Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:47:39 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./NaCNO.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 38 11 1043 769 122 Max 48 39 12 1047 786 125 Sum 1709 1399 411 37609 27943 4437 bravais-lattice index = 14 lattice parameter (alat) = 10.2801 a.u. unit-cell volume = 376.0194 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 4 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.280109 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.784019 celldm(5)= 0.784019 celldm(6)= 0.784019 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.784019 0.620737 0.000000 ) a(3) = ( 0.784019 0.272794 0.557583 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.263044 -0.788166 ) b(2) = ( 0.000000 1.610987 -0.788166 ) b(3) = ( 0.000000 0.000000 1.793456 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 352 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 2) = ( 0.0096154 -0.0121446 -0.0075785), wk = 0.0028409 k( 3) = ( 0.0192308 -0.0242893 -0.0151570), wk = 0.0028409 k( 4) = ( 0.0288462 -0.0364340 -0.0227356), wk = 0.0028409 k( 5) = ( 0.0384615 -0.0485786 -0.0303141), wk = 0.0028409 k( 6) = ( 0.0480769 -0.0607233 -0.0378926), wk = 0.0028409 k( 7) = ( 0.0576923 -0.0728679 -0.0454711), wk = 0.0028409 k( 8) = ( 0.0673077 -0.0850126 -0.0530496), wk = 0.0028409 k( 9) = ( 0.0769231 -0.0971572 -0.0606282), wk = 0.0028409 k( 10) = ( 0.0865385 -0.1093019 -0.0682067), wk = 0.0028409 k( 11) = ( 0.0961538 -0.1214465 -0.0757852), wk = 0.0028409 k( 12) = ( 0.1057692 -0.1335912 -0.0833637), wk = 0.0028409 k( 13) = ( 0.1153846 -0.1457359 -0.0909423), wk = 0.0028409 k( 14) = ( 0.1250000 -0.1578805 -0.0985208), wk = 0.0028409 k( 15) = ( 0.1346154 -0.1700251 -0.1060993), wk = 0.0028409 k( 16) = ( 0.1442308 -0.1821698 -0.1136778), wk = 0.0028409 k( 17) = ( 0.1538461 -0.1943145 -0.1212563), wk = 0.0028409 k( 18) = ( 0.1634615 -0.2064591 -0.1288349), wk = 0.0028409 k( 19) = ( 0.1730769 -0.2186038 -0.1364134), wk = 0.0028409 k( 20) = ( 0.1826923 -0.2307484 -0.1439919), wk = 0.0028409 k( 21) = ( 0.1923077 -0.2428931 -0.1515704), wk = 0.0028409 k( 22) = ( 0.2019231 -0.2550377 -0.1591490), wk = 0.0028409 k( 23) = ( 0.2115385 -0.2671824 -0.1667275), wk = 0.0028409 k( 24) = ( 0.2211539 -0.2793270 -0.1743060), wk = 0.0028409 k( 25) = ( 0.2307692 -0.2914717 -0.1818845), wk = 0.0028409 k( 26) = ( 0.2403846 -0.3036163 -0.1894630), wk = 0.0028409 k( 27) = ( 0.2500000 -0.3157610 -0.1970416), wk = 0.0028409 k( 28) = ( 0.2596154 -0.3279056 -0.2046201), wk = 0.0028409 k( 29) = ( 0.2692308 -0.3400503 -0.2121986), wk = 0.0028409 k( 30) = ( 0.2788462 -0.3521950 -0.2197771), wk = 0.0028409 k( 31) = ( 0.2884615 -0.3643396 -0.2273556), wk = 0.0028409 k( 32) = ( 0.2980769 -0.3764843 -0.2349342), wk = 0.0028409 k( 33) = ( 0.3076923 -0.3886289 -0.2425127), wk = 0.0028409 k( 34) = ( 0.3173077 -0.4007736 -0.2500912), wk = 0.0028409 k( 35) = ( 0.3269231 -0.4129182 -0.2576697), wk = 0.0028409 k( 36) = ( 0.3365385 -0.4250629 -0.2652482), wk = 0.0028409 k( 37) = ( 0.3461538 -0.4372075 -0.2728268), wk = 0.0028409 k( 38) = ( 0.3557692 -0.4493522 -0.2804053), wk = 0.0028409 k( 39) = ( 0.3653846 -0.4614968 -0.2879838), wk = 0.0028409 k( 40) = ( 0.3750000 -0.4736415 -0.2955623), wk = 0.0028409 k( 41) = ( 0.3846154 -0.4857861 -0.3031409), wk = 0.0028409 k( 42) = ( 0.3942308 -0.4979308 -0.3107194), wk = 0.0028409 k( 43) = ( 0.4038462 -0.5100755 -0.3182979), wk = 0.0028409 k( 44) = ( 0.4134615 -0.5222201 -0.3258764), wk = 0.0028409 k( 45) = ( 0.4230769 -0.5343648 -0.3334549), wk = 0.0028409 k( 46) = ( 0.4326923 -0.5465094 -0.3410335), wk = 0.0028409 k( 47) = ( 0.4423077 -0.5586541 -0.3486120), wk = 0.0028409 k( 48) = ( 0.4519231 -0.5707987 -0.3561905), wk = 0.0028409 k( 49) = ( 0.4615385 -0.5829434 -0.3637690), wk = 0.0028409 k( 50) = ( 0.4711538 -0.5950880 -0.3713476), wk = 0.0028409 k( 51) = ( 0.4807692 -0.6072327 -0.3789261), wk = 0.0028409 k( 52) = ( 0.4903846 -0.6193773 -0.3865046), wk = 0.0028409 k( 53) = ( 0.5000000 -0.6315220 -0.3940831), wk = 0.0028409 k( 54) = ( 0.5000000 -0.6315220 -0.3940831), wk = 0.0028409 k( 55) = ( 0.5000000 -0.6225602 -0.4084444), wk = 0.0028409 k( 56) = ( 0.5000000 -0.6135985 -0.4228057), wk = 0.0028409 k( 57) = ( 0.5000000 -0.6046367 -0.4371670), wk = 0.0028409 k( 58) = ( 0.5000000 -0.5956750 -0.4515283), wk = 0.0028409 k( 59) = ( 0.5000000 -0.5867133 -0.4658896), wk = 0.0028409 k( 60) = ( 0.5000000 -0.5777515 -0.4802508), wk = 0.0028409 k( 61) = ( 0.5000000 -0.5687897 -0.4946121), wk = 0.0028409 k( 62) = ( 0.5000000 -0.5598280 -0.5089734), wk = 0.0028409 k( 63) = ( 0.5000000 -0.5508663 -0.5233347), wk = 0.0028409 k( 64) = ( 0.5000000 -0.5419045 -0.5376960), wk = 0.0028409 k( 65) = ( 0.5000000 -0.5329427 -0.5520573), wk = 0.0028409 k( 66) = ( 0.5000000 -0.5239810 -0.5664186), wk = 0.0028409 k( 67) = ( 0.5000000 -0.5150193 -0.5807799), wk = 0.0028409 k( 68) = ( 0.5000000 -0.5060575 -0.5951412), wk = 0.0028409 k( 69) = ( 0.5000000 -0.4970958 -0.6095025), wk = 0.0028409 k( 70) = ( 0.5000000 -0.4881340 -0.6238637), wk = 0.0028409 k( 71) = ( 0.5000000 -0.4791723 -0.6382250), wk = 0.0028409 k( 72) = ( 0.5000000 -0.4702105 -0.6525863), wk = 0.0028409 k( 73) = ( 0.5000000 -0.4612488 -0.6669476), wk = 0.0028409 k( 74) = ( 0.5000000 -0.4522870 -0.6813089), wk = 0.0028409 k( 75) = ( 0.5000000 -0.4433253 -0.6956702), wk = 0.0028409 k( 76) = ( 0.5000000 -0.4343635 -0.7100315), wk = 0.0028409 k( 77) = ( 0.5000000 -0.4254018 -0.7243928), wk = 0.0028409 k( 78) = ( 0.5000000 -0.4164400 -0.7387541), wk = 0.0028409 k( 79) = ( 0.5000000 -0.4074783 -0.7531153), wk = 0.0028409 k( 80) = ( 0.5000000 -0.3985165 -0.7674766), wk = 0.0028409 k( 81) = ( 0.5000000 -0.3895548 -0.7818379), wk = 0.0028409 k( 82) = ( 0.5000000 -0.3805930 -0.7961992), wk = 0.0028409 k( 83) = ( 0.5000000 -0.3716313 -0.8105605), wk = 0.0028409 k( 84) = ( 0.5000000 -0.3626695 -0.8249218), wk = 0.0028409 k( 85) = ( 0.5000000 -0.3537078 -0.8392831), wk = 0.0028409 k( 86) = ( 0.5000000 -0.3447460 -0.8536444), wk = 0.0028409 k( 87) = ( 0.5000000 -0.3357843 -0.8680057), wk = 0.0028409 k( 88) = ( 0.5000000 -0.3268225 -0.8823669), wk = 0.0028409 k( 89) = ( 0.5000000 -0.3178608 -0.8967282), wk = 0.0028409 k( 