Program PWSCF v.5.1.1 starts on 12Oct2015 at 4:32: 9 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: ./BPO4.save/ file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 39 22 6 873 378 59 Max 40 23 7 877 396 63 Sum 1889 1091 319 41961 18467 2927 bravais-lattice index = 14 lattice parameter (alat) = 8.5515 a.u. unit-cell volume = 423.5634 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.551525 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.538513 celldm(5)= -0.538513 celldm(6)= 0.077025 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.077025 0.997029 0.000000 ) a(3) = ( -0.538513 -0.498515 0.679329 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.077255 0.736021 ) b(2) = ( 0.000000 1.002980 0.736021 ) b(3) = ( 0.000000 0.000000 1.472042 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /home/autes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 O 6.00 15.99940 O( 1.00) B 3.00 10.81100 B( 1.00) P 5.00 30.97380 P( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 380 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026316 k( 2) = ( 0.0000000 0.0000000 0.0141542), wk = 0.0026316 k( 3) = ( 0.0000000 0.0000000 0.0283085), wk = 0.0026316 k( 4) = ( 0.0000000 0.0000000 0.0424627), wk = 0.0026316 k( 5) = ( 0.0000000 0.0000000 0.0566170), wk = 0.0026316 k( 6) = ( 0.0000000 0.0000000 0.0707712), wk = 0.0026316 k( 7) = ( 0.0000000 0.0000000 0.0849255), wk = 0.0026316 k( 8) = ( 0.0000000 0.0000000 0.0990797), wk = 0.0026316 k( 9) = ( 0.0000000 0.0000000 0.1132340), wk = 0.0026316 k( 10) = ( 0.0000000 0.0000000 0.1273882), wk = 0.0026316 k( 11) = ( 0.0000000 0.0000000 0.1415425), wk = 0.0026316 k( 12) = ( 0.0000000 0.0000000 0.1556967), wk = 0.0026316 k( 13) = ( 0.0000000 0.0000000 0.1698510), wk = 0.0026316 k( 14) = ( 0.0000000 0.0000000 0.1840052), wk = 0.0026316 k( 15) = ( 0.0000000 0.0000000 0.1981595), wk = 0.0026316 k( 16) = ( 0.0000000 0.0000000 0.2123137), wk = 0.0026316 k( 17) = ( 0.0000000 0.0000000 0.2264680), wk = 0.0026316 k( 18) = ( 0.0000000 0.0000000 0.2406222), wk = 0.0026316 k( 19) = ( 0.0000000 0.0000000 0.2547765), wk = 0.0026316 k( 20) = ( 0.0000000 0.0000000 0.2689307), wk = 0.0026316 k( 21) = ( 0.0000000 0.0000000 0.2830850), wk = 0.0026316 k( 22) = ( 0.0000000 0.0000000 0.2972392), wk = 0.0026316 k( 23) = ( 0.0000000 0.0000000 0.3113935), wk = 0.0026316 k( 24) = ( 0.0000000 0.0000000 0.3255477), wk = 0.0026316 k( 25) = ( 0.0000000 0.0000000 0.3397020), wk = 0.0026316 k( 26) = ( 0.0000000 0.0000000 0.3538562), wk = 0.0026316 k( 27) = ( 0.0000000 0.0000000 0.3680104), wk = 0.0026316 k( 28) = ( 0.0000000 0.0000000 0.3821647), wk = 0.0026316 k( 29) = ( 0.0000000 0.0000000 0.3963189), wk = 0.0026316 k( 30) = ( 0.0000000 0.0000000 0.4104732), wk = 0.0026316 k( 31) = ( 0.0000000 0.0000000 0.4246274), wk = 0.0026316 k( 32) = ( 0.0000000 0.0000000 0.4387817), wk = 0.0026316 k( 33) = ( 0.0000000 0.0000000 0.4529359), wk = 0.0026316 k( 34) = ( 0.0000000 0.0000000 0.4670902), wk = 0.0026316 k( 35) = ( 0.0000000 0.0000000 0.4812444), wk = 0.0026316 k( 36) = ( 0.0000000 0.0000000 0.4953987), wk = 0.0026316 k( 37) = ( 0.0000000 0.0000000 0.5095529), wk = 0.0026316 k( 38) = ( 0.0000000 0.0000000 0.5237072), wk = 0.0026316 k( 39) = ( 0.0000000 0.0000000 0.5378614), wk = 0.0026316 k( 40) = ( 0.0000000 0.0000000 0.5520157), wk = 0.0026316 k( 41) = ( 0.0000000 0.0000000 0.5661699), wk = 0.0026316 k( 42) = ( 0.0000000 0.0000000 0.5803242), wk = 0.0026316 k( 43) = ( 0.0000000 0.0000000 0.5944784), wk = 0.0026316 k( 44) = ( 0.0000000 0.0000000 0.6086327), wk = 0.0026316 k( 45) = ( 0.0000000 0.0000000 0.6227869), wk = 0.0026316 k( 46) = ( 0.0000000 0.0000000 0.6369412), wk = 0.0026316 k( 47) = ( 0.0000000 0.0000000 0.6510954), wk = 0.0026316 k( 48) = ( 0.0000000 0.0000000 0.6652497), wk = 0.0026316 k( 49) = ( 0.0000000 0.0000000 0.6794039), wk = 0.0026316 k( 50) = ( 0.0000000 0.0000000 0.6935582), wk = 0.0026316 k( 51) = ( 0.0000000 0.0000000 0.7077124), wk = 0.0026316 k( 52) = ( 0.0000000 0.0000000 0.7218667), wk = 0.0026316 k( 53) = ( 0.0000000 0.0000000 0.7360209), wk = 0.0026316 k( 54) = ( 0.0000000 0.0000000 0.7360209), wk = 0.0026316 k( 55) = ( -0.0097383 0.0105196 0.7360209), wk = 0.0026316 k( 56) = ( -0.0194765 0.0210392 0.7360209), wk = 0.0026316 k( 57) = ( -0.0292148 0.0315588 0.7360209), wk = 0.0026316 k( 58) = ( -0.0389530 0.0420784 0.7360209), wk = 0.0026316 k( 59) = ( -0.0486913 0.0525980 0.7360209), wk = 0.0026316 k( 60) = ( -0.0584295 0.0631176 0.7360209), wk = 0.0026316 k( 61) = ( -0.0681678 0.0736372 0.7360209), wk = 0.0026316 k( 62) = ( -0.0779060 0.0841568 0.7360209), wk = 0.0026316 k( 63) = ( -0.0876443 0.0946764 0.7360209), wk = 0.0026316 k( 64) = ( -0.0973825 0.1051960 0.7360209), wk = 0.0026316 k( 65) = ( -0.1071208 0.1157156 0.7360209), wk = 0.0026316 k( 66) = ( -0.1168590 0.1262352 0.7360209), wk = 0.0026316 k( 67) = ( -0.1265973 0.1367548 0.7360209), wk = 0.0026316 k( 68) = ( -0.1363355 0.1472744 0.7360209), wk = 0.0026316 k( 69) = ( -0.1460738 0.1577940 0.7360209), wk = 0.0026316 k( 70) = ( -0.1558121 0.1683136 0.7360209), wk = 0.0026316 k( 71) = ( -0.1655503 0.1788332 0.7360209), wk = 0.0026316 k( 72) = ( -0.1752886 0.1893528 0.7360209), wk = 0.0026316 k( 73) = ( -0.1850268 0.1998724 0.7360209), wk = 0.0026316 k( 74) = ( -0.1947651 0.2103920 0.7360209), wk = 0.0026316 k( 75) = ( -0.2045033 0.2209116 0.7360209), wk = 0.0026316 k( 76) = ( -0.2142416 0.2314312 0.7360209), wk = 0.0026316 k( 77) = ( -0.2142416 0.2314312 0.7360209), wk = 0.0026316 k( 78) = ( -0.2210454 0.2387809 0.7260055), wk = 0.0026316 k( 79) = ( -0.2278491 0.2461305 0.7159900), wk = 0.0026316 k( 80) = ( -0.2346529 0.2534802 0.7059746), wk = 0.0026316 k( 81) = ( -0.2414567 0.2608299 0.6959591), wk = 0.0026316 k( 82) = ( -0.2482604 0.2681795 0.6859437), wk = 0.0026316 k( 83) = ( -0.2550642 0.2755292 0.6759283), wk = 0.0026316 k( 84) = ( -0.2618680 0.2828789 0.6659128), wk = 0.0026316 k( 85) = ( -0.2686717 0.2902285 0.6558974), wk = 0.0026316 k( 86) = ( -0.2754755 0.2975782 0.6458820), wk = 0.0026316 k( 87) = ( -0.2822793 0.3049279 0.6358665), wk = 0.0026316 k( 88) = ( -0.2890831 0.3122776 0.6258511), wk = 0.0026316 k( 89) = ( -0.2958868 0.3196272 0.6158357), wk = 0.0026316 k( 90) = ( -0.3026906 0.3269769 0.6058202), wk = 0.0026316 k( 91) = ( -0.3094944 0.3343266 0.5958048), wk = 0.0026316 k( 92) = ( -0.3162982 0.3416763 0.5857893), wk = 0.0026316 k( 93) = ( -0.3231019 0.3490259 0.5757739), wk = 0.0026316 k( 94) = ( -0.3299057 0.3563756 0.5657585), wk = 0.0026316 k( 95) = ( -0.3367095 0.3637253 0.5557430), wk = 0.0026316 k( 96) = ( -0.3435132 0.3710749 0.5457276), wk = 0.0026316 k( 97) = ( -0.3503170 0.3784246 0.5357122), wk = 0.0026316 k( 98) = ( -0.3571208 0.3857743 0.5256967), wk = 0.0026316 k( 99) = ( -0.3571208 0.3857743 0.5256967), wk = 0.0026316 k( 100) = ( -0.3502531 0.3783555 0.5155872), wk = 0.0026316 k( 101) = ( -0.3433854 0.3709368 0.5054776), wk = 0.0026316 k( 102) = ( -0.3365177 0.3635181 0.4953681), wk = 0.0026316 k( 103) = ( -0.3296500 0.3560993 0.4852585), wk = 0.0026316 k( 104) = ( -0.3227822 0.3486806 0.4751490), wk = 0.0026316 k( 105) = ( -0.3159145 0.3412619 0.4650394), wk = 0.0026316 k( 106) = ( -0.3090468 0.3338431 0.4549299), wk = 0.0026316 k( 107) = ( -0.3021791 0.3264244 0.4448203), wk = 0.0026316 k( 108) = ( -0.2953114 0.3190056 0.4347108), wk = 0.0026316 k( 109) = ( -0.2884437 0.3115869 0.4246012), wk = 0.0026316 k( 110) = ( -0.2815760 0.3041682 0.4144917), wk = 0.0026316 k( 111) = ( -0.2747083 0.2967494 0.4043821), wk = 0.0026316 k( 112) = ( -0.2678406 0.2893307 0.3942725), wk = 0.0026316 k( 113) = ( -0.2609729 0.2819120 0.3841630), wk = 0.0026316 k( 114) = ( -0.2541052 0.2744932 0.3740534), wk = 0.0026316 k( 115) = ( -0.2472375 0.2670745 0.3639439), wk = 0.0026316 k( 116) = ( -0.2403698 0.2596558 0.3538343), wk = 0.0026316 k( 117) = ( -0.2335020 0.2522370 0.3437248), wk = 0.0026316 k( 118) = ( -0.2266344 0.2448183 0.3336152), wk = 0.0026316 k( 119) = ( -0.2197666 0.2373996 0.3235057), wk = 0.0026316 k( 120) = ( -0.2128989 0.2299808 0.3133961), wk = 0.0026316 k( 121) = ( -0.2060312 0.2225621 0.3032866), wk = 0.0026316 k( 122) = ( -0.1991635 0.2151433 0.2931770), wk = 0.0026316 k( 123) = ( -0.1922958 0.2077246 0.2830675), wk = 0.0026316 k( 124) = ( -0.1854281 0.2003059 0.2729579), wk = 0.0026316 k( 125) = ( -0.1785604 0.1928871 0.2628484), wk = 0.0026316 k( 126) = ( -0.1716927 0.1854684 0.2527388), wk = 0.0026316 k( 127) = ( -0.1648250 0.1780497 0.2426293), wk = 0.0026316 k( 128) = ( -0.1579573 0.1706309 0.2325197), wk = 0.0026316 k( 129) = ( -0.1510896 0.1632122 0.2224101), wk = 0.0026316 k( 130) = ( -0.1442219 0.1557935 0.2123006), wk = 0.0026316 k( 131) = ( -0.1373542 0.1483747 0.2021910), wk = 0.0026316 k( 132) = ( -0.1304864 0.1409560 0.1920815), wk = 0.0026316 k( 133) = ( -0.1236187 0.1335372 0.1819719), wk = 0.0026316 k( 134) = ( -0.1167510 0.1261185 0.1718624), wk = 0.0026316 k( 135) = ( -0.1098833 0.1186998 0.1617528), wk = 0.0026316 k( 136) = ( -0.1030156 0.1112810 0.1516433), wk = 0.0026316 k( 137) = ( -0.0961479 0.1038623 0.1415337), wk = 0.0026316 k( 138) = ( -0.0892802 0.0964436 0.1314242), wk = 0.0026316 k( 139) = ( -0.0824125 0.0890248 0.1213146), wk = 0.0026316 k( 140) = ( -0.0755448 0.0816061 0.1112051), wk = 0.0026316 k( 141) = ( -0.0686771 0.0741874 0.1010955), wk = 0.0026316 k( 142) = ( -0.0618094 0.0667686 0.0909860), wk = 0.0026316 k( 143) = ( -0.0549417 0.0593499 0.0808764), wk = 0.0026316 k( 144) = ( -0.0480739 0.0519311 0.0707669), wk = 0.0026316 k( 145) = ( -0.0412062 0.0445124 0.0606573), wk = 0.0026316 k( 146) = ( -0.0343385 0.0370937 0.0505478), wk = 0.0026316 k( 147) = ( -0.0274708 0.0296749 0.0404382), wk = 0.0026316 k( 148) = ( -0.0206031 0.0222562 0.0303287), wk = 0.0026316 k( 149) = ( -0.0137354 0.0148375 0.0202191), wk = 0.0026316 k( 150) = ( -0.0068677 0.0074187 0.0101096), wk = 0.0026316 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026316 k( 152) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026316 k( 153) = ( 0.0104167 0.0096430 -0.0000000), wk = 0.0026316 k( 154) = ( 0.0208333 0.0192859 -0.0000000), wk = 0.0026316 k( 155) = ( 0.0312500 0.0289289 -0.0000000), wk = 0.0026316 k( 156) = ( 0.0416667 0.0385719 -0.0000000), wk = 0.0026316 k( 157) = ( 0.0520833 0.0482148 -0.0000000), wk = 0.0026316 k( 158) = ( 0.0625000 0.0578578 -0.0000000), wk = 0.0026316 k( 159) = ( 0.0729167 0.0675008 -0.0000000), wk = 0.0026316 k( 160) = ( 0.0833333 0.0771437 -0.0000000), wk = 0.0026316 k( 161) = ( 0.0937500 0.0867867 -0.0000000), wk = 0.0026316 k( 162) = ( 0.1041667 0.0964297 -0.0000000), wk = 0.0026316 k( 163) = ( 0.1145833 0.1060726 -0.0000000), wk = 0.0026316 k( 164) = ( 0.1250000 0.1157156 -0.0000000), wk = 0.0026316 k( 165) = ( 0.1354167 0.1253586 -0.0000000), wk = 0.0026316 k( 166) = ( 0.1458333 0.1350015 -0.0000000), wk = 0.0026316 k( 167) = ( 0.1562500 0.1446445 -0.0000000), wk = 0.0026316 k( 168) = ( 0.1666667 0.1542875 -0.0000000), wk = 0.0026316 k( 169) = ( 0.1770833 0.1639304 -0.0000000), wk = 0.0026316 k( 170) = ( 0.1875000 0.1735734 -0.0000000), wk = 0.0026316 k( 171) = ( 0.1979167 0.1832164 -0.0000000), wk = 0.0026316 k( 172) = ( 0.2083333 0.1928593 -0.0000000), wk = 0.0026316 k( 173) = ( 0.2187500 0.2025023 -0.0000000), wk = 0.0026316 k( 174) = ( 0.2291667 0.2121453 -0.0000000), wk = 0.0026316 k( 175) = ( 0.2395833 0.2217882 -0.0000000), wk = 0.0026316 k( 176) = ( 0.2500000 0.2314312 -0.0000000), wk = 0.0026316 k( 177) = ( 0.2604167 0.2410742 -0.0000000), wk = 0.0026316 k( 178) = ( 0.2708333 0.2507171 -0.0000000), wk = 0.0026316 k( 179) = ( 0.2812500 0.2603601 -0.0000000), wk = 0.0026316 k( 180) = ( 0.2916667 0.2700031 -0.0000000), wk = 0.0026316 k( 181) = ( 0.3020833 0.2796460 -0.0000000), wk = 0.0026316 k( 182) = ( 0.3125000 0.2892890 -0.0000000), wk = 0.0026316 k( 183) = ( 0.3229167 0.2989320 -0.0000000), wk = 0.0026316 k( 184) = ( 0.3333333 0.3085749 -0.0000000), wk = 0.0026316 k( 185) = ( 0.3437500 0.3182179 -0.0000000), wk = 0.0026316 k( 186) = ( 0.3541667 0.3278609 -0.0000000), wk = 0.0026316 k( 187) = ( 0.3645833 0.3375038 -0.0000000), wk = 0.0026316 k( 188) = ( 0.3750000 0.3471468 -0.0000000), wk = 0.0026316 k( 189) = ( 0.3854167 0.3567897 -0.0000000), wk = 0.0026316 k( 190) = ( 0.3958333 0.3664327 -0.0000000), wk = 0.0026316 k( 191) = ( 0.4062500 0.3760757 -0.0000000), wk = 0.0026316 k( 192) = ( 0.4166667 0.3857186 -0.0000000), wk = 0.0026316 k( 193) = ( 0.4270833 0.3953616 -0.0000000), wk = 0.0026316 k( 194) = ( 0.4375000 0.4050046 -0.0000000), wk = 0.0026316 k( 195) = ( 0.4479167 0.4146475 -0.0000000), wk = 0.0026316 k( 196) = ( 0.4583333 0.4242905 -0.0000000), wk = 0.0026316 k( 197) = ( 0.4687500 0.4339335 -0.0000000), wk = 0.0026316 k( 198) = ( 0.4791667 0.4435764 -0.0000000), wk = 0.0026316 k( 199) = ( 0.4895833 0.4532194 -0.0000000), wk = 0.0026316 k( 200) = ( 0.5000000 0.4628624 -0.0000000), wk = 0.0026316 k( 201) = ( 0.5000000 0.4628624 -0.0000000), wk = 0.0026316 k( 202) = ( 0.4931962 0.4702120 0.0100154), wk = 0.0026316 k( 203) = ( 0.4863925 0.4775617 0.0200309), wk = 0.0026316 k( 204) = ( 0.4795887 0.4849114 0.0300463), wk = 0.0026316 k( 205) = ( 0.4727849 0.4922611 0.0400617), wk = 0.0026316 k( 206) = ( 0.4659811 0.4996107 0.0500772), wk = 0.0026316 k( 207) = ( 0.4591774 0.5069604 0.0600926), wk = 0.0026316 k( 208) = ( 0.4523736 0.5143101 0.0701081), wk = 0.0026316 k( 209) = ( 0.4455698 0.5216597 0.0801235), wk = 0.0026316 k( 210) = ( 0.4387661 0.5290094 0.0901389), wk = 0.0026316 k( 211) = ( 0.4319623 0.5363591 0.1001544), wk = 0.0026316 k( 212) = ( 0.4251585 0.5437087 0.1101698), wk = 0.0026316 k( 213) = ( 0.4183547 0.5510584 0.1201852), wk = 0.0026316 k( 214) = ( 0.4115510 0.5584081 0.1302007), wk = 0.0026316 k( 215) = ( 0.4047472 0.5657578 0.1402161), wk = 0.0026316 k( 216) = ( 0.3979434 0.5731074 0.1502316), wk = 0.0026316 k( 217) = ( 0.3911397 0.5804571 0.1602470), wk = 0.0026316 k( 218) = ( 0.3843359 0.5878068 0.1702624), wk = 0.0026316 k( 219) = ( 0.3775321 0.5951564 0.1802779), wk = 0.0026316 k( 220) = ( 0.3707283 0.6025061 0.1902933), wk = 0.0026316 k( 221) = ( 0.3639246 0.6098558 0.2003087), wk = 0.0026316 k( 222) = ( 0.3571208 0.6172055 0.2103242), wk = 0.0026316 k( 223) = ( 0.3571208 0.6172055 0.2103242), wk = 0.0026316 k( 224) = ( 0.3448063 0.6132153 0.2157616), wk = 0.0026316 k( 225) = ( 0.3324918 0.6092251 0.2211991), wk = 0.0026316 k( 226) = ( 0.3201773 0.6052349 0.2266365), wk = 0.0026316 k( 227) = ( 0.3078628 0.6012447 0.2320740), wk = 0.0026316 k( 228) = ( 0.2955482 0.5972545 0.2375115), wk = 0.0026316 k( 229) = ( 0.2832337 0.5932643 0.2429489), wk = 0.0026316 k( 230) = ( 0.2709192 0.5892741 0.2483864), wk = 0.0026316 k( 231) = ( 0.2586047 0.5852839 0.2538238), wk = 0.0026316 k( 232) = ( 0.2462902 0.5812937 0.2592613), wk = 0.0026316 k( 233) = ( 0.2339757 0.5773035 0.2646987), wk = 0.0026316 k( 234) = ( 0.2216612 0.5733133 0.2701362), wk = 0.0026316 k( 235) = ( 0.2093467 0.5693231 0.2755737), wk = 0.0026316 k( 236) = ( 0.1970322 0.5653329 0.2810111), wk = 0.0026316 k( 237) = ( 0.1847177 0.5613428 0.2864486), wk = 0.0026316 k( 238) = ( 0.1724031 0.5573526 0.2918860), wk = 0.0026316 k( 239) = ( 0.1600886 0.5533624 0.2973235), wk = 0.0026316 k( 240) = ( 0.1477741 0.5493722 0.3027610), wk = 0.0026316 k( 241) = ( 0.1354596 0.5453820 0.3081984), wk = 0.0026316 k( 242) = ( 0.1231451 0.5413918 0.3136359), wk = 0.0026316 k( 243) = ( 0.1108306 0.5374016 0.3190733), wk = 0.0026316 k( 244) = ( 0.0985161 0.5334114 0.3245108), wk = 0.0026316 k( 245) = ( 0.0862016 0.5294212 0.3299482), wk = 0.0026316 k( 246) = ( 0.0738871 0.5254310 0.3353857), wk = 0.0026316 k( 247) = ( 0.0615725 0.5214408 0.3408232), wk = 0.0026316 k( 248) = ( 0.0492580 0.5174506 0.3462606), wk = 0.0026316 k( 249) = ( 0.0369435 0.5134604 0.3516981), wk = 0.0026316 k( 250) = ( 0.0246290 0.5094703 0.3571355), wk = 0.0026316 k( 251) = ( 0.0123145 0.5054801 0.3625730), wk = 0.0026316 k( 252) = ( 0.0000000 0.5014899 0.3680104), wk = 0.0026316 k( 253) = ( 0.0000000 0.5014899 0.3680104), wk = 0.0026316 k( 254) = ( 0.0067568 0.4941910 0.3779567), wk = 0.0026316 k( 255) = ( 0.0135135 0.4868921 0.3879029), wk = 0.0026316 k( 256) = ( 0.0202703 0.4795932 0.3978491), wk = 0.0026316 k( 257) = ( 0.0270270 0.4722943 0.4077954), wk = 0.0026316 k( 258) = ( 0.0337838 0.4649955 0.4177416), wk = 0.0026316 k( 259) = ( 0.0405405 0.4576966 0.4276878), wk = 0.0026316 k( 260) = ( 0.0472973 0.4503977 0.4376340), wk = 0.0026316 k( 261) = ( 0.0540540 0.4430988 0.4475803), wk = 0.0026316 k( 262) = ( 0.0608108 0.4357999 0.4575265), wk = 0.0026316 k( 263) = ( 0.0675676 0.4285010 0.4674727), wk = 0.0026316 k( 264) = ( 0.0743243 0.4212022 0.4774190), wk = 0.0026316 k( 265) = ( 0.0810811 0.4139033 0.4873652), wk = 0.0026316 k( 266) = ( 0.0878378 0.4066044 0.4973114), wk = 0.0026316 k( 267) = ( 0.0945946 0.3993055 0.5072576), wk = 0.0026316 k( 268) = ( 0.1013514 0.3920066 0.5172039), wk = 0.0026316 k( 269) = ( 0.1081081 0.3847077 0.5271501), wk = 0.0026316 k( 270) = ( 0.1148649 0.3774089 0.5370963), wk = 0.0026316 k( 271) = ( 0.1216216 0.3701100 0.5470426), wk = 0.0026316 k( 272) = ( 0.1283784 0.3628111 0.5569888), wk = 0.0026316 k( 273) = ( 0.1351351 0.3555122 0.5669350), wk = 0.0026316 k( 274) = ( 0.1418919 0.3482133 0.5768812), wk = 0.0026316 k( 275) = ( 0.1486486 0.3409144 0.5868275), wk = 0.0026316 k( 276) = ( 0.1554054 0.3336155 0.5967737), wk = 0.0026316 k( 277) = ( 0.1621622 0.3263167 0.6067199), wk = 0.0026316 k( 278) = ( 0.1689189 0.3190178 0.6166662), wk = 0.0026316 k( 279) = ( 0.1756757 0.3117189 0.6266124), wk = 0.0026316 k( 280) = ( 0.1824324 0.3044200 0.6365586), wk = 0.0026316 k( 281) = ( 0.1891892 0.2971211 0.6465048), wk = 0.0026316 k( 282) = ( 0.1959460 0.2898222 0.6564511), wk = 0.0026316 k( 283) = ( 0.2027027 0.2825234 0.6663973), wk = 0.0026316 k( 284) = ( 0.2094595 0.2752245 0.6763435), wk = 0.0026316 k( 285) = ( 0.2162162 0.2679256 0.6862898), wk = 0.0026316 k( 286) = ( 0.2229730 0.2606267 0.6962360), wk = 0.0026316 k( 287) = ( 0.2297297 0.2533278 0.7061822), wk = 0.0026316 k( 288) = ( 0.2364865 0.2460289 0.7161284), wk = 0.0026316 k( 289) = ( 0.2432432 0.2387301 0.7260747), wk = 0.0026316 k( 290) = ( 0.2500000 0.2314312 0.7360209), wk = 0.0026316 k( 291) = ( 0.2500000 0.2314312 0.7360209), wk = 0.0026316 k( 292) = ( 0.2575758 0.2384443 0.7264641), wk = 0.0026316 k( 293) = ( 0.2651515 0.2454573 0.7169074), wk = 0.0026316 k( 294) = ( 0.2727273 0.2524704 0.7073507), wk = 0.0026316 k( 295) = ( 0.2803030 0.2594835 0.6977939), wk = 0.0026316 k( 296) = ( 0.2878788 0.2664965 0.6882372), wk = 0.0026316 k( 297) = ( 0.2954545 0.2735096 0.6786804), wk = 0.0026316 k( 298) = ( 0.3030303 0.2805226 0.6691237), wk = 0.0026316 k( 299) = ( 0.3106061 0.2875357 0.6595669), wk = 0.0026316 k( 300) = ( 0.3181818 0.2945488 0.6500102), wk = 0.0026316 k( 301) = ( 0.3257576 0.3015619 0.6404535), wk = 0.0026316 k( 302) = ( 0.3333333 0.3085749 0.6308967), wk = 0.0026316 k( 303) = ( 0.3409091 0.3155880 0.6213400), wk = 0.0026316 k( 304) = ( 0.3484849 0.3226010 0.6117832), wk = 0.0026316 k( 305) = ( 0.3560606 0.3296141 0.6022265), wk = 0.0026316 k( 306) = ( 0.3636364 0.3366272 0.5926697), wk = 0.0026316 k( 307) = ( 0.3712121 0.3436402 0.5831130), wk = 0.0026316 k( 308) = ( 0.3787879 0.3506533 0.5735562), wk = 0.0026316 k( 309) = ( 0.3863636 0.3576664 0.5639995), wk = 0.0026316 k( 310) = ( 0.3939394 0.3646794 0.5544428), wk = 0.0026316 k( 311) = ( 0.4015151 0.3716925 0.5448860), wk = 0.0026316 k( 312) = ( 0.4090909 0.3787056 0.5353293), wk = 0.0026316 k( 313) = ( 0.4166667 0.3857186 0.5257725), wk = 0.0026316 k( 314) = ( 0.4242424 0.3927317 0.5162158), wk = 0.0026316 k( 315) = ( 0.4318182 0.3997448 0.5066590), wk = 0.0026316 k( 316) = ( 0.4393939 0.4067578 0.4971023), wk = 0.0026316 k( 317) = ( 0.4469697 0.4137709 0.4875456), wk = 0.0026316 k( 318) = ( 0.4545455 0.4207840 0.4779888), wk = 0.0026316 k( 319) = ( 0.4621212 0.4277970 0.4684321), wk = 0.0026316 k( 320) = ( 0.4696970 0.4348101 0.4588753), wk = 0.0026316 k( 321) = ( 0.4772727 0.4418232 0.4493186), wk = 0.0026316 k( 322) = ( 0.4848485 0.4488362 0.4397618), wk = 0.0026316 k( 323) = ( 0.4924242 0.4558493 0.4302051), wk = 0.0026316 k( 324) = ( 0.5000000 0.4628624 0.4206483), wk = 0.0026316 k( 325) = ( 0.5000000 0.4628624 0.4206483), wk = 0.0026316 k( 326) = ( 0.5000000 0.4628624 0.4066267), wk = 0.0026316 k( 327) = ( 0.5000000 0.4628624 0.3926051), wk = 0.0026316 k( 328) = ( 0.5000000 0.4628624 0.3785835), wk = 0.0026316 k( 329) = ( 0.5000000 0.4628624 0.3645619), wk = 0.0026316 k( 330) = ( 0.5000000 0.4628624 0.3505403), wk = 0.0026316 k( 331) = ( 0.5000000 0.4628624 0.3365187), wk = 0.0026316 k( 332) = ( 0.5000000 0.4628624 0.3224971), wk = 0.0026316 k( 333) = ( 0.5000000 0.4628624 0.3084755), wk = 0.0026316 k( 334) = ( 0.5000000 0.4628624 0.2944538), wk = 0.0026316 k( 335) = ( 0.5000000 0.4628624 0.2804322), wk = 0.0026316 k( 336) = ( 0.5000000 0.4628624 0.2664106), wk = 0.0026316 k( 337) = ( 0.5000000 0.4628624 0.2523890), wk = 0.0026316 k( 338) = ( 0.5000000 0.4628624 0.2383674), wk = 0.0026316 k( 339) = ( 0.5000000 0.4628624 0.2243458), wk = 0.0026316 k( 340) = ( 0.5000000 0.4628624 0.2103242), wk = 0.0026316 k( 341) = ( 0.5000000 0.4628624 0.1963026), wk = 0.0026316 k( 342) = ( 0.5000000 0.4628624 0.1822809), wk = 0.0026316 k( 343) = ( 0.5000000 0.4628624 0.1682593), wk = 0.0026316 k( 344) = ( 0.5000000 0.4628624 0.1542377), wk = 0.0026316 k( 345) = ( 0.5000000 0.4628624 0.1402161), wk = 0.0026316 k( 346) = ( 0.5000000 0.4628624 0.1261945), wk = 0.0026316 k( 347) = ( 0.5000000 0.4628624 0.1121729), wk = 0.0026316 k( 348) = ( 0.5000000 0.4628624 0.0981513), wk = 0.0026316 k( 349) = ( 0.5000000 0.4628624 0.0841297), wk = 0.0026316 k( 350) = ( 0.5000000 0.4628624 0.0701081), wk = 0.0026316 k( 351) = ( 0.5000000 0.4628624 0.0560864), wk = 0.0026316 k( 352) = ( 0.5000000 0.4628624 0.0420648), wk = 0.0026316 k( 353) = ( 0.5000000 0.4628624 0.0280432), wk = 0.0026316 k( 354) = ( 0.5000000 0.4628624 0.0140216), wk = 0.0026316 k( 355) = ( 0.5000000 0.4628624 -0.0000000), wk = 0.0026316 k( 356) = ( 0.0000000 0.0000000 0.7360209), wk = 0.0026316 k( 357) = ( 0.0104167 0.0096430 0.7360209), wk = 0.0026316 k( 358) = ( 0.0208333 0.0192859 0.7360209), wk = 0.0026316 k( 359) = ( 0.0312500 0.0289289 0.7360209), wk = 0.0026316 k( 360) = ( 0.0416667 0.0385719 0.7360209), wk = 0.0026316 k( 361) = ( 0.0520833 0.0482148 0.7360209), wk = 0.0026316 k( 362) = ( 0.0625000 0.0578578 0.7360209), wk = 0.0026316 k( 363) = ( 0.0729167 0.0675008 0.7360209), wk = 0.0026316 k( 364) = ( 0.0833333 0.0771437 0.7360209), wk = 0.0026316 k( 365) = ( 0.0937500 0.0867867 0.7360209), wk = 0.0026316 k( 366) = ( 0.1041667 0.0964297 0.7360209), wk = 0.0026316 k( 367) = ( 0.1145833 0.1060726 0.7360209), wk = 0.0026316 k( 368) = ( 0.1250000 0.1157156 0.7360209), wk = 0.0026316 k( 369) = ( 0.1354167 0.1253586 0.7360209), wk = 0.0026316 k( 370) = ( 0.1458333 0.1350015 0.7360209), wk = 0.0026316 k( 371) = ( 0.1562500 0.1446445 0.7360209), wk = 0.0026316 k( 372) = ( 0.1666667 0.1542875 0.7360209), wk = 0.0026316 k( 373) = ( 0.1770833 0.1639304 0.7360209), wk = 0.0026316 k( 374) = ( 0.1875000 0.1735734 0.7360209), wk = 0.0026316 k( 375) = ( 0.1979167 0.1832164 0.7360209), wk = 0.0026316 k( 376) = ( 0.2083333 0.1928593 0.7360209), wk = 0.0026316 k( 377) = ( 0.2187500 0.2025023 0.7360209), wk = 0.0026316 k( 378) = ( 0.2291667 0.2121453 0.7360209), wk = 0.0026316 k( 379) = ( 0.2395833 0.2217882 0.7360209), wk = 0.0026316 k( 380) = ( 0.2500000 0.2314312 0.7360209), wk = 0.0026316 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026316 k( 2) = ( 0.0000000 0.0000000 0.0096154), wk = 0.0026316 k( 3) = ( 0.0000000 0.0000000 0.0192308), wk = 0.0026316 k( 4) = ( 0.0000000 0.0000000 0.0288462), wk = 0.0026316 k( 5) = ( 0.0000000 0.0000000 0.0384615), wk = 0.0026316 k( 6) = ( 0.0000000 0.0000000 0.0480769), wk = 0.0026316 k( 7) = ( 0.0000000 0.0000000 0.0576923), wk = 0.0026316 k( 8) = ( 0.0000000 0.0000000 0.0673077), wk = 0.0026316 k( 9) = ( 0.0000000 0.0000000 0.0769231), wk = 0.0026316 k( 10) = ( 0.0000000 0.0000000 0.0865385), wk = 0.0026316 k( 11) = ( 0.0000000 0.0000000 0.0961538), wk = 0.0026316 k( 12) = ( 0.0000000 0.0000000 0.1057692), wk = 0.0026316 k( 13) = ( 0.0000000 0.0000000 0.1153846), wk = 0.0026316 k( 14) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0026316 k( 15) = ( 0.0000000 0.0000000 0.1346154), wk = 0.0026316 k( 16) = ( 0.0000000 0.0000000 0.1442308), wk = 0.0026316 k( 17) = ( 0.0000000 0.0000000 0.1538461), wk = 0.0026316 k( 18) = ( 0.0000000 0.0000000 0.1634615), wk = 0.0026316 k( 19) = ( 0.0000000 0.0000000 0.1730769), wk = 0.0026316 k( 20) = ( 0.0000000 0.0000000 0.1826923), wk = 0.0026316 k( 21) = ( 0.0000000 0.0000000 0.1923077), wk = 0.0026316 k( 22) = ( 0.0000000 0.0000000 0.2019231), wk = 0.0026316 k( 23) = ( 0.0000000 0.0000000 0.2115385), wk = 0.0026316 k( 24) = ( 0.0000000 0.0000000 0.2211539), wk = 0.0026316 k( 25) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0026316 k( 26) = ( 0.0000000 0.0000000 0.2403846), wk = 0.0026316 k( 27) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0026316 k( 28) = ( 0.0000000 0.0000000 0.2596154), wk = 0.0026316 k( 29) = ( 0.0000000 0.0000000 0.2692308), wk = 0.0026316 k( 30) = ( 0.0000000 0.0000000 0.2788462), wk = 0.0026316 k( 31) = ( 0.0000000 0.0000000 0.2884615), wk = 0.0026316 k( 32) = ( 0.0000000 0.0000000 0.2980769), wk = 0.0026316 k( 33) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0026316 k( 34) = ( 0.0000000 0.0000000 0.3173077), wk = 0.0026316 k( 35) = ( 0.0000000 0.0000000 0.3269231), wk = 0.0026316 k( 36) = ( 0.0000000 0.0000000 0.3365385), wk = 0.0026316 k( 37) = ( 0.0000000 0.0000000 0.3461539), wk = 0.0026316 k( 38) = ( 0.0000000 0.0000000 0.3557692), wk = 0.0026316 k( 39) = ( 0.0000000 0.0000000 0.3653846), wk = 0.0026316 k( 40) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0026316 k( 41) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0026316 k( 42) = ( 0.0000000 0.0000000 0.3942308), wk = 0.0026316 k( 43) = ( 0.0000000 0.0000000 0.4038462), wk = 0.0026316 k( 44) = ( 0.0000000 0.0000000 0.4134615), wk = 0.0026316 k( 45) = ( 0.0000000 0.0000000 0.4230769), wk = 0.0026316 k( 46) = ( 0.0000000 0.0000000 0.4326923), wk = 0.0026316 k( 47) = ( 0.0000000 0.0000000 0.4423077), wk = 0.0026316 k( 48) = ( 0.0000000 0.0000000 0.4519231), wk = 0.0026316 k( 49) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0026316 k( 50) = ( 0.0000000 0.0000000 0.4711538), wk = 0.0026316 k( 51) = ( 0.0000000 0.0000000 0.4807692), wk = 0.0026316 k( 52) = ( 0.0000000 0.0000000 0.4903846), wk = 0.0026316 k( 53) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026316 k( 54) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026316 k( 55) = ( -0.0097383 0.0097382 0.5000000), wk = 0.0026316 k( 56) = ( -0.0194765 0.0194765 0.5000000), wk = 0.0026316 k( 57) = ( -0.0292148 0.0292148 0.5000000), wk = 0.0026316 k( 58) = ( -0.0389530 0.0389530 0.5000000), wk = 0.0026316 k( 59) = ( -0.0486913 0.0486913 0.5000000), wk = 0.0026316 k( 60) = ( -0.0584295 0.0584295 0.5000000), wk = 0.0026316 k( 61) = ( -0.0681678 0.0681678 0.5000000), wk = 0.0026316 k( 62) = ( -0.0779060 0.0779060 0.5000000), wk = 0.0026316 k( 63) = ( -0.0876443 0.0876443 0.5000000), wk = 0.0026316 k( 64) = ( -0.0973825 0.0973825 0.5000000), wk = 0.0026316 k( 65) = ( -0.1071208 0.1071208 0.5000000), wk = 0.0026316 k( 66) = ( -0.1168590 0.1168590 0.5000000), wk = 0.0026316 k( 67) = ( -0.1265973 0.1265973 0.5000000), wk = 0.0026316 k( 68) = ( -0.1363355 0.1363356 0.5000000), wk = 0.0026316 k( 69) = ( -0.1460738 0.1460738 0.5000000), wk = 0.0026316 k( 70) = ( -0.1558121 0.1558121 0.5000000), wk = 0.0026316 k( 71) = ( -0.1655503 0.1655503 0.5000000), wk = 0.0026316 k( 72) = ( -0.1752886 0.1752886 0.5000000), wk = 0.0026316 k( 73) = ( -0.1850268 0.1850268 0.5000000), wk = 0.0026316 k( 74) = ( -0.1947651 0.1947651 0.5000000), wk = 0.0026316 k( 75) = ( -0.2045033 0.2045033 0.5000000), wk = 0.0026316 k( 76) = ( -0.2142416 0.2142416 0.5000000), wk = 0.0026316 k( 77) = ( -0.2142416 0.2142416 0.5000000), wk = 0.0026316 k( 78) = ( -0.2210454 0.2210454 0.4931962), wk = 0.0026316 k( 79) = ( -0.2278491 0.2278491 0.4863925), wk = 0.0026316 k( 80) = ( -0.2346529 0.2346529 0.4795887), wk = 0.0026316 k( 81) = ( -0.2414567 0.2414567 0.4727849), wk = 0.0026316 k( 82) = ( -0.2482604 0.2482604 0.4659811), wk = 0.0026316 k( 83) = ( -0.2550642 0.2550642 0.4591774), wk = 0.0026316 k( 84) = ( -0.2618680 0.2618680 0.4523736), wk = 0.0026316 k( 85) = ( -0.2686717 0.2686717 0.4455698), wk = 0.0026316 k( 86) = ( -0.2754755 0.2754755 0.4387661), wk = 0.0026316 k( 87) = ( -0.2822793 0.2822793 0.4319623), wk = 0.0026316 k( 88) = ( -0.2890831 0.2890831 0.4251585), wk = 0.0026316 k( 89) = ( -0.2958868 0.2958868 0.4183547), wk = 0.0026316 k( 90) = ( -0.3026906 0.3026906 0.4115510), wk = 0.0026316 k( 91) = ( -0.3094944 0.3094944 0.4047472), wk = 0.0026316 k( 92) = ( -0.3162982 0.3162982 0.3979434), wk = 0.0026316 k( 93) = ( -0.3231019 0.3231019 0.3911397), wk = 0.0026316 k( 94) = ( -0.3299057 0.3299057 0.3843359), wk = 0.0026316 k( 95) = ( -0.3367095 0.3367095 0.3775321), wk = 0.0026316 k( 96) = ( -0.3435132 0.3435132 0.3707283), wk = 0.0026316 k( 97) = ( -0.3503170 0.3503170 0.3639246), wk = 0.0026316 k( 98) = ( -0.3571208 0.3571208 0.3571208), wk = 0.0026316 k( 99) = ( -0.3571208 0.3571208 0.3571208), wk = 0.0026316 k( 100) = ( -0.3502531 0.3502531 0.3502531), wk = 0.0026316 k( 101) = ( -0.3433854 0.3433854 0.3433854), wk = 0.0026316 k( 102) = ( -0.3365177 0.3365177 0.3365177), wk = 0.0026316 k( 103) = ( -0.3296500 0.3296500 0.3296500), wk = 0.0026316 k( 104) = ( -0.3227822 0.3227823 0.3227822), wk = 0.0026316 k( 105) = ( -0.3159145 0.3159145 0.3159145), wk = 0.0026316 k( 106) = ( -0.3090468 0.3090468 0.3090468), wk = 0.0026316 k( 107) = ( -0.3021791 0.3021791 0.3021791), wk = 0.0026316 k( 108) = ( -0.2953114 0.2953114 0.2953114), wk = 0.0026316 k( 109) = ( -0.2884437 0.2884437 0.2884437), wk = 0.0026316 k( 110) = ( -0.2815760 0.2815760 0.2815760), wk = 0.0026316 k( 111) = ( -0.2747083 0.2747083 0.2747083), wk = 0.0026316 k( 112) = ( -0.2678406 0.2678406 0.2678406), wk = 0.0026316 k( 113) = ( -0.2609729 0.2609729 0.2609729), wk = 0.0026316 k( 114) = ( -0.2541052 0.2541052 0.2541052), wk = 0.0026316 k( 115) = ( -0.2472375 0.2472375 0.2472375), wk = 0.0026316 k( 116) = ( -0.2403698 0.2403698 0.2403698), wk = 0.0026316 k( 117) = ( -0.2335020 0.2335021 0.2335020), wk = 0.0026316 k( 118) = ( -0.2266344 0.2266344 0.2266344), wk = 0.0026316 k( 119) = ( -0.2197666 0.2197666 0.2197666), wk = 0.0026316 k( 120) = ( -0.2128989 0.2128989 0.2128989), wk = 0.0026316 k( 121) = ( -0.2060312 0.2060312 0.2060312), wk = 0.0026316 k( 122) = ( -0.1991635 0.1991635 0.1991635), wk = 0.0026316 k( 123) = ( -0.1922958 0.1922958 0.1922958), wk = 0.0026316 k( 124) = ( -0.1854281 0.1854281 0.1854281), wk = 0.0026316 k( 125) = ( -0.1785604 0.1785604 0.1785604), wk = 0.0026316 k( 126) = ( -0.1716927 0.1716927 0.1716927), wk = 0.0026316 k( 127) = ( -0.1648250 0.1648250 0.1648250), wk = 0.0026316 k( 128) = ( -0.1579573 0.1579573 0.1579573), wk = 0.0026316 k( 129) = ( -0.1510896 0.1510896 0.1510896), wk = 0.0026316 k( 130) = ( -0.1442219 0.1442219 0.1442219), wk = 0.0026316 k( 131) = ( -0.1373542 0.1373542 0.1373542), wk = 0.0026316 k( 132) = ( -0.1304864 0.1304864 0.1304864), wk = 0.0026316 k( 133) = ( -0.1236187 0.1236187 0.1236187), wk = 0.0026316 k( 134) = ( -0.1167510 0.1167510 0.1167510), wk = 0.0026316 k( 135) = ( -0.1098833 0.1098833 0.1098833), wk = 0.0026316 k( 136) = ( -0.1030156 0.1030156 0.1030156), wk = 0.0026316 k( 137) = ( -0.0961479 0.0961479 0.0961479), wk = 0.0026316 k( 138) = ( -0.0892802 0.0892802 0.0892802), wk = 0.0026316 k( 139) = ( -0.0824125 0.0824125 0.0824125), wk = 0.0026316 k( 140) = ( -0.0755448 0.0755448 0.0755448), wk = 0.0026316 k( 141) = ( -0.0686771 0.0686771 0.0686771), wk = 0.0026316 k( 142) = ( -0.0618094 0.0618094 0.0618094), wk = 0.0026316 k( 143) = ( -0.0549417 0.0549417 0.0549417), wk = 0.0026316 k( 144) = ( -0.0480739 0.0480739 0.0480740), wk = 0.0026316 k( 145) = ( -0.0412062 0.0412062 0.0412062), wk = 0.0026316 k( 146) = ( -0.0343385 0.0343385 0.0343385), wk = 0.0026316 k( 147) = ( -0.0274708 0.0274708 0.0274708), wk = 0.0026316 k( 148) = ( -0.0206031 0.0206031 0.0206031), wk = 0.0026316 k( 149) = ( -0.0137354 0.0137354 0.0137354), wk = 0.0026316 k( 150) = ( -0.0068677 0.0068677 0.0068677), wk = 0.0026316 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026316 k( 152) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026316 k( 153) = ( 0.0104167 0.0104167 -0.0104167), wk = 0.0026316 k( 154) = ( 0.0208333 0.0208333 -0.0208333), wk = 0.0026316 k( 155) = ( 0.0312500 0.0312500 -0.0312500), wk = 0.0026316 k( 156) = ( 0.0416667 0.0416667 -0.0416667), wk = 0.0026316 k( 157) = ( 0.0520833 0.0520833 -0.0520833), wk = 0.0026316 k( 158) = ( 0.0625000 0.0625000 -0.0625000), wk = 0.0026316 k( 159) = ( 0.0729167 0.0729167 -0.0729167), wk = 0.0026316 k( 160) = ( 0.0833333 0.0833333 -0.0833333), wk = 0.0026316 k( 161) = ( 0.0937500 0.0937500 -0.0937500), wk = 0.0026316 k( 162) = ( 0.1041667 0.1041667 -0.1041667), wk = 0.0026316 k( 163) = ( 0.1145833 0.1145833 -0.1145833), wk = 0.0026316 k( 164) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0026316 k( 165) = ( 0.1354167 0.1354167 -0.1354167), wk = 0.0026316 k( 166) = ( 0.1458333 0.1458333 -0.1458333), wk = 0.0026316 k( 167) = ( 0.1562500 0.1562500 -0.1562500), wk = 0.0026316 k( 168) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0026316 k( 169) = ( 0.1770833 0.1770833 -0.1770833), wk = 0.0026316 k( 170) = ( 0.1875000 0.1875000 -0.1875000), wk = 0.0026316 k( 171) = ( 0.1979167 0.1979167 -0.1979167), wk = 0.0026316 k( 172) = ( 0.2083333 0.2083333 -0.2083333), wk = 0.0026316 k( 173) = ( 0.2187500 0.2187500 -0.2187500), wk = 0.0026316 k( 174) = ( 0.2291667 0.2291667 -0.2291667), wk = 0.0026316 k( 175) = ( 0.2395833 0.2395833 -0.2395833), wk = 0.0026316 k( 176) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0026316 k( 177) = ( 0.2604167 0.2604167 -0.2604167), wk = 0.0026316 k( 178) = ( 0.2708333 0.2708333 -0.2708333), wk = 0.0026316 k( 179) = ( 0.2812500 0.2812500 -0.2812500), wk = 0.0026316 k( 180) = ( 0.2916667 0.2916667 -0.2916667), wk = 0.0026316 k( 181) = ( 0.3020833 0.3020833 -0.3020833), wk = 0.0026316 k( 182) = ( 0.3125000 0.3125000 -0.3125000), wk = 0.0026316 k( 183) = ( 0.3229167 0.3229167 -0.3229167), wk = 0.0026316 k( 184) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0026316 k( 185) = ( 0.3437500 0.3437500 -0.3437500), wk = 0.0026316 k( 186) = ( 0.3541667 0.3541667 -0.3541667), wk = 0.0026316 k( 187) = ( 0.3645833 0.3645833 -0.3645833), wk = 0.0026316 k( 188) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0026316 k( 189) = ( 0.3854167 0.3854167 -0.3854167), wk = 0.0026316 k( 190) = ( 0.3958333 0.3958333 -0.3958333), wk = 0.0026316 k( 191) = ( 0.4062500 0.4062500 -0.4062500), wk = 0.0026316 k( 192) = ( 0.4166667 0.4166667 -0.4166667), wk = 0.0026316 k( 193) = ( 0.4270833 0.4270833 -0.4270833), wk = 0.0026316 k( 194) = ( 0.4375000 0.4375000 -0.4375000), wk = 0.0026316 k( 195) = ( 0.4479167 0.4479167 -0.4479167), wk = 0.0026316 k( 196) = ( 0.4583333 0.4583333 -0.4583333), wk = 0.0026316 k( 197) = ( 0.4687500 0.4687500 -0.4687500), wk = 0.0026316 k( 198) = ( 0.4791667 0.4791667 -0.4791667), wk = 0.0026316 k( 199) = ( 0.4895833 0.4895833 -0.4895833), wk = 0.0026316 k( 200) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0026316 k( 201) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0026316 k( 202) = ( 0.4931962 0.5068038 -0.4931962), wk = 0.0026316 k( 203) = ( 0.4863925 0.5136075 -0.4863925), wk = 0.0026316 k( 204) = ( 0.4795887 0.5204113 -0.4795887), wk = 0.0026316 k( 205) = ( 0.4727849 0.5272151 -0.4727849), wk = 0.0026316 k( 206) = ( 0.4659811 0.5340189 -0.4659811), wk = 0.0026316 k( 207) = ( 0.4591774 0.5408226 -0.4591774), wk = 0.0026316 k( 208) = ( 0.4523736 0.5476264 -0.4523736), wk = 0.0026316 k( 209) = ( 0.4455698 0.5544302 -0.4455698), wk = 0.0026316 k( 210) = ( 0.4387661 0.5612339 -0.4387660), wk = 0.0026316 k( 211) = ( 0.4319623 0.5680377 -0.4319623), wk = 0.0026316 k( 212) = ( 0.4251585 0.5748415 -0.4251585), wk = 0.0026316 k( 213) = ( 0.4183547 0.5816453 -0.4183547), wk = 0.0026316 k( 214) = ( 0.4115510 0.5884490 -0.4115510), wk = 0.0026316 k( 215) = ( 0.4047472 0.5952528 -0.4047472), wk = 0.0026316 k( 216) = ( 0.3979434 0.6020566 -0.3979434), wk = 0.0026316 k( 217) = ( 0.3911397 0.6088603 -0.3911396), wk = 0.0026316 k( 218) = ( 0.3843359 0.6156641 -0.3843359), wk = 0.0026316 k( 219) = ( 0.3775321 0.6224679 -0.3775321), wk = 0.0026316 k( 220) = ( 0.3707283 0.6292717 -0.3707283), wk = 0.0026316 k( 221) = ( 0.3639246 0.6360754 -0.3639246), wk = 0.0026316 k( 222) = ( 0.3571208 0.6428792 -0.3571208), wk = 0.0026316 k( 223) = ( 0.3571208 0.6428792 -0.3571208), wk = 0.0026316 k( 224) = ( 0.3448063 0.6379523 -0.3448063), wk = 0.0026316 k( 225) = ( 0.3324918 0.6330255 -0.3324918), wk = 0.0026316 k( 226) = ( 0.3201773 0.6280986 -0.3201773), wk = 0.0026316 k( 227) = ( 0.3078628 0.6231717 -0.3078628), wk = 0.0026316 k( 228) = ( 0.2955482 0.6182449 -0.2955482), wk = 0.0026316 k( 229) = ( 0.2832337 0.6133180 -0.2832337), wk = 0.0026316 k( 230) = ( 0.2709192 0.6083911 -0.2709192), wk = 0.0026316 k( 231) = ( 0.2586047 0.6034643 -0.2586047), wk = 0.0026316 k( 232) = ( 0.2462902 0.5985374 -0.2462902), wk = 0.0026316 k( 233) = ( 0.2339757 0.5936105 -0.2339757), wk = 0.0026316 k( 234) = ( 0.2216612 0.5886837 -0.2216612), wk = 0.0026316 k( 235) = ( 0.2093467 0.5837568 -0.2093467), wk = 0.0026316 k( 236) = ( 0.1970322 0.5788299 -0.1970322), wk = 0.0026316 k( 237) = ( 0.1847177 0.5739030 -0.1847177), wk = 0.0026316 k( 238) = ( 0.1724031 0.5689762 -0.1724031), wk = 0.0026316 k( 239) = ( 0.1600886 0.5640493 -0.1600886), wk = 0.0026316 k( 240) = ( 0.1477741 0.5591224 -0.1477741), wk = 0.0026316 k( 241) = ( 0.1354596 0.5541956 -0.1354596), wk = 0.0026316 k( 242) = ( 0.1231451 0.5492687 -0.1231451), wk = 0.0026316 k( 243) = ( 0.1108306 0.5443418 -0.1108306), wk = 0.0026316 k( 244) = ( 0.0985161 0.5394150 -0.0985161), wk = 0.0026316 k( 245) = ( 0.0862016 0.5344881 -0.0862016), wk = 0.0026316 k( 246) = ( 0.0738871 0.5295612 -0.0738871), wk = 0.0026316 k( 247) = ( 0.0615725 0.5246343 -0.0615725), wk = 0.0026316 k( 248) = ( 0.0492580 0.5197075 -0.0492580), wk = 0.0026316 k( 249) = ( 0.0369435 0.5147806 -0.0369435), wk = 0.0026316 k( 250) = ( 0.0246290 0.5098537 -0.0246290), wk = 0.0026316 k( 251) = ( 0.0123145 0.5049269 -0.0123145), wk = 0.0026316 k( 252) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0026316 k( 253) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0026316 k( 254) = ( 0.0067568 0.4932432 0.0067568), wk = 0.0026316 k( 255) = ( 0.0135135 0.4864865 0.0135135), wk = 0.0026316 k( 256) = ( 0.0202703 0.4797297 0.0202703), wk = 0.0026316 k( 257) = ( 0.0270270 0.4729730 0.0270270), wk = 0.0026316 k( 258) = ( 0.0337838 0.4662162 0.0337838), wk = 0.0026316 k( 259) = ( 0.0405405 0.4594595 0.0405405), wk = 0.0026316 k( 260) = ( 0.0472973 0.4527027 0.0472973), wk = 0.0026316 k( 261) = ( 0.0540540 0.4459460 0.0540541), wk = 0.0026316 k( 262) = ( 0.0608108 0.4391892 0.0608108), wk = 0.0026316 k( 263) = ( 0.0675676 0.4324324 0.0675676), wk = 0.0026316 k( 264) = ( 0.0743243 0.4256757 0.0743243), wk = 0.0026316 k( 265) = ( 0.0810811 0.4189189 0.0810811), wk = 0.0026316 k( 266) = ( 0.0878378 0.4121622 0.0878378), wk = 0.0026316 k( 267) = ( 0.0945946 0.4054054 0.0945946), wk = 0.0026316 k( 268) = ( 0.1013514 0.3986487 0.1013514), wk = 0.0026316 k( 269) = ( 0.1081081 0.3918919 0.1081081), wk = 0.0026316 k( 270) = ( 0.1148649 0.3851351 0.1148649), wk = 0.0026316 k( 271) = ( 0.1216216 0.3783784 0.1216216), wk = 0.0026316 k( 272) = ( 0.1283784 0.3716216 0.1283784), wk = 0.0026316 k( 273) = ( 0.1351351 0.3648649 0.1351351), wk = 0.0026316 k( 274) = ( 0.1418919 0.3581081 0.1418919), wk = 0.0026316 k( 275) = ( 0.1486486 0.3513514 0.1486487), wk = 0.0026316 k( 276) = ( 0.1554054 0.3445946 0.1554054), wk = 0.0026316 k( 277) = ( 0.1621622 0.3378378 0.1621622), wk = 0.0026316 k( 278) = ( 0.1689189 0.3310811 0.1689189), wk = 0.0026316 k( 279) = ( 0.1756757 0.3243243 0.1756757), wk = 0.0026316 k( 280) = ( 0.1824324 0.3175676 0.1824324), wk = 0.0026316 k( 281) = ( 0.1891892 0.3108108 0.1891892), wk = 0.0026316 k( 282) = ( 0.1959460 0.3040541 0.1959460), wk = 0.0026316 k( 283) = ( 0.2027027 0.2972973 0.2027027), wk = 0.0026316 k( 284) = ( 0.2094595 0.2905405 0.2094595), wk = 0.0026316 k( 285) = ( 0.2162162 0.2837838 0.2162162), wk = 0.0026316 k( 286) = ( 0.2229730 0.2770270 0.2229730), wk = 0.0026316 k( 287) = ( 0.2297297 0.2702703 0.2297297), wk = 0.0026316 k( 288) = ( 0.2364865 0.2635135 0.2364865), wk = 0.0026316 k( 289) = ( 0.2432432 0.2567568 0.2432432), wk = 0.0026316 k( 290) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026316 k( 291) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026316 k( 292) = ( 0.2575758 0.2575758 0.2359321), wk = 0.0026316 k( 293) = ( 0.2651515 0.2651515 0.2218641), wk = 0.0026316 k( 294) = ( 0.2727273 0.2727273 0.2077962), wk = 0.0026316 k( 295) = ( 0.2803030 0.2803030 0.1937283), wk = 0.0026316 k( 296) = ( 0.2878788 0.2878788 0.1796604), wk = 0.0026316 k( 297) = ( 0.2954545 0.2954545 0.1655924), wk = 0.0026316 k( 298) = ( 0.3030303 0.3030303 0.1515245), wk = 0.0026316 k( 299) = ( 0.3106061 0.3106061 0.1374566), wk = 0.0026316 k( 300) = ( 0.3181818 0.3181818 0.1233887), wk = 0.0026316 k( 301) = ( 0.3257576 0.3257576 0.1093207), wk = 0.0026316 k( 302) = ( 0.3333333 0.3333333 0.0952528), wk = 0.0026316 k( 303) = ( 0.3409091 0.3409091 0.0811849), wk = 0.0026316 k( 304) = ( 0.3484849 0.3484849 0.0671170), wk = 0.0026316 k( 305) = ( 0.3560606 0.3560606 0.0530490), wk = 0.0026316 k( 306) = ( 0.3636364 0.3636364 0.0389811), wk = 0.0026316 k( 307) = ( 0.3712121 0.3712121 0.0249132), wk = 0.0026316 k( 308) = ( 0.3787879 0.3787879 0.0108452), wk = 0.0026316 k( 309) = ( 0.3863636 0.3863636 -0.0032227), wk = 0.0026316 k( 310) = ( 0.3939394 0.3939394 -0.0172906), wk = 0.0026316 k( 311) = ( 0.4015151 0.4015151 -0.0313585), wk = 0.0026316 k( 312) = ( 0.4090909 0.4090909 -0.0454265), wk = 0.0026316 k( 313) = ( 0.4166667 0.4166667 -0.0594944), wk = 0.0026316 k( 314) = ( 0.4242424 0.4242424 -0.0735623), wk = 0.0026316 k( 315) = ( 0.4318182 0.4318182 -0.0876302), wk = 0.0026316 k( 316) = ( 0.4393939 0.4393939 -0.1016982), wk = 0.0026316 k( 317) = ( 0.4469697 0.4469697 -0.1157661), wk = 0.0026316 k( 318) = ( 0.4545455 0.4545455 -0.1298340), wk = 0.0026316 k( 319) = ( 0.4621212 0.4621212 -0.1439019), wk = 0.0026316 k( 320) = ( 0.4696970 0.4696970 -0.1579699), wk = 0.0026316 k( 321) = ( 0.4772727 0.4772727 -0.1720378), wk = 0.0026316 k( 322) = ( 0.4848485 0.4848485 -0.1861057), wk = 0.0026316 k( 323) = ( 0.4924242 0.4924242 -0.2001737), wk = 0.0026316 k( 324) = ( 0.5000000 0.5000000 -0.2142416), wk = 0.0026316 k( 325) = ( 0.5000000 0.5000000 -0.2142416), wk = 0.0026316 k( 326) = ( 0.5000000 0.5000000 -0.2237669), wk = 0.0026316 k( 327) = ( 0.5000000 0.5000000 -0.2332921), wk = 0.0026316 k( 328) = ( 0.5000000 0.5000000 -0.2428174), wk = 0.0026316 k( 329) = ( 0.5000000 0.5000000 -0.2523427), wk = 0.0026316 k( 330) = ( 0.5000000 0.5000000 -0.2618680), wk = 0.0026316 k( 331) = ( 0.5000000 0.5000000 -0.2713933), wk = 0.0026316 k( 332) = ( 0.5000000 0.5000000 -0.2809185), wk = 0.0026316 k( 333) = ( 0.5000000 0.5000000 -0.2904438), wk = 0.0026316 k( 334) = ( 0.5000000 0.5000000 -0.2999691), wk = 0.0026316 k( 335) = ( 0.5000000 0.5000000 -0.3094944), wk = 0.0026316 k( 336) = ( 0.5000000 0.5000000 -0.3190197), wk = 0.0026316 k( 337) = ( 0.5000000 0.5000000 -0.3285449), wk = 0.0026316 k( 338) = ( 0.5000000 0.5000000 -0.3380702), wk = 0.0026316 k( 339) = ( 0.5000000 0.5000000 -0.3475955), wk = 0.0026316 k( 340) = ( 0.5000000 0.5000000 -0.3571208), wk = 0.0026316 k( 341) = ( 0.5000000 0.5000000 -0.3666461), wk = 0.0026316 k( 342) = ( 0.5000000 0.5000000 -0.3761714), wk = 0.0026316 k( 343) = ( 0.5000000 0.5000000 -0.3856966), wk = 0.0026316 k( 344) = ( 0.5000000 0.5000000 -0.3952219), wk = 0.0026316 k( 345) = ( 0.5000000 0.5000000 -0.4047472), wk = 0.0026316 k( 346) = ( 0.5000000 0.5000000 -0.4142725), wk = 0.0026316 k( 347) = ( 0.5000000 0.5000000 -0.4237977), wk = 0.0026316 k( 348) = ( 0.5000000 0.5000000 -0.4333230), wk = 0.0026316 k( 349) = ( 0.5000000 0.5000000 -0.4428483), wk = 0.0026316 k( 350) = ( 0.5000000 0.5000000 -0.4523736), wk = 0.0026316 k( 351) = ( 0.5000000 0.5000000 -0.4618989), wk = 0.0026316 k( 352) = ( 0.5000000 0.5000000 -0.4714242), wk = 0.0026316 k( 353) = ( 0.5000000 0.5000000 -0.4809494), wk = 0.0026316 k( 354) = ( 0.5000000 0.5000000 -0.4904747), wk = 0.0026316 k( 355) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0026316 k( 356) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026316 k( 357) = ( 0.0104167 0.0104167 0.4895833), wk = 0.0026316 k( 358) = ( 0.0208333 0.0208333 0.4791667), wk = 0.0026316 k( 359) = ( 0.0312500 0.0312500 0.4687500), wk = 0.0026316 k( 360) = ( 0.0416667 0.0416667 0.4583333), wk = 0.0026316 k( 361) = ( 0.0520833 0.0520833 0.4479167), wk = 0.0026316 k( 362) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0026316 k( 363) = ( 0.0729167 0.0729167 0.4270833), wk = 0.0026316 k( 364) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0026316 k( 365) = ( 0.0937500 0.0937500 0.4062500), wk = 0.0026316 k( 366) = ( 0.1041667 0.1041667 0.3958333), wk = 0.0026316 k( 367) = ( 0.1145833 0.1145833 0.3854167), wk = 0.0026316 k( 368) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0026316 k( 369) = ( 0.1354167 0.1354167 0.3645833), wk = 0.0026316 k( 370) = ( 0.1458333 0.1458333 0.3541667), wk = 0.0026316 k( 371) = ( 0.1562500 0.1562500 0.3437500), wk = 0.0026316 k( 372) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0026316 k( 373) = ( 0.1770833 0.1770833 0.3229167), wk = 0.0026316 k( 374) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0026316 k( 375) = ( 0.1979167 0.1979167 0.3020833), wk = 0.0026316 k( 376) = ( 0.2083333 0.2083333 0.2916667), wk = 0.0026316 k( 377) = ( 0.2187500 0.2187500 0.2812500), wk = 0.0026316 k( 378) = ( 0.2291667 0.2291667 0.2708333), wk = 0.0026316 k( 379) = ( 0.2395833 0.2395833 0.2604167), wk = 0.0026316 k( 380) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026316 Dense grid: 41961 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 18467 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 102, 40) NL pseudopotentials 0.08 Mb ( 51, 104) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 874) G-vector shells 0.00 Mb ( 419) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 102, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.13 Mb ( 104, 2, 40) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./BPO4.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 43.1 secs Computing kpt #: 2 total cpu time spent up to now is 44.2 secs Computing kpt #: 3 total cpu time spent up to now is 45.3 secs Computing kpt #: 4 total cpu time spent up to now is 46.5 secs Computing kpt #: 5 total cpu time spent up to now is 48.2 secs Computing kpt #: 6 total cpu time spent up to now is 49.4 secs Computing kpt #: 7 total cpu time spent up to now is 50.5 secs Computing kpt #: 8 total cpu time spent up to now is 51.9 secs Computing kpt #: 9 total cpu time spent up to now is 53.1 secs Computing kpt #: 10 total cpu time spent up to now is 54.3 secs Computing kpt #: 11 total cpu time spent up to now is 55.4 secs Computing kpt #: 12 total cpu time spent up to now is 56.6 secs Computing kpt #: 13 total cpu time spent up to now is 57.8 secs Computing kpt #: 14 total cpu time spent up to now is 59.0 secs Computing kpt #: 15 total cpu time spent up to now is 60.1 secs Computing kpt #: 16 total cpu time spent up to now is 61.3 secs Computing kpt #: 17 total cpu time spent up to now is 62.4 secs Computing kpt #: 18 total cpu time spent up to now is 63.6 secs Computing kpt #: 19 total cpu time spent up to now is 64.7 secs Computing kpt #: 20 total cpu time spent up to now is 65.9 secs Computing kpt #: 21 total cpu time spent up to now is 67.1 secs Computing kpt #: 22 total cpu time spent up to now is 68.2 secs Computing kpt #: 23 total cpu time spent up to now is 69.4 secs Computing kpt #: 24 total cpu time spent up to now is 70.5 secs Computing kpt #: 25 total cpu time spent up to now is 71.7 secs Computing kpt #: 26 total cpu time spent up to now is 72.9 secs Computing kpt #: 27 total cpu time spent up to now is 74.0 secs Computing kpt #: 28 total cpu time spent up to now is 75.2 secs Computing kpt #: 29 total cpu time spent up to now is 76.4 secs Computing kpt #: 30 total cpu time spent up to now is 77.6 secs Computing kpt #: 31 total cpu time spent up to now is 78.8 secs Computing kpt #: 32 total cpu time spent up to now is 80.0 secs Computing kpt #: 33 total cpu time spent up to now is 81.2 secs Computing kpt #: 34 total cpu time spent up to now is 82.3 secs Computing kpt #: 35 total cpu time spent up to now is 83.9 secs Computing kpt #: 36 total cpu time spent up to now is 85.0 secs Computing kpt #: 37 total cpu time spent up to now is 86.2 secs Computing kpt #: 38 total cpu time spent up to now is 87.4 secs Computing kpt #: 39 total cpu time spent up to now is 88.6 secs Computing kpt #: 40 total cpu time spent up to now is 89.8 secs Computing kpt #: 41 total cpu time spent up to now is 91.0 secs Computing kpt #: 42 total cpu time spent up to now is 92.2 secs Computing kpt #: 43 total cpu time spent up to now is 93.4 secs Computing kpt #: 44 total cpu time spent up to now is 94.6 secs Computing kpt #: 45 total cpu time spent up to now is 95.7 secs Computing kpt #: 46 total cpu time spent up to now is 96.9 secs Computing kpt #: 47 total cpu time spent up to now is 98.1 secs Computing kpt #: 48 total cpu time spent up to now is 99.3 secs Computing kpt #: 49 total cpu time spent up to now is 100.5 secs Computing kpt #: 50 total cpu time spent up to now is 101.7 secs Computing kpt #: 51 total cpu time spent up to now is 102.8 secs Computing kpt #: 52 total cpu time spent up to now is 104.0 secs Computing kpt #: 53 total cpu time spent up to now is 105.2 secs Computing kpt #: 54 total cpu time spent up to now is 106.3 secs Computing kpt #: 55 total cpu time spent up to now is 107.5 secs Computing kpt #: 56 total cpu time spent up to now is 108.7 secs Computing kpt #: 57 total cpu time spent up to now is 109.9 secs Computing kpt #: 58 total cpu time spent up to now is 111.1 secs Computing kpt #: 59 total cpu time spent up to now is 112.3 secs Computing kpt #: 60 total cpu time spent up to now is 113.6 secs Computing kpt #: 61 total cpu time spent up to now is 114.8 secs Computing kpt #: 62 total cpu time spent up to now is 116.1 secs Computing kpt #: 63 total cpu time spent up to now is 117.2 secs Computing kpt #: 64 total cpu time spent up to now is 118.5 secs Computing kpt #: 65 total cpu time spent up to now is 119.9 secs Computing kpt #: 66 total cpu time spent up to now is 121.1 secs Computing kpt #: 67 total cpu time spent up to now is 122.4 secs Computing kpt #: 68 total cpu time spent up to now is 123.5 secs Computing kpt #: 69 total cpu time spent up to now is 124.7 secs Computing kpt #: 70 total cpu time spent up to now is 125.9 secs Computing kpt #: 71 total cpu time spent up to now is 127.0 secs Computing kpt #: 72 total cpu time spent up to now is 128.2 secs Computing kpt #: 73 total cpu time spent up to now is 129.3 secs Computing kpt #: 74 total cpu time spent up to now is 130.5 secs Computing kpt #: 75 total cpu time spent up to now is 131.7 secs Computing kpt #: 76 total cpu time spent up to now is 132.8 secs Computing kpt #: 77 total cpu time spent up to now is 133.9 secs Computing kpt #: 78 total cpu time spent up to now is 135.0 secs Computing kpt #: 79 total cpu time spent up to now is 136.1 secs Computing kpt #: 80 total cpu time spent up to now is 137.2 secs Computing kpt #: 81 total cpu time spent up to now is 138.3 secs Computing kpt #: 82 total cpu time spent up to now is 139.4 secs Computing kpt #: 83 total cpu time spent up to now is 140.5 secs Computing kpt #: 84 total cpu time spent up to now is 141.6 secs Computing kpt #: 85 total cpu time spent up to now is 142.7 secs Computing kpt #: 86 total cpu time spent up to now is 143.9 secs Computing kpt #: 87 total cpu time spent up to now is 145.0 secs Computing kpt #: 88 total cpu time spent up to now is 146.1 secs Computing kpt #: 89 total cpu time spent up to now is 147.1 secs Computing kpt #: 90 total cpu time spent up to now is 148.2 secs Computing kpt #: 91 total cpu time spent up to now is 149.4 secs Computing kpt #: 92 total cpu time spent up to now is 150.5 