Program PWSCF v.5.1.1 starts on 21Jun2016 at 1:54:34 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: ./Si3NiP4.save/ file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 52 39 11 1184 756 118 Max 53 40 12 1188 776 120 Sum 2531 1901 541 56939 36697 5679 bravais-lattice index = 14 lattice parameter (alat) = 11.9655 a.u. unit-cell volume = 929.7637 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 236.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.965472 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.667973 celldm(5)= -0.667973 celldm(6)= 0.335945 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.335945 0.941881 0.000000 ) a(3) = ( -0.667973 -0.470941 0.576218 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.356675 0.867727 ) b(2) = ( 0.000000 1.061705 0.867727 ) b(3) = ( 0.000000 0.000000 1.735454 ) PseudoPot. # 1 for Ni read from file: /home/autes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 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 Ni 10.00 58.69340 Ni( 1.00) Si 4.00 28.08550 Si( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 298 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033557 k( 2) = ( 0.0000000 0.0000000 0.0197211), wk = 0.0033557 k( 3) = ( 0.0000000 0.0000000 0.0394421), wk = 0.0033557 k( 4) = ( 0.0000000 0.0000000 0.0591632), wk = 0.0033557 k( 5) = ( 0.0000000 0.0000000 0.0788843), wk = 0.0033557 k( 6) = ( 0.0000000 0.0000000 0.0986053), wk = 0.0033557 k( 7) = ( 0.0000000 0.0000000 0.1183264), wk = 0.0033557 k( 8) = ( 0.0000000 0.0000000 0.1380475), wk = 0.0033557 k( 9) = ( 0.0000000 0.0000000 0.1577685), wk = 0.0033557 k( 10) = ( 0.0000000 0.0000000 0.1774896), wk = 0.0033557 k( 11) = ( 0.0000000 0.0000000 0.1972107), wk = 0.0033557 k( 12) = ( 0.0000000 0.0000000 0.2169318), wk = 0.0033557 k( 13) = ( 0.0000000 0.0000000 0.2366528), wk = 0.0033557 k( 14) = ( 0.0000000 0.0000000 0.2563739), wk = 0.0033557 k( 15) = ( 0.0000000 0.0000000 0.2760950), wk = 0.0033557 k( 16) = ( 0.0000000 0.0000000 0.2958160), wk = 0.0033557 k( 17) = ( 0.0000000 0.0000000 0.3155371), wk = 0.0033557 k( 18) = ( 0.0000000 0.0000000 0.3352582), wk = 0.0033557 k( 19) = ( 0.0000000 0.0000000 0.3549792), wk = 0.0033557 k( 20) = ( 0.0000000 0.0000000 0.3747003), wk = 0.0033557 k( 21) = ( 0.0000000 0.0000000 0.3944214), wk = 0.0033557 k( 22) = ( 0.0000000 0.0000000 0.4141424), wk = 0.0033557 k( 23) = ( 0.0000000 0.0000000 0.4338635), wk = 0.0033557 k( 24) = ( 0.0000000 0.0000000 0.4535846), wk = 0.0033557 k( 25) = ( 0.0000000 0.0000000 0.4733056), wk = 0.0033557 k( 26) = ( 0.0000000 0.0000000 0.4930267), wk = 0.0033557 k( 27) = ( 0.0000000 0.0000000 0.5127478), wk = 0.0033557 k( 28) = ( 0.0000000 0.0000000 0.5324689), wk = 0.0033557 k( 29) = ( 0.0000000 0.0000000 0.5521899), wk = 0.0033557 k( 30) = ( 0.0000000 0.0000000 0.5719110), wk = 0.0033557 k( 31) = ( 0.0000000 0.0000000 0.5916321), wk = 0.0033557 k( 32) = ( 0.0000000 0.0000000 0.6113531), wk = 0.0033557 k( 33) = ( 0.0000000 0.0000000 0.6310742), wk = 0.0033557 k( 34) = ( 0.0000000 0.0000000 0.6507953), wk = 0.0033557 k( 35) = ( 0.0000000 0.0000000 0.6705163), wk = 0.0033557 k( 36) = ( 0.0000000 0.0000000 0.6902374), wk = 0.0033557 k( 37) = ( 0.0000000 0.0000000 0.7099585), wk = 0.0033557 k( 38) = ( 0.0000000 0.0000000 0.7296796), wk = 0.0033557 k( 39) = ( 0.0000000 0.0000000 0.7494006), wk = 0.0033557 k( 40) = ( 0.0000000 0.0000000 0.7691217), wk = 0.0033557 k( 41) = ( 0.0000000 0.0000000 0.7888427), wk = 0.0033557 k( 42) = ( 0.0000000 0.0000000 0.8085638), wk = 0.0033557 k( 43) = ( 0.0000000 0.0000000 0.8282849), wk = 0.0033557 k( 44) = ( 0.0000000 0.0000000 0.8480059), wk = 0.0033557 k( 45) = ( 0.0000000 0.0000000 0.8677270), wk = 0.0033557 k( 46) = ( 0.0000000 0.0000000 0.8677270), wk = 0.0033557 k( 47) = ( -0.0112970 0.0160234 0.8677270), wk = 0.0033557 k( 48) = ( -0.0225940 0.0320468 0.8677270), wk = 0.0033557 k( 49) = ( -0.0338909 0.0480702 0.8677270), wk = 0.0033557 k( 50) = ( -0.0451879 0.0640936 0.8677270), wk = 0.0033557 k( 51) = ( -0.0564849 0.0801170 0.8677270), wk = 0.0033557 k( 52) = ( -0.0677819 0.0961404 0.8677270), wk = 0.0033557 k( 53) = ( -0.0790789 0.1121638 0.8677270), wk = 0.0033557 k( 54) = ( -0.0903758 0.1281872 0.8677270), wk = 0.0033557 k( 55) = ( -0.1016728 0.1442107 0.8677270), wk = 0.0033557 k( 56) = ( -0.1129698 0.1602341 0.8677270), wk = 0.0033557 k( 57) = ( -0.1242668 0.1762575 0.8677270), wk = 0.0033557 k( 58) = ( -0.1242668 0.1762575 0.8677270), wk = 0.0033557 k( 59) = ( -0.1324349 0.1878429 0.8535516), wk = 0.0033557 k( 60) = ( -0.1406030 0.1994284 0.8393762), wk = 0.0033557 k( 61) = ( -0.1487711 0.2110139 0.8252009), wk = 0.0033557 k( 62) = ( -0.1569392 0.2225994 0.8110255), wk = 0.0033557 k( 63) = ( -0.1651074 0.2341849 0.7968501), wk = 0.0033557 k( 64) = ( -0.1732755 0.2457704 0.7826747), wk = 0.0033557 k( 65) = ( -0.1814436 0.2573559 0.7684993), wk = 0.0033557 k( 66) = ( -0.1896117 0.2689414 0.7543239), wk = 0.0033557 k( 67) = ( -0.1977798 0.2805268 0.7401486), wk = 0.0033557 k( 68) = ( -0.2059479 0.2921123 0.7259732), wk = 0.0033557 k( 69) = ( -0.2141160 0.3036978 0.7117978), wk = 0.0033557 k( 70) = ( -0.2222841 0.3152833 0.6976224), wk = 0.0033557 k( 71) = ( -0.2304522 0.3268688 0.6834470), wk = 0.0033557 k( 72) = ( -0.2386204 0.3384543 0.6692716), wk = 0.0033557 k( 73) = ( -0.2467885 0.3500398 0.6550962), wk = 0.0033557 k( 74) = ( -0.2549566 0.3616252 0.6409208), wk = 0.0033557 k( 75) = ( -0.2631247 0.3732107 0.6267455), wk = 0.0033557 k( 76) = ( -0.2712928 0.3847962 0.6125701), wk = 0.0033557 k( 77) = ( -0.2794609 0.3963817 0.5983947), wk = 0.0033557 k( 78) = ( -0.2876290 0.4079672 0.5842193), wk = 0.0033557 k( 79) = ( -0.2957972 0.4195527 0.5700439), wk = 0.0033557 k( 80) = ( -0.3039653 0.4311382 0.5558685), wk = 0.0033557 k( 81) = ( -0.3121334 0.4427236 0.5416932), wk = 0.0033557 k( 82) = ( -0.3121334 0.4427236 0.5416932), wk = 0.0033557 k( 83) = ( -0.3041300 0.4313718 0.5278036), wk = 0.0033557 k( 84) = ( -0.2961265 0.4200199 0.5139140), wk = 0.0033557 k( 85) = ( -0.2881231 0.4086680 0.5000245), wk = 0.0033557 k( 86) = ( -0.2801197 0.3973161 0.4861349), wk = 0.0033557 k( 87) = ( -0.2721163 0.3859642 0.4722453), wk = 0.0033557 k( 88) = ( -0.2641129 0.3746123 0.4583557), wk = 0.0033557 k( 89) = ( -0.2561095 0.3632604 0.4444662), wk = 0.0033557 k( 90) = ( -0.2481060 0.3519085 0.4305766), wk = 0.0033557 k( 91) = ( -0.2401026 0.3405566 0.4166870), wk = 0.0033557 k( 92) = ( -0.2320992 0.3292048 0.4027975), wk = 0.0033557 k( 93) = ( -0.2240958 0.3178529 0.3889079), wk = 0.0033557 k( 94) = ( -0.2160923 0.3065010 0.3750183), wk = 0.0033557 k( 95) = ( -0.2080889 0.2951491 0.3611288), wk = 0.0033557 k( 96) = ( -0.2000855 0.2837972 0.3472392), wk = 0.0033557 k( 97) = ( -0.1920821 0.2724453 0.3333496), wk = 0.0033557 k( 98) = ( -0.1840787 0.2610934 0.3194601), wk = 0.0033557 k( 99) = ( -0.1760752 0.2497415 0.3055705), wk = 0.0033557 k( 100) = ( -0.1680718 0.2383897 0.2916809), wk = 0.0033557 k( 101) = ( -0.1600684 0.2270378 0.2777914), wk = 0.0033557 k( 102) = ( -0.1520650 0.2156859 0.2639018), wk = 0.0033557 k( 103) = ( -0.1440616 0.2043340 0.2500122), wk = 0.0033557 k( 104) = ( -0.1360581 0.1929821 0.2361227), wk = 0.0033557 k( 105) = ( -0.1280547 0.1816302 0.2222331), wk = 0.0033557 k( 106) = ( -0.1200513 0.1702783 0.2083435), wk = 0.0033557 k( 107) = ( -0.1120479 0.1589264 0.1944539), wk = 0.0033557 k( 108) = ( -0.1040445 0.1475745 0.1805644), wk = 0.0033557 k( 109) = ( -0.0960410 0.1362227 0.1666748), wk = 0.0033557 k( 110) = ( -0.0880376 0.1248708 0.1527852), wk = 0.0033557 k( 111) = ( -0.0800342 0.1135189 0.1388957), wk = 0.0033557 k( 112) = ( -0.0720308 0.1021670 0.1250061), wk = 0.0033557 k( 113) = ( -0.0640274 0.0908151 0.1111165), wk = 0.0033557 k( 114) = ( -0.0560239 0.0794632 0.0972270), wk = 0.0033557 k( 115) = ( -0.0480205 0.0681113 0.0833374), wk = 0.0033557 k( 116) = ( -0.0400171 0.0567594 0.0694478), wk = 0.0033557 k( 117) = ( -0.0320137 0.0454076 0.0555583), wk = 0.0033557 k( 118) = ( -0.0240103 0.0340557 0.0416687), wk = 0.0033557 k( 119) = ( -0.0160068 0.0227038 0.0277791), wk = 0.0033557 k( 120) = ( -0.0080034 0.0113519 0.0138896), wk = 0.0033557 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033557 k( 122) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033557 k( 123) = ( 0.0161290 0.0113714 0.0000000), wk = 0.0033557 k( 124) = ( 0.0322581 0.0227429 0.0000000), wk = 0.0033557 k( 125) = ( 0.0483871 0.0341144 0.0000000), wk = 0.0033557 k( 126) = ( 0.0645161 0.0454858 0.0000000), wk = 0.0033557 k( 127) = ( 0.0806452 0.0568572 0.0000000), wk = 0.0033557 k( 128) = ( 0.0967742 0.0682287 0.0000000), wk = 0.0033557 k( 129) = ( 0.1129032 0.0796001 0.0000000), wk = 0.0033557 k( 130) = ( 0.1290323 0.0909716 0.0000000), wk = 0.0033557 k( 131) = ( 0.1451613 0.1023430 0.0000000), wk = 0.0033557 k( 132) = ( 0.1612903 0.1137145 0.0000000), wk = 0.0033557 k( 133) = ( 0.1774194 0.1250859 0.0000000), wk = 0.0033557 k( 134) = ( 0.1935484 0.1364574 0.0000000), wk = 0.0033557 k( 135) = ( 0.2096774 0.1478288 0.0000000), wk = 0.0033557 k( 136) = ( 0.2258064 0.1592003 0.0000000), wk = 0.0033557 k( 137) = ( 0.2419355 0.1705717 0.0000000), wk = 0.0033557 k( 138) = ( 0.2580645 0.1819432 0.0000000), wk = 0.0033557 k( 139) = ( 0.2741936 0.1933146 0.0000000), wk = 0.0033557 k( 140) = ( 0.2903226 0.2046861 0.0000000), wk = 0.0033557 k( 141) = ( 0.3064516 0.2160575 0.0000000), wk = 0.0033557 k( 142) = ( 0.3225807 0.2274290 0.0000000), wk = 0.0033557 k( 143) = ( 0.3387097 0.2388004 0.0000000), wk = 0.0033557 k( 144) = ( 0.3548387 0.2501719 0.0000000), wk = 0.0033557 k( 145) = ( 0.3709677 0.2615433 0.0000000), wk = 0.0033557 k( 146) = ( 0.3870968 0.2729148 0.0000000), wk = 0.0033557 k( 147) = ( 0.4032258 0.2842862 0.0000000), wk = 0.0033557 k( 148) = ( 0.4193548 0.2956577 0.0000000), wk = 0.0033557 k( 149) = ( 0.4354839 0.3070291 0.0000000), wk = 0.0033557 k( 150) = ( 0.4516129 0.3184006 0.0000000), wk = 0.0033557 k( 151) = ( 0.4677419 0.3297720 0.0000000), wk = 0.0033557 k( 152) = ( 0.4838710 0.3411435 0.0000000), wk = 0.0033557 k( 153) = ( 0.5000000 0.3525149 0.0000000), wk = 0.0033557 k( 154) = ( 0.5000000 0.3525149 0.0000000), wk = 0.0033557 k( 155) = ( 0.4918319 0.3641004 0.0141754), wk = 0.0033557 k( 156) = ( 0.4836638 0.3756859 0.0283508), wk = 0.0033557 k( 157) = ( 0.4754957 0.3872714 0.0425262), wk = 0.0033557 k( 158) = ( 0.4673275 0.3988569 0.0567015), wk = 0.0033557 k( 159) = ( 0.4591594 0.4104424 0.0708769), wk = 0.0033557 k( 160) = ( 0.4509913 0.4220278 0.0850523), wk = 0.0033557 k( 161) = ( 0.4428232 0.4336133 0.0992277), wk = 0.0033557 k( 162) = ( 0.4346551 0.4451988 0.1134031), wk = 0.0033557 k( 163) = ( 0.4264870 0.4567843 0.1275785), wk = 0.0033557 k( 164) = ( 0.4183189 0.4683698 0.1417539), wk = 0.0033557 k( 165) = ( 0.4101508 0.4799553 0.1559292), wk = 0.0033557 k( 166) = ( 0.4019826 0.4915408 0.1701046), wk = 0.0033557 k( 167) = ( 0.3938145 0.5031263 0.1842800), wk = 0.0033557 k( 168) = ( 0.3856464 0.5147117 0.1984554), wk = 0.0033557 k( 169) = ( 0.3774783 0.5262972 0.2126308), wk = 0.0033557 k( 170) = ( 0.3693102 0.5378827 0.2268062), wk = 0.0033557 k( 171) = ( 0.3611421 0.5494682 0.2409816), wk = 0.0033557 k( 172) = ( 0.3529740 0.5610537 0.2551569), wk = 0.0033557 k( 173) = ( 0.3448058 0.5726392 0.2693323), wk = 0.0033557 k( 174) = ( 0.3366377 0.5842246 0.2835077), wk = 0.0033557 k( 175) = ( 0.3284696 0.5958101 0.2976831), wk = 0.0033557 k( 176) = ( 0.3203015 0.6073956 0.3118585), wk = 0.0033557 k( 177) = ( 0.3121334 0.6189811 0.3260339), wk = 0.0033557 k( 178) = ( 0.3121334 0.6189811 0.3260339), wk = 0.0033557 k( 179) = ( 0.2937726 0.6137971 0.3323768), wk = 0.0033557 k( 180) = ( 0.2754118 0.6086130 0.3387197), wk = 0.0033557 k( 181) = ( 0.2570510 0.6034290 0.3450626), wk = 0.0033557 k( 182) = ( 0.2386902 0.5982449 0.3514055), wk = 0.0033557 k( 183) = ( 0.2203295 0.5930609 0.3577485), wk = 0.0033557 k( 184) = ( 0.2019687 0.5878769 0.3640914), wk = 0.0033557 k( 185) = ( 0.1836079 0.5826928 0.3704343), wk = 0.0033557 k( 186) = ( 0.1652471 0.5775088 0.3767772), wk = 0.0033557 k( 187) = ( 0.1468863 0.5723247 0.3831202), wk = 0.0033557 k( 188) = ( 0.1285255 0.5671407 0.3894631), wk = 0.0033557 k( 189) = ( 0.1101647 0.5619566 0.3958060), wk = 0.0033557 k( 190) = ( 0.0918039 0.5567726 0.4021489), wk = 0.0033557 k( 191) = ( 0.0734431 0.5515885 0.4084918), wk = 0.0033557 k( 192) = ( 0.0550824 0.5464045 0.4148348), wk = 0.0033557 k( 193) = ( 0.0367216 0.5412205 0.4211777), wk = 0.0033557 k( 194) = ( 0.0183608 0.5360364 0.4275206), wk = 0.0033557 k( 195) = ( 0.0000000 0.5308524 0.4338635), wk = 0.0033557 k( 196) = ( 0.0000000 0.5308524 0.4338635), wk = 0.0033557 k( 197) = ( 0.0080645 0.5194138 0.4478591), wk = 0.0033557 k( 198) = ( 0.0161290 0.5079753 0.4618547), wk = 0.0033557 k( 199) = ( 0.0241936 0.4965367 0.4758503), wk = 0.0033557 k( 200) = ( 0.0322581 0.4850982 0.4898459), wk = 0.0033557 k( 201) = ( 0.0403226 0.4736596 0.5038415), wk = 0.0033557 k( 202) = ( 0.0483871 0.4622211 0.5178371), wk = 0.0033557 k( 203) = ( 0.0564516 0.4507826 0.5318327), wk = 0.0033557 k( 204) = ( 0.0645161 0.4393440 0.5458283), wk = 0.0033557 k( 205) = ( 0.0725806 0.4279055 0.5598239), wk = 0.0033557 k( 206) = ( 0.0806452 0.4164669 0.5738195), wk = 0.0033557 k( 207) = ( 0.0887097 0.4050284 0.5878151), wk = 0.0033557 k( 208) = ( 0.0967742 0.3935898 0.6018107), wk = 0.0033557 k( 209) = ( 0.1048387 0.3821513 0.6158063), wk = 0.0033557 k( 210) = ( 0.1129032 0.3707127 0.6298019), wk = 0.0033557 k( 211) = ( 0.1209677 0.3592742 0.6437975), wk = 0.0033557 k( 212) = ( 0.1290323 0.3478356 0.6577931), wk = 0.0033557 k( 213) = ( 0.1370968 0.3363971 0.6717887), wk = 0.0033557 k( 214) = ( 0.1451613 0.3249586 0.6857843), wk = 0.0033557 k( 215) = ( 0.1532258 0.3135200 0.6997799), wk = 0.0033557 k( 216) = ( 0.1612903 0.3020815 0.7137755), wk = 0.0033557 k( 217) = ( 0.1693548 0.2906429 0.7277711), wk = 0.0033557 k( 218) = ( 0.1774194 0.2792044 0.7417666), wk = 0.0033557 k( 219) = ( 0.1854839 0.2677658 0.7557622), wk = 0.0033557 k( 220) = ( 0.1935484 0.2563273 0.7697578), wk = 0.0033557 k( 221) = ( 0.2016129 0.2448887 0.7837534), wk = 0.0033557 k( 222) = ( 0.2096774 0.2334502 0.7977490), wk = 0.0033557 k( 223) = ( 0.2177419 0.2220116 0.8117446), wk = 0.0033557 k( 224) = ( 0.2258064 0.2105731 0.8257402), wk = 0.0033557 k( 225) = ( 0.2338710 0.1991346 0.8397358), wk = 0.0033557 k( 226) = ( 0.2419355 0.1876960 0.8537314), wk = 0.0033557 k( 227) = ( 0.2500000 0.1762575 0.8677270), wk = 0.0033557 k( 228) = ( 0.2500000 0.1762575 0.8677270), wk = 0.0033557 k( 229) = ( 0.2631579 0.1855342 0.8563765), wk = 0.0033557 k( 230) = ( 0.2763158 0.1948109 0.8450261), wk = 0.0033557 k( 231) = ( 0.2894737 0.2040876 0.8336756), wk = 0.0033557 k( 232) = ( 0.3026316 0.2133643 0.8223251), wk = 0.0033557 k( 233) = ( 0.3157895 0.2226410 0.8109746), wk = 0.0033557 k( 234) = ( 0.3289474 0.2319177 0.7996241), wk = 0.0033557 k( 235) = ( 0.3421053 0.2411944 0.7882736), wk = 0.0033557 k( 236) = ( 0.3552632 0.2504711 0.7769231), wk = 0.0033557 k( 237) = ( 0.3684211 0.2597478 0.7655726), wk = 0.0033557 k( 238) = ( 0.3815789 0.2690246 0.7542221), wk = 0.0033557 k( 239) = ( 0.3947368 0.2783013 0.7428716), wk = 0.0033557 k( 240) = ( 0.4078947 0.2875780 0.7315212), wk = 0.0033557 k( 241) = ( 0.4210526 0.2968547 0.7201707), wk = 0.0033557 k( 242) = ( 0.4342105 0.3061314 0.7088202), wk = 0.0033557 k( 243) = ( 0.4473684 0.3154081 0.6974697), wk = 0.0033557 k( 244) = ( 0.4605263 0.3246848 0.6861192), wk = 0.0033557 k( 245) = ( 0.4736842 0.3339615 0.6747687), wk = 0.0033557 k( 246) = ( 0.4868421 0.3432382 0.6634182), wk = 0.0033557 k( 247) = ( 0.5000000 0.3525149 0.6520677), wk = 0.0033557 k( 248) = ( 0.5000000 0.3525149 0.6520677), wk = 0.0033557 k( 249) = ( 0.5000000 0.3525149 0.6323081), wk = 0.0033557 k( 250) = ( 0.5000000 0.3525149 0.6125485), wk = 0.0033557 k( 251) = ( 0.5000000 0.3525149 0.5927889), wk = 0.0033557 k( 252) = ( 0.5000000 0.3525149 0.5730292), wk = 0.0033557 k( 253) = ( 0.5000000 0.3525149 0.5532696), wk = 0.0033557 k( 254) = ( 0.5000000 0.3525149 0.5335100), wk = 0.0033557 k( 255) = ( 0.5000000 0.3525149 0.5137503), wk = 0.0033557 k( 256) = ( 0.5000000 0.3525149 0.4939907), wk = 0.0033557 k( 257) = ( 0.5000000 0.3525149 0.4742311), wk = 0.0033557 k( 258) = ( 0.5000000 0.3525149 0.4544715), wk = 0.0033557 k( 259) = ( 0.5000000 0.3525149 0.4347118), wk = 0.0033557 k( 260) = ( 0.5000000 0.3525149 0.4149522), wk = 0.0033557 k( 261) = ( 0.5000000 0.3525149 0.3951926), wk = 0.0033557 k( 262) = ( 0.5000000 0.3525149 0.3754329), wk = 0.0033557 k( 263) = ( 0.5000000 0.3525149 0.3556733), wk = 0.0033557 k( 264) = ( 0.5000000 0.3525149 0.3359137), wk = 0.0033557 k( 265) = ( 0.5000000 0.3525149 0.3161541), wk = 0.0033557 k( 266) = ( 0.5000000 0.3525149 0.2963944), wk = 0.0033557 k( 267) = ( 0.5000000 0.3525149 0.2766348), wk = 0.0033557 k( 268) = ( 0.5000000 0.3525149 0.2568752), wk = 0.0033557 k( 269) = ( 0.5000000 0.3525149 0.2371155), wk = 0.0033557 k( 270) = ( 0.5000000 0.3525149 0.2173559), wk = 0.0033557 k( 271) = ( 0.5000000 0.3525149 0.1975963), wk = 0.0033557 k( 272) = ( 0.5000000 0.3525149 0.1778367), wk = 0.0033557 k( 273) = ( 0.5000000 0.3525149 0.1580770), wk = 0.0033557 k( 274) = ( 0.5000000 0.3525149 0.1383174), wk = 0.0033557 k( 275) = ( 0.5000000 0.3525149 0.1185578), wk = 0.0033557 k( 276) = ( 0.5000000 0.3525149 0.0987981), wk = 0.0033557 k( 277) = ( 0.5000000 0.3525149 0.0790385), wk = 0.0033557 k( 278) = ( 0.5000000 0.3525149 0.0592789), wk = 0.0033557 k( 279) = ( 0.5000000 0.3525149 0.0395193), wk = 0.0033557 k( 280) = ( 0.5000000 0.3525149 0.0197596), wk = 0.0033557 k( 281) = ( 0.5000000 0.3525149 0.0000000), wk = 0.0033557 k( 282) = ( 0.0000000 0.0000000 0.8677270), wk = 0.0033557 k( 283) = ( 0.0156250 0.0110161 0.8677270), wk = 0.0033557 k( 284) = ( 0.0312500 0.0220322 0.8677270), wk = 0.0033557 k( 285) = ( 0.0468750 0.0330483 0.8677270), wk = 0.0033557 k( 286) = ( 0.0625000 0.0440644 0.8677270), wk = 0.0033557 k( 287) = ( 0.0781250 0.0550805 0.8677270), wk = 0.0033557 k( 288) = ( 0.0937500 0.0660966 0.8677270), wk = 0.0033557 k( 289) = ( 0.1093750 0.0771126 0.8677270), wk = 0.0033557 k( 290) = ( 0.1250000 0.0881287 0.8677270), wk = 0.0033557 k( 291) = ( 0.1406250 0.0991448 0.8677270), wk = 0.0033557 k( 292) = ( 0.1562500 0.1101609 0.8677270), wk = 0.0033557 k( 293) = ( 0.1718750 0.1211770 0.8677270), wk = 0.0033557 k( 294) = ( 0.1875000 0.1321931 0.8677270), wk = 0.0033557 k( 295) = ( 0.2031250 0.1432092 0.8677270), wk = 0.0033557 k( 296) = ( 0.2187500 0.1542253 0.8677270), wk = 0.0033557 k( 297) = ( 0.2343750 0.1652414 0.8677270), wk = 0.0033557 k( 298) = ( 0.2500000 0.1762575 0.8677270), wk = 0.0033557 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033557 k( 2) = ( 0.0000000 0.0000000 0.0113636), wk = 0.0033557 k( 3) = ( 0.0000000 0.0000000 0.0227273), wk = 0.0033557 k( 4) = ( 0.0000000 0.0000000 0.0340909), wk = 0.0033557 k( 5) = ( 0.0000000 0.0000000 0.0454546), wk = 0.0033557 k( 6) = ( 0.0000000 0.0000000 0.0568182), wk = 0.0033557 k( 7) = ( 0.0000000 0.0000000 0.0681818), wk = 0.0033557 k( 8) = ( 0.0000000 0.0000000 0.0795455), wk = 0.0033557 k( 9) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0033557 k( 10) = ( 0.0000000 0.0000000 0.1022727), wk = 0.0033557 k( 11) = ( 0.0000000 0.0000000 0.1136364), wk = 0.0033557 k( 12) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0033557 k( 13) = ( 0.0000000 0.0000000 0.1363636), wk = 0.0033557 k( 14) = ( 0.0000000 0.0000000 0.1477273), wk = 0.0033557 k( 15) = ( 0.0000000 0.0000000 0.1590909), wk = 0.0033557 k( 16) = ( 0.0000000 0.0000000 0.1704546), wk = 0.0033557 k( 17) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0033557 k( 18) = ( 0.0000000 0.0000000 0.1931818), wk = 0.0033557 k( 19) = ( 0.0000000 0.0000000 0.2045455), wk = 0.0033557 k( 20) = ( 0.0000000 0.0000000 0.2159091), wk = 0.0033557 k( 21) = ( 0.0000000 0.0000000 0.2272727), wk = 0.0033557 k( 22) = ( 0.0000000 0.0000000 0.2386364), wk = 0.0033557 k( 23) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0033557 k( 24) = ( 0.0000000 0.0000000 0.2613636), wk = 0.0033557 k( 25) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0033557 k( 26) = ( 0.0000000 0.0000000 0.2840909), wk = 0.0033557 k( 27) = ( 0.0000000 0.0000000 0.2954546), wk = 0.0033557 k( 28) = ( 0.0000000 0.0000000 0.3068182), wk = 0.0033557 k( 29) = ( 0.0000000 0.0000000 0.3181818), wk = 0.0033557 k( 30) = ( 0.0000000 0.0000000 0.3295455), wk = 0.0033557 k( 31) = ( 0.0000000 0.0000000 0.3409091), wk = 0.0033557 k( 32) = ( 0.0000000 0.0000000 0.3522727), wk = 0.0033557 k( 33) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0033557 k( 34) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0033557 k( 35) = ( 0.0000000 0.0000000 0.3863636), wk = 0.0033557 k( 36) = ( 0.0000000 0.0000000 0.3977273), wk = 0.0033557 k( 37) = ( 0.0000000 0.0000000 0.4090909), wk = 0.0033557 k( 38) = ( 0.0000000 0.0000000 0.4204546), wk = 0.0033557 k( 39) = ( 0.0000000 0.0000000 0.4318182), wk = 0.0033557 k( 40) = ( 0.0000000 0.0000000 0.4431818), wk = 0.0033557 k( 41) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0033557 k( 42) = ( 0.0000000 0.0000000 0.4659091), wk = 0.0033557 k( 43) = ( 0.0000000 0.0000000 0.4772727), wk = 0.0033557 k( 44) = ( 0.0000000 0.0000000 0.4886364), wk = 0.0033557 k( 45) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033557 k( 46) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033557 k( 47) = ( -0.0112970 0.0112970 0.5000000), wk = 0.0033557 k( 48) = ( -0.0225940 0.0225940 0.5000000), wk = 0.0033557 k( 49) = ( -0.0338909 0.0338909 0.5000000), wk = 0.0033557 k( 50) = ( -0.0451879 0.0451879 0.5000000), wk = 0.0033557 k( 51) = ( -0.0564849 0.0564849 0.5000000), wk = 0.0033557 k( 52) = ( -0.0677819 0.0677819 0.5000000), wk = 0.0033557 k( 53) = ( -0.0790789 0.0790789 0.5000000), wk = 0.0033557 k( 54) = ( -0.0903758 0.0903758 0.5000000), wk = 0.0033557 k( 55) = ( -0.1016728 0.1016728 0.5000000), wk = 0.0033557 k( 56) = ( -0.1129698 0.1129698 0.5000000), wk = 0.0033557 k( 57) = ( -0.1242668 0.1242668 0.5000000), wk = 0.0033557 k( 58) = ( -0.1242668 0.1242668 0.5000000), wk = 0.0033557 k( 59) = ( -0.1324349 0.1324349 0.4918319), wk = 0.0033557 k( 60) = ( -0.1406030 0.1406030 0.4836638), wk = 0.0033557 k( 61) = ( -0.1487711 0.1487711 0.4754957), wk = 0.0033557 k( 62) = ( -0.1569392 0.1569392 0.4673276), wk = 0.0033557 k( 63) = ( -0.1651074 0.1651074 0.4591594), wk = 0.0033557 k( 64) = ( -0.1732755 0.1732755 0.4509913), wk = 0.0033557 k( 65) = ( -0.1814436 0.1814436 0.4428232), wk = 0.0033557 k( 66) = ( -0.1896117 0.1896117 0.4346551), wk = 0.0033557 k( 67) = ( -0.1977798 0.1977798 0.4264870), wk = 0.0033557 k( 68) = ( -0.2059479 0.2059479 0.4183189), wk = 0.0033557 k( 