90) = ( 0.8052988 -0.2116341 -0.6796042), wk = 0.0028409 k( 91) = ( 0.7996451 -0.2044933 -0.6650086), wk = 0.0028409 k( 92) = ( 0.7939914 -0.1973524 -0.6504129), wk = 0.0028409 k( 93) = ( 0.7883377 -0.1902116 -0.6358172), wk = 0.0028409 k( 94) = ( 0.7826840 -0.1830707 -0.6212215), wk = 0.0028409 k( 95) = ( 0.7770304 -0.1759299 -0.6066259), wk = 0.0028409 k( 96) = ( 0.7713767 -0.1687890 -0.5920302), wk = 0.0028409 k( 97) = ( 0.7657230 -0.1616482 -0.5774345), wk = 0.0028409 k( 98) = ( 0.7600693 -0.1545073 -0.5628389), wk = 0.0028409 k( 99) = ( 0.7544156 -0.1473665 -0.5482432), wk = 0.0028409 k( 100) = ( 0.7487620 -0.1402256 -0.5336475), wk = 0.0028409 k( 101) = ( 0.7431083 -0.1330848 -0.5190518), wk = 0.0028409 k( 102) = ( 0.7374546 -0.1259439 -0.5044562), wk = 0.0028409 k( 103) = ( 0.7318009 -0.1188031 -0.4898605), wk = 0.0028409 k( 104) = ( 0.7261472 -0.1116622 -0.4752648), wk = 0.0028409 k( 105) = ( 0.7204936 -0.1045214 -0.4606691), wk = 0.0028409 k( 106) = ( 0.7148399 -0.0973805 -0.4460735), wk = 0.0028409 k( 107) = ( 0.7091862 -0.0902397 -0.4314778), wk = 0.0028409 k( 108) = ( 0.7035325 -0.0830989 -0.4168821), wk = 0.0028409 k( 109) = ( 0.6978788 -0.0759580 -0.4022865), wk = 0.0028409 k( 110) = ( 0.6922251 -0.0688172 -0.3876908), wk = 0.0028409 k( 111) = ( 0.6865715 -0.0616763 -0.3730951), wk = 0.0028409 k( 112) = ( 0.6809178 -0.0545355 -0.3584995), wk = 0.0028409 k( 113) = ( 0.6752641 -0.0473946 -0.3439038), wk = 0.0028409 k( 114) = ( 0.6696104 -0.0402538 -0.3293081), wk = 0.0028409 k( 115) = ( 0.6639567 -0.0331129 -0.3147125), wk = 0.0028409 k( 116) = ( 0.6583031 -0.0259721 -0.3001168), wk = 0.0028409 k( 117) = ( 0.6526494 -0.0188312 -0.2855211), wk = 0.0028409 k( 118) = ( 0.6469957 -0.0116904 -0.2709254), wk = 0.0028409 k( 119) = ( 0.6413420 -0.0045495 -0.2563298), wk = 0.0028409 k( 120) = ( 0.6356883 0.0025913 -0.2417341), wk = 0.0028409 k( 121) = ( 0.6300347 0.0097322 -0.2271384), wk = 0.0028409 k( 122) = ( 0.6243810 0.0168730 -0.2125428), wk = 0.0028409 k( 123) = ( 0.6187273 0.0240139 -0.1979471), wk = 0.0028409 k( 124) = ( 0.6130736 0.0311547 -0.1833514), wk = 0.0028409 k( 125) = ( 0.6074199 0.0382956 -0.1687557), wk = 0.0028409 k( 126) = ( 0.6017663 0.0454364 -0.1541601), wk = 0.0028409 k( 127) = ( 0.5961126 0.0525772 -0.1395644), wk = 0.0028409 k( 128) = ( 0.5904589 0.0597181 -0.1249687), wk = 0.0028409 k( 129) = ( 0.5848052 0.0668590 -0.1103730), wk = 0.0028409 k( 130) = ( 0.5791515 0.0739998 -0.0957774), wk = 0.0028409 k( 131) = ( 0.5734978 0.0811406 -0.0811817), wk = 0.0028409 k( 132) = ( 0.5678442 0.0882815 -0.0665860), wk = 0.0028409 k( 133) = ( 0.5621905 0.0954223 -0.0519904), wk = 0.0028409 k( 134) = ( 0.5565368 0.1025632 -0.0373947), wk = 0.0028409 k( 135) = ( 0.5508831 0.1097040 -0.0227990), wk = 0.0028409 k( 136) = ( 0.5452295 0.1168449 -0.0082034), wk = 0.0028409 k( 137) = ( 0.5395758 0.1239857 0.0063923), wk = 0.0028409 k( 138) = ( 0.5339221 0.1311266 0.0209880), wk = 0.0028409 k( 139) = ( 0.5282684 0.1382674 0.0355837), wk = 0.0028409 k( 140) = ( 0.5226147 0.1454083 0.0501793), wk = 0.0028409 k( 141) = ( 0.5169610 0.1525491 0.0647750), wk = 0.0028409 k( 142) = ( 0.5113074 0.1596900 0.0793707), wk = 0.0028409 k( 143) = ( 0.5056537 0.1668308 0.0939663), wk = 0.0028409 k( 144) = ( 0.5000000 0.1739717 0.1085620), wk = 0.0028409 k( 145) = ( 0.5000000 0.1739717 0.1085620), wk = 0.0028409 k( 146) = ( 0.4843750 0.1685350 0.1051694), wk = 0.0028409 k( 147) = ( 0.4687500 0.1630984 0.1017769), wk = 0.0028409 k( 148) = ( 0.4531250 0.1576618 0.0983843), wk = 0.0028409 k( 149) = ( 0.4375000 0.1522252 0.0949918), wk = 0.0028409 k( 150) = ( 0.4218750 0.1467886 0.0915992), wk = 0.0028409 k( 151) = ( 0.4062500 0.1413520 0.0882066), wk = 0.0028409 k( 152) = ( 0.3906250 0.1359154 0.0848141), wk = 0.0028409 k( 153) = ( 0.3750000 0.1304787 0.0814215), wk = 0.0028409 k( 154) = ( 0.3593750 0.1250421 0.0780289), wk = 0.0028409 k( 155) = ( 0.3437500 0.1196055 0.0746364), wk = 0.0028409 k( 156) = ( 0.3281250 0.1141689 0.0712438), wk = 0.0028409 k( 157) = ( 0.3125000 0.1087323 0.0678513), wk = 0.0028409 k( 158) = ( 0.2968750 0.1032957 0.0644587), wk = 0.0028409 k( 159) = ( 0.2812500 0.0978591 0.0610661), wk = 0.0028409 k( 160) = ( 0.2656250 0.0924224 0.0576736), wk = 0.0028409 k( 161) = ( 0.2500000 0.0869858 0.0542810), wk = 0.0028409 k( 162) = ( 0.2343750 0.0815492 0.0508884), wk = 0.0028409 k( 163) = ( 0.2187500 0.0761126 0.0474959), wk = 0.0028409 k( 164) = ( 0.2031250 0.0706760 0.0441033), wk = 0.0028409 k( 165) = ( 0.1875000 0.0652394 0.0407108), wk = 0.0028409 k( 166) = ( 0.1718750 0.0598028 0.0373182), wk = 0.0028409 k( 167) = ( 0.1562500 0.0543661 0.0339256), wk = 0.0028409 k( 168) = ( 0.1406250 0.0489295 0.0305331), wk = 0.0028409 k( 169) = ( 0.1250000 0.0434929 0.0271405), wk = 0.0028409 k( 170) = ( 0.1093750 0.0380563 0.0237479), wk = 0.0028409 k( 171) = ( 0.0937500 0.0326197 0.0203554), wk = 0.0028409 k( 172) = ( 0.0781250 0.0271831 0.0169628), wk = 0.0028409 k( 173) = ( 0.0625000 0.0217465 0.0135703), wk = 0.0028409 k( 174) = ( 0.0468750 0.0163098 0.0101777), wk = 0.0028409 k( 175) = ( 0.0312500 0.0108732 0.0067851), wk = 0.0028409 k( 176) = ( 0.0156250 0.0054366 0.0033926), wk = 0.0028409 k( 177) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 178) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 179) = ( 0.0056024 -0.0070761 -0.0144634), wk = 0.0028409 k( 180) = ( 0.0112049 -0.0141522 -0.0289267), wk = 0.0028409 k( 181) = ( 0.0168073 -0.0212283 -0.0433901), wk = 0.0028409 k( 182) = ( 0.0224097 -0.0283045 -0.0578534), wk = 0.0028409 k( 183) = ( 0.0280121 -0.0353806 -0.0723168), wk = 0.0028409 k( 184) = ( 0.0336146 -0.0424567 -0.0867802), wk = 0.0028409 k( 185) = ( 0.0392170 -0.0495328 -0.1012435), wk = 0.0028409 k( 186) = ( 0.0448194 -0.0566089 -0.1157069), wk = 0.0028409 k( 187) = ( 0.0504219 -0.0636850 -0.1301702), wk = 0.0028409 k( 188) = ( 0.0560243 -0.0707611 -0.1446336), wk = 0.0028409 k( 189) = ( 0.0616267 -0.0778373 -0.1590969), wk = 0.0028409 k( 190) = ( 0.0672292 -0.0849134 -0.1735603), wk = 0.0028409 k( 191) = ( 0.0728316 -0.0919895 -0.1880237), wk = 0.0028409 k( 192) = ( 0.0784340 -0.0990656 -0.2024870), wk = 0.0028409 k( 193) = ( 0.0840364 -0.1061417 -0.2169504), wk = 