secs Computing kpt #: 93 total cpu time spent up to now is 151.6 secs Computing kpt #: 94 total cpu time spent up to now is 152.7 secs Computing kpt #: 95 total cpu time spent up to now is 153.8 secs Computing kpt #: 96 total cpu time spent up to now is 154.9 secs Computing kpt #: 97 total cpu time spent up to now is 156.0 secs Computing kpt #: 98 total cpu time spent up to now is 157.1 secs Computing kpt #: 99 total cpu time spent up to now is 158.2 secs Computing kpt #: 100 total cpu time spent up to now is 159.2 secs Computing kpt #: 101 total cpu time spent up to now is 160.3 secs Computing kpt #: 102 total cpu time spent up to now is 161.4 secs Computing kpt #: 103 total cpu time spent up to now is 162.5 secs Computing kpt #: 104 total cpu time spent up to now is 163.6 secs Computing kpt #: 105 total cpu time spent up to now is 164.7 secs Computing kpt #: 106 total cpu time spent up to now is 165.8 secs Computing kpt #: 107 total cpu time spent up to now is 166.9 secs Computing kpt #: 108 total cpu time spent up to now is 168.0 secs Computing kpt #: 109 total cpu time spent up to now is 169.2 secs Computing kpt #: 110 total cpu time spent up to now is 170.3 secs Computing kpt #: 111 total cpu time spent up to now is 171.4 secs Computing kpt #: 112 total cpu time spent up to 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189.7 secs Computing kpt #: 128 total cpu time spent up to now is 190.9 secs Computing kpt #: 129 total cpu time spent up to now is 192.1 secs Computing kpt #: 130 total cpu time spent up to now is 193.2 secs Computing kpt #: 131 total cpu time spent up to now is 194.4 secs Computing kpt #: 132 total cpu time spent up to now is 195.5 secs Computing kpt #: 133 total cpu time spent up to now is 196.7 secs Computing kpt #: 134 total cpu time spent up to now is 197.9 secs Computing kpt #: 135 total cpu time spent up to now is 199.0 secs Computing kpt #: 136 total cpu time spent up to now is 200.2 secs Computing kpt #: 137 total cpu time spent up to now is 201.3 secs Computing kpt #: 138 total cpu time spent up to now is 202.5 secs Computing kpt #: 139 total cpu time spent up to now is 203.7 secs Computing kpt #: 140 total cpu time spent up to now is 204.8 secs Computing kpt #: 141 total cpu time spent up to now is 206.0 secs Computing kpt #: 142 total cpu time spent up to now is 207.1 secs Computing kpt #: 143 total cpu time spent up to now is 208.3 secs Computing kpt #: 144 total cpu time spent up to now is 209.5 secs Computing kpt #: 145 total cpu time spent up to now is 210.6 secs Computing kpt #: 146 total cpu time spent up to now is 211.7 secs Computing kpt #: 147 total cpu time spent up to now is 212.8 secs Computing kpt #: 148 total cpu time spent up to now is 213.9 secs Computing kpt #: 149 total cpu time spent up to now is 215.0 secs Computing kpt #: 150 total cpu time spent up to now is 216.1 secs Computing kpt #: 151 total cpu time spent up to now is 217.1 secs Computing kpt #: 152 total cpu time spent up to now is 218.3 secs Computing kpt #: 153 total cpu time spent up to now is 219.4 secs Computing kpt #: 154 total cpu time spent up to now is 220.5 secs Computing kpt #: 155 total cpu time spent up to now is 221.6 secs Computing kpt #: 156 total cpu time spent up to now is 222.7 secs Computing kpt #: 157 total cpu time spent up to now is 223.8 secs Computing kpt #: 158 total cpu time spent up to now is 224.8 secs Computing kpt #: 159 total cpu time spent up to now is 225.9 secs Computing kpt #: 160 total cpu time spent up to now is 227.0 secs Computing kpt #: 161 total cpu time spent up to now is 228.1 secs Computing kpt #: 162 total cpu time spent up to now is 229.1 secs Computing kpt #: 163 total cpu time spent up to now is 230.1 secs Computing kpt #: 164 total cpu time spent up to now is 231.2 secs Computing kpt #: 165 total cpu time spent up to now is 232.3 secs Computing kpt #: 166 total cpu time spent up to now is 233.3 secs Computing kpt #: 167 total cpu time spent up to now is 234.3 secs Computing kpt #: 168 total cpu time spent up to now is 236.2 secs Computing kpt #: 169 total cpu time spent up to now is 237.1 secs Computing kpt #: 170 total cpu time spent up to now is 238.1 secs Computing kpt #: 171 total cpu time spent up to now is 239.1 secs Computing kpt #: 172 total cpu time spent up to now is 240.2 secs Computing kpt #: 173 total cpu time spent up to now is 241.2 secs Computing kpt #: 174 total cpu time spent up to now is 242.2 secs Computing kpt #: 175 total cpu time spent up to now is 243.2 secs Computing kpt #: 176 total cpu time spent up to now is 244.2 secs Computing kpt #: 177 total cpu time spent up to now is 245.3 secs Computing kpt #: 178 total cpu time spent up to now is 246.2 secs Computing kpt #: 179 total cpu time spent up to now is 247.2 secs Computing kpt #: 180 total cpu time spent up to now is 248.2 secs Computing kpt #: 181 total cpu time spent up to now is 249.1 secs Computing kpt #: 182 total cpu time spent up to now is 250.1 secs Computing kpt #: 183 total cpu time spent up to now is 251.1 secs Computing kpt #: 184 total cpu time spent up to now is 252.1 secs Computing kpt #: 185 total cpu time spent up to now is 253.4 secs Computing kpt #: 186 total cpu time spent up to now is 254.4 secs Computing kpt #: 187 total cpu time spent up to now is 255.3 secs Computing kpt #: 188 total cpu time spent up to now is 256.4 secs Computing kpt #: 189 total cpu time spent up to now is 257.4 secs Computing kpt #: 190 total cpu time spent up to now is 258.4 secs Computing kpt #: 191 total cpu time spent up to now is 259.4 secs Computing kpt #: 192 total cpu time spent up to now is 260.3 secs Computing kpt #: 193 total cpu time spent up to now is 261.3 secs Computing kpt #: 194 total cpu time spent up to now is 262.3 secs Computing kpt #: 195 total cpu time spent up to now is 263.3 secs Computing kpt #: 196 total cpu time spent up to now is 264.3 secs Computing kpt #: 197 total cpu time spent up to now is 265.2 secs Computing kpt #: 198 total cpu time spent up to now is 266.1 secs Computing kpt #: 199 total cpu time spent up to now is 267.1 secs Computing kpt #: 200 total cpu time spent up to now is 268.0 secs Computing kpt #: 201 total cpu time spent up to now is 269.1 secs Computing kpt #: 202 total cpu time spent up to now is 270.1 secs Computing kpt #: 203 total cpu time spent up to now is 271.0 secs Computing kpt #: 204 total cpu time spent up to now is 271.9 secs Computing kpt #: 205 total cpu time spent up to now is 272.9 secs Computing kpt #: 206 total cpu time spent up to now is 273.8 secs Computing kpt #: 207 total cpu time spent up to now is 274.8 secs Computing kpt #: 208 total cpu time spent up to now is 275.9 secs Computing kpt #: 209 total cpu time spent up to now is 276.8 secs Computing kpt #: 210 total cpu time spent up to now is 277.7 secs Computing kpt #: 211 total cpu time spent up to now is 278.6 secs Computing kpt #: 212 total cpu time spent up to now is 279.7 secs Computing kpt #: 213 total cpu time spent up to now is 280.8 secs Computing kpt #: 214 total cpu time spent up to now is 281.9 secs Computing kpt #: 215 total cpu time spent up to now is 283.0 secs Computing kpt #: 216 total cpu time spent up to now is 284.0 secs Computing kpt #: 217 total cpu time spent up to now is 285.1 secs Computing kpt #: 218 total cpu time spent up to now is 286.2 secs Computing kpt #: 219 total cpu time spent up to now is 287.2 secs Computing kpt #: 220 total cpu time spent up to now is 288.3 secs Computing kpt #: 221 total cpu time spent up to now is 289.6 secs Computing kpt #: 222 total cpu time spent up to now is 290.6 secs Computing kpt #: 223 total cpu time spent up to now is 291.7 secs Computing kpt #: 224 total cpu time spent up to now is 292.8 secs Computing kpt #: 225 total cpu time spent up to now is 293.9 secs Computing kpt #: 226 total cpu time spent up to now is 295.1 secs Computing kpt #: 227 total cpu time spent up to now is 296.2 secs Computing kpt #: 228 total cpu time spent up to now is 297.3 secs Computing kpt #: 229 total cpu time spent up to now is 298.5 secs Computing kpt #: 230 total cpu time spent up to now is 299.6 secs Computing kpt #: 231 total cpu time spent up to now is 300.7 secs Computing kpt #: 232 total cpu time spent up to now is 301.8 secs Computing kpt #: 233 total cpu time spent up to now is 302.9 secs Computing kpt #: 234 total cpu time spent up to now is 304.1 secs Computing kpt #: 235 total cpu time spent up to now is 305.2 secs Computing kpt #: 236 total cpu time spent up to now is 306.3 secs Computing kpt #: 237 total cpu time spent up to now is 307.4 secs Computing kpt #: 238 total cpu time spent up to now is 308.5 secs Computing kpt #: 239 total cpu time spent up to now is 310.4 secs Computing kpt #: 240 total cpu time spent up to now is 311.6 secs Computing kpt #: 241 total cpu time spent up to now is 312.7 secs Computing kpt #: 242 total cpu time spent up to now is 313.8 secs Computing kpt #: 243 total cpu time spent up to now is 315.0 secs Computing kpt #: 244 total cpu time spent up to now is 316.2 secs Computing kpt #: 245 total cpu time spent up to now is 317.4 secs Computing kpt #: 246 total cpu time spent up to now is 318.5 secs Computing kpt #: 247 total cpu time spent up to now is 319.6 secs Computing kpt #: 248 total cpu time spent up to now is 320.8 secs Computing kpt #: 249 total cpu time spent up to now is 321.9 secs Computing kpt #: 250 total cpu time spent up to now is 323.1 secs Computing kpt #: 251 total cpu time spent up to now is 324.2 secs Computing kpt #: 252 total cpu time spent up to now is 325.4 secs Computing kpt #: 253 total cpu time spent up to now is 326.5 secs Computing kpt #: 254 total cpu time spent up to now is 327.6 secs Computing kpt #: 255 total cpu time spent up to now is 328.8 secs Computing kpt #: 256 total cpu time spent up to now is 330.0 secs Computing kpt #: 257 total cpu time spent up to now is 331.1 secs Computing kpt #: 258 total cpu time spent up to now is 332.3 secs Computing kpt #: 259 total cpu time spent up to now is 333.4 secs Computing kpt #: 260 total cpu time spent up to now is 334.6 secs Computing kpt #: 261 total cpu time spent up to now is 335.8 secs Computing kpt #: 262 total cpu time spent up to now is 337.0 secs Computing kpt #: 263 total cpu time spent up to now is 338.1 secs Computing kpt #: 264 total cpu time spent up to now is 339.2 secs Computing kpt #: 265 total cpu time spent up to now is 340.4 secs Computing kpt #: 266 total cpu time spent up to now is 341.7 secs Computing kpt #: 267 total cpu time spent up to now is 342.8 secs Computing kpt #: 268 total cpu time spent up to now is 343.9 secs Computing kpt #: 269 total cpu time spent up to now is 345.0 secs Computing kpt #: 270 total cpu time spent up to now is 346.2 secs Computing kpt #: 271 total cpu time spent up to now is 347.9 secs Computing kpt #: 272 total cpu time spent up to now is 349.2 secs Computing kpt #: 273 total cpu time spent up to now is 350.5 secs Computing kpt #: 274 total cpu time spent up to now is 351.6 secs Computing kpt #: 275 total cpu time spent up to now is 352.7 secs Computing kpt #: 276 total cpu time spent up to now is 353.8 secs Computing kpt #: 277 total cpu time spent up to now is 354.9 secs Computing kpt #: 278 total cpu time spent up to now is 356.0 secs Computing kpt #: 279 total cpu time spent up to now is 357.1 secs Computing kpt #: 280 total cpu time spent up to now is 358.1 secs Computing kpt #: 281 total cpu time spent up to now is 359.2 secs Computing kpt #: 282 total cpu time spent up to now is 360.3 secs Computing kpt #: 283 total cpu time spent up to now is 361.3 secs Computing kpt #: 284 total cpu time spent up to now is 362.4 secs Computing kpt #: 285 total cpu time spent up to now is 363.5 secs Computing kpt #: 286 total cpu time spent up to now is 364.6 secs Computing kpt #: 287 total cpu time spent up to now is 365.7 secs Computing kpt #: 288 total cpu time spent up to now is 366.8 secs Computing kpt #: 289 total cpu time spent up to now is 367.8 secs Computing kpt #: 290 total cpu time spent up to now is 369.0 secs Computing kpt #: 291 total cpu time spent up to now is 370.1 secs Computing kpt #: 292 total cpu time spent up to now is 371.3 secs Computing kpt #: 293 total cpu time spent up to now is 372.3 secs Computing kpt #: 294 total cpu time spent up to now is 373.4 secs Computing kpt #: 295 total cpu time spent up to now is 374.5 secs Computing kpt #: 296 total cpu time spent up to now is 375.5 secs Computing kpt #: 297 total cpu time spent up to now is 376.6 secs Computing kpt #: 298 total cpu time spent up to now is 377.7 secs Computing kpt #: 299 total cpu time spent up to now is 378.8 secs Computing kpt #: 300 total cpu time spent up to now is 379.8 secs Computing kpt #: 301 total cpu time spent up to now is 380.9 secs Computing kpt #: 302 total cpu time spent up to now is 382.0 secs Computing kpt #: 303 total cpu time spent up to now is 383.1 secs Computing kpt #: 304 total cpu time spent up to now is 384.2 secs Computing kpt #: 305 total cpu time spent up to now is 385.3 secs Computing kpt #: 306 total cpu time spent up to now is 386.4 secs Computing kpt #: 307 total cpu time spent up to now is 387.5 secs Computing kpt #: 308 total cpu time spent up to now is 388.6 secs Computing kpt #: 309 total cpu time spent up to now is 389.7 secs Computing kpt #: 310 total cpu time spent up to now is 390.8 secs Computing kpt #: 311 total cpu time spent up to now is 391.9 secs Computing kpt #: 312 total cpu time spent up to now is 393.0 secs Computing kpt #: 313 total cpu time spent up to now is 394.1 secs Computing kpt #: 314 total cpu time spent up to now is 395.2 secs Computing kpt #: 315 total cpu time spent up to now is 396.3 secs Computing kpt #: 316 total cpu time spent up to now is 397.5 secs Computing kpt #: 317 total cpu time spent up to now is 398.6 secs Computing kpt #: 318 total cpu time spent up to now is 399.7 secs Computing kpt #: 319 total cpu time spent up to now is 400.9 secs Computing kpt #: 320 total cpu time spent up to now is 402.0 secs Computing kpt #: 321 total cpu time spent up to now is 403.1 secs Computing kpt #: 322 total cpu time spent up to now is 404.6 secs Computing kpt #: 323 total cpu time spent up to now is 405.7 secs Computing kpt #: 324 total cpu time spent up to now is 406.9 secs Computing kpt #: 325 total cpu time spent up to now is 408.0 secs Computing kpt #: 326 total cpu time spent up to now is 409.1 secs Computing kpt #: 327 total cpu time spent up to now is 410.1 secs Computing kpt #: 328 total cpu time spent up to now is 411.2 secs Computing kpt #: 329 total cpu time spent up to now is 412.3 secs Computing kpt #: 330 total cpu time spent up to now is 413.6 secs Computing kpt #: 331 total cpu time spent up to now is 414.7 secs Computing kpt #: 332 total cpu time spent up to now is 415.8 secs Computing kpt #: 333 total cpu time spent up to now is 416.8 secs Computing kpt #: 334 total cpu time spent up to now is 417.8 secs Computing kpt #: 335 total cpu time spent up to now is 418.9 secs Computing kpt #: 336 total cpu time spent up to now is 420.0 secs Computing kpt #: 337 total cpu time spent up to now is 421.0 secs Computing kpt #: 338 total cpu time spent up to now is 421.9 secs Computing kpt #: 339 total cpu time spent up to now is 422.9 secs Computing kpt #: 340 total cpu time spent up to now is 423.9 secs Computing kpt #: 341 total cpu time spent up to now is 425.0 secs Computing kpt #: 342 total cpu time spent up to now is 426.0 secs Computing kpt #: 343 total cpu time spent up to now is 427.0 secs Computing kpt #: 344 total cpu time spent up to now is 428.1 secs Computing kpt #: 345 total cpu time spent up to now is 428.9 secs Computing kpt #: 346 total cpu time spent up to now is 429.9 secs Computing kpt #: 347 total cpu time spent up to now is 430.9 secs Computing kpt #: 348 total cpu time spent up to now is 431.9 secs Computing kpt #: 349 total cpu time spent up to now is 432.8 secs Computing kpt #: 350 total cpu time spent up to now is 433.8 secs Computing kpt #: 351 total cpu time spent up to now is 434.7 secs Computing kpt #: 352 total cpu time spent up to now is 435.7 secs Computing kpt #: 353 total cpu time spent up to now is 436.7 secs Computing kpt #: 354 total cpu time spent up to now is 437.6 secs Computing kpt #: 355 total cpu time spent up to now is 438.5 secs Computing kpt #: 356 total cpu time spent up to now is 439.6 secs Computing kpt #: 357 total cpu time spent up to now is 440.8 secs Computing kpt #: 358 total cpu time spent up to now is 442.1 secs Computing kpt #: 359 total cpu time spent up to now is 443.3 secs Computing kpt #: 360 total cpu time spent up to now is 444.5 secs Computing kpt #: 361 total cpu time spent up to now is 445.6 secs Computing kpt #: 362 total cpu time spent up to now is 446.8 secs Computing kpt #: 363 total cpu time spent up to now is 447.9 secs Computing kpt #: 364 total cpu time spent up to now is 449.0 secs Computing kpt #: 365 total cpu time spent up to now is 450.2 secs Computing kpt #: 366 total cpu time spent up to now is 451.3 secs Computing kpt #: 367 total cpu time spent up to now is 452.5 secs Computing kpt #: 368 total cpu time spent up to now is 453.6 secs Computing kpt #: 369 total cpu time spent up to now is 454.8 secs Computing kpt #: 370 total cpu time spent up to now is 455.9 secs Computing kpt #: 371 total cpu time spent up to now is 457.0 secs Computing kpt #: 372 total cpu time spent up to now is 458.1 secs Computing kpt #: 373 total cpu time spent up to now is 459.2 secs Computing kpt #: 374 total cpu time spent up to now is 460.3 secs Computing kpt #: 375 total cpu time spent up to now is 461.4 secs Computing kpt #: 376 total cpu time spent up to now is 462.4 secs Computing kpt #: 377 total cpu time spent up to now is 463.5 secs Computing kpt #: 378 total cpu time spent up to now is 464.6 secs Computing kpt #: 379 total cpu time spent up to now is 465.8 secs Computing kpt #: 380 total cpu time spent up to now is 466.9 secs ethr = 3.13E-11, avg # of iterations = 33.6 total cpu time spent up to now is 467.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2301 PWs) bands (ev): -18.3146 -18.3146 -14.9538 -14.9538 -14.9484 -14.9484 -14.7345 -14.7345 -7.8978 -7.8978 -4.1451 -4.1451 -4.1387 -4.1387 -3.4686 -3.4686 -0.3892 -0.3892 0.6320 0.6320 1.3019 1.3019 1.6749 1.6749 1.6984 1.6984 1.8382 1.8382 2.6850 2.6850 2.6943 2.6943 10.5138 10.5138 11.5357 11.5357 13.7754 13.7754 13.8036 13.8036 k = 0.0000 0.0000 0.0142 ( 2301 PWs) bands (ev): -18.3141 -18.3141 -14.9545 -14.9543 -14.9490 -14.9489 -14.7348 -14.7346 -7.8966 -7.8966 -4.1456 -4.1452 -4.1388 -4.1387 -3.4678 -3.4672 -0.3899 -0.3896 0.6324 0.6325 1.3019 1.3022 1.6742 1.6743 1.6977 1.6978 1.8373 1.8373 2.6850 2.6851 2.6942 2.6946 10.5164 10.5164 11.5369 11.5374 13.7743 13.7748 13.8026 13.8028 k = 0.0000 0.0000 0.0283 ( 2299 PWs) bands (ev): -18.3124 -18.3124 -14.9569 -14.9565 -14.9502 -14.9501 -14.7353 -14.7349 -7.8930 -7.8930 -4.1481 -4.1472 -4.1377 -4.1373 -3.4648 -3.4637 -0.3918 -0.3912 0.6340 0.6342 1.3021 1.3027 1.6719 1.6723 1.6958 1.6960 1.8345 1.8346 2.6851 2.6854 2.6942 2.6950 10.5240 10.5241 11.5408 11.5419 13.7715 13.7723 13.8000 13.8005 k = 0.0000 0.0000 0.0425 ( 2303 PWs) bands (ev): -18.3097 -18.3097 -14.9615 -14.9611 -14.9514 -14.9511 -14.7362 -14.7356 -7.8871 -7.8871 -4.1534 -4.1521 -4.1344 -4.1337 -3.4597 -3.4580 -0.3949 -0.3939 0.6366 0.6369 1.3023 1.3034 1.6677 1.6684 1.6932 1.6936 1.8299 1.8301 2.6853 2.6858 2.6945 2.6957 10.5368 10.5368 11.5474 11.5492 13.7665 13.7676 13.7963 13.7971 k = 0.0000 0.0000 0.0566 ( 2303 PWs) bands (ev): -18.3059 -18.3059 -14.9685 -14.9680 -14.9524 -14.9520 -14.7373 -14.7366 -7.8788 -7.8788 -4.1612 -4.1595 -4.1291 -4.1281 -3.4526 -3.4504 -0.3992 -0.3978 0.6403 0.6407 1.3025 1.3039 1.6612 1.6625 1.6905 1.6910 1.8236 1.8240 2.6855 2.6862 2.6952 2.6967 10.5546 10.5546 11.5568 11.5592 13.7590 13.7603 13.7918 13.7931 k = 0.0000 0.0000 0.0708 ( 2297 PWs) bands (ev): -18.3010 -18.3009 -14.9777 -14.9770 -14.9536 -14.9530 -14.7388 -14.7379 -7.8682 -7.8682 -4.1710 -4.1690 -4.1220 -4.1209 -3.4436 -3.4408 -0.4045 -0.4029 0.6451 0.6456 1.3022 1.3040 1.6521 1.6542 1.6881 1.6887 1.8156 1.8164 2.6857 2.6866 2.6962 2.6981 10.5772 10.5773 11.5689 11.5718 13.7485 13.7501 13.7872 13.7890 k = 0.0000 0.0000 0.0849 ( 2299 PWs) bands (ev): -18.2950 -18.2949 -14.9889 -14.9882 -14.9548 -14.9541 -14.7406 -14.7396 -7.8553 -7.8552 -4.1829 -4.1806 -4.1133 -4.1120 -3.4327 -3.4295 -0.4111 -0.4091 0.6509 0.6515 1.3011 1.3034 1.6406 1.6438 1.6859 1.6867 1.8061 1.8076 2.6858 2.6870 2.6976 2.6998 10.6048 10.6049 11.5835 11.5871 13.7351 13.7368 13.7827 13.7851 k = 0.0000 0.0000 0.0991 ( 2297 PWs) bands (ev): -18.2879 -18.2878 -15.0021 -15.0013 -14.9562 -14.9554 -14.7428 -14.7416 -7.8401 -7.8400 -4.1965 -4.1939 -4.1030 -4.1014 -3.4203 -3.4166 -0.4187 -0.4164 0.6578 0.6585 1.2988 1.3015 1.6272 1.6316 1.6838 1.6851 1.7954 1.7978 2.6858 2.6872 2.6996 2.7021 10.6370 10.6371 11.6007 11.6048 13.7189 13.7207 13.7783 13.7814 k = 0.0000 0.0000 0.1132 ( 2301 PWs) bands (ev): -18.2797 -18.2797 -15.0172 -15.0163 -14.9577 -14.9568 -14.7453 -14.7440 -7.8226 -7.8226 -4.2118 -4.2090 -4.0912 -4.0894 -3.4063 -3.4023 -0.4274 -0.4248 0.6658 0.6666 1.2945 1.2978 1.6121 1.6179 1.6816 1.6839 1.7840 1.7875 2.6857 2.6875 2.7020 2.7047 10.6737 10.6738 11.6201 11.6249 13.7000 13.7019 13.7742 13.7779 k = 0.0000 0.0000 0.1274 ( 2307 PWs) bands (ev): -18.2705 -18.2704 -15.0341 -15.0332 -14.9594 -14.9584 -14.7481 -14.7467 -7.8030 -7.8029 -4.2285 -4.2255 -4.0778 -4.0758 -3.3911 -3.3866 -0.4372 -0.4342 0.6749 0.6758 1.2878 1.2916 1.5958 1.6031 1.6788 1.6828 1.7724 1.7776 2.6856 2.6876 2.7049 2.7078 10.7148 10.7149 11.6419 11.6473 13.6788 13.6809 13.7704 13.7747 k = 0.0000 0.0000 0.1415 ( 2307 PWs) bands (ev): -18.2602 -18.2601 -15.0528 -15.0518 -14.9612 -14.9601 -14.7513 -14.7498 -7.7812 -7.7811 -4.2467 -4.2435 -4.0629 -4.0607 -3.3746 -3.3698 -0.4480 -0.4447 0.6850 0.6860 1.2781 1.2824 1.5784 1.5874 1.6751 1.6817 1.7616 1.7689 2.6854 2.6878 2.7081 2.7114 10.7600 10.7602 11.6657 11.6718 13.6554 13.6576 13.7669 13.7719 k = 0.0000 0.0000 0.1557 ( 2305 PWs) bands (ev): -18.2488 -18.2488 -15.0732 -15.0722 -14.9632 -14.9619 -14.7548 -14.7532 -7.7573 -7.7572 -4.2661 -4.2628 -4.0466 -4.0441 -3.3570 -3.3519 -0.4598 -0.4562 0.6961 0.6972 1.2647 1.2694 1.5600 1.5707 1.6699 1.6796 1.7531 1.7627 2.6853 2.6879 2.7118 2.7153 10.8092 10.8094 11.6915 11.6982 13.6302 13.6325 13.7640 13.7696 k = 0.0000 0.0000 0.1699 ( 2309 PWs) bands (ev): -18.2365 -18.2364 -15.0952 -15.0943 -14.9653 -14.9639 -14.7587 -14.7570 -7.7313 -7.7312 -4.2866 -4.2832 -4.0288 -4.0261 -3.3386 -3.3332 -0.4725 -0.4686 0.7082 0.7095 1.2474 1.2524 1.5406 1.5527 1.6628 1.6757 1.7483 1.7602 2.6852 2.6881 2.7158 2.7195 10.8622 10.8624 11.7190 11.7264 13.6032 13.6056 13.7618 13.7681 k = 0.0000 0.0000 0.1840 ( 2305 PWs) bands (ev): -18.2230 -18.2230 -15.1189 -15.1179 -14.9675 -14.9661 -14.7629 -14.7611 -7.7034 -7.7033 -4.3082 -4.3047 -4.0096 -4.0067 -3.3193 -3.3136 -0.4861 -0.4818 0.7213 0.7226 1.2259 1.2312 1.5199 1.5332 1.6541 1.6694 1.7486 1.7619 2.6851 2.6883 2.7202 2.7241 10.9186 10.9189 11.7482 11.7563 13.5747 13.5772 13.7604 13.7674 k = 0.0000 0.0000 0.1982 ( 2309 PWs) bands (ev): -18.2086 -18.2086 -15.1441 -15.1431 -14.9699 -14.9683 -14.7674 -14.7655 -7.6735 -7.6734 -4.3308 -4.3273 -3.9891 -3.9859 -3.2994 -3.2934 -0.5004 -0.4959 0.7353 0.7367 1.2005 1.2057 1.4977 1.5117 1.6442 1.6608 1.7541 1.7678 2.6850 2.6885 2.7248 2.7290 10.9783 10.9786 11.7788 11.7876 13.5449 13.5474 13.7599 13.7677 k = 0.0000 0.0000 0.2123 ( 2309 PWs) bands (ev): -18.1932 -18.1931 -15.1708 -15.1698 -14.9723 -14.9706 -14.7722 -14.7702 -7.6417 -7.6416 -4.3544 -4.3507 -3.9672 -3.9639 -3.2789 -3.2726 -0.5155 -0.5106 0.7500 0.7515 1.1713 1.1763 1.4736 1.4879 1.6339 1.6509 1.7641 1.7775 2.6849 2.6886 2.7297 2.7342 11.0410 11.0414 11.8107 11.8201 13.5140 13.5166 13.7607 13.7692 k = 0.0000 0.0000 0.2265 ( 2307 PWs) bands (ev): -18.1767 -18.1767 -15.1989 -15.1979 -14.9749 -14.9731 -14.7774 -14.7752 -7.6082 -7.6080 -4.3788 -4.3751 -3.9441 -3.9406 -3.2579 -3.2514 -0.5311 -0.5260 0.7655 0.7671 1.1387 1.1433 1.4476 1.4616 1.6238 1.6406 1.7777 1.7907 2.6848 2.6888 2.7349 2.7396 11.1064 11.1068 11.8436 11.8537 13.4822 13.4848 13.7628 13.7721 k = 0.0000 0.0000 0.2406 ( 2315 PWs) bands (ev): -18.1593 -18.1592 -15.2283 -15.2274 -14.9775 -14.9756 -14.7827 -14.7805 -7.5728 -7.5727 -4.4040 -4.4003 -3.9198 -3.9161 -3.2365 -3.2298 -0.5473 -0.5419 0.7816 0.7834 1.1030 1.1071 1.4195 1.4329 1.6142 1.6303 1.7944 1.8069 2.6846 2.6888 2.7403 2.7452 11.1742 11.1747 11.8773 11.8882 13.4496 13.4522 13.7665 13.7765 k = 0.0000 0.0000 0.2548 ( 2319 PWs) bands (ev): -18.1409 -18.1409 -15.2590 -15.2581 -14.9802 -14.9782 -14.7884 -14.7861 -7.5358 -7.5357 -4.4300 -4.4263 -3.8944 -3.8904 -3.2149 -3.2080 -0.5639 -0.5582 0.7983 0.8001 1.0648 1.0683 1.3894 1.4020 1.6050 1.6204 1.8137 1.8257 2.6844 2.6888 2.7459 2.7510 11.2441 11.2447 11.9118 11.9234 13.4166 13.4192 13.7717 13.7825 k = 0.0000 0.0000 0.2689 ( 2319 PWs) bands (ev): -18.1216 -18.1215 -15.2909 -15.2901 -14.9829 -14.9808 -14.7943 -14.7919 -7.4972 -7.4971 -4.4567 -4.4530 -3.8678 -3.8637 -3.1931 -3.1859 -0.5808 -0.5748 0.8152 0.8171 1.0244 1.0272 1.3574 1.3691 1.5964 1.6109 1.8352 1.8467 2.6840 2.6887 2.7516 2.7569 11.3158 11.3165 11.9468 11.9591 13.3833 13.3858 13.7787 13.7903 k = 0.0000 0.0000 0.2831 ( 2319 PWs) bands (ev): -18.1014 -18.1013 -15.3240 -15.3232 -14.9857 -14.9835 -14.8004 -14.7979 -7.4571 -7.4569 -4.4842 -4.4805 -3.8403 -3.8359 -3.1712 -3.1639 -0.5979 -0.5916 0.8323 0.8343 0.9822 0.9842 1.3237 1.3344 1.5885 1.6020 1.8585 1.8697 2.6836 2.6885 2.7574 2.7630 11.3891 11.3899 11.9822 11.9951 13.3498 13.3523 13.7876 13.8000 k = 0.0000 0.0000 0.2972 ( 2323 PWs) bands (ev): -18.0802 -18.0802 -15.3581 -15.3573 -14.9885 -14.9862 -14.8066 -14.8041 -7.4155 -7.4153 -4.5123 -4.5087 -3.8118 -3.8072 -3.1493 -3.1418 -0.6150 -0.6084 0.8492 0.8514 0.9385 0.9399 1.2885 1.2983 1.5812 1.5939 1.8834 1.8943 2.6829 2.6880 2.7633 2.7691 11.4634 11.4643 12.0179 12.0314 13.3164 13.3188 13.7983 13.8115 k = 0.0000 0.0000 0.3114 ( 2315 PWs) bands (ev): -18.0582 -18.0581 -15.3932 -15.3925 -14.9912 -14.9889 -14.8131 -14.8105 -7.3725 -7.3723 -4.5411 -4.5375 -3.7824 -3.7776 -3.1276 -3.1199 -0.6320 -0.6252 0.8651 0.8678 0.8942 0.8952 1.2520 1.2609 1.5747 1.5866 1.9096 1.9204 2.6821 2.6874 2.7692 2.7752 11.5385 11.5396 12.0537 12.0679 13.2832 13.2856 13.8109 13.8248 k = 0.0000 0.0000 0.3255 ( 2315 PWs) bands (ev): -18.0353 -18.0353 -15.4293 -15.4285 -14.9940 -14.9915 -14.8197 -14.8170 -7.3282 -7.3280 -4.5706 -4.5670 -3.7523 -3.7473 -3.1061 -3.0982 -0.6488 -0.6417 0.8464 0.8466 0.8840 0.8856 1.2144 1.2225 1.5690 1.5801 1.9369 1.9476 2.6810 2.6865 2.7751 2.7813 11.6140 11.6152 12.0896 12.1044 13.2504 13.2527 13.8252 13.8400 k = 0.0000 0.0000 0.3397 ( 2315 PWs) bands (ev): -18.0116 -18.0116 -15.4661 -15.4654 -14.9968 -14.9942 -14.8265 -14.8237 -7.2826 -7.2825 -4.6007 -4.5972 -3.7214 -3.7162 -3.0848 -3.0768 -0.6652 -0.6579 0.7996 0.8007 0.8989 0.9009 1.1759 1.1833 1.5645 1.5749 1.9651 1.9757 2.6796 2.6854 2.7810 2.7874 11.6894 11.6908 12.1257 12.1410 13.2182 13.2204 13.8413 13.8568 k = 0.0000 0.0000 0.3539 ( 2315 PWs) bands (ev): -17.9871 -17.9871 -15.5038 -15.5031 -14.9995 -14.9968 -14.8333 -14.8305 -7.2359 -7.2357 -4.6314 -4.6280 -3.6899 -3.6845 -3.0640 -3.0558 -0.6811 -0.6735 0.7519 0.7539 0.9131 0.9152 1.1367 1.1436 1.5613 1.5710 1.9940 2.0046 2.6780 2.6840 2.7869 2.7934 11.7643 11.7660 12.1618 12.1776 13.1868 13.1889 13.8590 13.8752 k = 0.0000 0.0000 0.3680 ( 2315 PWs) bands (ev): -17.9619 -17.9618 -15.5421 -15.5415 -15.0021 -14.9994 -14.8403 -14.8374 -7.1881 -7.1879 -4.6628 -4.6594 -3.6579 -3.6523 -3.0438 -3.0354 -0.6964 -0.6886 0.7039 0.7069 0.9260 0.9282 1.0970 1.1037 1.5596 1.5687 2.0234 2.0340 2.6760 2.6822 2.7926 2.7992 11.8383 11.8401 12.1982 12.2144 13.1563 13.1583 13.8779 13.8948 k = 0.0000 0.0000 0.3822 ( 2309 PWs) bands (ev): -17.9359 -17.9358 -15.5810 -15.5804 -15.0047 -15.0019 -14.8473 -14.8443 -7.1393 -7.1391 -4.6949 -4.6915 -3.6255 -3.6197 -3.0241 -3.0156 -0.7108 -0.7028 0.6558 0.6597 0.9369 0.9393 1.0570 1.0639 1.5598 1.5683 2.0531 2.0639 2.6737 2.6801 2.7981 2.8049 11.9107 11.9128 12.2350 12.2514 13.1268 13.1287 13.8978 13.9154 k = 0.0000 0.0000 0.3963 ( 2317 PWs) bands (ev): -17.9093 -17.9092 -15.6205 -15.6199 -15.0072 -15.0044 -14.8544 -14.8513 -7.0895 -7.0893 -4.7276 -4.7243 -3.5927 -3.5867 -3.0051 -2.9964 -0.7243 -0.7160 0.6078 0.6126 0.9454 0.9482 1.0172 1.0246 1.5620 1.5700 2.0829 2.0939 2.6710 2.6777 2.8034 2.8103 11.9810 11.9834 12.2723 12.2889 13.0985 13.1003 13.9184 13.9366 k = 0.0000 0.0000 0.4105 ( 2319 PWs) bands (ev): -17.8819 -17.8819 -15.6604 -15.6598 -15.0096 -15.0067 -14.8615 -14.8584 -7.0388 -7.0387 -4.7609 -4.7577 -3.5597 -3.5536 -2.9869 -2.9781 -0.7367 -0.7282 0.5598 0.5655 0.9494 0.9540 0.9784 0.9877 1.5666 1.5740 2.1127 2.1239 2.6680 2.6750 2.8085 2.8155 12.0486 12.0513 12.3106 12.3272 13.0716 13.0733 13.9393 13.9579 k = 0.0000 0.0000 0.4246 ( 2319 PWs) bands (ev): -17.8540 -17.8540 -15.7006 -15.7001 -15.0119 -15.0089 -14.8686 -14.8654 -6.9874 -6.9872 -4.7949 -4.7918 -3.5266 -3.5203 -2.9696 -2.9607 -0.7479 -0.7391 0.5121 0.5187 0.9346 0.9378 0.9610 0.9663 1.5736 1.5804 2.1423 2.1537 2.6646 2.6719 2.8133 2.8204 12.1127 12.1158 12.3502 12.3665 13.0462 13.0477 13.9599 13.9790 k = 0.0000 0.0000 0.4388 ( 2319 PWs) bands (ev): -17.8256 -17.8255 -15.7411 -15.7406 -15.0141 -15.0110 -14.8756 -14.8724 -6.9353 -6.9351 -4.8296 -4.8266 -3.4935 -3.4870 -2.9532 -2.9442 -0.7576 -0.7487 0.4645 0.4721 0.8978 0.9031 0.9616 0.9634 1.5831 1.5895 2.1715 2.1832 2.6610 2.6685 2.8178 2.8249 12.1728 12.1764 12.3912 12.4070 13.0223 13.0238 13.9797 13.9992 k = 0.0000 0.0000 0.4529 ( 2317 PWs) bands (ev): -17.7967 -17.7966 -15.7818 -15.7813 -15.0161 -15.0130 -14.8827 -14.8794 -6.8825 -6.8823 -4.8649 -4.8620 -3.4605 -3.4538 -2.9379 -2.9288 -0.7658 -0.7567 0.4173 0.4257 0.8606 0.8671 0.9601 0.9611 1.5951 1.6010 2.2002 2.2122 2.6571 2.6649 2.8219 2.8291 12.2284 12.2325 12.4340 12.4490 13.0002 13.0017 13.9982 14.0180 k = 0.0000 0.0000 0.4671 ( 2309 PWs) bands (ev): -17.7673 -17.7673 -15.8225 -15.8221 -15.0180 -15.0149 -14.8896 -14.8863 -6.8291 -6.8290 -4.9009 -4.8981 -3.4277 -3.4208 -2.9237 -2.9145 -0.7724 -0.7630 0.3702 0.3795 0.8246 0.8319 0.9561 0.9567 1.6096 1.6151 2.2281 2.2404 2.6530 2.6612 2.8257 2.8329 12.2792 12.2841 12.4783 12.4922 12.9800 12.9814 14.0147 14.0347 k = 0.0000 0.0000 0.4812 ( 2313 PWs) bands (ev): -17.7377 -17.7376 -15.8632 -15.8628 -15.0197 -15.0165 -14.8965 -14.8931 -6.7754 -6.7752 -4.9377 -4.9349 -3.3952 -3.3882 -2.9106 -2.9014 -0.7771 -0.7675 0.3234 0.3335 0.7901 0.7982 0.9495 0.9499 1.6263 1.6314 2.2549 2.2676 2.6489 2.6574 2.8289 2.8361 12.3255 12.3311 12.5235 12.5364 12.9618 12.9632 14.0286 14.0488 k = 0.0000 0.0000 0.4954 ( 2303 PWs) bands (ev): -17.7077 -17.7076 -15.9037 -15.9033 -15.0212 -15.0180 -14.9032 -14.8999 -6.7212 -6.7210 -4.9751 -4.9724 -3.3632 -3.3561 -2.8988 -2.8896 -0.7799 -0.7701 0.2767 0.2875 0.7577 0.7663 0.9404 0.9409 1.6451 1.6497 2.2805 2.2936 2.6449 2.6537 2.8317 2.8389 12.3677 12.3739 12.5691 12.5808 12.9456 12.9472 14.0394 14.0596 k = 0.0000 0.0000 0.5096 ( 2302 PWs) bands (ev): -17.6777 -17.6776 -15.9439 -15.9436 -15.0226 -15.0194 -14.9099 -14.9065 -6.6667 -6.6665 -5.0132 -5.0106 -3.3317 -3.3245 -2.8883 -2.8790 -0.7807 -0.7707 0.2301 0.2417 0.7275 0.7366 0.9291 0.9299 1.6655 1.6699 2.3045 2.3179 2.6412 2.6504 2.8339 2.8411 12.4063 12.4131 12.6140 12.6248 12.9316 12.9334 14.0465 14.0666 k = 0.0000 0.0000 0.5237 ( 2302 PWs) bands (ev): -17.6475 -17.6474 -15.9837 -15.9834 -15.0238 -15.0206 -14.9163 -14.9129 -6.6120 -6.6118 -5.0520 -5.0495 -3.3010 -3.2936 -2.8791 -2.8698 -0.7793 -0.7691 0.1837 0.1958 0.6997 0.7093 0.9158 0.9169 1.6875 1.6915 2.3266 2.3403 2.6382 2.6476 2.8355 2.8427 12.4420 12.4491 12.6574 12.6675 12.9200 12.9220 14.0494 14.0693 k = 0.0000 0.0000 0.5379 ( 2310 PWs) bands (ev): -17.6175 -17.6174 -16.0229 -16.0226 -15.0248 -15.0215 -14.9226 -14.9192 -6.5572 -6.5570 -5.0914 -5.0891 -3.2710 -3.2636 -2.8712 -2.8620 -0.7757 -0.7653 0.1372 0.1498 0.6747 0.6846 0.9009 0.9023 1.7105 1.7143 2.3464 2.3603 2.6362 2.6457 2.8366 2.8437 12.4751 12.4823 12.6988 12.7083 12.9107 12.9130 14.0479 14.0675 k = 0.0000 0.0000 0.5520 ( 2310 PWs) bands (ev): -17.5876 -17.5875 -16.0614 -16.0611 -15.0256 -15.0224 -14.9287 -14.9254 -6.5023 -6.5022 -5.1316 -5.1294 -3.2419 -3.2344 -2.8647 -2.8555 -0.7697 -0.7592 0.0908 0.1038 0.6525 0.6627 0.8846 0.8863 1.7344 1.7379 2.3635 2.3774 2.6356 2.6451 2.8370 2.8440 12.5057 12.5128 12.7378 12.7470 12.9040 12.9066 14.0419 14.0611 k = 0.0000 0.0000 0.5662 ( 2310 PWs) bands (ev): -17.5582 -17.5581 -16.0989 -16.0986 -15.0262 -15.0230 -14.9346 -14.9313 -6.4476 -6.4474 -5.1724 -5.1703 -3.2138 -3.2063 -2.8595 -2.8504 -0.7614 -0.7507 0.0445 0.0578 0.6333 0.6436 0.8672 0.8693 1.7588 1.7621 2.3776 2.3912 2.6369 2.6462 2.8367 2.8436 12.5339 12.5406 12.7740 12.7832 12.8998 12.9026 14.0315 14.0501 k = 0.0000 0.0000 0.5803 ( 2314 PWs) bands (ev): -17.5293 -17.5292 -16.1353 -16.1350 -15.0266 -15.0234 -14.9402 -14.9369 -6.3931 -6.3929 -5.2137 -5.2118 -3.1869 -3.1793 -2.8556 -2.8466 -0.7506 -0.7397 -0.0018 0.0117 0.6172 0.6274 0.8489 0.8513 1.7834 1.7864 2.3883 2.4014 2.6404 2.6492 2.8356 2.8424 12.5595 12.5658 12.8076 12.8169 12.8982 12.9012 14.0170 14.0349 k = 0.0000 0.0000 0.5945 ( 2318 PWs) bands (ev): -17.5012 -17.5011 -16.1703 -16.1700 -15.0268 -15.0237 -14.9455 -14.9423 -6.3389 -6.3387 -5.2556 -5.2538 -3.1611 -3.1536 -2.8530 -2.8442 -0.7373 -0.7263 -0.0479 -0.0342 0.6040 0.6141 0.8301 0.8328 1.8078 1.8107 2.3956 2.4078 2.6463 2.6542 2.8339 2.8405 12.5826 12.5883 12.8384 12.8481 12.8991 12.9021 13.9990 14.0161 k = 0.0000 0.0000 0.6086 ( 2318 PWs) bands (ev): -17.4742 -17.4741 -16.2036 -16.2034 -15.0268 -15.0238 -14.9505 -14.9474 -6.2853 -6.2850 -5.2980 -5.2962 -3.1367 -3.1293 -2.8517 -2.8430 -0.7216 -0.7104 -0.0938 -0.0801 0.5939 0.6038 0.8110 0.8140 1.8318 1.8345 2.3996 2.4106 2.6544 2.6613 2.8313 2.8378 12.6028 12.6079 12.8662 12.8766 12.9027 12.9052 13.9781 13.9943 k = 0.0000 0.0000 0.6228 ( 2320 PWs) bands (ev): -17.4485 -17.4484 -16.2350 -16.2348 -15.0267 -15.0238 -14.9552 -14.9522 -6.2324 -6.2321 -5.3405 -5.3389 -3.1138 -3.1065 -2.8514 -2.8430 -0.7034 -0.6920 -0.1393 -0.1256 0.5867 0.5963 0.7917 0.7950 1.8550 1.8575 2.4007 2.4104 2.6645 2.6703 2.8280 2.8343 12.6203 12.6247 12.8890 12.8999 12.9110 12.9130 13.9552 13.9704 k = 0.0000 0.0000 0.6369 ( 2324 PWs) bands (ev): -17.4245 -17.4244 -16.2640 -16.2639 -15.0264 -15.0236 -14.9595 -14.9567 -6.1805 -6.1802 -5.3832 -5.3817 -3.0924 -3.0853 -2.8521 -2.8441 -0.6827 -0.6712 -0.1843 -0.1707 0.5822 0.5914 0.7727 0.7763 1.8771 1.8793 2.3993 2.4077 2.6758 2.6806 2.8240 2.8300 12.6351 12.6389 12.9023 12.9100 12.9280 12.9330 13.9313 13.9453 k = 0.0000 0.0000 0.6511 ( 2324 PWs) bands (ev): -17.4025 -17.4025 -16.2904 -16.2903 -15.0259 -15.0234 -14.9633 -14.9607 -6.1300 -6.1296 -5.4255 -5.4241 -3.0728 -3.0660 -2.8537 -2.8462 -0.6596 -0.6479 -0.2287 -0.2152 0.5803 0.5889 0.7542 0.7580 1.8976 1.8996 2.3962 2.4032 2.6881 2.6919 2.8191 2.8249 12.6473 12.6505 12.9098 12.9156 12.9494 12.9556 13.9074 13.9200 k = 0.0000 0.0000 0.6652 ( 2328 PWs) bands (ev): -17.3829 -17.3829 -16.3137 -16.3136 -15.0254 -15.0231 -14.9667 -14.9644 -6.0815 -6.0811 -5.4670 -5.4658 -3.0551 -3.0489 -2.8559 -2.8490 -0.6342 -0.6223 -0.2724 -0.2589 0.5807 0.5887 0.7367 0.7405 1.9162 1.9179 2.3920 2.3978 2.7006 2.7037 2.8136 2.8190 12.6572 12.6599 12.9157 12.9203 12.9703 12.9766 13.8846 13.8956 k = 0.0000 0.0000 0.6794 ( 2328 PWs) bands (ev): -17.3662 -17.3661 -16.3336 -16.3334 -15.0248 -15.0229 -14.9695 -14.9675 -6.0360 -6.0356 -5.5068 -5.5057 -3.0396 -3.0341 -2.8584 -2.8523 -0.6065 -0.5945 -0.3151 -0.3018 0.5829 0.5901 0.7205 0.7243 1.9323 1.9338 2.3875 2.3920 2.7129 2.7156 2.8074 2.8125 12.6650 12.6671 12.9206 12.9243 12.9894 12.9952 13.8640 13.8732 k = 0.0000 0.0000 0.6936 ( 2328 PWs) bands (ev): -17.3526 -17.3526 -16.3495 -16.3494 -15.0242 -15.0226 -14.9717 -14.9701 -5.9948 -5.9944 -5.5434 -5.5425 -3.0266 -3.0221 -2.8609 -2.8559 -0.5766 -0.5645 -0.3567 -0.3436 0.5866 0.5928 0.7062 0.7098 1.9456 1.9468 2.3832 2.3866 2.7245 2.7270 2.8009 2.8054 12.6710 12.6726 12.9245 12.9274 13.0057 13.0104 13.8468 13.8540 k = 0.0000 0.0000 0.7077 ( 2328 PWs) bands (ev): -17.3426 -17.3426 -16.3612 -16.3611 -15.0236 -15.0225 -14.9732 -14.9721 -5.9605 -5.9602 -5.5743 -5.5737 -3.0166 -3.0133 -2.8628 -2.8592 -0.5447 -0.5325 -0.3969 -0.3840 0.5910 0.5956 0.6949 0.6979 1.9556 1.9564 2.3798 2.3821 2.7349 2.7372 2.7946 2.7983 12.6752 12.6763 12.9275 12.9294 13.0184 13.0217 13.8340 13.8390 k = 0.0000 0.0000 0.7219 ( 2328 PWs) bands (ev): -17.3365 -17.3365 -16.3683 -16.3683 -15.0231 -15.0226 -14.9740 -14.9735 -5.9368 -5.9366 -5.5958 -5.5955 -3.0099 -3.0082 -2.8638 -2.8619 -0.5112 -0.4991 -0.4352 -0.4228 0.5951 0.5976 0.6878 0.6894 1.9618 1.9622 2.3778 2.3790 2.7430 2.7445 2.7898 2.7920 12.6778 12.6783 12.9295 12.9305 13.0267 13.0284 13.8265 13.8290 k = 0.0000 0.0000 0.7360 ( 2328 PWs) bands (ev): -17.3345 -17.3345 -16.3707 -16.3707 -15.0227 -15.0227 -14.9741 -14.9741 -5.9281 -5.9281 -5.6036 -5.6036 -3.0070 -3.0070 -2.8635 -2.8635 -0.4795 -0.4795 -0.4564 -0.4564 0.5975 0.5975 0.6858 0.6858 1.9640 1.9640 2.3775 2.3775 2.7468 2.7468 2.7886 2.7886 12.6788 12.6788 12.9305 12.9305 13.0301 13.0301 13.8248 13.8248 k = 0.0000 0.0000 0.7360 ( 2328 PWs) bands (ev): -17.3345 -17.3345 -16.3707 -16.3707 -15.0227 -15.0227 -14.9741 -14.9741 -5.9281 -5.9281 -5.6036 -5.6036 -3.0070 -3.0070 -2.8635 -2.8635 -0.4795 -0.4795 -0.4564 -0.4564 0.5975 0.5975 0.6858 0.6858 1.9640 1.9640 2.3775 2.3775 2.7468 2.7468 2.7886 2.7886 12.6788 12.6788 12.9305 12.9305 13.0301 13.0301 13.8248 13.8248 k =-0.0097 0.0105 0.7360 ( 2332 PWs) bands (ev): -17.3345 -17.3344 -16.3708 -16.3706 -15.0228 -15.0228 -14.9744 -14.9741 -5.9275 -5.9274 -5.6032 -5.6027 -3.0076 -3.0071 -2.8642 -2.8638 -0.4836 -0.4779 -0.4584 -0.4527 0.5972 0.5980 0.6856 0.6861 1.9640 1.9642 2.3779 2.3780 2.7440 2.7453 2.7883 2.7902 12.6778 12.6788 12.9302 12.9316 13.0289 13.0297 13.8246 13.8253 k =-0.0195 0.0210 0.7360 ( 2324 PWs) bands (ev): -17.3345 -17.3344 -16.3707 -16.3703 -15.0230 -15.0230 -14.9748 -14.9743 -5.9255 -5.9253 -5.6015 -5.6006 -3.0088 -3.0076 -2.8659 -2.8650 -0.4890 -0.4798 -0.4578 -0.4486 0.5971 0.5987 0.6855 0.6865 1.9642 1.9646 2.3791 2.3795 2.7375 2.7397 2.7891 2.7925 12.6758 12.6778 12.9307 12.9334 13.0260 13.0277 13.8247 13.8260 k =-0.0292 0.0316 0.7360 ( 2324 PWs) bands (ev): -17.3345 -17.3344 -16.3706 -16.3700 -15.0234 -15.0233 -14.9755 -14.9747 -5.9221 -5.9218 -5.5986 -5.5973 -3.0105 -3.0088 -2.8687 -2.8673 -0.4952 -0.4844 -0.4553 -0.4445 0.5972 0.5996 0.6855 0.6870 1.9645 1.9651 2.3813 2.3818 2.7281 2.7308 2.7903 2.7946 12.6727 12.6756 12.9320 12.9361 13.0215 13.0240 13.8249 13.8269 k =-0.0390 0.0421 0.7360 ( 2324 PWs) bands (ev): -17.3344 -17.3344 -16.3704 -16.3695 -15.0238 -15.0237 -14.9765 -14.9753 -5.9173 -5.9170 -5.5944 -5.5927 -3.0128 -3.0105 -2.8724 -2.8706 -0.5018 -0.4903 -0.4523 -0.4407 0.5975 0.6006 0.6856 0.6875 1.9649 1.9657 2.3843 2.3849 2.7165 2.7192 2.7911 2.7960 12.6685 12.6723 12.9344 12.9396 13.0154 13.0187 13.8253 13.8280 k =-0.0487 0.0526 0.7360 ( 2316 PWs) bands (ev): -17.3344 -17.3344 -16.3701 -16.3690 -15.0244 -15.0243 -14.9776 -14.9762 -5.9113 -5.9109 -5.5891 -5.5869 -3.0157 -3.0128 -2.8771 -2.8748 -0.5088 -0.4969 -0.4492 -0.4373 0.5980 0.6018 0.6857 0.6881 1.9654 1.9664 2.3880 2.3887 2.7030 2.7055 2.7912 2.7966 12.6633 12.6678 12.9377 12.9441 13.0078 13.0119 13.8258 13.8290 k =-0.0584 0.0631 0.7360 ( 2318 PWs) bands (ev): -17.3344 -17.3344 -16.3697 -16.3684 -15.0251 -15.0250 -14.9790 -14.9773 -5.9039 -5.9035 -5.5826 -5.5800 -3.0191 -3.0157 -2.8827 -2.8800 -0.5161 -0.5039 -0.4463 -0.4341 0.5987 0.6032 0.6858 0.6886 1.9659 1.9671 2.3924 2.3931 2.6879 2.6901 2.7904 2.7962 12.6569 12.6620 12.9422 12.9495 12.9988 13.0036 13.8261 13.8298 k =-0.0682 0.0736 0.7360 ( 2306 PWs) bands (ev): -17.3344 -17.3344 -16.3692 -16.3677 -15.0260 -15.0258 -14.9805 -14.9785 -5.8953 -5.8948 -5.5749 -5.5719 -3.0231 -3.0191 -2.8892 -2.8860 -0.5235 -0.5111 -0.4436 -0.4313 0.5995 0.6047 0.6859 0.6892 1.9663 1.9678 2.3974 2.3979 2.6713 2.6730 2.7886 2.7948 12.6494 12.6551 12.9477 12.9559 12.9886 12.9941 13.8262 13.8304 k =-0.0779 0.0842 0.7360 ( 2306 PWs) bands (ev): -17.3344 -17.3344 -16.3686 -16.3670 -15.0269 -15.0266 -14.9822 -14.9800 -5.8855 -5.8849 -5.5661 -5.5627 -3.0275 -3.0229 -2.8965 -2.8930 -0.5309 -0.5184 -0.4412 -0.4288 0.6005 0.6063 0.6860 0.6897 1.9665 1.9682 2.4026 2.4030 2.6535 2.6546 2.7860 2.7925 12.6409 12.6468 12.9533 12.9620 12.9787 12.9842 13.8258 13.8305 k =-0.0876 0.0947 0.7360 ( 2310 PWs) bands (ev): -17.3344 -17.3344 -16.3680 -16.3662 -15.0279 -15.0276 -14.9841 -14.9816 -5.8746 -5.8739 -5.5563 -5.5525 -3.0325 -3.0273 -2.9047 -2.9007 -0.5383 -0.5256 -0.4390 -0.4265 0.6017 0.6080 0.6861 0.6901 1.9665 1.9684 2.4075 2.4082 2.6348 2.6352 2.7825 2.7893 12.6313 12.6375 12.9542 12.9603 12.9758 12.9796 13.8249 13.8300 k =-0.0974 0.1052 0.7360 ( 2310 PWs) bands (ev): -17.3344 -17.3344 -16.3673 -16.3653 -15.0290 -15.0287 -14.9862 -14.9834 -5.8625 -5.8618 -5.5455 -5.5413 -3.0379 -3.0322 -2.9135 -2.9091 -0.5454 -0.5327 -0.4370 -0.4244 0.6030 0.6098 0.6860 0.6904 1.9660 1.9681 2.4117 2.4130 2.6149 2.6161 2.7783 2.7854 12.6208 12.6271 12.9435 12.9498 12.9809 12.9875 13.8233 13.8288 k =-0.1071 0.1157 0.7360 ( 2310 PWs) bands (ev): -17.3345 -17.3344 -16.3666 -16.3644 -15.0302 -15.0298 -14.9884 -14.9854 -5.8495 -5.8486 -5.5337 -5.5291 -3.0437 -3.0375 -2.9231 -2.9183 -0.5523 -0.5395 -0.4351 -0.4224 0.6044 0.6116 0.6858 0.6905 1.9649 1.9673 2.4142 2.4166 2.5950 2.5976 2.7734 2.7810 12.6095 12.6158 12.9284 12.9354 12.9911 12.9988 13.8207 13.8266 k =-0.1169 0.1262 0.7360 ( 2306 PWs) bands (ev): -17.3345 -17.3344 -16.3658 -16.3634 -15.0314 -15.0310 -14.9907 -14.9875 -5.8354 -5.8345 -5.5210 -5.5161 -3.0499 -3.0432 -2.9332 -2.9280 -0.5589 -0.5459 -0.4331 -0.4204 0.6058 0.6135 0.6855 0.6904 1.9631 1.9657 2.4138 2.4179 2.5765 2.5809 2.7682 2.7760 12.5976 12.6039 12.9116 12.9192 13.0035 13.0116 13.8172 13.8233 k =-0.1266 0.1368 0.7360 ( 2302 PWs) bands (ev): -17.3346 -17.3345 -16.3649 -16.3624 -15.0327 -15.0323 -14.9932 -14.9898 -5.8205 -5.8195 -5.5076 -5.5022 -3.0565 -3.0492 -2.9439 -2.9383 -0.5649 -0.5519 -0.4311 -0.4183 0.6074 0.6154 0.6850 0.6902 1.9603 1.9632 2.4090 2.4149 2.5610 2.5676 2.7626 2.7708 12.5852 12.5914 12.8937 12.9018 13.0173 13.0257 13.8126 13.8189 k =-0.1363 0.1473 0.7360 ( 2302 PWs) bands (ev): -17.3346 -17.3345 -16.3640 -16.3613 -15.0340 -15.0336 -14.9957 -14.9921 -5.8048 -5.8037 -5.4934 -5.4877 -3.0634 -3.0556 -2.9551 -2.9491 -0.5704 -0.5573 -0.4290 -0.4161 0.6089 0.6172 0.6843 0.6897 1.9565 1.9595 2.3981 2.4057 2.5506 2.5591 2.7570 2.7655 12.5725 12.5786 12.8749 12.8833 13.0323 13.0407 13.8067 13.8133 k =-0.1461 0.1578 0.7360 ( 2298 PWs) bands (ev): -17.3347 -17.3346 -16.3630 -16.3602 -15.0354 -15.0350 -14.9984 -14.9946 -5.7883 -5.7872 -5.4785 -5.4725 -3.0706 -3.0623 -2.9666 -2.9603 -0.5751 -0.5620 -0.4266 -0.4137 0.6105 0.6190 0.6834 0.6890 1.9513 1.9546 2.3806 2.3891 2.5465 2.5562 2.7514 2.7603 12.5596 12.5656 12.8555 12.8642 13.0483 13.0567 13.7995 13.8063 k =-0.1558 0.1683 0.7360 ( 2296 PWs) bands (ev): -17.3348 -17.3347 -16.3621 -16.3591 -15.0368 -15.0363 -15.0011 -14.9971 -5.7713 -5.7701 -5.4631 -5.4567 -3.0780 -3.0692 -2.9784 -2.9718 -0.5792 -0.5660 -0.4239 -0.4109 0.6120 0.6208 0.6823 0.6881 1.9445 1.9481 2.3570 2.3658 2.5479 2.5581 2.7462 2.7553 12.5468 12.5527 12.8354 12.8445 13.0651 13.0734 13.7909 13.7979 k =-0.1656 0.1788 0.7360 ( 2302 PWs) bands (ev): -17.3350 -17.3349 -16.3611 -16.3580 -15.0382 -15.0377 -15.0038 -14.9998 -5.7537 -5.7524 -5.4471 -5.4405 -3.0855 -3.0764 -2.9904 -2.9834 -0.5824 -0.5691 -0.4208 -0.4078 0.6134 0.6224 0.6810 0.6869 1.9360 1.9398 2.3284 2.3371 2.5534 2.5637 2.7413 2.7508 12.5341 12.5399 12.8151 12.8243 13.0824 13.0906 13.7810 13.7881 k =-0.1753 0.1894 0.7360 ( 2300 PWs) bands (ev): -17.3351 -17.3350 -16.3601 -16.3569 -15.0396 -15.0391 -15.0066 -15.0024 -5.7357 -5.7344 -5.4308 -5.4238 -3.0932 -3.0837 -3.0025 -2.9953 -0.5846 -0.5713 -0.4171 -0.4042 0.6148 0.6240 0.6795 0.6855 1.9255 1.9296 2.2959 2.3043 2.5618 2.5720 2.7372 2.7470 12.5218 12.5275 12.7946 12.8040 13.1001 13.1081 13.7696 13.7769 k =-0.1850 0.1999 0.7360 ( 2302 PWs) bands (ev): -17.3353 -17.3352 -16.3591 -16.3558 -15.0410 -15.0404 -15.0094 -15.0051 -5.7174 -5.7160 -5.4141 -5.4069 -3.1009 -3.0910 -3.0146 -3.0071 -0.5858 -0.5725 -0.4129 -0.3999 0.6161 0.6254 0.6777 0.6838 1.9129 1.9172 2.2604 2.2685 2.5721 2.5820 2.7339 2.7439 12.5100 12.5156 12.7741 12.7837 13.1181 13.1259 13.7568 13.7643 k =-0.1948 0.2104 0.7360 ( 2302 PWs) bands (ev): -17.3355 -17.3354 -16.3581 -16.3547 -15.0424 -15.0418 -15.0122 -15.0078 -5.6988 -5.6973 -5.3972 -5.3897 -3.1087 -3.0984 -3.0267 -3.0189 -0.5859 -0.5726 -0.4080 -0.3950 0.6172 0.6266 0.6758 0.6819 1.8981 1.9026 2.2224 2.2302 2.5837 2.5934 2.7315 2.7417 12.4988 12.5043 12.7538 12.7635 13.1360 13.1436 13.7426 13.7502 k =-0.2045 0.2209 0.7360 ( 2294 PWs) bands (ev): -17.3358 -17.3357 -16.3571 -16.3536 -15.0437 -15.0431 -15.0150 -15.0106 -5.6801 -5.6786 -5.3802 -5.3724 -3.1163 -3.1058 -3.0385 -3.0306 -0.5849 -0.5715 -0.4024 -0.3894 0.6182 0.6277 0.6737 0.6798 1.8809 1.8855 2.1823 2.1898 2.5961 2.6056 2.7302 2.7406 12.4884 12.4938 12.7339 12.7437 13.1537 13.1611 13.7270 13.7348 k =-0.2142 0.2314 0.7360 ( 2298 PWs) bands (ev): -17.3360 -17.3359 -16.3561 -16.3525 -15.0451 -15.0444 -15.0178 -15.0133 -5.6614 -5.6599 -5.3631 -5.3551 -3.1239 -3.1132 -3.0501 -3.0421 -0.5827 -0.5693 -0.3959 -0.3830 0.6190 0.6286 0.6714 0.6775 1.8611 1.8659 2.1403 2.1476 2.6093 2.6185 2.7300 2.7405 12.4789 12.4842 12.7145 12.7243 13.1710 13.1782 13.7101 13.7180 k =-0.2142 0.2314 0.7360 ( 2298 PWs) bands (ev): -17.3360 -17.3359 -16.3561 -16.3525 -15.0451 -15.0444 -15.0178 -15.0133 -5.6614 -5.6599 -5.3631 -5.3551 -3.1239 -3.1132 -3.0501 -3.0421 -0.5827 -0.5693 -0.3959 -0.3830 0.6190 0.6286 0.6714 0.6775 1.8611 1.8659 2.1403 2.1476 2.6093 2.6185 2.7300 2.7405 12.4789 12.4842 12.7145 12.7243 13.1710 13.1782 13.7101 13.7180 k =-0.2210 0.2388 0.7260 ( 2292 PWs) bands (ev): -17.3368 -17.3367 -16.3548 -16.3512 -15.0437 -15.0428 -15.0218 -15.0174 -5.6546 -5.6531 -5.3446 -5.3365 -3.1166 -3.1057 -3.0716 -3.0637 -0.5953 -0.5824 -0.3734 -0.3606 0.6319 0.6394 0.6569 0.6628 1.8388 1.8438 2.1193 2.1265 2.6183 2.6281 2.7288 2.7397 12.4715 12.4770 12.6893 12.6988 13.1829 13.1899 13.7103 13.7188 k =-0.2278 0.2461 0.7160 ( 2296 PWs) bands (ev): -17.3386 -17.3385 -16.3524 -16.3488 -15.0423 -15.0411 -15.0256 -15.0213 -5.6554 -5.6538 -5.3190 -5.3109 -3.1098 -3.0988 -3.0934 -3.0855 -0.6071 -0.5948 -0.3498 -0.3373 0.6345 0.6409 0.6506 0.6616 1.8156 1.8207 2.0973 2.1043 2.6264 2.6367 2.7286 2.7398 12.4609 12.4667 12.6667 12.6758 13.1957 13.2026 13.7114 13.7204 k =-0.2347 0.2535 0.7060 ( 2290 PWs) bands (ev): -17.3414 -17.3413 -16.3489 -16.3453 -15.0413 -15.0393 -15.0288 -15.0248 -5.6618 -5.6600 -5.2880 -5.2801 -3.1174 -3.1112 -3.1002 -3.0904 -0.6180 -0.6062 -0.3253 -0.3131 0.6203 0.6267 0.6643 0.6750 1.7916 1.7969 2.0743 2.0812 2.6334 2.6442 2.7294 2.7408 12.4469 12.4531 12.6474 12.6560 13.2092 13.2160 13.7134 13.7228 k =-0.2415 0.2608 0.6960 ( 2292 PWs) bands (ev): -17.3449 -17.3448 -16.3446 -16.3410 -15.0412 -15.0377 -15.0311 -15.0276 -5.6721 -5.6701 -5.2537 -5.2458 -3.1405 -3.1338 -3.0942 -3.0835 -0.6278 -0.6165 -0.3003 -0.2884 0.6045 0.6107 0.6807 0.6909 1.7672 1.7725 2.0505 2.0574 2.6392 2.6504 2.7312 2.7426 12.4296 12.4364 12.6316 12.6396 13.2233 13.2298 13.7159 13.7257 k =-0.2483 0.2682 0.6859 ( 2290 PWs) bands (ev): -17.3490 -17.3490 -16.3397 -16.3361 -15.0426 -15.0373 -15.0320 -15.0286 -5.6848 -5.6827 -5.2173 -5.2096 -3.1642 -3.1577 -3.0875 -3.0765 -0.6365 -0.6257 -0.2747 -0.2632 0.5884 0.5943 0.6981 0.7080 1.7426 1.7480 2.0261 2.0330 2.6439 2.6553 2.7339 2.7452 12.4098 12.4171 12.6191 12.6267 13.2376 13.2439 13.7187 13.7289 k =-0.2551 0.2755 0.6759 ( 2292 PWs) bands (ev): -17.3537 -17.3536 -16.3343 -16.3306 -15.0450 -15.0393 -15.0309 -15.0278 -5.6990 -5.6966 -5.1801 -5.1725 -3.1882 -3.1819 -3.0808 -3.0697 -0.6442 -0.6339 -0.2489 -0.2377 0.5722 0.5778 0.7163 0.7259 1.7180 1.7234 2.0012 2.0080 2.6475 2.6591 2.7373 2.7483 12.3881 12.3959 12.6095 12.6169 13.2521 13.2581 13.7218 13.7322 k =-0.2619 0.2829 0.6659 ( 2291 PWs) bands (ev): -17.3586 -17.3586 -16.3285 -16.3249 -15.0478 -15.0422 -15.0288 -15.0260 -5.7139 -5.7113 -5.1426 -5.1351 -3.2123 -3.2063 -3.0743 -3.0631 -0.6509 -0.6410 -0.2228 -0.2119 0.5559 0.5612 0.7350 0.7445 1.6938 1.6992 1.9759 1.9828 2.6503 2.6619 2.7412 2.7517 12.3654 12.3737 12.6024 12.6095 13.2664 13.2723 13.7248 13.7354 k =-0.2687 0.2902 0.6559 ( 2295 PWs) bands (ev): -17.3638 -17.3637 -16.3225 -16.3189 -15.0508 -15.0453 -15.0264 -15.0238 -5.7289 -5.7263 -5.1056 -5.0982 -3.2363 -3.2307 -3.0679 -3.0566 -0.6566 -0.6472 -0.1966 -0.1862 0.5395 0.5444 0.7542 0.7635 1.6702 1.6755 1.9504 1.9573 2.6524 2.6639 2.7453 2.7552 12.3425 12.3511 12.5971 12.6042 13.2807 13.2862 13.7275 13.7382 k =-0.2755 0.2976 0.6459 ( 2293 PWs) bands (ev): -17.3690 -17.3690 -16.3165 -16.3129 -15.0537 -15.0483 -15.0239 -15.0213 -5.7438 -5.7411 -5.0695 -5.0622 -3.2601 -3.2548 -3.0617 -3.0503 -0.6614 -0.6524 -0.1706 -0.1606 0.5230 0.5276 0.7736 0.7828 1.6474 1.6526 1.9249 1.9317 2.6540 2.6653 2.7494 2.7586 12.3201 12.3289 12.5933 12.6004 13.2946 13.2999 13.7297 13.7406 k =-0.2823 0.3049 0.6359 ( 2289 PWs) bands (ev): -17.3742 -17.3742 -16.3106 -16.3070 -15.0566 -15.0512 -15.0214 -15.0188 -5.7582 -5.7554 -5.0347 -5.0275 -3.2833 -3.2785 -3.0557 -3.0443 -0.6653 -0.6567 -0.1448 -0.1353 0.5066 0.5107 0.7932 0.8022 1.6257 1.6308 1.8994 1.9063 2.6552 2.6662 2.7534 2.7619 12.2986 12.3077 12.5907 12.5979 13.3082 13.3132 13.7313 13.7423 k =-0.2891 0.3123 0.6259 ( 2287 PWs) bands (ev): -17.3793 -17.3793 -16.3048 -16.3012 -15.0593 -15.0540 -15.0189 -15.0162 -5.7719 -5.7690 -5.0015 -4.9944 -3.3059 -3.3015 -3.0500 -3.0386 -0.6684 -0.6601 -0.1195 -0.1106 0.4901 0.4937 0.8126 0.8215 1.6054 1.6103 1.8743 1.8812 2.6561 2.6669 2.7572 2.7649 12.2784 12.2876 12.5892 12.5964 13.3213 13.3261 13.7320 13.7430 k =-0.2959 0.3196 0.6158 ( 2291 PWs) bands (ev): -17.3841 -17.3841 -16.2993 -16.2958 -15.0618 -15.0567 -15.0164 -15.0137 -5.7847 -5.7818 -4.9703 -4.9633 -3.3274 -3.3236 -3.0445 -3.0331 -0.6706 -0.6626 -0.0951 -0.0867 0.4739 0.4769 0.8317 0.8405 1.5867 1.5914 1.8495 1.8565 2.6569 2.6674 2.7606 2.7676 12.2599 12.2692 12.5884 12.5958 13.3339 13.3385 13.7317 13.7427 k =-0.3027 0.3270 0.6058 ( 2291 PWs) bands (ev): -17.3887 -17.3887 -16.2942 -16.2907 -15.0642 -15.0592 -15.0140 -15.0112 -5.7965 -5.7935 -4.9414 -4.9345 -3.3478 -3.3445 -3.0394 -3.0279 -0.6721 -0.6644 -0.0718 -0.0641 0.4580 0.4604 0.8503 0.8590 1.5699 1.5744 1.8255 1.8324 2.6575 2.6677 2.7636 2.7699 12.2433 12.2527 12.5884 12.5958 13.3459 13.3503 13.7302 13.7412 k =-0.3095 0.3343 0.5958 ( 2292 PWs) bands (ev): -17.3929 -17.3928 -16.2895 -16.2860 -15.0664 -15.0615 -15.0118 -15.0089 -5.8072 -5.8041 -4.9151 -4.9083 -3.3668 -3.3640 -3.0345 -3.0230 -0.6728 -0.6654 -0.0500 -0.0430 0.4427 0.4443 0.8680 0.8768 1.5551 1.5595 1.8023 1.8093 2.6580 2.6680 2.7662 2.7718 12.2287 12.2381 12.5889 12.5966 13.3574 13.3616 13.7273 13.7384 k =-0.3163 0.3417 0.5858 ( 2293 PWs) bands (ev): -17.3966 -17.3966 -16.2853 -16.2818 -15.0684 -15.0637 -15.0097 -15.0066 -5.8165 -5.8135 -4.8916 -4.8849 -3.3840 -3.3818 -3.0300 -3.0185 -0.6728 -0.6657 -0.0303 -0.0241 0.4284 0.4292 0.8848 0.8934 1.5427 1.5469 1.7802 1.7873 2.6584 2.6682 2.7684 2.7733 12.2163 12.2258 12.5901 12.5979 13.3683 13.3722 13.7231 13.7342 k =-0.3231 0.3490 0.5758 ( 2291 PWs) bands (ev): -17.3998 -17.3998 -16.2816 -16.2781 -15.0703 -15.0656 -15.0077 -15.0046 -5.8245 -5.8214 -4.8713 -4.8648 -3.3993 -3.3976 -3.0258 -3.0144 -0.6722 -0.6652 -0.0132 -0.0080 0.4153 0.4156 0.9001 0.9088 1.5329 1.5369 1.7595 1.7667 2.6589 2.6683 2.7703 2.7745 12.2062 12.2157 12.5918 12.5996 13.3786 13.3823 13.7173 13.7284 k =-0.3299 0.3564 0.5658 ( 2290 PWs) bands (ev): -17.4026 -17.4025 -16.2786 -16.2751 -15.0719 -15.0674 -15.0060 -15.0027 -5.8311 -5.8279 -4.8545 -4.8481 -3.4125 -3.4112 -3.0220 -3.0106 -0.6709 -0.6641 0.0005 0.0047 0.4034 0.4048 0.9139 0.9225 1.5257 1.5295 1.7404 1.7477 2.6593 2.6685 2.7718 2.7754 12.1985 12.2079 12.5939 12.6019 13.3884 13.3918 13.7100 13.7211 k =-0.3367 0.3637 0.5557 ( 2288 PWs) bands (ev): -17.4047 -17.4047 -16.2761 -16.2727 -15.0733 -15.0690 -15.0045 -15.0010 -5.8361 -5.8330 -4.8414 -4.8351 -3.4234 -3.4221 -3.0186 -3.0072 -0.6689 -0.6623 0.0102 0.0133 0.3939 0.3966 0.9257 0.9342 1.5214 1.5251 1.7233 1.7306 2.6597 