 5.5043 5.5043 10.8042 10.8042 11.2954 11.2954 12.3892 12.3892 13.5473 13.5473 k = 0.3750 0.2165 0.6124 ( 2382 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3626 -13.3626 -13.3569 -13.3569 -13.3482 -13.3482 -3.0464 -3.0464 0.7031 0.7031 2.9477 2.9477 4.8041 4.8041 5.4570 5.4570 10.8728 10.8728 11.3452 11.3452 12.3257 12.3257 13.5973 13.5973 k = 0.6250-0.0722 0.4082 ( 2382 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3626 -13.3626 -13.3569 -13.3569 -13.3482 -13.3482 -3.0464 -3.0464 0.7031 0.7031 2.9477 2.9477 4.8041 4.8041 5.4570 5.4570 10.8728 10.8728 11.3452 11.3452 12.3257 12.3257 13.5973 13.5973 k = 0.6181-0.0842 0.4082 ( 2382 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3627 -13.3627 -13.3569 -13.3569 -13.3480 -13.3480 -3.0443 -3.0443 0.7625 0.7625 2.9062 2.9062 4.7486 4.7486 5.3786 5.3786 10.9783 10.9783 11.4121 11.4121 12.2463 12.2463 13.6704 13.6704 k = 0.6111-0.0962 0.4082 ( 2388 PWs) bands (ev): -14.3930 -14.3930 -14.3911 -14.3911 -13.3629 -13.3629 -13.3569 -13.3569 -13.3479 -13.3479 -3.0437 -3.0437 0.8250 0.8250 2.8669 2.8669 4.6952 4.6952 5.3021 5.3021 11.0609 11.0609 11.4608 11.4608 12.2146 12.2146 13.7417 13.7417 k = 0.6042-0.1083 0.4082 ( 2390 PWs) bands (ev): -14.3931 -14.3931 -14.3911 -14.3911 -13.3630 -13.3630 -13.3570 -13.3570 -13.3477 -13.3477 -3.0443 -3.0443 0.8900 0.8900 2.8297 2.8297 4.6437 4.6437 5.2278 5.2278 11.1008 11.1008 11.5094 11.5094 12.2319 12.2319 13.8109 13.8109 k = 0.5972-0.1203 0.4082 ( 2386 PWs) bands (ev): -14.3931 -14.3931 -14.3911 -14.3911 -13.3632 -13.3632 -13.3570 -13.3570 -13.3476 -13.3476 -3.0459 -3.0459 0.9569 0.9569 2.7948 2.7948 4.5942 4.5942 5.1559 5.1559 11.0860 11.0860 11.5795 11.5795 12.2877 12.2877 13.8776 13.8776 k = 0.5903-0.1323 0.4082 ( 2390 PWs) bands (ev): -14.3931 -14.3931 -14.3910 -14.3910 -13.3633 -13.3633 -13.3570 -13.3570 -13.3474 -13.3474 -3.0483 -3.0483 1.0249 1.0249 2.7622 2.7622 4.5466 4.5466 5.0868 5.0868 11.0297 11.0297 11.6712 11.6712 12.3681 12.3681 13.9413 13.9413 k = 0.5833-0.1443 0.4082 ( 2390 PWs) bands (ev): -14.3931 -14.3931 -14.3910 -14.3910 -13.3635 -13.3635 -13.3570 -13.3570 -13.3473 -13.3473 -3.0514 -3.0514 1.0935 1.0935 2.7319 2.7319 4.5008 4.5008 5.0208 5.0208 10.9521 10.9521 11.7740 11.7740 12.4622 12.4622 14.0019 14.0019 k = 0.5764-0.1564 0.4082 ( 2390 PWs) bands (ev): -14.3932 -14.3932 -14.3910 -14.3910 -13.3636 -13.3636 -13.3570 -13.3570 -13.3472 -13.3472 -3.0549 -3.0549 1.1618 1.1618 2.7038 2.7038 4.4568 4.4568 4.9583 4.9583 10.8665 10.8665 11.8803 11.8803 12.5632 12.5632 14.0589 14.0589 k = 0.5694-0.1684 0.4082 ( 2394 PWs) bands (ev): -14.3932 -14.3932 -14.3910 -14.3910 -13.3637 -13.3637 -13.3570 -13.3570 -13.3470 -13.3470 -3.0586 -3.0586 1.2289 1.2289 2.6781 2.6781 4.4146 4.4146 4.8998 4.8998 10.7800 10.7800 11.9858 11.9858 12.6668 12.6668 14.1121 14.1121 k = 0.5625-0.1804 0.4082 ( 2412 PWs) bands (ev): -14.3932 -14.3932 -14.3910 -14.3910 -13.3638 -13.3638 -13.3570 -13.3570 -13.3469 -13.3469 -3.0625 -3.0625 1.2942 1.2942 2.6547 2.6547 4.3742 4.3742 4.8458 4.8458 10.6967 10.6967 12.0876 12.0876 12.7700 12.7700 14.1612 14.1612 k = 0.5556-0.1925 0.4082 ( 2410 PWs) bands (ev): -14.3933 -14.3933 -14.3910 -14.3910 -13.3639 -13.3639 -13.3570 -13.3570 -13.3468 -13.3468 -3.0663 -3.0663 1.3566 1.3566 2.6337 2.6337 4.3358 4.3358 4.7966 4.7966 10.6190 10.6190 12.1840 12.1840 12.8705 12.8705 14.2060 14.2060 k = 0.5486-0.2045 0.4082 ( 2406 PWs) bands (ev): -14.3933 -14.3933 -14.3909 -14.3909 -13.3640 -13.3640 -13.3571 -13.3571 -13.3467 -13.3467 -3.0700 -3.0700 1.4151 1.4151 2.6151 2.6151 