0.0028409 k( 194) = ( 0.0896389 -0.1132178 -0.2314137), wk = 0.0028409 k( 195) = ( 0.0952413 -0.1202940 -0.2458771), wk = 0.0028409 k( 196) = ( 0.1008437 -0.1273701 -0.2603405), wk = 0.0028409 k( 197) = ( 0.1064462 -0.1344462 -0.2748038), wk = 0.0028409 k( 198) = ( 0.1120486 -0.1415223 -0.2892672), wk = 0.0028409 k( 199) = ( 0.1176510 -0.1485984 -0.3037305), wk = 0.0028409 k( 200) = ( 0.1232534 -0.1556745 -0.3181939), wk = 0.0028409 k( 201) = ( 0.1288559 -0.1627506 -0.3326572), wk = 0.0028409 k( 202) = ( 0.1344583 -0.1698267 -0.3471206), wk = 0.0028409 k( 203) = ( 0.1400607 -0.1769029 -0.3615840), wk = 0.0028409 k( 204) = ( 0.1456632 -0.1839790 -0.3760473), wk = 0.0028409 k( 205) = ( 0.1512656 -0.1910551 -0.3905107), wk = 0.0028409 k( 206) = ( 0.1568680 -0.1981312 -0.4049740), wk = 0.0028409 k( 207) = ( 0.1624704 -0.2052073 -0.4194374), wk = 0.0028409 k( 208) = ( 0.1680729 -0.2122834 -0.4339008), wk = 0.0028409 k( 209) = ( 0.1736753 -0.2193596 -0.4483641), wk = 0.0028409 k( 210) = ( 0.1792777 -0.2264357 -0.4628275), wk = 0.0028409 k( 211) = ( 0.1848802 -0.2335118 -0.4772908), wk = 0.0028409 k( 212) = ( 0.1904826 -0.2405879 -0.4917542), wk = 0.0028409 k( 213) = ( 0.1960850 -0.2476640 -0.5062176), wk = 0.0028409 k( 214) = ( 0.2016874 -0.2547401 -0.5206809), wk = 0.0028409 k( 215) = ( 0.2072899 -0.2618162 -0.5351443), wk = 0.0028409 k( 216) = ( 0.2128923 -0.2688924 -0.5496076), wk = 0.0028409 k( 217) = ( 0.2184947 -0.2759685 -0.5640710), wk = 0.0028409 k( 218) = ( 0.2240972 -0.2830446 -0.5785343), wk = 0.0028409 k( 219) = ( 0.2296996 -0.2901207 -0.5929977), wk = 0.0028409 k( 220) = ( 0.2353020 -0.2971968 -0.6074611), wk = 0.0028409 k( 221) = ( 0.2409045 -0.3042729 -0.6219244), wk = 0.0028409 k( 222) = ( 0.2465069 -0.3113490 -0.6363878), wk = 0.0028409 k( 223) = ( 0.2521093 -0.3184252 -0.6508511), wk = 0.0028409 k( 224) = ( 0.2577118 -0.3255013 -0.6653145), wk = 0.0028409 k( 225) = ( 0.2633142 -0.3325774 -0.6797779), wk = 0.0028409 k( 226) = ( 0.2689166 -0.3396535 -0.6942412), wk = 0.0028409 k( 227) = ( 0.2745190 -0.3467296 -0.7087046), wk = 0.0028409 k( 228) = ( 0.2801215 -0.3538057 -0.7231679), wk = 0.0028409 k( 229) = ( 0.2857239 -0.3608818 -0.7376313), wk = 0.0028409 k( 230) = ( 0.2913263 -0.3679580 -0.7520946), wk = 0.0028409 k( 231) = ( 0.2969288 -0.3750341 -0.7665580), wk = 0.0028409 k( 232) = ( 0.3025312 -0.3821102 -0.7810214), wk = 0.0028409 k( 233) = ( 0.3081336 -0.3891863 -0.7954847), wk = 0.0028409 k( 234) = ( 0.3137360 -0.3962624 -0.8099481), wk = 0.0028409 k( 235) = ( 0.3193385 -0.4033385 -0.8244114), wk = 0.0028409 k( 236) = ( 0.3249409 -0.4104146 -0.8388748), wk = 0.0028409 k( 237) = ( 0.3305433 -0.4174908 -0.8533382), wk = 0.0028409 k( 238) = ( 0.3361458 -0.4245669 -0.8678015), wk = 0.0028409 k( 239) = ( 0.3417482 -0.4316430 -0.8822649), wk = 0.0028409 k( 240) = ( 0.3473506 -0.4387191 -0.8967282), wk = 0.0028409 k( 241) = ( 0.6526494 -0.2647474 -0.7881662), wk = 0.0028409 k( 242) = ( 0.6469957 -0.2484986 -0.7881662), wk = 0.0028409 k( 243) = ( 0.6413420 -0.2322497 -0.7881662), wk = 0.0028409 k( 244) = ( 0.6356883 -0.2160009 -0.7881662), wk = 0.0028409 k( 245) = ( 0.6300347 -0.1997520 -0.7881662), wk = 0.0028409 k( 246) = ( 0.6243810 -0.1835032 -0.7881662), wk = 0.0028409 k( 247) = ( 0.6187273 -0.1672543 -0.7881662), wk = 0.0028409 k( 248) = ( 0.6130736 -0.1510055 -0.7881662), wk = 0.0028409 k( 249) = ( 0.6074199 -0.1347566 -0.7881662), wk = 0.0028409 k( 250) = ( 0.6017663 -0.1185078 -0.7881662), wk = 0.0028409 k( 251) = ( 0.5961126 -0.1022589 -0.7881662), wk = 0.0028409 k( 252) = ( 0.5904589 -0.0860100 -0.7881662), wk = 0.0028409 k( 253) = ( 0.5848052 -0.0697612 -0.7881662), wk = 0.0028409 k( 254) = ( 0.5791515 -0.0535123 -0.7881662), wk = 0.0028409 k( 255) = ( 0.5734978 -0.0372635 -0.7881662), wk = 0.0028409 k( 256) = ( 0.5678442 -0.0210146 -0.7881662), wk = 0.0028409 k( 257) = ( 0.5621905 -0.0047658 -0.7881662), wk = 0.0028409 k( 258) = ( 0.5565368 0.0114831 -0.7881662), wk = 0.0028409 k( 259) = ( 0.5508831 0.0277320 -0.7881662), wk = 0.0028409 k( 260) = ( 0.5452295 0.0439808 -0.7881662), wk = 0.0028409 k( 261) = ( 0.5395758 0.0602297 -0.7881662), wk = 0.0028409 k( 262) = ( 0.5339221 0.0764785 -0.7881662), wk = 0.0028409 k( 263) = ( 0.5282684 0.0927274 -0.7881662), wk = 0.0028409 k( 264) = ( 0.5226147 0.1089762 -0.7881662), wk = 0.0028409 k( 265) = ( 0.5169610 0.1252251 -0.7881662), wk = 0.0028409 k( 266) = ( 0.5113074 0.1414740 -0.7881662), wk = 0.0028409 k( 267) = ( 0.5056537 0.1577228 -0.7881662), wk = 0.0028409 k( 268) = ( 0.5000000 0.1739717 -0.7881662), wk = 0.0028409 k( 269) = ( 0.5000000 0.1739717 -0.7881662), wk = 0.0028409 k( 270) = ( 0.5127208 0.1783978 -0.7791194), wk = 0.0028409 k( 271) = ( 0.5254416 0.1828239 -0.7700725), wk = 0.0028409 k( 272) = ( 0.5381624 0.1872500 -0.7610257), wk = 0.0028409 k( 273) = ( 0.5508831 0.1916761 -0.7519789), wk = 0.0028409 k( 274) = ( 0.5636039 0.1961022 -0.7429321), wk = 0.0028409 k( 275) = ( 0.5763247 0.2005283 -0.7338852), wk = 0.0028409 k( 276) = ( 0.5890455 0.2049544 -0.7248384), wk = 0.0028409 k( 277) = ( 0.6017663 0.2093806 -0.7157916), wk = 0.0028409 k( 278) = ( 0.6144870 0.2138067 -0.7067447), wk = 0.0028409 k( 279) = ( 0.6272078 0.2182328 -0.6976979), wk = 0.0028409 k( 280) = ( 0.6399286 0.2226589 -0.6886511), wk = 0.0028409 k( 281) = ( 0.6526494 0.2270850 -0.6796042), wk = 0.0028409 k( 282) = ( 0.6526494 0.2270850 -0.6796042), wk = 0.0028409 k( 283) = ( 0.6494015 0.2259549 -0.6628347), wk = 0.0028409 k( 284) = ( 0.6461537 0.2248249 -0.6460652), wk = 0.0028409 k( 285) = ( 0.6429058 0.2236948 -0.6292957), wk = 0.0028409 k( 286) = ( 0.6396580 0.2225647 -0.6125262), wk = 0.0028409 k( 287) = ( 0.6364101 0.2214346 -0.5957568), wk = 0.0028409 k( 288) = ( 0.6331622 0.2203046 -0.5789873), wk = 0.0028409 k( 289) = ( 0.6299144 0.2191745 -0.5622178), wk = 0.0028409 k( 290) = ( 0.6266665 0.2180444 -0.5454483), wk = 0.0028409 k( 291) = ( 0.6234186 0.2169144 -0.5286788), wk = 0.0028409 k( 292) = ( 0.6201708 0.2157843 -0.5119093), wk = 0.0028409 k( 293) = ( 0.6169229 0.2146542 -0.4951398), wk = 0.0028409 k( 294) = ( 0.6136751 0.2135241 -0.4783703), wk = 0.0028409 k( 295) = ( 0.6104272 0.2123941 -0.4616008), wk = 0.0028409 k( 296) = ( 0.6071794 0.2112640 -0.4448313), wk = 0.0028409 k( 297) = ( 0.6039315 0.2101339 -0.4280618), wk = 0.0028409 k( 298) = ( 0.6006836 0.2090039 -0.4112923), wk = 0.0028409 k( 299) = ( 0.5974358 0.2078738 -0.3945228), wk = 0.0028409 k( 300) = ( 0.5941879 0.2067437 -0.3777533), wk = 0.0028409 k( 301) = ( 0.5909401 0.2056136 -0.3609838), wk = 0.0028409 k( 302) = ( 0.5876922 0.2044836 -0.3442143), wk = 0.0028409 k( 303) = ( 0.5844443 0.2033535 -0.3274448), wk = 0.0028409 k( 304) = ( 0.5811965 0.2022234 -0.3106753), wk = 0.0028409 k( 305) = ( 0.5779486 0.2010934 -0.2939058), wk = 0.0028409 k( 306) = ( 0.5747008 0.1999633 -0.2771363), wk = 0.0028409 k( 307) = ( 0.5714529 0.1988332 -0.2603669), wk = 0.0028409 k( 308) = ( 0.5682050 0.1977031 -0.2435974), wk = 0.0028409 k( 309) = ( 0.5649572 0.1965731 -0.2268279), wk = 0.0028409 k( 310) = ( 0.5617093 0.1954430 -0.2100584), wk = 0.0028409 k( 311) = ( 0.5584615 0.1943129 -0.1932889), wk = 0.0028409 k( 312) = ( 0.5552136 0.1931829 -0.1765194), wk = 0.0028409 k( 313) = ( 0.5519658 0.1920528 -0.1597499), wk = 0.0028409 k( 314) = ( 0.5487179 0.1909227 -0.1429804), wk = 0.0028409 k( 315) = ( 0.5454700 0.1897927 -0.1262109), wk = 0.0028409 k( 316) = ( 0.5422222 0.1886626 -0.1094414), wk = 0.0028409 k( 317) = ( 0.5389743 0.1875325 -0.0926719), wk = 0.0028409 k( 318) = ( 0.5357264 0.1864024 -0.0759024), wk = 0.0028409 k( 319) = ( 0.5324786 0.1852724 -0.0591329), wk = 0.0028409 k( 320) = ( 0.5292307 0.1841423 -0.0423634), wk = 0.0028409 k( 321) = ( 0.5259829 0.1830122 -0.0255939), wk = 0.0028409 k( 322) = ( 0.5227350 0.1818822 -0.0088244), wk = 0.0028409 k( 323) = ( 0.5194872 0.1807521 0.0079450), wk = 0.0028409 k( 324) = ( 0.5162393 0.1796220 0.0247145), wk = 0.0028409 k( 325) = ( 0.5129914 0.1784919 0.0414840), wk = 0.0028409 k( 326) = ( 0.5097436 0.1773619 0.0582535), wk = 0.0028409 k( 327) = ( 0.5064957 0.1762318 0.0750230), wk = 0.0028409 k( 328) = ( 0.5032479 0.1751017 0.0917925), wk = 0.0028409 k( 329) = ( 0.5000000 0.1739717 0.1085620), wk = 0.0028409 k( 330) = ( 0.5000000 -0.6315220 -0.3940831), wk = 0.0028409 k( 331) = ( 0.5138772 -0.6236142 -0.3891485), wk = 0.0028409 k( 332) = ( 0.5277544 -0.6157064 -0.3842138), wk = 0.0028409 k( 333) = ( 0.5416317 -0.6077986 -0.3792792), wk = 0.0028409 k( 334) = ( 0.5555089 -0.5998908 -0.3743446), wk = 0.0028409 k( 335) = ( 0.5693861 -0.5919830 -0.3694099), wk = 0.0028409 k( 336) = ( 0.5832633 -0.5840752 -0.3644753), wk = 0.0028409 k( 337) = ( 0.5971405 -0.5761674 -0.3595407), wk = 0.0028409 k( 338) = ( 0.6110177 -0.5682596 -0.3546060), wk = 0.0028409 k( 339) = ( 0.6248949 -0.5603518 -0.3496714), wk = 0.0028409 k( 340) = ( 0.6387722 -0.5524440 -0.3447368), wk = 0.0028409 k( 341) = ( 0.6526494 -0.5445362 -0.3398021), wk = 0.0028409 k( 342) = ( 0.6665266 -0.5366284 -0.3348675), wk = 0.0028409 k( 343) = ( 0.6804038 -0.5287206 -0.3299328), wk = 0.0028409 k( 344) = ( 0.6942810 -0.5208128 -0.3249982), wk = 0.0028409 k( 345) = ( 0.7081582 -0.5129049 -0.3200636), wk = 0.0028409 k( 346) = ( 0.7220355 -0.5049972 -0.3151289), wk = 0.0028409 k( 347) = ( 0.7359127 -0.4970893 -0.3101943), wk = 0.0028409 k( 348) = ( 0.7497899 -0.4891815 -0.3052597), wk = 0.0028409 k( 349) = ( 0.7636671 -0.4812737 -0.3003250), wk = 0.0028409 k( 350) = ( 0.7775443 -0.4733659 -0.2953904), wk = 0.0028409 k( 351) = ( 0.7914216 -0.4654581 -0.2904557), wk = 0.0028409 k( 352) = ( 0.8052988 -0.4575503 -0.2855211), wk = 0.0028409 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 2) = ( 0.0096154 -0.0000000 0.0000000), wk = 0.0028409 k( 3) = ( 0.0192308 0.0000000 0.0000000), wk = 0.0028409 k( 4) = ( 0.0288462 0.0000000 0.0000000), wk = 0.0028409 k( 5) = ( 0.0384615 0.0000000 0.0000000), wk = 0.0028409 k( 6) = ( 0.0480769 0.0000000 0.0000000), wk = 0.0028409 k( 7) = ( 0.0576923 0.0000000 0.0000000), wk = 0.0028409 k( 8) = ( 0.0673077 0.0000000 0.0000000), wk = 0.0028409 k( 9) = ( 0.0769231 0.0000000 0.0000000), wk = 0.0028409 k( 10) = ( 0.0865385 0.0000000 0.0000000), wk = 0.0028409 k( 11) = ( 0.0961538 0.0000000 0.0000000), wk = 0.0028409 k( 12) = ( 0.1057692 0.0000000 -0.0000000), wk = 0.0028409 k( 13) = ( 0.1153846 0.0000000 0.0000000), wk = 0.0028409 k( 14) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0028409 k( 15) = ( 0.1346154 0.0000000 0.0000000), wk = 0.0028409 k( 16) = ( 0.1442308 0.0000000 0.0000000), wk = 0.0028409 k( 17) = ( 0.1538461 0.0000000 0.0000000), wk = 0.0028409 k( 18) = ( 0.1634615 -0.0000000 0.0000000), wk = 0.0028409 k( 19) = ( 0.1730769 0.0000000 0.0000000), wk = 0.0028409 k( 20) = ( 0.1826923 0.0000000 0.0000000), wk = 0.0028409 k( 21) = ( 0.1923077 -0.0000000 0.0000000), wk = 0.0028409 k( 22) = ( 0.2019231 0.0000000 0.0000000), wk = 0.0028409 k( 23) = ( 0.2115385 0.0000000 -0.0000000), wk = 0.0028409 k( 24) = ( 0.2211539 0.0000000 0.0000000), wk = 0.0028409 k( 25) = ( 0.2307692 0.0000000 0.0000000), wk = 0.0028409 k( 26) = ( 0.2403846 0.0000000 0.0000000), wk = 0.0028409 k( 27) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0028409 k( 28) = ( 0.2596154 -0.0000000 0.0000000), wk = 0.0028409 k( 29) = ( 0.2692308 0.0000000 0.0000000), wk = 0.0028409 k( 30) = ( 0.2788462 0.0000000 0.0000000), wk = 0.0028409 k( 31) = ( 0.2884615 0.0000000 0.0000000), wk = 0.0028409 k( 32) = ( 0.2980769 0.0000000 0.0000000), wk = 0.0028409 k( 33) = ( 0.3076923 0.0000000 0.0000000), wk = 0.0028409 k( 34) = ( 0.3173077 0.0000000 0.0000000), wk = 0.0028409 k( 35) = ( 0.3269231 -0.0000000 0.0000000), wk = 0.0028409 k( 36) = ( 0.3365385 0.0000000 0.0000000), wk = 0.0028409 k( 37) = ( 0.3461538 0.0000000 0.0000000), wk = 0.0028409 k( 38) = ( 0.3557692 0.0000000 0.0000000), wk = 0.0028409 k( 39) = ( 0.3653846 0.0000000 0.0000000), wk = 0.0028409 k( 40) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0028409 k( 41) = ( 0.3846154 -0.0000000 0.0000000), wk = 0.0028409 k( 42) = ( 0.3942308 -0.0000000 0.0000000), wk = 0.0028409 k( 43) = ( 0.4038462 -0.0000000 0.0000000), wk = 0.0028409 k( 44) = ( 0.4134615 0.0000000 0.0000000), wk = 0.0028409 k( 45) = ( 0.4230769 0.0000000 -0.0000000), wk = 0.0028409 k( 46) = ( 0.4326923 0.0000000 0.0000000), wk = 0.0028409 k( 47) = ( 0.4423077 0.0000000 0.0000000), wk = 0.0028409 k( 48) = ( 0.4519231 -0.0000000 0.0000000), wk = 0.0028409 k( 