69) = ( -0.2141160 0.2141160 0.4101508), wk = 0.0033557 k( 70) = ( -0.2222841 0.2222841 0.4019826), wk = 0.0033557 k( 71) = ( -0.2304522 0.2304523 0.3938145), wk = 0.0033557 k( 72) = ( -0.2386204 0.2386204 0.3856464), wk = 0.0033557 k( 73) = ( -0.2467885 0.2467885 0.3774783), wk = 0.0033557 k( 74) = ( -0.2549566 0.2549566 0.3693102), wk = 0.0033557 k( 75) = ( -0.2631247 0.2631247 0.3611421), wk = 0.0033557 k( 76) = ( -0.2712928 0.2712928 0.3529740), wk = 0.0033557 k( 77) = ( -0.2794609 0.2794609 0.3448058), wk = 0.0033557 k( 78) = ( -0.2876290 0.2876291 0.3366377), wk = 0.0033557 k( 79) = ( -0.2957972 0.2957972 0.3284696), wk = 0.0033557 k( 80) = ( -0.3039653 0.3039653 0.3203015), wk = 0.0033557 k( 81) = ( -0.3121334 0.3121334 0.3121334), wk = 0.0033557 k( 82) = ( -0.3121334 0.3121334 0.3121334), wk = 0.0033557 k( 83) = ( -0.3041300 0.3041300 0.3041300), wk = 0.0033557 k( 84) = ( -0.2961265 0.2961265 0.2961266), wk = 0.0033557 k( 85) = ( -0.2881231 0.2881231 0.2881231), wk = 0.0033557 k( 86) = ( -0.2801197 0.2801197 0.2801197), wk = 0.0033557 k( 87) = ( -0.2721163 0.2721163 0.2721163), wk = 0.0033557 k( 88) = ( -0.2641129 0.2641129 0.2641129), wk = 0.0033557 k( 89) = ( -0.2561095 0.2561095 0.2561095), wk = 0.0033557 k( 90) = ( -0.2481060 0.2481060 0.2481060), wk = 0.0033557 k( 91) = ( -0.2401026 0.2401026 0.2401026), wk = 0.0033557 k( 92) = ( -0.2320992 0.2320992 0.2320992), wk = 0.0033557 k( 93) = ( -0.2240958 0.2240958 0.2240958), wk = 0.0033557 k( 94) = ( -0.2160923 0.2160924 0.2160923), wk = 0.0033557 k( 95) = ( -0.2080889 0.2080889 0.2080889), wk = 0.0033557 k( 96) = ( -0.2000855 0.2000855 0.2000855), wk = 0.0033557 k( 97) = ( -0.1920821 0.1920821 0.1920821), wk = 0.0033557 k( 98) = ( -0.1840787 0.1840787 0.1840787), wk = 0.0033557 k( 99) = ( -0.1760752 0.1760753 0.1760752), wk = 0.0033557 k( 100) = ( -0.1680718 0.1680718 0.1680718), wk = 0.0033557 k( 101) = ( -0.1600684 0.1600684 0.1600684), wk = 0.0033557 k( 102) = ( -0.1520650 0.1520650 0.1520650), wk = 0.0033557 k( 103) = ( -0.1440616 0.1440616 0.1440616), wk = 0.0033557 k( 104) = ( -0.1360581 0.1360581 0.1360581), wk = 0.0033557 k( 105) = ( -0.1280547 0.1280547 0.1280547), wk = 0.0033557 k( 106) = ( -0.1200513 0.1200513 0.1200513), wk = 0.0033557 k( 107) = ( -0.1120479 0.1120479 0.1120479), wk = 0.0033557 k( 108) = ( -0.1040445 0.1040445 0.1040445), wk = 0.0033557 k( 109) = ( -0.0960410 0.0960410 0.0960410), wk = 0.0033557 k( 110) = ( -0.0880376 0.0880376 0.0880376), wk = 0.0033557 k( 111) = ( -0.0800342 0.0800342 0.0800342), wk = 0.0033557 k( 112) = ( -0.0720308 0.0720308 0.0720308), wk = 0.0033557 k( 113) = ( -0.0640274 0.0640274 0.0640274), wk = 0.0033557 k( 114) = ( -0.0560239 0.0560239 0.0560239), wk = 0.0033557 k( 115) = ( -0.0480205 0.0480205 0.0480205), wk = 0.0033557 k( 116) = ( -0.0400171 0.0400171 0.0400171), wk = 0.0033557 k( 117) = ( -0.0320137 0.0320137 0.0320137), wk = 0.0033557 k( 118) = ( -0.0240103 0.0240103 0.0240103), wk = 0.0033557 k( 119) = ( -0.0160068 0.0160068 0.0160068), wk = 0.0033557 k( 120) = ( -0.0080034 0.0080034 0.0080034), wk = 0.0033557 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033557 k( 122) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033557 k( 123) = ( 0.0161290 0.0161290 -0.0161290), wk = 0.0033557 k( 124) = ( 0.0322581 0.0322581 -0.0322581), wk = 0.0033557 k( 125) = ( 0.0483871 0.0483871 -0.0483871), wk = 0.0033557 k( 126) = ( 0.0645161 0.0645161 -0.0645161), wk = 0.0033557 k( 127) = ( 0.0806452 0.0806452 -0.0806452), wk = 0.0033557 k( 128) = ( 0.0967742 0.0967742 -0.0967742), wk = 0.0033557 k( 129) = ( 0.1129032 0.1129032 -0.1129032), wk = 0.0033557 k( 130) = ( 0.1290323 0.1290323 -0.1290323), wk = 0.0033557 k( 131) = ( 0.1451613 0.1451613 -0.1451613), wk = 0.0033557 k( 132) = ( 0.1612903 0.1612903 -0.1612903), wk = 0.0033557 k( 133) = ( 0.1774194 0.1774194 -0.1774194), wk = 0.0033557 k( 134) = ( 0.1935484 0.1935484 -0.1935484), wk = 0.0033557 k( 135) = ( 0.2096774 0.2096774 -0.2096774), wk = 0.0033557 k( 136) = ( 0.2258064 0.2258064 -0.2258065), wk = 0.0033557 k( 137) = ( 0.2419355 0.2419355 -0.2419355), wk = 0.0033557 k( 138) = ( 0.2580645 0.2580645 -0.2580645), wk = 0.0033557 k( 139) = ( 0.2741936 0.2741936 -0.2741936), wk = 0.0033557 k( 140) = ( 0.2903226 0.2903226 -0.2903226), wk = 0.0033557 k( 141) = ( 0.3064516 0.3064516 -0.3064516), wk = 0.0033557 k( 142) = ( 0.3225807 0.3225807 -0.3225807), wk = 0.0033557 k( 143) = ( 0.3387097 0.3387097 -0.3387097), wk = 0.0033557 k( 144) = ( 0.3548387 0.3548387 -0.3548387), wk = 0.0033557 k( 145) = ( 0.3709677 0.3709677 -0.3709677), wk = 0.0033557 k( 146) = ( 0.3870968 0.3870968 -0.3870968), wk = 0.0033557 k( 147) = ( 0.4032258 0.4032258 -0.4032258), wk = 0.0033557 k( 148) = ( 0.4193548 0.4193548 -0.4193548), wk = 0.0033557 k( 149) = ( 0.4354839 0.4354839 -0.4354839), wk = 0.0033557 k( 150) = ( 0.4516129 0.4516129 -0.4516129), wk = 0.0033557 k( 151) = ( 0.4677419 0.4677419 -0.4677419), wk = 0.0033557 k( 152) = ( 0.4838710 0.4838710 -0.4838710), wk = 0.0033557 k( 153) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0033557 k( 154) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0033557 k( 155) = ( 0.4918319 0.5081681 -0.4918319), wk = 0.0033557 k( 156) = ( 0.4836638 0.5163362 -0.4836638), wk = 0.0033557 k( 157) = ( 0.4754957 0.5245043 -0.4754957), wk = 0.0033557 k( 158) = ( 0.4673275 0.5326725 -0.4673276), wk = 0.0033557 k( 159) = ( 0.4591594 0.5408406 -0.4591594), wk = 0.0033557 k( 160) = ( 0.4509913 0.5490087 -0.4509913), wk = 0.0033557 k( 161) = ( 0.4428232 0.5571768 -0.4428232), wk = 0.0033557 k( 162) = ( 0.4346551 0.5653449 -0.4346551), wk = 0.0033557 k( 163) = ( 0.4264870 0.5735130 -0.4264870), wk = 0.0033557 k( 164) = ( 0.4183189 0.5816811 -0.4183189), wk = 0.0033557 k( 165) = ( 0.4101508 0.5898492 -0.4101508), wk = 0.0033557 k( 166) = ( 0.4019826 0.5980174 -0.4019826), wk = 0.0033557 k( 167) = ( 0.3938145 0.6061855 -0.3938145), wk = 0.0033557 k( 168) = ( 0.3856464 0.6143536 -0.3856464), wk = 0.0033557 k( 169) = ( 0.3774783 0.6225217 -0.3774783), wk = 0.0033557 k( 170) = ( 0.3693102 0.6306898 -0.3693102), wk = 0.0033557 k( 171) = ( 0.3611421 0.6388579 -0.3611421), wk = 0.0033557 k( 172) = ( 0.3529740 0.6470260 -0.3529740), wk = 0.0033557 k( 173) = ( 0.3448058 0.6551942 -0.3448058), wk = 0.0033557 k( 174) = ( 0.3366377 0.6633623 -0.3366377), wk = 0.0033557 k( 175) = ( 0.3284696 0.6715304 -0.3284696), wk = 0.0033557 k( 176) = ( 0.3203015 0.6796985 -0.3203015), wk = 0.0033557 k( 177) = ( 0.3121334 0.6878666 -0.3121334), wk = 0.0033557 k( 178) = ( 0.3121334 0.6878666 -0.3121334), wk = 0.0033557 k( 179) = ( 0.2937726 0.6768156 -0.2937726), wk = 0.0033557 k( 180) = ( 0.2754118 0.6657647 -0.2754118), wk = 0.0033557 k( 181) = ( 0.2570510 0.6547137 -0.2570510), wk = 0.0033557 k( 182) = ( 0.2386902 0.6436627 -0.2386902), wk = 0.0033557 k( 183) = ( 0.2203295 0.6326117 -0.2203294), wk = 0.0033557 k( 184) = ( 0.2019687 0.6215608 -0.2019687), wk = 0.0033557 k( 185) = ( 0.1836079 0.6105098 -0.1836079), wk = 0.0033557 k( 186) = ( 0.1652471 0.5994588 -0.1652471), wk = 0.0033557 k( 187) = ( 0.1468863 0.5884078 -0.1468863), wk = 0.0033557 k( 188) = ( 0.1285255 0.5773568 -0.1285255), wk = 0.0033557 k( 189) = ( 0.1101647 0.5663059 -0.1101647), wk = 0.0033557 k( 190) = ( 0.0918039 0.5552549 -0.0918039), wk = 0.0033557 k( 191) = ( 0.0734431 0.5442039 -0.0734432), wk = 0.0033557 k( 192) = ( 0.0550824 0.5331529 -0.0550824), wk = 0.0033557 k( 193) = ( 0.0367216 0.5221020 -0.0367216), wk = 0.0033557 k( 194) = ( 0.0183608 0.5110510 -0.0183608), wk = 0.0033557 k( 195) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033557 k( 196) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033557 k( 197) = ( 0.0080645 0.4919355 0.0080645), wk = 0.0033557 k( 198) = ( 0.0161290 0.4838710 0.0161290), wk = 0.0033557 k( 199) = ( 0.0241936 0.4758065 0.0241935), wk = 0.0033557 k( 200) = ( 0.0322581 0.4677419 0.0322581), wk = 0.0033557 k( 201) = ( 0.0403226 0.4596774 0.0403226), wk = 0.0033557 k( 202) = ( 0.0483871 0.4516129 0.0483871), wk = 0.0033557 k( 203) = ( 0.0564516 0.4435484 0.0564516), wk = 0.0033557 k( 204) = ( 0.0645161 0.4354839 0.0645161), wk = 0.0033557 k( 205) = ( 0.0725806 0.4274194 0.0725806), wk = 0.0033557 k( 206) = ( 0.0806452 0.4193548 0.0806452), wk = 0.0033557 k( 207) = ( 0.0887097 0.4112903 0.0887097), wk = 0.0033557 k( 208) = ( 0.0967742 0.4032258 0.0967742), wk = 0.0033557 k( 209) = ( 0.1048387 0.3951613 0.1048387), wk = 0.0033557 k( 210) = ( 0.1129032 0.3870968 0.1129032), wk = 0.0033557 k( 211) = ( 0.1209677 0.3790323 0.1209677), wk = 0.0033557 k( 212) = ( 0.1290323 0.3709677 0.1290323), wk = 0.0033557 k( 213) = ( 0.1370968 0.3629032 0.1370968), wk = 0.0033557 k( 214) = ( 0.1451613 0.3548387 0.1451613), wk = 0.0033557 k( 215) = ( 0.1532258 0.3467742 0.1532258), wk = 0.0033557 k( 216) = ( 0.1612903 0.3387097 0.1612903), wk = 0.0033557 k( 217) = ( 0.1693548 0.3306452 0.1693548), wk = 0.0033557 k( 218) = ( 0.1774194 0.3225807 0.1774193), wk = 0.0033557 k( 219) = ( 0.1854839 0.3145161 0.1854839), wk = 0.0033557 k( 220) = ( 0.1935484 0.3064516 0.1935484), wk = 0.0033557 k( 221) = ( 0.2016129 0.2983871 0.2016129), wk = 0.0033557 k( 222) = ( 0.2096774 0.2903226 0.2096774), wk = 0.0033557 k( 223) = ( 0.2177419 0.2822581 0.2177419), wk = 0.0033557 k( 224) = ( 0.2258064 0.2741936 0.2258065), wk = 0.0033557 k( 225) = ( 0.2338710 0.2661290 0.2338710), wk = 0.0033557 k( 226) = ( 0.2419355 0.2580645 0.2419355), wk = 0.0033557 k( 227) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0033557 k( 228) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0033557 k( 229) = ( 0.2631579 0.2631579 0.2303017), wk = 0.0033557 k( 230) = ( 0.2763158 0.2763158 0.2106035), wk = 0.0033557 k( 231) = ( 0.2894737 0.2894737 0.1909052), wk = 0.0033557 k( 232) = ( 0.3026316 0.3026316 0.1712070), wk = 0.0033557 k( 233) = ( 0.3157895 0.3157895 0.1515087), wk = 0.0033557 k( 234) = ( 0.3289474 0.3289474 0.1318105), wk = 0.0033557 k( 235) = ( 0.3421053 0.3421053 0.1121122), wk = 0.0033557 k( 236) = ( 0.3552632 0.3552632 0.0924140), wk = 0.0033557 k( 237) = ( 0.3684211 0.3684211 0.0727157), wk = 0.0033557 k( 238) = ( 0.3815789 0.3815790 0.0530175), wk = 0.0033557 k( 239) = ( 0.3947368 0.3947368 0.0333192), wk = 0.0033557 k( 240) = ( 0.4078947 0.4078947 0.0136210), wk = 0.0033557 k( 241) = ( 0.4210526 0.4210526 -0.0060773), wk = 0.0033557 k( 242) = ( 0.4342105 0.4342105 -0.0257755), wk = 0.0033557 k( 243) = ( 0.4473684 0.4473684 -0.0454738), wk = 0.0033557 k( 244) = ( 0.4605263 0.4605263 -0.0651720), wk = 0.0033557 k( 245) = ( 0.4736842 0.4736842 -0.0848703), wk = 0.0033557 k( 246) = ( 0.4868421 0.4868421 -0.1045685), wk = 0.0033557 k( 247) = ( 0.5000000 0.5000000 -0.1242668), wk = 0.0033557 k( 248) = ( 0.5000000 0.5000000 -0.1242668), wk = 0.0033557 k( 249) = ( 0.5000000 0.5000000 -0.1356526), wk = 0.0033557 k( 250) = ( 0.5000000 0.5000000 -0.1470385), wk = 0.0033557 k( 251) = ( 0.5000000 0.5000000 -0.1584243), wk = 0.0033557 k( 252) = ( 0.5000000 0.5000000 -0.1698102), wk = 0.0033557 k( 253) = ( 0.5000000 0.5000000 -0.1811961), wk = 0.0033557 k( 254) = ( 0.5000000 0.5000000 -0.1925819), wk = 0.0033557 k( 255) = ( 0.5000000 0.5000000 -0.2039678), wk = 0.0033557 k( 256) = ( 0.5000000 0.5000000 -0.2153536), wk = 0.0033557 k( 257) = ( 0.5000000 0.5000000 -0.2267395), wk = 0.0033557 k( 258) = ( 0.5000000 0.5000000 -0.2381253), wk = 0.0033557 k( 259) = ( 0.5000000 0.5000000 -0.2495112), wk = 0.0033557 k( 260) = ( 0.5000000 0.5000000 -0.2608970), wk = 0.0033557 k( 261) = ( 0.5000000 0.5000000 -0.2722829), wk = 0.0033557 k( 262) = ( 0.5000000 0.5000000 -0.2836688), wk = 0.0033557 k( 263) = ( 0.5000000 0.5000000 -0.2950546), wk = 0.0033557 k( 264) = ( 0.5000000 0.5000000 -0.3064405), wk = 0.0033557 k( 265) = ( 0.5000000 0.5000000 -0.3178263), wk = 0.0033557 k( 266) = ( 0.5000000 0.5000000 -0.3292122), wk = 0.0033557 k( 267) = ( 0.5000000 0.5000000 -0.3405980), wk = 0.0033557 k( 268) = ( 0.5000000 0.5000000 -0.3519839), wk = 0.0033557 k( 269) = ( 0.5000000 0.5000000 -0.3633697), wk = 0.0033557 k( 270) = ( 0.5000000 0.5000000 -0.3747556), wk = 0.0033557 k( 271) = ( 0.5000000 0.5000000 -0.3861415), wk = 0.0033557 k( 272) = ( 0.5000000 0.5000000 -0.3975273), wk = 0.0033557 k( 273) = ( 0.5000000 0.5000000 -0.4089132), wk = 0.0033557 k( 274) = ( 0.5000000 0.5000000 -0.4202990), wk = 0.0033557 k( 275) = ( 0.5000000 0.5000000 -0.4316849), wk = 0.0033557 k( 276) = ( 0.5000000 0.5000000 -0.4430707), wk = 0.0033557 k( 277) = ( 0.5000000 0.5000000 -0.4544566), wk = 0.0033557 k( 278) = ( 0.5000000 0.5000000 -0.4658424), wk = 0.0033557 k( 279) = ( 0.5000000 0.5000000 -0.4772283), wk = 0.0033557 k( 280) = ( 0.5000000 0.5000000 -0.4886141), wk = 0.0033557 k( 281) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0033557 k( 282) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033557 k( 283) = ( 0.0156250 0.0156250 0.4843750), wk = 0.0033557 k( 284) = ( 0.0312500 0.0312500 0.4687500), wk = 0.0033557 k( 285) = ( 0.0468750 0.0468750 0.4531250), wk = 0.0033557 k( 286) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0033557 k( 287) = ( 0.0781250 0.0781250 0.4218750), wk = 0.0033557 k( 288) = ( 0.0937500 0.0937500 0.4062500), wk = 0.0033557 k( 289) = ( 0.1093750 0.1093750 0.3906250), wk = 0.0033557 k( 290) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0033557 k( 291) = ( 0.1406250 0.1406250 0.3593750), wk = 0.0033557 k( 292) = ( 0.1562500 0.1562500 0.3437500), wk = 0.0033557 k( 293) = ( 0.1718750 0.1718750 0.3281250), wk = 0.0033557 k( 294) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0033557 k( 295) = ( 0.2031250 0.2031250 0.2968750), wk = 0.0033557 k( 296) = ( 0.2187500 0.2187500 0.2812500), wk = 0.0033557 k( 297) = ( 0.2343750 0.2343750 0.2656250), wk = 0.0033557 k( 298) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0033557 Dense grid: 56939 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 36697 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 204, 50) NL pseudopotentials 0.42 Mb ( 102, 272) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1185) G-vector shells 0.00 Mb ( 577) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.62 Mb ( 204, 200) Each subspace H/S matrix 0.61 Mb ( 200, 200) Each matrix 0.42 Mb ( 272, 2, 50) The potential is recalculated from file : ./Si3NiP4.save/charge-density.dat Starting wfc are 74 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 48.0 secs Computing kpt #: 2 total cpu time spent up to now is 51.7 secs Computing kpt #: 3 total cpu time spent up to now is 55.2 secs Computing kpt #: 4 total cpu time spent up to now is 58.6 secs Computing kpt #: 5 total cpu time spent up to now is 62.2 secs Computing kpt #: 6 total cpu time spent up to now is 65.9 secs Computing kpt #: 7 total cpu time spent up to now is 69.5 secs Computing kpt #: 8 total cpu time spent up to now is 73.1 secs Computing kpt #: 9 total cpu time spent up to now is 76.7 secs Computing kpt #: 10 total cpu time spent up to now is 80.5 secs Computing kpt #: 11 total cpu time spent up to now is 84.2 secs Computing kpt #: 12 total cpu time spent up to now is 88.0 secs Computing kpt #: 13 total cpu time spent up to now is 91.6 secs Computing kpt #: 14 total cpu time spent up to now is 95.2 secs Computing kpt #: 15 total cpu time spent up to now is 99.0 secs Computing kpt #: 16 total cpu time spent up to now is 102.6 secs Computing kpt #: 17 total cpu time spent up to now is 106.2 secs Computing kpt #: 18 total cpu time spent up to now is 109.9 secs Computing kpt #: 19 total cpu time spent up to now is 113.9 secs Computing kpt #: 20 total cpu time spent up to now is 117.5 secs Computing kpt #: 21 total cpu time spent up to now is 121.1 secs Computing kpt #: 22 total cpu time spent up to now is 124.7 secs Computing kpt #: 23 total cpu time spent up to now is 128.2 secs Computing kpt #: 24 total cpu time spent up to now is 131.5 secs Computing kpt #: 25 total cpu time spent up to now is 134.7 secs Computing kpt #: 26 total cpu time spent up to now is 138.0 secs Computing kpt #: 27 total cpu time spent up to now is 141.4 secs Computing kpt #: 28 total cpu time spent up to now is 144.7 secs Computing kpt #: 29 total cpu time spent up to now is 147.9 secs Computing kpt #: 30 total cpu time spent up to now is 151.2 secs Computing kpt #: 31 total cpu time spent up to now is 154.5 secs Computing kpt #: 32 total cpu time spent up to now is 157.9 secs Computing kpt #: 33 total cpu time spent up to now is 161.4 secs Computing kpt #: 34 total cpu time spent up to now is 164.8 secs Computing kpt #: 35 total cpu time spent up to now is 168.3 secs Computing kpt #: 36 total cpu time spent up to now is 171.8 secs Computing kpt #: 37 total cpu time spent up to now is 175.3 secs Computing kpt #: 38 total cpu time spent up to now is 178.8 secs Computing kpt #: 39 total cpu time spent up to now is 182.2 secs Computing kpt #: 40 total cpu time spent up to now is 186.3 secs Computing kpt #: 41 total cpu time spent up to now is 190.7 secs Computing kpt #: 42 total cpu time spent up to now is 194.7 secs Computing kpt #: 43 total cpu time spent up to now is 198.7 secs Computing kpt #: 44 total cpu time spent up to now is 202.7 secs Computing kpt #: 45 total cpu time spent up to now is 206.6 secs Computing kpt #: 46 total cpu time spent up to now is 211.0 secs Computing kpt #: 47 total cpu time spent up to now is 215.0 secs Computing kpt #: 48 total cpu time spent up to now is 219.1 secs Computing kpt #: 49 total cpu time spent up to now is 223.4 secs Computing kpt #: 50 total cpu time spent up to now is 227.2 secs Computing kpt #: 51 total cpu time spent up to now is 230.9 secs Computing kpt #: 52 total cpu time spent up to now is 234.7 secs Computing kpt #: 53 total cpu time spent up to now is 238.4 secs Computing kpt #: 54 total cpu time spent up to now is 242.1 secs Computing kpt #: 55 total cpu time spent up to now is 245.8 secs Computing kpt #: 56 total cpu time spent up to now is 249.4 secs Computing kpt #: 57 total cpu time spent up to now is 252.8 secs Computing kpt #: 58 total cpu time spent up to now is 256.4 secs Computing kpt #: 59 total cpu time spent up to now is 259.9 secs Computing kpt #: 60 total cpu time spent up to now is 263.5 secs Computing kpt #: 61 total cpu time spent up to now is 267.0 secs Computing kpt #: 62 total cpu time spent up to now is 270.6 secs Computing kpt #: 63 total cpu time spent up to now is 274.1 secs Computing kpt #: 64 total cpu time spent up to now is 277.7 secs Computing kpt #: 65 total cpu time spent up to now is 281.3 secs Computing kpt #: 66 total cpu time spent up to now is 284.9 secs Computing kpt #: 67 total cpu time spent up to now is 288.8 secs Computing kpt #: 68 total cpu time spent up to now is 293.5 secs Computing kpt #: 69 total cpu time spent up to now is 297.2 secs Computing kpt #: 70 total cpu time spent up to now is 300.8 secs Computing kpt #: 71 total cpu time spent up to now is 305.3 secs Computing kpt #: 72 total cpu time spent up to now is 310.1 secs Computing kpt #: 73 total cpu time spent up to now is 313.5 secs Computing kpt #: 74 total cpu time spent up to now is 316.7 secs Computing kpt #: 75 total cpu time spent up to now is 320.1 secs Computing kpt #: 76 total cpu time spent up to now is 323.4 secs Computing kpt #: 77 total cpu time spent up to now is 326.7 secs Computing kpt #: 78 total cpu time spent up to now is 330.0 secs Computing kpt #: 79 total cpu time spent up to now is 333.2 secs Computing kpt #: 80 total cpu time spent up to now is 336.5 secs Computing kpt #: 81 total cpu time spent up to now is 339.7 secs Computing kpt #: 82 total cpu time spent up to now is 342.9 secs Computing kpt #: 83 total cpu time spent up to now is 346.0 secs Computing kpt #: 84 total cpu time spent up to now is 349.1 secs Computing kpt #: 85 total cpu time spent up to now is 352.1 secs Computing kpt #: 86 total cpu time spent up to now is 355.0 secs Computing kpt #: 87 total cpu time spent up to now is 357.8 secs Computing kpt #: 88 total cpu time spent up to now is 360.8 secs Computing kpt #: 89 total cpu time spent up to now is 363.6 secs Computing kpt #: 90 total cpu time spent up to now is 366.6 secs Computing kpt #: 91 total cpu time spent up to now is 369.5 secs Computing kpt #: 92 total cpu time spent up to now is 372.6 secs Computing kpt #: 93 total cpu time spent up to now is 375.7 secs Computing kpt #: 94 total cpu time spent up to now is 379.1 secs Computing kpt #: 95 total cpu time spent up to now is 382.9 secs Computing kpt #: 96 total cpu time spent up to now is 386.5 secs Computing kpt #: 97 total cpu time spent up to now is 390.0 secs Computing kpt #: 98 total cpu time spent up to now is 393.5 secs Computing kpt #: 99 total cpu time spent up to now is 397.0 secs Computing kpt #: 100 total cpu time spent up to now is 400.4 secs Computing kpt #: 101 total cpu time spent up to now is 404.0 secs Computing kpt #: 102 total cpu time spent up to now is 407.7 secs Computing kpt #: 103 total cpu time spent up to now is 411.7 secs Computing kpt #: 104 total cpu time spent up to now is 416.6 secs Computing kpt #: 105 total cpu time spent up to now is 420.6 secs Computing kpt #: 106 total cpu time spent up to now is 424.8 secs Computing kpt #: 107 total cpu time spent up to now is 430.0 secs Computing kpt #: 108 total cpu time spent up to now is 434.2 secs Computing kpt #: 109 total cpu time spent up to now is 438.5 secs Computing kpt #: 110 total cpu time spent up to now is 442.7 secs Computing kpt #: 111 total cpu time spent up to now is 446.3 secs Computing kpt #: 112 total cpu time spent up to now is 450.1 secs Computing kpt #: 113 total cpu time spent up to now is 453.6 secs Computing kpt #: 114 total cpu time spent up to now is 457.2 secs Computing kpt #: 115 total cpu time spent up to now is 460.8 secs Computing kpt #: 116 total cpu time spent up to now is 464.4 secs Computing kpt #: 117 total cpu time spent up to now is 468.0 secs Computing kpt #: 118 total cpu time spent up to now is 471.5 secs Computing kpt #: 119 total cpu time spent up to now is 475.1 secs Computing kpt #: 120 total cpu time spent up to now is 478.7 secs Computing kpt #: 121 total cpu time spent up to now is 482.2 secs Computing kpt #: 122 total cpu time spent up to now is 485.5 secs Computing kpt #: 123 total cpu time spent up to now is 489.0 secs Computing kpt #: 124 total cpu time spent up to now is 492.3 secs Computing kpt #: 125 total cpu time spent up to now is 495.9 secs Computing kpt #: 126 total cpu time spent up to now is 499.6 secs Computing kpt #: 127 total cpu time spent up to now is 503.3 secs Computing kpt #: 128 total cpu time spent up to now is 507.8 secs Computing kpt #: 129 total cpu time spent up to now is 513.3 secs Computing