4.2996 4.2996 4.7527 4.7527 10.5483 10.5483 12.2732 12.2732 12.9663 12.9663 14.2461 14.2461 k = 0.5417-0.2165 0.4082 ( 2406 PWs) bands (ev): -14.3933 -14.3933 -14.3909 -14.3909 -13.3641 -13.3641 -13.3571 -13.3571 -13.3466 -13.3466 -3.0733 -3.0733 1.4688 1.4688 2.5989 2.5989 4.2662 4.2662 4.7145 4.7145 10.4857 10.4857 12.3538 12.3538 13.0552 13.0552 14.2813 14.2813 k = 0.5347-0.2285 0.4082 ( 2406 PWs) bands (ev): -14.3933 -14.3933 -14.3909 -14.3909 -13.3642 -13.3642 -13.3571 -13.3571 -13.3465 -13.3465 -3.0764 -3.0764 1.5166 1.5166 2.5851 2.5851 4.2361 4.2361 4.6820 4.6820 10.4318 10.4318 12.4244 12.4244 13.1354 13.1354 14.3115 14.3115 k = 0.5278-0.2406 0.4082 ( 2406 PWs) bands (ev): -14.3933 -14.3933 -14.3909 -14.3909 -13.3643 -13.3643 -13.3571 -13.3571 -13.3465 -13.3465 -3.0789 -3.0789 1.5575 1.5575 2.5737 2.5737 4.2100 4.2100 4.6554 4.6554 10.3872 10.3872 12.4841 12.4841 13.2049 13.2049 14.3365 14.3365 k = 0.5208-0.2526 0.4082 ( 2402 PWs) bands (ev): -14.3933 -14.3933 -14.3909 -14.3909 -13.3643 -13.3643 -13.3571 -13.3571 -13.3464 -13.3464 -3.0810 -3.0810 1.5905 1.5905 2.5649 2.5649 4.1887 4.1887 4.6347 4.6347 10.3522 10.3522 12.5316 12.5316 13.2615 13.2615 14.3561 14.3561 k = 0.5139-0.2646 0.4082 ( 2410 PWs) bands (ev): -14.3934 -14.3934 -14.3909 -14.3909 -13.3643 -13.3643 -13.3571 -13.3571 -13.3464 -13.3464 -3.0825 -3.0825 1.6147 1.6147 2.5585 2.5585 4.1729 4.1729 4.6200 4.6200 10.3270 10.3270 12.5662 12.5662 13.3035 13.3035 14.3702 14.3702 k = 0.5069-0.2766 0.4082 ( 2406 PWs) bands (ev): -14.3934 -14.3934 -14.3909 -14.3909 -13.3644 -13.3644 -13.3571 -13.3571 -13.3464 -13.3464 -3.0834 -3.0834 1.6295 1.6295 2.5547 2.5547 4.1631 4.1631 4.6112 4.6112 10.3118 10.3118 12.5872 12.5872 13.3294 13.3294 14.3787 14.3787 k = 0.5000-0.2887 0.4082 ( 2402 PWs) bands (ev): -14.3934 -14.3934 -14.3909 -14.3909 -13.3644 -13.3644 -13.3571 -13.3571 -13.3464 -13.3464 -3.0837 -3.0837 1.6345 1.6345 2.5534 2.5534 4.1598 4.1598 4.6083 4.6083 10.3067 10.3067 12.5943 12.5943 13.3381 13.3381 14.3815 14.3815 Writing output data file SnTe.save init_run : 3.40s CPU 13.50s WALL ( 1 calls) electrons : 125.38s CPU 128.81s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.38s CPU 1.32s WALL ( 1 calls) Called by electrons: c_bands : 125.35s CPU 128.37s WALL ( 1 calls) v_of_rho : 0.08s CPU 0.78s WALL ( 1 calls) v_h : 0.03s CPU 0.04s WALL ( 1 calls) v_xc : 0.05s CPU 0.50s WALL ( 1 calls) newd : 0.39s CPU 0.52s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.05s WALL ( 334 calls) cegterg : 112.39s CPU 113.33s WALL ( 446 calls) Called by sum_band: Called by *egterg: h_psi : 59.22s CPU 63.07s WALL ( 7548 calls) s_psi : 4.84s CPU 5.27s WALL ( 7548 calls) g_psi : 0.08s CPU 0.19s WALL ( 6768 calls) cdiaghg : 34.18s CPU 33.10s WALL ( 7102 calls) cegterg:over : 9.36s CPU 7.82s WALL ( 6768 calls) cegterg:upda : 0.56s CPU 1.77s WALL ( 6768 calls) cegterg:last : 0.87s CPU 1.34s WALL ( 1361 calls) Called by h_psi: h_psi:vloc : 50.16s CPU 53.48s WALL ( 7548 calls) h_psi:vnl : 9.02s CPU 9.41s WALL ( 7548 calls) add_vuspsi : 2.10s CPU 3.63s WALL ( 7548 calls) General routines calbec : 6.90s CPU 5.73s WALL ( 7548 calls) fft : 0.29s CPU 0.93s WALL ( 19 calls) ffts : 0.06s CPU 0.06s WALL ( 4 calls) fftw : 48.00s CPU 50.90s WALL ( 447944 calls) interpolate : 0.12s CPU 0.13s WALL ( 4 calls) davcio : 0.03s CPU 0.60s WALL ( 668 calls) Parallel routines fft_scatter : 32.35s CPU 33.91s WALL ( 447967 calls) PWSCF : 2m37.03s CPU 3m30.07s WALL This run was terminated on: 16:44:55 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=