49) = ( 0.4615385 0.0000000 0.0000000), wk = 0.0028409 k( 50) = ( 0.4711538 0.0000000 0.0000000), wk = 0.0028409 k( 51) = ( 0.4807692 0.0000000 0.0000000), wk = 0.0028409 k( 52) = ( 0.4903846 0.0000000 0.0000000), wk = 0.0028409 k( 53) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0028409 k( 54) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0028409 k( 55) = ( 0.5000000 0.0055629 -0.0055629), wk = 0.0028409 k( 56) = ( 0.5000000 0.0111258 -0.0111258), wk = 0.0028409 k( 57) = ( 0.5000000 0.0166887 -0.0166887), wk = 0.0028409 k( 58) = ( 0.5000000 0.0222516 -0.0222516), wk = 0.0028409 k( 59) = ( 0.5000000 0.0278145 -0.0278145), wk = 0.0028409 k( 60) = ( 0.5000000 0.0333773 -0.0333773), wk = 0.0028409 k( 61) = ( 0.5000000 0.0389403 -0.0389402), wk = 0.0028409 k( 62) = ( 0.5000000 0.0445031 -0.0445031), wk = 0.0028409 k( 63) = ( 0.5000000 0.0500660 -0.0500660), wk = 0.0028409 k( 64) = ( 0.5000000 0.0556289 -0.0556289), wk = 0.0028409 k( 65) = ( 0.5000000 0.0611918 -0.0611918), wk = 0.0028409 k( 66) = ( 0.5000000 0.0667547 -0.0667547), wk = 0.0028409 k( 67) = ( 0.5000000 0.0723176 -0.0723176), wk = 0.0028409 k( 68) = ( 0.5000000 0.0778805 -0.0778805), wk = 0.0028409 k( 69) = ( 0.5000000 0.0834434 -0.0834434), wk = 0.0028409 k( 70) = ( 0.5000000 0.0890063 -0.0890063), wk = 0.0028409 k( 71) = ( 0.5000000 0.0945692 -0.0945692), wk = 0.0028409 k( 72) = ( 0.5000000 0.1001321 -0.1001321), wk = 0.0028409 k( 73) = ( 0.5000000 0.1056950 -0.1056950), wk = 0.0028409 k( 74) = ( 0.5000000 0.1112579 -0.1112578), wk = 0.0028409 k( 75) = ( 0.5000000 0.1168207 -0.1168207), wk = 0.0028409 k( 76) = ( 0.5000000 0.1223836 -0.1223836), wk = 0.0028409 k( 77) = ( 0.5000000 0.1279465 -0.1279465), wk = 0.0028409 k( 78) = ( 0.5000000 0.1335094 -0.1335094), wk = 0.0028409 k( 79) = ( 0.5000000 0.1390723 -0.1390723), wk = 0.0028409 k( 80) = ( 0.5000000 0.1446352 -0.1446352), wk = 0.0028409 k( 81) = ( 0.5000000 0.1501981 -0.1501981), wk = 0.0028409 k( 82) = ( 0.5000000 0.1557610 -0.1557610), wk = 0.0028409 k( 83) = ( 0.5000000 0.1613239 -0.1613239), wk = 0.0028409 k( 84) = ( 0.5000000 0.1668868 -0.1668868), wk = 0.0028409 k( 85) = ( 0.5000000 0.1724497 -0.1724497), wk = 0.0028409 k( 86) = ( 0.5000000 0.1780126 -0.1780126), wk = 0.0028409 k( 87) = ( 0.5000000 0.1835755 -0.1835754), wk = 0.0028409 k( 88) = ( 0.5000000 0.1891383 -0.1891383), wk = 0.0028409 k( 89) = ( 0.5000000 0.1947012 -0.1947012), wk = 0.0028409 k( 90) = ( 0.8052988 0.5000000 0.1947012), wk = 0.0028409 k( 91) = ( 0.7996451 0.5000000 0.2003549), wk = 0.0028409 k( 92) = ( 0.7939914 0.5000000 0.2060086), wk = 0.0028409 k( 93) = ( 0.7883377 0.5000000 0.2116623), wk = 0.0028409 k( 94) = ( 0.7826840 0.5000000 0.2173160), wk = 0.0028409 k( 95) = ( 0.7770304 0.5000000 0.2229696), wk = 0.0028409 k( 96) = ( 0.7713767 0.5000000 0.2286233), wk = 0.0028409 k( 97) = ( 0.7657230 0.5000000 0.2342770), wk = 0.0028409 k( 98) = ( 0.7600693 0.5000000 0.2399307), wk = 0.0028409 k( 99) = ( 0.7544156 0.5000000 0.2455844), wk = 0.0028409 k( 100) = ( 0.7487620 0.5000000 0.2512380), wk = 0.0028409 k( 101) = ( 0.7431083 0.5000000 0.2568917), wk = 0.0028409 k( 102) = ( 0.7374546 0.5000000 0.2625454), wk = 0.0028409 k( 103) = ( 0.7318009 0.5000000 0.2681991), wk = 0.0028409 k( 104) = ( 0.7261472 0.5000000 0.2738528), wk = 0.0028409 k( 105) = ( 0.7204936 0.5000000 0.2795065), wk = 0.0028409 k( 106) = ( 0.7148399 0.5000000 0.2851601), wk = 0.0028409 k( 107) = ( 0.7091862 0.5000000 0.2908138), wk = 0.0028409 k( 108) = ( 0.7035325 0.5000000 0.2964675), wk = 0.0028409 k( 109) = ( 0.6978788 0.5000000 0.3021212), wk = 0.0028409 k( 110) = ( 0.6922251 0.5000000 0.3077748), wk = 0.0028409 k( 111) = ( 0.6865715 0.5000000 0.3134285), wk = 0.0028409 k( 112) = ( 0.6809178 0.5000000 0.3190822), wk = 0.0028409 k( 113) = ( 0.6752641 0.5000000 0.3247359), wk = 0.0028409 k( 114) = ( 0.6696104 0.5000000 0.3303896), wk = 0.0028409 k( 115) = ( 0.6639567 0.5000000 0.3360433), wk = 0.0028409 k( 116) = ( 0.6583031 0.5000000 0.3416969), wk = 0.0028409 k( 117) = ( 0.6526494 0.5000000 0.3473506), wk = 0.0028409 k( 118) = ( 0.6469957 0.5000000 0.3530043), wk = 0.0028409 k( 119) = ( 0.6413420 0.5000000 0.3586580), wk = 0.0028409 k( 120) = ( 0.6356883 0.5000000 0.3643117), wk = 0.0028409 k( 121) = ( 0.6300347 0.5000000 0.3699653), wk = 0.0028409 k( 122) = ( 0.6243810 0.5000000 0.3756190), wk = 0.0028409 k( 123) = ( 0.6187273 0.5000000 0.3812727), wk = 0.0028409 k( 124) = ( 0.6130736 0.5000000 0.3869264), wk = 0.0028409 k( 125) = ( 0.6074199 0.5000000 0.3925801), wk = 0.0028409 k( 126) = ( 0.6017663 0.5000000 0.3982337), wk = 0.0028409 k( 127) = ( 0.5961126 0.5000000 0.4038874), wk = 0.0028409 k( 128) = ( 0.5904589 0.5000000 0.4095411), wk = 0.0028409 k( 129) = ( 0.5848052 0.5000000 0.4151948), wk = 0.0028409 k( 130) = ( 0.5791515 0.5000000 0.4208485), wk = 0.0028409 k( 131) = ( 0.5734978 0.5000000 0.4265022), wk = 0.0028409 k( 132) = ( 0.5678442 0.5000000 0.4321558), wk = 0.0028409 k( 133) = ( 0.5621905 0.5000000 0.4378095), wk = 0.0028409 k( 134) = ( 0.5565368 0.5000000 0.4434632), wk = 0.0028409 k( 135) = ( 0.5508831 0.5000000 0.4491169), wk = 0.0028409 k( 136) = ( 0.5452295 0.5000000 0.4547705), wk = 0.0028409 k( 137) = ( 0.5395758 0.5000000 0.4604242), wk = 0.0028409 k( 138) = ( 0.5339221 0.5000000 0.4660779), wk = 0.0028409 k( 139) = ( 0.5282684 0.5000000 0.4717316), wk = 0.0028409 k( 140) = ( 0.5226147 0.5000000 0.4773853), wk = 0.0028409 k( 141) = ( 0.5169610 0.5000000 0.4830390), wk = 0.0028409 k( 142) = ( 0.5113074 0.5000000 0.4886926), wk = 0.0028409 k( 143) = ( 0.5056537 0.5000000 0.4943463), wk = 0.0028409 k( 144) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028409 k( 145) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028409 k( 146) = ( 0.4843750 0.4843750 0.4843750), wk = 0.0028409 k( 147) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0028409 k( 148) = ( 0.4531250 0.4531250 0.4531250), wk = 0.0028409 k( 149) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0028409 k( 150) = ( 0.4218750 0.4218750 0.4218750), wk = 0.0028409 k( 151) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0028409 k( 152) = ( 0.3906250 0.3906250 0.3906250), wk = 0.0028409 k( 153) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0028409 