2.6687 2.7729 2.7759 12.1931 12.2025 12.5965 12.6046 13.3975 13.4007 13.7010 13.7121 k =-0.3435 0.3711 0.5457 ( 2283 PWs) bands (ev): -17.4063 -17.4062 -16.2744 -16.2709 -15.0745 -15.0703 -15.0032 -14.9996 -5.8396 -5.8364 -4.8322 -4.8259 -3.4320 -3.4302 -3.0156 -3.0043 -0.6664 -0.6599 0.0150 0.0172 0.3876 0.3915 0.9354 0.9438 1.5202 1.5237 1.7083 1.7157 2.6601 2.6688 2.7737 2.7762 12.1902 12.1996 12.5995 12.6077 13.4060 13.4091 13.6903 13.7016 k =-0.3503 0.3784 0.5357 ( 2287 PWs) bands (ev): -17.4072 -17.4072 -16.2733 -16.2698 -15.0756 -15.0715 -15.0022 -14.9984 -5.8415 -5.8384 -4.8270 -4.8208 -3.4378 -3.4355 -3.0130 -3.0017 -0.6632 -0.6568 0.0145 0.0162 0.3847 0.3899 0.9425 0.9508 1.5219 1.5253 1.6958 1.7033 2.6605 2.6690 2.7741 2.7763 12.1896 12.1990 12.6028 12.6111 13.4140 13.4169 13.6780 13.6893 k =-0.3571 0.3858 0.5257 ( 2285 PWs) bands (ev): -17.4075 -17.4075 -16.2729 -16.2694 -15.0764 -15.0725 -15.0014 -14.9975 -5.8419 -5.8387 -4.8259 -4.8198 -3.4409 -3.4379 -3.0108 -2.9996 -0.6595 -0.6532 0.0084 0.0103 0.3854 0.3918 0.9471 0.9552 1.5268 1.5300 1.6859 1.6935 2.6610 2.6692 2.7743 2.7761 12.1914 12.2007 12.6065 12.6149 13.4213 13.4241 13.6641 13.6756 k =-0.3571 0.3858 0.5257 ( 2285 PWs) bands (ev): -17.4075 -17.4075 -16.2729 -16.2694 -15.0764 -15.0725 -15.0014 -14.9975 -5.8419 -5.8387 -4.8259 -4.8198 -3.4409 -3.4379 -3.0108 -2.9996 -0.6595 -0.6532 0.0084 0.0103 0.3854 0.3918 0.9471 0.9552 1.5268 1.5300 1.6859 1.6935 2.6610 2.6692 2.7743 2.7761 12.1914 12.2007 12.6065 12.6149 13.4213 13.4241 13.6641 13.6756 k =-0.3503 0.3784 0.5156 ( 2287 PWs) bands (ev): -17.4193 -17.4193 -16.2595 -16.2560 -15.0761 -15.0722 -14.9961 -14.9921 -5.8891 -5.8859 -4.7982 -4.7920 -3.4640 -3.4608 -3.0013 -2.9899 -0.6775 -0.6711 -0.0074 -0.0057 0.4133 0.4194 0.9567 0.9650 1.5511 1.5542 1.7423 1.7497 2.6370 2.6454 2.7643 2.7662 12.1641 12.1737 12.6122 12.6206 13.4414 13.4447 13.6964 13.7081 k =-0.3434 0.3709 0.5055 ( 2291 PWs) bands (ev): -17.4323 -17.4323 -16.2447 -16.2411 -15.0756 -15.0716 -14.9907 -14.9865 -5.9375 -5.9343 -4.7705 -4.7642 -3.4875 -3.4842 -2.9922 -2.9807 -0.6932 -0.6868 -0.0209 -0.0193 0.4420 0.4480 0.9665 0.9751 1.5735 1.5766 1.7973 1.8047 2.6122 2.6208 2.7544 2.7562 12.1375 12.1473 12.6185 12.6268 13.4602 13.4639 13.7274 13.7393 k =-0.3365 0.3635 0.4954 ( 2295 PWs) bands (ev): -17.4466 -17.4465 -16.2283 -16.2247 -15.0748 -15.0708 -14.9851 -14.9807 -5.9870 -5.9838 -4.7429 -4.7365 -3.5113 -3.5079 -2.9837 -2.9720 -0.7068 -0.7003 -0.0319 -0.0305 0.4715 0.4773 0.9765 0.9852 1.5939 1.5970 1.8508 1.8581 2.5870 2.5957 2.7446 2.7464 12.1118 12.1219 12.6254 12.6336 13.4772 13.4814 13.7568 13.7689 k =-0.3296 0.3561 0.4853 ( 2297 PWs) bands (ev): -17.4621 -17.4620 -16.2104 -16.2068 -15.0738 -15.0697 -14.9793 -14.9748 -6.0373 -6.0342 -4.7156 -4.7091 -3.5355 -3.5319 -2.9757 -2.9640 -0.7182 -0.7115 -0.0402 -0.0391 0.5017 0.5073 0.9865 0.9955 1.6123 1.6155 1.9024 1.9095 2.5614 2.5701 2.7350 2.7368 12.0870 12.0974 12.6329 12.6409 13.4921 13.4967 13.7844 13.7966 k =-0.3228 0.3487 0.4751 ( 2291 PWs) bands (ev): -17.4788 -17.4787 -16.1911 -16.1874 -15.0725 -15.0684 -14.9733 -14.9687 -6.0884 -6.0853 -4.6887 -4.6822 -3.5599 -3.5562 -2.9684 -2.9566 -0.7275 -0.7207 -0.0458 -0.0449 0.5324 0.5378 0.9966 1.0058 1.6287 1.6320 1.9518 1.9588 2.5358 2.5446 2.7257 2.7275 12.0632 12.0738 12.6408 12.6487 13.5043 13.5094 13.8099 13.8222 k =-0.3159 0.3413 0.4650 ( 2299 PWs) bands (ev): -17.4966 -17.4965 -16.1702 -16.1666 -15.0710 -15.0669 -14.9672 -14.9625 -6.1402 -6.1372 -4.6623 -4.6557 -3.5845 -3.5807 -2.9619 -2.9500 -0.7348 -0.7279 -0.0485 -0.0477 0.5636 0.5689 1.0066 1.0161 1.6430 1.6465 1.9985 2.0054 2.5107 2.5193 2.7168 2.7186 12.0404 12.0513 12.6491 12.6569 13.5133 13.5188 13.8329 13.8452 k =-0.3090 0.3338 0.4549 ( 2291 PWs) bands (ev): -17.5155 -17.5154 -16.1479 -16.1443 -15.0693 -15.0651 -14.9610 -14.9562 -6.1926 -6.1897 -4.6365 -4.6299 -3.6092 -3.6053 -2.9561 -2.9441 -0.7403 -0.7332 -0.0481 -0.0475 0.5951 0.6003 1.0166 1.0264 1.6552 1.6588 2.0422 2.0487 2.4865 2.4949 2.7084 2.7102 12.0186 12.0298 12.6578 12.6655 13.5187 13.5247 13.8532 13.8655 k =-0.3022 0.3264 0.4448 ( 2291 PWs) bands (ev): -17.5354 -17.5353 -16.1242 -16.1206 -15.0672 -15.0631 -14.9546 -14.9497 -6.2455 -6.2426 -4.6115 -4.6048 -3.6340 -3.6299 -2.9511 -2.9392 -0.7440 -0.7368 -0.0445 -0.0440 0.6269 0.6320 1.0265 1.0365 1.6652 1.6690 2.0820 2.0879 2.4642 2.4722 2.7007 2.7023 11.9978 12.0093 12.6669 12.6744 13.5200 13.5263 13.8705 13.8828 k =-0.2953 0.3190 0.4347 ( 2293 PWs) bands (ev): -17.5562 -17.5561 -16.0992 -16.0955 -15.0650 -15.0608 -14.9481 -14.9431 -6.2988 -6.2960 -4.5872 -4.5805 -3.6587 -3.6545 -2.9471 -2.9351 -0.7462 -0.7388 -0.0376 -0.0371 0.6588 0.6638 1.0362 1.0465 1.6731 1.6770 2.1168 2.1219 2.4449 2.4521 2.6936 2.6952 11.9780 11.9897 12.6764 12.6837 13.5166 13.5232 13.8847 13.8968 k =-0.2884 0.3116 0.4246 ( 2289 PWs) bands (ev): -17.5779 -17.5778 -16.0728 -16.0692 -15.0626 -15.0584 -14.9415 -14.9365 -6.3524 -6.3497 -4.5637 -4.5570 -3.6833 -3.6790 -2.9440 -2.9321 -0.7469 -0.7394 -0.0273 -0.0267 0.6907 0.6957 1.0457 1.0564 1.6788 1.6830 2.1452 2.1491 2.4303 2.4362 2.6875 2.6890 11.9590 11.9709 12.6861 12.6932 13.5079 13.5148 13.8956 13.9076 k =-0.2816 0.3042 0.4145 ( 2291 PWs) bands (ev): -17.6003 -17.6002 -16.0452 -16.0416 -15.0599 -15.0558 -14.9348 -14.9297 -6.4062 -6.4036 -4.5412 -4.5345 -3.7077 -3.7034 -2.9419 -2.9300 -0.7463 -0.7387 -0.0135 -0.0128 0.7223 0.7273 1.0550 1.0661 1.6824 1.6868 2.1653 2.1675 2.4222 2.4262 2.6824 2.6837 11.9407 11.9528 12.6962 12.7031 13.4933 13.5004 13.9034 13.9152 k =-0.2747 0.2967 0.4044 ( 2289 PWs) bands (ev): -17.6234 -17.6233 -16.0165 -16.0129 -15.0571 -15.0529 -14.9280 -14.9229 -6.4601 -6.4576 -4.5196 -4.5128 -3.7319 -3.7275 -2.9409 -2.9290 -0.7446 -0.7369 0.0039 0.0048 0.7535 0.7586 1.0642 1.0757 1.6840 1.6886 2.1751 2.1765 2.4218 2.4237 2.6786 2.6797 11.9230 11.9353 12.7067 12.7134 13.4725 13.4796 13.9084 13.9198 k =-0.2678 0.2893 0.3943 ( 2301 PWs) bands (ev): -17.6472 -17.6470 -15.9867 -15.9832 -15.0541 -15.0500 -14.9212 -14.9160 -6.5141 -6.5117 -4.4988 -4.4922 -3.7559 -3.7513 -2.9410 -2.9292 -0.7419 -0.7340 0.0249 0.0259 0.7840 0.7892 1.0732 1.0853 1.6836 1.6884 2.1738 2.1769 2.4284 2.4290 2.6762 2.6771 11.9058 11.9182 12.7175 12.7240 13.4448 13.4519 13.9108 13.9219 k =-0.2610 0.2819 0.3842 ( 2309 PWs) bands (ev): -17.6714 -17.6712 -15.9559 -15.9524 -15.0509 -15.0468 -14.9142 -14.9090 -6.5681 -6.5658 -4.4791 -4.4724 -3.7795 -3.7749 -2.9422 -2.9305 -0.7382 -0.7303 0.0494 0.0505 0.8133 0.8189 1.0823 1.0949 1.6814 1.6864 2.1645 2.1693 2.4393 2.4412 2.6754 2.6760 11.8887 11.9011 12.7288 12.7349 13.4101 13.4172 13.9113 13.9219 k =-0.2541 0.2745 0.3741 ( 2309 PWs) bands (ev): -17.6960 -17.6959 -15.9242 -15.9207 -15.0476 -15.0436 -14.9073 -14.9021 -6.6220 -6.6198 -4.4602 -4.4536 -3.8027 -3.7980 -2.9446 -2.9330 -0.7337 -0.7258 0.0775 0.0787 0.8412 0.8470 1.0918 1.1051 1.6775 1.6828 2.1499 2.1559 2.4533 2.4561 2.6764 2.6768 11.8716 11.8841 12.7404 12.7461 13.3685 13.3755 13.9103 13.9204 k =-0.2472 0.2671 0.3639 ( 2309 PWs) bands (ev): -17.7210 -17.7208 -15.8916 -15.8882 -15.0442 -15.0402 -14.9003 -14.8951 -6.6757 -6.6736 -4.4422 -4.4357 -3.8254 -3.8206 -2.9482 -2.9367 -0.7285 -0.7205 0.1090 0.1103 0.8669 0.8731 1.1021 1.1160 1.6722 1.6776 2.1321 2.1388 2.4683 2.4716 2.6791 2.6799 11.8541 11.8666 12.7525 12.7576 13.3203 13.3272 13.9084 13.9179 k =-0.2404 0.2597 0.3538 ( 2301 PWs) bands (ev): -17.7461 -17.7460 -15.8583 -15.8549 -15.0407 -15.0368 -14.8932 -14.8880 -6.7291 -6.7272 -4.4251 -4.4186 -3.8477 -3.8428 -2.9531 -2.9416 -0.7226 -0.7146 0.1439 0.1452 0.8898 0.8963 1.1138 1.1282 1.6656 1.6712 2.1125 2.1197 2.4829 2.4863 2.6837 2.6850 11.8361 11.8485 12.7648 12.7693 13.2661 13.2732 13.9058 13.9148 k =-0.2335 0.2522 0.3437 ( 2305 PWs) bands (ev): -17.7715 -17.7714 -15.8243 -15.8209 -15.0371 -15.0332 -14.8862 -14.8810 -6.7823 -6.7805 -4.4088 -4.4024 -3.8693 -3.8644 -2.9591 -2.9478 -0.7160 -0.7081 0.1818 0.1831 0.9092 0.9159 1.1275 1.1423 1.6580 1.6638 2.0919 2.0994 2.4961 2.4993 2.6900 2.6920 11.8172 11.8293 12.7770 12.7805 13.2072 13.2145 13.9028 13.9114 k =-0.2266 0.2448 0.3336 ( 2305 PWs) bands (ev): -17.7969 -17.7968 -15.7898 -15.7864 -15.0334 -15.0296 -14.8792 -14.8740 -6.8351 -6.8334 -4.3933 -4.3870 -3.8904 -3.8854 -2.9665 -2.9553 -0.7088 -0.7009 0.2227 0.2240 0.9244 0.9312 1.1439 1.1587 1.6496 1.6555 2.0709 2.0785 2.5077 2.5106 2.6979 2.7005 11.7970 11.8089 12.7883 12.7905 13.1452 13.1532 13.8997 13.9078 k =-0.2198 0.2374 0.3235 ( 2319 PWs) bands (ev): -17.8223 -17.8222 -15.7547 -15.7514 -15.0297 -15.0260 -14.8722 -14.8671 -6.8874 -6.8858 -4.3786 -4.3724 -3.9108 -3.9057 -2.9751 -2.9641 -0.7011 -0.6933 0.2662 0.2675 0.9351 0.9416 1.1632 1.1779 1.6408 1.6468 2.0497 2.0574 2.5177 2.5203 2.7070 2.7102 11.7753 11.7868 12.7960 12.7978 13.0830 13.0923 13.8965 13.9042 k =-0.2129 0.2300 0.3134 ( 2315 PWs) bands (ev): -17.8477 -17.8475 -15.7193 -15.7160 -15.0260 -15.0223 -14.8652 -14.8602 -6.9392 -6.9377 -4.3645 -4.3585 -3.9305 -3.9254 -2.9849 -2.9741 -0.6928 -0.6850 0.3123 0.3136 0.9412 0.9472 1.1855 1.1997 1.6317 1.6377 2.0287 2.0364 2.5262 2.5285 2.7166 2.7204 11.7518 11.7628 12.7944 12.7990 13.0264 13.0379 13.8934 13.9007 k =-0.2060 0.2226 0.3033 ( 2315 PWs) bands (ev): -17.8729 -17.8727 -15.6835 -15.6803 -15.0222 -15.0186 -14.8583 -14.8533 -6.9904 -6.9891 -4.3511 -4.3452 -3.9494 -3.9443 -2.9960 -2.9853 -0.6839 -0.6763 0.3606 0.3618 0.9430 0.9484 1.2104 1.2239 1.6225 1.6285 2.0078 2.0155 2.5338 2.5358 2.7264 2.7306 11.7261 11.7365 12.7760 12.7843 12.9852 12.9993 13.8902 13.8973 k =-0.1992 0.2151 0.2932 ( 2315 PWs) bands (ev): -17.8978 -17.8977 -15.6476 -15.6444 -15.0184 -15.0149 -14.8514 -14.8466 -7.0410 -7.0397 -4.3383 -4.3325 -3.9676 -3.9624 -3.0083 -2.9978 -0.6745 -0.6670 0.4108 0.4120 0.9410 0.9457 1.2372 1.2500 1.6134 1.6194 1.9872 1.9949 2.5406 2.5424 2.7359 2.7405 11.6979 11.7077 12.7349 12.7452 12.9687 12.9835 13.8872 13.8939 k =-0.1923 0.2077 0.2831 ( 2315 PWs) bands (ev): -17.9225 -17.9224 -15.6115 -15.6084 -15.0146 -15.0112 -14.8447 -14.8399 -7.0908 -7.0896 -4.3261 -4.3204 -3.9850 -3.9798 -3.0218 -3.0115 -0.6646 -0.6572 0.4627 0.4638 0.9356 0.9398 1.2654 1.2776 1.6045 1.6105 1.9670 1.9746 2.5469 2.5485 2.7448 2.7497 11.6671 11.6762 12.6757 12.6862 12.9731 12.9869 13.8841 13.8906 k =-0.1854 0.2003 0.2730 ( 2303 PWs) bands (ev): -17.9468 -17.9467 -15.5754 -15.5724 -15.0109 -15.0075 -14.8380 -14.8333 -7.1398 -7.1387 -4.3143 -4.3088 -4.0015 -3.9963 -3.0364 -3.0263 -0.6541 -0.6469 0.5160 0.5170 0.9275 0.9312 1.2946 1.3063 1.5960 1.6018 1.9471 1.9546 2.5530 2.5546 2.7528 2.7579 11.6334 11.6417 12.6069 12.6172 12.9896 13.0021 13.8810 13.8874 k =-0.1786 0.1929 0.2628 ( 2299 PWs) bands (ev): -17.9707 -17.9706 -15.5394 -15.5365 -15.0071 -15.0039 -14.8314 -14.8268 -7.1879 -7.1869 -4.3030 -4.2976 -4.0171 -4.0119 -3.0521 -3.0422 -0.6432 -0.6362 0.5704 0.5713 0.9171 0.9203 1.3244 1.3356 1.5877 1.5934 1.9276 1.9351 2.5590 2.5605 2.7597 2.7649 11.5967 11.6042 12.5340 12.5442 13.0129 13.0242 13.8779 13.8841 k =-0.1717 0.1855 0.2527 ( 2299 PWs) bands (ev): -17.9942 -17.9941 -15.5036 -15.5007 -15.0035 -15.0003 -14.8249 -14.8205 -7.2351 -7.2342 -4.2922 -4.2869 -4.0318 -4.0266 -3.0689 -3.0592 -0.6319 -0.6250 0.6256 0.6264 0.9048 0.9077 1.3545 1.3653 1.5799 1.5854 1.9086 1.9160 2.5651 2.5666 2.7653 2.7707 11.5569 11.5634 12.4600 12.4702 13.0404 13.0507 13.8747 13.8807 k =-0.1648 0.1780 0.2426 ( 2309 PWs) bands (ev): -18.0171 -18.0170 -15.4680 -15.4652 -14.9999 -14.9968 -14.8186 -14.8143 -7.2812 -7.2805 -4.2817 -4.2767 -4.0456 -4.0404 -3.0865 -3.0771 -0.6201 -0.6134 0.6812 0.6818 0.8911 0.8938 1.3845 1.3950 1.5724 1.5777 1.8900 1.8974 2.5713 2.5727 2.7697 2.7751 11.5138 11.5195 12.3866 12.3968 13.0711 13.0806 13.8714 13.8772 k =-0.1580 0.1706 0.2325 ( 2319 PWs) bands (ev): -18.0395 -18.0394 -15.4329 -15.4302 -14.9963 -14.9934 -14.8124 -14.8082 -7.3263 -7.3256 -4.2717 -4.2668 -4.0585 -4.0533 -3.1051 -3.0959 -0.6080 -0.6015 0.7369 0.7374 0.8763 0.8788 1.4144 1.4247 1.5652 1.5703 1.8721 1.8794 2.5776 2.5790 2.7728 2.7781 11.4677 11.4726 12.3149 12.3252 13.1043 13.1130 13.8679 13.8735 k =-0.1511 0.1632 0.2224 ( 2319 PWs) bands (ev): -18.0612 -18.0611 -15.3982 -15.3956 -14.9929 -14.9900 -14.8064 -14.8023 -7.3702 -7.3696 -4.2619 -4.2572 -4.0704 -4.0653 -3.1244 -3.1154 -0.5955 -0.5892 0.7923 0.7926 0.8610 0.8632 1.4440 1.4541 1.5584 1.5633 1.8548 1.8620 2.5841 2.5855 2.7746 2.7799 11.4187 11.4227 12.2457 12.2560 13.1396 13.1476 13.8643 13.8698 k =-0.1442 0.1558 0.2123 ( 2319 PWs) bands (ev): -18.0823 -18.0822 -15.3641 -15.3615 -14.9895 -14.9868 -14.8006 -14.7966 -7.4129 -7.4124 -4.2525 -4.2480 -4.0814 -4.0763 -3.1443 -3.1356 -0.5828 -0.5767 0.8398 0.8421 0.8513 0.8534 1.4730 1.4831 1.5521 1.5567 1.8382 1.8455 2.5908 2.5922 2.7751 2.7804 11.3669 11.3702 12.1796 12.1898 13.1765 13.1839 13.8606 13.8658 k =-0.1374 0.1484 0.2022 ( 2323 PWs) bands (ev): -18.1026 -18.1026 -15.3306 -15.3282 -14.9862 -14.9836 -14.7949 -14.7911 -7.4543 -7.4538 -4.2435 -4.2391 -4.0914 -4.0863 -3.1648 -3.1564 -0.5699 -0.5640 0.8275 0.8295 0.9020 0.9028 1.5011 1.5114 1.5463 1.5507 1.8224 1.8297 2.5975 2.5989 2.7744 2.7796 11.3128 11.3155 12.1167 12.1269 13.2148 13.2216 13.8566 13.8617 k =-0.1305 0.1410 0.1921 ( 2323 PWs) bands (ev): -18.1223 -18.1222 -15.2980 -15.2957 -14.9831 -14.9806 -14.7894 -14.7858 -7.4942 -7.4938 -4.2347 -4.2306 -4.1004 -4.0954 -3.1858 -3.1776 -0.5568 -0.5512 0.8112 0.8132 0.9546 0.9553 1.5267 1.5362 1.5443 1.5467 1.8074 1.8149 2.6043 2.6057 2.7727 2.7777 11.2569 11.2589 12.0573 12.0673 13.2541 13.2604 13.8525 13.8574 k =-0.1236 0.1335 0.1820 ( 2321 PWs) bands (ev): -18.1411 -18.1410 -15.2663 -15.2640 -14.9800 -14.9776 -14.7842 -14.7808 -7.5327 -7.5324 -4.2263 -4.2223 -4.1085 -4.1036 -3.2070 -3.1992 -0.5437 -0.5383 0.7950 0.7968 1.0055 1.0062 1.5337 1.5369 1.5598 1.5675 1.7934 1.8010 2.6112 2.6126 2.7699 2.7748 11.1995 11.2011 12.0015 12.0113 13.2942 13.3000 13.8483 13.8530 k =-0.1168 0.1261 0.1719 ( 2319 PWs) bands (ev): -18.1591 -18.1590 -15.2355 -15.2334 -14.9771 -14.9748 -14.7791 -14.7759 -7.5697 -7.5694 -4.2181 -4.2144 -4.1156 -4.1108 -3.2285 -3.2209 -0.5305 -0.5254 0.7791 0.7807 1.0541 1.0550 1.5305 1.5334 1.5845 1.5935 1.7803 1.7883 2.6180 2.6194 2.7663 2.7710 11.1414 11.1425 11.9493 11.9587 13.3347 13.3401 13.8439 13.8484 k =-0.1099 0.1187 0.1618 ( 2319 PWs) bands (ev): -18.1762 -18.1762 -15.2059 -15.2038 -14.9743 -14.9722 -14.7743 -14.7713 -7.6051 -7.6048 -4.2103 -4.2068 -4.1218 -4.1171 -3.2500 -3.2427 -0.5175 -0.5126 0.7635 0.7651 1.0999 1.1009 1.5279 1.5305 1.6091 1.6188 1.7683 1.7767 2.6248 2.6262 2.7618 2.7664 11.0830 11.0838 11.9005 11.9095 13.3754 13.3803 13.8394 13.8437 k =-0.1030 0.1113 0.1516 ( 2319 PWs) bands (ev): -18.1925 -18.1924 -15.1774 -15.1755 -14.9716 -14.9697 -14.7697 -14.7669 -7.6387 -7.6386 -4.2028 -4.1995 -4.1272 -4.1226 -3.2713 -3.2644 -0.5046 -0.5000 0.7485 0.7500 1.1421 1.1433 1.5269 1.5291 1.6326 1.6432 1.7572 1.7664 2.6315 2.6328 2.7568 2.7611 11.0250 11.0256 11.8551 11.8637 13.4158 13.4203 13.8349 13.8390 k =-0.0961 0.1039 0.1415 ( 2315 PWs) bands (ev): -18.2078 -18.2077 -15.1502 -15.1484 -14.9691 -14.9673 -14.7654 -14.7627 -7.6706 -7.6705 -4.1957 -4.1926 -4.1317 -4.1272 -3.2924 -3.2858 -0.4920 -0.4876 0.7342 0.7356 1.1800 1.1815 1.5281 1.5299 1.6546 1.6664 1.7472 1.7576 2.6380 2.6393 2.7512 2.7553 10.9680 10.9684 11.8130 11.8211 13.4557 13.4599 13.8303 13.8342 k =-0.0893 0.0964 0.1314 ( 2309 PWs) bands (ev): -18.2222 -18.2221 -15.1244 -15.1228 -14.9667 -14.9650 -14.7613 -14.7588 -7.7007 -7.7006 -4.1889 -4.1860 -4.1353 -4.1311 -3.3131 -3.3068 -0.4798 -0.4756 0.7207 0.7219 1.2130 1.2148 1.5322 1.5334 1.6744 1.6884 1.7382 1.7509 2.6443 2.6456 2.7452 2.7491 10.9125 10.9128 11.7741 11.7817 13.4948 13.4986 13.8258 13.8294 k =-0.0824 0.0890 0.1213 ( 2297 PWs) bands (ev): -18.2356 -18.2355 -15.1001 -15.0986 -14.9645 -14.9629 -14.7575 -14.7552 -7.7289 -7.7288 -4.1825 -4.1799 -4.1382 -4.1342 -3.3331 -3.3272 -0.4679 -0.4641 0.7079 0.7091 1.2403 1.2424 1.5394 1.5403 1.6907 1.7087 1.7307 1.7474 2.6504 2.6515 2.7390 2.7427 10.8591 10.8593 11.7383 11.7454 13.5326 13.5361 13.8213 13.8247 k =-0.0755 0.0816 0.1112 ( 2297 PWs) bands (ev): -18.2480 -18.2480 -15.0774 -15.0760 -14.9625 -14.9610 -14.7540 -14.7519 -7.7551 -7.7550 -4.1765 -4.1741 -4.1404 -4.1366 -3.3524 -3.3469 -0.4566 -0.4531 0.6960 0.6971 1.2618 1.2641 1.5501 1.5507 1.7012 1.7200 1.7316 1.7493 2.6561 2.6572 2.7328 2.7362 10.8083 10.8083 11.7056 11.7121 13.5690 13.5722 13.8170 13.8202 k =-0.0687 0.0742 0.1011 ( 2293 PWs) bands (ev): -18.2594 -18.2594 -15.0563 -15.0550 -14.9606 -14.9592 -14.7507 -14.7488 -7.7793 -7.7792 -4.1710 -4.1688 -4.1419 -4.1384 -3.3708 -3.3657 -0.4459 -0.4427 0.6851 0.6861 1.2777 1.2801 1.5638 1.5642 1.7048 1.7153 1.7481 1.7575 2.6614 2.6624 2.7265 2.7296 10.7604 10.7604 11.6758 11.6817 13.6035 13.6064 13.8130 13.8158 k =-0.0618 0.0668 0.0910 ( 2295 PWs) bands (ev): -18.2698 -18.2698 -15.0370 -15.0358 -14.9588 -14.9576 -14.7478 -14.7460 -7.8014 -7.8013 -4.1659 -4.1640 -4.1429 -4.1397 -3.3881 -3.3834 -0.4360 -0.4330 0.6751 0.6760 1.2886 1.2910 1.5798 1.5802 1.7040 1.7100 1.7645 1.7695 2.6664 2.6673 2.7205 2.7233 10.7159 10.7159 11.6489 11.6542 13.6358 13.6384 13.8091 13.8117 k =-0.0549 0.0593 0.0809 ( 2299 PWs) bands (ev): -18.2791 -18.2791 -15.0195 -15.0184 -14.9572 -14.9562 -14.7451 -14.7436 -7.8213 -7.8212 -4.1613 -4.1596 -4.1433 -4.1405 -3.4041 -3.3998 -0.4268 -0.4241 0.6661 0.6669 1.2956 1.2979 1.5970 1.5975 1.7017 1.7053 1.7795 1.7822 2.6709 2.6716 2.7147 2.7173 10.6751 10.6752 11.6249 11.6296 13.6655 13.6679 13.8057 13.8080 k =-0.0481 0.0519 0.0708 ( 2307 PWs) bands (ev): -18.2874 -18.2874 -15.0038 -15.0029 -14.9558 -14.9549 -14.7427 -14.7414 -7.8390 -7.8390 -4.1572 -4.1558 -4.1433 -4.1410 -3.4187 -3.4149 -0.4184 -0.4161 0.6581 0.6588 1.2997 1.3018 1.6143 1.6148 1.6991 1.7014 1.7930 1.7945 2.6749 2.6755 2.7094 2.7117 10.6384 10.6385 11.6037 11.6079 13.6924 13.6946 13.8026 13.8047 k =-0.0412 0.0445 0.0607 ( 2301 PWs) bands (ev): -18.2946 -18.2946 -14.9902 -14.9894 -14.9545 -14.9538 -14.7406 -14.7395 -7.8545 -7.8544 -4.1538 -4.1526 -4.1428 -4.1410 -3.4316 -3.4283 -0.4110 -0.4090 0.6511 0.6518 1.3018 1.3037 1.6308 1.6313 1.6968 1.6983 1.8048 1.8057 2.6783 2.6788 2.7047 2.7067 10.6060 10.6061 11.5855 11.5890 13.7161 13.7181 13.8002 13.8020 k =-0.0343 0.0371 0.0505 ( 2305 PWs) bands (ev): -18.3007 -18.3007 -14.9786 -14.9779 -14.9534 -14.9528 -14.7388 -14.7379 -7.8676 -7.8676 -4.1509 -4.1499 -4.1421 -4.1409 -3.4429 -3.4400 -0.4046 -0.4030 0.6453 0.6458 1.3026 1.3042 1.6454 1.6458 1.6952 1.6961 1.8149 1.8154 2.6812 2.6815 2.7007 2.7024 10.5783 10.5783 11.5700 11.5730 13.7362 13.7380 13.7985 13.8000 k =-0.0275 0.0297 0.0404 ( 2305 PWs) bands (ev): -18.3057 -18.3057 -14.9691 -14.9685 -14.9523 -14.9519 -14.7374 -14.7366 -7.8784 -7.8784 -4.1488 -4.1479 -4.1412 -4.1404 -3.4522 -3.4499 -0.3993 -0.3979 0.6404 0.6408 1.3027 1.3040 1.6575 1.6578 1.6944 1.6949 1.8232 1.8235 2.6833 2.6835 2.6975 2.6990 10.5553 10.5553 11.5575 11.5598 13.7522 13.7538 13.7978 13.7991 k =-0.0206 0.0223 0.0303 ( 2303 PWs) bands (ev): -18.3096 -18.3096 -14.9618 -14.9614 -14.9513 -14.9510 -14.7362 -14.7356 -7.8869 -7.8869 -4.1472 -4.1464 -4.1402 -4.1399 -3.4595 -3.4578 -0.3950 -0.3940 0.6367 0.6370 1.3024 1.3034 1.6662 1.6665 1.6947 1.6951 1.8297 1.8299 2.6845 2.6847 2.6954 2.6966 10.5372 10.5373 11.5477 11.5495 13.7638 13.7650 13.7985 13.7994 k =-0.0137 0.0148 0.0202 ( 2299 PWs) bands (ev): -18.3124 -18.3124 -14.9570 -14.9566 -14.9502 -14.9501 -14.7353 -14.7349 -7.8929 -7.8929 -4.1461 -4.1455 -4.1394 -4.1393 -3.4647 -3.4636 -0.3919 -0.3912 0.6340 0.6342 1.3021 1.3028 1.6716 1.6718 1.6961 1.6963 1.8344 1.8345 2.6850 2.6852 2.6944 2.6952 10.5242 10.5243 11.5409 11.5421 13.7708 13.7717 13.8005 13.8010 k =-0.0069 0.0074 0.0101 ( 2301 PWs) bands (ev): -18.3141 -18.3141 -14.9545 -14.9544 -14.9490 -14.9489 -14.7348 -14.7346 -7.8966 -7.8966 -4.1454 -4.1451 -4.1389 -4.1389 -3.4678 -3.4672 -0.3899 -0.3896 0.6324 0.6326 1.3019 1.3022 1.6741 1.6743 1.6977 1.6978 1.8372 1.8373 2.6850 2.6851 2.6942 2.6946 10.5164 10.5164 11.5369 11.5375 13.7743 13.7747 13.8026 13.8028 k = 0.0000 0.0000 0.0000 ( 2301 PWs) bands (ev): -18.3146 -18.3146 -14.9538 -14.9538 -14.9484 -14.9484 -14.7345 -14.7345 -7.8978 -7.8978 -4.1451 -4.1451 -4.1387 -4.1387 -3.4686 -3.4686 -0.3892 -0.3892 0.6320 0.6320 1.3019 1.3019 1.6749 1.6749 1.6984 1.6984 1.8382 1.8382 2.6850 2.6850 2.6943 2.6943 10.5138 10.5138 11.5357 11.5357 13.7754 13.7754 13.8036 13.8036 k = 0.0000 0.0000 0.0000 ( 2301 PWs) bands (ev): -18.3146 -18.3146 -14.9538 -14.9538 -14.9484 -14.9484 -14.7345 -14.7345 -7.8978 -7.8978 -4.1451 -4.1451 -4.1387 -4.1387 -3.4686 -3.4686 -0.3892 -0.3892 0.6320 0.6320 1.3019 1.3019 1.6749 1.6749 1.6984 1.6984 1.8382 1.8382 2.6850 2.6850 2.6943 2.6943 10.5138 10.5138 11.5357 11.5357 13.7754 13.7754 13.8036 13.8036 k = 0.0104 0.0096-0.0000 ( 2301 PWs) bands (ev): -18.3140 -18.3140 -14.9539 -14.9539 -14.9485 -14.9485 -14.7360 -14.7360 -7.8960 -7.8960 -4.1442 -4.1442 -4.1379 -4.1379 -3.4694 -3.4694 -0.3885 -0.3885 0.6311 0.6311 1.3020 1.3020 1.6741 1.6741 1.6976 1.6976 1.8365 1.8365 2.6850 2.6850 2.6943 2.6943 10.5164 10.5164 11.5375 11.5375 13.7736 13.7736 13.8017 13.8017 k = 0.0208 0.0193-0.0000 ( 2301 PWs) bands (ev): -18.3121 -18.3121 -14.9543 -14.9543 -14.9489 -14.9489 -14.7403 -14.7403 -7.8905 -7.8905 -4.1417 -4.1417 -4.1353 -4.1353 -3.4718 -3.4718 -0.3863 -0.3863 0.6286 0.6286 1.3020 1.3020 1.6717 1.6717 1.6952 1.6952 1.8313 1.8313 2.6849 2.6849 2.6943 2.6943 10.5241 10.5241 11.5429 11.5429 13.7682 13.7682 13.7963 13.7963 k = 0.0312 0.0289-0.0000 ( 2309 PWs) bands (ev): -18.3091 -18.3091 -14.9549 -14.9549 -14.9495 -14.9495 -14.7474 -14.7474 -7.8814 -7.8814 -4.1375 -4.1375 -4.1311 -4.1311 -3.4759 -3.4759 -0.3827 -0.3827 0.6244 0.6244 1.3021 1.3021 1.6676 1.6676 1.6912 1.6912 1.8226 1.8226 2.6847 2.6847 2.6942 2.6942 10.5368 10.5368 11.5518 11.5518 13.7593 13.7593 13.7872 13.7872 k = 0.0417 0.0386-0.0000 ( 2305 PWs) bands (ev): -18.3047 -18.3047 -14.9557 -14.9557 -14.9503 -14.9503 -14.7574 -14.7574 -7.8687 -7.8687 -4.1316 -4.1316 -4.1252 -4.1252 -3.4815 -3.4815 -0.3776 -0.3776 0.6186 0.6186 1.3022 1.3022 1.6620 1.6620 1.6856 1.6856 1.8106 1.8106 2.6845 2.6845 2.6943 2.6943 10.5547 10.5547 11.5641 11.5641 13.7471 13.7471 13.7748 13.7748 k = 0.0521 0.0482-0.0000 ( 2301 PWs) bands (ev): -18.2992 -18.2992 -14.9567 -14.9567 -14.9513 -14.9513 -14.7701 -14.7701 -7.8524 -7.8524 -4.1240 -4.1240 -4.1176 -4.1176 -3.4888 -3.4888 -0.3711 -0.3711 0.6112 0.6112 1.3022 1.3022 1.6546 1.6546 1.6783 1.6783 1.7954 1.7954 2.6844 2.6844 2.6944 2.6944 10.5774 10.5774 11.5800 11.5800 13.7316 13.7316 13.7590 13.7590 k = 0.0625 0.0579-0.0000 ( 2301 PWs) bands (ev): -18.2924 -18.2924 -14.9580 -14.9580 -14.9525 -14.9525 -14.7856 -14.7856 -7.8326 -7.8326 -4.1148 -4.1148 -4.1083 -4.1083 -3.4977 -3.4977 -0.3632 -0.3632 0.6023 0.6023 1.3020 1.3020 1.6456 1.6456 1.6693 1.6693 1.7772 1.7772 2.6844 2.6844 2.6945 2.6945 10.6051 10.6051 11.5992 11.5992 13.7130 13.7130 13.7401 13.7401 k = 0.0729 0.0675-0.0000 ( 2301 PWs) bands (ev): -18.2844 -18.2844 -14.9594 -14.9594 -14.9540 -14.9540 -14.8037 -14.8037 -7.8094 -7.8094 -4.1040 -4.1040 -4.0975 -4.0975 -3.5081 -3.5081 -0.3538 -0.3538 0.5918 0.5918 1.3016 1.3016 1.6349 1.6349 1.6587 1.6587 1.7561 1.7561 2.6844 2.6844 2.6949 2.6949 10.6374 10.6374 11.6216 11.6216 13.6916 13.6916 13.7184 13.7184 k = 0.0833 0.0771-0.0000 ( 2309 PWs) bands (ev): -18.2751 -18.2751 -14.9611 -14.9611 -14.9557 -14.9557 -14.8244 -14.8244 -7.7829 -7.7829 -4.0916 -4.0916 -4.0850 -4.0850 -3.5201 -3.5201 -0.3432 -0.3432 0.5798 0.5798 1.3008 1.3008 1.6224 1.6224 1.6463 1.6463 1.7323 1.7323 2.6847 2.6847 2.6954 2.6954 10.6744 10.6744 11.6473 11.6473 13.6675 13.6675 13.6939 13.6939 k = 0.0938 0.0868-0.0000 ( 2301 PWs) bands (ev): -18.2647 -18.2647 -14.9630 -14.9630 -14.9576 -14.9576 -14.8475 -14.8475 -7.7530 -7.7530 -4.0776 -4.0776 -4.0710 -4.0710 -3.5337 -3.5337 -0.3311 -0.3311 0.5664 0.5664 1.2995 1.2995 1.6081 1.6081 1.6321 1.6321 1.7062 1.7062 2.6852 2.6852 2.6962 2.6962 10.7158 10.7158 11.6761 11.6761 13.6410 13.6410 13.6671 13.6671 k = 0.1042 0.0964-0.0000 ( 2301 PWs) bands (ev): -18.2531 -18.2531 -14.9651 -14.9651 -14.9596 -14.9596 -14.8731 -14.8731 -7.7200 -7.7200 -4.0620 -4.0620 -4.0554 -4.0554 -3.5489 -3.5489 -0.3176 -0.3176 0.5517 0.5517 1.2973 1.2973 1.5920 1.5920 1.6162 1.6162 1.6782 1.6782 2.6861 2.6861 2.6972 2.6972 10.7614 10.7614 11.7078 11.7078 13.6125 13.6125 13.6381 13.6381 k = 0.1146 0.1061-0.0000 ( 2301 PWs) bands (ev): -18.2402 -18.2402 -14.9674 -14.9674 -14.9619 -14.9619 -14.9010 -14.9010 -7.6839 -7.6839 -4.0450 -4.0450 -4.0383 -4.0383 -3.5656 -3.5656 -0.3029 -0.3029 0.5357 0.5357 1.2941 1.2941 1.5742 1.5742 1.5985 1.5985 1.6486 1.6486 2.6873 2.6873 2.6987 2.6987 10.8112 10.8112 11.7423 11.7423 13.5820 13.5820 13.6072 13.6072 k = 0.1250 0.1157-0.0000 ( 2301 PWs) bands (ev): -18.2262 -18.2262 -14.9699 -14.9699 -14.9643 -14.9643 -14.9310 -14.9310 -7.6448 -7.6448 -4.0266 -4.0266 -4.0198 -4.0198 -3.5838 -3.5838 -0.2868 -0.2868 0.5186 0.5186 1.2893 1.2893 1.5544 1.5544 1.5790 1.5790 1.6181 1.6181 2.6889 2.6889 2.7005 2.7005 10.8648 10.8648 11.7795 11.7795 13.5499 13.5499 13.5746 13.5746 k = 0.1354 0.1254-0.0000 ( 2289 PWs) bands (ev): -18.2110 -18.2110 -14.9735 -14.9735 -14.9668 -14.9668 -14.9623 -14.9623 -7.6029 -7.6029 -4.0067 -4.0067 -3.9998 -3.9998 -3.6036 -3.6036 -0.2695 -0.2695 0.5004 0.5004 1.2824 1.2824 1.5329 1.5329 1.5577 1.5577 1.5872 1.5872 2.6911 2.6911 2.7028 2.7028 10.9222 10.9222 11.8192 11.8192 13.5164 13.5164 13.5407 13.5407 k = 0.1458 0.1350-0.0000 ( 2297 PWs) bands (ev): -18.1947 -18.1947 -14.9984 -14.9984 -14.9744 -14.9744 -14.9696 -14.9696 -7.5582 -7.5582 -3.9855 -3.9855 -3.9786 -3.9786 -3.6248 -3.6248 -0.2509 -0.2509 0.4812 0.4812 1.2728 1.2728 1.5098 1.5098 1.5346 1.5346 1.5567 1.5567 2.6937 2.6937 2.7055 2.7055 10.9830 10.9830 11.8612 11.8612 13.4817 13.4817 13.5055 13.5055 k = 0.1562 0.1446-0.0000 ( 2306 PWs) bands (ev): -18.1773 -18.1773 -15.0342 -15.0342 -14.9775 -14.9775 -14.9724 -14.9724 -7.5109 -7.5109 -3.9631 -3.9631 -3.9560 -3.9560 -3.6476 -3.6476 -0.2312 -0.2312 0.4611 0.4611 1.2596 1.2596 1.4852 1.4852 1.5098 1.5098 1.5274 1.5274 2.6969 2.6969 2.7088 2.7088 11.0470 11.0470 11.9053 11.9053 13.4461 13.4461 13.4694 13.4694 k = 0.1667 0.1543-0.0000 ( 2306 PWs) bands (ev): -18.1587 -18.1587 -15.0720 -15.0720 -14.9806 -14.9806 -14.9754 -14.9754 -7.4611 -7.4611 -3.9393 -3.9393 -3.9322 -3.9322 -3.6719 -3.6719 -0.2103 -0.2103 0.4403 0.4403 1.2420 1.2420 1.4596 1.4596 1.4833 1.4833 1.4999 1.4999 2.7006 2.7006 2.7125 2.7125 11.1140 11.1140 11.9514 11.9514 13.4097 13.4097 13.4326 13.4326 k = 0.1771 0.1639-0.0000 ( 2306 PWs) bands (ev): -18.1390 -18.1390 -15.1114 -15.1114 -14.9838 -14.9838 -14.9785 -14.9785 -7.4088 -7.4088 -3.9145 -3.9145 -3.9072 -3.9072 -3.6976 -3.6976 -0.1884 -0.1884 0.4188 0.4188 1.2192 1.2192 1.4329 1.4329 1.4552 1.4552 1.4752 1.4752 2.7050 2.7050 2.7168 2.7168 11.1839 11.1839 11.9992 11.9992 13.3729 13.3729 13.3953 13.3953 k = 0.1875 0.1736-0.0000 ( 2294 PWs) bands (ev): -18.1182 -18.1182 -15.1524 -15.1524 -14.9870 -14.9870 -14.9817 -14.9817 -7.3544 -7.3544 -3.8885 -3.8885 -3.8811 -3.8811 -3.7248 -3.7248 -0.1654 -0.1654 0.3969 0.3969 1.1913 1.1913 1.4048 1.4048 1.4255 1.4255 1.4539 1.4539 2.7099 2.7099 2.7217 2.7217 11.2562 11.2562 12.0485 12.0485 13.3357 13.3357 13.3577 13.3577 k = 0.1979 0.1832-0.0000 ( 2294 PWs) bands (ev): -18.0963 -18.0963 -15.1949 -15.1949 -14.9903 -14.9903 -14.9850 -14.9850 -7.2978 -7.2978 -3.8616 -3.8616 -3.8540 -3.8540 -3.7534 -3.7534 -0.1416 -0.1416 0.3747 0.3747 1.1583 1.1583 1.3750 1.3750 1.3944 1.3944 1.4363 1.4363 2.7153 2.7153 2.7270 2.7270 11.3308 11.3308 12.0990 12.0990 13.2983 13.2983 13.3199 13.3199 k = 0.2083 0.1929-0.0000 ( 2282 PWs) bands (ev): -18.0734 -18.0734 -15.2385 -15.2385 -14.9936 -14.9936 -14.9883 -14.9883 -7.2392 -7.2392 -3.8339 -3.8339 -3.8259 -3.8259 -3.7833 -3.7833 -0.1169 -0.1169 0.3523 0.3523 1.1212 1.1212 1.3436 1.3436 1.3619 1.3619 1.4217 1.4217 2.7213 2.7213 2.7329 2.7329 11.4074 11.4074 12.1507 12.1507 13.2609 13.2609 13.2821 13.2821 k = 0.2188 0.2025-0.0000 ( 2270 PWs) bands (ev): -18.0495 -18.0495 -15.2834 -15.2834 -14.9970 -14.9970 -14.9917 -14.9917 -7.1787 -7.1787 -3.8172 -3.8172 -3.8030 -3.8030 -3.7969 -3.7969 -0.0915 -0.0915 0.3300 0.3300 1.0808 1.0808 1.3107 1.3107 1.3282 1.3282 1.4095 1.4095 2.7278 2.7278 2.7392 2.7392 11.4858 11.4858 12.2031 12.2031 13.2237 13.2237 13.2444 13.2444 k = 0.2292 0.2121-0.0000 ( 2274 PWs) bands (ev): -18.0246 -18.0246 -15.3293 -15.3293 -15.0004 -15.0004 -14.9952 -14.9952 -7.1164 -7.1164 -3.8488 -3.8488 -3.7749 -3.7749 -3.7673 -3.7673 -0.0656 -0.0656 0.3079 0.3079 1.0379 1.0379 1.2765 1.2765 1.2933 1.2933 1.3987 1.3987 2.7348 2.7348 2.7460 2.7460 11.5656 11.5656 12.2561 12.2561 13.1867 13.1867 13.2070 13.2070 k = 0.2396 0.2218-0.0000 ( 2286 PWs) bands (ev): -17.9988 -17.9988 -15.3760 -15.3760 -15.0039 -15.0039 -14.9986 -14.9986 -7.0526 -7.0526 -3.8832 -3.8832 -3.7449 -3.7449 -3.7370 -3.7370 -0.0395 -0.0395 0.2865 0.2865 0.9932 0.9932 1.2413 1.2413 1.2575 1.2575 1.3887 1.3887 2.7422 2.7422 2.7532 2.7532 11.6466 11.6466 12.3094 12.3094 13.1502 13.1502 13.1701 13.1701 k = 0.2500 0.2314-0.0000 ( 2286 PWs) bands (ev): -17.9720 -17.9720 -15.4236 -15.4236 -15.0074 -15.0074 -15.0021 -15.0021 -6.9872 -6.9872 -3.9192 -3.9192 -3.7142 -3.7142 -3.7062 -3.7062 -0.0137 -0.0137 0.2663 0.2663 0.9475 0.9475 1.2053 1.2053 1.2208 1.2208 1.3792 1.3792 2.7499 2.7500 2.7607 2.7607 11.7285 11.7285 12.3628 12.3628 13.1142 13.1142 13.1337 13.1337 k = 0.2604 0.2411-0.0000 ( 2286 PWs) bands (ev): -17.9444 -17.9444 -15.4718 -15.4718 -15.0109 -15.0109 -15.0056 -15.0056 -6.9204 -6.9204 -3.9567 -3.9567 -3.6831 -3.6831 -3.6749 -3.6749 0.0111 0.0111 0.2481 0.2481 0.9012 0.9012 1.1685 1.1685 1.1834 1.1834 1.3696 1.3696 2.7581 2.7581 2.7685 2.7685 11.8110 11.8110 12.4161 12.4161 13.0789 13.0789 13.0979 13.0979 k = 0.2708 0.2507-0.0000 ( 2286 PWs) bands (ev): -17.9160 -17.9160 -15.5205 -15.5205 -15.0143 -15.0143 -15.0090 -15.0090 -6.8524 -6.8524 -3.9956 -3.9956 -3.6517 -3.6517 -3.6432 -3.6432 0.0336 0.0336 0.2331 0.2331 0.8548 0.8548 1.1312 1.1312 1.1455 1.1455 1.3596 1.3596 2.7664 2.7664 2.7766 2.7766 11.8938 11.8938 12.4689 12.4689 13.0443 13.0443 13.0630 13.0630 k = 0.2812 0.2604-0.0000 ( 2286 PWs) bands (ev): -17.8868 -17.8868 -15.5697 -15.5697 -15.0177 -15.0177 -15.0124 -15.0124 -6.7832 -6.7832 -4.0360 -4.0360 -3.6200 -3.6200 -3.6114 -3.6114 0.0517 0.0517 0.2236 0.2236 0.8085 0.8085 1.0935 1.0935 1.1073 1.1073 1.3492 1.3492 2.7750 2.7750 2.7849 2.7849 11.9766 11.9766 12.5210 12.5210 13.0106 13.0106 13.0289 13.0289 k = 0.2917 0.2700-0.0000 ( 2286 PWs) bands (ev): -17.8568 -17.8568 -15.6190 -15.6190 -15.0211 -15.0211 -15.0158 -15.0158 -6.7130 -6.7130 -4.0779 -4.0779 -3.5883 -3.5883 -3.5795 -3.5795 0.0626 0.0626 0.2223 0.2223 0.7627 0.7627 1.0556 1.0557 1.0689 1.0689 1.3380 1.3380 2.7838 2.7838 2.7933 2.7933 12.0590 12.0590 12.5722 12.5722 12.9779 12.9779 12.9958 12.9958 k = 0.3021 0.2796-0.0000 ( 2278 PWs) bands (ev): -17.8262 -17.8262 -15.6686 -15.6686 -15.0244 -15.0244 -15.0191 -15.0191 -6.6419 -6.6419 -4.1212 -4.1212 -3.5566 -3.5566 -3.5476 -3.5476 0.0645 0.0645 0.2312 0.2312 0.7178 0.7178 1.0178 1.0178 1.0305 1.0305 1.3261 1.3261 2.7926 2.7926 2.8018 2.8018 12.1408 12.1408 12.6222 12.6222 12.9463 12.9463 12.9638 12.9638 k = 0.3125 0.2893-0.0000 ( 2270 PWs) bands (ev): -17.7951 -17.7951 -15.7181 -15.7181 -15.0276 -15.0276 -15.0223 -15.0223 -6.5700 -6.5700 -4.1660 -4.1660 -3.5252 -3.5252 -3.5160 -3.5160 0.0585 0.0585 0.2490 0.2490 0.6740 0.6740 0.9802 0.9802 0.9924 0.9924 1.3132 1.3132 2.8015 2.8015 2.8103 2.8104 12.2216 12.2216 12.6709 12.6709 12.9159 12.9159 12.9328 12.9328 k = 0.3229 0.2989-0.0000 ( 2278 PWs) bands (ev): -17.7634 -17.7634 -15.7674 -15.7674 -15.0307 -15.0307 -15.0254 -15.0254 -6.4974 -6.4974 -4.2122 -4.2122 -3.4941 -3.4941 -3.4847 -3.4847 0.0474 0.0474 0.2730 0.2730 0.6314 0.6314 0.9430 0.9430 0.9546 0.9546 1.2993 1.2993 2.8103 2.8103 2.8188 2.8188 12.3009 12.3009 12.7178 12.7178 12.8867 12.8867 12.9031 12.9031 k = 0.3333 0.3086-0.0000 ( 2282 PWs) bands (ev): -17.7314 -17.7314 -15.8164 -15.8164 -15.0338 -15.0338 -15.0285 -15.0285 -6.4243 -6.4243 -4.2599 -4.2599 -3.4635 -3.4635 -3.4540 -3.4540 0.0335 0.0335 0.3007 0.3007 0.5906 0.5906 0.9064 0.9064 0.9175 0.9175 1.2844 1.2844 2.8190 2.8190 2.8272 2.8272 12.3785 12.3785 12.7626 12.7626 12.8593 12.8593 12.8747 12.8747 k = 0.3438 0.3182-0.0000 ( 2282 PWs) bands (ev): -17.6990 -17.6990 -15.8650 -15.8650 -15.0367 -15.0367 -15.0314 -15.0314 -6.3507 -6.3507 -4.3090 -4.3090 -3.4336 -3.4336 -3.4239 -3.4239 0.0183 0.0183 0.3303 0.3303 0.5518 0.5518 0.8705 0.8705 0.8811 0.8811 1.2684 1.2684 2.8275 2.8275 2.8354 2.8354 12.4540 12.4540 12.8025 12.8025 12.8361 12.8361 12.8478 12.8478 k = 0.3542 0.3279-0.0000 ( 2282 PWs) bands (ev): -17.6666 -17.6666 -15.9129 -15.9129 -15.0394 -15.0394 -15.0341 -15.0341 -6.2768 -6.2768 -4.3596 -4.3596 -3.4046 -3.4046 -3.3946 -3.3946 0.0028 0.0028 0.3604 0.3604 0.5160 0.5160 0.8357 0.8357 0.8458 0.8458 1.2513 1.2513 2.8359 2.8359 2.8433 2.8433 12.5270 12.5270 12.8025 12.8025 12.8219 12.8219 12.8523 12.8523 k = 0.3646 0.3375-0.0000 ( 2282 PWs) bands (ev): -17.6341 -17.6341 -15.9599 -15.9599 -15.0421 -15.0421 -15.0368 -15.0368 -6.2027 -6.2027 -4.4115 -4.4115 -3.3765 -3.3765 -3.3663 -3.3663 -0.0125 -0.0125 0.3880 0.3880 0.4855 0.4855 0.8021 0.8021 0.8118 0.8118 1.2331 1.2331 2.8439 2.8439 2.8510 2.8510 12.5971 12.5971 12.7805 12.7805 12.7978 12.7978 12.8896 12.8896 k = 0.3750 0.3471-0.0000 ( 2290 PWs) bands (ev): -17.6018 -17.6018 -16.0058 -16.0058 -15.0446 -15.0446 -15.0393 -15.0393 -6.1285 -6.1285 -4.4648 -4.4648 -3.3496 -3.3496 -3.3393 -3.3393 -0.0273 -0.0273 0.4030 0.4030 0.4704 0.4704 0.7699 0.7699 0.7791 0.7791 1.2139 1.2139 2.8516 2.8516 2.8584 2.8584 12.6637 12.6637 12.7587 12.7587 12.7753 12.7753 12.9258 12.9258 k = 0.3854 0.3568-0.0000 ( 2290 PWs) bands (ev): -17.5700 -17.5700 -16.0503 -16.0503 -15.0469 -15.0469 -15.0416 -15.0416 -6.0544 -6.0544 -4.5193 -4.5193 -3.3241 -3.3241 -3.3135 -3.3135 -0.0414 -0.0414 0.3912 0.3912 0.4846 0.4846 0.7394 0.7394 0.7481 0.7481 1.1936 1.1936 2.8590 2.8590 2.8654 2.8654 12.7248 12.7248 12.7401 12.7401 12.7544 12.7544 12.9597 12.9597 k = 0.3958 0.3664-0.0000 ( 2298 PWs) bands (ev): -17.5387 -17.5387 -16.0933 -16.0933 -15.0491 -15.0491 -15.0438 -15.0438 -5.9805 -5.9805 -4.5751 -4.5751 -3.3001 -3.3001 -3.2893 -3.2893 -0.0545 -0.0545 0.3676 0.3676 0.5131 0.5131 0.7107 0.7107 0.7190 0.7190 1.1723 1.1723 2.8658 2.8658 2.8719 2.8719 12.7184 12.7184 12.7348 12.7348 12.7869 12.7869 12.9911 12.9911 k = 0.4062 0.3761-0.0000 ( 2298 PWs) bands (ev): -17.5084 -17.5084 -16.1342 -16.1342 -15.0511 -15.0511 -15.0458 -15.0458 -5.9070 -5.9070 -4.6320 -4.6320 -3.2777 -3.2777 -3.2668 -3.2668 -0.0667 -0.0667 0.3429 0.3429 0.5451 0.5451 0.6840 0.6840 0.6920 0.6920 1.1500 1.1500 2.8722 2.8722 2.8779 2.8779 12.7013 12.7013 12.7172 12.7172 12.8414 12.8414 13.0198 13.0198 k = 0.4167 0.3857-0.0000 ( 2290 PWs) bands (ev): -17.4794 -17.4794 -16.1729 -16.1729 -15.0529 -15.0529 -15.0476 -15.0476 -5.8341 -5.8341 -4.6899 -4.6899 -3.2572 -3.2572 -3.2461 -3.2461 -0.0777 -0.0777 0.3195 0.3195 0.5781 0.5781 0.6596 0.6596 0.6672 0.6672 1.1270 1.1270 2.8780 2.8781 2.8835 2.8835 12.6857 12.6857 12.7013 12.7013 12.8914 12.8914 13.0457 13.0457 k = 0.4271 0.3954-0.0000 ( 2298 PWs) bands (ev): -17.4521 -17.4521 -16.2088 -16.2088 -15.0545 -15.0545 -15.0492 -15.0492 -5.7619 -5.7619 -4.7486 -4.7486 -3.2387 -3.2387 -3.2274 -3.2274 -0.0875 -0.0875 0.2982 0.2982 0.6108 0.6108 0.6377 0.6377 0.6448 0.6448 1.1033 1.1033 2.8833 2.8833 2.8884 2.8884 12.6718 12.6718 12.6872 12.6872 12.9363 12.9363 13.0687 13.0687 k = 0.4375 0.4050-0.0000 ( 2306 PWs) bands (ev): -17.4268 -17.4268 -16.2415 -16.2415 -15.0559 -15.0559 -15.0506 -15.0506 -5.6910 -5.6910 -4.8079 -4.8079 -3.2223 -3.2223 -3.2109 -3.2109 -0.0962 -0.0962 0.2794 0.2794 0.6177 0.6177 0.6248 0.6248 0.6440 0.6440 1.0792 1.0792 2.8879 2.8879 2.8928 2.8928 12.6596 12.6596 12.6748 12.6748 12.9759 12.9759 13.0887 13.0887 k = 0.4479 0.4146-0.0000 ( 2306 PWs) bands (ev): -17.4042 -17.4042 -16.2706 -16.2706 -15.0571 -15.0571 -15.0518 -15.0518 -5.6216 -5.6216 -4.8672 -4.8672 -3.2082 -3.2082 -3.1967 -3.1967 -0.1035 -0.1035 0.2633 0.2633 0.6011 0.6011 0.6079 0.6079 0.6751 0.6751 1.0551 1.0551 2.8919 2.8919 2.8965 2.8965 12.6493 12.6493 12.6644 12.6644 13.0099 13.0099 13.1057 13.1057 k = 0.4583 0.4243-0.0000 ( 2298 PWs) bands (ev): -17.3846 -17.3846 -16.2953 -16.2953 -15.0581 -15.0581 -15.0528 -15.0528 -5.5548 -5.5548 -4.9257 -4.9257 -3.1965 -3.1965 -3.1849 -3.1849 -0.1096 -0.1096 0.2500 0.2500 0.5872 0.5872 0.5938 0.5938 0.7048 0.7048 1.0314 1.0314 2.8952 2.8953 2.8996 2.8996 12.6408 12.6408 12.6558 12.6558 13.0381 13.0381 13.1197 13.1197 k = 0.4688 0.4339-0.0000 ( 2298 PWs) bands (ev): -17.3687 -17.3687 -16.3153 -16.3153 -15.0588 -15.0588 -15.0535 -15.0535 -5.4920 -5.4920 -4.9821 -4.9821 -3.1872 -3.1872 -3.1756 -3.1756 -0.1143 -0.1143 0.2396 0.2396 0.5763 0.5763 0.5827 0.5827 0.7317 0.7317 1.0092 1.0092 2.8979 2.8979 2.9020 2.9020 12.6342 12.6342 12.6491 12.6491 13.0602 13.0602 13.1306 13.1306 k = 0.4792 0.4436-0.0000 ( 2306 PWs) bands (ev): -17.3569 -17.3569 -16.3300 -16.3300 -15.0594 -15.0594 -15.0541 -15.0541 -5.4365 -5.4365 -5.0330 -5.0330 -3.1806 -3.1806 -3.1689 -3.1689 -0.1177 -0.1177 0.2321 0.2321 0.5684 0.5684 0.5747 0.5747 0.7542 0.7542 0.9901 0.9901 2.8997 2.8997 2.9038 2.9038 12.6295 12.6295 12.6443 12.6443 13.0761 13.0761 13.1384 13.1384 k = 0.4896 0.4532-0.0000 ( 2306 PWs) bands (ev): -17.3497 -17.3497 -16.3390 -16.3390 -15.0597 -15.0597 -15.0544 -15.0544 -5.3948 -5.3948 -5.0719 -5.0719 -3.1766 -3.1766 -3.1649 -3.1649 -0.1197 -0.1197 0.2275 0.2275 0.5636 0.5636 0.5699 0.5699 0.7698 0.7698 0.9765 0.9765 2.9008 2.9009 2.9048 2.9048 12.6266 12.6266 12.6414 12.6414 13.0857 13.0857 13.1430 13.1430 k = 0.5000 0.4629-0.0000 ( 2278 PWs) bands (ev): -17.3472 -17.3472 -16.3420 -16.3420 -15.0598 -15.0598 -15.0545 -15.0545 -5.3784 -5.3784 -5.0874 -5.0874 -3.1752 -3.1752 -3.1635 -3.1635 -0.1204 -0.1204 0.2260 0.2260 0.5620 0.5620 0.5683 0.5683 0.7755 0.7755 0.9715 0.9715 2.9013 2.9013 2.9052 2.9052 12.6257 12.6257 12.6405 12.6405 13.0890 13.0890 13.1446 13.1446 k = 0.5000 0.4629-0.0000 ( 2278 PWs) bands (ev): -17.3472 -17.3472 -16.3420 -16.3420 -15.0598 -15.0598 -15.0545 -15.0545 -5.3784 -5.3784 -5.0874 -5.0874 -3.1752 -3.1752 -3.1635 -3.1635 -0.1204 -0.1204 0.2260 0.2260 0.5620 0.5620 0.5683 0.5683 0.7755 0.7755 0.9715 0.9715 2.9013 2.9013 2.9052 2.9052 12.6257 12.6257 12.6405 12.6405 13.0890 13.0890 13.1446 13.1446 k = 0.4932 0.4702 0.0100 ( 2302 PWs) bands (ev): -17.3472 -17.3472 -16.3422 -16.3420 -15.0600 -15.0596 -15.0545 -15.0545 -5.3787 -5.3786 -5.0879 -5.0873 -3.1755 -3.1751 -3.1638 -3.1633 -0.1233 -0.1216 0.2199 0.2227 0.5580 0.5596 0.5733 0.5754 0.7783 0.7795 0.9740 0.9745 2.9006 2.9010 2.9046 2.9050 12.6238 12.6254 12.6392 12.6395 13.0899 13.0915 13.1458 13.1460 k = 0.4864 0.4776 0.0200 ( 2310 PWs) bands (ev): -17.3471 -17.3471 -16.3423 -16.3419 -15.0601 -15.0595 -15.0544 -15.0544 -5.3796 -5.3793 -5.0889 -5.0877 -3.1763 -3.1757 -3.1638 -3.1627 -0.1304 -0.1271 0.2064 0.2116 0.5425 0.5445 0.5964 0.5991 0.7866 0.7890 0.9821 0.9829 2.8991 2.8999 2.9032 2.9039 12.6197 12.6227 12.6361 12.6367 13.0944 13.0974 13.1495 13.1499 k = 0.4796 0.4849 0.0300 ( 2311 PWs) bands (ev): -17.3470 -17.3470 -16.3424 -16.3417 -15.0603 -15.0594 -15.0542 -15.0540 -5.3812 -5.3808 -5.0901 -5.0883 -3.1784 -3.1778 -3.1629 -3.1608 -0.1420 -0.1372 0.1895 0.1966 0.5195 0.5219 0.6316 0.6348 0.7979 0.8009 0.9956 0.9968 2.8967 2.8980 2.9011 2.9021 12.6131 12.6172 12.6317 12.6328 13.1020 13.1061 13.1562 13.1566 k = 0.4728 0.4923 0.0401 ( 2307 PWs) bands (ev): -17.3469 -17.3469 -16.3425 -16.3416 -15.0607 -15.0595 -15.0538 -15.0534 -5.3839 -5.3834 -5.0911 -5.0887 -3.1824 -3.1817 -3.1604 -3.1574 -0.1584 -0.1524 0.1732 0.1816 0.4918 0.4945 0.6750 0.6785 0.8098 0.8133 1.0144 1.0158 2.8933 2.8951 2.8983 2.8995 12.6037 12.6086 12.6264 12.6286 13.1121 13.1170 13.1660 13.1665 k = 0.4660 0.4996 0.0501 ( 2307 PWs) bands (ev): -17.3469 -17.3468 -16.3425 -16.3414 -15.0613 -15.0598 -15.0530 -15.0524 -5.3882 -5.3875 -5.0914 -5.0886 -3.1881 -3.1873 -3.1565 -3.1527 -0.1797 -0.1728 0.1601 0.1693 0.4614 0.4642 0.7239 0.7274 0.8212 0.8249 1.0378 1.0394 2.8888 2.8912 2.8949 2.8963 12.5913 12.5967 12.6208 12.6243 13.1240 13.1292 13.1791 13.1802 k = 0.4592 0.5070 0.0601 ( 2307 PWs) bands (ev): -17.3469 -17.3469 -16.3424 -16.3410 -15.0622 -15.0604 -15.0519 -15.0510 -5.3946 -5.3938 -5.0905 -5.0872 -3.1953 -3.1944 -3.1514 -3.1468 -0.2056 -0.1981 0.1516 0.1611 0.4295 0.4323 0.7757 0.7793 0.8325 0.8361 1.0650 1.0667 2.8833 2.8861 2.8909 2.8924 12.5763 12.5821 12.6153 12.6198 13.1371 13.1420 13.1958 13.1978 k = 0.4524 0.5143 0.0701 ( 2303 PWs) bands (ev): -17.3470 -17.3470 -16.3421 -16.3405 -15.0632 -15.0612 -15.0504 -15.0493 -5.4037 -5.4026 -5.0878 -5.0842 -3.2040 -3.2030 -3.1452 -3.1399 -0.2352 -0.2275 0.1479 0.1573 0.3967 0.3996 0.8225 0.8273 0.8500 0.8532 1.0950 1.0967 2.8767 2.8800 2.8864 2.8880 12.5589 12.5650 12.6099 12.6154 13.1510 13.1554 13.2160 13.2192 k = 0.4456 0.5217 0.0801 ( 2295 PWs) bands (ev): -17.3474 -17.3473 -16.3416 -16.3398 -15.0643 -15.0622 -15.0486 -15.0472 -5.4157 -5.4145 -5.0830 -5.0789 -3.2140 -3.2129 -3.1382 -3.1322 -0.2676 -0.2600 0.1486 0.1576 0.3638 0.3667 0.8414 0.8470 0.8964 0.9001 1.1270 1.1288 2.8690 2.8727 2.8813 2.8829 12.5393 12.5457 12.6049 12.6111 13.1657 13.1695 13.2395 13.2439 k = 0.4388 0.5290 0.0901 ( 2299 PWs) bands (ev): -17.3480 -17.3479 -16.3407 -16.3388 -15.0656 -15.0633 -15.0465 -15.0449 -5.4312 -5.4298 -5.0756 -5.0713 -3.2254 -3.2240 -3.1303 -3.1237 -0.3019 -0.2944 0.1531 0.1616 0.3311 0.3339 0.8505 0.8561 0.9541 0.9577 1.1604 1.1622 2.8601 2.8642 2.8757 2.8773 12.5178 12.5245 12.6004 12.6072 13.1811 13.1843 13.2657 13.2712 k = 0.4320 0.5364 0.1002 ( 2301 PWs) bands (ev): -17.3490 -17.3489 -16.3395 -16.3374 -15.0669 -15.0644 -15.0441 -15.0423 -5.4502 -5.4485 -5.0655 -5.0609 -3.2379 -3.2364 -3.1218 -3.1146 -0.3372 -0.3299 0.1608 0.1685 0.2990 0.3018 0.8582 0.8639 1.0138 1.0173 1.1945 1.1964 2.8501 2.8546 2.8694 2.8711 12.4947 12.5016 12.5964 12.6037 13.1973 13.2000 13.2943 13.3007 k = 0.4252 0.5437 0.1102 ( 2301 PWs) bands (ev): -17.3503 -17.3503 -16.3378 -16.3355 -15.0683 -15.0656 -15.0415 -15.0394 -5.4726 -5.4707 -5.0527 -5.0479 -3.2516 -3.2500 -3.1128 -3.1050 -0.3727 -0.3656 0.1710 0.1775 0.2680 0.2710 0.8654 0.8714 1.0745 1.0778 1.2291 1.2311 2.8389 2.8438 2.8627 2.8644 12.4702 12.4773 12.5932 12.6008 13.2145 13.2168 13.3247 13.3319 k = 0.4184 0.5511 0.1202 ( 2301 PWs) bands (ev): -17.3523 -17.3522 -16.3355 -16.3331 -15.0696 -15.0668 -15.0385 -15.0363 -5.4984 -5.4962 -5.0374 -5.0325 -3.2664 -3.2647 -3.1032 -3.0949 -0.4079 -0.4011 0.1820 0.1861 0.2396 0.2437 0.8726 0.8788 1.1356 1.1385 1.2638 1.2661 2.8265 2.8319 2.8555 2.8571 12.4444 12.4517 12.5907 12.5986 13.2327 13.2346 13.3566 13.3645 k = 0.4116 0.5584 0.1302 ( 2297 PWs) bands (ev): -17.3548 -17.3547 -16.3326 -16.3300 -15.0709 -15.0679 -15.0353 -15.0329 -5.5272 -5.5249 -5.0198 -5.0147 -3.2823 -3.2804 -3.0933 -3.0845 -0.4424 -0.4357 0.1849 0.1867 0.2207 0.2293 0.8799 0.8863 1.1966 1.1990 1.2986 1.3013 2.8129 2.8186 2.8477 2.8494 12.4176 12.4251 12.5890 12.5972 13.2518 13.2534 13.3897 13.3982 k = 0.4047 0.5658 0.1402 ( 2297 PWs) bands (ev): -17.3580 -17.3580 -16.3289 -16.3261 -15.0721 -15.0690 -15.0319 -15.0292 -5.5590 -5.5564 -5.0001 -4.9949 -3.2992 -3.2972 -3.0830 -3.0738 -0.4757 -0.4692 0.1657 0.1692 0.2266 0.2362 0.8874 0.8940 1.2570 1.2585 1.3335 1.3370 2.7981 2.8042 2.8396 2.8413 12.3900 12.3977 12.5882 12.5965 13.2717 13.2732 13.4236 13.4327 k = 0.3979 0.5731 0.1502 ( 2297 PWs) bands (ev): -17.3621 -17.3620 -16.3243 -16.3213 -15.0732 -15.0700 -15.0282 -15.0253 -5.5933 -5.5906 -4.9786 -4.9732 -3.3171 -3.3149 -3.0726 -3.0630 -0.5076 -0.5012 0.1406 0.1438 0.2433 0.2521 0.8951 0.9019 1.3150 1.3158 1.3693 1.3746 2.7820 2.7885 2.8310 2.8328 12.3618 12.3697 12.5883 12.5967 13.2924 13.2937 13.4582 13.4676 k = 0.3911 0.5805 0.1602 ( 2297 PWs) bands (ev): -17.3670 -17.3669 -16.3187 -16.3156 -15.0742 -15.0709 -15.0243 -15.0212 -5.6300 -5.6272 -4.9556 -4.9501 -3.3358 -3.3335 -3.0621 -3.0521 -0.5378 -0.5315 0.1151 0.1181 0.2633 0.2714 0.9030 0.9101 1.3658 1.3691 1.4091 1.4171 2.7647 2.7715 2.8222 2.8239 12.3333 12.3414 12.5893 12.5978 13.3136 13.3150 13.4930 13.5029 k = 0.3843 0.5878 0.1703 ( 2293 PWs) bands (ev): -17.3729 -17.3728 -16.3120 -16.3089 -15.0750 -15.0716 -15.0201 -15.0169 -5.6689 -5.6659 -4.9313 -4.9257 -3.3554 -3.3530 -3.0515 -3.0413 -0.5663 -0.5600 0.0906 0.0933 0.2851 0.2927 0.9113 0.9186 1.4074 1.4118 1.4581 1.4672 2.7462 2.7533 2.8130 2.8148 12.3046 12.3129 12.5911 12.5996 13.3353 13.3368 13.5280 13.5383 k = 0.3775 0.5952 0.1803 ( 2285 PWs) bands (ev): -17.3798 -17.3798 -16.3042 -16.3009 -15.0757 -15.0721 -15.0158 -15.0123 -5.7097 -5.7066 -4.9060 -4.9002 -3.3758 -3.3732 -3.0411 -3.0305 -0.5927 -0.5865 0.0674 0.0699 0.3084 0.3156 0.9199 0.9274 1.4420 1.4460 1.5138 1.5224 2.7265 2.7340 2.8035 2.8054 12.2759 12.2844 12.5938 12.6023 13.3571 13.3589 13.5628 13.5734 k = 0.3707 0.6025 0.1903 ( 2285 PWs) bands (ev): -17.3879 -17.3878 -16.2951 -16.2918 -15.0761 -15.0724 -15.0112 -15.0076 -5.7522 -5.7491 -4.8798 -4.8739 -3.3969 -3.3941 -3.0307 -3.0199 -0.6171 -0.6109 0.0459 0.0482 0.3329 0.3399 0.9287 0.9364 1.4727 1.4762 1.5713 1.5795 2.7057 2.7134 2.7939 2.7957 12.2473 12.2561 12.5973 12.6058 13.3789 13.3810 13.5972 13.6082 k = 0.3639 0.6099 0.2003 ( 2287 PWs) bands (ev): -17.3971 -17.3971 -16.2847 -16.2813 -15.0764 -15.0726 -15.0064 -15.0026 -5.7963 -5.7931 -4.8531 -4.8471 -3.4186 -3.4157 -3.0206 -3.0096 -0.6394 -0.6332 0.0261 0.0283 0.3586 0.3653 0.9378 0.9457 1.5008 1.5041 1.6289 1.6367 2.6838 2.6918 2.7841 2.7860 12.2191 12.2282 12.6015 12.6100 13.4004 13.4028 13.6311 13.6423 k = 0.3571 0.6172 0.2103 ( 2285 PWs) bands (ev): -17.4075 -17.4075 -16.2729 -16.2694 -15.0764 -15.0725 -15.0014 -14.9975 -5.8419 -5.8387 -4.8259 -4.8198 -3.4409 -3.4379 -3.0108 -2.9996 -0.6595 -0.6532 0.0084 0.0103 0.3854 0.3918 0.9471 0.9552 1.5268 1.5300 1.6859 1.6935 2.6610 2.6692 2.7743 2.7761 12.1914 12.2007 12.6065 12.6149 13.4213 13.4241 13.6641 13.6756 k = 0.3571 0.6172 0.2103 ( 2285 PWs) bands (ev): -17.4075 -17.4075 -16.2729 -16.2694 -15.0764 -15.0725 -15.0014 -14.9975 -5.8419 -5.8387 -4.8259 -4.8198 -3.4409 -3.4379 -3.0108 -2.9996 -0.6595 -0.6532 0.0084 0.0103 0.3854 0.3918 0.9471 0.9552 1.5268 1.5300 1.6859 1.6935 2.6610 2.6692 2.7743 2.7761 12.1914 12.2007 12.6065 12.6149 13.4213 13.4241 13.6641 13.6756 k = 0.3448 0.6132 0.2158 ( 2286 PWs) bands (ev): -17.4145 -17.4145 -16.2649 -16.2614 -15.0761 -15.0722 -14.9985 -14.9945 -5.8698 -5.8666 -4.8086 -4.8025 -3.4537 -3.4505 -3.0063 -2.9950 -0.6687 -0.6624 0.0001 0.0020 0.4006 0.4069 0.9505 0.9587 1.5413 1.5445 1.7169 1.7244 2.6482 2.6565 2.7687 2.7706 12.1770 12.1865 12.6098 12.6182 13.4312 13.4342 13.6811 13.6927 k = 0.3325 0.6092 0.2212 ( 2292 PWs) bands (ev): -17.4234 -17.4234 -16.2548 -16.2513 -15.0754 -15.0715 -14.9954 -14.9913 -5.9029 -5.8997 -4.7871 -4.7808 -3.4672 -3.4640 -3.0034 -2.9920 -0.6761 -0.6698 -0.0064 -0.0045 0.4168 0.4229 0.9504 0.9590 1.5575 1.5609 1.7483 1.7558 2.6355 2.6439 2.7630 2.7650 12.1637 12.1732 12.6137 12.6221 13.4385 13.4417 13.6966 13.7083 k = 0.3202 0.6052 0.2266 ( 2294 PWs) bands (ev): -17.4339 -17.4338 -16.2428 -16.2393 -15.0744 -15.0704 -14.9922 -14.9880 -5.9401 -5.9369 -4.7620 -4.7558 -3.4814 -3.4782 -3.0019 -2.9905 -0.6815 -0.6752 -0.0115 -0.0093 0.4339 0.4399 0.9473 0.9562 1.5749 1.5789 1.7800 1.7874 2.6230 2.6314 2.7570 2.7592 12.1513 12.1608 12.6185 12.6269 13.4433 13.4466 13.7109 13.7226 k = 0.3079 0.6012 0.2321 ( 2294 PWs) bands (ev): -17.4457 -17.4456 -16.2293 -16.2258 -15.0730 -15.0690 -14.9888 -14.9845 -5.9805 -5.9774 -4.7344 -4.7281 -3.4962 -3.4929 -3.0019 -2.9904 -0.6852 -0.6789 -0.0151 -0.0126 0.4520 0.4578 0.9413 0.9507 1.5934 1.5978 1.8113 1.8188 2.6110 2.6194 2.7510 2.7535 12.1399 12.1495 12.6241 12.6325 13.4459 13.4492 13.7239 13.7356 k = 0.2955 0.5973 0.2375 ( 2294 PWs) bands (ev): -17.4586 -17.4585 -16.2146 -16.2111 -15.0711 -15.0671 -14.9851 -14.9807 -6.0235 -6.0203 -4.7048 -4.6985 -3.5112 -3.5078 -3.0032 -2.9917 -0.6872 -0.6809 -0.0174 -0.0146 0.4710 0.4766 0.9331 0.9429 1.6124 1.6174 1.8421 1.8496 2.5997 2.6080 2.7450 2.7478 12.1296 12.1392 12.6305 12.6390 13.4462 13.4495 13.7357 13.7473 k = 0.2832 0.5933 0.2429 ( 2291 PWs) bands (ev): -17.4723 -17.4722 -16.1991 -16.1956 -15.0689 -15.0649 -14.9813 -14.9768 -6.0681 -6.0650 -4.6739 -4.6676 -3.5264 -3.5229 -3.0059 -2.9944 -0.6876 -0.6813 -0.0186 -0.0153 0.4907 0.4962 0.9229 0.9333 1.6314 1.6371 1.8718 1.8793 2.5893 2.5975 2.7392 2.7424 12.1203 12.1299 12.6378 12.6463 13.4444 13.4477 13.7463 13.7578 k = 0.2709 0.5893 0.2484 ( 2293 PWs) bands (ev): -17.4867 -17.4866 -16.1828 -16.1794 -15.0663 -15.0623 -14.9773 -14.9727 -6.1140 -6.1109 -4.6422 -4.6359 -3.5414 -3.5379 -3.0098 -2.9984 -0.6864 -0.6802 -0.0187 -0.0151 0.5111 0.5165 0.9112 0.9223 1.6500 1.6563 1.9001 1.9076 2.5802 2.5882 2.7338 2.7373 12.1120 12.1215 12.6459 12.6544 13.4408 13.4441 13.7557 13.7670 k = 0.2586 0.5853 0.2538 ( 2295 PWs) bands (ev): -17.5015 -17.5014 -16.1663 -16.1629 -15.0634 -15.0593 -14.9732 -14.9685 -6.1604 -6.1574 -4.6102 -4.6039 -3.5562 -3.5526 -3.0150 -3.0036 -0.6839 -0.6777 -0.0181 -0.0140 0.5320 0.5373 0.8986 0.9104 1.6677 1.6746 1.9266 1.9340 2.5725 2.5802 2.7289 2.7329 12.1047 12.1141 12.6548 12.6633 13.4356 13.4387 13.7638 13.7750 k = 0.2463 0.5813 0.2593 ( 2301 PWs) bands (ev): -17.5165 -17.5164 -16.1496 -16.1462 -15.0602 -15.0561 -14.9688 -14.9640 -6.2070 -6.2041 -4.5783 -4.5721 -3.5705 -3.5669 -3.0213 -3.0100 -0.6800 -0.6739 -0.0167 -0.0122 0.5531 0.5582 0.8858 0.8984 1.6838 1.6914 1.9509 1.9582 2.5665 2.5739 2.7249 2.7294 12.0984 12.1075 12.6645 12.6730 13.4289 13.4319 13.7708 13.7817 k = 0.2340 0.5773 0.2647 ( 2299 PWs) bands (ev): -17.5315 -17.5314 -16.1329 -16.1296 -15.0567 -15.0526 -14.9643 -14.9594 -6.2534 -6.2505 -4.5468 -4.5407 -3.5840 -3.5803 -3.0288 -3.0175 -0.6749 -0.6689 -0.0148 -0.0099 0.5737 0.5789 0.8734 0.8869 1.6980 1.7063 1.9728 1.9800 2.5621 2.5691 2.7221 2.7271 12.0930 12.1019 12.6749 12.6834 13.4210 13.4239 13.7766 13.7873 k = 0.2217 0.5733 0.2701 ( 2295 PWs) bands (ev): -17.5465 -17.5464 -16.1165 -16.1133 -15.0529 -15.0490 -14.9595 -14.9546 -6.2991 -6.2964 -4.5161 -4.5101 -3.5966 -3.5928 -3.0372 -3.0260 -0.6686 -0.6627 -0.0125 -0.0073 0.5933 0.5987 0.8625 0.8770 1.7098 1.7186 1.9923 1.9993 2.5592 2.5659 2.7208 2.7263 12.0885 12.0972 12.6861 12.6944 13.4121 13.4148 13.7813 13.7918 k = 0.2093 0.5693 0.2756 ( 2298 PWs) bands (ev): -17.5612 -17.5611 -16.1006 -16.0974 -15.0491 -15.0451 -14.9546 -14.9497 -6.3439 -6.3413 -4.4865 -4.4807 -3.6080 -3.6041 -3.0466 -3.0356 -0.6614 -0.6556 -0.0099 -0.0043 0.6108 0.6163 0.8543 0.8697 1.7185 1.7279 2.0094 2.0163 2.5574 2.5638 2.7215 2.7274 12.0848 12.0932 12.6977 12.7059 13.4023 13.4049 13.7850 13.7951 k = 0.1970 0.5653 0.2810 ( 2296 PWs) bands (ev): -17.5756 -17.5755 -16.0851 -16.0821 -15.0451 -15.0412 -14.9495 -14.9446 -6.3876 -6.3851 -4.4582 -4.4526 -3.6180 -3.6141 -3.0569 -3.0460 -0.6532 -0.6476 -0.0071 -0.0013 0.6248 0.6305 0.8506 0.8668 1.7238 1.7337 2.0245 2.0311 2.5565 2.5626 2.7245 2.7309 12.0820 12.0901 12.7099 12.7179 13.3919 13.3944 13.7877 13.7975 k = 0.1847 0.5613 0.2864 ( 2303 PWs) bands (ev): -17.5895 -17.5894 -16.0704 -16.0675 -15.0410 -15.0373 -14.9443 -14.9395 -6.4298 -6.4274 -4.4316 -4.4261 -3.6265 -3.6224 -3.0681 -3.0573 -0.6443 -0.6389 -0.0043 0.0018 0.6339 0.6396 0.8529 0.8695 1.7252 1.7356 2.0379 2.0442 2.5557 2.5616 2.7302 2.7367 12.0799 12.0876 12.7223 12.7302 13.3811 13.3835 13.7895 13.7990 k = 0.1724 0.5574 0.2919 ( 2302 PWs) bands (ev): -17.6029 -17.6028 -16.0564 -16.0536 -15.0370 -15.0333 -14.9389 -14.9342 -6.4702 -6.4680 -4.4067 -4.4015 -3.6332 -3.6290 -3.0799 -3.0694 -0.6348 -0.6295 -0.0015 0.0049 0.6375 0.6427 0.8624 0.8788 1.7226 1.7334 2.0500 2.0560 2.5549 2.5604 2.7386 2.7451 12.0786 12.0859 12.7349 12.7426 13.3700 13.3724 13.7906 13.7997 k = 0.1601 0.5534 0.2973 ( 2308 PWs) bands (ev): -17.6157 -17.6156 -16.0432 -16.0406 -15.0330 -15.0295 -14.9335 -14.9289 -6.5088 -6.5067 -4.3838 -4.3788 -3.6380 -3.6337 -3.0924 -3.0821 -0.6248 -0.6197 0.0013 0.0078 0.6356 0.6402 0.8790 0.8947 1.7159 1.7269 2.0611 2.0668 2.5535 2.5588 2.7495 2.7558 12.0779 12.0848 12.7476 12.7550 13.3588 13.3613 13.7910 13.7997 k = 0.1478 0.5494 0.3028 ( 2307 PWs) bands (ev): -17.6277 -17.6276 -16.0309 -16.0284 -15.0291 -15.0258 -14.9281 -14.9236 -6.5453 -6.5433 -4.3630 -4.3583 -3.6408 -3.6364 -3.1053 -3.0953 -0.6144 -0.6096 0.0039 0.0104 0.6293 0.6333 0.9014 0.9163 1.7051 1.7162 2.0716 2.0769 2.5517 2.5565 2.7624 