kpt #: 130 total cpu time spent up to now is 518.3 secs Computing kpt #: 131 total cpu time spent up to now is 523.9 secs Computing kpt #: 132 total cpu time spent up to now is 528.3 secs Computing kpt #: 133 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 534.1 secs Computing kpt #: 134 total cpu time spent up to now is 537.9 secs Computing kpt #: 135 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 543.5 secs Computing kpt #: 136 total cpu time spent up to now is 547.5 secs Computing kpt #: 137 total cpu time spent up to now is 552.6 secs Computing kpt #: 138 total cpu time spent up to now is 557.8 secs Computing kpt #: 139 total cpu time spent up to now is 561.4 secs Computing kpt #: 140 total cpu time spent up to now is 565.6 secs Computing kpt #: 141 total cpu time spent up to now is 569.6 secs Computing kpt #: 142 total cpu time spent up to now is 573.4 secs Computing kpt #: 143 total cpu time spent up to now is 576.7 secs Computing kpt #: 144 total cpu time spent up to now is 579.9 secs Computing kpt #: 145 total cpu time spent up to now is 583.1 secs Computing kpt #: 146 total cpu time spent up to now is 586.4 secs Computing kpt #: 147 total cpu time spent up to now is 589.7 secs Computing kpt #: 148 total cpu time spent up to now is 592.9 secs Computing kpt #: 149 total cpu time spent up to now is 596.2 secs Computing kpt #: 150 total cpu time spent up to now is 599.4 secs Computing kpt #: 151 total cpu time spent up to now is 602.6 secs Computing kpt #: 152 total cpu time spent up to now is 607.5 secs Computing kpt #: 153 total cpu time spent up to now is 611.8 secs Computing kpt #: 154 total cpu time spent up to now is 615.1 secs Computing kpt #: 155 total cpu time spent up to now is 618.3 secs Computing kpt #: 156 total cpu time spent up to now is 621.6 secs Computing kpt #: 157 total cpu time spent up to now is 624.9 secs Computing kpt #: 158 total cpu time spent up to now is 628.3 secs Computing kpt #: 159 total cpu time spent up to now is 631.6 secs Computing kpt #: 160 total cpu time spent up to now is 634.9 secs Computing kpt #: 161 total cpu time spent up to now is 638.3 secs Computing kpt #: 162 total cpu time spent up to now is 641.5 secs Computing kpt #: 163 total cpu time spent up to now is 644.8 secs Computing kpt #: 164 total cpu time spent up to now is 648.0 secs Computing kpt #: 165 total cpu time spent up to now is 651.2 secs Computing kpt #: 166 total cpu time spent up to now is 654.5 secs Computing kpt #: 167 total cpu time spent up to now is 657.5 secs Computing kpt #: 168 total cpu time spent up to now is 660.6 secs Computing kpt #: 169 total cpu time spent up to now is 663.7 secs Computing kpt #: 170 total cpu time spent up to now is 666.8 secs Computing kpt #: 171 total cpu time spent up to now is 669.8 secs Computing kpt #: 172 total cpu time spent up to now is 673.1 secs Computing kpt #: 173 total cpu time spent up to now is 676.3 secs Computing kpt #: 174 total cpu time spent up to now is 679.5 secs Computing kpt #: 175 total cpu time spent up to now is 682.7 secs Computing kpt #: 176 total cpu time spent up to now is 685.9 secs Computing kpt #: 177 total cpu time spent up to now is 689.1 secs Computing kpt #: 178 total cpu time spent up to now is 692.3 secs Computing kpt #: 179 total cpu time spent up to now is 695.4 secs Computing kpt #: 180 total cpu time spent up to now is 698.6 secs Computing kpt #: 181 total cpu time spent up to now is 701.7 secs Computing kpt #: 182 total cpu time spent up to now is 704.8 secs Computing kpt #: 183 total cpu time spent up to now is 707.9 secs Computing kpt #: 184 total cpu time spent up to now is 711.3 secs Computing kpt #: 185 total cpu time spent up to now is 714.4 secs Computing kpt #: 186 total cpu time spent up to now is 717.6 secs Computing kpt #: 187 total cpu time spent up to now is 721.2 secs Computing kpt #: 188 total cpu time spent up to now is 724.7 secs Computing kpt #: 189 total cpu time spent up to now is 728.2 secs Computing kpt #: 190 total cpu time spent up to now is 732.1 secs Computing kpt #: 191 total cpu time spent up to now is 735.8 secs Computing kpt #: 192 total cpu time spent up to now is 739.6 secs Computing kpt #: 193 total cpu time spent up to now is 743.5 secs Computing kpt #: 194 total cpu time spent up to now is 747.4 secs Computing kpt #: 195 total cpu time spent up to now is 751.1 secs Computing kpt #: 196 total cpu time spent up to now is 754.7 secs Computing kpt #: 197 total cpu time spent up to now is 758.4 secs Computing kpt #: 198 total cpu time spent up to now is 762.6 secs Computing kpt #: 199 total cpu time spent up to now is 766.3 secs Computing kpt #: 200 total cpu time spent up to now is 770.2 secs Computing kpt #: 201 total cpu time spent up to now is 773.9 secs Computing kpt #: 202 total cpu time spent up to now is 777.6 secs Computing kpt #: 203 total cpu time spent up to now is 781.7 secs Computing kpt #: 204 total cpu time spent up to now is 785.5 secs Computing kpt #: 205 total cpu time spent up to now is 789.7 secs Computing kpt #: 206 total cpu time spent up to now is 793.4 secs Computing kpt #: 207 total cpu time spent up to now is 797.0 secs Computing kpt #: 208 total cpu time spent up to now is 800.3 secs Computing kpt #: 209 total cpu time spent up to now is 803.8 secs Computing kpt #: 210 total cpu time spent up to now is 807.4 secs Computing kpt #: 211 total cpu time spent up to now is 810.6 secs Computing kpt #: 212 total cpu time spent up to now is 813.8 secs Computing kpt #: 213 total cpu time spent up to now is 817.2 secs Computing kpt #: 214 total cpu time spent up to now is 820.9 secs Computing kpt #: 215 total cpu time spent up to now is 824.4 secs Computing kpt #: 216 total cpu time spent up to now is 828.0 secs Computing kpt #: 217 total cpu time spent up to now is 831.6 secs Computing kpt #: 218 total cpu time spent up to now is 835.0 secs Computing kpt #: 219 total cpu time spent up to now is 838.6 secs Computing kpt #: 220 total cpu time spent up to now is 842.2 secs Computing kpt #: 221 total cpu time spent up to now is 846.0 secs Computing kpt #: 222 total cpu time spent up to now is 850.9 secs Computing kpt #: 223 total cpu time spent up to now is 856.3 secs Computing kpt #: 224 total cpu time spent up to now is 860.2 secs Computing kpt #: 225 total cpu time spent up to now is 864.0 secs Computing kpt #: 226 total cpu time spent up to now is 868.9 secs Computing kpt #: 227 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 874.3 secs Computing kpt #: 228 total cpu time spent up to now is 878.0 secs Computing kpt #: 229 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 883.9 secs Computing kpt #: 230 total cpu time spent up to now is 889.8 secs Computing kpt #: 231 total cpu time spent up to now is 894.6 secs Computing kpt #: 232 total cpu time spent up to now is 899.5 secs Computing kpt #: 233 total cpu time spent up to now is 904.2 secs Computing kpt #: 234 total cpu time spent up to now is 909.0 secs Computing kpt #: 235 total cpu time spent up to now is 912.8 secs Computing kpt #: 236 total cpu time spent up to now is 916.7 secs Computing kpt #: 237 total cpu time spent up to now is 920.8 secs Computing kpt #: 238 total cpu time spent up to now is 924.6 secs Computing kpt #: 239 total cpu time spent up to now is 928.5 secs Computing kpt #: 240 total cpu time spent up to now is 932.2 secs Computing kpt #: 241 total cpu time spent up to now is 935.9 secs Computing kpt #: 242 total cpu time spent up to now is 939.6 secs Computing kpt #: 243 total cpu time spent up to now is 943.1 secs Computing kpt #: 244 total cpu time spent up to now is 947.2 secs Computing kpt #: 245 total cpu time spent up to now is 950.8 secs Computing kpt #: 246 total cpu time spent up to now is 954.5 secs Computing kpt #: 247 total cpu time spent up to now is 958.0 secs Computing kpt #: 248 total cpu time spent up to now is 961.5 secs Computing kpt #: 249 total cpu time spent up to now is 965.1 secs Computing kpt #: 250 total cpu time spent up to now is 968.6 secs Computing kpt #: 251 total cpu time spent up to now is 972.1 secs Computing kpt #: 252 total cpu time spent up to now is 975.4 secs Computing kpt #: 253 total cpu time spent up to now is 978.7 secs Computing kpt #: 254 total cpu time spent up to now is 981.9 secs Computing kpt #: 255 total cpu time spent up to now is 985.1 secs Computing kpt #: 256 total cpu time spent up to now is 988.3 secs Computing kpt #: 257 total cpu time spent up to now is 992.4 secs Computing kpt #: 258 total cpu time spent up to now is 996.1 secs Computing kpt #: 259 total cpu time spent up to now is 999.5 secs Computing kpt #: 260 total cpu time spent up to now is 1002.9 secs Computing kpt #: 261 total cpu time spent up to now is 1006.5 secs Computing kpt #: 262 total cpu time spent up to now is 1009.8 secs Computing kpt #: 263 total cpu time spent up to now is 1013.7 secs Computing kpt #: 264 total cpu time spent up to now is 1017.1 secs Computing kpt #: 265 total cpu time spent up to now is 1020.3 secs Computing kpt #: 266 total cpu time spent up to now is 1023.4 secs Computing kpt #: 267 total cpu time spent up to now is 1026.6 secs Computing kpt #: 268 total cpu time spent up to now is 1029.7 secs Computing kpt #: 269 total cpu time spent up to now is 1032.9 secs Computing kpt #: 270 total cpu time spent up to now is 1036.0 secs Computing kpt #: 271 total cpu time spent up to now is 1039.1 secs Computing kpt #: 272 total cpu time spent up to now is 1042.3 secs Computing kpt #: 273 total cpu time spent up to now is 1045.5 secs Computing kpt #: 274 total cpu time spent up to now is 1048.8 secs Computing kpt #: 275 total cpu time spent up to now is 1052.0 secs Computing kpt #: 276 total cpu time spent up to now is 1055.3 secs Computing kpt #: 277 total cpu time spent up to now is 1058.6 secs Computing kpt #: 278 total cpu time spent up to now is 1061.8 secs Computing kpt #: 279 total cpu time spent up to now is 1065.0 secs Computing kpt #: 280 total cpu time spent up to now is 1068.3 secs Computing kpt #: 281 total cpu time spent up to now is 1071.4 secs Computing kpt #: 282 total cpu time spent up to now is 1075.9 secs Computing kpt #: 283 total cpu time spent up to now is 1080.2 secs Computing kpt #: 284 total cpu time spent up to now is 1084.5 secs Computing kpt #: 285 total cpu time spent up to now is 1088.4 secs Computing kpt #: 286 total cpu time spent up to now is 1092.3 secs Computing kpt #: 287 total cpu time spent up to now is 1095.9 secs Computing kpt #: 288 total cpu time spent up to now is 1099.6 secs Computing kpt #: 289 total cpu time spent up to now is 1103.3 secs Computing kpt #: 290 total cpu time spent up to now is 1107.0 secs Computing kpt #: 291 total cpu time spent up to now is 1110.4 secs Computing kpt #: 292 total cpu time spent up to now is 1113.9 secs Computing kpt #: 293 total cpu time spent up to now is 1117.8 secs Computing kpt #: 294 total cpu time spent up to now is 1121.4 secs Computing kpt #: 295 total cpu time spent up to now is 1125.5 secs Computing kpt #: 296 total cpu time spent up to now is 1130.1 secs Computing kpt #: 297 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 1135.7 secs Computing kpt #: 298 total cpu time spent up to now is 1140.9 secs ethr = 2.38E-11, avg # of iterations = 49.1 total cpu time spent up to now is 1140.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4581 PWs) bands (ev): -6.0632 -6.0632 -2.7477 -2.7477 -2.6603 -2.6603 -2.6539 -2.6539 -0.8822 -0.8822 -0.5935 -0.5935 2.2724 2.2724 2.3736 2.3736 3.0350 3.0350 3.0457 3.0457 3.3890 3.3890 4.3100 4.3100 4.3137 4.3137 5.1939 5.1939 5.4124 5.4124 5.4372 5.4372 6.2802 6.2802 6.8821 6.8821 8.0680 8.0680 8.4784 8.4784 8.4857 8.4857 9.0177 9.0177 9.2298 9.2298 10.6119 10.6119 10.6460 10.6460 k = 0.0000 0.0000 0.0197 ( 4577 PWs) bands (ev): -6.0621 -6.0621 -2.7476 -2.7473 -2.6630 -2.6629 -2.6565 -2.6563 -0.8809 -0.8808 -0.5907 -0.5905 2.2691 2.2706 2.3711 2.3717 3.0347 3.0369 3.0485 3.0494 3.3938 3.3946 4.3064 4.3067 4.3133 4.3133 5.1931 5.1946 5.4099 5.4120 5.4348 5.4369 6.2819 6.2827 6.8819 6.8826 8.0676 8.0686 8.4699 8.4709 8.4827 8.4833 9.0175 9.0185 9.2348 9.2371 10.6109 10.6145 10.6462 10.6467 k = 0.0000 0.0000 0.0394 ( 4577 PWs) bands (ev): -6.0587 -6.0587 -2.7472 -2.7466 -2.6716 -2.6716 -2.6633 -2.6629 -0.8769 -0.8768 -0.5824 -0.5818 2.2606 2.2634 2.3645 2.3657 3.0311 3.0360 3.0634 3.0643 3.4078 3.4092 4.2927 4.2938 4.3152 4.3158 5.1922 5.1951 5.4037 5.4080 5.4303 5.4349 6.2879 6.2890 6.8817 6.8833 8.0670 8.0688 8.4403 8.4426 8.4806 8.4817 9.0174 9.0196 9.2523 9.2566 10.6127 10.6185 10.6483 10.6491 k = 0.0000 0.0000 0.0592 ( 4573 PWs) bands (ev): -6.0530 -6.0530 -2.7465 -2.7456 -2.6870 -2.6868 -2.6734 -2.6726 -0.8704 -0.8701 -0.5687 -0.5679 2.2469 2.2510 2.3549 2.3567 3.0261 3.0330 3.0896 3.0907 3.4283 3.4299 4.2713 4.2728 4.3192 4.3203 5.1911 5.1953 5.3932 5.3985 5.4263 5.4327 6.2975 6.2986 6.8817 6.8841 8.0646 8.0670 8.3934 8.3978 8.4786 8.4801 9.0171 9.0205 9.2831 9.2886 10.6180 10.6241 10.6540 10.6547 k = 0.0000 0.0000 0.0789 ( 4579 PWs) bands (ev): -6.0451 -6.0451 -2.7454 -2.7442 -2.7086 -2.7083 -2.6865 -2.6855 -0.8613 -0.8610 -0.5503 -0.5492 2.2282 2.2334 2.3439 2.3462 3.0229 3.0312 3.1248 3.1260 3.4514 3.4530 4.2446 4.2463 4.3251 4.3267 5.1892 5.1948 5.3783 5.3831 5.4237 5.4310 6.3100 6.3105 6.8820 6.8851 8.0578 8.0601 8.3339 8.3417 8.4761 8.4780 9.0168 9.0213 9.3280 9.3339 10.6258 10.6304 10.6652 10.6652 k = 0.0000 0.0000 0.0986 ( 4587 PWs) bands (ev): -6.0349 -6.0349 -2.7442 -2.7427 -2.7356 -2.7352 -2.7028 -2.7015 -0.8500 -0.8495 -0.5280 -0.5266 2.2048 2.2106 2.3330 2.3357 3.0233 3.0325 3.1673 3.1687 3.4729 3.4742 4.2161 4.2177 4.3327 4.3347 5.1862 5.1933 5.3602 5.3635 5.4220 5.4298 6.3240 6.3247 6.8823 6.8862 8.0433 8.0447 8.2669 8.2792 8.4730 8.4753 9.0172 9.0224 9.3875 9.3931 10.6340 10.6366 10.6822 10.6825 k = 0.0000 0.0000 0.1183 ( 4587 PWs) bands (ev): -6.0225 -6.0225 -2.7675 -2.7670 -2.7427 -2.7412 -2.7218 -2.7205 -0.8365 -0.8359 -0.5024 -0.5008 2.1769 2.1832 2.3238 2.3268 3.0282 3.0380 3.2158 3.2173 3.4882 3.4892 4.1900 4.1913 4.3420 4.3446 5.1813 5.1899 5.3404 5.3415 5.4205 5.4289 6.3383 6.3408 6.8828 6.8874 8.0166 8.0170 8.1981 8.2159 8.4693 8.4721 9.0190 9.0247 9.4619 9.4667 10.6414 10.6425 10.7049 10.7055 k = 0.0000 0.0000 0.1380 ( 4597 PWs) bands (ev): -6.0078 -6.0078 -2.8034 -2.8028 -2.7465 -2.7448 -2.7387 -2.7367 -0.8210 -0.8203 -0.4745 -0.4728 2.1452 2.1517 2.3175 2.3208 3.0375 3.0476 3.2691 3.2705 3.4933 3.4940 4.1707 4.1716 4.3531 4.3561 5.1731 5.1834 5.3189 5.3204 5.4191 5.4281 6.3529 6.3576 6.8835 6.8888 7.9728 7.9748 8.1333 8.1561 8.4651 8.4683 9.0229 9.0287 9.5514 9.5552 10.6481 10.6482 10.7301 10.7332 k = 0.0000 0.0000 0.1578 ( 4599 PWs) bands (ev): -5.9909 -5.9909 -2.8428 -2.8422 -2.7700 -2.7677 -2.7386 -2.7360 -0.8038 -0.8029 -0.4454 -0.4434 2.1103 2.1167 2.3154 2.3189 3.0504 3.0607 3.3261 3.3275 3.4854 3.4861 4.1621 4.1628 4.3660 4.3695 5.1602 5.1719 5.2978 5.3019 5.4176 5.4274 6.3676 6.3746 6.8843 6.8902 7.9142 7.9159 8.0753 8.1010 8.4605 8.4639 9.0292 9.0348 9.6556 9.6584 10.6536 10.6544 10.7554 10.7622 k = 0.0000 0.0000 0.1775 ( 4599 PWs) bands (ev): -5.9717 -5.9717 -2.8851 -2.8844 -2.7969 -2.7945 -2.7371 -2.7342 -0.7850 -0.7839 -0.4158 -0.4137 2.0728 2.0791 2.3185 2.3222 3.0648 3.0751 3.3860 3.3873 3.4649 3.4658 4.1660 4.1666 4.3805 4.3846 5.1411 5.1535 5.2802 5.2863 5.4160 5.4266 6.3821 6.3917 6.8853 6.8919 7.8449 7.8453 8.0221 8.0483 8.4553 8.4592 9.0378 9.0431 9.7736 9.7756 10.6587 10.6601 10.7779 10.7885 k = 0.0000 0.0000 0.1972 ( 4595 PWs) bands (ev): -5.9504 -5.9504 -2.9297 -2.9290 -2.8259 -2.8235 -2.7356 -2.7325 -0.7649 -0.7636 -0.3867 -0.3844 2.0335 2.0394 2.3276 2.3315 3.0769 3.0872 3.4337 3.4366 3.4492 3.4517 4.1815 4.1824 4.3968 4.4014 5.1152 5.1276 5.2672 5.2742 5.4142 5.4257 6.3964 6.4086 6.8864 6.8936 7.7683 7.7717 7.9696 7.9950 8.4499 8.4540 9.0487 9.0536 9.9041 9.9055 10.6632 10.6650 10.7957 10.8085 k = 0.0000 0.0000 0.2169 ( 4597 PWs) bands (ev): -5.9269 -5.9268 -2.9761 -2.9754 -2.8568 -2.8542 -2.7344 -2.7311 -0.7437 -0.7422 -0.3588 -0.3564 1.9929 1.9985 2.3435 2.3475 3.0804 3.0904 3.4071 3.4098 3.5123 3.5140 4.2061 4.2075 4.4149 4.4200 5.0831 5.0948 5.2579 5.2650 5.4121 5.4246 6.4106 6.4251 6.8877 6.8954 7.6908 7.6974 7.9160 7.9400 8.4440 8.4485 9.0618 9.0662 10.0451 10.0462 10.6666 10.6689 10.8094 10.8224 k = 0.0000 0.0000 0.2367 ( 4601 PWs) bands (ev): -5.9012 -5.9011 -3.0238 -3.0230 -2.8891 -2.8865 -2.7337 -2.7301 -0.7214 -0.7197 -0.3329 -0.3304 1.9516 1.9567 2.3667 2.3707 3.0672 3.0763 3.3910 3.3938 3.5773 3.5789 4.2365 4.2387 4.4346 4.4404 5.0461 5.0569 5.2508 5.2575 5.4099 5.4234 6.4248 6.4413 6.8889 6.8971 7.6153 7.6249 7.8610 7.8833 8.4380 8.4427 9.0767 9.0807 10.1941 10.1952 10.6686 10.6714 10.8213 10.8336 k = 0.0000 0.0000 0.2564 ( 4599 PWs) bands (ev): -5.8733 -5.8733 -3.0723 -3.0716 -2.9228 -2.9201 -2.7336 -2.7298 -0.6983 -0.6964 -0.3095 -0.3070 1.9100 1.9145 2.3976 2.4017 3.0328 3.0402 3.3938 3.3961 3.6430 3.6446 4.2699 4.2730 4.4561 4.4625 5.0055 5.0158 5.2446 5.2507 5.4073 5.4219 6.4391 6.4571 6.8902 6.8988 7.5434 7.5559 7.8053 7.8256 8.4316 8.4366 9.0933 9.0969 10.3469 10.3484 10.6687 10.6719 10.8352 10.8468 k = 0.0000 0.0000 0.2761 ( 4599 PWs) bands (ev): -5.8433 -5.8433 -3.1215 -3.1207 -2.9575 -2.9547 -2.7342 -2.7303 -0.6745 -0.6724 -0.2891 -0.2866 1.8683 1.8723 2.4365 2.4406 2.9803 2.9859 3.4137 3.4154 3.7091 3.7106 4.3034 4.3076 4.4793 4.4864 4.9630 4.9731 5.2382 5.2436 5.4045 5.4201 6.4537 6.4726 6.8916 6.9006 7.4763 7.4915 7.7500 7.7680 8.4251 8.4304 9.1115 9.1149 10.4951 10.4970 10.6666 10.6702 10.8586 10.8697 k = 0.0000 0.0000 0.2958 ( 4607 PWs) bands (ev): -5.8112 -5.8111 -3.1708 -3.1701 -2.9929 -2.9902 -2.7359 -2.7317 -0.6501 -0.6478 -0.2720 -0.2695 1.8269 1.8303 2.4835 2.4876 2.9167 2.9206 3.4444 3.4456 3.7751 3.7765 4.3348 4.3403 4.5042 4.5120 4.9202 4.9306 5.2309 5.2354 5.4013 5.4180 6.4686 6.4877 6.8929 6.9022 7.4148 7.4324 7.6965 7.7117 8.4185 8.4240 9.1313 9.1343 10.6190 10.6207 10.6624 10.6661 10.9094 10.9193 k = 0.0000 0.0000 0.3155 ( 4595 PWs) bands (ev): -5.7770 -5.7769 -3.2199 -3.2192 -3.0291 -3.0263 -2.7386 -2.7343 -0.6252 -0.6227 -0.2583 -0.2558 1.7856 1.7884 2.5386 2.5427 2.8479 2.8504 3.4804 3.4814 3.8407 3.8421 4.3618 4.3687 4.5307 4.5393 4.8797 4.8905 5.2221 5.2256 5.3978 5.4157 6.4839 6.5023 6.8943 6.9038 7.3594 7.3792 7.6461 7.6582 8.4118 8.4175 9.1524 9.1552 10.6520 10.6561 10.6969 10.6970 11.0091 11.0156 k = 0.0000 0.0000 0.3353 ( 4601 PWs) bands (ev): -5.7408 -5.7407 -3.2688 -3.2681 -3.0656 -3.0630 -2.7427 -2.7383 -0.5998 -0.5971 -0.2481 -0.2457 1.7446 1.7468 2.6016 2.6057 2.7777 2.7790 3.5176 3.5186 3.9056 3.9070 4.3826 4.3908 4.5588 4.5683 4.8439 4.8552 5.2114 5.2137 5.3938 5.4129 6.4994 6.5162 6.8957 6.9052 7.3104 7.3321 7.6002 7.6084 8.4051 8.4109 9.1750 9.1775 10.6406 10.6449 10.7281 10.7297 11.1393 11.1401 k = 0.0000 0.0000 0.3550 ( 4601 PWs) bands (ev): -5.7025 -5.7024 -3.3170 -3.3164 -3.1025 -3.0999 -2.7483 -2.7438 -0.5741 -0.5712 -0.2413 -0.2389 1.7038 1.7053 2.6723 2.6764 2.7091 2.7092 3.5527 3.5535 3.9696 3.9710 4.3956 4.4048 4.5884 4.5988 4.8158 4.8272 5.1986 5.1994 5.3895 5.4097 6.5151 6.5292 6.8970 6.9063 7.2679 7.2911 7.5600 7.5639 8.3983 8.4042 9.1988 9.2012 10.6248 10.6292 10.7400 10.7425 11.1280 11.1366 k = 0.0000 0.0000 0.3747 ( 4603 PWs) bands (ev): -5.6622 -5.6621 -3.3645 -3.3638 -3.1395 -3.1369 -2.7556 -2.7510 -0.5479 -0.5449 -0.2377 -0.2354 1.6629 1.6637 2.6429 2.6438 2.7504 2.7543 3.5822 3.5829 4.0324 4.0338 4.4010 4.4102 4.6193 4.6308 4.7975 4.8082 5.1826 5.1834 5.3848 5.4061 6.5305 6.5412 6.8983 6.9073 7.2320 7.2564 7.5256 7.5268 8.3916 8.3976 9.2238 9.2261 10.6048 10.6091 10.7437 10.7466 11.0971 11.1054 k = 0.0000 0.0000 0.3944 ( 4603 PWs) bands (ev): -5.6200 -5.6199 -3.4110 -3.4103 -3.1765 -3.1741 -2.7647 -2.7601 -0.5214 -0.5182 -0.2371 -0.2349 1.6217 1.6219 2.5817 2.5834 2.8353 2.8391 3.6030 3.6034 4.0939 4.0953 4.4006 4.4089 4.6515 4.6642 4.7894 4.7983 5.1633 5.1660 5.3796 5.4020 6.5455 6.5519 6.8996 6.9080 7.2026 7.2278 7.4946 7.5013 8.3848 8.3909 9.2501 9.2523 10.5804 10.5846 10.7431 10.7461 11.0693 11.0772 k = 0.0000 0.0000 0.4141 ( 4603 PWs) bands (ev): -5.5759 -5.5757 -3.4563 -3.4557 -3.2135 -3.2112 -2.7759 -2.7713 -0.4944 -0.4911 -0.2392 -0.2371 1.5796 1.5800 2.5266 2.5292 2.9265 2.9303 3.6117 3.6118 4.1539 4.1552 4.3980 4.4043 4.6849 4.6989 4.7899 4.7959 5.1421 5.1468 5.3740 5.3974 6.5595 6.5612 6.9010 6.9085 7.1796 7.2054 7.4717 7.4845 8.3781 8.3842 9.2775 9.2796 10.5515 10.5554 10.7399 10.7429 11.0449 11.0522 k = 0.0000 0.0000 0.4339 ( 4605 PWs) bands (ev): -5.5299 -5.5297 -3.5005 -3.4999 -3.2504 -3.2481 -2.7893 -2.7847 -0.4669 -0.4636 -0.2437 -0.2416 1.5365 1.5376 2.4787 2.4821 3.0235 3.0272 3.6055 3.6062 4.2123 4.2136 4.3964 4.4001 4.7191 4.7347 4.7965 4.7987 5.1198 5.1267 5.3678 5.3922 6.5689 6.5722 6.9025 6.9090 7.1629 7.1891 7.4573 7.4764 8.3715 8.3774 9.3060 9.3080 10.5181 10.5216 10.7346 10.7376 11.0244 11.0310 k = 0.0000 0.0000 0.4536 ( 4585 PWs) bands (ev): -5.4820 -5.4818 -3.5432 -3.5426 -3.2870 -3.2849 -2.8048 -2.8003 -0.4389 -0.4356 -0.2502 -0.2482 1.4927 1.4944 2.4386 2.4427 3.1258 3.1294 3.5839 3.5853 4.2690 4.2702 4.3974 4.3984 4.7539 4.7715 4.8047 4.8070 5.0975 5.1066 5.3612 5.3865 6.5752 6.5833 6.9042 6.9095 7.1525 7.1791 7.4516 7.4771 8.3647 8.3706 9.3354 9.3374 10.4801 10.4832 10.7277 10.7307 11.0079 11.0139 k = 0.0000 0.0000 0.4733 ( 4581 PWs) bands (ev): -5.4324 -5.4321 -3.5845 -3.5839 -3.3235 -3.3215 -2.8227 -2.8183 -0.4104 -0.4070 -0.2584 -0.2566 1.4480 1.4502 2.4068 2.4114 3.2326 3.2362 3.5477 3.5496 4.3241 4.3251 4.3984 4.3998 4.7881 4.8082 4.8134 4.8207 5.0770 5.0882 5.3541 5.3801 6.5801 6.5925 6.9058 6.9100 7.1482 7.1755 7.4543 7.4861 8.3579 8.3636 9.3658 9.3678 10.4376 10.4403 10.7191 10.7220 10.9956 11.0009 k = 0.0000 0.0000 0.4930 ( 4572 PWs) bands (ev): -5.3811 -5.3808 -3.6242 -3.6237 -3.3597 -3.3579 -2.8430 -2.8387 -0.3811 -0.3778 -0.2680 -0.2662 1.4026 1.4052 2.3835 2.3886 3.3433 3.3470 3.4990 3.5015 4.3775 4.3776 4.3978 4.4000 4.8181 4.8225 4.8405 4.8472 5.0601 5.0728 5.3464 5.3731 6.5838 6.5998 6.9075 6.9108 7.1501 7.1785 7.4649 7.5026 8.3510 8.3565 9.3970 9.3989 10.3908 10.3930 10.7087 10.7116 10.9876 10.9921 k = 0.0000 0.0000 0.5127 ( 4568 PWs) bands (ev): -5.3281 -5.3278 -3.6622 -3.6617 -3.3957 -3.3942 -2.8655 -2.8614 -0.3512 -0.3480 -0.2787 -0.2770 1.3567 1.3597 2.3685 2.3740 3.4406 3.4411 3.4597 3.4611 4.3881 4.3937 4.4296 4.4316 4.8360 4.8398 4.8708 4.8852 5.0483 5.0616 5.3380 5.3654 6.5865 6.6052 6.9091 6.9117 7.1583 7.1882 7.4826 7.5258 8.3438 8.3490 9.4288 9.4307 10.3395 10.3412 10.6964 10.6992 10.9836 10.9875 k = 0.0000 0.0000 0.5325 ( 4572 PWs) bands (ev): -5.2735 -5.2732 -3.6985 -3.6981 -3.4316 -3.4303 -2.8902 -2.8863 -0.3206 -0.3176 -0.2901 -0.2884 1.3106 1.3139 2.3619 2.3676 3.3750 3.3774 3.5746 3.5778 4.3714 4.3770 4.4801 4.4819 4.8540 4.8594 4.9056 4.9232 5.0426 5.0550 5.3289 5.3569 6.5884 6.6090 6.9106 6.9127 7.1728 7.2047 7.5064 7.5545 8.3363 8.3412 9.4612 9.4631 10.2837 10.2851 10.6817 10.6845 10.9837 10.9870 k = 0.0000 0.0000 0.5522 ( 4576 PWs) bands (ev): -5.2175 -5.2170 -3.7331 -3.7326 -3.4675 -3.4664 -2.9169 -2.9132 -0.3021 -0.3010 -0.2892 -0.2859 1.2647 1.2682 2.3631 2.3691 3.3045 3.3069 3.6930 3.6964 4.3428 4.3479 4.5294 4.5312 4.8768 4.8807 4.9411 4.9607 5.0430 5.0530 5.3193 5.3477 6.5896 6.6113 6.9120 6.9138 7.1937 7.2280 7.5353 7.5879 8.3283 8.3328 9.4940 9.4958 10.2233 10.2244 10.6645 10.6673 10.9876 10.9902 k = 0.0000 0.0000 0.5719 ( 4572 PWs) bands (ev): -5.1600 -5.1595 -3.7657 -3.7653 -3.5034 -3.5026 -2.9453 -2.9419 -0.3143 -0.3131 -0.2571 -0.2542 1.2193 1.2229 2.3719 2.3779 3.2311 3.2334 3.8126 3.8161 4.3025 4.3068 4.5777 4.5796 4.9034 4.9035 4.9763 4.9975 5.0494 5.0553 5.3089 5.3377 6.5904 6.6125 6.9132 6.9150 7.2209 7.2577 7.5685 7.6250 8.3197 8.3238 9.5270 9.5288 10.1584 10.1591 10.6443 10.6470 10.9950 10.9971 k = 0.0000 0.0000 0.5916 ( 4576 PWs) bands (ev): -5.1011 -5.1006 -3.7965 -3.7961 -3.5397 -3.5391 -2.9752 -2.9721 -0.3267 -0.3255 -0.2243 -0.2217 1.1747 1.1785 2.3876 2.3937 3.1563 3.1585 3.9322 3.9359 4.2517 4.2550 4.6250 4.6273 4.9264 4.9315 5.0105 5.0331 5.0615 5.0620 5.2978 5.3269 6.5908 6.6127 6.9143 6.9160 7.2539 7.2934 7.6051 7.6649 8.3104 8.3139 9.5600 9.5618 10.0887 10.0892 10.6208 10.6234 11.0057 11.0073 k = 0.0000 0.0000 0.6114 ( 4574 PWs) bands (ev): -5.0410 -5.0404 -3.8253 -3.8249 -3.5764 -3.5761 -3.0062 -3.0034 -0.3389 -0.3378 -0.1909 -0.1886 1.1314 1.1352 2.4100 2.4161 3.0815 3.0834 4.0506 4.0549 4.1925 4.1947 4.6718 4.6745 4.9475 4.9584 5.0434 5.0646 5.0759 5.0788 5.2861 5.3153 6.5910 6.6123 6.9155 6.9172 7.2925 7.3345 7.6444 7.7070 8.3000 8.3031 9.5928 9.5945 10.0146 10.0148 10.5934 10.5960 11.0194 11.0203 k = 0.0000 0.0000 0.6311 ( 4578 PWs) bands (ev): -4.9797 -4.9791 -3.8521 -3.8518 -3.6139 -3.6138 -3.0378 -3.0353 -0.3508 -0.3498 -0.1571 -0.1550 1.0896 1.0934 2.4384 2.4444 3.0077 3.0094 4.1247 4.1277 4.1687 4.1719 4.7182 4.7217 4.9656 4.9814 5.0747 5.0854 5.1005 5.1040 5.2738 5.3030 6.5910 6.6113 6.9168 6.9184 7.3356 7.3799 7.6859 7.7507 8.2886 8.2911 9.6251 9.6268 9.9364 9.9364 10.5621 10.5644 11.0355 11.0359 k = 0.0000 0.0000 0.6508 ( 4582 PWs) bands (ev): -4.9174 -4.9167 -3.8769 -3.8766 -3.6526 -3.6525 -3.0694 -3.0673 -0.3622 -0.3613 -0.1230 -0.1213 1.0495 1.0533 2.4725 2.4784 2.9359 2.9374 4.0544 4.0558 4.2805 4.2855 4.7647 4.7693 4.9805 4.9991 5.1041 5.1064 5.1253 5.1346 5.2613 5.2901 6.5909 6.6100 6.9183 6.9198 7.3823 7.4284 7.7293 7.7957 8.2757 8.2777 9.6568 9.6584 9.8547 9.8548 10.5264 10.5285 11.0535 11.0537 k = 0.0000 0.0000 0.6705 ( 4586 PWs) bands (ev): -4.8542 -4.8534 -3.8997 -3.8994 -3.6927 -3.6923 -3.1006 -3.0988 -0.3730 -0.3723 -0.0890 -0.0876 1.0114 1.0152 2.5117 2.5175 2.8670 2.8684 3.9795 3.9801 4.3879 4.3941 4.8116 4.8177 4.9927 5.0119 5.1302 5.1313 5.1512 5.1625 5.2496 5.2770 6.5908 6.6085 6.9203 6.9216 7.4312 7.4785 7.7747 7.8417 8.2613 8.2628 9.6873 9.6888 9.7710 9.7711 10.4865 10.4882 11.0725 11.0735 k = 0.0000 0.0000 0.6902 ( 4582 PWs) bands (ev): -4.7902 -4.7893 -3.9203 -3.9200 -3.7345 -3.7338 -3.1308 -3.1293 -0.3832 -0.3825 -0.0554 -0.0542 0.9756 0.9792 2.5556 2.5612 2.8019 2.8030 3.9019 3.9019 4.4882 4.4959 4.8592 4.8675 5.0028 5.0211 5.1550 5.1554 5.1768 5.1837 5.2425 5.2644 6.5908 6.6069 6.9228 6.9239 7.4809 7.5282 7.8222 7.8884 8.2452 8.2462 9.6853 9.6856 9.7174 9.7193 10.4426 10.4438 11.0921 11.0941 k = 0.0000 0.0000 0.7100 ( 4588 PWs) bands (ev): -4.7256 -4.7246 -3.9388 -3.9386 -3.7782 -3.7773 -3.1593 -3.1581 -0.3925 -0.3919 -0.0226 -0.0217 0.9421 0.9456 2.6035 2.6089 2.7414 2.7423 3.8222 3.8226 4.5794 4.5892 4.9080 4.9187 5.0112 5.0279 5.1741 5.1791 5.1889 5.2009 5.2490 5.2552 6.5907 6.6052 6.9259 6.9268 7.5297 7.5757 7.8718 7.9356 8.2274 8.2279 9.6028 9.6028 9.7446 9.7462 10.3952 10.3959 11.1113 11.1147 k = 0.0000 0.0000 0.7297 ( 4584 PWs) bands (ev): -4.6605 -4.6595 -3.9552 -3.9550 -3.8240 -3.8230 -3.1856 -3.1847 -0.4009 -0.4004 0.0090 0.0096 0.9112 0.9145 2.6534 2.6579 2.6886 2.6887 3.7417 3.7426 4.6602 4.6723 4.9574 4.9708 5.0184 5.0331 5.1790 5.1826 5.2015 5.2215 5.2556 5.2685 6.5908 6.6035 6.9298 6.9305 7.5761 7.6191 7.9233 7.9829 8.2078 8.2080 9.5230 9.5231 9.7702 9.7717 10.3455 10.3455 11.1282 11.1341 k = 0.0000 0.0000 0.7494 ( 4592 PWs) bands (ev): -4.5951 -4.5940 -3.9695 -3.9693 -3.8722 -3.8710 -3.2093 -3.2086 -0.4083 -0.4079 0.0386 0.0390 0.8832 0.8863 2.6340 2.6346 2.7129 2.7178 3.6613 3.6626 4.7302 4.7446 5.0061 5.0218 5.0247 5.0373 5.1629 5.1772 5.2215 5.2377 5.2703 5.2921 6.5909 6.6019 6.9344 6.9349 7.6186 7.6571 7.9758 8.0292 8.1869 8.1870 9.4488 9.4491 9.7934 9.7949 10.2942 10.2948 11.1368 11.1475 k = 0.0000 0.0000 0.7691 ( 4594 PWs) bands (ev): -4.5297 -4.5285 -3.9816 -3.9814 -3.9228 -3.9214 -3.2299 -3.2294 -0.4147 -0.4143 0.0657 0.0658 0.8585 0.8612 2.5912 2.5917 2.7701 2.7748 3.5819 3.5835 4.7900 4.8063 5.0298 5.0380 5.0543 5.0687 5.1444 5.1631 5.2388 5.2513 5.2928 5.3163 6.5912 6.6004 6.9395 6.9399 7.6560 7.6889 8.0277 8.0733 8.1656 8.1657 9.3825 9.3828 9.8140 9.8154 10.2440 10.2450 11.1249 11.1341 k = 0.0000 0.0000 0.7888 ( 4602 PWs) bands (ev): -4.4643 -4.4631 -3.9915 -3.9913 -3.9757 -3.9743 -3.2471 -3.2467 -0.4200 -0.4197 0.0894 0.0894 0.8373 0.8396 2.5550 2.5554 2.8295 2.8338 3.5047 3.5066 4.8411 4.8587 5.0344 5.0408 5.0928 5.1061 5.1255 5.1464 5.2533 5.2628 5.3179 5.3397 6.5915 6.5989 6.9449 6.9452 7.6877 7.7142 8.0764 8.1117 8.1448 8.1467 9.3259 9.3262 9.8316 9.8328 10.1973 10.1987 11.1002 11.1049 k = 0.0000 0.0000 0.8086 ( 4614 PWs) bands (ev): -4.3994 -4.3980 -4.0310 -4.0295 -3.9992 -3.9991 -3.2607 -3.2604 -0.4242 -0.4239 0.1089 0.1090 0.8202 0.8220 2.5262 2.5265 2.8889 2.8927 3.4315 3.4336 4.8849 4.9031 5.0382 5.0419 5.0994 5.1142 5.1308 5.1471 5.2648 5.2717 5.3428 5.3606 6.5920 6.5976 6.9501 6.9502 7.7130 7.7329 8.1152 8.1206 8.1302 8.1529 9.2805 9.2809 9.8459 9.8469 10.1569 10.1583 11.0775 11.0802 k = 0.0000 0.0000 0.8283 ( 4602 PWs) bands (ev): -4.3350 -4.3336 -4.0884 -4.0869 -4.0047 -4.0046 -3.2705 -3.2703 -0.4271 -0.4270 0.1236 0.1237 0.8076 0.8088 2.5053 2.5055 2.9448 2.9480 3.3659 3.3679 4.9220 4.9394 5.0418 5.0424 5.0800 5.0945 5.1538 5.1641 5.2734 5.2780 5.3646 5.3771 6.5927 6.5964 6.9545 6.9546 7.7321 7.7453 8.1074 8.1083 8.1567 8.1763 9.2475 9.2477 9.8565 9.8572 10.1255 10.1267 11.0608 11.0623 k = 0.0000 0.0000 0.8480 ( 4594 PWs) bands (ev): -4.2716 -4.2701 -4.1476 -4.1461 -4.0080 -4.0079 -3.2764 -3.2763 -0.4289 -0.4288 0.1327 0.1328 0.8000 0.8006 2.4927 2.4928 2.9898 2.9917 3.3159 3.3172 4.9517 4.9645 5.0438 5.0454 5.0627 5.0723 5.1690 5.1741 5.2790 5.2813 5.3805 5.3869 6.5934 6.5953 6.9575 6.9575 7.7448 7.7514 8.0980 8.0985 8.1804 8.1902 9.2274 9.2276 9.8632 9.8636 10.1057 10.1063 11.0508 11.0515 k = 0.0000 0.0000 0.8677 ( 4594 PWs) bands (ev): -4.2135 -4.2135 -4.2028 -4.2028 -4.0091 -4.0091 -3.2783 -3.2783 -0.4295 -0.4295 0.1359 0.1359 0.7976 0.7976 2.4885 2.4885 3.0091 3.0091 3.2962 3.2962 4.9691 4.9691 5.0488 5.0488 5.0556 5.0556 5.1757 5.1757 5.2817 5.2817 5.3882 5.3882 6.5943 6.5943 6.9586 6.9586 7.7512 7.7512 8.0948 8.0948 8.1918 8.1918 9.2208 9.2208 9.8656 9.8656 10.0991 10.0991 11.0476 11.0476 k = 0.0000 0.0000 0.8677 ( 4594 PWs) bands (ev): -4.2135 -4.2135 -4.2028 -4.2028 -4.0091 -4.0091 -3.2783 -3.2783 -0.4295 -0.4295 0.1359 0.1359 0.7976 0.7976 2.4885 2.4885 3.0091 3.0091 3.2962 3.2962 4.9691 4.9691 5.0488 5.0488 5.0556 5.0556 5.1757 5.1757 5.2817 5.2817 5.3882 5.3882 6.5943 6.5943 6.9586 6.9586 7.7512 7.7512 8.0948 8.0948 8.1918 8.1918 9.2208 9.2208 9.8656 9.8656 10.0991 10.0991 11.0476 11.0476 k =-0.0113 0.0160 0.8677 ( 4594 PWs) bands (ev): -4.2123 -4.2123 -4.2032 -4.2031 -4.0112 -4.0110 -3.2793 -3.2793 -0.4250 -0.4250 0.1385 0.1387 0.7971 0.7971 2.4888 2.4888 3.0097 3.0099 3.2968 3.2973 4.9644 4.9662 5.0441 5.0457 5.0551 5.0566 5.1744 5.1752 5.2796 5.2806 5.3858 5.3883 6.5953 6.5975 6.9563 6.9571 7.7449 7.7451 8.0934 8.0969 8.1903 8.1905 9.2211 9.2224 9.8757 9.8766 10.1008 10.1022 11.0464 11.0465 k =-0.0226 0.0320 0.8677 ( 4598 PWs) bands (ev): -4.2090 -4.2090 -4.2040 -4.2038 -4.0174 -4.0170 -3.2823 -3.2823 -0.4116 -0.4115 0.1465 0.1471 0.7956 0.7956 2.4897 2.4897 3.0119 3.0121 3.2991 3.2999 4.9523 4.9555 5.0343 5.0372 5.0526 5.0555 5.1716 5.1729 5.2738 5.2761 5.3815 5.3866 6.6006 6.6050 6.9504 6.9519 7.7269 7.7275 8.0918 8.0988 8.1859 8.1864 9.2238 9.2263 9.9068 9.9084 10.1075 10.1102 11.0427 11.0429 k =-0.0339 0.0481 0.8677 ( 4602 PWs) bands (ev): -4.2060 -4.2055 -4.2031 -4.2030 -4.0275 -4.0270 -3.2871 -3.2871 -0.3894 -0.3892 0.1600 0.1608 0.7931 0.7931 2.4912 2.4913 3.0156 3.0159 3.3030 3.3043 4.9327 4.9368 5.0206 5.0247 5.0464 5.0511 5.1681 5.1690 5.2636 5.2676 5.3765 5.3844 6.6099 6.6162 6.9412 6.9434 7.6993 7.7004 8.0879 8.0982 8.1786 8.1795 9.2299 9.2331 9.9578 9.9603 10.1191 10.1231 11.0366 11.0369 k =-0.0452 0.0641 0.8677 ( 4610 PWs) bands (ev): -4.2080 -4.2075 -4.1954 -4.1953 -4.0415 -4.0408 -3.2933 -3.2933 -0.3586 -0.3583 0.1786 0.1797 0.7895 0.7895 2.4933 2.4934 3.0207 3.0212 3.3086 3.3103 4.9054 4.9099 5.0030 5.0078 5.0371 5.0432 5.1642 5.1644 5.2486 5.2543 5.3723 5.3829 6.6226 6.6308 6.9292 6.9321 7.6644 7.6665 8.0794 8.0928 8.1686 8.1699 9.2406 9.2443 10.0277 10.0311 10.1355 10.1408 11.0283 11.0287 k =-0.0565 0.0801 0.8677 ( 4600 PWs) bands (ev): -4.2111 -4.2105 -4.1853 -4.1852 -4.0590 -4.0582 -3.3007 -3.3007 -0.3195 -0.3192 0.2022 0.2035 0.7847 0.7847 2.4960 2.4961 3.0273 3.0279 3.3157 3.3178 4.8702 4.8747 4.9817 4.9860 5.0257 5.0324 5.1586 5.1607 5.2292 5.2364 5.3700 5.3828 6.6382 6.6481 6.9150 6.9186 7.6247 7.6279 8.0646 8.0808 8.1559 8.1576 9.2570 9.2607 10.1145 10.1190 10.1568 10.1633 11.0178 11.0182 k =-0.0678 0.0961 0.8677 ( 4592 PWs) bands (ev): -4.2151 -4.2145 -4.1730 -4.1729 -4.0800 -4.0790 -3.3089 -3.3089 -0.2726 -0.2723 0.2305 0.2320 0.7786 0.7786 2.4993 2.4994 3.0353 3.0360 3.3244 3.3270 4.8271 4.8314 4.9565 4.9594 5.0130 5.0193 5.1522 5.1567 5.2068 5.2148 5.3694 5.3839 6.6561 6.6674 6.8990 6.9033 7.5817 7.5864 8.0428 8.0610 8.1406 8.1425 9.2798 9.2833 10.1826 10.1894 10.2173 10.2222 11.0053 11.0058 k =-0.0791 0.1122 0.8677 ( 4592 PWs) bands (ev): -4.2204 -4.2196 -4.1584 -4.1583 -4.1040 -4.1030 -3.3173 -3.3172 -0.2183 -0.2180 0.2630 0.2647 0.7711 0.7711 2.5032 2.5033 3.0447 3.0456 3.3347 3.3377 4.7765 4.7802 4.9276 4.9286 4.9995 5.0047 5.1438 5.1515 5.1835 5.1913 5.3702 5.3859 6.6754 6.6880 6.8819 6.8868 7.5369 7.5435 8.0140 8.0335 8.1231 8.1249 9.3089 9.3120 10.2129 10.2210 10.3316 10.3382 10.9909 10.9914 k =-0.0904 0.1282 0.8677 ( 4584 PWs) bands (ev): -4.2270 -4.2262 -4.1417 -4.1415 -4.1307 -4.1297 -3.3254 -3.3253 -0.1571 -0.1567 0.2995 0.3013 0.7621 0.7621 2.5077 2.5078 3.0556 3.0566 3.3464 3.3499 4.7189 4.7220 4.8945 4.8955 4.9854 4.9892 5.1310 5.1429 5.1628 5.1687 5.3719 5.3883 6.6954 6.7090 6.8640 6.8696 7.4915 7.5002 7.9790 7.9990 8.1034 8.1051 9.3439 9.3464 10.2475 10.2564 10.4553 10.4637 10.9748 10.9752 k =-0.1017 0.1442 0.8677 ( 4584 PWs) bands (ev): -4.2353 -4.2345 -4.1600 -4.1588 -4.1227 -4.1225 -3.3327 -3.3327 -0.0893 -0.0890 0.3393 0.3413 0.7513 0.7513 2.5128 2.5128 3.0678 3.0689 3.3595 3.3635 4.6553 4.6578 4.8582 4.8609 4.9709 4.9733 5.1112 5.1260 5.1474 5.1525 5.3740 5.3909 6.7153 6.7296 6.8457 6.8520 7.4461 7.4575 7.9388 7.9585 8.0819 8.0834 9.3836 9.3856 10.2861 10.2955 10.5824 10.5934 10.9569 10.9573 k =-0.1130 0.1602 0.8677 ( 4596 PWs) bands (ev): -4.2456 -4.2449 -4.1909 -4.1898 -4.1015 -4.1014 -3.3388 -3.3387 -0.0156 -0.0153 0.3821 0.3841 0.7385 0.7386 2.5185 2.5185 3.0813 3.0826 3.3740 3.3785 4.5869 4.5888 4.8204 4.8245 4.9561 4.9570 5.0866 5.1018 5.1355 5.1418 5.3762 5.3934 6.7341 6.7486 6.8274 6.8347 7.4016 7.4162 7.8947 7.9134 8.0588 8.0601 9.4268 9.4283 10.3282 10.3380 10.7006 10.7152 10.9374 10.9377 k =-0.1243 0.1763 0.8677 ( 4586 PWs) bands (ev): -4.2589 -4.2585 -4.2223 -4.2215 -4.0782 -4.0781 -3.3433 -3.3431 0.0635 0.0639 0.4272 0.4293 0.7236 0.7237 2.5249 2.5250 3.0960 3.0976 3.3898 3.3948 4.5150 4.5163 4.7820 4.7872 4.9407 4.9412 5.0604 5.0752 5.1240 5.1319 5.3782 5.3955 6.7505 6.7637 6.8100 6.8199 7.3585 7.3770 7.8482 7.8652 8.0343 8.0356 9.4719 9.4731 10.3733 10.3834 10.7812 10.7982 10.9160 10.9163 k =-0.1243 0.1763 0.8677 ( 4586 PWs) bands (ev): -4.2589 -4.2585 -4.2223 -4.2215 -4.0782 -4.0781 -3.3433 -3.3431 0.0635 0.0639 0.4272 0.4293 0.7236 0.7237 2.5249 2.5250 3.0960 3.0976 3.3898 3.3948 4.5150 4.5163 4.7820 4.7872 4.9407 4.9412 5.0604 5.0752 5.1240 5.1319 5.3782 5.3955 6.7505 6.7637 6.8100 6.8199 7.3585 7.3770 7.8482 7.8652 8.0343 8.0356 9.4719 9.4731 10.3733 10.3834 10.7812 10.7982 10.9160 10.9163 k =-0.1324 0.1878 0.8536 ( 4582 PWs) bands (ev): -4.2757 -4.2756 -4.2454 -4.2448 -4.0558 -4.0554 -3.3433 -3.3430 0.1242 0.1245 0.4553 0.4573 0.7172 0.7173 2.5318 2.5321 3.0983 3.1004 3.4117 3.4171 4.4591 4.4608 4.7540 4.7599 4.9282 4.9293 5.0384 5.0527 5.1150 5.1251 5.3784 5.3960 6.7584 6.7683 6.7991 6.8135 7.3294 7.3512 7.8137 7.8290 8.0123 8.0176 9.5084 9.5093 10.4086 10.4187 10.7901 10.8044 10.9008 10.9017 k =-0.1406 0.1994 0.8394 ( 4584 PWs) bands (ev): -4.2988 -4.2986 -4.2701 -4.2695 -4.0292 -4.0287 -3.3378 -3.3373 0.1878 0.1881 0.4692 0.4712 0.7245 0.7249 2.5427 2.5432 3.0864 3.0893 3.4505 3.4563 4.3986 4.4013 4.7257 4.7322 4.9134 4.9140 5.0113 5.0241 5.1064 5.1192 5.3763 5.3948 6.7582 6.7634 6.7927 6.8142 7.3036 7.3293 7.7788 7.7924 7.9865 7.9968 9.5515 9.5524 10.4464 10.4564 10.7502 10.7595 10.8912 10.8933 k =-0.1488 0.2110 0.8252 ( 4580 PWs) bands (ev): -4.3241 -4.3239 -4.2954 -4.2946 -4.0038 -4.0033 -3.3262 -3.3254 0.2541 0.2544 0.4664 0.4685 0.7480 0.7489 2.5574 2.5581 3.0663 3.0698 3.5001 3.5063 4.3350 4.3385 4.6972 4.7043 4.8932 4.8954 4.9803 4.9901 5.0988 5.1139 5.3726 5.3924 6.7480 6.7512 6.7927 6.8199 7.2809 7.3112 7.7445 7.7559 7.9586 7.9742 9.6006 9.6015 10.4850 10.4947 10.6784 10.6850 10.8852 10.8874 k =-0.1569 0.2226 0.8110 ( 4567 PWs) bands (ev): -4.3502 -4.3500 -4.3202 -4.3194 -3.9821 -3.9817 -3.3080 -3.3069 0.3228 0.3230 0.4498 0.4522 0.7850 0.7863 2.5755 2.5764 3.0425 3.0463 3.5556 3.5623 4.2695 4.2734 4.6678 4.6757 4.8653 4.8721 4.9473 4.9534 5.0920 5.1090 5.3677 5.3891 6.7326 6.7354 6.7943 6.8268 7.2611 7.2968 7.7114 7.7207 7.9297 7.9505 9.6549 9.6561 10.5211 10.5297 10.5914 10.5973 10.8800 10.8819 k =-0.1651 0.2342 0.7969 ( 4571 PWs) bands (ev): -4.3764 -4.3761 -4.3444 -4.3435 -3.9651 -3.9649 -3.2832 -3.2818 0.3921 0.3929 0.4253 0.4278 0.8307 0.8324 2.5967 2.5979 3.0173 3.0214 3.6137 3.6210 4.2032 4.2075 4.6369 4.6457 4.8288 4.8414 4.9129 4.9195 5.0859 5.1043 5.3624 5.3852 6.7151 6.7178 6.7946 6.8328 7.2437 7.2855 7.6802 7.6874 7.9006 7.9266 9.7138 9.7154 10.4822 10.4900 10.5653 10.5751 10.8752 10.8766 k =-0.1733 0.2458 0.7827 ( 4575 PWs) bands (ev): -4.4023 -4.4019 -4.3676 -4.3667 -3.9531 -3.9530 -3.2524 -3.2506 0.3906 0.3939 0.4678 0.4686 0.8818 0.8837 2.6207 2.6222 2.9924 2.9967 3.6720 3.6801 4.1375 4.1419 4.6031 4.6130 4.7850 4.8022 4.8795 4.8897 5.0802 5.0998 5.3571 5.3813 6.6964 6.6992 6.7929 6.8371 7.2281 7.2765 7.6514 7.6575 7.8722 7.9032 9.7767 9.7788 10.3779 10.3866 10.5968 10.6060 10.8710 10.8719 k =-0.1814 0.2574 0.7685 ( 4579 PWs) bands (ev): -4.4274 -4.4270 -4.3898 -4.3888 -3.9458 -3.9457 -3.2163 -3.2141 0.3558 0.3594 0.5421 0.5427 0.9359 0.9380 2.6472 2.6489 2.9686 2.9729 3.7273 3.7366 4.0747 4.0791 4.5647 4.5754 4.7378 4.7569 4.8492 4.8616 5.0747 5.0953 5.3522 5.3774 6.6767 6.6798 6.7892 6.8394 7.2136 7.2691 7.6253 7.6324 7.8451 7.8809 9.8429 9.8457 10.2683 10.2781 10.6257 10.6343 10.8679 10.8687 k =-0.1896 0.2689 0.7543 ( 4578 PWs) bands (ev): -4.4517 -4.4512 -4.4109 -4.4099 -3.9425 -3.9423 -3.1759 -3.1734 0.3185 0.3224 0.6180 0.6185 0.9916 0.9938 2.6758 2.6778 2.9465 2.9508 3.7737 3.7846 4.0200 4.0243 4.5199 4.5306 4.6917 4.7105 4.8209 4.8342 5.0693 5.0906 5.3480 5.3740 6.6561 6.6600 6.7841 6.8400 7.1996 7.2620 7.6030 7.6126 7.8197 7.8600 9.9113 9.9150 10.1571 10.1682 10.6497 10.6578 10.8662 10.8681 k =-0.1978 0.2805 0.7401 ( 4574 PWs) bands (ev): -4.4748 -4.4744 -4.4309 -4.4299 -3.9424 -3.9421 -3.1323 -3.1294 0.2797 0.2840 0.6949 0.6954 1.0480 1.0503 2.7060 2.7083 2.9266 2.9308 3.7972 3.8094 3.9871 3.9905 4.4679 4.4775 4.6496 4.6666 4.7939 4.8073 5.0638 5.0857 5.3448 5.3709 6.6342 6.6395 6.7781 6.8389 7.1857 7.2541 7.5860 7.5984 7.7963 7.8407 9.9762 9.9823 10.0498 10.0631 10.6678 10.6757 10.8672 10.8706 k =-0.2059 0.2921 0.7260 ( 4578 PWs) bands (ev): -4.4966 -4.4962 -4.4498 -4.4487 -3.9447 -3.9442 -3.0866 -3.0834 0.2403 0.2449 0.7724 0.7730 1.1044 1.1067 2.7371 2.7396 2.9096 2.9136 3.7812 3.7926 3.9915 3.9941 4.4097 4.4176 4.6124 4.6268 4.7681 4.7814 5.0581 5.0805 5.3425 5.3685 6.6110 6.6185 6.7717 6.8366 7.1715 7.2444 7.5750 7.5897 7.7749 7.8230 9.9278 9.9368 10.0649 10.0658 10.6801 10.6879 10.8717 10.8769 k =-0.2141 0.3037 0.7118 ( 4575 PWs) bands (ev): -4.5172 -4.5168 -4.4675 -4.4664 -3.9487 -3.9482 -3.0398 -3.0363 0.2009 0.2058 0.8500 0.8506 1.1600 1.1623 2.7675 2.7706 2.8970 2.9005 3.7365 3.7467 4.0172 4.0214 4.3497 4.3560 4.5790 4.5911 4.7440 4.7570 5.0522 5.0749 5.3413 5.3667 6.5869 6.5967 6.7655 6.8337 7.1568 7.2321 7.5707 7.5866 7.7556 7.8069 9.8201 9.8311 10.1343 10.1377 10.6868 10.6951 10.8702 10.8725 k =-0.2223 0.3153 0.6976 ( 4579 PWs) bands (ev): -4.5363 -4.5359 -4.4839 -4.4828 -3.9539 -3.9533 -2.9928 -2.9891 0.1619 0.1672 0.9271 0.9279 1.2142 1.2166 2.7941 2.7981 2.8916 2.8945 3.6812 3.6910 4.0393 4.0449 4.2963 4.3014 4.5487 4.5592 4.7221 4.7347 5.0461 5.0689 5.3411 5.3655 6.5620 6.5742 6.7599 6.8307 7.1415 7.2171 7.5727 7.5888 7.7383 7.7922 9.7138 9.7256 10.2049 10.2095 10.6888 10.6975 10.8084 10.8105 k =-0.2305 0.3269 0.6834 ( 4573 PWs) bands (ev): -4.5539 -4.5535 -4.4990 -4.4980 -3.9597 -3.9590 -2.9466 -2.9426 0.1239 0.1295 1.0032 1.0041 1.2665 1.2689 2.8106 2.8160 2.8992 2.9022 3.6233 3.6331 4.0371 4.0430 4.2629 4.2683 4.5220 4.5316 4.7028 4.7148 5.0398 5.0627 5.3420 5.3650 6.5369 6.5511 6.7552 6.8281 7.1260 7.1998 7.5803 7.5958 7.7228 7.7791 9.6112 9.6233 10.2726 10.2782 10.6844 10.6931 10.7537 10.7562 k =-0.2386 0.3385 0.6693 ( 4581 PWs) bands (ev): -4.5700 -4.5696 -4.5129 -4.5118 -3.9659 -3.9651 -2.9019 -2.8976 0.0873 0.0933 1.0774 1.0785 1.3162 1.3185 2.8147 2.8209 2.9225 2.9261 3.5657 3.5757 4.0008 4.0058 4.2555 4.2625 4.5010 4.5105 4.6863 4.6975 5.0333 5.0562 5.3437 5.3651 6.5118 6.5277 6.7512 6.8261 7.1104 7.1809 7.5924 7.6068 7.7092 7.7672 9.5133 9.5255 10.3347 10.3412 10.6625 10.6673 10.7215 10.7254 k =-0.2468 0.3500 0.6551 ( 4579 PWs) bands (ev): -4.5844 -4.5841 -4.5254 -4.5243 -3.9720 -3.9712 -2.8595 -2.8550 0.0527 0.0590 1.1491 1.1504 1.3627 1.3650 2.8125 2.8187 2.9559 2.9596 3.5098 3.5202 3.9419 3.9459 4.2592 4.2681 4.4894 4.4995 4.6725 4.6829 5.0267 5.0496 5.3462 5.3657 6.4876 6.5045 6.7482 6.8250 7.0954 7.1612 7.6076 7.6211 7.6973 7.7568 9.4211 9.4332 10.3885 10.3958 10.6207 10.6227 10.7136 10.7200 k =-0.2550 0.3616 0.6409 ( 4572 PWs) bands (ev): -4.5973 -4.5970 -4.5364 -4.5354 -3.9779 -3.9771 -2.8201 -2.8153 0.0206 0.0271 1.2171 1.2186 1.4055 1.4077 2.8085 2.8146 2.9941 2.9978 3.4566 3.4675 3.8739 3.8771 4.2586 4.2688 4.4903 4.5012 4.6612 4.6707 5.0201 5.0430 5.3494 5.3667 6.4646 6.4818 6.7459 6.8248 7.0814 7.1413 7.6244 7.6379 7.6874 7.7478 9.3357 9.3474 10.4320 10.4398 10.5764 10.5779 10.7146 10.7217 k =-0.2631 0.3732 0.6267 ( 4576 PWs) bands (ev): -4.6085 -4.6082 -4.5461 -4.5451 -3.9833 -3.9825 -2.7844 -2.7793 -0.0086 -0.0017 1.2805 1.2822 1.4439 1.4460 2.8047 2.8108 3.0348 3.0384 3.4069 3.4184 3.8036 3.8063 4.2493 4.2600 4.5029 4.5143 4.6523 4.6608 5.0137 5.0365 5.3530 5.3681 6.4435 6.4602 6.7443 6.8254 7.0687 7.1219 7.6405 7.6561 7.6799 7.7406 9.2581 9.2691 10.4640 10.4723 10.5361 10.5377 10.7189 10.7259 k =-0.2713 0.3848 0.6126 ( 4573 PWs) bands (ev): -4.6180 -4.6178 -4.5543 -4.5533 -3.9882 -3.9872 -2.7529 -2.7477 -0.0342 -0.0272 1.3378 1.3398 1.4773 1.4792 2.8017 2.8078 3.0768 3.0803 3.3617 3.3739 3.7345 3.7368 4.2338 4.2444 4.5222 4.5338 4.6454 4.6528 5.0076 5.0304 5.3568 5.3696 6.4248 6.4403 6.7434 6.8267 7.0578 7.1036 7.6521 7.6732 7.6789 7.7356 9.1895 9.1995 10.4830 10.4891 10.5059 10.5069 10.7245 10.7308 k =-0.2795 0.3964 0.5984 ( 4581 PWs) bands (ev): -4.6258 -4.6256 -4.5611 -4.5600 -3.9922 -3.9913 -2.7263 -2.7209 -0.0560 -0.0487 1.3878 1.3901 1.5052 1.5070 2.7998 2.8058 3.1192 3.1225 3.3220 3.3349 3.6688 3.6710 4.2162 4.2266 4.5432 4.5547 4.6403 4.6466 5.0021 5.0249 5.3606 5.3710 6.4089 6.4226 6.7427 6.8282 7.0492 7.0868 7.6542 7.6810 7.6941 7.7333 9.1312 9.1398 10.4678 10.4693 10.5054 10.5131 10.7302 10.7356 k =-0.2876 0.4080 0.5842 ( 4585 PWs) bands (ev): -4.6319 -4.6317 -4.5664 -4.5653 -3.9955 -3.9946 -2.7050 -2.6994 -0.0734 -0.0660 1.4289 1.4315 1.5271 1.5287 2.7987 2.8048 3.1605 3.1636 3.2892 3.3026 3.6088 3.6109 4.1999 4.2099 4.5622 4.5734 4.6369 4.6419 4.9974 5.0202 5.3641 5.3722 6.3963 6.4078 6.7424 6.8299 7.0433 7.0721 7.6517 7.6874 7.7102 7.7344 9.0844 9.0913 10.4454 10.4473 10.5133 10.5216 10.7352 10.7395 k =-0.2958 0.4196 0.5700 ( 4578 PWs) bands (ev): -4.6362 -4.6361 -4.5702 -4.5691 -3.9979 -3.9969 -2.6895 -2.6838 -0.0861 -0.0786 1.4598 1.4627 1.5428 1.5442 2.7982 2.8044 3.1984 3.2010 3.2645 3.2779 3.5576 3.5598 4.1869 4.1966 4.5771 4.5878 4.6350 4.6386 4.9937 5.0166 5.3671 5.3730 6.3875 6.3965 6.7423 6.8315 7.0403 7.0599 7.6489 7.6908 7.7235 7.7374 9.0503 9.0552 10.4290 10.4310 10.5183 10.5267 10.7390 10.7423 k =-0.3040 0.4311 0.5559 ( 4576 PWs) bands (ev): -4.6388 -4.6388 -4.5724 -4.5714 -3.9994 -3.9984 -2.6801 -2.6743 -0.0939 -0.0862 1.4791 1.4822 1.5521 1.5534 2.7981 2.8043 3.2274 3.2297 3.2497 3.2615 3.5206 3.5231 4.1785 4.1881 4.5865 4.5966 4.6344 4.6365 4.9914 5.0143 5.3693 5.3733 6.3823 6.3892 6.7423 6.8325 7.0404 7.0503 7.6471 7.6921 7.7328 7.7398 9.0298 9.0325 10.4190 10.4210 10.5209 10.5294 10.7414 10.7438 k =-0.3121 0.4427 0.5417 ( 4578 PWs) bands (ev): -4.6397 -4.6396 -4.5732 -4.5721 -3.9998 -3.9989 -2.6769 -2.6711 -0.0965 -0.0888 1.4856 1.4888 1.5552 1.5564 2.7981 2.8043 3.2370 3.2449 3.2449 3.2536 3.5066 3.5092 4.1757 4.1852 4.5897 4.5996 4.6344 4.6356 4.9906 5.0135 5.3701 5.3733 6.3807 6.3866 6.7422 6.8329 7.0433 7.0442 7.6465 7.6923 7.7367 7.7402 9.0235 9.0243 10.4157 10.4177 10.5217 10.5302 10.7423 10.7443 k =-0.3121 0.4427 0.5417 ( 4578 PWs) bands (ev): -4.6397 -4.6396 -4.5732 -4.5721 -3.9998 -3.9989 -2.6769 -2.6711 -0.0965 -0.0888 1.4856 1.4888 1.5552 1.5564 2.7981 2.8043 3.2370 3.2449 3.2449 3.2536 3.5066 3.5092 4.1757 4.1852 4.5897 4.5996 4.6344 4.6356 4.9906 5.0135 5.3701 5.3733 6.3807 6.3866 6.7422 6.8329 7.0433 7.0442 7.6465 7.6923 7.7367 7.7402 9.0235 9.0243 10.4157 10.4177 10.5217 10.5302 10.7423 10.7443 k =-0.3041 0.4314 0.5278 ( 4578 PWs) bands (ev): -4.6733 -4.6732 -4.5283 -4.5272 -4.0023 -4.0012 -2.6748 -2.6689 -0.0918 -0.0840 1.4153 1.4185 1.6052 1.6067 2.7579 2.7641 3.2211 3.2350 3.2455 3.2489 3.4696 3.4727 4.1274 4.1361 4.6240 4.6311 4.6502 4.6526 5.0031 5.0253 5.3731 5.3735 6.3987 6.4060 6.7540 6.8440 7.0427 7.0442 7.6570 7.7029 7.7551 7.7570 9.0482 9.0490 10.5002 10.5017 10.5270 10.5339 10.7355 10.7372 k =-0.2961 0.4200 0.5139 ( 4578 PWs) bands (ev): -4.7151 -4.7151 -4.4818 -4.4807 -3.9938 -3.9927 -2.6730 -2.6670 -0.0909 -0.0829 1.3448 1.3481 1.6515 1.6531 2.7205 2.7268 3.2047 3.2190 3.2511 3.2547 3.4345 3.4381 4.0843 4.0921 4.6546 4.6573 4.6655 4.6788 5.0138 5.0352 5.3732 5.3758 6.4166 6.4254 6.7648 6.8533 7.0445 7.0481 7.6646 7.7093 7.7711 7.7718 9.0750 9.0758 10.5145 10.5197 10.5858 10.5874 10.7074 10.7117 k =-0.2881 0.4087 0.5000 ( 4570 PWs) bands (ev): -4.7634 -4.7633 -4.4339 -4.4327 -3.9763 -3.9751 -2.6715 -2.6655 -0.0936 -0.0855 1.2744 1.2777 1.6937 1.6954 2.6865 2.6931 3.1882 3.2024 3.2590 3.2631 3.4021 3.4063 4.0481 4.0549 4.6712 4.6763 4.6944 4.7113 5.0225 5.0428 5.3726 5.3784 6.4345 6.4451 6.7746 6.8607 7.0495 7.0551 7.6690 7.7115 7.7842 7.7843 9.1041 9.1049 10.4914 10.4957 10.6481 10.6524 10.6924 10.6953 k =-0.2801 0.3973 0.4861 ( 4562 PWs) bands (ev): -4.8162 -4.8161 -4.3845 -4.3832 -3.9516 -3.9504 -2.6704 -2.6643 -0.0998 -0.0917 1.2041 1.2074 1.7317 1.7333 2.6566 2.6636 3.1710 3.1850 3.2668 3.2716 3.3732 3.3781 4.0206 4.0263 4.6854 4.6893 4.7284 4.7451 5.0290 5.0481 5.3718 5.3808 6.4524 6.4650 6.7832 6.8660 7.0578 7.0652 7.6702 7.7094 7.7937 7.7942 9.1353 9.1362 10.4622 10.4659 10.6157 10.6225 10.7693 10.7703 k =-0.2721 0.3860 0.4722 ( 4566 PWs) bands (ev): -4.8719 -4.8719 -4.3336 -4.3324 -3.9213 -3.9200 -2.6696 -2.6634 -0.1093 -0.1013 1.1340 1.1373 1.7652 1.7665 2.6315 2.6390 3.1527 3.1661 3.2722 3.2777 3.3487 3.3544 4.0039 4.0084 4.6983 4.7009 4.7621 4.7787 5.0329 5.0506 5.3709 5.3829 6.4702 6.4849 6.7905 6.8690 7.0693 7.0782 7.6686 7.7030 7.7999 7.8004 9.1687 9.1697 10.4316 10.4349 10.5733 10.5803 10.8574 10.8582 k =-0.2641 0.3746 0.4584 ( 4562 PWs) bands (ev): -4.9295 -4.9295 -4.2815 -4.2801 -3.8865 -3.8852 -2.6692 -2.6630 -0.1221 -0.1142 1.0641 1.0674 1.7940 1.7949 2.6118 2.6198 3.1327 3.1453 3.2727 3.2790 3.3292 3.3360 3.9997 4.0028 4.7100 4.7112 4.7953 4.8117 5.0341 5.0503 5.3699 5.3849 6.4879 6.5048 6.7964 6.8696 7.0840 7.0942 7.6644 7.6927 7.8027 7.8030 9.2042 9.2053 10.4030 10.4061 10.5338 10.5404 10.9465 10.9472 k =-0.2561 0.3633 0.4445 ( 4556 PWs) bands (ev): -4.9880 -4.9879 -4.2280 -4.2267 -3.8483 -3.8469 -2.6691 -2.6629 -0.1378 -0.1301 0.9945 0.9979 1.8180 1.8184 2.5982 2.6068 3.1108 3.1226 3.2668 3.2742 3.3153 3.3231 4.0089 4.0107 4.7201 4.7203 4.8276 4.8435 5.0322 5.0468 5.3689 5.3867 6.5056 6.5249 6.8005 6.8673 7.1020 7.1131 7.6582 7.6792 7.8018 7.8020 9.2418 9.2431 10.3790 10.3819 10.4995 10.5055 11.0353 11.0359 k =-0.2481 0.3519 0.4306 ( 4556 PWs) bands (ev): -5.0466 -5.0466 -4.1734 -4.1720 -3.8072 -3.8058 -2.6694 -2.6632 -0.1563 -0.1489 0.9253 0.9286 1.8370 1.8370 2.5911 2.6000 3.0873 3.0981 3.2543 3.2626 3.3067 3.3154 4.0313 4.0319 4.7272 4.7289 4.8588 4.8740 5.0269 5.0398 5.3680 5.3882 6.5231 6.5451 6.8026 6.8621 7.1231 7.1349 7.6507 7.6632 7.7970 7.7981 9.2814 9.2829 10.3611 10.3641 10.4719 10.4769 11.1229 11.1235 k =-0.2401 0.3406 0.4167 ( 4572 PWs) bands (ev): -5.1051 -5.1050 -4.1175 -4.1161 -3.7639 -3.7624 -2.6701 -2.6639 -0.1774 -0.1701 0.8565 0.8598 1.8507 1.8512 2.5905 2.5997 3.0626 3.0726 3.2358 3.2450 3.3032 3.3126 4.0653 4.0658 4.7324 4.7355 4.8887 4.9028 5.0179 5.0290 5.3673 5.3895 6.5406 6.5652 6.8024 6.8538 7.1473 7.1595 7.6426 7.6456 7.7892 7.7914 9.3228 9.3246 10.3505 10.3535 10.4518 10.4555 11.2083 11.2089 k =-0.2321 0.3292 0.4028 ( 4574 PWs) bands (ev): -5.1628 -5.1628 -4.0607 -4.0592 -3.7187 -3.7172 -2.6712 -2.6650 -0.2006 -0.1937 0.7881 0.7915 1.8601 1.8610 2.5962 2.6054 3.0374 3.0467 3.2129 3.2229 3.3041 3.3143 4.1091 4.1104 4.7354 4.7399 4.9172 4.9295 5.0049 5.0146 5.3669 5.3906 6.5578 6.5854 6.7997 6.8423 7.1748 7.1870 7.6275 7.6349 7.7790 7.7825 9.3661 9.3681 10.3476 10.3506 10.4395 10.4419 11.2900 11.2908 k =-0.2241 0.3179 0.3889 ( 4582 PWs) bands (ev): -5.2196 -5.2196 -4.0028 -4.0012 -3.6721 -3.6706 -2.6726 -2.6665 -0.2259 -0.2193 0.7203 0.7237 1.8656 1.8668 2.6074 2.6163 3.0123 3.0211 3.1874 3.1982 3.3091 3.3199 4.1610 4.1630 4.7358 4.7417 4.9438 4.9528 4.9880 4.9972 5.3669 5.3913 6.5749 6.6055 6.7941 6.8279 7.2053 7.2172 7.6100 7.6283 7.7672 7.7722 9.4112 9.4134 10.3526 10.3555 10.4351 10.4360 11.3661 11.3672 k =-0.2161 0.3065 0.3750 ( 4586 PWs) bands (ev): -5.2753 -5.2753 -3.9440 -3.9424 -3.6243 -3.6227 -2.6744 -2.6683 -0.2529 -0.2467 0.6531 0.6564 1.8680 1.8693 2.6229 2.6310 2.9878 2.9962 3.1615 3.1731 3.3177 3.3288 4.2192 4.2216 4.7335 4.7405 4.9597 4.9599 4.9755 4.9894 5.3673 5.3918 6.5915 6.6256 6.7855 6.8109 7.2388 7.2500 7.5944 7.6235 7.7548 7.7615 9.4579 9.4603 10.3650 10.3677 10.4380 10.4384 11.4334 11.4350 k =-0.2081 0.2951 0.3611 ( 4582 PWs) bands (ev): -5.3297 -5.3296 -3.8844 -3.8828 -3.5756 -3.5740 -2.6765 -2.6705 -0.2814 -0.2755 0.5864 0.5898 1.8681 1.8695 2.6407 2.6478 2.9644 2.9724 3.1376 3.1501 3.3293 3.3407 4.2820 4.2846 4.7281 4.7359 4.9365 4.9365 4.9956 5.0054 5.3680 5.3919 6.6074 6.6456 6.7742 6.7922 7.2751 7.2852 7.5816 7.6211 7.7429 7.7515 9.5061 9.5088 10.3841 10.3864 10.4475 10.4494 11.3457 11.3572 k =-0.2001 0.2838 0.3472 ( 4586 PWs) bands (ev): -5.3826 -5.3825 -3.8241 -3.8224 -3.5262 -3.5246 -2.6789 -2.6730 -0.3112 -0.3056 0.5205 0.5238 1.8669 1.8682 2.6585 2.6643 2.9423 2.9500 3.1180 3.1315 3.3438 3.3553 4.3476 4.3503 4.7194 4.7278 4.9036 4.9048 5.0174 5.0241 5.3691 5.3917 6.6217 6.6650 6.7603 6.7730 7.3141 7.3227 7.5725 7.6215 7.7325 7.7433 9.5557 9.5586 10.4085 10.4103 10.4642 10.4675 11.2013 11.2135 k =-0.1921 0.2724 0.3333 ( 4582 PWs) bands (ev): -5.4339 -5.4338 -3.7631 -3.7615 -3.4763 -3.4747 -2.6816 -2.6758 -0.3418 -0.3366 0.4552 0.4585 1.8650 1.8662 2.6735 2.6777 2.9218 2.9293 3.1056 3.1201 3.3607 3.3722 4.4149 4.4175 4.7071 4.7159 4.8651 4.8679 5.0379 5.0417 5.3705 5.3912 6.6332 6.6833 6.7449 6.7554 7.3556 7.3622 7.5679 7.6251 7.7246 7.7380 9.6066 9.6097 10.4360 10.4368 10.4878 10.4924 11.0592 11.0724 k =-0.1841 0.2611 0.3195 ( 4588 PWs) bands (ev): -5.4835 -5.4835 -3.7017 -3.7000 -3.4262 -3.4245 -2.6846 -2.6789 -0.3732 -0.3684 0.3906 0.3939 1.8633 1.8642 2.6827 2.6853 2.9032 2.9105 3.1030 3.1183 3.3797 3.3912 4.4824 4.4847 4.6911 4.6999 4.8218 4.8264 5.0568 5.0580 5.3720 5.3903 6.6388 6.6966 6.7320 6.7429 7.3992 7.4033 7.5681 7.6321 7.7203 7.7366 9.6587 9.6619 10.4610 10.4614 10.5176 10.5235 10.9251 10.9394 k =-0.1761 0.2497 0.3056 ( 4586 PWs) bands (ev): -5.5313 -5.5313 -3.6400 -3.6383 -3.3760 -3.3743 -2.6878 -2.6823 -0.4052 -0.4007 0.3269 0.3301 1.8622 1.8629 2.6842 2.6855 2.8865 2.8936 3.1118 3.1276 3.4006 3.4119 4.5484 4.5501 4.6712 4.6800 4.7752 4.7816 5.0729 5.0742 5.3736 5.3892 6.6354 6.6918 6.7353 6.7392 7.4446 7.4457 7.5736 7.6426 7.7205 7.7401 9.7118 9.7151 10.4703 10.4718 10.5533 10.5603 10.8122 10.8276 k =-0.1681 0.2384 0.2917 ( 4582 PWs) bands (ev): -5.5774 -5.5773 -3.5780 -3.5762 -3.3259 -3.3242 -2.6911 -2.6858 -0.4374 -0.4332 0.2640 0.2672 1.8625 1.8628 2.6774 2.6779 2.8720 2.8789 3.1320 3.1477 3.4228 3.4340 4.6067 4.6080 4.6475 4.6570 4.7303 4.7389 5.0865 5.0903 5.3753 5.3880 6.6232 6.6735 6.7447 6.7504 7.4888 7.4912 7.5844 7.6568 7.7259 7.7493 9.7658 9.7690 10.4390 10.4395 10.5941 10.6020 10.7484 10.7625 k =-0.1601 0.2270 0.2778 ( 4582 PWs) bands (ev): -5.6215 -5.6215 -3.5159 -3.5142 -3.2762 -3.2744 -2.6947 -2.6896 -0.4697 -0.4659 0.2021 0.2052 1.8645 1.8645 2.6636 2.6636 2.8597 2.8665 3.1621 3.1772 3.4462 3.4570 4.6173 4.6194 4.6288 4.6375 4.7207 4.7284 5.0991 5.1049 5.3769 5.3866 6.6057 6.6519 6.7558 6.7673 7.5321 7.5385 7.6006 7.6747 7.7375 7.7649 9.8204 9.8237 10.3517 10.3545 10.6390 10.6472 10.7463 10.7564 k =-0.1521 0.2157 0.2639 ( 4586 PWs) bands (ev): -5.6637 -5.6637 -3.4540 -3.4522 -3.2270 -3.2252 -2.6984 -2.6935 -0.5018 -0.4984 0.1411 0.1442 1.8681 1.8685 2.6443 2.6444 2.8498 2.8563 3.1994 3.2136 3.4701 3.4806 4.5764 4.5817 4.5961 4.6033 4.7689 4.7725 5.1107 5.1183 5.3785 5.3854 6.5861 6.6293 6.7698 6.7840 7.5753 7.5856 7.6222 7.6966 7.7559 7.7872 9.8755 9.8788 10.2351 10.2404 10.6835 10.6902 10.7786 10.7851 k =-0.1441 0.2043 0.2500 ( 4589 PWs) bands (ev): -5.7040 -5.7040 -3.3923 -3.3905 -3.1785 -3.1767 -2.7022 -2.6974 -0.5338 -0.5306 0.0813 0.0843 1.8742 1.8749 2.6217 2.6219 2.8423 2.8487 3.2414 3.2545 3.4941 3.5041 4.5193 4.5262 4.5608 4.5676 4.8279 4.8295 5.1214 5.1305 5.3800 5.3842 6.5658 6.6065 6.7847 6.7999 7.6180 7.6315 7.6491 7.7223 7.7818 7.8164 9.9308 9.9340 10.1098 10.1168 10.6721 10.6775 10.7827 10.7934 k =-0.1361 0.1930 0.2361 ( 4593 PWs) bands (ev): -5.7422 -5.7422 -3.3311 -3.3293 -3.1309 -3.1291 -2.7060 -2.7015 -0.5652 -0.5623 0.0226 0.0255 1.8828 1.8838 2.5972 2.5974 2.8372 2.8435 3.2857 3.2974 3.5176 3.5269 4.4569 4.4642 4.5256 4.5316 4.8868 4.8869 5.1312 5.1416 5.3816 5.3834 6.5457 6.5837 6.7998 6.8146 7.6602 7.6755 7.6811 7.7521 7.8154 7.8518 9.9826 9.9831 9.9907 9.9950 10.5527 10.5596 10.8220 10.8350 k =-0.1281 0.1816 0.2222 ( 4591 PWs) bands (ev): -5.7784 -5.7784 -3.2705 -3.2688 -3.0844 -3.0827 -2.7099 -2.7056 -0.5960 -0.5934 -0.0349 -0.0320 1.8941 1.8956 2.5718 2.5721 2.8347 2.8408 3.3298 3.3400 3.5398 3.5484 4.3936 4.4009 4.4896 4.4951 4.9424 4.9440 5.1402 5.1517 5.3829 5.3832 6.5262 6.5611 6.8144 6.8280 7.7021 7.7175 7.7183 7.7859 7.8563 7.8927 9.8607 9.8691 10.0417 10.0445 10.4223 10.4288 10.8814 10.8947 k =-0.1201 0.1703 0.2083 ( 4589 PWs) bands (ev): -5.8125 -5.8125 -3.2109 -3.2091 -3.0392 -3.0375 -2.7138 -2.7097 -0.6260 -0.6237 -0.0909 -0.0880 1.9084 1.9102 2.5464 2.5467 2.8348 2.8408 3.3712 3.3798 3.5598 3.5676 4.3323 4.3391 4.4536 4.4588 4.9952 4.9985 5.1483 5.1607 5.3829 5.3850 6.5071 6.5388 6.8280 6.8397 7.7435 7.7579 7.7608 7.8238 7.9030 7.9378 9.7421 9.7511 10.0963 10.0989 10.2945 10.3005 10.9459 10.9595 k =-0.1120 0.1589 0.1945 ( 4593 PWs) bands (ev): -5.8445 -5.8445 -3.1525 -3.1507 -2.9956 -2.9939 -2.7175 -2.7137 -0.6551 -0.6531 -0.1453 -0.1425 1.9257 1.9278 2.5215 2.5218 2.8375 2.8433 3.4072 3.4140 3.5768 3.5836 4.2756 4.2817 4.4188 4.4238 5.0450 5.0502 5.1557 5.1689 5.3835 5.3871 6.4884 6.5167 6.8403 6.8498 7.7847 7.7975 7.8083 7.8657 7.9536 7.9857 9.6295 9.6388 10.1499 10.1500 10.1739 10.1772 11.0118 11.0224 k =-0.1040 0.1476 0.1806 ( 4589 PWs) bands (ev): -5.8744 -5.8744 -3.0955 -3.0937 -2.9537 -2.9520 -2.7212 -2.7176 -0.6831 -0.6813 -0.1979 -0.1953 1.9459 1.9484 2.4974 2.4978 2.8428 2.8484 3.4346 3.4393 3.5896 3.5954 4.2268 4.2318 4.3863 4.3913 5.0915 5.0988 5.1622 5.1763 5.3847 5.3895 6.4700 6.4947 6.8512 6.8584 7.8258 7.8367 7.8600 7.9115 8.0064 8.0354 9.5239 9.5334 10.0526 10.0592 10.2030 10.2059 11.0493 11.0591 k =-0.0960 0.1362 0.1667 ( 4589 PWs) bands (ev): -5.9022 -5.9021 -3.0402 -3.0385 -2.9137 -2.9121 -2.7248 -2.7215 -0.7098 -0.7082 -0.2486 -0.2461 1.9690 1.9719 2.4745 2.4750 2.8506 2.8561 3.4499 3.4524 3.5973 3.6019 4.1891 4.1929 4.3575 4.3626 5.1338 5.1443 5.1680 5.1837 5.3866 5.3923 6.4518 6.4728 6.8604 6.8653 7.8665 7.8751 7.9153 7.9608 8.0601 8.0856 9.4264 9.4360 9.9412 9.9477 10.2542 10.2568 11.0624 11.0752 k =-0.0880 0.1249 0.1528 ( 4589 PWs) bands (ev): -5.9277 -5.9277 -2.9871 -2.9854 -2.8758 -2.8743 -2.7282 -2.7251 -0.7352 -0.7338 -0.2972 -0.2948 1.9951 1.9982 2.4531 2.4537 2.8609 2.8663 3.4502 3.4506 3.5989 3.6023 4.1653 4.1677 4.3333 4.3386 5.1683 5.1728 5.1868 5.1949 5.3890 5.3954 6.4336 6.4509 6.8679 6.8708 7.9062 7.9124 7.9736 8.0131 8.1137 8.1355 9.3380 9.3476 9.8363 9.8429 10.3035 10.3059 11.0538 11.0695 k =-0.0800 0.1135 0.1389 ( 4589 PWs) bands (ev): -5.9512 -5.9511 -2.9364 -2.9348 -2.8403 -2.8389 -2.7314 -2.7286 -0.7590 -0.7578 -0.3432 -0.3410 2.0237 2.0272 2.4333 2.4341 2.8737 2.8790 3.4329 3.4344 3.5940 3.5961 4.1564 4.1575 4.3145 4.3201 5.1770 5.1836 5.2213 5.2259 5.3922 5.3989 6.4154 6.4290 6.8739 6.8749 7.9437 7.9475 8.0341 8.0678 8.1662 8.1843 9.2599 9.2692 9.7384 9.7452 10.3506 10.3529 11.0240 11.0418 k =-0.0720 0.1022 0.1250 ( 4587 PWs) bands (ev): -5.9724 -5.9724 -2.8885 -2.8871 -2.8074 -2.8061 -2.7344 -2.7319 -0.7810 -0.7800 -0.3865 -0.3844 2.0547 2.0585 2.4154 2.4163 2.8888 2.8939 3.4008 3.4038 3.5823 3.5832 4.1607 4.1610 4.3015 4.3073 5.1805 5.1890 5.2538 5.2619 5.3959 5.4027 6.3971 6.4073 6.8778 6.8784 7.9779 7.9794 8.0958 8.1242 8.2168 8.2313 9.1929 9.2017 9.6479 9.6550 10.3951 10.3973 10.9782 10.9971 k =-0.0640 0.0908 0.1111 ( 4595 PWs) bands (ev): -5.9914 -5.9914 -2.8440 -2.8426 -2.7773 -2.7760 -2.7371 -2.7349 -0.8013 -0.8005 -0.4268 -0.4248 2.0875 2.0916 2.3995 2.4006 2.9060 2.9109 3.3577 3.3615 3.5644 3.5645 4.1750 4.1753 4.2940 4.2998 5.1834 5.1920 5.2848 5.2946 5.4001 5.4067 6.3788 6.3859 6.8797 6.8814 8.0069 8.0074 8.1578 8.1811 8.2649 8.2760 9.1377 9.1459 9.5652 9.5725 10.4367 10.4387 10.9233 10.9424 k =-0.0560 0.0795 0.0972 ( 4595 PWs) bands (ev): -6.0082 -6.0082 -2.8032 -2.8020 -2.7501 -2.7489 -2.7395 -2.7376 -0.8196 -0.8189 -0.4635 -0.4618 2.1215 2.1259 2.3858 2.3872 2.9250 2.9297 3.3073 3.3117 3.5406 3.5415 4.1957 4.1962 4.2911 4.2967 5.1857 5.1939 5.3133 5.3240 5.4046 5.4110 6.3607 6.3650 6.8809 6.8833 8.0292 8.0312 8.2189 8.2375 8.3100 8.3180 9.0944 9.1018 9.4905 9.4980 10.4750 10.4770 10.8654 10.8840 k =-0.0480 0.0681 0.0833 ( 4591 PWs) bands (ev): -6.0228 -6.0228 -2.7665 -2.7657 -2.7415 -2.7401 -2.7260 -2.7249 -0.8358 -0.8352 -0.4965 -0.4949 2.1557 2.1603 2.3748 2.3764 2.9453 2.9498 3.2536 3.2581 3.5134 3.5149 4.2197 4.2201 4.2918 4.2970 5.1876 5.1950 5.3389 5.3497 5.4094 5.4153 6.3432 6.3453 6.8815 6.8842 8.0458 8.0488 8.2776 8.2919 8.3514 8.3568 9.0628 9.0691 9.4241 9.4317 10.5098 10.5117 10.8090 10.8264 k =-0.0400 0.0568 0.0694 ( 4587 PWs) bands (ev): -6.0351 -6.0351 -2.7444 -2.7425 -2.7343 -2.7328 -2.7052 -2.7043 -0.8497 -0.8492 -0.5252 -0.5239 2.1887 2.1934 2.3667 2.3686 2.9665 2.9707 3.1999 3.2043 3.4845 3.4863 4.2440 4.2443 4.2949 4.2996 5.1891 5.1956 5.3612 5.3715 5.4144 5.4197 6.3267 6.3270 6.8817 6.8845 8.0570 8.0603 8.3324 8.3429 8.3886 8.3919 9.0413 9.0466 9.3665 9.3739 10.5407 10.5426 10.7573 10.7729 k =-0.0320 0.0454 0.0556 ( 4585 PWs) bands (ev): -6.0452 -6.0452 -2.7454 -2.7441 -2.7076 -2.7066 -2.6879 -2.6871 -0.8613 -0.8609 -0.5493 -0.5482 2.2185 2.2230 2.3624 2.3644 2.9875 2.9913 3.1493 3.1534 3.4558 3.4577 4.2665 4.2666 4.2992 4.3032 5.1903 5.1957 5.3798 5.3889 5.4195 5.4243 6.3110 6.3117 6.8817 6.8843 8.0634 8.0665 8.3813 8.3886 8.4208 8.4226 9.0283 9.0324 9.3180 9.3250 10.5674 10.5694 10.7129 10.7259 k =-0.0240 0.0341 0.0417 ( 4573 PWs) bands (ev): -6.0531 -6.0531 -2.7465 -2.7455 -2.6865 -2.6857 -2.6740 -2.6734 -0.8704 -0.8701 -0.5685 -0.5676 2.2427 2.2467 2.3624 2.3642 3.0070 3.0104 3.1050 3.1085 3.4294 3.4313 4.2854 4.2855 4.3038 4.3069 5.1914 5.1956 5.3943 5.4013 5.4249 5.4292 6.2977 6.2990 6.8817 6.8839 8.0664 8.0690 8.4224 8.4271 8.4473 8.4481 9.0213 9.0244 9.2794 9.2854 10.5892 10.5916 10.6780 10.6876 k =-0.0160 0.0227 0.0278 ( 4577 PWs) bands (ev): -6.0587 -6.0587 -2.7472 -2.7466 -2.6715 -2.6710 -2.6635 -2.6632 -0.8769 -0.8768 -0.5824 -0.5818 2.2595 2.2625 2.3662 2.3675 3.0233 3.0260 3.0704 3.0732 3.4079 3.4094 4.2996 4.2996 4.3080 4.3101 5.1923 5.1951 5.4042 5.4087 5.4303 5.4337 6.2879 6.2891 6.8817 6.8832 8.0674 8.0692 8.4535 8.4560 8.4674 8.4676 9.0183 9.0204 9.2514 9.2558 10.6043 10.6075 10.6553 10.6605 k =-0.0080 0.0114 0.0139 ( 4577 PWs) bands (ev): -6.0621 -6.0621 -2.7476 -2.7473 -2.6629 -2.6628 -2.6565 -2.6564 -0.8809 -0.8808 -0.5908 -0.5905 2.2690 2.2705 2.3712 2.3718 3.0334 3.0352 3.0494 3.0513 3.3937 3.3945 4.3077 4.3079 4.3116 4.3125 5.1931 5.1946 5.4099 5.4121 5.4348 5.4368 6.2819 6.2826 6.8819 6.8826 8.0676 8.0686 8.4723 8.4732 8.4806 8.4808 9.0175 9.0185 9.2347 9.2370 10.6103 10.6134 10.6467 10.6478 k = 0.0000 0.0000 0.0000 ( 4581 PWs) bands (ev): -6.0632 -6.0632 -2.7477 -2.7477 -2.6603 -2.6603 -2.6539 -2.6539 -0.8822 -0.8822 -0.5935 -0.5935 2.2724 2.2724 2.3736 2.3736 3.0350 3.0350 3.0457 3.0457 3.3890 3.3890 4.3100 4.3100 4.3137 4.3137 5.1939 5.1939 5.4124 5.4124 5.4372 5.4372 6.2802 6.2802 6.8821 6.8821 8.0680 8.0680 8.4784 8.4784 8.4857 8.4857 9.0177 9.0177 9.2298 9.2298 10.6119 10.6119 10.6460 10.6460 k = 0.0000 0.0000 0.0000 ( 4581 PWs) bands (ev): -6.0632 -6.0632 -2.7477 -2.7477 -2.6603 -2.6603 -2.6539 -2.6539 -0.8822 -0.8822 -0.5935 -0.5935 2.2724 2.2724 2.3736 2.3736 3.0350 3.0350 3.0457 3.0457 3.3890 3.3890 4.3100 4.3100 4.3137 4.3137 5.1939 5.1939 5.4124 5.4124 5.4372 5.4372 6.2802 6.2802 6.8821 6.8821 8.0680 8.0680 8.4784 8.4784 8.4857 8.4857 9.0177 9.0177 9.2298 9.2298 10.6119 10.6119 10.6460 10.6460 k = 0.0161 0.0114 0.0000 ( 4573 PWs) bands (ev): -6.0621 -6.0621 -2.7545 -2.7545 -2.6604 -2.6604 -2.6541 -2.6541 -0.8752 -0.8752 -0.5943 -0.5943 2.2707 2.2707 2.3762 2.3762 3.0366 3.0366 3.0473 3.0473 3.3925 3.3925 4.3102 4.3102 4.3139 4.3139 5.1930 5.1930 5.4125 5.4125 5.4373 5.4373 6.2807 6.2807 6.8811 6.8811 8.0629 8.0629 8.4728 8.4728 8.4803 8.4803 9.0144 9.0144 9.2336 9.2336 10.6187 10.6187 10.6526 10.6526 k = 0.0323 0.0227 0.0000 ( 4581 PWs) bands (ev): -6.0586 -6.0586 -2.7748 -2.7748 -2.6610 -2.6610 -2.6547 -2.6547 -0.8544 -0.8544 -0.5970 -0.5970 2.2656 2.2656 2.3841 2.3841 3.0413 3.0413 3.0520 3.0520 3.4029 3.4029 4.3108 4.3108 4.3146 4.3146 5.1903 5.1903 5.4128 5.4128 5.4375 5.4375 6.2822 6.2822 6.8777 6.8777 8.0478 8.0478 8.4563 8.4563 8.4643 8.4643 9.0051 9.0051 9.2442 9.2442 10.6386 10.6386 10.6721 10.6721 k = 0.0484 0.0341 0.0000 ( 4589 PWs) bands (ev): -6.0529 -6.0529 -2.8076 -2.8076 -2.6620 -2.6620 -2.6557 -2.6557 -0.8210 -0.8210 -0.6012 -0.6012 2.2575 2.2575 2.3971 2.3971 3.0492 3.0492 3.0598 3.0598 3.4199 3.4199 4.3118 4.3118 4.3157 4.3157 5.1857 5.1857 5.4134 5.4134 5.4378 5.4378 6.2846 6.2846 6.8721 6.8721 8.0234 8.0234 8.4297 8.4297 8.4385 8.4385 8.9916 8.9916 9.2602 9.2602 10.6703 10.6703 10.7032 10.7032 k = 0.0645 0.0455 0.0000 ( 4597 PWs) bands (ev): -6.0448 -6.0448 -2.8515 -2.8515 -2.6633 -2.6633 -2.6571 -2.6571 -0.7762 -0.7762 -0.6071 -0.6071 2.2469 2.2469 2.4152 2.4152 3.0602 3.0602 3.0707 3.0707 3.4430 3.4430 4.3132 4.3132 4.3171 4.3171 5.1791 5.1791 5.4141 5.4141 5.4382 5.4382 6.2881 6.2881 6.8641 6.8641 7.9906 7.9906 8.3942 8.3942 8.4039 8.4039 8.9757 8.9757 9.2802 9.2802 10.7113 10.7113 10.7438 10.7438 k = 0.0806 0.0569 0.0000 ( 4597 PWs) bands (ev): -6.0345 -6.0345 -2.9050 -2.9050 -2.6650 -2.6650 -2.6588 -2.6588 -0.7219 -0.7219 -0.6145 -0.6145 2.2345 2.2345 2.4382 2.4382 3.0742 3.0742 3.0846 3.0846 3.4715 3.4715 4.3150 4.3150 4.3190 4.3190 5.1704 5.1704 5.4149 5.4149 5.4386 5.4386 6.2924 6.2924 6.8539 6.8539 7.9507 7.9507 8.3510 8.3510 8.3619 8.3619 8.9586 8.9586 9.3031 9.3031 10.7559 10.7559 10.7903 10.7903 k = 0.0968 0.0682 0.0000 ( 4605 PWs) bands (ev): -6.0218 -6.0218 -2.9664 -2.9664 -2.6670 -2.6670 -2.6609 -2.6609 -0.6597 -0.6597 -0.6232 -0.6232 2.2208 2.2208 2.4659 2.4659 3.0912 3.0912 3.1015 3.1015 3.5049 3.5049 4.3171 4.3171 4.3213 4.3213 5.1593 5.1593 5.4157 5.4157 5.4390 5.4390 6.2976 6.2976 6.8412 6.8412 7.9050 7.9050 8.3016 8.3016 8.3138 8.3138 8.9415 8.9415 9.3281 9.3281 10.7758 10.7758 10.8244 10.8244 k = 0.1129 0.0796 0.0000 ( 4597 PWs) bands (ev): -6.0069 -6.0069 -3.0344 -3.0344 -2.6693 -2.6693 -2.6634 -2.6634 -0.6337 -0.6337 -0.5908 -0.5908 2.2068 2.2068 2.4982 2.4982 3.1111 3.1111 3.1212 3.1212 3.5423 3.5423 4.3196 4.3196 4.3239 4.3239 5.1457 5.1457 5.4164 5.4164 5.4394 5.4394 6.3034 6.3034 6.8261 6.8261 7.8551 7.8551 8.2475 8.2475 8.2611 8.2611 8.9249 8.9249 9.3548 9.3548 10.7547 10.7547 10.8565 10.8565 k = 0.1290 0.0910 0.0000 ( 4593 PWs) bands (ev): -5.9897 -5.9897 -3.1076 -3.1076 -2.6720 -2.6720 -2.6661 -2.6661 -0.6448 -0.6448 -0.5176 -0.5176 2.1930 2.1930 2.5348 2.5348 3.1337 3.1337 3.1437 3.1437 3.5832 3.5832 4.3224 4.3224 4.3269 4.3269 5.1291 5.1291 5.4170 5.4170 5.4395 5.4395 6.3099 6.3099 6.8085 6.8085 7.8026 7.8026 8.1899 8.1899 8.2049 8.2049 8.9093 8.9093 9.3826 9.3826 10.7252 10.7252 10.8639 10.8639 k = 0.1452 0.1023 0.0000 ( 4593 PWs) bands (ev): -5.9702 -5.9702 -3.1848 -3.1848 -2.6748 -2.6748 -2.6691 -2.6691 -0.6569 -0.6569 -0.4410 -0.4410 2.1801 2.1801 2.5755 2.5755 3.1591 3.1591 3.1689 3.1689 3.6268 3.6268 4.3256 4.3256 4.3302 4.3302 5.1094 5.1094 5.4172 5.4172 5.4393 5.4393 6.3167 6.3167 6.7883 6.7883 7.7491 7.7491 8.1302 8.1302 8.1466 8.1466 8.8947 8.8947 9.4113 9.4113 10.6923 10.6923 10.7816 10.7816 k = 0.1613 0.1137 0.0000 ( 4589 PWs) bands (ev): -5.9484 -5.9484 -3.2652 -3.2652 -2.6779 -2.6779 -2.6723 -2.6723 -0.6698 -0.6698 -0.3622 -0.3622 2.1689 2.1689 2.6199 2.6199 3.1870 3.1870 3.1965 3.1965 3.6726 3.6726 4.3290 4.3290 4.3338 4.3338 5.0863 5.0863 5.4169 5.4169 5.4388 5.4388 6.3236 6.3236 6.7654 6.7654 7.6962 7.6962 8.0694 8.0694 8.0872 8.0872 8.8815 8.8815 9.4403 9.4403 10.6357 10.6357 10.6615 10.6615 k = 0.1774 0.1251 0.0000 ( 4601 PWs) bands (ev): -5.9245 -5.9245 -3.3479 -3.3479 -2.6812 -2.6812 -2.6758 -2.6758 -0.6833 -0.6833 -0.2825 -0.2825 2.1600 2.1600 2.6678 2.6678 3.2172 3.2172 3.2266 3.2266 3.7200 3.7200 4.3327 4.3327 4.3377 4.3377 5.0595 5.0595 5.4160 5.4160 5.4376 5.4376 6.3303 6.3303 6.7398 6.7398 7.6453 7.6453 8.0085 8.0085 8.0277 8.0277 8.8695 8.8695 9.4692 9.4692 10.5004 10.5004 10.6118 10.6118 k = 0.1935 0.1365 0.0000 ( 4593 PWs) bands (ev): -5.8982 -5.8982 -3.4322 -3.4322 -2.6846 -2.6846 -2.6793 -2.6793 -0.6973 -0.6973 -0.2027 -0.2027 2.1540 2.1540 2.7188 2.7188 3.2497 3.2497 3.2588 3.2588 3.7685 3.7685 4.3366 4.3366 4.3419 4.3419 5.0288 5.0288 5.4142 5.4142 5.4357 5.4357 6.3367 6.3367 6.7116 6.7116 7.5977 7.5977 7.9483 7.9483 7.9689 7.9689 8.8589 8.8589 9.4973 9.4973 10.3685 10.3685 10.4925 10.4925 k = 0.2097 0.1478 0.0000 ( 4601 PWs) bands (ev): -5.8698 -5.8698 -3.5177 -3.5177 -2.6882 -2.6882 -2.6831 -2.6831 -0.7115 -0.7115 -0.1239 -0.1239 2.1515 2.1515 2.7726 2.7726 3.2842 3.2842 3.2930 3.2930 3.8175 3.8175 4.3407 4.3407 4.3463 4.3463 4.9939 4.9939 5.4115 5.4115 5.4328 5.4328 6.3423 6.3423 6.6807 6.6807 7.5547 7.5547 7.8898 7.8898 7.9116 7.9116 8.8496 8.8496 9.5239 9.5239 10.2422 10.2422 10.3662 10.3662 k = 0.2258 0.1592 0.0000 ( 4597 PWs) bands (ev): -5.8391 -5.8391 -3.6038 -3.6038 -2.6918 -2.6918 -2.6869 -2.6869 -0.7259 -0.7259 -0.0469 -0.0469 2.1529 2.1529 2.8288 2.8288 3.3205 3.3205 3.3289 3.3289 3.8665 3.8665 4.3451 4.3451 4.3509 4.3509 4.9549 4.9549 5.4075 5.4075 5.4289 5.4289 6.3468 6.3468 6.6470 6.6470 7.5171 7.5171 7.8335 7.8335 7.8565 7.8565 8.8415 8.8415 9.5483 9.5483 10.1220 10.1220 10.2391 10.2391 k = 0.2419 0.1706 0.0000 ( 4593 PWs) bands (ev): -5.8063 -5.8063 -3.6902 -3.6902 -2.6955 -2.6955 -2.6907 -2.6907 -0.7402 -0.7402 0.0274 0.0274 2.1589 2.1589 2.8871 2.8871 3.3583 3.3583 3.3664 3.3664 3.9153 3.9153 4.3496 4.3496 4.3557 4.3557 4.9115 4.9115 5.4022 5.4022 5.4237 5.4237 6.3501 6.3501 6.6109 6.6109 7.4859 7.4859 7.7801 7.7801 7.8041 