k( 154) = ( 0.3593750 0.3593750 0.3593750), wk = 0.0028409 k( 155) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0028409 k( 156) = ( 0.3281250 0.3281250 0.3281250), wk = 0.0028409 k( 157) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0028409 k( 158) = ( 0.2968750 0.2968750 0.2968750), wk = 0.0028409 k( 159) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0028409 k( 160) = ( 0.2656250 0.2656250 0.2656250), wk = 0.0028409 k( 161) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028409 k( 162) = ( 0.2343750 0.2343750 0.2343750), wk = 0.0028409 k( 163) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0028409 k( 164) = ( 0.2031250 0.2031250 0.2031250), wk = 0.0028409 k( 165) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0028409 k( 166) = ( 0.1718750 0.1718750 0.1718750), wk = 0.0028409 k( 167) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0028409 k( 168) = ( 0.1406250 0.1406250 0.1406250), wk = 0.0028409 k( 169) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0028409 k( 170) = ( 0.1093750 0.1093750 0.1093750), wk = 0.0028409 k( 171) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0028409 k( 172) = ( 0.0781250 0.0781250 0.0781250), wk = 0.0028409 k( 173) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0028409 k( 174) = ( 0.0468750 0.0468750 0.0468750), wk = 0.0028409 k( 175) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0028409 k( 176) = ( 0.0156250 0.0156250 0.0156250), wk = 0.0028409 k( 177) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 178) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028409 k( 179) = ( 0.0056024 0.0000000 -0.0056024), wk = 0.0028409 k( 180) = ( 0.0112049 0.0000000 -0.0112049), wk = 0.0028409 k( 181) = ( 0.0168073 -0.0000000 -0.0168073), wk = 0.0028409 k( 182) = ( 0.0224097 0.0000000 -0.0224097), wk = 0.0028409 k( 183) = ( 0.0280121 0.0000000 -0.0280121), wk = 0.0028409 k( 184) = ( 0.0336146 -0.0000000 -0.0336146), wk = 0.0028409 k( 185) = ( 0.0392170 -0.0000000 -0.0392170), wk = 0.0028409 k( 186) = ( 0.0448194 0.0000000 -0.0448194), wk = 0.0028409 k( 187) = ( 0.0504219 0.0000000 -0.0504219), wk = 0.0028409 k( 188) = ( 0.0560243 0.0000000 -0.0560243), wk = 0.0028409 k( 189) = ( 0.0616267 -0.0000000 -0.0616267), wk = 0.0028409 k( 190) = ( 0.0672292 0.0000000 -0.0672291), wk = 0.0028409 k( 191) = ( 0.0728316 0.0000000 -0.0728316), wk = 0.0028409 k( 192) = ( 0.0784340 0.0000000 -0.0784340), wk = 0.0028409 k( 193) = ( 0.0840364 0.0000000 -0.0840364), wk = 0.0028409 k( 194) = ( 0.0896389 -0.0000000 -0.0896389), wk = 0.0028409 k( 195) = ( 0.0952413 0.0000000 -0.0952413), wk = 0.0028409 k( 196) = ( 0.1008437 0.0000000 -0.1008437), wk = 0.0028409 k( 197) = ( 0.1064462 0.0000000 -0.1064462), wk = 0.0028409 k( 198) = ( 0.1120486 0.0000000 -0.1120486), wk = 0.0028409 k( 199) = ( 0.1176510 0.0000000 -0.1176510), wk = 0.0028409 k( 200) = ( 0.1232534 -0.0000000 -0.1232534), wk = 0.0028409 k( 201) = ( 0.1288559 0.0000000 -0.1288559), wk = 0.0028409 k( 202) = ( 0.1344583 0.0000000 -0.1344583), wk = 0.0028409 k( 203) = ( 0.1400607 0.0000000 -0.1400607), wk = 0.0028409 k( 204) = ( 0.1456632 0.0000000 -0.1456632), wk = 0.0028409 k( 205) = ( 0.1512656 0.0000000 -0.1512656), wk = 0.0028409 k( 206) = ( 0.1568680 0.0000000 -0.1568680), wk = 0.0028409 k( 207) = ( 0.1624704 0.0000000 -0.1624704), wk = 0.0028409 k( 208) = ( 0.1680729 0.0000000 -0.1680729), wk = 0.0028409 k( 209) = ( 0.1736753 0.0000000 -0.1736753), wk = 0.0028409 k( 210) = ( 0.1792777 -0.0000000 -0.1792777), wk = 0.0028409 k( 211) = ( 0.1848802 0.0000000 -0.1848802), wk = 0.0028409 k( 212) = ( 0.1904826 0.0000000 -0.1904826), wk = 0.0028409 k( 213) = ( 0.1960850 0.0000000 -0.1960850), wk = 0.0028409 k( 214) = ( 0.2016874 0.0000000 -0.2016874), wk = 0.0028409 k( 215) = ( 0.2072899 0.0000000 -0.2072899), wk = 0.0028409 k( 216) = ( 0.2128923 0.0000000 -0.2128923), wk = 0.0028409 k( 217) = ( 0.2184947 0.0000000 -0.2184947), wk = 0.0028409 k( 218) = ( 0.2240972 0.0000000 -0.2240972), wk = 0.0028409 k( 219) = ( 0.2296996 0.0000000 -0.2296996), wk = 0.0028409 k( 220) = ( 0.2353020 0.0000000 -0.2353020), wk = 0.0028409 k( 221) = ( 0.2409045 0.0000000 -0.2409045), wk = 0.0028409 k( 222) = ( 0.2465069 0.0000000 -0.2465069), wk = 0.0028409 k( 223) = ( 0.2521093 0.0000000 -0.2521093), wk = 0.0028409 k( 224) = ( 0.2577118 0.0000000 -0.2577117), wk = 0.0028409 k( 225) = ( 0.2633142 0.0000000 -0.2633142), wk = 0.0028409 k( 226) = ( 0.2689166 0.0000000 -0.2689166), wk = 0.0028409 k( 227) = ( 0.2745190 0.0000000 -0.2745190), wk = 0.0028409 k( 228) = ( 0.2801215 0.0000000 -0.2801215), wk = 0.0028409 k( 229) = ( 0.2857239 0.0000000 -0.2857239), wk = 0.0028409 k( 230) = ( 0.2913263 0.0000000 -0.2913263), wk = 0.0028409 k( 231) = ( 0.2969288 0.0000000 -0.2969287), wk = 0.0028409 k( 232) = ( 0.3025312 0.0000000 -0.3025312), wk = 0.0028409 k( 233) = ( 0.3081336 0.0000000 -0.3081336), wk = 0.0028409 k( 234) = ( 0.3137360 0.0000000 -0.3137360), wk = 0.0028409 k( 235) = ( 0.3193385 0.0000000 -0.3193385), wk = 0.0028409 k( 236) = ( 0.3249409 0.0000000 -0.3249409), wk = 0.0028409 k( 237) = ( 0.3305433 0.0000000 -0.3305433), wk = 0.0028409 k( 238) = ( 0.3361458 0.0000000 -0.3361458), wk = 0.0028409 k( 239) = ( 0.3417482 0.0000000 -0.3417482), wk = 0.0028409 k( 240) = ( 0.3473506 0.0000000 -0.3473506), wk = 0.0028409 k( 241) = ( 0.6526494 0.3473506 0.0000000), wk = 0.0028409 k( 242) = ( 0.6469957 0.3530043 0.0000000), wk = 0.0028409 k( 243) = ( 0.6413420 0.3586580 0.0000000), wk = 0.0028409 k( 244) = ( 0.6356883 0.3643117 0.0000000), wk = 0.0028409 k( 245) = ( 0.6300347 0.3699653 -0.0000000), wk = 0.0028409 k( 246) = ( 0.6243810 0.3756190 0.0000000), wk = 0.0028409 k( 247) = ( 0.6187273 0.3812727 0.0000000), wk = 0.0028409 k( 248) = ( 0.6130736 0.3869264 0.0000000), wk = 0.0028409 k( 249) = ( 0.6074199 0.3925801 0.0000000), wk = 0.0028409 k( 250) = ( 0.6017663 0.3982337 0.0000000), wk = 0.0028409 k( 251) = ( 0.5961126 0.4038874 0.0000000), wk = 0.0028409 k( 252) = ( 0.5904589 0.4095411 -0.0000000), wk = 0.0028409 k( 253) = ( 0.5848052 0.4151948 -0.0000000), wk = 0.0028409 k( 254) = ( 0.5791515 0.4208485 0.0000000), wk = 0.0028409 k( 255) = ( 0.5734978 0.4265022 -0.0000000), wk = 0.0028409 k( 