2.7684 12.0779 12.0843 12.7601 12.7672 13.3478 13.3502 13.7908 13.7991 k = 0.1355 0.5454 0.3082 ( 2309 PWs) bands (ev): -17.6390 -17.6389 -16.0195 -16.0172 -15.0255 -15.0223 -14.9226 -14.9184 -6.5795 -6.5776 -4.3443 -4.3401 -3.6417 -3.6372 -3.1186 -3.1090 -0.6039 -0.5993 0.0063 0.0129 0.6199 0.6235 0.9282 0.9422 1.6904 1.7017 2.0816 2.0865 2.5493 2.5538 2.7769 2.7825 12.0783 12.0843 12.7722 12.7790 13.3371 13.3395 13.7902 13.7980 k = 0.1231 0.5414 0.3136 ( 2313 PWs) bands (ev): -17.6495 -17.6494 -16.0091 -16.0070 -15.0220 -15.0191 -14.9173 -14.9133 -6.6113 -6.6096 -4.3280 -4.3241 -3.6406 -3.6361 -3.1322 -3.1229 -0.5933 -0.5890 0.0086 0.0150 0.6087 0.6120 0.9582 0.9715 1.6723 1.6835 2.0911 2.0955 2.5465 2.5506 2.7923 2.7974 12.0792 12.0848 12.7839 12.7902 13.3268 13.3292 13.7893 13.7967 k = 0.1108 0.5374 0.3191 ( 2309 PWs) bands (ev): -17.6591 -17.6590 -15.9997 -15.9977 -15.0187 -15.0161 -14.9121 -14.9084 -6.6405 -6.6389 -4.3138 -4.3103 -3.6378 -3.6333 -3.1457 -3.1369 -0.5830 -0.5790 0.0106 0.0169 0.5966 0.5998 0.9905 1.0032 1.6510 1.6622 2.1002 2.1041 2.5435 2.5472 2.8080 2.8125 12.0805 12.0856 12.7949 12.8008 13.3171 13.3195 13.7883 13.7951 k = 0.0985 0.5334 0.3245 ( 2305 PWs) bands (ev): -17.6678 -17.6677 -15.9912 -15.9895 -15.0157 -15.0133 -14.9072 -14.9038 -6.6669 -6.6655 -4.3017 -4.2986 -3.6334 -3.6289 -3.1591 -3.1508 -0.5730 -0.5693 0.0124 0.0184 0.5844 0.5875 1.0244 1.0365 1.6271 1.6381 2.1086 2.1121 2.5405 2.5437 2.8234 2.8274 12.0821 12.0866 12.8051 12.8105 13.3082 13.3105 13.7871 13.7934 k = 0.0862 0.5294 0.3299 ( 2303 PWs) bands (ev): -17.6755 -17.6754 -15.9838 -15.9822 -15.0131 -15.0109 -14.9025 -14.8996 -6.6905 -6.6893 -4.2916 -4.2889 -3.6278 -3.6234 -3.1721 -3.1644 -0.5635 -0.5602 0.0140 0.0195 0.5727 0.5757 1.0592 1.0708 1.6010 1.6118 2.1164 2.1194 2.5374 2.5403 2.8381 2.8415 12.0838 12.0878 12.8143 12.8193 13.3001 13.3023 13.7860 13.7916 k = 0.0739 0.5254 0.3354 ( 2305 PWs) bands (ev): -17.6823 -17.6822 -15.9773 -15.9760 -15.0107 -15.0089 -14.8983 -14.8957 -6.7112 -6.7102 -4.2834 -4.2811 -3.6213 -3.6172 -3.1843 -3.1773 -0.5548 -0.5519 0.0153 0.0204 0.5618 0.5646 1.0946 1.1057 1.5731 1.5838 2.1233 2.1259 2.5346 2.5370 2.8516 2.8545 12.0856 12.0891 12.8225 12.8269 13.2929 13.2950 13.7850 13.7899 k = 0.0616 0.5214 0.3408 ( 2309 PWs) bands (ev): -17.6880 -17.6880 -15.9718 -15.9707 -15.0087 -15.0071 -14.8945 -14.8924 -6.7289 -6.7280 -4.2768 -4.2749 -3.6145 -3.6107 -3.1955 -3.1894 -0.5470 -0.5445 0.0165 0.0209 0.5523 0.5548 1.1298 1.1405 1.5442 1.5545 2.1294 2.1316 2.5320 2.5341 2.8636 2.8660 12.0874 12.0903 12.8296 12.8333 13.2869 13.2887 13.7841 13.7883 k = 0.0493 0.5175 0.3463 ( 2306 PWs) bands (ev): -17.6928 -17.6927 -15.9674 -15.9665 -15.0069 -15.0057 -14.8913 -14.8896 -6.7434 -6.7427 -4.2717 -4.2702 -3.6078 -3.6045 -3.2053 -3.2001 -0.5403 -0.5382 0.0175 0.0212 0.5442 0.5463 1.1644 1.1744 1.5151 1.5248 2.1345 2.1363 2.5299 2.5315 2.8738 2.8757 12.0891 12.0914 12.8356 12.8386 13.2819 13.2834 13.7834 13.7868 k = 0.0369 0.5135 0.3517 ( 2302 PWs) bands (ev): -17.6965 -17.6964 -15.9639 -15.9632 -15.0056 -15.0046 -14.8887 -14.8874 -6.7547 -6.7542 -4.2679 -4.2667 -3.6017 -3.5991 -3.2133 -3.2092 -0.5348 -0.5332 0.0184 0.0212 0.5377 0.5394 1.1972 1.2062 1.4869 1.4958 2.1387 2.1400 2.5282 2.5294 2.8820 2.8834 12.0905 12.0923 12.8403 12.8426 13.2780 13.2792 13.7830 13.7855 k = 0.0246 0.5095 0.3571 ( 2299 PWs) bands (ev): -17.6991 -17.6991 -15.9613 -15.9609 -15.0045 -15.0039 -14.8867 -14.8859 -6.7628 -6.7625 -4.2652 -4.2644 -3.5968 -3.5949 -3.2191 -3.2163 -0.5307 -0.5297 0.0191 0.0211 0.5331 0.5343 1.2264 1.2338 1.4619 1.4692 2.1417 2.1426 2.5270 2.5278 2.8881 2.8890 12.0917 12.0929 12.8438 12.8453 13.2753 13.2762 13.7828 13.7845 k = 0.0123 0.5055 0.3626 ( 2305 PWs) bands (ev): -17.7007 -17.7007 -15.9598 -15.9595 -15.0039 -15.0035 -14.8855 -14.8850 -6.7677 -6.7675 -4.2636 -4.2632 -3.5934 -3.5925 -3.2224 -3.2210 -0.5281 -0.5276 0.0197 0.0207 0.5305 0.5310 1.2487 1.2531 1.4441 1.4485 2.1436 2.1440 2.5264 2.5268 2.8918 2.8923 12.0925 12.0931 12.8460 12.8468 13.2738 13.2742 13.7828 13.7837 k = 0.0000 0.5015 0.3680 ( 2308 PWs) bands (ev): -17.7012 -17.7012 -15.9592 -15.9592 -15.0035 -15.0035 -14.8849 -14.8849 -6.7692 -6.7692 -4.2629 -4.2629 -3.5919 -3.5919 -3.2231 -3.2231 -0.5271 -0.5271 0.0203 0.0203 0.5298 0.5298 1.2589 1.2589 1.4388 1.4388 2.1444 2.1444 2.5263 2.5263 2.8932 2.8932 12.0930 12.0930 12.8470 12.8470 13.2734 13.2734 13.7831 13.7831 k = 0.0000 0.5015 0.3680 ( 2308 PWs) bands (ev): -17.7012 -17.7012 -15.9592 -15.9592 -15.0035 -15.0035 -14.8849 -14.8849 -6.7692 -6.7692 -4.2629 -4.2629 -3.5919 -3.5919 -3.2231 -3.2231 -0.5271 -0.5271 0.0203 0.0203 0.5298 0.5298 1.2589 1.2589 1.4388 1.4388 2.1444 2.1444 2.5263 2.5263 2.8932 2.8932 12.0930 12.0930 12.8470 12.8470 13.2734 13.2734 13.7831 13.7831 k = 0.0068 0.4942 0.3780 ( 2302 PWs) bands (ev): -17.7007 -17.7007 -15.9598 -15.9595 -15.0039 -15.0035 -14.8850 -14.8850 -6.7684 -6.7682 -4.2659 -4.2648 -3.5910 -3.5898 -3.2228 -3.2225 -0.5279 -0.5275 0.0194 0.0199 0.5295 0.5302 1.2599 1.2607 1.4391 1.4393 2.1439 2.1445 2.5260 2.5270 2.8927 2.8929 12.0939 12.0940 12.8467 12.8474 13.2713 13.2725 13.7828 13.7845 k = 0.0135 0.4869 0.3879 ( 2300 PWs) bands (ev): -17.6993 -17.6993 -15.9614 -15.9609 -15.0046 -15.0039 -14.8853 -14.8853 -6.7655 -6.7652 -4.2736 -4.2716 -3.5870 -3.5848 -3.2216 -3.2210 -0.5301 -0.5294 0.0172 0.0183 0.5294 0.5309 1.2639 1.2654 1.4402 1.4406 2.1429 2.1442 2.5262 2.5283 2.8914 2.8918 12.0967 12.0968 12.8465 12.8478 13.2660 13.2684 13.7836 13.7870 k = 0.0203 0.4796 0.3978 ( 2300 PWs) bands (ev): -17.6968 -17.6968 -15.9640 -15.9633 -15.0057 -15.0047 -14.8859 -14.8858 -6.7608 -6.7602 -4.2859 -4.2830 -3.5803 -3.5771 -3.2195 -3.2186 -0.5335 -0.5324 0.0137 0.0154 0.5295 0.5317 1.2705 1.2728 1.4421 1.4427 2.1415 2.1435 2.5270 2.5300 2.8892 2.8898 12.1013 12.1014 12.8463 12.8482 13.2580 13.2615 13.7853 13.7903 k = 0.0270 0.4723 0.4078 ( 2304 PWs) bands (ev): -17.6934 -17.6934 -15.9676 -15.9666 -15.0071 -15.0058 -14.8866 -14.8865 -6.7541 -6.7534 -4.3025 -4.2987 -3.5711 -3.5669 -3.2167 -3.2154 -0.5380 -0.5366 0.0090 0.0113 0.5299 0.5327 1.2798 1.2827 1.4448 1.4456 2.1396 2.1423 2.5282 2.5322 2.8862 2.8870 12.1076 12.1078 12.8460 12.8486 13.2474 13.2518 13.7877 13.7941 k = 0.0338 0.4650 0.4177 ( 2304 PWs) bands (ev): -17.6890 -17.6890 -15.9721 -15.9710 -15.0089 -15.0072 -14.8876 -14.8874 -6.7455 -6.7446 -4.3229 -4.3184 -3.5598 -3.5548 -3.2129 -3.2114 -0.5436 -0.5419 0.0032 0.0060 0.5306 0.5339 1.2915 1.2949 1.4482 1.4493 2.1373 2.1405 2.5301 2.5350 2.8824 2.8834 12.1158 12.1159 12.8458 12.8490 13.2347 13.2399 13.7904 13.7981 k = 0.0405 0.4577 0.4277 ( 2298 PWs) bands (ev): -17.6837 -17.6836 -15.9777 -15.9763 -15.0109 -15.0089 -14.8887 -14.8885 -6.7350 -6.7339 -4.3468 -4.3417 -3.5468 -3.5410 -3.2084 -3.2066 -0.5501 -0.5481 -0.0038 -0.0004 0.5315 0.5354 1.3053 1.3091 1.4525 1.4538 2.1345 2.1383 2.5326 2.5384 2.8778 2.8790 12.1256 12.1259 12.8455 12.8494 13.2202 13.2261 13.7931 13.8020 k = 0.0473 0.4504 0.4376 ( 2290 PWs) bands (ev): -17.6774 -17.6773 -15.9842 -15.9827 -15.0132 -15.0109 -14.8901 -14.8898 -6.7226 -6.7214 -4.3737 -4.3680 -3.5324 -3.5260 -3.2032 -3.2010 -0.5573 -0.5549 -0.0117 -0.0079 0.5328 0.5372 1.3208 1.3249 1.4578 1.4593 2.1312 2.1354 2.5358 2.5424 2.8725 2.8739 12.1372 12.1374 12.8451 12.8497 13.2043 13.2109 13.7954 13.8054 k = 0.0541 0.4431 0.4476 ( 2290 PWs) bands (ev): -17.6702 -17.6702 -15.9918 -15.9900 -15.0157 -15.0131 -14.8917 -14.8913 -6.7085 -6.7071 -4.4032 -4.3972 -3.5170 -3.5101 -3.1973 -3.1948 -0.5649 -0.5623 -0.0207 -0.0164 0.5345 0.5393 1.3375 1.3417 1.4640 1.4658 2.1273 2.1320 2.5397 2.5470 2.8664 2.8680 12.1503 12.1506 12.8444 12.8497 13.1876 13.1946 13.7970 13.8078 k = 0.0608 0.4358 0.4575 ( 2290 PWs) bands (ev): -17.6622 -17.6621 -16.0003 -15.9984 -15.0183 -15.0154 -14.8935 -14.8930 -6.6925 -6.6910 -4.4351 -4.4287 -3.5010 -3.4937 -3.1908 -3.1880 -0.5729 -0.5700 -0.0305 -0.0257 0.5366 0.5418 1.3548 1.3588 1.4715 1.4738 2.1231 2.1281 2.5443 2.5522 2.8596 2.8614 12.1650 12.1653 12.8435 12.8496 13.1703 13.1777 13.7974 13.8091 k = 0.0676 0.4285 0.4675 ( 2296 PWs) bands (ev): -17.6532 -17.6531 -16.0098 -16.0077 -15.0210 -15.0178 -14.8954 -14.8949 -6.6748 -6.6731 -4.4691 -4.4623 -3.4846 -3.4769 -3.1838 -3.1806 -0.5810 -0.5778 -0.0412 -0.0359 0.5392 0.5447 1.3718 1.3753 1.4805 1.4837 2.1185 2.1239 2.5495 2.5580 2.8522 2.8542 12.1811 12.1815 12.8423 12.8491 13.1528 13.1605 13.7965 13.8089 k = 0.0743 0.4212 0.4774 ( 2298 PWs) bands (ev): -17.6435 -17.6433 -16.0203 -16.0180 -15.0237 -15.0203 -14.8976 -14.8970 -6.6554 -6.6536 -4.5048 -4.4978 -3.4681 -3.4601 -3.1762 -3.1728 -0.5890 -0.5856 -0.0525 -0.0469 0.5422 0.5480 1.3877 1.3903 1.4917 1.4959 2.1137 2.1193 2.5553 2.5643 2.8441 2.8464 12.1985 12.1990 12.8406 12.8481 13.1355 13.1434 13.7941 13.8070 k = 0.0811 0.4139 0.4874 ( 2300 PWs) bands (ev): -17.6329 -17.6327 -16.0317 -16.0292 -15.0265 -15.0228 -14.9000 -14.8993 -6.6344 -6.6324 -4.5421 -4.5350 -3.4516 -3.4434 -3.1683 -3.1646 -0.5967 -0.5930 -0.0645 -0.0584 0.5458 0.5518 1.4013 1.4029 1.5053 1.5109 2.1090 2.1148 2.5617 2.5711 2.8355 2.8380 12.2173 12.2177 12.8384 12.8467 13.1188 13.1268 13.7900 13.8034 k = 0.0878 0.4066 0.4973 ( 2300 PWs) bands (ev): -17.6215 -17.6214 -16.0440 -16.0414 -15.0292 -15.0253 -14.9025 -14.9018 -6.6117 -6.6096 -4.5808 -4.5735 -3.4353 -3.4269 -3.1601 -3.1561 -0.6039 -0.5999 -0.0770 -0.0706 0.5500 0.5562 1.4118 1.4125 1.5217 1.5285 2.1047 2.1106 2.5686 2.5783 2.8263 2.8291 12.2371 12.2376 12.8357 12.8447 13.1028 13.1110 13.7840 13.7978 k = 0.0946 0.3993 0.5073 ( 2298 PWs) bands (ev): -17.6094 -17.6093 -16.0572 -16.0544 -15.0317 -15.0277 -14.9052 -14.9044 -6.5875 -6.5853 -4.6206 -4.6132 -3.4193 -3.4108 -3.1517 -3.1474 -0.6104 -0.6062 -0.0899 -0.0832 0.5548 0.5611 1.4188 1.4194 1.5404 1.5485 2.1009 2.1069 2.5758 2.5857 2.8168 2.8198 12.2579 12.2585 12.8323 12.8421 13.0879 13.0962 13.7762 13.7904 k = 0.1014 0.3920 0.5172 ( 2298 PWs) bands (ev): -17.5967 -17.5965 -16.0712 -16.0683 -15.0342 -15.0299 -14.9081 -14.9072 -6.5619 -6.5595 -4.6616 -4.6541 -3.4038 -3.3952 -3.1431 -3.1386 -0.6162 -0.6117 -0.1032 -0.0962 0.5603 0.5667 1.4223 1.4236 1.5610 1.5699 2.0981 2.1042 2.5831 2.5932 2.8068 2.8102 12.2796 12.2803 12.8282 12.8387 13.0743 13.0827 13.7665 13.7809 k = 0.1081 0.3847 0.5272 ( 2298 PWs) bands (ev): -17.5833 -17.5831 -16.0860 -16.0830 -15.0364 -15.0320 -14.9112 -14.9102 -6.5347 -6.5322 -4.7034 -4.6959 -3.3888 -3.3801 -3.1345 -3.1298 -0.6209 -0.6162 -0.1167 -0.1095 0.5665 0.5729 1.4230 1.4247 1.5825 1.5921 2.0967 2.1030 2.5905 2.6006 2.7965 2.8003 12.3020 12.3028 12.8234 12.8345 13.0622 13.0707 13.7550 13.7696 k = 0.1149 0.3774 0.5371 ( 2300 PWs) bands (ev): -17.5693 -17.5692 -16.1015 -16.0984 -15.0385 -15.0339 -14.9144 -14.9133 -6.5063 -6.5036 -4.7461 -4.7385 -3.3743 -3.3656 -3.1260 -3.1210 -0.6246 -0.6196 -0.1305 -0.1230 0.5734 0.5799 1.4210 1.4230 1.6043 1.6143 2.0970 2.1035 2.5978 2.6079 2.7860 2.7901 12.3249 12.3258 12.8179 12.8297 13.0516 13.0602 13.7417 13.7565 k = 0.1216 0.3701 0.5470 ( 2300 PWs) bands (ev): -17.5549 -17.5547 -16.1177 -16.1145 -15.0402 -15.0355 -14.9177 -14.9166 -6.4765 -6.4737 -4.7895 -4.7818 -3.3604 -3.3517 -3.1176 -3.1125 -0.6271 -0.6219 -0.1445 -0.1367 0.5812 0.5877 1.4162 1.4184 1.6258 1.6362 2.0994 2.1061 2.6047 2.6147 2.7754 2.7799 12.3482 12.3493 12.8119 12.8242 13.0426 13.0513 13.7268 13.7416 k = 0.1284 0.3628 0.5570 ( 2302 PWs) bands (ev): -17.5400 -17.5399 -16.1344 -16.1311 -15.0417 -15.0369 -14.9212 -14.9200 -6.4454 -6.4426 -4.8334 -4.8258 -3.3472 -3.3386 -3.1094 -3.1041 -0.6284 -0.6228 -0.1586 -0.1506 0.5897 0.5963 1.4087 1.4110 1.6466 1.6571 2.1041 2.1112 2.6111 2.6210 2.7648 2.7698 12.3716 12.3729 12.8055 12.8181 13.0353 13.0441 13.7104 13.7252 k = 0.1351 0.3555 0.5669 ( 2308 PWs) bands (ev): -17.5248 -17.5246 -16.1516 -16.1483 -15.0429 -15.0379 -14.9248 -14.9236 -6.4132 -6.4103 -4.8779 -4.8702 -3.3347 -3.3261 -3.1016 -3.0961 -0.6283 -0.6225 -0.1727 -0.1646 0.5992 0.6057 1.3983 1.4007 1.6664 1.6769 2.1114 2.1188 2.6169 2.6266 2.7543 2.7598 12.3950 12.3965 12.7988 12.8117 13.0296 13.0384 13.6927 13.7075 k = 0.1419 0.3482 0.5769 ( 2306 PWs) bands (ev): -17.5093 -17.5091 -16.1692 -16.1658 -15.0438 -15.0387 -14.9285 -14.9272 -6.3799 -6.3769 -4.9228 -4.9151 -3.3228 -3.3143 -3.0941 -3.0885 -0.6270 -0.6208 -0.1868 -0.1785 0.6097 0.6162 1.3851 1.3876 1.6850 1.6955 2.1213 2.1291 2.6218 2.6312 2.7441 2.7501 12.4182 12.4199 12.7919 12.8050 13.0254 13.0343 13.6738 13.6885 k = 0.1486 0.3409 0.5868 ( 2308 PWs) bands (ev): -17.4936 -17.4935 -16.1870 -16.1835 -15.0444 -15.0392 -14.9323 -14.9309 -6.3456 -6.3425 -4.9680 -4.9603 -3.3116 -3.3032 -3.0870 -3.0814 -0.6243 -0.6178 -0.2009 -0.1925 0.6211 0.6276 1.3692 1.3717 1.7024 1.7126 2.1336 2.1418 2.6257 2.6347 2.7344 2.7408 12.4410 12.4430 12.7851 12.7982 13.0227 13.0317 13.6539 13.6684 k = 0.1554 0.3336 0.5968 ( 2314 PWs) bands (ev): -17.4779 -17.4778 -16.2049 -16.2014 -15.0446 -15.0394 -14.9362 -14.9348 -6.3103 -6.3072 -5.0135 -5.0058 -3.3011 -3.2929 -3.0804 -3.0747 -0.6203 -0.6135 -0.2150 -0.2065 0.6336 0.6400 1.3506 1.3532 1.7186 1.7284 2.1482 2.1567 2.6284 2.6368 2.7252 2.7322 12.4631 12.4655 12.7784 12.7914 13.0215 13.0306 13.6332 13.6476 k = 0.1622 0.3263 0.6067 ( 2316 PWs) bands (ev): -17.4623 -17.4621 -16.2228 -16.2192 -15.0445 -15.0392 -14.9402 -14.9386 -6.2742 -6.2710 -5.0591 -5.0514 -3.2913 -3.2832 -3.0743 -3.0686 -0.6151 -0.6079 -0.2290 -0.2204 0.6471 0.6536 1.3296 1.3322 1.7335 1.7430 2.1645 2.1734 2.6299 2.6377 2.7169 2.7243 12.4845 12.4872 12.7719 12.7847 13.0217 13.0310 13.6120 13.6261 k = 0.1689 0.3190 0.6167 ( 2318 PWs) bands (ev): -17.4468 -17.4467 -16.2404 -16.2368 -15.0441 -15.0388 -14.9441 -14.9426 -6.2373 -6.2341 -5.1048 -5.0970 -3.2822 -3.2743 -3.0687 -3.0630 -0.6088 -0.6011 -0.2429 -0.2342 0.6619 0.6683 1.3063 1.3089 1.7473 1.7563 2.1823 2.1915 2.6302 2.6371 2.7094 2.7171 12.5048 12.5080 12.7656 12.7781 13.0233 13.0327 13.5904 13.6041 k = 0.1757 0.3117 0.6266 ( 2314 PWs) bands (ev): -17.4316 -17.4315 -16.2577 -16.2541 -15.0435 -15.0381 -14.9481 -14.9465 -6.1998 -6.1965 -5.1504 -5.1426 -3.2737 -3.2660 -3.0637 -3.0580 -0.6013 -0.5932 -0.2567 -0.2480 0.6778 0.6842 1.2810 1.2837 1.7600 1.7686 2.2011 2.2105 2.6293 2.6352 2.7027 2.7106 12.5242 12.5278 12.7595 12.7716 13.0263 13.0359 13.5686 13.5820 k = 0.1824 0.3044 0.6366 ( 2314 PWs) bands (ev): -17.4170 -17.4169 -16.2745 -16.2709 -15.0425 -15.0371 -14.9520 -14.9504 -6.1617 -6.1584 -5.1958 -5.1880 -3.2660 -3.2585 -3.0592 -3.0536 -0.5930 -0.5844 -0.2703 -0.2615 0.6949 0.7013 1.2541 1.2567 1.7718 1.7798 2.2203 2.2298 2.6274 2.6324 2.6968 2.7047 12.5423 12.5465 12.7536 12.7651 13.0307 13.0406 13.5469 13.5598 k = 0.1892 0.2971 0.6465 ( 2322 PWs) bands (ev): -17.4029 -17.4029 -16.2905 -16.2869 -15.0414 -15.0359 -14.9559 -14.9543 -6.1233 -6.1200 -5.2409 -5.2330 -3.2589 -3.2517 -3.0553 -3.0497 -0.5839 -0.5747 -0.2838 -0.2749 0.7132 0.7196 1.2257 1.2283 1.7826 1.7901 2.2395 2.2491 2.6251 2.6289 2.6913 2.6991 12.5593 12.5640 12.7476 12.7586 13.0364 13.0465 13.5255 13.5379 k = 0.1959 0.2898 0.6565 ( 2318 PWs) bands (ev): -17.3897 -17.3897 -16.3056 -16.3019 -15.0400 -15.0345 -14.9597 -14.9581 -6.0847 -6.0814 -5.2854 -5.2775 -3.2526 -3.2456 -3.0518 -3.0463 -0.5742 -0.5644 -0.2970 -0.2880 0.7327 0.7393 1.1962 1.1989 1.7924 1.7994 2.2582 2.2677 2.6225 2.6253 2.6860 2.6936 12.5751 12.5805 12.7415 12.7519 13.0434 13.0536 13.5047 13.5164 k = 0.2027 0.2825 0.6664 ( 2318 PWs) bands (ev): -17.3775 -17.3774 -16.3196 -16.3159 -15.0385 -15.0329 -14.9634 -14.9618 -6.0462 -6.0430 -5.3291 -5.3211 -3.2469 -3.2402 -3.0489 -3.0435 -0.5641 -0.5537 -0.3098 -0.3007 0.7534 0.7601 1.1660 1.1686 1.8013 1.8078 2.2760 2.2853 2.6201 2.6221 2.6808 2.6881 12.5898 12.5959 12.7352 12.7449 13.0513 13.0617 13.4848 13.4957 k = 0.2095 0.2752 0.6763 ( 2318 PWs) bands (ev): -17.3664 -17.3664 -16.3322 -16.3285 -15.0368 -15.0313 -14.9668 -14.9653 -6.0081 -6.0051 -5.3717 -5.3635 -3.2420 -3.2355 -3.0464 -3.0411 -0.5540 -0.5427 -0.3222 -0.3129 0.7753 0.7822 1.1352 1.1378 1.8091 1.8152 2.2924 2.3014 2.6181 2.6196 2.6754 2.6824 12.6034 12.6104 12.7286 12.7375 13.0600 13.0705 13.4661 13.4760 k = 0.2162 0.2679 0.6863 ( 2316 PWs) bands (ev): -17.3567 -17.3566 -16.3433 -16.3396 -15.0352 -15.0296 -14.9699 -14.9686 -5.9711 -5.9682 -5.4125 -5.4042 -3.2378 -3.2315 -3.0444 -3.0392 -0.5440 -0.5320 -0.3339 -0.3244 0.7982 0.8054 1.1044 1.1069 1.8159 1.8216 2.3071 2.3157 2.6166 2.6183 2.6698 2.6767 12.6161 12.6240 12.7217 12.7297 13.0689 13.0795 13.4490 13.4578 k = 0.2230 0.2606 0.6962 ( 2314 PWs) bands (ev): -17.3484 -17.3484 -16.3527 -16.3490 -15.0337 -15.0280 -14.9727 -14.9715 -5.9359 -5.9333 -5.4508 -5.4422 -3.2343 -3.2282 -3.0428 -3.0377 -0.5347 -0.5217 -0.3447 -0.3349 0.8218 0.8296 1.0737 1.0763 1.8216 1.8269 2.3198 2.3277 2.6157 2.6184 2.6641 2.6710 12.6278 12.6369 12.7145 12.7213 13.0775 13.0882 13.4340 13.4415 k = 0.2297 0.2533 0.7062 ( 2310 PWs) bands (ev): -17.3418 -17.3418 -16.3602 -16.3564 -15.0323 -15.0266 -14.9750 -14.9740 -5.9040 -5.9017 -5.4852 -5.4762 -3.2316 -3.2257 -3.0415 -3.0365 -0.5265 -0.5126 -0.3542 -0.3439 0.8457 0.8544 1.0437 1.0467 1.8260 1.8310 2.3300 2.3372 2.6156 2.6196 2.6584 2.6656 12.6386 12.6492 12.7071 12.7125 13.0853 13.0959 13.4217 13.4277 k = 0.2365 0.2460 0.7161 ( 2310 PWs) bands (ev): -17.3370 -17.3370 -16.3656 -16.3619 -15.0312 -15.0254 -14.9766 -14.9760 -5.8774 -5.8755 -5.5135 -5.5041 -3.2296 -3.2239 -3.0407 -3.0357 -0.5200 -0.5051 -0.3618 -0.3510 0.8689 0.8792 1.0153 1.0193 1.8293 1.8340 2.3375 2.3441 2.6160 2.6217 2.6531 2.6611 12.6480 12.6608 12.7000 12.7033 13.0915 13.1021 13.4127 13.4169 k = 0.2432 0.2387 0.7261 ( 2304 PWs) bands (ev): -17.3341 -17.3341 -16.3689 -16.3652 -15.0305 -15.0247 -14.9776 -14.9773 -5.8592 -5.8576 -5.5327 -5.5230 -3.2284 -3.2228 -3.0402 -3.0353 -0.5157 -0.5002 -0.3668 -0.3555 0.8884 0.9014 0.9908 0.9973 1.8313 1.8359 2.3422 2.3482 2.6166 2.6238 2.6489 2.6580 12.6553 12.6720 12.6932 12.6944 13.0956 13.1061 13.4075 13.4098 k = 0.2500 0.2314 0.7360 ( 2304 PWs) bands (ev): -17.3331 -17.3331 -16.3701 -16.3663 -15.0302 -15.0244 -14.9779 -14.9778 -5.8526 -5.8512 -5.5396 -5.5298 -3.2280 -3.2224 -3.0400 -3.0351 -0.5142 -0.4985 -0.3685 -0.3571 0.8970 0.9123 0.9791 0.9878 1.8319 1.8365 2.3437 2.3496 2.6169 2.6248 2.6472 2.6569 12.6583 12.6808 12.6850 12.6917 13.0970 13.1075 13.4060 13.4069 k = 0.2500 0.2314 0.7360 ( 2304 PWs) bands (ev): -17.3331 -17.3331 -16.3701 -16.3663 -15.0302 -15.0244 -14.9779 -14.9778 -5.8526 -5.8512 -5.5396 -5.5298 -3.2280 -3.2224 -3.0400 -3.0351 -0.5142 -0.4985 -0.3685 -0.3571 0.8970 0.9123 0.9791 0.9878 1.8319 1.8365 2.3437 2.3496 2.6169 2.6248 2.6472 2.6569 12.6583 12.6808 12.6850 12.6917 13.0970 13.1075 13.4060 13.4069 k = 0.2576 0.2384 0.7265 ( 2304 PWs) bands (ev): -17.3336 -17.3335 -16.3696 -16.3658 -15.0303 -15.0245 -14.9778 -14.9775 -5.8558 -5.8543 -5.5366 -5.5269 -3.2277 -3.2221 -3.0397 -3.0348 -0.5150 -0.4993 -0.3677 -0.3564 0.8919 0.9058 0.9843 0.9917 1.8321 1.8367 2.3431 2.3490 2.6169 2.6244 2.6485 2.6578 12.6573 12.6756 12.6903 12.6929 13.0964 13.1068 13.4073 13.4090 k = 0.2652 0.2455 0.7169 ( 2312 PWs) bands (ev): -17.3348 -17.3347 -16.3682 -16.3645 -15.0306 -15.0249 -14.9773 -14.9769 -5.8644 -5.8628 -5.5284 -5.5188 -3.2268 -3.2211 -3.0388 -3.0339 -0.5175 -0.5023 -0.3650 -0.3540 0.8778 0.8894 0.9966 1.0019 1.8326 1.8373 2.3415 2.3476 2.6165 2.6228 2.6527 2.6610 12.6545 12.6689 12.6960 12.6978 13.0946 13.1051 13.4116 13.4144 k = 0.2727 0.2525 0.7074 ( 2312 PWs) bands (ev): -17.3366 -17.3366 -16.3662 -16.3624 -15.0311 -15.0254 -14.9766 -14.9760 -5.8772 -5.8753 -5.5161 -5.5068 -3.2251 -3.2194 -3.0374 -3.0325 -0.5221 -0.5078 -0.3598 -0.3495 0.8578 0.8675 1.0114 1.0152 1.8337 1.8384 2.3391 2.3454 2.6153 2.6199 2.6593 2.6666 12.6505 12.6621 12.7013 12.7057 13.0920 13.1025 13.4186 13.4224 k = 0.2803 0.2595 0.6978 ( 2314 PWs) bands (ev): -17.3390 -17.3389 -16.3635 -16.3599 -15.0318 -15.0262 -14.9755 -14.9749 -5.8926 -5.8905 -5.5010 -5.4921 -3.2228 -3.2171 -3.0355 -3.0307 -0.5289 -0.5156 -0.3522 -0.3426 0.8338 0.8424 1.0263 1.0294 1.8353 1.8400 2.3363 2.3427 2.6131 2.6163 2.6678 2.6744 12.6456 12.6553 12.7079 12.7143 13.0889 13.0994 13.4279 13.4325 k = 0.2879 0.2665 0.6882 ( 2314 PWs) bands (ev): -17.3417 -17.3416 -16.3605 -16.3569 -15.0326 -15.0270 -14.9743 -14.9736 -5.9094 -5.9072 -5.4844 -5.4757 -3.2197 -3.2140 -3.0332 -3.0285 -0.5376 -0.5254 -0.3424 -0.3336 0.8072 0.8149 1.0401 1.0430 1.8375 1.8423 2.3333 2.3398 2.6101 2.6122 2.6774 2.6838 12.6401 12.6484 12.7157 12.7238 13.0856 13.0962 13.4389 13.4442 k = 0.2955 0.2735 0.6787 ( 2318 PWs) bands (ev): -17.3446 -17.3446 -16.3572 -16.3536 -15.0335 -15.0280 -14.9730 -14.9722 -5.9266 -5.9242 -5.4671 -5.4586 -3.2160 -3.2102 -3.0306 -3.0259 -0.5479 -0.5368 -0.3308 -0.3228 0.7787 0.7858 1.0522 1.0552 1.8403 1.8451 2.3303 2.3369 2.6064 2.6079 2.6878 2.6941 12.6341 12.6414 12.7248 12.7340 13.0824 13.0929 13.4513 13.4571 k = 0.3030 0.2805 0.6691 ( 2318 PWs) bands (ev): -17.3477 -17.3477 -16.3537 -16.3502 -15.0345 -15.0291 -14.9716 -14.9709 -5.9435 -5.9411 -5.4495 -5.4414 -3.2117 -3.2058 -3.0277 -3.0230 -0.5594 -0.5492 -0.3178 -0.3104 0.7489 0.7554 1.0623 1.0654 1.8438 1.8486 2.3276 2.3342 2.6024 2.6035 2.6986 2.7049 12.6278 12.6343 12.7350 12.7451 13.0794 13.0900 13.4647 13.4709 k = 0.3106 0.2875 0.6596 ( 2315 PWs) bands (ev): -17.3508 -17.3508 -16.3502 -16.3467 -15.0355 -15.0302 -14.9702 -14.9696 -5.9595 -5.9570 -5.4323 -5.4244 -3.2068 -3.2009 -3.0245 -3.0200 -0.5716 -0.5623 -0.3039 -0.2971 0.7181 0.7242 1.0700 1.0734 1.8479 1.8526 2.3254 2.3319 2.5979 2.5992 2.7094 2.7157 12.6213 12.6271 12.7461 12.7570 13.0767 13.0873 13.4787 13.4853 k = 0.3182 0.2945 0.6500 ( 2317 PWs) bands (ev): -17.3538 -17.3538 -16.3468 -16.3434 -15.0365 -15.0313 -14.9690 -14.9684 -5.9741 -5.9716 -5.4157 -5.4080 -3.2014 -3.1954 -3.0212 -3.0167 -0.5842 -0.5756 -0.2893 -0.2830 0.6867 0.6925 1.0751 1.0788 1.8525 1.8571 2.3237 2.3301 2.5932 2.5949 2.7199 2.7263 12.6146 12.6199 12.7581 12.7695 13.0743 13.0850 13.4932 13.5001 k = 0.3258 0.3016 0.6405 ( 2308 PWs) bands (ev): -17.3567 -17.3566 -16.3435 -16.3402 -15.0375 -15.0324 -14.9679 -14.9675 -5.9870 -5.9846 -5.4000 -5.3925 -3.1956 -3.1895 -3.0179 -3.0134 -0.5968 -0.5889 -0.2746 -0.2688 0.6553 0.6608 1.0776 1.0815 1.8577 1.8621 2.3226 2.3289 2.5885 2.5907 2.7298 2.7363 12.6078 12.6128 12.7707 12.7826 13.0722 13.0830 13.5080 13.5152 k = 0.3333 0.3086 0.6309 ( 2311 PWs) bands (ev): -17.3593 -17.3592 -16.3405 -16.3372 -15.0385 -15.0335 -14.9670 -14.9667 -5.9980 -5.9956 -5.3853 -5.3780 -3.1894 -3.1832 -3.0145 -3.0101 -0.6091 -0.6018 -0.2600 -0.2547 0.6242 0.6294 1.0773 1.0815 1.8633 1.8676 2.3221 2.3283 2.5839 2.5866 2.7389 2.7455 12.6011 12.6058 12.7837 12.7959 13.0703 13.0812 13.5230 13.5304 k = 0.3409 0.3156 0.6213 ( 2311 PWs) bands (ev): -17.3615 -17.3615 -16.3378 -16.3345 -15.0395 -15.0346 -14.9664 -14.9662 -6.0068 -6.0044 -5.3719 -5.3647 -3.1829 -3.1766 -3.0112 -3.0069 -0.6210 -0.6140 -0.2460 -0.2411 0.5939 0.5988 1.0743 1.0787 1.8693 1.8733 2.3223 2.3283 2.5794 2.5826 2.7471 2.7537 12.5944 12.5989 12.7969 12.8093 13.0683 13.0795 13.5382 13.5457 k = 0.3485 0.3226 0.6118 ( 2305 PWs) bands (ev): -17.3635 -17.3634 -16.3354 -16.3322 -15.0404 -15.0356 -14.9662 -14.9659 -6.0131 -6.0108 -5.3597 -5.3527 -3.1763 -3.1699 -3.0081 -3.0038 -0.6320 -0.6255 -0.2330 -0.2286 0.5649 0.5695 1.0686 1.0733 1.8755 1.8793 2.3231 2.3289 2.5751 2.5788 2.7541 2.7609 12.5880 12.5923 12.8101 12.8226 13.0663 13.0776 13.5535 13.5612 k = 0.3561 0.3296 0.6022 ( 2305 PWs) bands (ev): -17.3650 -17.3649 -16.3335 -16.3303 -15.0412 -15.0365 -14.9664 -14.9659 -6.0169 -6.0147 -5.3489 -5.3421 -3.1695 -3.1630 -3.0052 -3.0009 -0.6421 -0.6359 -0.2214 -0.2175 0.5378 0.5421 1.0603 1.0653 1.8817 1.8853 2.3243 2.3298 2.5710 2.5752 2.7600 2.7668 12.5818 12.5859 12.8230 12.8355 13.0640 13.0755 13.5689 13.5768 k = 0.3636 0.3366 0.5927 ( 2310 PWs) bands (ev): -17.3661 -17.3660 -16.3320 -16.3289 -15.0420 -15.0373 -14.9669 -14.9662 -6.0181 -6.0159 -5.3396 -5.3330 -3.1627 -3.1561 -3.0025 -2.9983 -0.6511 -0.6451 -0.2117 -0.2084 0.5130 0.5170 1.0496 1.0548 1.8879 1.8913 2.3258 2.3312 2.5672 2.5719 2.7645 2.7715 12.5758 12.5798 12.8354 12.8477 13.0614 13.0730 13.5846 13.5925 k = 0.3712 0.3436 0.5831 ( 2306 PWs) bands (ev): -17.3667 -17.3666 -16.3310 -16.3279 -15.0427 -15.0381 -14.9679 -14.9669 -6.0164 -6.0143 -5.3318 -5.3253 -3.1561 -3.1493 -3.0003 -2.9960 -0.6587 -0.6529 -0.2045 -0.2018 0.4912 0.4950 1.0366 1.0421 1.8939 1.8970 2.3276 2.3327 2.5637 2.5689 2.7676 2.7748 12.5701 12.5740 12.8468 12.8588 13.0585 13.0701 13.6004 13.6084 k = 0.3788 0.3507 0.5736 ( 2305 PWs) bands (ev): -17.3668 -17.3668 -16.3304 -16.3273 -15.0433 -15.0388 -14.9692 -14.9680 -6.0120 -6.0100 -5.3256 -5.3192 -3.1496 -3.1426 -2.9985 -2.9941 -0.6649 -0.6592 -0.2001 -0.1981 0.4729 0.4765 1.0217 1.0274 1.8994 1.9024 2.3293 2.3343 2.5605 2.5663 2.7694 2.7768 12.5646 12.5685 12.8571 12.8684 13.0555 13.0669 13.6164 13.6244 k = 0.3864 0.3577 0.5640 ( 2306 PWs) bands (ev): -17.3665 -17.3664 -16.3303 -16.3273 -15.0438 -15.0394 -14.9709 -14.9694 -6.0047 -6.0027 -5.3209 -5.3146 -3.1433 -3.1361 -2.9972 -2.9927 -0.6695 -0.6638 -0.1992 -0.1975 0.4585 0.4621 1.0048 1.0107 1.9044 1.9074 2.3308 2.3358 2.5578 2.5641 2.7699 2.7775 12.5594 12.5633 12.8656 12.8761 13.0527 13.0636 13.6324 13.6404 k = 0.3939 0.3647 0.5544 ( 2306 PWs) bands (ev): -17.3656 -17.3656 -16.3308 -16.3277 -15.0442 -15.0399 -14.9730 -14.9712 -5.9946 -5.9926 -5.3178 -5.3116 -3.1374 -3.1300 -2.9964 -2.9918 -0.6724 -0.6668 -0.2020 -0.2003 0.4483 0.4521 0.9864 0.9925 1.9087 1.9118 2.3318 2.3369 2.5555 2.5623 2.7692 2.7769 12.5543 12.5583 12.8719 12.8812 13.0505 13.0608 13.6483 13.6563 k = 0.4015 0.3717 0.5449 ( 2306 PWs) bands (ev): -17.3644 -17.3643 -16.3316 -16.3286 -15.0446 -15.0404 -14.9754 -14.9734 -5.9816 -5.9797 -5.3163 -5.3101 -3.1319 -3.1243 -2.9962 -2.9914 -0.6736 -0.6679 -0.2087 -0.2066 0.4426 0.4467 0.9665 0.9727 1.9123 1.9155 2.3320 2.3372 2.5538 2.5611 2.7674 2.7753 12.5494 12.5535 12.8753 12.8833 13.0497 13.0590 13.6639 13.6718 k = 0.4091 0.3787 0.5353 ( 2308 PWs) bands (ev): -17.3627 -17.3627 -16.3330 -16.3299 -15.0448 -15.0407 -14.9782 -14.9759 -5.9659 -5.9639 -5.3163 -5.3102 -3.1269 -3.1190 -2.9967 -2.9916 -0.6730 -0.6672 -0.2190 -0.2162 0.4414 0.4459 0.9453 0.9517 1.9151 1.9184 2.3311 2.3366 2.5527 2.5605 2.7646 2.7728 12.5446 12.5488 12.8752 12.8819 13.0507 13.0590 13.6788 13.6867 k = 0.4167 0.3857 