7.8041 8.8347 8.8347 9.5696 9.5696 10.0081 10.0081 10.1133 10.1133 k = 0.2581 0.1819 0.0000 ( 4593 PWs) bands (ev): -5.7712 -5.7712 -3.7765 -3.7765 -2.6991 -2.6991 -2.6946 -2.6946 -0.7544 -0.7544 0.0984 0.0984 2.1696 2.1696 2.9470 2.9470 3.3973 3.3973 3.4052 3.4052 3.9632 3.9632 4.3543 4.3543 4.3607 4.3607 4.8640 4.8640 5.3954 5.3954 5.4171 5.4171 6.3519 6.3519 6.5723 6.5723 7.4616 7.4616 7.7301 7.7301 7.7551 7.7551 8.8290 8.8290 9.5869 9.5869 9.9009 9.9009 9.9899 9.9899 k = 0.2742 0.1933 0.0000 ( 4593 PWs) bands (ev): -5.7341 -5.7341 -3.8625 -3.8625 -2.7028 -2.7028 -2.6985 -2.6985 -0.7682 -0.7682 0.1654 0.1654 2.1855 2.1855 3.0079 3.0079 3.4374 3.4374 3.4448 3.4448 4.0098 4.0098 4.3592 4.3592 4.3658 4.3658 4.8125 4.8125 5.3870 5.3870 5.4088 5.4088 6.3519 6.3519 6.5314 6.5314 7.4444 7.4444 7.6841 7.6841 7.7098 7.7098 8.8245 8.8245 9.5994 9.5994 9.8005 9.8005 9.8699 9.8699 k = 0.2903 0.2047 0.0000 ( 4593 PWs) bands (ev): -5.6948 -5.6948 -3.9479 -3.9479 -2.7063 -2.7063 -2.7022 -2.7022 -0.7816 -0.7816 0.2279 0.2279 2.2067 2.2067 3.0696 3.0696 3.4780 3.4780 3.4851 3.4851 4.0547 4.0547 4.3642 4.3642 4.3710 4.3710 4.7575 4.7575 5.3768 5.3768 5.3989 5.3989 6.3503 6.3503 6.4887 6.4887 7.4343 7.4343 7.6423 7.6423 7.6687 7.6687 8.8209 8.8209 9.6065 9.6065 9.7071 9.7071 9.7542 9.7542 k = 0.3065 0.2161 0.0000 ( 4577 PWs) bands (ev): -5.6535 -5.6535 -4.0325 -4.0325 -2.7098 -2.7098 -2.7059 -2.7059 -0.7945 -0.7945 0.2853 0.2853 2.2333 2.2333 3.1313 3.1313 3.5189 3.5189 3.5256 3.5256 4.0975 4.0975 4.3693 4.3693 4.3764 4.3764 4.6994 4.6994 5.3649 5.3649 5.3873 5.3873 6.3473 6.3473 6.4445 6.4445 7.4310 7.4310 7.6050 7.6050 7.6320 7.6320 8.8183 8.8183 9.6028 9.6028 9.6233 9.6233 9.6453 9.6453 k = 0.3226 0.2274 0.0000 ( 4577 PWs) bands (ev): -5.6101 -5.6101 -4.1162 -4.1162 -2.7131 -2.7131 -2.7094 -2.7094 -0.8067 -0.8067 0.3375 0.3375 2.2649 2.2649 3.1926 3.1926 3.5596 3.5596 3.5659 3.5659 4.1374 4.1374 4.3745 4.3745 4.3819 4.3819 4.6392 4.6392 5.3513 5.3513 5.3740 5.3740 6.3429 6.3429 6.3993 6.3993 7.4339 7.4339 7.5725 7.5725 7.5999 7.5999 8.8165 8.8165 9.5340 9.5340 9.5352 9.5352 9.5720 9.5720 k = 0.3387 0.2388 0.0000 ( 4576 PWs) bands (ev): -5.5648 -5.5648 -4.1986 -4.1986 -2.7162 -2.7162 -2.7128 -2.7128 -0.8181 -0.8181 0.3842 0.3842 2.3013 2.3013 3.2527 3.2527 3.5996 3.5996 3.6055 3.6055 4.1739 4.1739 4.3798 4.3798 4.3875 4.3875 4.5780 4.5780 5.3362 5.3362 5.3591 5.3591 6.3374 6.3374 6.3535 6.3535 7.4420 7.4420 7.5448 7.5448 7.5726 7.5726 8.8153 8.8153 9.4356 9.4356 9.4505 9.4505 9.4857 9.4857 k = 0.3548 0.2502 0.0000 ( 4576 PWs) bands (ev): -5.5177 -5.5177 -4.2796 -4.2796 -2.7192 -2.7192 -2.7159 -2.7159 -0.8287 -0.8287 0.4254 0.4254 2.3416 2.3416 3.3109 3.3109 3.6385 3.6385 3.6439 3.6439 4.2055 4.2055 4.3851 4.3851 4.3932 4.3932 4.5177 4.5177 5.3199 5.3199 5.3430 5.3430 6.3080 6.3080 6.3313 6.3313 7.4542 7.4542 7.5218 7.5218 7.5503 7.5503 8.8147 8.8147 9.3422 9.3422 9.3637 9.3637 9.4158 9.4158 k = 0.3710 0.2615 0.0000 ( 4576 PWs) bands (ev): -5.4687 -5.4687 -4.3591 -4.3591 -2.7218 -2.7218 -2.7188 -2.7188 -0.8384 -0.8384 0.4612 0.4612 2.3851 2.3851 3.3666 3.3666 3.6757 3.6757 3.6805 3.6805 4.2299 4.2299 4.3901 4.3901 4.3989 4.3989 4.4618 4.4618 5.3026 5.3026 5.3259 5.3259 6.2634 6.2634 6.3249 6.3249 7.4685 7.4685 7.5035 7.5035 7.5334 7.5334 8.8144 8.8144 9.2559 9.2559 9.2802 9.2802 9.3568 9.3568 k = 0.3871 0.2729 0.0000 ( 4576 PWs) bands (ev): -5.4182 -5.4182 -4.4367 -4.4367 -2.7243 -2.7243 -2.7214 -2.7214 -0.8471 -0.8471 0.4918 0.4918 2.4304 2.4304 3.4188 3.4188 3.7105 3.7105 3.7149 3.7149 4.2416 4.2416 4.3931 4.3931 4.4047 4.4047 4.4184 4.4184 5.2849 5.2849 5.3083 5.3083 6.2207 6.2207 6.3185 6.3185 7.4809 7.4809 7.4898 7.4898 7.5242 7.5242 8.8143 8.8143 9.1773 9.1773 9.2032 9.2032 9.3060 9.3060 k = 0.4032 0.2843 0.0000 ( 4572 PWs) bands (ev): -5.3663 -5.3663 -4.5122 -4.5122 -2.7264 -2.7264 -2.7238 -2.7238 -0.8547 -0.8547 0.5174 0.5174 2.4760 2.4760 3.4666 3.4666 3.7424 3.7424 3.7463 3.7463 4.2319 4.2319 4.3850 4.3850 4.4063 4.4063 4.4104 4.4104 5.2674 5.2674 5.2909 5.2909 6.1809 6.1809 6.3123 6.3123 7.4779 7.4779 7.4873 7.4873 7.5275 7.5275 8.8143 8.8143 9.1073 9.1073 9.1341 9.1341 9.2626 9.2626 k = 0.4194 0.2957 0.0000 ( 4568 PWs) bands (ev): -5.3135 -5.3135 -4.5851 -4.5851 -2.7283 -2.7283 -2.7258 -2.7258 -0.8613 -0.8613 0.5385 0.5385 2.5202 2.5202 3.5092 3.5092 3.7708 3.7708 3.7741 3.7741 4.2012 4.2012 4.3825 4.3825 4.4095 4.4095 4.4159 4.4159 5.2508 5.2508 5.2743 5.2743 6.1449 6.1449 6.3068 6.3068 7.4708 7.4708 7.4846 7.4846 7.5411 7.5411 8.8143 8.8143 9.0464 9.0464 9.0739 9.0739 9.2263 9.2263 k = 0.4355 0.3070 0.0000 ( 4576 PWs) bands (ev): -5.2605 -5.2605 -4.6545 -4.6545 -2.7298 -2.7298 -2.7275 -2.7275 -0.8667 -0.8667 0.5552 0.5552 2.5610 2.5610 3.5457 3.5457 3.7950 3.7950 3.7977 3.7977 4.1623 4.1623 4.3889 4.3889 4.4138 4.4138 4.4212 4.4212 5.2358 5.2358 5.2592 5.2592 6.1136 6.1136 6.3018 6.3018 7.4662 7.4662 7.4808 7.4808 7.5570 7.5570 8.8141 8.8141 8.9955 8.9955 9.0234 9.0234 9.1968 9.1968 k = 0.4516 0.3184 0.0000 ( 4564 PWs) bands (ev): -5.2087 -5.2087 -4.7192 -4.7192 -2.7310 -2.7310 -2.7288 -2.7288 -0.8710 -0.8710 0.5678 0.5678 2.5961 2.5961 3.5751 3.5751 3.8145 3.8145 3.8167 3.8167 4.1254 4.1254 4.3972 4.3972 4.4176 4.4176 4.4260 4.4260 5.2230 5.2230 5.2465 5.2465 6.0882 6.0882 6.2979 6.2979 7.4635 7.4635 7.4779 7.4779 7.5714 7.5714 8.8137 8.8137 8.9552 8.9552 8.9832 8.9832 9.1740 9.1740 k = 0.4677 0.3298 0.0000 ( 4564 PWs) bands (ev): -5.1611 -5.1611 -4.7760 -4.7760 -2.7319 -2.7319 -2.7298 -2.7298 -0.8740 -0.8740 0.5767 0.5767 2.6232 2.6232 3.5967 3.5967 3.8289 3.8289 3.8305 3.8305 4.0959 4.0959 4.4040 4.4040 4.4206 4.4206 4.4300 4.4300 5.2134 5.2134 5.2368 5.2368 6.0693 6.0693 6.2950 6.2950 7.4621 7.4621 7.4760 7.4760 7.5828 7.5828 8.8132 8.8132 8.9261 8.9261 8.9540 8.9540 9.1579 9.1579 k = 0.4839 0.3411 0.0000 ( 4576 PWs) bands (ev): -5.1241 -5.1241 -4.8185 -4.8185 -2.7324 -2.7324 -2.7304 -2.7304 -0.8759 -0.8759 0.5819 0.5819 2.6404 2.6404 3.6099 3.6099 3.8376 3.8376 3.8389 3.8389 4.0769 4.0769 4.4083 4.4083 4.4224 4.4224 4.4327 4.4327 5.2073 5.2073 5.2307 5.2307 6.0577 6.0577 6.2931 6.2931 7.4614 7.4614 7.4749 7.4749 7.5899 7.5899 8.8128 8.8128 8.9086 8.9086 8.9362 8.9362 9.1482 9.1482 k = 0.5000 0.3525 0.0000 ( 4608 PWs) bands (ev): -5.1092 -5.1092 -4.8352 -4.8352 -2.7326 -2.7326 -2.7306 -2.7306 -0.8765 -0.8765 0.5836 0.5836 2.6463 2.6463 3.6144 3.6144 3.8406 3.8406 3.8417 3.8417 4.0704 4.0704 4.4097 4.4097 4.4230 4.4230 4.4336 4.4336 5.2052 5.2052 5.2286 5.2286 6.0537 6.0537 6.2924 6.2924 7.4612 7.4612 7.4745 7.4745 7.5923 7.5923 8.8126 8.8126 8.9027 8.9027 8.9302 8.9302 9.1450 9.1450 k = 0.5000 0.3525 0.0000 ( 4608 PWs) bands (ev): -5.1092 -5.1092 -4.8352 -4.8352 -2.7326 -2.7326 -2.7306 -2.7306 -0.8765 -0.8765 0.5836 0.5836 2.6463 2.6463 3.6144 3.6144 3.8406 3.8406 3.8417 3.8417 4.0704 4.0704 4.4097 4.4097 4.4230 4.4230 4.4336 4.4336 5.2052 5.2052 5.2286 5.2286 6.0537 6.0537 6.2924 6.2924 7.4612 7.4612 7.4745 7.4745 7.5923 7.5923 8.8126 8.8126 8.9027 8.9027 8.9302 8.9302 9.1450 9.1450 k = 0.4918 0.3641 0.0142 ( 4602 PWs) bands (ev): -5.1082 -5.1081 -4.8344 -4.8343 -2.7380 -2.7379 -2.7314 -2.7311 -0.8712 -0.8711 0.5855 0.5859 2.6427 2.6429 3.6130 3.6135 3.8344 3.8373 3.8424 3.8427 4.0619 4.0669 4.4015 4.4108 4.4244 4.4302 4.4323 4.4414 5.2036 5.2049 5.2271 5.2288 6.0551 6.0557 6.2923 6.2970 7.4580 7.4584 7.4679 7.4777 7.5878 7.5977 8.8129 8.8199 8.9025 8.9083 8.9312 8.9355 9.1486 9.1489 k = 0.4837 0.3757 0.0284 ( 4600 PWs) bands (ev): -5.1051 -5.1050 -4.8317 -4.8317 -2.7564 -2.7563 -2.7311 -2.7305 -0.8555 -0.8553 0.5917 0.5924 2.6322 2.6327 3.6093 3.6104 3.8177 3.8232 3.8463 3.8468 4.0428 4.0521 4.3904 4.4022 4.4299 4.4422 4.4437 4.4536 5.1979 5.2006 5.2261 5.2292 6.0600 6.0612 6.2968 6.3062 7.4452 7.4505 7.4639 7.4755 7.5846 7.6025 8.8197 8.8340 8.9074 8.9205 8.9385 8.9481 9.1597 9.1603 k = 0.4755 0.3873 0.0425 ( 4598 PWs) bands (ev): -5.0999 -5.0997 -4.8273 -4.8273 -2.7863 -2.7862 -2.7304 -2.7295 -0.8302 -0.8299 0.6021 0.6032 2.6151 2.6158 3.6034 3.6051 3.7918 3.7995 3.8526 3.8532 4.0155 4.0278 4.3777 4.3895 4.4358 4.4503 4.4640 4.4757 5.1856 5.1898 5.2283 5.2326 6.0678 6.0696 6.3057 6.3199 7.4263 7.4386 7.4602 7.4698 7.5817 7.6050 8.8304 8.8504 8.9206 8.9413 8.9536 8.9692 9.1780 9.1791 k = 0.4673 0.3989 0.0567 ( 4590 PWs) bands (ev): -5.0926 -5.0924 -4.8212 -4.8211 -2.8265 -2.8264 -2.7294 -2.7282 -0.7966 -0.7962 0.6169 0.6183 2.5917 2.5926 3.5953 3.5976 3.7577 3.7673 3.8606 3.8615 3.9821 3.9962 4.3637 4.3750 4.4412 4.4560 4.4897 4.5037 5.1667 5.1721 5.2336 5.2392 6.0780 6.0804 6.3191 6.3381 7.4047 7.4227 7.4558 7.4628 7.5778 7.6046 8.8414 8.8625 8.9483 8.9716 8.9796 8.9999 9.2032 9.2049 k = 0.4592 0.4104 0.0709 ( 4586 PWs) bands (ev): -5.0832 -5.0830 -4.8134 -4.8133 -2.8758 -2.8756 -2.7280 -2.7265 -0.7562 -0.7557 0.6360 0.6377 2.5623 2.5635 3.5852 3.5881 3.7170 3.7280 3.8696 3.8708 3.9441 3.9590 4.3489 4.3593 4.4462 4.4608 4.5184 4.5344 5.1422 5.1486 5.2410 5.2480 6.0897 6.0927 6.3367 6.3607 7.3816 7.4039 7.4514 7.4559 7.5721 7.6011 8.8502 8.8684 8.9921 9.0113 9.0192 9.0406 9.2349 9.2372 k = 0.4510 0.4220 0.0851 ( 4582 PWs) bands (ev): -5.0717 -5.0714 -4.8040 -4.8038 -2.9326 -2.9324 -2.7263 -2.7245 -0.7106 -0.7099 0.6597 0.6616 2.5275 2.5288 3.5730 3.5766 3.6711 3.6831 3.8775 3.8801 3.9038 3.9176 4.3341 4.3433 4.4510 4.4651 4.5483 4.5661 5.1128 5.1200 5.2498 5.2581 6.1026 6.1060 6.3582 6.3871 7.3577 7.3832 7.4477 7.4497 7.5648 7.5949 8.8565 8.8708 9.0487 9.0604 9.0724 9.0916 9.2727 9.2755 k = 0.4428 0.4336 0.0992 ( 4578 PWs) bands (ev): -5.0582 -5.0579 -4.7929 -4.7927 -2.9956 -2.9954 -2.7243 -2.7222 -0.6613 -0.6604 0.6878 0.6900 2.4876 2.4892 3.5590 3.5633 3.6212 3.6339 3.8538 3.8701 3.8911 3.8913 4.3199 4.3280 4.4560 4.4693 4.5785 4.5979 5.0791 5.0868 5.2594 5.2691 6.1162 6.1197 6.3830 6.4168 7.3334 7.3612 7.4450 7.4455 7.5565 7.5872 8.8609 8.8719 9.1158 9.1198 9.1369 9.1525 9.3159 9.3191 k = 0.4347 0.4452 0.1134 ( 4578 PWs) bands (ev): -5.0426 -5.0422 -4.7803 -4.7800 -3.0635 -3.0633 -2.7220 -2.7196 -0.6099 -0.6087 0.7206 0.7230 2.4433 2.4450 3.5427 3.5483 3.5690 3.5817 3.8070 3.8227 3.8970 3.8974 4.3075 4.3142 4.4614 4.4737 4.6079 4.6289 5.0416 5.0496 5.2695 5.2804 6.1303 6.1338 6.4102 6.4489 7.3089 7.3382 7.4422 7.4454 7.5484 7.5791 8.8643 8.8726 9.1888 9.1918 9.2111 9.2230 9.3644 9.3677 k = 0.4265 0.4568 0.1276 ( 4570 PWs) bands (ev): -5.0250 -5.0246 -4.7662 -4.7660 -3.1352 -3.1350 -2.7195 -2.7168 -0.5575 -0.5560 0.7579 0.7604 2.3948 2.3967 3.5115 3.5267 3.5282 3.5323 3.7572 3.7722 3.9005 3.9011 4.2982 4.3034 4.4674 4.4786 4.6359 4.6584 5.0012 5.0093 5.2797 5.2918 6.1447 6.1480 6.4389 6.4827 7.2842 7.3143 7.4419 7.4480 7.5418 7.5719 8.8674 8.8734 9.2666 9.2756 9.2939 9.3022 9.4177 9.4208 k = 0.4183 0.4684 0.1418 ( 4574 PWs) bands (ev): -5.0053 -5.0049 -4.7508 -4.7506 -3.2098 -3.2095 -2.7168 -2.7138 -0.5054 -0.5036 0.7998 0.8024 2.3428 2.3449 3.4568 3.4714 3.5085 3.5140 3.7059 3.7199 3.8995 3.9004 4.2931 4.2967 4.4742 4.4840 4.6615 4.6855 4.9589 4.9668 5.2897 5.3029 6.1594 6.1625 6.4684 6.5172 7.2595 7.2894 7.4443 7.4537 7.5377 7.5665 8.8705 8.8748 9.3520 9.3661 9.3839 9.3892 9.4760 9.4784 k = 0.4102 0.4800 0.1559 ( 4578 PWs) bands (ev): -4.9836 -4.9831 -4.7343 -4.7340 -3.2862 -3.2859 -2.7139 -2.7106 -0.4545 -0.4523 0.8460 0.8486 2.2875 2.2897 3.4008 3.4152 3.4885 3.4949 3.6536 3.6666 3.8930 3.8940 4.2934 4.2953 4.4818 4.4903 4.6829 4.7084 4.9167 4.9243 5.2993 5.3135 6.1745 6.1772 6.4977 6.5516 7.2347 7.2639 7.4498 7.4627 7.5368 7.5640 8.8741 8.8771 9.4435 9.4619 9.4786 9.4822 9.5410 9.5414 k = 0.4020 0.4915 0.1701 ( 4572 PWs) bands (ev): -4.9599 -4.9594 -4.7167 -4.7164 -3.3637 -3.3634 -2.7108 -2.7073 -0.4056 -0.4030 0.8963 0.8988 2.2294 2.2318 3.3448 3.3590 3.4677 3.4749 3.6013 3.6130 3.8803 3.8813 4.2994 4.2997 4.4905 4.4975 4.6963 4.7225 4.8787 4.8866 5.3085 5.3234 6.1900 6.1923 6.5263 6.5852 7.2101 7.2380 7.4585 7.4751 7.5397 7.5648 8.8785 8.8803 9.5384 9.5605 9.5722 9.5757 9.6161 9.6193 k = 0.3938 0.5031 0.1843 ( 4568 PWs) bands (ev): -4.9342 -4.9336 -4.6984 -4.6980 -3.4414 -3.4411 -2.7076 -2.7038 -0.3593 -0.3562 0.9504 0.9528 2.1689 2.1714 3.2894 3.3033 3.4462 3.4541 3.5495 3.5599 3.8616 3.8626 4.3099 4.3111 4.5000 4.5056 4.6941 4.7187 4.8529 4.8631 5.3170 5.3325 6.2058 6.2078 6.5536 6.6175 7.1860 7.2121 7.4701 7.4906 7.5463 7.5692 8.8838 8.8848 9.6287 9.6465 9.6631 9.6724 9.7131 9.7182 k = 0.3856 0.5147 0.1985 ( 4580 PWs) bands (ev): -4.9066 -4.9059 -4.6796 -4.6793 -3.5187 -3.5183 -2.7043 -2.7003 -0.3161 -0.3125 1.0077 1.0099 2.1062 2.1088 3.2350 3.2483 3.4242 3.4327 3.4992 3.5081 3.8375 3.8383 4.3253 4.3279 4.5106 4.5147 4.6696 4.6904 4.8463 4.8609 5.3248 5.3406 6.2220 6.2236 6.5794 6.6480 7.1626 7.1867 7.4844 7.5088 7.5566 7.5772 8.8903 8.8906 9.7070 9.7189 9.7636 9.7787 9.8250 9.8307 k = 0.3775 0.5263 0.2126 ( 4584 PWs) bands (ev): -4.8770 -4.8763 -4.6609 -4.6606 -3.5946 -3.5943 -2.7009 -2.6967 -0.2763 -0.2722 1.0677 1.0696 2.0416 2.0443 3.1816 3.1943 3.4020 3.4109 3.4514 3.4585 3.8089 3.8094 4.3451 4.3491 4.5221 4.5248 4.6275 4.6450 4.8546 4.8729 5.3320 5.3478 6.2386 6.2400 6.6034 6.6765 7.1404 7.1622 7.5011 7.5292 7.5703 7.5886 8.8979 8.8982 9.7809 9.7900 9.8707 9.8877 9.9439 9.9501 k = 0.3693 0.5379 0.2268 ( 4590 PWs) bands (ev): -4.8455 -4.8447 -4.6428 -4.6425 -3.6683 -3.6679 -2.6976 -2.6931 -0.2402 -0.2355 1.1297 1.1314 1.9754 1.9783 3.1296 3.1414 3.3796 3.3883 3.4075 3.4121 3.7767 3.7768 4.3687 4.3738 4.5344 4.5358 4.5761 4.5915 4.8700 4.8906 5.3386 5.3539 6.2555 6.2569 6.6258 6.7030 7.1197 7.1391 7.5196 7.5510 7.5868 7.6030 8.9069 8.9075 9.8547 9.8622 9.9797 9.9973 10.0672 10.0739 k = 0.3611 0.5495 0.2410 ( 4582 PWs) bands (ev): -4.8120 -4.8112 -4.6262 -4.6258 -3.7388 -3.7383 -2.6942 -2.6895 -0.2078 -0.2026 1.1930 1.1943 1.9080 1.9109 3.0787 3.0896 3.3571 3.3608 3.3701 3.3727 3.7414 3.7417 4.3951 4.4015 4.5199 4.5333 4.5478 4.5486 4.8880 4.9101 5.3445 5.3592 6.2728 6.2743 6.6465 6.7273 7.1011 7.1178 7.5392 7.5738 7.6058 7.6201 8.9176 8.9184 9.9297 9.9361 10.0879 10.1052 10.1928 10.2001 k = 0.3530 0.5611 0.2552 ( 4584 PWs) bands (ev): -4.7767 -4.7759 -4.6121 -4.6118 -3.8046 -3.8041 -2.6910 -2.6861 -0.1793 -0.1736 1.2568 1.2577 1.8393 1.8423 3.0290 3.0389 3.3275 3.3305 3.3378 3.3491 3.7040 3.7046 4.4232 4.4313 4.4625 4.4746 4.5609 4.5615 4.9068 4.9297 5.3499 5.3634 6.2904 6.2921 6.6657 6.7495 7.0846 7.0987 7.5595 7.5967 7.6267 7.6392 8.9301 8.9311 10.0063 10.0117 10.1923 10.2090 10.3186 10.3266 k = 0.3448 0.5726 0.2693 ( 4584 PWs) bands (ev): -4.7396 -4.7387 -4.6021 -4.6018 -3.8641 -3.8635 -2.6878 -2.6827 -0.1548 -0.1486 1.3203 1.3208 1.7698 1.7728 2.9804 2.9892 3.2982 3.3000 3.3157 3.3281 3.6651 3.6662 4.4015 4.4144 4.4559 4.4633 4.5744 4.5758 4.9255 4.9489 5.3547 5.3669 6.3082 6.3104 6.6834 6.7698 7.0706 7.0820 7.5795 7.6191 7.6487 7.6596 8.9446 8.9456 10.0847 10.0892 10.2897 10.3053 10.4412 10.4497 k = 0.3366 0.5842 0.2835 ( 4582 PWs) bands (ev): -4.7006 -4.6997 -4.5980 -4.5978 -3.9153 -3.9147 -2.6848 -2.6795 -0.1343 -0.1276 1.3827 1.3828 1.6995 1.7026 2.9328 2.9407 3.2750 3.2754 3.2952 3.3080 3.6254 3.6269 4.3430 4.3548 4.4876 4.4963 4.5885 4.5906 4.9435 4.9671 5.3591 5.3695 6.3261 6.3289 6.6998 6.7882 7.0593 7.0681 7.5989 7.6406 7.6714 7.6805 8.9611 8.9621 10.1648 10.1686 10.3758 10.3899 10.5547 10.5636 k = 0.3285 0.5958 0.2977 ( 4582 PWs) bands (ev): -4.6599 -4.6589 -4.6019 -4.6017 -3.9561 -3.9554 -2.6819 -2.6765 -0.1177 -0.1106 1.4429 1.4433 1.6286 1.6318 2.8863 2.8935 3.2577 3.2586 3.2756 3.2888 3.5854 3.5873 4.2851 4.2961 4.5209 4.5304 4.6032 4.6055 4.9605 4.9840 5.3631 5.3714 6.3443 6.3479 6.7150 6.8049 7.0509 7.0570 7.6169 7.6604 7.6941 7.7013 8.9797 8.9807 10.2467 10.2499 10.4457 10.4581 10.6498 10.6580 k = 0.3203 0.6074 0.3119 ( 4578 PWs) bands (ev): -4.6177 -4.6164 -4.6154 -4.6150 -3.9846 -3.9837 -2.6793 -2.6737 -0.1051 -0.0977 1.5004 1.5014 1.5573 1.5606 2.8413 2.8479 3.2466 3.2488 3.2573 3.2705 3.5456 3.5479 4.2290 4.2392 4.5550 4.5650 4.6184 4.6206 4.9763 4.9996 5.3668 5.3726 6.3625 6.3671 6.7292 6.8198 7.0456 7.0490 7.6329 7.6779 7.7161 7.7214 9.0005 9.0014 10.3304 10.3330 10.4951 10.5056 10.7147 10.7205 k = 0.3121 0.6190 0.3260 ( 4578 PWs) bands (ev): -4.6397 -4.6396 -4.5732 -4.5721 -3.9998 -3.9989 -2.6769 -2.6711 -0.0965 -0.0888 1.4856 1.4888 1.5552 1.5564 2.7981 2.8043 3.2370 3.2449 3.2449 3.2536 3.5066 3.5092 4.1757 4.1852 4.5897 4.5996 4.6344 4.6356 4.9906 5.0135 5.3701 5.3733 6.3807 6.3866 6.7422 6.8329 7.0433 7.0442 7.6465 7.6923 7.7367 7.7402 9.0235 9.0243 10.4157 10.4177 10.5217 10.5302 10.7423 10.7443 k = 0.3121 0.6190 0.3260 ( 4578 PWs) bands (ev): -4.6397 -4.6396 -4.5732 -4.5721 -3.9998 -3.9989 -2.6769 -2.6711 -0.0965 -0.0888 1.4856 1.4888 1.5552 1.5564 2.7981 2.8043 3.2370 3.2449 3.2449 3.2536 3.5066 3.5092 4.1757 4.1852 4.5897 4.5996 4.6344 4.6356 4.9906 5.0135 5.3701 5.3733 6.3807 6.3866 6.7422 6.8329 7.0433 7.0442 7.6465 7.6923 7.7367 7.7402 9.0235 9.0243 10.4157 10.4177 10.5217 10.5302 10.7423 10.7443 k = 0.2938 0.6138 0.3324 ( 4582 PWs) bands (ev): -4.6648 -4.6644 -4.5439 -4.5429 -3.9988 -3.9978 -2.6768 -2.6710 -0.0943 -0.0865 1.4393 1.4433 1.5913 1.5938 2.7745 2.7806 3.2237 3.2321 3.2515 3.2590 3.4938 3.4973 4.1550 4.1641 4.6054 4.6147 4.6384 4.6393 4.9961 5.0183 5.3705 5.3744 6.3898 6.3966 6.7479 6.8382 7.0425 7.0435 7.6335 7.6731 7.7603 7.7745 9.0390 9.0407 10.4529 10.4571 10.5270 10.5351 10.7419 10.7427 k = 0.2754 0.6086 0.3387 ( 4575 PWs) bands (ev): -4.6962 -4.6958 -4.5144 -4.5134 -3.9872 -3.9861 -2.6788 -2.6730 -0.0937 -0.0859 1.3869 1.3915 1.6331 1.6361 2.7434 2.7490 3.2032 3.2099 3.2653 3.2730 3.4911 3.4962 4.1391 4.1479 4.6207 4.6278 4.6369 4.6384 5.0004 5.0211 5.3697 5.3764 6.4008 6.4089 6.7537 6.8432 7.0414 7.0435 7.6034 7.6393 7.7997 7.8180 9.0647 9.0676 10.4788 10.4874 10.5420 10.5506 10.7341 10.7359 k = 0.2571 0.6034 0.3451 ( 4573 PWs) bands (ev): -4.7273 -4.7269 -4.4923 -4.4914 -3.9642 -3.9629 -2.6832 -2.6773 -0.0949 -0.0870 1.3358 1.3406 1.6737 1.6768 2.7074 2.7126 3.1750 3.1803 3.2839 3.2914 3.4986 3.5053 4.1279 4.1363 4.6228 4.6237 4.6418 4.6500 5.0033 5.0220 5.3680 5.3779 6.4137 6.4230 6.7596 6.8480 7.0404 7.0435 7.5694 7.6039 7.8381 7.8575 9.1006 9.1048 10.4842 10.4931 10.5820 10.5887 10.7267 10.7296 k = 0.2387 0.5982 0.3514 ( 4573 PWs) bands (ev): -4.7568 -4.7564 -4.4786 -4.4777 -3.9302 -3.9288 -2.6901 -2.6842 -0.0977 -0.0899 1.2872 1.2923 1.7120 1.7151 2.6691 2.6739 3.1398 3.1445 3.3056 3.3128 3.5150 3.5230 4.1210 4.1291 4.6074 4.6095 4.6591 4.6674 5.0049 5.0211 5.3655 5.3785 6.4282 6.4387 6.7655 6.8524 7.0396 7.0437 7.5346 7.5685 7.8710 7.8900 9.1467 9.1519 10.4817 10.4898 10.6262 10.6307 10.7330 10.7359 k = 0.2203 0.5931 0.3577 ( 4574 PWs) bands (ev): -4.7844 -4.7840 -4.4721 -4.4713 -3.8869 -3.8853 -2.6998 -2.6939 -0.1021 -0.0944 1.2421 1.2473 1.7479 1.7508 2.6304 2.6349 3.0995 3.1040 3.3291 3.3358 3.5382 3.5470 4.1178 4.1256 4.5866 4.5892 4.6786 4.6862 5.0051 5.0186 5.3620 5.3778 6.4441 6.4558 6.7715 6.8566 7.0390 7.0439 7.5001 7.5338 7.8960 7.9141 9.2024 9.2086 10.4791 10.4863 10.6519 10.6538 10.7727 10.7736 k = 0.2020 0.5879 0.3641 ( 4580 PWs) bands (ev): -4.8099 -4.8095 -4.4712 -4.4705 -3.8362 -3.8344 -2.7125 -2.7067 -0.1080 -0.1005 1.2007 1.2059 1.7811 1.7839 2.5930 2.5973 3.0562 3.0606 3.3530 3.3594 3.5663 3.5757 4.1178 4.1253 4.5615 4.5646 4.6994 4.7062 5.0041 5.0150 5.3571 5.3755 6.4611 6.4738 6.7776 6.8605 7.0388 7.0444 7.4664 7.5000 7.9121 7.9291 9.2673 9.2741 10.4782 10.4845 10.6619 10.6639 10.8399 10.8411 k = 0.1836 0.5827 0.3704 ( 4576 PWs) bands (ev): -4.8333 -4.8330 -4.4741 -4.4735 -3.7801 -3.7782 -2.7285 -2.7227 -0.1151 -0.1079 1.1634 1.1685 1.8117 1.8143 2.5579 2.5620 3.0115 3.0160 3.3764 3.3824 3.5982 3.6078 4.1201 4.1274 4.5330 4.5366 4.7212 4.7267 5.0024 5.0107 5.3507 5.3713 6.4790 6.4925 6.7838 6.8642 7.0389 7.0453 7.4340 7.4674 7.9191 7.9350 9.3407 9.3479 10.4784 10.4838 10.6723 10.6755 10.9211 10.9235 k = 0.1652 0.5775 0.3768 ( 4574 PWs) bands (ev): -4.8546 -4.8543 -4.4794 -4.4788 -3.7205 -3.7184 -2.7477 -2.7421 -0.1231 -0.1164 1.1302 1.1351 1.8396 1.8420 2.5258 2.5298 2.9669 2.9713 3.3986 3.4041 3.6328 3.6424 4.1241 4.1312 4.5021 4.5061 4.7433 4.7473 5.0002 5.0070 5.3428 5.3650 6.4972 6.5113 6.7904 6.8676 7.0394 7.0465 7.4032 7.4362 7.9175 7.9323 9.4217 9.4292 10.4782 10.4828 10.6890 10.6933 11.0110 11.0147 k = 0.1469 0.5723 0.3831 ( 4575 PWs) bands (ev): -4.8737 -4.8734 -4.4859 -4.4855 -3.6588 -3.6566 -2.7704 -2.7649 -0.1318 -0.1255 1.1012 1.1057 1.8648 1.8669 2.4974 2.5012 2.9235 2.9278 3.4191 3.4240 3.6694 3.6787 4.1290 4.1360 4.4696 4.4742 4.7649 4.7669 4.9981 5.0054 5.3332 5.3566 6.5155 6.5299 6.7972 6.8706 7.0404 7.0481 7.3742 7.4066 7.9084 7.9224 9.5097 9.5171 10.4768 10.4805 10.7114 10.7170 11.1068 11.1122 k = 0.1285 0.5671 0.3895 ( 4574 PWs) bands (ev): -4.8905 -4.8903 -4.4929 -4.4925 -3.5962 -3.5939 -2.7963 -2.7910 -0.1406 -0.1349 1.0762 1.0803 1.8872 1.8891 2.4728 2.4764 2.8823 2.8864 3.4373 3.4418 3.7073 3.7162 4.1340 4.1408 4.4365 4.4417 4.7841 4.7847 4.9975 5.0070 5.3220 5.3460 6.5333 6.5477 6.8046 6.8733 7.0418 7.0500 7.3475 7.3788 7.8936 7.9068 9.6037 9.6110 10.4740 10.4769 10.7352 10.7421 11.2056 11.2131 k = 0.1102 0.5620 0.3958 ( 4574 PWs) bands (ev): -4.9052 -4.9050 -4.4998 -4.4995 -3.5339 -3.5314 -2.8254 -2.8203 -0.1492 -0.1442 1.0550 1.0587 1.9069 1.9085 2.4522 2.4556 2.8441 2.8479 3.4532 3.4571 3.7460 3.7542 4.1378 4.1445 4.4042 4.4098 4.7982 4.8008 5.0001 5.0126 5.3093 5.3333 6.5503 6.5642 6.8125 6.8756 7.0437 7.0521 7.3234 7.3529 7.8751 7.8874 9.7026 9.7096 10.4702 10.4725 10.7534 10.7612 11.3022 11.3127 k = 0.0918 0.5568 0.4021 ( 4574 PWs) bands (ev): -4.9176 -4.9174 -4.5062 -4.5059 -3.4729 -3.4703 -2.8572 -2.8524 -0.1572 -0.1529 1.0376 1.0408 1.9238 1.9251 2.4355 2.4386 2.8099 2.8134 3.4666 3.4699 3.7846 3.7921 4.1394 4.1458 4.3741 4.3800 4.8082 4.8124 5.0074 5.0224 5.2954 5.3189 6.5659 6.5789 6.8211 6.8772 7.0462 7.0544 7.3022 7.3292 7.8550 7.8662 9.8052 9.8118 10.4661 10.4678 10.7575 10.7658 11.3864 11.4006 k = 0.0734 0.5516 0.4085 ( 4577 PWs) bands (ev): -4.9277 -4.9276 -4.5117 -4.5114 -3.4147 -3.4120 -2.8908 -2.8864 -0.1643 -0.1607 1.0237 1.0263 1.9378 1.9389 2.4226 2.4253 2.7805 2.7835 3.4775 3.4801 3.8224 3.8290 4.1373 4.1432 4.3482 4.3540 4.8143 4.8191 5.0194 5.0355 5.2811 5.3031 6.5798 6.5911 6.8303 6.8779 7.0491 7.0566 7.2844 7.3081 7.8355 7.8452 9.9098 9.9158 10.4619 10.4631 10.7409 10.7487 11.4460 11.4624 k = 0.0551 0.5464 0.4148 ( 4577 PWs) bands (ev): -4.9356 -4.9355 -4.5161 -4.5159 -3.3610 -3.3584 -2.9247 -2.9208 -0.1700 -0.1673 1.0132 1.0152 1.9489 1.9497 2.4131 2.4153 2.7568 2.7591 3.4860 3.4879 3.8580 3.8634 4.1310 4.1358 4.3281 4.3332 4.8173 4.8218 5.0346 5.0500 5.2673 5.2867 6.5915 6.6007 6.8397 6.8772 7.0523 7.0585 7.2706 7.2898 7.8184 7.8263 10.0136 10.0189 10.4579 10.4586 10.7020 10.7085 11.4834 11.4986 k = 0.0367 0.5412 0.4212 ( 