256) = ( 0.5678442 0.4321558 -0.0000000), wk = 0.0028409 k( 257) = ( 0.5621905 0.4378095 0.0000000), wk = 0.0028409 k( 258) = ( 0.5565368 0.4434632 0.0000000), wk = 0.0028409 k( 259) = ( 0.5508831 0.4491169 0.0000000), wk = 0.0028409 k( 260) = ( 0.5452295 0.4547706 0.0000000), wk = 0.0028409 k( 261) = ( 0.5395758 0.4604242 0.0000000), wk = 0.0028409 k( 262) = ( 0.5339221 0.4660779 0.0000000), wk = 0.0028409 k( 263) = ( 0.5282684 0.4717316 -0.0000000), wk = 0.0028409 k( 264) = ( 0.5226147 0.4773853 0.0000000), wk = 0.0028409 k( 265) = ( 0.5169610 0.4830390 0.0000000), wk = 0.0028409 k( 266) = ( 0.5113074 0.4886926 0.0000000), wk = 0.0028409 k( 267) = ( 0.5056537 0.4943463 0.0000000), wk = 0.0028409 k( 268) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0028409 k( 269) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0028409 k( 270) = ( 0.5127208 0.5127208 0.0162251), wk = 0.0028409 k( 271) = ( 0.5254416 0.5254416 0.0324502), wk = 0.0028409 k( 272) = ( 0.5381624 0.5381624 0.0486753), wk = 0.0028409 k( 273) = ( 0.5508831 0.5508831 0.0649004), wk = 0.0028409 k( 274) = ( 0.5636039 0.5636039 0.0811255), wk = 0.0028409 k( 275) = ( 0.5763247 0.5763247 0.0973506), wk = 0.0028409 k( 276) = ( 0.5890455 0.5890455 0.1135757), wk = 0.0028409 k( 277) = ( 0.6017663 0.6017663 0.1298008), wk = 0.0028409 k( 278) = ( 0.6144870 0.6144870 0.1460259), wk = 0.0028409 k( 279) = ( 0.6272078 0.6272078 0.1622510), wk = 0.0028409 k( 280) = ( 0.6399286 0.6399286 0.1784761), wk = 0.0028409 k( 281) = ( 0.6526494 0.6526494 0.1947012), wk = 0.0028409 k( 282) = ( 0.6526494 0.6526494 0.1947012), wk = 0.0028409 k( 283) = ( 0.6494015 0.6494015 0.2011970), wk = 0.0028409 k( 284) = ( 0.6461537 0.6461537 0.2076927), wk = 0.0028409 k( 285) = ( 0.6429058 0.6429058 0.2141884), wk = 0.0028409 k( 286) = ( 0.6396580 0.6396580 0.2206841), wk = 0.0028409 k( 287) = ( 0.6364101 0.6364101 0.2271798), wk = 0.0028409 k( 288) = ( 0.6331622 0.6331622 0.2336755), wk = 0.0028409 k( 289) = ( 0.6299144 0.6299144 0.2401713), wk = 0.0028409 k( 290) = ( 0.6266665 0.6266665 0.2466670), wk = 0.0028409 k( 291) = ( 0.6234186 0.6234186 0.2531627), wk = 0.0028409 k( 292) = ( 0.6201708 0.6201708 0.2596584), wk = 0.0028409 k( 293) = ( 0.6169229 0.6169229 0.2661541), wk = 0.0028409 k( 294) = ( 0.6136751 0.6136751 0.2726498), wk = 0.0028409 k( 295) = ( 0.6104272 0.6104272 0.2791456), wk = 0.0028409 k( 296) = ( 0.6071794 0.6071794 0.2856413), wk = 0.0028409 k( 297) = ( 0.6039315 0.6039315 0.2921370), wk = 0.0028409 k( 298) = ( 0.6006836 0.6006836 0.2986327), wk = 0.0028409 k( 299) = ( 0.5974358 0.5974358 0.3051284), wk = 0.0028409 k( 300) = ( 0.5941879 0.5941879 0.3116242), wk = 0.0028409 k( 301) = ( 0.5909401 0.5909401 0.3181199), wk = 0.0028409 k( 302) = ( 0.5876922 0.5876922 0.3246156), wk = 0.0028409 k( 303) = ( 0.5844443 0.5844443 0.3311113), wk = 0.0028409 k( 304) = ( 0.5811965 0.5811965 0.3376070), wk = 0.0028409 k( 305) = ( 0.5779486 0.5779486 0.3441028), wk = 0.0028409 k( 306) = ( 0.5747008 0.5747008 0.3505985), wk = 0.0028409 k( 307) = ( 0.5714529 0.5714529 0.3570942), wk = 0.0028409 k( 308) = ( 0.5682050 0.5682050 0.3635899), wk = 0.0028409 k( 309) = ( 0.5649572 0.5649572 0.3700856), wk = 0.0028409 k( 310) = ( 0.5617093 0.5617093 0.3765813), wk = 0.0028409 k( 311) = ( 0.5584615 0.5584615 0.3830771), wk = 0.0028409 k( 312) = ( 0.5552136 0.5552136 0.3895728), wk = 0.0028409 k( 313) = ( 0.5519658 0.5519658 0.3960685), wk = 0.0028409 k( 314) = ( 0.5487179 0.5487179 0.4025642), wk = 0.0028409 k( 315) = ( 0.5454700 0.5454700 0.4090599), wk = 0.0028409 k( 316) = ( 0.5422222 0.5422222 0.4155557), wk = 0.0028409 k( 317) = ( 0.5389743 0.5389743 0.4220514), wk = 0.0028409 k( 318) = ( 0.5357264 0.5357264 0.4285471), wk = 0.0028409 k( 319) = ( 0.5324786 0.5324786 0.4350428), wk = 0.0028409 k( 320) = ( 0.5292307 0.5292307 0.4415385), wk = 0.0028409 k( 321) = ( 0.5259829 0.5259829 0.4480343), wk = 0.0028409 k( 322) = ( 0.5227350 0.5227350 0.4545300), wk = 0.0028409 k( 323) = ( 0.5194872 0.5194872 0.4610257), wk = 0.0028409 k( 324) = ( 0.5162393 0.5162393 0.4675214), wk = 0.0028409 k( 325) = ( 0.5129914 0.5129914 0.4740171), wk = 0.0028409 k( 326) = ( 0.5097436 0.5097436 0.4805128), wk = 0.0028409 k( 327) = ( 0.5064957 0.5064957 0.4870086), wk = 0.0028409 k( 328) = ( 0.5032479 0.5032479 0.4935043), wk = 0.0028409 k( 329) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028409 k( 330) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0028409 k( 331) = ( 0.5138772 0.0157887 0.0157887), wk = 0.0028409 k( 332) = ( 0.5277544 0.0315773 0.0315773), wk = 0.0028409 k( 333) = ( 0.5416317 0.0473660 0.0473660), wk = 0.0028409 k( 334) = ( 0.5555089 0.0631547 0.0631547), wk = 0.0028409 k( 335) = ( 0.5693861 0.0789433 0.0789433), wk = 0.0028409 k( 336) = ( 0.5832633 0.0947320 0.0947320), wk = 0.0028409 k( 337) = ( 0.5971405 0.1105207 0.1105207), wk = 0.0028409 k( 338) = ( 0.6110177 0.1263093 0.1263093), wk = 0.0028409 k( 339) = ( 0.6248949 0.1420980 0.1420980), wk = 0.0028409 k( 340) = ( 0.6387722 0.1578866 0.1578866), wk = 0.0028409 k( 341) = ( 0.6526494 0.1736753 0.1736753), wk = 0.0028409 k( 342) = ( 0.6665266 0.1894640 0.1894640), wk = 0.0028409 k( 343) = ( 0.6804038 0.2052526 0.2052526), wk = 0.0028409 k( 344) = ( 0.6942810 0.2210413 0.2210413), wk = 0.0028409 k( 345) = ( 0.7081582 0.2368300 0.2368300), wk = 0.0028409 k( 346) = ( 0.7220355 0.2526186 0.2526186), wk = 0.0028409 k( 347) = ( 0.7359127 0.2684073 0.2684073), wk = 0.0028409 k( 348) = ( 0.7497899 0.2841960 0.2841960), wk = 0.0028409 k( 349) = ( 0.7636671 0.2999846 0.2999846), wk = 0.0028409 k( 350) = ( 0.7775443 0.3157733 0.3157733), wk = 0.0028409 k( 351) = ( 0.7914216 0.3315620 0.3315620), wk = 0.0028409 k( 352) = ( 0.8052988 0.3473506 0.3473506), wk = 0.0028409 Dense grid: 37609 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 27943 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 200, 32) NL pseudopotentials 0.09 Mb ( 100, 56) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1044) G-vector shells 0.01 Mb ( 837) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.39 Mb ( 200, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.05 Mb ( 56, 2, 32) Check: negative/imaginary core charge= -0.000007 0.000000 The potential is recalculated from file : ./NaCNO.