0.5258 ( 2312 PWs) bands (ev): -17.3606 -17.3606 -16.3347 -16.3316 -15.0450 -15.0410 -14.9813 -14.9787 -5.9474 -5.9454 -5.3179 -5.3118 -3.1224 -3.1143 -2.9978 -2.9924 -0.6706 -0.6647 -0.2325 -0.2290 0.4445 0.4494 0.9231 0.9295 1.9169 1.9204 2.3287 2.3346 2.5524 2.5606 2.7610 2.7695 12.5399 12.5442 12.8711 12.8770 13.0538 13.0613 13.6927 13.7005 k = 0.4242 0.3927 0.5162 ( 2310 PWs) bands (ev): -17.3583 -17.3582 -16.3368 -16.3337 -15.0451 -15.0412 -14.9846 -14.9817 -5.9263 -5.9243 -5.3209 -5.3148 -3.1185 -3.1102 -2.9995 -2.9939 -0.6665 -0.6603 -0.2487 -0.2445 0.4514 0.4567 0.9000 0.9065 1.9177 1.9214 2.3244 2.3307 2.5529 2.5615 2.7570 2.7657 12.5351 12.5396 12.8632 12.8690 13.0592 13.0661 13.7053 13.7131 k = 0.4318 0.3997 0.5067 ( 2306 PWs) bands (ev): -17.3556 -17.3555 -16.3391 -16.3360 -15.0451 -15.0413 -14.9881 -14.9850 -5.9027 -5.9008 -5.3253 -5.3192 -3.1154 -3.1067 -3.0019 -2.9960 -0.6606 -0.6541 -0.2670 -0.2620 0.4619 0.4675 0.8762 0.8828 1.9176 1.9215 2.3179 2.3246 2.5543 2.5633 2.7526 2.7616 12.5303 12.5349 12.8519 12.8583 13.0664 13.0733 13.7163 13.7240 k = 0.4394 0.4068 0.4971 ( 2300 PWs) bands (ev): -17.3527 -17.3527 -16.3417 -16.3385 -15.0450 -15.0414 -14.9918 -14.9884 -5.8769 -5.8750 -5.3309 -5.3248 -3.1129 -3.1040 -3.0050 -2.9988 -0.6532 -0.6462 -0.2867 -0.2809 0.4753 0.4813 0.8519 0.8584 1.9164 1.9205 2.3088 2.3160 2.5568 2.5661 2.7482 2.7575 12.5254 12.5301 12.8382 12.8453 13.0755 13.0824 13.7254 13.7330 k = 0.4470 0.4138 0.4875 ( 2300 PWs) bands (ev): -17.3498 -17.3497 -16.3444 -16.3412 -15.0449 -15.0415 -14.9956 -14.9919 -5.8492 -5.8472 -5.3377 -5.3314 -3.1113 -3.1021 -3.0087 -3.0022 -0.6443 -0.6369 -0.3072 -0.3006 0.4911 0.4974 0.8271 0.8337 1.9142 1.9184 2.2970 2.3044 2.5603 2.5698 2.7440 2.7535 12.5202 12.5251 12.8228 12.8306 13.0858 13.0929 13.7322 13.7399 k = 0.4545 0.4208 0.4780 ( 2302 PWs) bands (ev): -17.3468 -17.3468 -16.3471 -16.3438 -15.0447 -15.0416 -14.9994 -14.9955 -5.8199 -5.8179 -5.3452 -5.3387 -3.1104 -3.1010 -3.0130 -3.0062 -0.6343 -0.6262 -0.3276 -0.3201 0.5090 0.5155 0.8021 0.8086 1.9108 1.9152 2.2822 2.2899 2.5648 2.5745 2.7402 2.7499 12.5148 12.5199 12.8065 12.8149 13.0972 13.1045 13.7367 13.7443 k = 0.4621 0.4278 0.4684 ( 2304 PWs) bands (ev): -17.3440 -17.3439 -16.3497 -16.3464 -15.0446 -15.0417 -15.0031 -14.9990 -5.7895 -5.7876 -5.3531 -5.3464 -3.1104 -3.1007 -3.0179 -3.0108 -0.6235 -0.6146 -0.3472 -0.3388 0.5284 0.5352 0.7770 0.7835 1.9062 1.9107 2.2645 2.2723 2.5704 2.5801 2.7368 2.7467 12.5092 12.5144 12.7898 12.7988 13.1093 13.1167 13.7386 13.7463 k = 0.4697 0.4348 0.4589 ( 2302 PWs) bands (ev): -17.3414 -17.3413 -16.3521 -16.3487 -15.0444 -15.0419 -15.0067 -15.0025 -5.7588 -5.7569 -5.3607 -5.3539 -3.1113 -3.1013 -3.0233 -3.0160 -0.6125 -0.6025 -0.3651 -0.3557 0.5489 0.5559 0.7520 0.7584 1.9004 1.9050 2.2440 2.2518 2.5769 2.5866 2.7341 2.7442 12.5034 12.5087 12.7733 12.7826 13.1218 13.1293 13.7380 13.7456 k = 0.4773 0.4418 0.4493 ( 2302 PWs) bands (ev): -17.3391 -17.3390 -16.3540 -16.3506 -15.0443 -15.0422 -15.0101 -15.0057 -5.7288 -5.7271 -5.3672 -5.3600 -3.1131 -3.1029 -3.0293 -3.0217 -0.6019 -0.5909 -0.3803 -0.3697 0.5700 0.5773 0.7274 0.7336 1.8932 1.8979 2.2209 2.2286 2.5842 2.5938 2.7320 2.7423 12.4974 12.5027 12.7573 12.7669 13.1345 13.1419 13.7347 13.7424 k = 0.4848 0.4488 0.4398 ( 2300 PWs) bands (ev): -17.3374 -17.3373 -16.3555 -16.3520 -15.0443 -15.0428 -15.0131 -15.0087 -5.7012 -5.6996 -5.3711 -5.3636 -3.1158 -3.1054 -3.0358 -3.0280 -0.5929 -0.5807 -0.3914 -0.3797 0.5908 0.5986 0.7038 0.7099 1.8845 1.8892 2.1956 2.2031 2.5921 2.6016 2.7307 2.7410 12.4912 12.4966 12.7421 12.7518 13.1471 13.1545 13.7289 13.7367 k = 0.4924 0.4558 0.4302 ( 2294 PWs) bands (ev): -17.3363 -17.3362 -16.3562 -16.3527 -15.0445 -15.0435 -15.0157 -15.0112 -5.6780 -5.6764 -5.3705 -5.3627 -3.1194 -3.1088 -3.0427 -3.0348 -0.5862 -0.5732 -0.3970 -0.3844 0.6095 0.6181 0.6828 0.6888 1.8739 1.8786 2.1685 2.1759 2.6005 2.6099 2.7300 2.7405 12.4850 12.4904 12.7278 12.7376 13.1593 13.1666 13.7207 13.7285 k = 0.5000 0.4629 0.4206 ( 2298 PWs) bands (ev): -17.3360 -17.3359 -16.3561 -16.3525 -15.0451 -15.0444 -15.0178 -15.0133 -5.6614 -5.6599 -5.3631 -5.3551 -3.1239 -3.1132 -3.0501 -3.0421 -0.5827 -0.5693 -0.3959 -0.3830 0.6190 0.6286 0.6714 0.6775 1.8611 1.8659 2.1403 2.1476 2.6093 2.6185 2.7300 2.7405 12.4789 12.4842 12.7145 12.7243 13.1710 13.1782 13.7101 13.7180 k = 0.5000 0.4629 0.4206 ( 2298 PWs) bands (ev): -17.3360 -17.3359 -16.3561 -16.3525 -15.0451 -15.0444 -15.0178 -15.0133 -5.6614 -5.6599 -5.3631 -5.3551 -3.1239 -3.1132 -3.0501 -3.0421 -0.5827 -0.5693 -0.3959 -0.3830 0.6190 0.6286 0.6714 0.6775 1.8611 1.8659 2.1403 2.1476 2.6093 2.6185 2.7300 2.7405 12.4789 12.4842 12.7145 12.7243 13.1710 13.1782 13.7101 13.7180 k = 0.5000 0.4629 0.4066 ( 2286 PWs) bands (ev): -17.3363 -17.3362 -16.3551 -16.3515 -15.0463 -15.0456 -15.0205 -15.0159 -5.6432 -5.6416 -5.3464 -5.3382 -3.1311 -3.1202 -3.0611 -3.0530 -0.5792 -0.5658 -0.3887 -0.3758 0.6196 0.6293 0.6690 0.6751 1.8394 1.8444 2.0977 2.1047 2.6226 2.6316 2.7310 2.7415 12.4705 12.4758 12.6962 12.7061 13.1874 13.1944 13.6924 13.7003 k = 0.5000 0.4629 0.3926 ( 2290 PWs) bands (ev): -17.3366 -17.3365 -16.3542 -16.3505 -15.0475 -15.0467 -15.0231 -15.0185 -5.6252 -5.6235 -5.3299 -5.3215 -3.1380 -3.1271 -3.0717 -3.0636 -0.5745 -0.5611 -0.3806 -0.3677 0.6199 0.6297 0.6665 0.6725 1.8153 1.8203 2.0535 2.0604 2.6362 2.6450 2.7330 2.7436 12.4632 12.4685 12.6787 12.6886 13.2030 13.2097 13.6734 13.6815 k = 0.5000 0.4629 0.3786 ( 2290 PWs) bands (ev): -17.3370 -17.3369 -16.3533 -16.3496 -15.0486 -15.0478 -15.0256 -15.0211 -5.6074 -5.6057 -5.3135 -5.3050 -3.1447 -3.1337 -3.0819 -3.0737 -0.5685 -0.5551 -0.3715 -0.3586 0.6200 0.6299 0.6638 0.6699 1.7888 1.7939 2.0082 2.0149 2.6500 2.6587 2.7362 2.7467 12.4569 12.4622 12.6621 12.6720 13.2175 13.2240 13.6534 13.6615 k = 0.5000 0.4629 0.3646 ( 2294 PWs) bands (ev): -17.3374 -17.3373 -16.3524 -16.3487 -15.0497 -15.0489 -15.0281 -15.0236 -5.5900 -5.5883 -5.2974 -5.2888 -3.1510 -3.1400 -3.0915 -3.0835 -0.5612 -0.5477 -0.3613 -0.3484 0.6198 0.6298 0.6612 0.6671 1.7599 1.7651 1.9617 1.9683 2.6640 2.6724 2.7404 2.7508 12.4519 12.4571 12.6465 12.6565 13.2309 13.2372 13.6324 13.6406 k = 0.5000 0.4629 0.3505 ( 2298 PWs) bands (ev): -17.3378 -17.3377 -16.3516 -16.3479 -15.0508 -15.0499 -15.0305 -15.0260 -5.5731 -5.5713 -5.2817 -5.2730 -3.1568 -3.1460 -3.1006 -3.0927 -0.5525 -0.5391 -0.3501 -0.3372 0.6194 0.6295 0.6584 0.6643 1.7287 1.7340 1.9142 1.9207 2.6780 2.6862 2.7455 2.7558 12.4480 12.4533 12.6321 12.6420 13.2430 13.2490 13.6104 13.6186 k = 0.5000 0.4629 0.3365 ( 2298 PWs) bands (ev): -17.3382 -17.3381 -16.3508 -16.3471 -15.0517 -15.0508 -15.0328 -15.0284 -5.5566 -5.5548 -5.2663 -5.2576 -3.1622 -3.1516 -3.1091 -3.1013 -0.5424 -0.5290 -0.3376 -0.3248 0.6186 0.6288 0.6557 0.6616 1.6954 1.7007 1.8658 1.8723 2.6920 2.7000 2.7515 2.7616 12.4455 12.4508 12.6190 12.6288 13.2536 13.2594 13.5876 13.5959 k = 0.5000 0.4629 0.3225 ( 2294 PWs) bands (ev): -17.3386 -17.3385 -16.3500 -16.3464 -15.0526 -15.0516 -15.0350 -15.0307 -5.5408 -5.5389 -5.2515 -5.2428 -3.1672 -3.1568 -3.1169 -3.1094 -0.5310 -0.5176 -0.3240 -0.3112 0.6175 0.6279 0.6531 0.6588 1.6599 1.6653 1.8168 1.8232 2.7059 2.7137 2.7583 2.7681 12.4442 12.4496 12.6072 12.6169 13.2626 13.2682 13.5640 13.5723 k = 0.5000 0.4629 0.3085 ( 2292 PWs) bands (ev): -17.3391 -17.3390 -16.3493 -16.3457 -15.0535 -15.0524 -15.0371 -15.0328 -5.5255 -5.5237 -5.2371 -5.2285 -3.1715 -3.1615 -3.1241 -3.1169 -0.5182 -0.5048 -0.3092 -0.2964 0.6161 0.6266 0.6505 0.6562 1.6225 1.6280 1.7672 1.7735 2.7197 2.7273 2.7657 2.7753 12.4443 12.4497 12.5968 12.6064 13.2699 13.2752 13.5397 13.5481 k = 0.5000 0.4629 0.2945 ( 2296 PWs) bands (ev): -17.3396 -17.3395 -16.3486 -16.3451 -15.0542 -15.0531 -15.0390 -15.0350 -5.5110 -5.5092 -5.2234 -5.2148 -3.1754 -3.1657 -3.1307 -3.1238 -0.5040 -0.4906 -0.2930 -0.2803 0.6143 0.6249 0.6481 0.6536 1.5832 1.5887 1.7172 1.7235 2.7334 2.7407 2.7736 2.7829 12.4457 12.4511 12.5878 12.5973 13.2753 13.2804 13.5149 13.5233 k = 0.5000 0.4629 0.2804 ( 2292 PWs) bands (ev): -17.3401 -17.3400 -16.3480 -16.3445 -15.0549 -15.0538 -15.0409 -15.0370 -5.4972 -5.4955 -5.2102 -5.2017 -3.1786 -3.1693 -3.1366 -3.1301 -0.4885 -0.4751 -0.2756 -0.2630 0.6122 0.6230 0.6457 0.6512 1.5422 1.5477 1.6670 1.6733 2.7468 2.7538 2.7819 2.7909 12.4484 12.4539 12.5803 12.5896 13.2788 13.2837 13.4896 13.4979 k = 0.5000 0.4629 0.2664 ( 2288 PWs) bands (ev): -17.3406 -17.3405 -16.3474 -16.3440 -15.0556 -15.0544 -15.0426 -15.0389 -5.4843 -5.4825 -5.1977 -5.1894 -3.1812 -3.1725 -3.1418 -3.1357 -0.4717 -0.4584 -0.2568 -0.2442 0.6099 0.6207 0.6435 0.6488 1.4995 1.5051 1.6169 1.6230 2.7600 2.7667 2.7906 2.7992 12.4524 12.4580 12.5743 12.5835 13.2804 13.2851 13.4639 13.4723 k = 0.5000 0.4629 0.2524 ( 2292 PWs) bands (ev): -17.3411 -17.3410 -16.3468 -16.3435 -15.0562 -15.0549 -15.0442 -15.0407 -5.4721 -5.4703 -5.1859 -5.1777 -3.1833 -3.1750 -3.1465 -3.1408 -0.4536 -0.4404 -0.2367 -0.2242 0.6072 0.6181 0.6413 0.6466 1.4553 1.4609 1.5670 1.5729 2.7728 2.7792 2.7994 2.8077 12.4577 12.4634 12.5697 12.5787 13.2801 13.2846 13.4380 13.4463 k = 0.5000 0.4629 0.2384 ( 2296 PWs) bands (ev): -17.3416 -17.3415 -16.3463 -16.3431 -15.0567 -15.0554 -15.0456 -15.0424 -5.4607 -5.4590 -5.1748 -5.1668 -3.1848 -3.1771 -3.1505 -3.1453 -0.4344 -0.4213 -0.2152 -0.2028 0.6044 0.6152 0.6392 0.6444 1.4098 1.4153 1.5175 1.5232 2.7852 2.7914 2.8083 2.8162 12.4643 12.4700 12.5667 12.5755 13.2778 13.2822 13.4120 13.4202 k = 0.5000 0.4629 0.2243 ( 2300 PWs) bands (ev): -17.3421 -17.3421 -16.3459 -16.3428 -15.0572 -15.0558 -15.0470 -15.0439 -5.4502 -5.4485 -5.1644 -5.1567 -3.1858 -3.1786 -3.1540 -3.1492 -0.4141 -0.4011 -0.1924 -0.1800 0.6014 0.6122 0.6372 0.6422 1.3630 1.3684 1.4687 1.4741 2.7973 2.8031 2.8172 2.8247 12.4720 12.4779 12.5651 12.5736 13.2737 13.2780 13.3861 13.3940 k = 0.5000 0.4629 0.2103 ( 2296 PWs) bands (ev): -17.3426 -17.3426 -16.3454 -16.3425 -15.0577 -15.0561 -15.0482 -15.0454 -5.4405 -5.4389 -5.1547 -5.1473 -3.1863 -3.1797 -3.1569 -3.1526 -0.3929 -0.3800 -0.1682 -0.1559 0.5982 0.6090 0.6351 0.6401 1.3154 1.3206 1.4208 1.4258 2.8088 2.8143 2.8261 2.8331 12.4808 12.4868 12.5650 12.5732 13.2678 13.2720 13.3603 13.3680 k = 0.5000 0.4629 0.1963 ( 2300 PWs) bands (ev): -17.3432 -17.3431 -16.3450 -16.3422 -15.0581 -15.0564 -15.0492 -15.0468 -5.4316 -5.4301 -5.1457 -5.1387 -3.1863 -3.1803 -3.1593 -3.1555 -0.3707 -0.3581 -0.1426 -0.1305 0.5950 0.6058 0.6329 0.6380 1.2669 1.2719 1.3739 1.3785 2.8199 2.8250 2.8347 2.8413 12.4907 12.4967 12.5662 12.5741 13.2600 13.2644 13.3348 13.3422 k = 0.5000 0.4629 0.1823 ( 2292 PWs) bands (ev): -17.3436 -17.3436 -16.3447 -16.3420 -15.0584 -15.0567 -15.0502 -15.0480 -5.4236 -5.4221 -5.1375 -5.1308 -3.1860 -3.1805 -3.1612 -3.1579 -0.3479 -0.3355 -0.1158 -0.1037 0.5917 0.6025 0.6306 0.6358 1.2180 1.2228 1.3282 1.3323 2.8304 2.8352 2.8432 2.8492 12.5014 12.5075 12.5686 12.5762 13.2506 13.2553 13.3100 13.3169 k = 0.5000 0.4629 0.1683 ( 2292 PWs) bands (ev): -17.3441 -17.3440 -16.3443 -16.3419 -15.0587 -15.0570 -15.0510 -15.0492 -5.4163 -5.4149 -5.1299 -5.1236 -3.1853 -3.1804 -3.1627 -3.1599 -0.3246 -0.3125 -0.0878 -0.0758 0.5884 0.5991 0.6281 0.6335 1.1689 1.1735 1.2839 1.2875 2.8404 2.8447 2.8513 2.8568 12.5129 12.5191 12.5723 12.5794 13.2395 13.2447 13.2862 13.2923 k = 0.5000 0.4629 0.1542 ( 2292 PWs) bands (ev): -17.3446 -17.3445 -16.3441 -16.3417 -15.0590 -15.0572 -15.0517 -15.0502 -5.4098 -5.4085 -5.1231 -5.1171 -3.1843 -3.1801 -3.1638 -3.1614 -0.3010 -0.2892 -0.0586 -0.0468 0.5851 0.5958 0.6253 0.6310 1.1200 1.1244 1.2412 1.2443 2.8497 2.8536 2.8590 2.8640 12.5250 12.5313 12.5770 12.5836 13.2265 13.2326 13.2639 13.2689 k = 0.5000 0.4629 0.1402 ( 2290 PWs) bands (ev): -17.3450 -17.3449 -16.3438 -16.3417 -15.0593 -15.0574 -15.0523 -15.0511 -5.4040 -5.4027 -5.1169 -5.1114 -3.1832 -3.1796 -3.1646 -3.1626 -0.2773 -0.2660 -0.0284 -0.0168 0.5819 0.5924 0.6221 0.6283 1.0717 1.0759 1.2004 1.2031 2.8583 2.8618 2.8664 2.8708 12.5375 12.5439 12.5827 12.5887 13.2115 13.2187 13.2436 13.2473 k = 0.5000 0.4629 0.1262 ( 2290 PWs) bands (ev): -17.3454 -17.3453 -16.3435 -16.3416 -15.0595 -15.0577 -15.0528 -15.0519 -5.3988 -5.3977 -5.1113 -5.1063 -3.1821 -3.1789 -3.1652 -3.1634 -0.2539 -0.2431 0.0026 0.0139 0.5788 0.5891 0.6185 0.6251 1.0246 1.0286 1.1616 1.1639 2.8662 2.8693 2.8732 2.8770 12.5501 12.5566 12.5891 12.5945 13.1945 13.2028 13.2257 13.2282 k = 0.5000 0.4629 0.1122 ( 2294 PWs) bands (ev): -17.3458 -17.3457 -16.3433 -16.3416 -15.0597 -15.0579 -15.0532 -15.0525 -5.3944 -5.3934 -5.1064 -5.1019 -3.1809 -3.1781 -3.1655 -3.1639 -0.2311 -0.2209 0.0342 0.0453 0.5758 0.5858 0.6142 0.6214 0.9790 0.9830 1.1253 1.1274 2.8733 2.8761 2.8795 2.8828 12.5628 12.5693 12.5960 12.6007 13.1765 13.1851 13.2100 13.2118 k = 0.5000 0.4629 0.0982 ( 2298 PWs) bands (ev): -17.3461 -17.3460 -16.3431 -16.3416 -15.0599 -15.0581 -15.0536 -15.0531 -5.3905 -5.3896 -5.1021 -5.0981 -3.1797 -3.1773 -3.1656 -3.1641 -0.2092 -0.1998 0.0661 0.0767 0.5730 0.5825 0.6091 0.6169 0.9358 0.9398 1.0918 1.0937 2.8797 2.8821 2.8852 2.8879 12.5751 12.5816 12.6033 12.6073 13.1585 13.1667 13.1961 13.1975 k = 0.5000 0.4629 0.0841 ( 2298 PWs) bands (ev): -17.3464 -17.3463 -16.3429 -16.3416 -15.0600 -15.0584 -15.0539 -15.0535 -5.3873 -5.3865 -5.0984 -5.0949 -3.1787 -3.1766 -3.1656 -3.1640 -0.1887 -0.1802 0.0978 0.1079 0.5704 0.5792 0.6031 0.6113 0.8959 0.8998 1.0616 1.0633 2.8853 2.8873 2.8902 2.8925 12.5867 12.5931 12.6108 12.6140 13.1415 13.1490 13.1836 13.1848 k = 0.5000 0.4629 0.0701 ( 2306 PWs) bands (ev): -17.3466 -17.3466 -16.3428 -16.3416 -15.0601 -15.0587 -15.0541 -15.0539 -5.3846 -5.3839 -5.0952 -5.0923 -3.1778 -3.1760 -3.1654 -3.1638 -0.1701 -0.1626 0.1287 0.1381 0.5681 0.5761 0.5959 0.6045 0.8601 0.8639 1.0350 1.0366 2.8900 2.8917 2.8945 2.8964 12.5973 12.6033 12.6181 12.6205 13.1261 13.1327 13.1724 13.1734 k = 0.5000 0.4629 0.0561 ( 2306 PWs) bands (ev): -17.3468 -17.3468 -16.3426 -16.3417 -15.0601 -15.0589 -15.0542 -15.0541 -5.3824 -5.3818 -5.0926 -5.0903 -3.1771 -3.1755 -3.1650 -3.1636 -0.1538 -0.1475 0.1578 0.1662 0.5663 0.5730 0.5878 0.5963 0.8296 0.8332 1.0126 1.0140 2.8939 2.8953 2.8982 2.8996 12.6065 12.6120 12.6250 12.6267 13.1128 13.1183 13.1628 13.1636 k = 0.5000 0.4629 0.0421 ( 2308 PWs) bands (ev): -17.3470 -17.3470 -16.3425 -16.3418 -15.0601 -15.0592 -15.0544 -15.0543 -5.3807 -5.3803 -5.0905 -5.0888 -3.1764 -3.1752 -3.1646 -3.1634 -0.1402 -0.1354 0.1838 0.1909 0.5648 0.5702 0.5794 0.5870 0.8054 0.8086 0.9947 0.9959 2.8969 2.8980 2.9011 2.9021 12.6142 12.6186 12.6311 12.6323 13.1021 13.1064 13.1550 13.1556 k = 0.5000 0.4629 0.0280 ( 2312 PWs) bands (ev): -17.3471 -17.3471 -16.3423 -16.3419 -15.0601 -15.0594 -15.0545 -15.0544 -5.3795 -5.3792 -5.0890 -5.0878 -3.1759 -3.1751 -3.1642 -3.1633 -0.1299 -0.1266 0.2052 0.2104 0.5635 0.5674 0.5721 0.5779 0.7882 0.7907 0.9817 0.9826 2.8992 2.8999 2.9032 2.9039 12.6200 12.6231 12.6360 12.6367 13.0943 13.0973 13.1492 13.1496 k = 0.5000 0.4629 0.0140 ( 2308 PWs) bands (ev): -17.3472 -17.3472 -16.3422 -16.3420 -15.0600 -15.0596 -15.0545 -15.0545 -5.3787 -5.3786 -5.0879 -5.0873 -3.1755 -3.1751 -3.1638 -3.1634 -0.1232 -0.1215 0.2199 0.2227 0.5621 0.5644 0.5682 0.5713 0.7783 0.7796 0.9740 0.9744 2.9006 2.9010 2.9046 2.9050 12.6238 12.6254 12.6392 12.6395 13.0899 13.0914 13.1457 13.1459 k = 0.5000 0.4629-0.0000 ( 2278 PWs) bands (ev): -17.3472 -17.3472 -16.3420 -16.3420 -15.0598 -15.0598 -15.0545 -15.0545 -5.3784 -5.3784 -5.0874 -5.0874 -3.1752 -3.1752 -3.1635 -3.1635 -0.1204 -0.1204 0.2260 0.2260 0.5620 0.5620 0.5683 0.5683 0.7755 0.7755 0.9715 0.9715 2.9013 2.9013 2.9052 2.9052 12.6257 12.6257 12.6405 12.6405 13.0890 13.0890 13.1446 13.1446 k = 0.0000 0.0000 0.7360 ( 2328 PWs) bands (ev): -17.3345 -17.3345 -16.3707 -16.3707 -15.0227 -15.0227 -14.9741 -14.9741 -5.9281 -5.9281 -5.6036 -5.6036 -3.0070 -3.0070 -2.8635 -2.8635 -0.4795 -0.4795 -0.4564 -0.4564 0.5975 0.5975 0.6858 0.6858 1.9640 1.9640 2.3775 2.3775 2.7468 2.7468 2.7886 2.7886 12.6788 12.6788 12.9305 12.9305 13.0301 13.0301 13.8248 13.8248 k = 0.0104 0.0096 0.7360 ( 2328 PWs) bands (ev): -17.3345 -17.3344 -16.3708 -16.3706 -15.0230 -15.0226 -14.9741 -14.9741 -5.9279 -5.9278 -5.6036 -5.6030 -3.0082 -3.0078 -2.8644 -2.8641 -0.4803 -0.4788 -0.4563 -0.4556 0.5982 0.5994 0.6865 0.6872 1.9636 1.9638 2.3773 2.3775 2.7461 2.7465 2.7878 2.7883 12.6786 12.6790 12.9257 12.9306 13.0296 13.0336 13.8220 13.8224 k = 0.0208 0.0193 0.7360 ( 2328 PWs) bands (ev): -17.3344 -17.3344 -16.3709 -16.3704 -15.0232 -15.0224 -14.9742 -14.9742 -5.9270 -5.9268 -5.6031 -5.6019 -3.0113 -3.0105 -2.8667 -2.8662 -0.4813 -0.4784 -0.4554 -0.4538 0.6015 0.6038 0.6893 0.6907 1.9623 1.9628 2.3769 2.3774 2.7443 2.7451 2.7859 2.7869 12.6784 12.6790 12.9171 12.9260 13.0321 13.0392 13.8140 13.8148 k = 0.0312 0.0289 0.7360 ( 2332 PWs) bands (ev): -17.3344 -17.3344 -16.3710 -16.3702 -15.0235 -15.0224 -14.9743 -14.9742 -5.9255 -5.9253 -5.6020 -5.6002 -3.0163 -3.0151 -2.8706 -2.8698 -0.4826 -0.4783 -0.4536 -0.4513 0.6072 0.6107 0.6941 0.6961 1.9604 1.9610 2.3764 2.3771 2.7416 2.7427 2.7830 2.7844 12.6780 12.6790 12.9057 12.9175 13.0368 13.0460 13.8013 13.8025 k = 0.0417 0.0386 0.7360 ( 2328 PWs) bands (ev): -17.3344 -17.3344 -16.3710 -16.3701 -15.0238 -15.0223 -14.9744 -14.9743 -5.9234 -5.9231 -5.6004 -5.5980 -3.0230 -3.0214 -2.8758 -2.8748 -0.4840 -0.4785 -0.4509 -0.4478 0.6154 0.6200 0.7010 0.7036 1.9577 1.9586 2.3757 2.3766 2.7378 2.7393 2.7790 2.7809 12.6776 12.6790 12.8923 12.9061 13.0427 13.0532 13.7845 13.7860 k = 0.0521 0.0482 0.7360 ( 2328 PWs) bands (ev): -17.3343 -17.3343 -16.3710 -16.3698 -15.0241 -15.0223 -14.9745 -14.9745 -5.9208 -5.9204 -5.5982 -5.5953 -3.0314 -3.0294 -2.8824 -2.8811 -0.4857 -0.4790 -0.4474 -0.4435 0.6258 0.6315 0.7097 0.7130 1.9542 1.9554 2.3748 2.3760 2.7331 2.7350 2.7740 2.7764 12.6772 12.6790 12.8775 12.8928 13.0492 13.0604 13.7644 13.7661 k = 0.0625 0.0579 0.7360 ( 2324 PWs) bands (ev): -17.3343 -17.3342 -16.3711 -16.3696 -15.0245 -15.0223 -14.9747 -14.9746 -5.9177 -5.9172 -5.5957 -5.5921 -3.0412 -3.0389 -2.8901 -2.8886 -0.4876 -0.4797 -0.4433 -0.4385 0.6383 0.6451 0.7204 0.7243 1.9501 1.9514 2.3738 2.3752 2.7276 2.7299 2.7682 2.7710 12.6769 12.6789 12.8618 12.8782 13.0557 13.0672 13.7415 13.7434 k = 0.0729 0.0675 0.7360 ( 2316 PWs) bands (ev): -17.3342 -17.3342 -16.3710 -16.3694 -15.0249 -15.0224 -14.9749 -14.9748 -5.9141 -5.9135 -5.5926 -5.5885 -3.0524 -3.0497 -2.8988 -2.8971 -0.4896 -0.4807 -0.4385 -0.4330 0.6527 0.6604 0.7328 0.7373 1.9452 1.9468 2.3726 2.3743 2.7213 2.7240 2.7615 2.7648 12.6765 12.6790 12.8455 12.8628 13.0618 13.0735 13.7168 13.7188 k = 0.0833 0.0771 0.7360 ( 2312 PWs) bands (ev): -17.3341 -17.3341 -16.3710 -16.3691 -15.0253 -15.0224 -14.9751 -14.9750 -5.9101 -5.9094 -5.5893 -5.5846 -3.0647 -3.0616 -2.9085 -2.9065 -0.4917 -0.4819 -0.4332 -0.4270 0.6687 0.6773 0.7468 0.7518 1.9396 1.9414 2.3712 2.3732 2.7143 2.7174 2.7540 2.7579 12.6763 12.6791 12.8289 12.8469 13.0675 13.0792 13.6907 13.6929 k = 0.0938 0.0868 0.7360 ( 2316 PWs) bands (ev): -17.3341 -17.3340 -16.3710 -16.3689 -15.0258 -15.0226 -14.9753 -14.9752 -5.9058 -5.9050 -5.5856 -5.5803 -3.0778 -3.0744 -2.9189 -2.9166 -0.4939 -0.4832 -0.4275 -0.4206 0.6860 0.6954 0.7623 0.7678 1.9333 1.9354 2.3696 2.3719 2.7067 2.7103 2.7459 2.7503 12.6761 12.6792 12.8121 12.8307 13.0726 13.0842 13.6640 13.6661 k = 0.1042 0.0964 0.7360 ( 2318 PWs) bands (ev): -17.3340 -17.3339 -16.3709 -16.3686 -15.0262 -15.0227 -14.9755 -14.9754 -5.9011 -5.9003 -5.5816 -5.5759 -3.0916 -3.0879 -2.9299 -2.9273 -0.4961 -0.4847 -0.4217 -0.4141 0.7044 0.7146 0.7791 0.7850 1.9264 1.9288 2.3679 2.3705 2.6988 2.7027 2.7373 2.7422 12.6760 12.6795 12.7955 12.8146 13.0771 13.0886 13.6370 13.6391 k = 0.1146 0.1061 0.7360 ( 2318 PWs) bands (ev): -17.3339 -17.3339 -16.3708 -16.3684 -15.0266 -15.0228 -14.9758 -14.9757 -5.8963 -5.8955 -5.5775 -5.5713 -3.1058 -3.1019 -2.9412 -2.9384 -0.4983 -0.4862 -0.4157 -0.4076 0.7235 0.7344 0.7969 0.8033 1.9190 1.9215 2.3660 2.3689 2.6905 2.6948 2.7284 2.7338 12.6761 12.6800 12.7792 12.7988 13.0810 13.0924 13.6102 13.6123 k = 0.1250 0.1157 0.7360 ( 2322 PWs) bands (ev): -17.3338 -17.3338 -16.3708 -16.3681 -15.0271 -15.0230 -14.9760 -14.9759 -5.8914 -5.8905 -5.5733 -5.5665 -3.1202 -3.1160 -2.9527 -2.9496 -0.5004 -0.4877 -0.4098 -0.4011 0.7431 0.7546 0.8155 0.8223 1.9110 1.9138 2.3640 2.3672 2.6821 2.6868 2.7192 2.7251 12.6764 12.6806 12.7634 12.7833 13.0843 13.0956 13.5840 13.5861 k = 0.1354 0.1254 0.7360 ( 2318 PWs) bands (ev): -17.3337 -17.3337 -16.3707 -16.3679 -15.0275 -15.0232 -14.9763 -14.9762 -5.8865 -5.8855 -5.5690 -5.5618 -3.1345 -3.1301 -2.9641 -2.9608 -0.5025 -0.4892 -0.4040 -0.3948 0.7628 0.7749 0.8347 0.8418 1.9026 1.9056 2.3619 2.3654 2.6736 2.6788 2.7100 2.7164 12.6768 12.6814 12.7482 12.7685 13.0871 13.0983 13.5587 13.5607 k = 0.1458 0.1350 0.7360 ( 2310 PWs) bands (ev): -17.3336 -17.3336 -16.3706 -16.3676 -15.0279 -15.0233 -14.9765 -14.9764 -5.8816 -5.8805 -5.5648 -5.5571 -3.1485 -3.1438 -2.9754 -2.9718 -0.5044 -0.4906 -0.3984 -0.3888 0.7822 0.7949 0.8541 0.8615 1.8938 1.8971 2.3597 2.3635 2.6653 2.6708 2.7009 2.7078 12.6774 12.6823 12.7339 12.7545 13.0895 13.1005 13.5347 13.5365 k = 0.1562 0.1446 0.7360 ( 2312 PWs) bands (ev): -17.3336 -17.3335 -16.3705 -16.3674 -15.0283 -15.0235 -14.9768 -14.9766 -5.8768 -5.8757 -5.5606 -5.5526 -3.1619 -3.1571 -2.9862 -2.9824 -0.5062 -0.4920 -0.3931 -0.3832 0.8011 0.8142 0.8733 0.8810 1.8849 1.8885 2.3574 2.3615 2.6572 2.6632 2.6920 2.6993 12.6781 12.6834 12.7205 12.7414 13.0914 13.1023 13.5121 13.5138 k = 0.1667 0.1543 0.7360 ( 2312 PWs) bands (ev): -17.3335 -17.3334 -16.3704 -16.3672 -15.0287 -15.0237 -14.9770 -14.9768 -5.8723 -5.8711 -5.5567 -5.5483 -3.1746 -3.1696 -2.9965 -2.9925 -0.5078 -0.4933 -0.3882 -0.3780 0.8190 0.8327 0.8921 0.9000 1.8761 1.8798 2.3551 2.3596 2.6496 2.6559 2.6836 2.6913 12.6789 12.6846 12.7083 12.7293 13.0929 13.1037 13.4911 13.4927 k = 0.1771 0.1639 0.7360 ( 2310 PWs) bands (ev): -17.3334 -17.3334 -16.3704 -16.3670 -15.0290 -15.0238 -14.9772 -14.9770 -5.8681 -5.8668 -5.5530 -5.5443 -3.1863 -3.1811 -3.0060 -3.0018 -0.5093 -0.4944 -0.3838 -0.3732 0.8358 0.8498 0.9100 0.9181 1.8674 1.8713 2.3529 2.3576 2.6425 2.6491 2.6757 2.6839 12.6796 12.6858 12.6973 12.7184 13.0941 13.1048 13.4721 13.4736 k = 0.1875 0.1736 0.7360 ( 2312 PWs) bands (ev): -17.3333 -17.3333 -16.3703 -16.3668 -15.0293 -15.0240 -14.9774 -14.9772 -5.8642 -5.8629 -5.5497 -5.5407 -3.1968 -3.1915 -3.0145 -3.0102 -0.5106 -0.4955 -0.3799 -0.3691 0.8511 0.8654 0.9267 0.9349 1.8591 1.8632 2.3508 2.3558 2.6361 2.6430 2.6686 2.6771 12.6800 12.6871 12.6881 12.7087 13.0950 13.1057 13.4552 13.4565 k = 0.1979 0.1832 0.7360 ( 2320 PWs) bands (ev): -17.3333 -17.3332 -16.3702 -16.3667 -15.0296 -15.0241 -14.9775 -14.9774 -5.8608 -5.8595 -5.5467 -5.5375 -3.2060 -3.2007 -3.0220 -3.0175 -0.5117 -0.4964 -0.3765 -0.3655 0.8645 0.8791 0.9416 0.9500 1.8515 1.8557 2.3488 2.3540 2.6304 2.6377 2.6623 2.6712 12.6770 12.6835 12.6882 12.7003 13.0957 13.1063 13.4405 13.4418 k = 0.2083 0.1929 0.7360 ( 2314 PWs) bands (ev): -17.3332 -17.3332 -16.3702 -16.3665 -15.0298 -15.0242 -14.9777 -14.9775 -5.8580 -5.8566 -5.5442 -5.5348 -3.2138 -3.2083 -3.0284 -3.0237 -0.5126 -0.4971 -0.3736 -0.3625 0.8759 0.8907 0.9545 0.9631 1.8449 1.8492 2.3471 2.3525 2.6257 2.6332 2.6570 2.6662 12.6708 12.6835 12.6892 12.6935 13.0962 13.1068 13.4283 13.4294 k = 0.2188 0.2025 0.7360 ( 2320 PWs) bands (ev): -17.3332 -17.3331 -16.3701 -16.3664 -15.0300 -15.0243 -14.9778 -14.9776 -5.8557 -5.8543 -5.5423 -5.5327 -3.2200 -3.2144 -3.0334 -3.0286 -0.5133 -0.4977 -0.3714 -0.3602 0.8850 0.9000 0.9650 0.9736 1.8394 1.8438 2.3456 2.3513 2.6219 2.6296 2.6528 2.6621 12.6654 12.6841 12.6877 12.6905 13.0966 13.1071 13.4186 13.4197 k = 0.2292 0.2121 0.7360 ( 2312 PWs) bands (ev): -17.3332 -17.3331 -16.3701 -16.3664 -15.0301 -15.0244 -14.9779 -14.9777 -5.8540 -5.8526 -5.5408 -5.5311 -3.2244 -3.2188 -3.0370 -3.0322 -0.5138 -0.4981 -0.3698 -0.3585 0.8916 0.9068 0.9727 0.9814 1.8353 1.8398 2.3446 2.3503 2.6191 2.6270 2.6497 2.6592 12.6615 12.6839 12.6846 12.6911 13.0968 13.1073 13.4117 13.4126 k = 0.2396 0.2218 0.7360 ( 2308 PWs) bands (ev): -17.3331 -17.3331 -16.3701 -16.3663 -15.0302 -15.0244 -14.9779 -14.9778 -5.8530 -5.8516 -5.5399 -5.5301 -3.2271 -3.2215 -3.0392 -3.0344 -0.5141 -0.4984 -0.3688 -0.3574 0.8956 0.9109 0.9775 0.9862 1.8328 1.8373 2.3439 2.3497 2.6174 2.6254 2.6479 2.6575 12.6591 12.6816 12.6849 12.6915 13.0970 13.1074 13.4074 13.4084 k = 0.2500 0.2314 0.7360 ( 2304 PWs) bands (ev): -17.3331 -17.3331 -16.3701 -16.3663 -15.0302 -15.0244 -14.9779 -14.9778 -5.8526 -5.8512 -5.5396 -5.5298 -3.2280 -3.2224 -3.0400 -3.0351 -0.5142 -0.4985 -0.3685 -0.3571 0.8970 0.9123 0.9791 0.9878 1.8319 1.8365 2.3437 2.3496 2.6169 2.6248 2.6472 2.6569 12.6583 12.6808 12.6850 12.6917 13.0970 13.1075 13.4060 13.4069 Writing output data file BPO4.save init_run : 1.63s CPU 12.36s WALL ( 1 calls) electrons : 421.60s CPU 427.75s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.24s CPU 1.90s WALL ( 1 calls) Called by electrons: c_bands : 421.52s CPU 427.40s WALL ( 1 calls) v_of_rho : 0.13s CPU 1.00s WALL ( 1 calls) v_h : 0.09s CPU 0.17s WALL ( 1 calls) v_xc : 0.03s CPU 0.61s WALL ( 1 calls) newd : 0.18s CPU 0.41s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.09s WALL ( 380 calls) cegterg : 400.05s CPU 403.77s WALL ( 760 calls) Called by sum_band: Called by *egterg: h_psi : 180.03s CPU 187.52s WALL ( 13913 calls) s_psi : 13.14s CPU 14.11s WALL ( 13913 calls) g_psi : 0.26s CPU 0.39s WALL ( 12773 calls) cdiaghg : 155.49s CPU 153.68s WALL ( 13153 calls) cegterg:over : 33.87s CPU 29.54s WALL ( 12773 calls) cegterg:upda : 3.25s CPU 6.27s WALL ( 12773 calls) cegterg:last : 3.55s CPU 4.45s WALL ( 2289 calls) Called by h_psi: h_psi:vloc : 146.69s CPU 153.82s WALL ( 13913 calls) h_psi:vnl : 33.21s CPU 33.21s WALL ( 13913 calls) add_vuspsi : 6.97s CPU 11.06s WALL ( 13913 calls) General routines calbec : 26.19s CPU 22.02s WALL ( 13913 calls) fft : 0.34s CPU 1.20s WALL ( 19 calls) ffts : 0.01s CPU 0.47s WALL ( 4 calls) fftw : 138.14s CPU 143.76s WALL ( 1169756 calls) interpolate : 0.02s CPU 0.48s WALL ( 4 calls) davcio : 0.04s CPU 0.62s WALL ( 760 calls) Parallel routines fft_scatter : 94.75s CPU 98.05s WALL ( 1169779 calls) PWSCF : 7m42.59s CPU 9m 0.11s WALL This run was terminated on: 4:41: 8 12Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=