4572 PWs) bands (ev): -4.9413 -4.9412 -4.5194 -4.5193 -3.3149 -3.3127 -2.9561 -2.9530 -0.1741 -0.1723 1.0059 1.0072 1.9569 1.9574 2.4069 2.4084 2.7393 2.7410 3.4920 3.4933 3.8890 3.8930 4.1213 4.1246 4.3149 4.3186 4.8187 4.8220 5.0505 5.0631 5.2560 5.2710 6.6007 6.6072 6.8490 6.8750 7.0553 7.0598 7.2613 7.2749 7.8054 7.8110 10.1117 10.1160 10.4536 10.4540 10.6477 10.6523 11.5111 11.5232 k = 0.0184 0.5360 0.4275 ( 4572 PWs) bands (ev): -4.9447 -4.9446 -4.5214 -4.5213 -3.2817 -3.2804 -2.9797 -2.9779 -0.1765 -0.1755 1.0017 1.0023 1.9618 1.9621 2.4034 2.4042 2.7287 2.7296 3.4957 3.4964 3.9118 3.9140 4.1118 4.1135 4.3081 4.3100 4.8194 4.8211 5.0640 5.0712 5.2496 5.2580 6.6070 6.6104 6.8577 6.8710 7.0579 7.0603 7.2570 7.2641 7.7977 7.8006 10.1925 10.1952 10.4482 10.4486 10.5945 10.5970 11.5331 11.5405 k = 0.0000 0.5309 0.4339 ( 4580 PWs) bands (ev): -4.9458 -4.9458 -4.5220 -4.5220 -3.2688 -3.2688 -2.9882 -2.9882 -0.1770 -0.1770 1.0005 1.0005 1.9635 1.9635 2.4026 2.4026 2.7255 2.7255 3.4972 3.4972 3.9211 3.9211 4.1081 4.1081 4.3066 4.3066 4.8201 4.8201 5.0716 5.0716 5.2502 5.2502 6.6103 6.6103 6.8651 6.8651 7.0596 7.0596 7.2580 7.2580 7.7961 7.7961 10.2285 10.2285 10.4445 10.4445 10.5713 10.5713 11.5449 11.5449 k = 0.0000 0.5309 0.4339 ( 4580 PWs) bands (ev): -4.9458 -4.9458 -4.5220 -4.5220 -3.2688 -3.2688 -2.9882 -2.9882 -0.1770 -0.1770 1.0005 1.0005 1.9635 1.9635 2.4026 2.4026 2.7255 2.7255 3.4972 3.4972 3.9211 3.9211 4.1081 4.1081 4.3066 4.3066 4.8201 4.8201 5.0716 5.0716 5.2502 5.2502 6.6103 6.6103 6.8651 6.8651 7.0596 7.0596 7.2580 7.2580 7.7961 7.7961 10.2285 10.2285 10.4445 10.4445 10.5713 10.5713 11.5449 11.5449 k = 0.0081 0.5194 0.4479 ( 4572 PWs) bands (ev): -4.9449 -4.9448 -4.5213 -4.5212 -3.2699 -3.2698 -2.9887 -2.9886 -0.1779 -0.1778 0.9953 0.9955 1.9585 1.9586 2.4069 2.4070 2.7288 2.7290 3.4925 3.4934 3.9255 3.9256 4.1016 4.1043 4.3176 4.3183 4.8200 4.8202 5.0715 5.0726 5.2497 5.2498 6.6074 6.6109 6.8637 6.8675 7.0594 7.0659 7.2594 7.2597 7.7944 7.7962 10.2280 10.2286 10.4431 10.4442 10.5678 10.5686 11.5460 11.5478 k = 0.0161 0.5080 0.4619 ( 4580 PWs) bands (ev): -4.9421 -4.9421 -4.5190 -4.5190 -3.2731 -3.2729 -2.9900 -2.9898 -0.1807 -0.1804 0.9803 0.9808 1.9436 1.9438 2.4197 2.4198 2.7389 2.7394 3.4798 3.4814 3.9385 3.9388 4.0891 4.0937 4.3474 4.3482 4.8197 4.8202 5.0722 5.0742 5.2485 5.2486 6.6025 6.6091 6.8630 6.8705 7.0653 7.0781 7.2639 7.2646 7.7909 7.7946 10.2272 10.2283 10.4393 10.4415 10.5593 10.5609 11.5505 11.5538 k = 0.0242 0.4965 0.4759 ( 4578 PWs) bands (ev): -4.9375 -4.9374 -4.5153 -4.5152 -3.2785 -3.2782 -2.9921 -2.9919 -0.1850 -0.1846 0.9562 0.9570 1.9194 1.9197 2.4395 2.4397 2.7557 2.7564 3.4599 3.4621 3.9598 3.9601 4.0773 4.0832 4.3886 4.3891 4.8193 4.8201 5.0736 5.0768 5.2464 5.2466 6.5959 6.6056 6.8627 6.8737 7.0775 7.0963 7.2714 7.2725 7.7858 7.7914 10.2260 10.2277 10.4314 10.4346 10.5493 10.5514 11.5563 11.5610 k = 0.0323 0.4851 0.4898 ( 4582 PWs) bands (ev): -4.9311 -4.9310 -4.5101 -4.5100 -3.2860 -3.2856 -2.9951 -2.9948 -0.1908 -0.1903 0.9245 0.9254 1.8866 1.8871 2.4644 2.4647 2.7789 2.7797 3.4345 3.4371 3.9886 3.9890 4.0703 4.0772 4.4357 4.4359 4.8188 4.8198 5.0759 5.0802 5.2435 5.2437 6.5881 6.6006 6.8625 6.8765 7.0962 7.1201 7.2818 7.2834 7.7789 7.7865 10.2247 10.2268 10.4170 10.4208 10.5421 10.5446 11.5609 11.5665 k = 0.0403 0.4737 0.5038 ( 4582 PWs) bands (ev): -4.9229 -4.9227 -4.5034 -4.5033 -3.2956 -3.2952 -2.9989 -2.9986 -0.1978 -0.1971 0.8864 0.8875 1.8461 1.8467 2.4919 2.4922 2.8080 2.8090 3.4059 3.4088 4.0239 4.0243 4.0702 4.0776 4.4851 4.4858 4.8182 4.8194 5.0791 5.0845 5.2398 5.2398 6.5797 6.5948 6.8619 6.8785 7.1213 7.1496 7.2951 7.2972 7.7704 7.7800 10.2234 10.2259 10.3953 10.3992 10.5410 10.5432 11.5613 11.5674 k = 0.0484 0.4622 0.5178 ( 4586 PWs) bands (ev): -4.9128 -4.9126 -4.4953 -4.4951 -3.3074 -3.3069 -3.0036 -3.0032 -0.2055 -0.2048 0.8434 0.8447 1.7989 1.7996 2.5191 2.5194 2.8426 2.8437 3.3770 3.3802 4.0643 4.0652 4.0777 4.0850 4.5350 4.5364 4.8174 4.8188 5.0832 5.0898 5.2351 5.2354 6.5713 6.5888 6.8610 6.8796 7.1524 7.1842 7.3109 7.3138 7.7601 7.7720 10.2222 10.2251 10.3679 10.3717 10.5458 10.5475 11.5550 11.5609 k = 0.0565 0.4508 0.5318 ( 4578 PWs) bands (ev): -4.9010 -4.9007 -4.4858 -4.4856 -3.3214 -3.3208 -3.0093 -3.0088 -0.2138 -0.2129 0.7969 0.7983 1.7461 1.7469 2.5427 2.5430 2.8823 2.8835 3.3511 3.3544 4.0900 4.0990 4.1108 4.1114 4.5841 4.5861 4.8165 4.8181 5.0883 5.0962 5.2294 5.2302 6.5632 6.5831 6.8597 6.8797 7.1890 7.2237 7.3290 7.3329 7.7482 7.7626 10.2215 10.2246 10.3376 10.3411 10.5555 10.5565 11.5394 11.5446 k = 0.0645 0.4393 0.5458 ( 4572 PWs) bands (ev): -4.8873 -4.8871 -4.4749 -4.4747 -3.3375 -3.3368 -3.0158 -3.0153 -0.2221 -0.2211 0.7481 0.7495 1.6884 1.6893 2.5594 2.5596 2.9265 2.9278 3.3315 3.3349 4.1107 4.1197 4.1594 4.1601 4.6313 4.6338 4.8157 4.8173 5.0945 5.1035 5.2229 5.2244 6.5559 6.5782 6.8580 6.8789 7.2305 7.2674 7.3490 7.3543 7.7349 7.7520 10.2213 10.2246 10.3067 10.3100 10.5686 10.5691 11.5126 11.5166 k = 0.0726 0.4279 0.5598 ( 4574 PWs) bands (ev): -4.8719 -4.8716 -4.4627 -4.4625 -3.3558 -3.3550 -3.0234 -3.0228 -0.2301 -0.2290 0.6979 0.6995 1.6268 1.6277 2.5663 2.5665 2.9747 2.9761 3.3211 3.3245 4.1371 4.1464 4.2104 4.2116 4.6756 4.6785 4.8151 4.8165 5.1017 5.1120 5.2157 5.2181 6.5498 6.5745 6.8562 6.8775 7.2762 7.3144 7.3703 7.3777 7.7206 7.7408 10.2219 10.2253 10.2769 10.2800 10.5845 10.5846 11.4734 11.4760 k = 0.0806 0.4165 0.5738 ( 4580 PWs) bands (ev): -4.8548 -4.8544 -4.4493 -4.4490 -3.3761 -3.3753 -3.0319 -3.0313 -0.2374 -0.2362 0.6474 0.6490 1.5620 1.5630 2.5617 2.5619 3.0263 3.0279 3.3217 3.3251 4.1691 4.1785 4.2625 4.2644 4.7161 4.7192 4.8151 4.8161 5.1100 5.1214 5.2080 5.2116 6.5450 6.5722 6.8542 6.8755 7.3252 7.3630 7.3921 7.4035 7.7060 7.7297 10.2233 10.2266 10.2494 10.2524 10.6022 10.6027 11.4144 11.4145 k = 0.0887 0.4050 0.5878 ( 4582 PWs) bands (ev): -4.8359 -4.8355 -4.4346 -4.4344 -3.3986 -3.3977 -3.0414 -3.0407 -0.2436 -0.2423 0.5972 0.5988 1.4948 1.4958 2.5453 2.5455 3.0810 3.0825 3.3334 3.3369 4.2060 4.2156 4.3145 4.3175 4.7521 4.7551 4.8162 4.8164 5.1194 5.1318 5.2003 5.2053 6.5420 6.5718 6.8522 6.8732 7.3758 7.4060 7.4140 7.4371 7.6924 7.7200 10.2225 10.2226 10.2308 10.2310 10.6216 10.6225 11.3224 11.3243 k = 0.0968 0.3936 0.6018 ( 4584 PWs) bands (ev): -4.8153 -4.8149 -4.4188 -4.4185 -3.4232 -3.4222 -3.0519 -3.0512 -0.2484 -0.2470 0.5478 0.5495 1.4256 1.4267 2.5183 2.5185 3.1379 3.1396 3.3551 3.3587 4.2474 4.2572 4.3652 4.3695 4.7823 4.7848 4.8186 4.8197 5.1299 5.1431 5.1930 5.1998 6.5411 6.5735 6.8504 6.8708 7.4183 7.4330 7.4432 7.4857 7.6817 7.7135 10.2013 10.2038 10.2312 10.2336 10.6422 10.6435 11.2278 11.2305 k = 0.1048 0.3822 0.6158 ( 4588 PWs) bands (ev): -4.7931 -4.7926 -4.4020 -4.4017 -3.4498 -3.4488 -3.0634 -3.0626 -0.2514 -0.2500 0.4999 0.5016 1.3551 1.3562 2.4830 2.4831 3.1968 3.1985 3.3848 3.3885 4.2928 4.3027 4.4128 4.4188 4.8048 4.8067 4.8245 4.8274 5.1413 5.1550 5.1869 5.1959 6.5425 6.5775 6.8488 6.8683 7.4358 7.4485 7.4932 7.5412 7.6771 7.7125 10.1817 10.1845 10.2357 10.2378 10.6636 10.6652 11.1341 11.1372 k = 0.1129 0.3707 0.6298 ( 4592 PWs) bands (ev): -4.7692 -4.7687 -4.3842 -4.3839 -3.4784 -3.4773 -3.0758 -3.0751 -0.2524 -0.2510 0.4539 0.4555 1.2836 1.2848 2.4415 2.4416 3.2570 3.2587 3.4204 3.4242 4.3415 4.3514 4.4555 4.4636 4.8188 4.8211 4.8356 4.8395 5.1536 5.1671 5.1829 5.1948 6.5464 6.5841 6.8476 6.8658 7.4408 7.4537 7.5484 7.5983 7.6817 7.7195 10.1641 10.1672 10.2409 10.2425 10.6850 10.6868 11.0436 11.0469 k = 0.1210 0.3593 0.6438 ( 4594 PWs) bands (ev): -4.7437 -4.7431 -4.3656 -4.3653 -3.5088 -3.5077 -3.0892 -3.0884 -0.2512 -0.2497 0.4099 0.4116 1.2117 1.2128 2.3960 2.3961 3.3181 3.3197 3.4600 3.4639 4.3928 4.4025 4.4914 4.5018 4.8299 4.8323 4.8471 4.8527 5.1661 5.1782 5.1823 5.1979 6.5530 6.5933 6.8468 6.8635 7.4365 7.4481 7.6038 7.6546 7.6976 7.7353 10.1476 10.1510 10.2454 10.2466 10.7055 10.7074 10.9589 10.9620 k = 0.1290 0.3478 0.6578 ( 4588 PWs) bands (ev): -4.7166 -4.7161 -4.3463 -4.3459 -3.5411 -3.5399 -3.1035 -3.1027 -0.2474 -0.2459 0.3684 0.3700 1.1396 1.1408 2.3481 2.3483 3.3796 3.3811 3.5021 3.5061 4.4458 4.4551 4.5190 4.5314 4.8365 4.8373 4.8619 4.8711 5.1765 5.1872 5.1877 5.2066 6.5625 6.6053 6.8465 6.8615 7.4241 7.4333 7.6576 7.7043 7.7280 7.7595 10.1309 10.1347 10.2477 10.2485 10.7243 10.7260 10.8827 10.8856 k = 0.1371 0.3364 0.6718 ( 4582 PWs) bands (ev): -4.6880 -4.6874 -4.3263 -4.3260 -3.5750 -3.5739 -3.1185 -3.1177 -0.2411 -0.2395 0.3295 0.3311 1.0677 1.0689 2.2994 2.2996 3.4410 3.4425 3.5458 3.5498 4.4997 4.5077 4.5384 4.5516 4.8331 4.8332 4.8862 4.8981 5.1837 5.1953 5.2001 5.2192 6.5749 6.6200 6.8467 6.8597 7.4056 7.4122 7.7087 7.7412 7.7756 7.7905 10.1128 10.1170 10.2448 10.2454 10.7405 10.7416 10.8189 10.8212 k = 0.1452 0.3250 0.6858 ( 4576 PWs) bands (ev): -4.6580 -4.6574 -4.3060 -4.3056 -3.6106 -3.6094 -3.1342 -3.1334 -0.2319 -0.2304 0.2933 0.2948 0.9962 0.9974 2.2509 2.2511 3.5019 3.5033 3.5903 3.5943 4.5426 4.5510 4.5649 4.5667 4.8216 4.8217 4.9185 4.9320 5.1916 5.2042 5.2151 5.2335 6.5901 6.6373 6.8477 6.8585 7.3829 7.3871 7.7563 7.7755 7.8262 7.8266 10.0921 10.0967 10.2335 10.2340 10.7538 10.7538 10.7720 10.7733 k = 0.1532 0.3135 0.6998 ( 4572 PWs) bands (ev): -4.6265 -4.6259 -4.2854 -4.2851 -3.6475 -3.6464 -3.1504 -3.1496 -0.2199 -0.2183 0.2600 0.2614 0.9255 0.9267 2.2034 2.2036 3.5619 3.5632 3.6351 3.6391 4.5470 4.5629 4.6090 4.6171 4.8038 4.8047 4.9560 4.9705 5.2008 5.2139 5.2310 5.2484 6.6078 6.6570 6.8494 6.8578 7.3576 7.3599 7.8000 7.8106 7.8644 7.8752 10.0680 10.0728 10.2107 10.2114 10.7453 10.7455 10.7647 10.7657 k = 0.1613 0.3021 0.7138 ( 4568 PWs) bands (ev): -4.5937 -4.5930 -4.2648 -4.2644 -3.6859 -3.6847 -3.1670 -3.1662 -0.2050 -0.2034 0.2295 0.2309 0.8557 0.8570 2.1577 2.1579 3.6207 3.6218 3.6797 3.6837 4.5439 4.5596 4.6598 4.6661 4.7819 4.7843 4.9962 5.0116 5.2109 5.2241 5.2473 5.2634 6.6279 6.6785 6.8522 6.8580 7.3310 7.3319 7.8403 7.8459 7.9028 7.9197 10.0402 10.0451 10.1758 10.1769 10.7399 10.7410 10.7764 10.7786 k = 0.1694 0.2906 0.7278 ( 4576 PWs) bands (ev): -4.5596 -4.5588 -4.2444 -4.2440 -3.7254 -3.7242 -3.1838 -3.1830 -0.1872 -0.1856 0.2020 0.2033 0.7872 0.7884 2.1143 2.1145 3.6777 3.6786 3.7241 3.7280 4.5362 4.5513 4.7047 4.7056 4.7601 4.7676 5.0373 5.0533 5.2215 5.2343 5.2638 5.2782 6.6496 6.7010 6.8562 6.8594 7.3040 7.3042 7.8776 7.8807 7.9392 7.9593 10.0094 10.0143 10.1312 10.1326 10.7546 10.7569 10.7920 10.7949 k = 0.1774 0.2792 0.7418 ( 4580 PWs) bands (ev): -4.5242 -4.5234 -4.2244 -4.2240 -3.7659 -3.7647 -3.2004 -3.1997 -0.1664 -0.1648 0.1773 0.1786 0.7201 0.7213 2.0737 2.0739 3.7327 3.7334 3.7679 3.7717 4.5251 4.5394 4.7085 4.7126 4.7698 4.7820 5.0776 5.0942 5.2319 5.2440 5.2801 5.2924 6.6722 6.7236 6.8617 6.8627 7.2771 7.2780 7.9119 7.9141 7.9723 7.9935 9.9767 9.9814 10.0811 10.0826 10.7863 10.7894 10.8131 10.8162 k = 0.1855 0.2678 0.7558 ( 4580 PWs) bands (ev): -4.4877 -4.4869 -4.2051 -4.2048 -3.8073 -3.8061 -3.2167 -3.2160 -0.1428 -0.1413 0.1556 0.1567 0.6546 0.6559 2.0364 2.0366 3.7852 3.7857 3.8109 3.8144 4.5116 4.5248 4.6835 4.6857 4.8088 4.8186 5.1159 5.1331 5.2420 5.2531 5.2960 5.3059 6.6946 6.7446 6.8686 6.8691 7.2517 7.2530 7.9433 7.9455 8.0011 8.0219 9.9434 9.9478 10.0292 10.0308 10.8311 10.8320 10.8424 10.8427 k = 0.1935 0.2563 0.7698 ( 4576 PWs) bands (ev): -4.4501 -4.4493 -4.1870 -4.1866 -3.8494 -3.8482 -3.2323 -3.2317 -0.1165 -0.1150 0.1366 0.1376 0.5911 0.5924 2.0027 2.0029 3.8347 3.8351 3.8529 3.8560 4.4962 4.5083 4.6529 4.6539 4.8476 4.8558 5.1513 5.1690 5.2516 5.2614 5.3113 5.3185 6.7156 6.7623 6.8780 6.8789 7.2286 7.2300 7.9714 7.9745 8.0255 8.0445 9.9110 9.9150 9.9786 9.9801 10.8664 10.8707 10.8885 10.8942 k = 0.2016 0.2449 0.7838 ( 4584 PWs) bands (ev): -4.4116 -4.4108 -4.1701 -4.1698 -3.8920 -3.8908 -3.2469 -3.2463 -0.0877 -0.0861 0.1204 0.1213 0.5298 0.5311 1.9729 1.9730 3.8807 3.8811 3.8933 3.8959 4.4796 4.4905 4.6209 4.6212 4.8827 4.8895 5.1827 5.2009 5.2605 5.2689 5.3255 5.3300 6.7343 6.7755 6.8909 6.8911 7.2080 7.2094 7.9959 8.0003 8.0454 8.0615 9.8807 9.8843 9.9316 9.9330 10.8982 10.9018 10.9520 10.9577 k = 0.2097 0.2335 0.7977 ( 4576 PWs) bands (ev): -4.3723 -4.3714 -4.1551 -4.1548 -3.9348 -3.9337 -3.2601 -3.2596 -0.0566 -0.0551 0.1069 0.1076 0.4712 0.4725 1.9472 1.9473 3.9223 3.9229 3.9317 3.9335 4.4627 4.4722 4.5890 4.5892 4.9133 4.9188 5.2097 5.2275 5.2691 5.2760 5.3384 5.3403 6.7498 6.7841 6.9048 6.9068 7.1905 7.1917 8.0165 8.0227 8.0613 8.0735 9.8536 9.8567 9.8898 9.8910 10.9277 10.9306 11.0212 11.0268 k = 0.2177 0.2220 0.8117 ( 4576 PWs) bands (ev): -4.3324 -4.3315 -4.1421 -4.1419 -3.9777 -3.9766 -3.2715 -3.2711 -0.0240 -0.0225 0.0959 0.0965 0.4160 0.4172 1.9259 1.9260 3.9590 3.9599 3.9669 3.9678 4.4461 4.4542 4.5588 4.5592 4.9388 4.9432 5.2314 5.2476 5.2776 5.2834 5.3492 5.3494 6.7621 6.7889 6.9195 6.9229 7.1762 7.1772 8.0331 8.0411 8.0735 8.0812 9.8306 9.8331 9.8544 9.8554 10.9518 10.9539 11.0930 11.0979 k = 0.2258 0.2106 0.8257 ( 4570 PWs) bands (ev): -4.2923 -4.2913 -4.1316 -4.1314 -4.0203 -4.0192 -3.2809 -3.2805 0.0093 0.0106 0.0875 0.0880 0.3651 0.3663 1.9091 1.9092 3.9899 3.9911 3.9973 3.9975 4.4312 4.4376 4.5321 4.5326 4.9591 4.9623 5.2474 5.2603 5.2862 5.2916 5.3567 5.3582 6.7716 6.7911 6.9334 6.9373 7.1653 7.1661 8.0459 8.0550 8.0827 8.0860 9.8121 9.8141 9.8263 9.8271 10.9685 10.9698 11.1451 11.1469 k = 0.2339 0.1991 0.8397 ( 4578 PWs) bands (ev): -4.2527 -4.2518 -4.1238 -4.1236 -4.0615 -4.0605 -3.2878 -3.2875 0.0409 0.0421 0.0816 0.0819 0.3210 0.3220 1.8971 1.8971 4.0141 4.0152 4.0207 4.0209 4.4191 4.4236 4.5107 4.5112 4.9739 4.9760 5.2580 5.2664 5.2943 5.2990 5.3626 5.3645 6.7787 6.7914 6.9449 6.9483 7.1578 7.1583 8.0552 8.0635 8.0890 8.0893 9.7986 9.7998 9.8062 9.8066 10.9784 10.9792 11.1868 11.1883 k = 0.2419 0.1877 0.8537 ( 4578 PWs) bands (ev): -4.2166 -4.2159 -4.1190 -4.1189 -4.0984 -4.0976 -3.2920 -3.2919 0.0662 0.0670 0.0781 0.0783 0.2884 0.2891 1.8898 1.8898 4.0299 4.0305 4.0356 4.0359 4.4115 4.4138 4.4968 4.4971 4.9830 4.9840 5.2644 5.2685 5.3007 5.3035 5.3668 5.3680 6.7839 6.7902 6.9528 6.9547 7.1535 7.1537 8.0618 8.0667 8.0919 8.0925 9.7899 9.7904 9.7947 9.7948 10.9834 10.9838 11.2325 11.2337 k = 0.2500 0.1763 0.8677 ( 4580 PWs) bands (ev): -4.1973 -4.1973 -4.1180 -4.1180 -4.1167 -4.1167 -3.2934 -3.2934 0.0760 0.0760 0.0778 0.0778 0.2760 0.2760 1.8874 1.8874 4.0356 4.0356 4.0409 4.0409 4.4097 4.4097 4.4921 4.4921 4.9864 4.9864 5.2677 5.2677 5.3040 5.3040 5.3687 5.3687 6.7877 6.7877 6.9562 6.9562 7.1522 7.1522 8.0657 8.0657 8.0933 8.0933 9.7868 9.7868 9.7911 9.7911 10.9850 10.9850 11.2723 11.2723 k = 0.2500 0.1763 0.8677 ( 4580 PWs) bands (ev): -4.1973 -4.1973 -4.1180 -4.1180 -4.1167 -4.1167 -3.2934 -3.2934 0.0760 0.0760 0.0778 0.0778 0.2760 0.2760 1.8874 1.8874 4.0356 4.0356 4.0409 4.0409 4.4097 4.4097 4.4921 4.4921 4.9864 4.9864 5.2677 5.2677 5.3040 5.3040 5.3687 5.3687 6.7877 6.7877 6.9562 6.9562 7.1522 7.1522 8.0657 8.0657 8.0933 8.0933 9.7868 9.7868 9.7911 9.7911 10.9850 10.9850 11.2723 11.2723 k = 0.2632 0.1855 0.8564 ( 4582 PWs) bands (ev): -4.2037 -4.2032 -4.1254 -4.1254 -4.1038 -4.1033 -3.2929 -3.2928 0.0277 0.0281 0.1250 0.1250 0.2783 0.2786 1.8912 1.8912 3.9611 3.9612 4.1110 4.1120 4.3743 4.3758 4.5264 4.5267 4.9850 4.9856 5.2660 5.2684 5.3024 5.3041 5.3681 5.3688 6.7824 6.7861 6.9555 6.9567 7.1575 7.1577 8.0619 8.0659 8.0946 8.0950 9.7655 9.7657 9.8111 9.8114 10.9760 10.9763 11.2489 11.2492 k = 0.2763 0.1948 0.8450 ( 4578 PWs) bands (ev): -4.2162 -4.2155 -4.1325 -4.1325 -4.0856 -4.0849 -3.2914 -3.2913 -0.0219 -0.0211 0.1740 0.1740 0.2833 0.2837 1.9024 1.9025 3.8832 3.8833 4.1758 4.1790 4.3144 4.3183 4.5850 4.5859 4.9814 4.9827 5.2632 5.2680 5.2991 5.3025 5.3673 5.3686 6.7711 6.7783 6.9543 6.9564 7.1735 7.1740 8.0538 8.0624 8.0990 8.1005 9.7371 9.7375 9.8363 9.8371 10.9494 10.9504 11.2082 11.2083 k = 0.2895 0.2041 0.8337 ( 4580 PWs) bands (ev): -4.2300 -4.2293 -4.1387 -4.1386 -4.0677 -4.0669 -3.2894 -3.2892 -0.0690 -0.0681 0.2238 0.2239 0.2891 0.2896 1.9206 1.9207 3.8053 3.8054 4.2140 4.2246 4.2649 4.2763 4.6467 4.6485 4.9754 4.9774 5.2591 5.2663 5.2942 5.2994 5.3666 5.3682 6.7560 6.7664 6.9519 6.9546 7.1991 7.1998 8.0427 8.0554 8.1057 8.1080 9.7036 9.7042 9.8653 9.8665 10.9073 10.9089 11.1718 11.1725 k = 0.3026 0.2134 0.8223 ( 4582 PWs) bands (ev): -4.2435 -4.2428 -4.1439 -4.1438 -4.0519 -4.0511 -3.2872 -3.2869 -0.1120 -0.1110 0.2740 0.2741 0.2950 0.2954 1.9452 1.9454 3.7281 3.7282 4.1676 4.1709 4.3076 4.3115 4.7073 4.7100 4.9668 4.9696 5.2536 5.2632 5.2877 5.2948 5.3664 5.3680 6.7395 6.7526 6.9479 6.9508 7.2325 7.2332 8.0297 8.0462 8.1135 8.1161 9.6654 9.6661 9.8984 9.9001 10.8537 10.8559 11.1411 11.1426 k = 0.3158 0.2226 0.8110 ( 4588 PWs) bands (ev): -4.2560 -4.2552 -4.1480 -4.1479 -4.0390 -4.0382 -3.2851 -3.2848 -0.1496 -0.1486 0.3004 0.3007 0.3245 0.3246 1.9757 1.9759 3.6523 3.6523 4.0995 4.1006 4.3613 4.3629 4.7647 4.7683 4.9555 4.9592 5.2467 5.2585 5.2799 5.2891 5.3667 5.3679 6.7232 6.7386 6.9421 6.9450 7.2714 7.2719 8.0158 8.0358 8.1211 8.1238 9.6230 9.6238 9.9360 9.9382 10.7939 10.7961 11.1155 11.1177 k = 0.3289 0.2319 0.7996 ( 4593 PWs) bands (ev): -4.2670 -4.2663 -4.1511 -4.1510 -4.0292 -4.0285 -3.2836 -3.2833 -0.1811 -0.1801 0.3057 0.3060 0.3743 0.3744 2.0114 2.0116 3.5785 3.5785 4.0283 4.0284 4.4128 4.4132 4.8170 4.8218 4.9416 4.9462 5.2385 5.2518 5.2712 5.2823 5.3677 5.3680 6.7085 6.7257 6.9350 6.9377 7.3134 7.3136 8.0019 8.0249 8.1277 8.1304 9.5774 9.5783 9.9781 9.9808 10.7321 10.7339 11.0938 11.0962 k = 0.3421 0.2412 0.7883 ( 4595 PWs) bands (ev): -4.2764 -4.2758 -4.1530 -4.1529 -4.0228 -4.0221 -3.2830 -3.2827 -0.2056 -0.2046 0.3108 0.3108 0.4232 0.4234 2.0516 2.0519 3.5073 3.5074 3.9556 3.9561 4.4614 4.4618 4.8624 4.8687 4.9253 4.9314 5.2289 5.2429 5.2621 5.2747 5.3683 5.3693 6.6962 6.7150 6.9268 6.9292 7.3559 7.3559 7.9889 8.0144 8.1329 8.1353 9.5301 9.5311 10.0249 10.0282 10.6714 10.6725 11.0748 11.0773 k = 0.3553 0.2505 0.7769 ( 4597 PWs) bands (ev): -4.2842 -4.2836 -4.1537 -4.1537 -4.0198 -4.0191 -3.2837 -3.2834 -0.2226 -0.2217 0.3156 0.3157 0.4707 0.4709 2.0957 2.0961 3.4396 3.4398 3.8830 3.8840 4.5073 4.5083 4.8914 4.8971 4.9178 4.9230 5.2182 5.2318 5.2529 5.2662 5.3688 5.3714 6.6867 6.7067 6.9180 6.9198 7.3961 7.3962 7.9778 8.0051 8.1361 8.1383 9.4831 9.4841 10.0763 10.0802 10.6135 10.6138 11.0579 11.0604 k = 0.3684 0.2597 0.7656 ( 4595 PWs) bands (ev): -4.2902 -4.2896 -4.1533 -4.1532 -4.0203 -4.0196 -3.2859 -3.2856 -0.2317 -0.2308 0.3203 0.3206 0.5162 0.5163 2.1429 2.1433 3.3760 3.3763 3.8113 3.8128 4.5510 4.5526 4.8789 4.8804 4.9444 4.9466 5.2067 5.2189 5.2434 5.2569 5.3693 5.3738 6.6804 6.7013 6.9088 6.9100 7.4312 7.4317 7.9694 7.9979 8.1371 8.1389 9.4385 9.4397 10.1321 10.1367 10.5589 10.5597 11.0427 11.0449 k = 0.3816 0.2690 0.7542 ( 4595 PWs) bands (ev): -4.2944 -4.2938 -4.1517 -4.1516 -4.0242 -4.0235 -3.2895 -3.2892 -0.2326 -0.2319 0.3253 0.3257 0.5589 0.5591 2.1923 2.1927 3.3173 3.3176 3.7414 3.7432 4.5925 4.5945 4.8533 4.8561 4.9686 4.9723 5.1946 5.2049 5.2332 5.2467 5.3700 5.3764 6.6775 6.6987 6.8994 6.8999 7.4584 7.4600 7.9642 7.9929 8.1355 8.1372 9.3992 9.4005 10.1922 10.1974 10.5088 10.5107 11.0286 11.0307 k = 0.3947 0.2783 0.7429 ( 4597 PWs) bands (ev): -4.2967 -4.2962 -4.1488 -4.1486 -4.0318 -4.0312 -3.2946 -3.2944 -0.2254 -0.2247 0.3306 0.3312 0.5984 0.5985 2.2429 2.2433 3.2640 3.2645 3.6741 3.6763 4.6317 4.6340 4.8244 4.8275 4.9865 4.9909 5.1821 5.1900 5.2221 5.2353 5.3708 5.3791 6.6777 6.6991 6.8896 6.8900 7.4759 7.4791 7.9618 7.9897 8.1315 8.1329 9.3677 9.3693 10.2562 10.2622 10.4639 10.4670 11.0155 11.0173 k = 0.4079 0.2876 0.7315 ( 4601 PWs) bands (ev): -4.2971 -4.2967 -4.1446 -4.1445 -4.0432 -4.0425 -3.3009 -3.3007 -0.2101 -0.2096 0.3365 0.3373 0.6338 0.6339 2.2937 2.2941 3.2170 3.2176 3.6105 3.6130 4.6684 4.6709 4.7929 4.7958 4.9975 5.0023 5.1695 5.1745 5.2101 5.2229 5.3716 5.3817 6.6810 6.7021 6.8794 6.8807 7.4830 7.4884 7.9604 7.9869 8.1250 8.1263 9.3466 9.3485 10.3236 10.3305 10.4247 10.4290 11.0031 11.0046 k = 0.4211 0.2969 0.7202 ( 4596 PWs) bands (ev): -4.2957 -4.2952 -4.1391 -4.1390 -4.0584 -4.0577 -3.3080 -3.3078 -0.1871 -0.1867 0.3432 0.3443 0.6645 0.6646 2.3433 2.3437 3.1767 3.1775 3.5518 3.5546 4.7016 4.7044 4.7594 4.7618 5.0017 5.0067 5.1568 5.1584 5.1973 5.2093 5.3724 5.3843 6.6872 6.7077 6.8693 6.8715 7.4805 7.4882 7.9578 7.9825 8.1162 8.1174 9.3377 9.3398 10.3913 10.3916 10.3999 10.4021 10.9910 10.9923 k = 0.4342 0.3061 0.7088 ( 4594 PWs) bands (ev): -4.2923 -4.2919 -4.1323 -4.1322 -4.0776 -4.0769 -3.3155 -3.3154 -0.1570 -0.1567 0.3510 0.3523 0.6899 0.6900 2.3903 2.3907 3.1438 3.1447 3.4993 3.5025 4.7152 4.7197 4.7401 4.7402 4.9995 5.0047 5.1419 5.1442 5.1839 5.1949 5.3733 5.3868 6.6957 6.7153 6.8593 6.8625 7.4700 7.4798 7.9514 7.9743 8.1053 8.1066 9.3415 9.3437 10.3657 10.3720 10.4668 10.4756 10.9791 10.9801 k = 0.4474 0.3154 0.6975 ( 4592 PWs) bands (ev): -4.2870 -4.2867 -4.1242 -4.1241 -4.1008 -4.1001 -3.3229 -3.3229 -0.1205 -0.1204 0.3603 0.3619 0.7095 0.7096 2.4329 2.4332 3.1186 3.1196 3.4548 3.4584 4.6806 4.6836 4.7631 4.7635 4.9917 4.9968 5.1251 5.1314 5.1701 5.1799 5.3742 5.3890 6.7060 6.7246 6.8493 6.8536 7.4532 7.4649 7.9397 7.9611 8.0927 8.0941 9.3571 9.3592 10.3476 10.3551 10.5402 10.5505 10.9670 10.9679 k = 0.4605 0.3247 0.6861 ( 4592 PWs) bands (ev): -4.2800 -4.2796 -4.1281 -4.1274 -4.1147 -4.1146 -3.3298 -3.3298 -0.0786 -0.0786 0.3717 0.3734 0.7228 0.7229 2.4692 2.4694 3.1014 3.1025 3.4202 3.4241 4.6408 4.6433 4.7838 4.7843 4.9797 4.9840 5.1084 5.1184 5.1564 5.1650 5.3752 5.3911 6.7175 6.7348 6.8394 6.8448 7.4322 7.4455 7.9225 7.9427 8.0789 8.0802 9.3818 9.3837 10.3385 10.3469 10.6127 10.6248 10.9547 10.9554 k = 0.4737 0.3340 0.6748 ( 4590 PWs) bands (ev): -4.2713 -4.2710 -4.1591 -4.1584 -4.1040 -4.1038 -3.3357 -3.3357 -0.0329 -0.0327 0.3858 0.3877 0.7297 0.7297 2.4974 2.4975 3.0921 3.0934 3.3971 3.4014 4.5994 4.6014 4.7960 4.7982 4.9653 4.9682 5.0920 5.1048 5.1436 5.1513 5.3762 5.3929 6.7294 6.7454 6.8295 6.8361 7.4084 7.4232 7.9005 7.9196 8.0642 8.0655 9.4119 9.4136 10.3395 10.3487 10.6814 10.6954 10.9421 10.9425 k = 0.4868 0.3432 0.6634 ( 4592 PWs) bands (ev): -4.2620 -4.2616 -4.1928 -4.1921 -4.0919 -4.0917 -3.3403 -3.3402 0.0152 0.0155 0.4039 0.4059 0.7300 0.7300 2.5161 2.5162 3.0905 3.0919 3.3868 3.3915 4.5572 4.5589 4.7964 4.8005 4.9517 4.9526 5.0760 5.0905 5.1325 5.1399 5.3773 5.3944 6.7408 6.7555 6.8196 6.8276 7.3834 7.3998 7.8752 7.8933 8.0491 8.0504 9.4432 9.4446 10.3512 10.3610 10.7406 10.7566 10.9291 10.9294 k = 0.5000 0.3525 0.6521 ( 4586 PWs) bands (ev): -4.2588 -4.2584 -4.2223 -4.2215 -4.0784 -4.0782 -3.3432 -3.3431 0.0634 0.0637 0.4273 0.4293 0.7238 0.7238 2.5248 2.5250 3.0961 3.0976 3.3898 3.3948 4.5148 4.5160 4.7820 4.7872 4.9408 4.9413 5.0604 5.0753 5.1240 5.1319 5.3784 5.3956 6.7505 6.7637 6.8100 6.8199 7.3585 7.3770 7.8482 7.8652 8.0343 8.0356 9.4720 9.4731 10.3733 10.3834 10.7811 10.7981 10.9161 10.9163 k = 0.5000 0.3525 0.6521 ( 4586 PWs) bands (ev): -4.2588 -4.2584 -4.2223 -4.2215 -4.0784 -4.0782 -3.3432 -3.3431 0.0634 0.0637 0.4273 0.4293 0.7238 0.7238 2.5248 2.5250 3.0961 3.0976 3.3898 3.3948 4.5148 4.5160 4.7820 4.7872 4.9408 4.9413 5.0604 5.0753 5.1240 5.1319 5.3784 5.3956 6.7505 6.7637 6.8100 6.8199 7.3585 7.3770 7.8482 7.8652 8.0343 8.0356 9.4720 9.4731 10.3733 10.3834 10.7811 10.7981 10.9161 10.9163 k = 0.5000 0.3525 0.6323 ( 4582 PWs) bands (ev): -4.2783 -4.2779 -4.2513 -4.2512 -4.0528 -4.0526 -3.3456 -3.3454 0.1482 0.1485 0.4745 0.4765 0.7064 0.7064 2.5320 2.5324 3.1122 3.1139 3.4069 3.4124 4.4402 4.4408 4.7434 4.7495 4.9244 4.9262 5.0334 5.0479 5.1116 5.1208 5.3801 5.3974 6.7604 6.7682 6.7969 6.8133 7.3169 7.3399 7.8002 7.8147 8.0085 8.0099 9.5178 9.5187 10.4210 10.4311 10.7866 10.7995 10.8925 10.8925 k = 0.5000 0.3525 0.6125 ( 4582 PWs) bands (ev): -4.3080 -4.3069 -4.2743 -4.2736 -4.0250 -4.0248 -3.3456 -3.3454 0.2377 0.2380 0.5228 0.5248 0.6863 0.6864 2.5402 2.5407 3.1296 3.1315 3.4250 3.4311 4.3646 4.3646 4.7056 4.7122 4.9082 4.9112 5.0062 5.0204 5.0979 5.1082 5.3815 5.3986 6.7547 6.7578 6.7969 6.8190 7.2776 7.3058 7.7523 7.7636 7.9818 7.9835 9.5624 9.5631 10.4697 10.4797 10.7285 10.7354 10.8662 10.8665 k = 0.5000 0.3525 0.5928 ( 4588 PWs) bands (ev): -4.3437 -4.3424 -4.2938 -4.2930 -3.9951 -3.9948 -3.3430 -3.3427 0.3313 0.3315 0.5716 0.5734 0.6633 0.6634 2.5496 2.5503 3.1480 3.1502 3.4441 3.4507 4.2887 4.2892 4.6692 4.6762 4.8922 4.8964 4.9791 4.9928 5.0828 5.0940 5.3824 5.3991 6.7380 6.7401 6.8048 6.8289 7.2409 7.2749 7.7054 7.7130 7.9544 7.9566 9.6042 9.6048 10.5174 10.5270 10.6427 10.6457 10.8374 10.8382 k = 0.5000 0.3525 0.5730 ( 4586 PWs) bands (ev): -4.3816 -4.3803 -4.3135 -4.3127 -3.9631 -3.9628 -3.3377 -3.3373 0.4285 0.4287 0.6199 0.6215 0.6373 0.6374 2.5604 2.5614 3.1675 3.1700 3.4639 3.4711 4.2141 4.2153 4.6346 4.6419 4.8767 4.8820 4.9520 4.9653 5.0662 5.0780 5.3827 5.3991 6.7182 6.7199 6.8125 6.8380 7.2069 7.2472 7.6607 7.6638 7.9266 7.9293 9.6416 9.6422 10.5430 10.5462 10.5641 10.5690 10.8079 10.8088 k = 0.5000 0.3525 0.5533 ( 4582 PWs) bands (ev): -4.4206 -4.4192 -4.3342 -4.3335 -3.9290 -3.9288 -3.3296 -3.3291 0.5290 0.5290 0.6078 0.6079 0.6671 0.6686 2.5730 2.5743 3.1880 3.1908 3.4844 3.4922 4.1419 4.1436 4.6024 4.6098 4.8616 4.8681 4.9251 4.9380 5.0483 5.0603 5.3824 5.3983 6.6971 6.6984 6.8181 6.8447 7.1759 7.2226 7.6171 7.6187 7.8985 7.9019 9.6733 9.6740 10.4434 10.4459 10.5912 10.5964 10.7842 10.7843 k = 0.5000 0.3525 0.5335 ( 4570 PWs) bands (ev): -4.4600 -4.4587 -4.3562 -4.3556 -3.8930 -3.8927 -3.3188 -3.3181 0.5748 0.5750 0.6321 0.6321 0.7123 0.7135 2.5878 2.5894 3.2093 3.2125 3.5054 3.5138 4.0729 4.0752 4.5729 4.5804 4.8472 4.8548 4.8984 4.9109 5.0292 5.0412 5.3815 5.3969 6.6752 6.6759 6.8212 6.8484 7.1480 7.2006 7.5737 7.5802 7.8704 7.8745 9.6982 9.6991 10.3407 10.3447 10.5919 10.5934 10.7779 10.7796 k = 0.5000 0.3525 0.5138 ( 4574 PWs) bands (ev): -4.4996 -4.4983 -4.3794 -4.3788 -3.8549 -3.8547 -3.3052 -3.3044 0.5382 0.5384 0.7373 0.7375 0.7548 0.7555 2.6052 2.6072 3.2314 3.2350 3.5268 3.5356 4.0078 4.0107 4.5465 4.5539 4.8335 4.8423 4.8719 4.8840 5.0091 5.0208 5.3799 5.3947 6.6524 6.6525 6.8219 6.8487 7.1233 7.1805 7.5343 7.5455 7.8424 7.8473 9.7155 9.7166 10.2390 10.2442 10.5555 10.5571 10.7938 10.7964 k = 0.5000 0.3525 0.4940 ( 4574 PWs) bands (ev): -4.5391 -4.5378 -4.4035 -4.4030 -3.8150 -3.8147 -3.2891 -3.2882 0.4977 0.4979 0.7932 0.7937 0.8447 0.8448 2.6258 2.6282 3.2541 3.2582 3.5482 3.5576 3.9472 3.9508 4.5233 4.5306 4.8205 4.8305 4.8456 4.8576 4.9885 4.9995 5.3776 5.3918 6.6284 6.6288 6.8205 6.8453 7.1020 7.1617 7.4997 7.5150 7.8146 7.8204 9.7246 9.7261 10.1390 10.1454 10.4951 10.4988 10.8185 10.8202 k = 0.5000 0.3525 0.4742 ( 4574 PWs) bands (ev): -4.5782 -4.5770 -4.4284 -4.4281 -3.7732 -3.7729 -3.2706 -3.2695 0.4533 0.4536 0.8275 0.8276 0.9532 0.9534 2.6501 2.6530 3.2773 3.2819 3.5696 3.5796 3.8918 3.8960 4.5033 4.5106 4.8082 4.8186 4.8196 4.8326 4.9678 4.9776 5.3746 5.3882 6.6035 6.6044 6.8170 6.8380 7.0845 7.1437 7.4704 7.4887 7.7872 7.7939 9.7254 9.7273 10.0416 10.0490 10.4223 10.4273 10.7916 10.7922 k = 0.5000 0.3525 0.4545 ( 4566 PWs) bands (ev): -4.6167 -4.6156 -4.4539 -4.4537 -3.7297 -3.7294 -3.2498 -3.2486 0.4051 0.4054 0.8563 0.8566 1.0624 1.0628 2.6786 2.6820 3.3008 3.3060 3.5909 3.6014 3.8418 3.8468 4.4867 4.4938 4.7938 4.7966 4.8011 4.8144 4.9478 4.9559 5.3709 5.3839 6.5778 6.5792 6.8116 6.8267 7.0713 7.1263 7.4468 7.4667 7.7604 7.7679 9.7180 9.7204 9.9471 9.9554 10.3421 10.3483 10.6859 10.6863 k = 0.5000 0.3525 0.4347 ( 4566 PWs) bands (ev): -4.6546 -4.6535 -4.4798 -4.4796 -3.6844 -3.6841 -3.2270 -3.2257 0.3531 0.3534 0.8793 0.8800 1.1721 1.1725 2.7118 2.7158 3.3244 3.3302 3.6118 3.6228 3.7977 3.8035 4.4731 4.4801 4.7687 4.7770 4.7848 4.8037 4.9295 4.9352 5.3666 5.3789 6.5514 6.5532 6.8041 6.8110 7.0626 7.1098 7.4288 7.4488 7.7343 7.7427 9.7027 9.7057 9.8559 9.8652 10.2574 10.2647 10.5794 10.5799 k = 0.5000 0.3525 0.4150 ( 4570 PWs) bands (ev): -4.6915 -4.6905 -4.5058 -4.5056 -3.6376 -3.6372 -3.2024 -3.2011 0.2974 0.2977 0.8962 0.8974 1.2815 1.2821 2.7502 2.7546 3.3478 3.3543 3.6324 3.6438 3.7597 3.7663 4.4623 4.4691 4.7439 4.7522 4.7726 4.7940 4.9138 4.9167 5.3615 5.3731 6.5242 6.5265 6.7914 6.7939 7.0588 7.0950 7.4161 7.4347 7.7091 7.7181 9.6798 9.6835 9.7684 9.7785 10.1703 10.1788 10.4734 10.4739 k = 0.5000 0.3525 0.3952 ( 4584 PWs) bands (ev): -4.7275 -4.7265 -4.5317 -4.5316 -3.5892 -3.5888 -3.1763 -3.1748 0.2382 0.2386 0.9069 0.9085 1.3901 1.3908 2.7938 2.7987 3.3707 3.3781 3.6524 3.6643 3.7281 3.7356 4.4539 4.4606 4.7195 4.7275 4.7591 4.7834 4.9021 4.9022 5.3558 5.3667 6.4963 6.4989 6.7682 6.7808 7.0595 7.0830 7.4081 7.4241 7.6847 7.6944 9.6498 9.6544 9.6850 9.6956 10.0824 10.0921 10.3686 10.3692 k = 0.5000 0.3525 0.3754 ( 4576 PWs) bands (ev): -4.7623 -4.7613 -4.5573 -4.5573 -3.5394 -3.5391 -3.1488 -3.1473 0.1758 0.1762 0.9113 0.9133 1.4974 1.4983 2.8428 2.8482 3.3928 3.4011 3.6717 3.6842 3.7032 3.7113 4.4476 4.4540 4.6957 4.7034 4.7439 4.7704 4.8931 4.8957 5.3495 5.3597 6.4678 6.4708 6.7420 6.7642 7.0649 7.0752 7.4043 7.4168 7.6615 7.6717 9.6035 9.6153 9.6166 9.6190 9.9949 10.0059 10.2656 10.2664 k = 0.5000 0.3525 0.3557 ( 4576 PWs) bands (ev): -4.7958 -4.7950 -4.5825 -4.5825 -3.4884 -3.4880 -3.1203 -3.1187 0.1106 0.1110 0.9097 0.9120 1.6027 1.6038 2.8972 2.9030 3.4138 3.4229 3.6824 3.6930 3.6937 3.7037 4.4427 4.4490 4.6724 4.6798 4.7268 4.7543 4.8907 4.8948 5.3425 5.3521 6.4387 6.4420 6.7133 6.7437 7.0722 7.0745 7.4041 7.4126 7.6394 7.6500 9.5292 9.5421 9.5719 9.5773 9.9087 9.9212 10.1650 10.1659 k = 0.5000 0.3525 0.3359 ( 4582 PWs) bands (ev): -4.8280 -4.8272 -4.6072 -4.6071 -3.4362 -3.4358 -3.0909 -3.0892 0.0429 0.0434 0.9025 0.9051 1.7056 1.7068 2.9566 2.9628 3.4332 3.4431 3.6718 3.6826 3.7103 3.7227 4.4389 4.4449 4.6498 4.6568 4.7079 4.7356 4.8948 4.8996 5.3350 5.3439 6.4091 6.4127 6.6829 6.7195 7.0744 7.0878 7.4070 7.4112 7.6187 7.6294 9.4583 9.4717 9.5241 9.5303 9.8247 9.8387 10.0672 10.0682 k = 0.5000 0.3525 0.3162 ( 4598 PWs) bands (ev): -4.8588 -4.8580 -4.6310 -4.6309 -3.3831 -3.3827 -3.0610 -3.0592 -0.0268 -0.0263 0.8903 0.8931 1.8053 1.8066 3.0206 3.0272 3.4509 3.4613 3.6667 3.6779 3.7284 3.7412 4.4358 4.4414 4.6278 4.6345 4.6880 4.7151 4.9046 4.9094 5.3269 5.3352 6.3792 6.3831 6.6512 6.6921 7.0816 7.1044 7.4126 7.4127 7.5994 7.6100 9.3917 9.4057 9.4716 9.4785 9.7433 9.7588 9.9727 9.9738 k = 0.5000 0.3525 0.2964 ( 4582 PWs) bands (ev): -4.8880 -4.8873 -4.6540 -4.6538 -3.3292 -3.3289 -3.0307 -3.0289 -0.0981 -0.0975 0.8737 0.8766 1.9013 1.9028 3.0887 3.0957 3.4667 3.4773 3.6677 3.6790 3.7462 3.7593 4.4330 4.4382 4.6066 4.6129 4.6677 4.6938 4.9192 4.9237 5.3185 5.3261 6.3492 6.3533 6.6188 6.6622 7.0937 7.1241 7.4169 7.4211 7.5818 7.5919 9.3295 9.3441 9.4154 9.4226 9.6649 9.6818 9.8817 9.8829 k = 0.5000 0.3525 0.2766 ( 4584 PWs) bands (ev): -4.9157 -4.9150 -4.6760 -4.6758 -3.2749 -3.2745 -3.0004 -2.9986 -0.1703 -0.1698 0.8534 0.8565 1.9930 1.9946 3.1602 3.1676 3.4811 3.4914 3.6742 3.6852 3.7637 3.7773 4.4302 4.4349 4.5861 4.5921 4.6474 4.6723 4.9377 4.9418 5.3096 5.3167 6.3192 6.3235 6.5860 6.6305 7.1099 7.1462 7.4239 7.4316 7.5659 7.5751 9.2716 9.2870 9.3564 9.3636 9.5894 9.6075 9.7946 9.7959 k = 0.5000 0.3525 0.2569 ( 4572 PWs) bands (ev): -4.9417 -4.9411 -4.6968 -4.6966 -3.2203 -3.2200 -2.9703 -2.9686 -0.2429 -0.2424 0.8303 0.8334 2.0800 2.0817 3.2342 3.2421 3.4942 3.5039 3.6851 3.6955 3.7811 3.7951 4.4274 4.4314 4.5664 4.5722 4.6276 4.6510 4.9594 4.9630 5.3005 5.3070 6.2895 6.2939 6.5532 6.5976 7.1297 7.1704 7.4337 7.4440 7.5520 7.5596 9.2180 9.2343 9.2961 9.3027 9.5166 9.5356 9.7117 9.7132 k = 0.5000 0.3525 0.2371 ( 4576 PWs) bands (ev): -4.9659 -4.9654 -4.7164 -4.7162 -3.1659 -3.1655 -2.9407 -2.9390 -0.3154 -0.3149 0.8051 0.8082 2.1617 2.1634 3.3098 3.3181 3.5067 3.5155 3.6992 3.7087 3.7985 3.8130 4.4244 4.4276 4.5476 4.5531 4.6085 4.6302 4.9834 4.9864 5.2912 5.2972 6.2603 6.2647 6.5208 6.5641 7.1526 7.1963 7.4461 7.4574 7.5406 7.5456 9.1685 9.1859 9.2359 9.2413 9.4460 9.4659 9.6333 9.6349 k = 0.5000 0.3525 0.2174 ( 4578 PWs) bands (ev): -4.9884 -4.9879 -4.7348 -4.7345 -3.1119 -3.1116 -2.9120 -2.9104 -0.3870 -0.3864 0.7786 0.7816 2.2378 2.2395 3.3856 3.3946 3.5190 3.5267 3.7153 3.7238 3.8160 3.8312 4.4212 4.4234 4.5298 4.5350 4.5903 4.6100 5.0091 5.0116 5.2819 5.2874 6.2319 6.2362 6.4889 6.5305 7.1781 7.2234 7.4610 7.4704 7.5329 7.5330 9.1226 9.1418 9.1773 9.1808 9.3772 9.3980 9.5597 9.5614 k = 0.5000 0.3525 0.1976 ( 4576 PWs) bands (ev): -5.0091 -5.0086 -4.7517 -4.7515 -3.0589 -3.0585 -2.8844 -2.8828 -0.4570 -0.4565 0.7515 0.7544 2.3078 2.3096 3.4604 3.4703 3.5313 3.5378 3.7324 3.7399 3.8338 3.8499 4.4179 4.4188 4.5130 4.5179 4.5730 4.5905 5.0358 5.0376 5.2726 5.2778 6.2046 6.2088 6.4582 6.4974 7.2057 7.2513 7.4779 7.4799 7.5217 7.5316 9.0793 9.1019 9.1226 9.1227 9.3101 9.3318 9.4912 9.4930 k = 0.5000 0.3525 0.1778 ( 4580 PWs) bands (ev): -5.0279 -5.0275 -4.7673 -4.7671 -3.0073 -3.0070 -2.8582 -2.8567 -0.5246 -0.5241 0.7246 0.7273 2.3717 2.3733 3.5306 3.5429 3.5455 3.5496 3.7496 3.7562 3.8525 3.8696 4.4140 4.4146 4.4973 4.5019 4.5565 4.5716 5.0628 5.0640 5.2636 5.2684 6.1785 6.1826 6.4289 6.4653 7.2349 7.2796 7.4829 7.4959 7.5120 7.5388 9.0369 9.0655 9.0684 9.0748 9.2445 9.2673 9.4281 9.4299 k = 0.5000 0.3525 0.1581 ( 4576 PWs) bands (ev): -5.0448 -5.0445 -4.7813 -4.7811 -2.9579 -2.9575 -2.8338 -2.8324 -0.5891 -0.5886 0.6986 0.7011 2.4290 2.4306 3.5542 3.5599 3.6018 3.6126 3.7665 3.7721 3.8726 3.8908 4.4091 4.4114 4.4828 4.4872 4.5407 4.5531 5.0895 5.0900 5.2550 5.2595 6.1543 6.1580 6.4014 6.4347 7.2653 7.3082 7.4812 7.5023 7.5158 7.5521 8.9942 9.0174 9.0345 9.0357 9.1811 9.2051 9.3706 9.3724 k = 0.5000 0.3525 0.1383 ( 4572 PWs) bands (ev): -5.0598 -5.0595 -4.7938 -4.7936 -2.9111 -2.9108 -2.8113 -2.8101 -0.6495 -0.6491 0.6741 0.6763 2.4798 2.4813 3.5662 3.5708 3.6629 3.6749 3.7823 3.7871 3.8951 3.9143 4.4044 4.4086 4.4696 4.4737 4.5254 4.5349 5.1150 5.1151 5.2470 5.2512 6.1320 6.1354 6.3761 6.4060 7.2965 7.3367 7.4778 7.4953 7.5337 7.5671 8.9528 8.9727 9.0044 9.0065 9.1207 9.1461 9.3190 9.3208 k = 0.5000 0.3525 0.1186 ( 4584 PWs) bands (ev): -5.0729 -5.0726 -4.8047 -4.8045 -2.8680 -2.8677 -2.7912 -2.7900 -0.7049 -0.7045 0.6516 0.6536 2.5239 2.5252 3.5773 3.5811 3.7155 3.7279 3.7969 3.8009 3.9211 3.9408 4.4001 4.4064 4.4578 4.4617 4.5104 4.5167 5.1383 5.1390 5.2398 5.2438 6.1119 6.1150 6.3535 6.3795 7.3278 7.3647 7.4743 7.4893 7.5501 7.5811 8.9152 8.9341 8.9790 8.9820 9.0649 9.0914 9.2736 9.2753 k = 0.5000 0.3525 0.0988 ( 4582 PWs) bands (ev): -5.0840 -5.0837 -4.8140 -4.8138 -2.8292 -2.8290 -2.7736 -2.7726 -0.7543 -0.7539 0.6316 0.6333 2.5612 2.5623 3.5875 3.5906 3.7579 3.7696 3.8097 3.8130 3.9512 3.9701 4.3967 4.4050 4.4475 4.4513 4.4956 4.4985 5.1592 5.1605 5.2336 5.2374 6.0945 6.0971 6.3338 6.3559 7.3587 7.3916 7.4714 7.4843 7.5637 7.5924 8.8828 8.9017 8.9581 8.9606 9.0160 9.0428 9.2348 9.2362 k = 0.5000 0.3525 0.0790 ( 4586 PWs) bands (ev): -5.0931 -5.0929 -4.8216 -4.8215 -2.7957 -2.7955 -2.7588 -2.7580 -0.7965 -0.7963 0.6147 0.6161 2.5918 2.5927 3.5965 3.5989 3.7899 3.7997 3.8206 3.8232 3.9840 4.0008 4.3947 4.4048 4.4388 4.4427 4.4803 4.4810 5.1769 5.1788 5.2287 5.2325 6.0799 6.0820 6.3176 6.3355 7.3884 7.4165 7.4691 7.4805 7.5739 7.5998 8.8561 8.8748 8.9411 8.9413 8.9773 9.0018 9.2027 9.2038 k = 0.5000 0.3525 0.0593 ( 4594 PWs) bands (ev): -5.1001 -5.1000 -4.8276 -4.8275 -2.7685 -2.7684 -2.7470 -2.7465 -0.8307 -0.8305 0.6012 0.6023 2.6155 2.6162 3.6039 3.6056 3.8128 3.8201 3.8294 3.8313 4.0159 4.0295 4.3946 4.4059 4.4319 4.4360 4.4624 4.4667 5.1905 5.1929 5.2257 5.2294 6.0683 6.0699 6.3051 6.3187 7.4158 7.4377 7.4676 7.4781 7.5804 7.6029 8.8353 8.8522 8.9233 8.9273 8.9518 8.9701 9.1774 9.1783 k = 0.5000 0.3525 0.0395 ( 4606 PWs) bands (ev): -5.1052 -5.1051 -4.8318 -4.8318 -2.7484 -2.7483 -2.7384 -2.7381 -0.8559 -0.8558 0.5914 0.5921 2.6325 2.6330 3.6095 3.6106 3.8280 3.8329 3.8358 3.8372 4.0431 4.0527 4.3972 4.4085 4.4268 4.4315 4.4454 4.4534 5.1993 5.2016 5.2253 5.2284 6.0600 6.0611 6.2965 6.3057 7.4394 7.4528 7.4671 7.4775 7.5845 7.6017 8.8207 8.8334 8.9096 8.9162 8.9378 8.9481 9.1594 9.1599 k = 0.5000 0.3525 0.0198 ( 4594 PWs) bands (ev): -5.1082 -5.1082 -4.8344 -4.8344 -2.7362 -2.7362 -2.7329 -2.7328 -0.8713 -0.8712 0.5855 0.5858 2.6428 2.6430 3.6130 3.6136 3.8370 3.8395 3.8398 3.8407 4.0620 4.0671 4.4027 4.4113 4.4235 4.4301 4.4311 4.4419 5.2037 5.2049 5.2271 5.2287 6.0552 6.0557 6.2923 6.2969 7.4561 7.4600 7.4686 7.4777 7.5879 7.5976 8.8129 8.8197 8.9029 8.9077 8.9311 8.9354 9.1485 9.1488 k = 0.5000 0.3525 0.0000 ( 4608 PWs) bands (ev): -5.1092 -5.1092 -4.8352 -4.8352 -2.7326 -2.7326 -2.7306 -2.7306 -0.8765 -0.8765 0.5836 0.5836 2.6463 2.6463 3.6144 3.6144 3.8406 3.8406 3.8417 3.8417 4.0704 4.0704 4.4097 4.4097 4.4230 4.4230 4.4336 4.4336 5.2052 5.2052 5.2286 5.2286 6.0537 6.0537 6.2924 6.2924 7.4612 7.4612 7.4745 7.4745 7.5923 7.5923 8.8126 8.8126 8.9027 8.9027 8.9302 8.9302 9.1450 9.1450 k = 0.0000 0.0000 0.8677 ( 4594 PWs) bands (ev): -4.2135 -4.2135 -4.2028 -4.2028 -4.0091 -4.0091 -3.2783 -3.2783 -0.4295 -0.4295 0.1359 0.1359 0.7976 0.7976 2.4885 2.4885 3.0091 3.0091 3.2962 3.2962 4.9691 4.9691 5.0488 5.0488 5.0556 5.0556 5.1757 5.1757 5.2817 5.2817 5.3882 5.3882 6.5943 6.5943 6.9586 6.9586 7.7512 7.7512 8.0948 8.0948 8.1918 8.1918 9.2208 9.2208 9.8656 9.8656 10.0991 10.0991 11.0476 11.0476 k = 0.0156 0.0110 0.8677 ( 4598 PWs) bands (ev): -4.2130 -4.2130 -4.2028 -4.2028 -4.0096 -4.0096 -3.2785 -3.2785 -0.4273 -0.4273 0.1370 0.1370 0.7929 0.7929 2.4787 2.4787 3.0151 3.0151 3.3079 3.3079 4.9689 4.9689 5.0455 5.0455 5.0472 5.0472 5.1810 5.1810 5.2818 5.2818 5.3880 5.3880 6.5953 6.5953 6.9587 6.9587 7.7454 7.7454 8.0939 8.0939 8.1911 8.1911 9.2254 9.2254 9.8657 9.8657 10.1067 10.1067 11.0476 11.0476 k = 0.0312 0.0220 0.8677 ( 4602 PWs) bands (ev): -4.2117 -4.2117 -4.2026 -4.2026 -4.0113 -4.0113 -3.2789 -3.2789 -0.4207 -0.4207 0.1406 0.1406 0.7789 0.7789 2.4512 2.4512 3.0331 3.0331 3.3412 3.3412 4.9682 4.9682 5.0207 5.0207 5.0406 5.0406 5.1931 5.1931 5.2822 5.2822 5.3875 5.3875 6.5982 6.5982 6.9590 6.9590 7.7282 7.7282 8.0912 8.0912 8.1891 8.1891 9.2391 9.2391 9.8662 9.8662 10.1293 10.1293 11.0477 11.0477 k = 0.0469 0.0330 0.8677 ( 4602 PWs) bands (ev): -4.2096 -4.2096 -4.2024 -4.2024 -4.0140 -4.0140 -3.2796 -3.2796 -0.4097 -0.4097 0.1463 0.1463 0.7561 0.7561 2.4100 2.4100 3.0624 3.0624 3.3922 3.3922 4.9643 4.9643 4.9879 4.9879 5.0305 5.0305 5.2071 5.2071 5.2830 5.2830 5.3866 5.3866 6.6031 6.6031 6.9595 6.9595 7.7006 7.7006 8.0871 8.0871 8.1858 8.1858 9.2613 9.2613 9.8670 9.8670 10.1658 10.1658 11.0479 11.0479 k = 0.0625 0.0441 0.8677 ( 4608 PWs) bands (ev): -4.2066 -4.2066 -4.2020 -4.2020 -4.0178 -4.0178 -3.2805 -3.2805 -0.3944 -0.3944 0.1542 0.1542 0.7253 0.7253 2.3597 2.3597 3.1023 3.1023 3.4562 3.4562 4.9351 4.9351 4.9718 4.9718 5.0168 5.0168 5.2202 5.2202 5.2841 5.2841 5.3854 5.3854 6.6100 6.6100 6.9602 6.9602 7.6640 7.6640 8.0820 8.0820 8.1812 8.1812 9.2912 9.2912 9.8679 9.8679 10.2149 10.2149 11.0487 11.0487 k = 0.0781 0.0551 0.8677 ( 4612 PWs) bands (ev): -4.2030 -4.2030 -4.2013 -4.2013 -4.0226 -4.0226 -3.2817 -3.2817 -0.3748 -0.3748 0.1639 0.1639 0.6875 0.6875 2.3043 2.3043 3.1518 3.1518 3.5294 3.5294 4.8860 4.8860 4.9664 4.9664 5.0013 5.0013 5.2315 5.2315 5.2856 5.2856 5.3839 5.3839 6.6189 6.6189 6.9610 6.9610 7.6199 7.6199 8.0764 8.0764 8.1756 8.1756 9.3275 9.3275 9.8689 9.8689 10.2749 10.2749 11.0504 11.0504 k = 0.0938 0.0661 0.8677 ( 4608 PWs) bands (ev): -4.2013 -4.2013 -4.1978 -4.1978 -4.0283 -4.0283 -3.2830 -3.2830 -0.3511 -0.3511 0.1753 0.1753 0.6438 0.6438 2.2467 2.2467 3.2097 3.2097 3.6088 3.6088 4.8298 4.8298 4.9541 4.9541 4.9894 4.9894 5.2408 5.2408 5.2875 5.2875 5.3822 5.3822 6.6298 6.6298 6.9619 6.9619 7.5703 7.5703 8.0708 8.0708 8.1689 8.1689 9.3690 9.3690 9.8697 9.8697 10.3438 10.3438 11.0534 11.0534 k = 0.1094 0.0771 0.8677 ( 4598 PWs) bands (ev): -4.2007 -4.2007 -4.1924 -4.1924 -4.0349 -4.0349 -3.2844 -3.2844 -0.3234 -0.3234 0.1878 0.1878 0.5951 0.5951 2.1893 2.1893 3.2751 3.2751 3.6924 3.6924 4.7680 4.7680 4.9304 4.9304 4.9846 4.9846 5.2482 5.2482 5.2897 5.2897 5.3804 5.3804 6.6428 6.6428 6.9628 6.9628 7.5168 7.5168 8.0657 8.0657 8.1614 8.1614 9.4144 9.4144 9.8700 9.8700 10.4195 10.4195 11.0584 11.0584 k = 0.1250 0.0881 0.8677 ( 4592 PWs) bands (ev): -4.2002 -4.2002 -4.1863 -4.1863 -4.0423 -4.0423 -3.2859 -3.2859 -0.2919 -0.2919 0.2012 0.2012 0.5426 0.5426 2.1337 2.1337 3.3467 3.3467 3.7785 3.7785 4.7010 4.7010 4.8985 4.8985 4.9834 4.9834 5.2538 5.2538 5.2922 5.2922 5.3785 5.3785 6.6577 6.6577 6.9636 6.9636 7.4613 7.4613 8.0615 8.0615 8.1531 8.1531 9.4623 9.4623 9.8697 9.8697 10.5001 10.5001 11.0661 11.0661 k = 0.1406 0.0991 0.8677 ( 4596 PWs) bands (ev): -4.1996 -4.1996 -4.1794 -4.1794 -4.0503 -4.0503 -3.2873 -3.2873 -0.2566 -0.2566 0.2150 0.2150 0.4871 0.4871 2.0814 2.0814 3.4235 3.4235 3.8659 3.8659 4.6294 4.6294 4.8606 4.8606 4.9834 4.9834 5.2580 5.2580 5.2947 5.2947 5.3766 5.3766 6.6744 6.6744 6.9642 6.9642 7.4053 7.4053 8.0584 8.0584 8.1444 8.1444 9.5113 9.5113 9.8683 9.8683 10.5832 10.5832 11.0770 11.0770 k = 0.1562 0.1102 0.8677 ( 4594 PWs) bands (ev): -4.1991 -4.1991 -4.1720 -4.1720 -4.0590 -4.0590 -3.2887 -3.2887 -0.2178 -0.2178 0.2285 0.2285 0.4295 0.4295 2.0335 2.0335 3.5047 3.5047 3.9535 3.9535 4.5536 4.5536 4.8173 4.8173 4.9838 4.9838 5.2611 5.2611 5.2970 5.2970 5.3748 5.3748 6.6929 6.6929 6.9644 6.9644 7.3506 7.3506 8.0566 8.0566 8.1353 8.1353 9.5600 9.5600 9.8654 9.8654 10.6664 10.6664 11.0920 11.0920 k = 0.1719 0.1212 0.8677 ( 4590 PWs) bands (ev): -4.1986 -4.1986 -4.1639 -4.1639 -4.0681 -4.0681 -3.2900 -3.2900 -0.1756 -0.1756 0.2413 0.2413 0.3705 0.3705 1.9910 1.9910 3.5893 3.5893 4.0406 4.0406 4.4741 4.4741 4.7689 4.7689 4.9844 4.9844 5.2634 5.2634 5.2991 5.2991 5.3731 5.3731 6.7127 6.7127 6.9642 6.9642 7.2987 7.2987 8.0561 8.0561 8.1261 8.1261 9.6072 9.6072 9.8607 9.8607 10.7472 10.7472 11.1117 11.1117 k = 0.1875 0.1322 0.8677 ( 4582 PWs) bands (ev): -4.1982 -4.1982 -4.1553 -4.1553 -4.0776 -4.0776 -3.2912 -3.2912 -0.1303 -0.1303 0.2528 0.2528 0.3110 0.3110 1.9549 1.9549 3.6766 3.6766 4.1262 4.1262 4.3915 4.3915 4.7156 4.7156 4.9850 4.9850 5.2651 5.2651 5.3009 5.3009 5.3716 5.3716 6.7331 6.7331 6.9634 6.9634 7.2515 7.2515 8.0570 8.0570 8.1171 8.1171 9.6518 9.6518 9.8534 9.8534 10.8223 10.8223 11.1365 11.1365 k = 0.2031 0.1432 0.8677 ( 4578 PWs) bands (ev): -4.1978 -4.1978 -4.1463 -4.1463 -4.0874 -4.0874 -3.2921 -3.2921 -0.0822 -0.0822 0.2510 0.2510 0.2628 0.2628 1.9259 1.9259 3.7658 3.7658 4.2095 4.2095 4.3063 4.3063 4.6579 4.6579 4.9856 4.9856 5.2663 5.2663 5.3023 5.3023 5.3703 5.3703 6.7531 6.7531 6.9617 6.9617 7.2109 7.2109 8.0590 8.0590 8.1086 8.1086 9.6929 9.6929 9.8432 9.8432 10.8879 10.8879 11.1670 11.1670 k = 0.2188 0.1542 0.8677 ( 4574 PWs) bands (ev): -4.1976 -4.1976 -4.1369 -4.1369 -4.0973 -4.0973 -3.2928 -3.2928 -0.0313 -0.0313 0.1920 0.1920 0.2699 0.2699 1.9047 1.9047 3.8562 3.8562 4.2177 4.2177 4.2907 4.2907 4.5963 4.5963 4.9860 4.9860 5.2672 5.2672 5.3033 5.3033 5.3694 5.3694 6.7706 6.7706 6.9594 6.9594 7.1794 7.1794 8.0617 8.0617 8.1011 8.1011 9.7296 9.7296 9.8294 9.8294 10.9398 10.9398 11.2032 11.2032 k = 0.2344 0.1652 0.8677 ( 4578 PWs) bands (ev): -4.1974 -4.1974 -4.1272 -4.1272 -4.1074 -4.1074 -3.2932 -3.2932 0.0218 0.0218 0.1338 0.1338 0.2744 0.2744 1.8917 1.8917 3.9472 3.9472 4.1287 4.1287 4.3644 4.3644 4.5336 4.5336 4.9863 4.9863 5.2676 5.2676 5.3039 5.3039 5.3688 5.3688 6.7831 6.7831 6.9572 6.9572 7.1591 7.1591 8.0645 8.0645 8.0955 8.0955 9.7616 9.7616 9.8115 9.8115 10.9734 10.9734 11.2448 11.2448 k = 0.2500 0.1763 0.8677 ( 4580 PWs) bands (ev): -4.1973 -4.1973 -4.1180 -4.1180 -4.1167 -4.1167 -3.2934 -3.2934 0.0760 0.0760 0.0778 0.0778 0.2760 0.2760 1.8874 1.8874 4.0356 4.0356 4.0409 4.0409 4.4097 4.4097 4.4921 4.4921 4.9864 4.9864 5.2677 5.2677 5.3040 5.3040 5.3687 5.3687 6.7877 6.7877 6.9562 6.9562 7.1522 7.1522 8.0657 8.0657 8.0933 8.0933 9.7868 9.7868 9.7911 9.7911 10.9850 10.9850 11.2723 11.2723 Writing output data file Si3NiP4.save init_run : 3.51s CPU 14.10s WALL ( 1 calls) electrons : 1091.57s CPU 1099.56s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.38s CPU 1.51s WALL ( 1 calls) Called by electrons: c_bands : 1091.52s CPU 1099.27s WALL ( 1 calls) v_of_rho : 0.15s CPU 0.83s WALL ( 1 calls) v_h : 0.07s CPU 0.09s WALL ( 1 calls) v_xc : 0.08s CPU 0.56s WALL ( 1 calls) newd : 0.53s CPU 0.74s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.16s WALL ( 298 calls) cegterg : 1025.81s CPU 1031.03s WALL ( 871 calls) Called by sum_band: Called by *egterg: h_psi : 588.15s CPU 598.15s WALL ( 15799 calls) s_psi : 73.97s CPU 74.13s WALL ( 15799 calls) g_psi : 0.79s CPU 0.87s WALL ( 14630 calls) cdiaghg : 286.25s CPU 282.96s WALL ( 14928 calls) cegterg:over : 59.93s CPU 55.98s WALL ( 14630 calls) cegterg:upda : 12.98s CPU 17.47s WALL ( 14630 calls) cegterg:last : 10.25s CPU 11.04s WALL ( 2173 calls) Called by h_psi: h_psi:vloc : 455.24s CPU 462.78s WALL ( 15799 calls) h_psi:vnl : 132.55s CPU 134.43s WALL ( 15799 calls) add_vuspsi : 53.83s CPU 59.18s WALL ( 15799 calls) General routines calbec : 78.66s CPU 75.06s WALL ( 15799 calls) fft : 0.25s CPU 1.09s WALL ( 19 calls) ffts : 0.01s CPU 0.01s WALL ( 4 calls) fftw : 434.75s CPU 439.31s WALL ( 1330492 calls) interpolate : 0.10s CPU 0.13s WALL ( 4 calls) davcio : 0.03s CPU 1.36s WALL ( 596 calls) Parallel routines fft_scatter : 245.34s CPU 244.43s WALL ( 1330515 calls) PWSCF : 19m 4.21s CPU 20m20.84s WALL This run was terminated on: 2:14:54 21Jun2016 =------------------------------------------------------------------------------= JOB DONE. 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