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.2 secs Computing kpt #: 2 total cpu time spent up to now is 3.7 secs Computing kpt #: 3 total cpu time spent up to now is 4.1 secs Computing kpt #: 4 total cpu time spent up to now is 4.4 secs Computing kpt #: 5 total cpu time spent up to now is 4.8 secs Computing kpt #: 6 total cpu time spent up to now is 5.1 secs Computing kpt #: 7 total cpu time spent up to now is 5.5 secs Computing kpt #: 8 total cpu time spent up to now is 5.8 secs Computing kpt #: 9 total cpu time spent up to now is 6.1 secs Computing kpt #: 10 total cpu time spent up to now is 6.4 secs Computing kpt #: 11 total cpu time spent up to now is 6.8 secs Computing kpt #: 12 total cpu time spent up to now is 7.1 secs Computing kpt #: 13 total cpu time spent up to now is 7.5 secs Computing kpt #: 14 total cpu time spent up to now is 7.8 secs Computing kpt #: 15 total cpu time spent up to now is 8.1 secs Computing kpt #: 16 total cpu time spent up to now is 8.4 secs Computing kpt #: 17 total cpu time spent up to now is 8.7 secs Computing kpt #: 18 total cpu time spent up to now is 9.0 secs Computing kpt #: 19 total cpu time spent up to now is 9.4 secs Computing kpt #: 20 total cpu time spent up to now is 9.8 secs Computing kpt #: 21 total cpu time spent up to now is 10.1 secs Computing kpt #: 22 total cpu time spent up to now is 10.5 secs Computing kpt #: 23 total cpu time spent up to now is 10.9 secs Computing kpt #: 24 total cpu time spent up to now is 11.2 secs Computing kpt #: 25 total cpu time spent up to now is 11.6 secs Computing kpt #: 26 total cpu time spent up to now is 12.0 secs Computing kpt #: 27 total cpu time spent up to now is 12.4 secs Computing kpt #: 28 total cpu time spent up to now is 12.8 secs Computing kpt #: 29 total cpu time spent up to now is 13.2 secs Computing kpt #: 30 total cpu time spent up to now is 13.5 secs Computing kpt #: 31 total cpu time spent up to now is 14.0 secs Computing kpt #: 32 total cpu time spent up to now is 14.3 secs Computing kpt #: 33 total cpu time spent up to now is 14.8 secs Computing kpt #: 34 total cpu time spent up to now is 15.1 secs Computing kpt #: 35 total cpu time spent up to now is 15.5 secs Computing kpt #: 36 total cpu time spent up to now is 15.9 secs Computing kpt #: 37 total cpu time spent up to now is 16.3 secs Computing kpt #: 38 total cpu time spent up to now is 16.7 secs Computing kpt #: 39 total cpu time spent up to now is 17.0 secs Computing kpt #: 40 total cpu time spent up to now is 17.3 secs Computing kpt #: 41 total cpu time spent up to now is 17.7 secs Computing kpt #: 42 total cpu time spent up to now is 18.0 secs Computing kpt #: 43 total cpu time spent up to now is 18.4 secs Computing kpt #: 44 total cpu time spent up to now is 18.8 secs Computing kpt #: 45 total cpu time spent up to now is 19.1 secs Computing kpt #: 46 total cpu time spent up to now is 19.5 secs Computing kpt #: 47 total cpu time spent up to now is 19.9 secs Computing kpt #: 48 total cpu time spent up to now is 20.3 secs Computing kpt #: 49 total cpu time spent up to now is 20.7 secs Computing kpt #: 50 total cpu time spent up to now is 21.1 secs Computing kpt #: 51 total cpu time spent up to now is 21.4 secs Computing kpt #: 52 total cpu time spent up to now is 21.8 secs Computing kpt #: 53 total cpu time spent up to now is 22.1 secs Computing kpt #: 54 total cpu time spent up to now is 22.5 secs Computing kpt #: 55 total cpu time spent up to now is 22.8 secs Computing kpt #: 56 total cpu time spent up to now is 23.2 secs Computing kpt #: 57 total cpu time spent up to now is 23.5 secs Computing kpt #: 58 total cpu time spent up to now is 23.8 secs Computing kpt #: 59 total cpu time spent up to now is 24.1 secs Computing kpt #: 60 total cpu time spent up to now is 24.5 secs Computing kpt #: 61 total cpu time spent up to now is 24.8 secs Computing kpt #: 62 total cpu time spent up to now is 25.1 secs Computing kpt #: 63 total cpu time spent up to now is 25.7 secs Computing kpt #: 64 total cpu time spent up to now is 26.1 secs Computing kpt #: 65 total cpu time spent up to now is 26.4 secs Computing kpt #: 66 total cpu time spent up to now is 26.8 secs Computing kpt #: 67 total cpu time spent up to now is 27.1 secs Computing kpt #: 68 total cpu time spent up to now is 27.5 secs Computing kpt #: 69 total cpu time spent up to now is 27.8 secs Computing kpt #: 70 total cpu time spent up to now is 28.1 secs Computing kpt #: 71 total cpu time spent up to now is 28.5 secs Computing kpt #: 72 total cpu time spent up to now is 28.9 secs Computing kpt #: 73 total cpu time spent up to now is 29.3 secs Computing kpt #: 74 total cpu time spent up to now is 29.6 secs Computing kpt #: 75 total cpu time spent up to now is 30.0 secs Computing kpt #: 76 total cpu time spent up to now is 30.3 secs Computing kpt #: 77 total cpu time spent up to now is 30.6 secs Computing kpt #: 78 total cpu time spent up to now is 30.9 secs Computing kpt #: 79 total cpu time spent up to now is 31.3 secs Computing kpt #: 80 total cpu time spent up to now is 31.6 secs Computing kpt #: 81 total cpu time spent up to now is 32.0 secs Computing kpt #: 82 total cpu time spent up to now is 32.4 secs Computing kpt #: 83 total cpu time spent up to now is 32.7 secs Computing kpt #: 84 total cpu time spent up to now is 33.1 secs Computing kpt #: 85 total cpu time spent up to now is 33.5 secs Computing kpt #: 86 total cpu time spent up to now is 33.9 secs Computing kpt #: 87 total cpu time spent up to now is 34.3 secs Computing kpt #: 88 total cpu time spent up to now is 34.6 secs Computing kpt #: 89 total cpu time spent up to now is 35.0 secs Computing kpt #: 90 total cpu time spent up to now is 35.3 secs Computing kpt #: 91 total cpu time spent up to now is 35.7 secs Computing kpt #: 92 total cpu time spent up to now is 36.1 secs Computing kpt #: 93 total cpu time spent up to now is 36.5 secs Computing kpt #: 94 total cpu time spent up to now is 36.9 secs Computing kpt #: 95 total cpu time spent up to now is 37.3 secs Computing kpt #: 96 total cpu time spent up to now is 37.7 secs Computing kpt #: 97 total cpu time spent up to now is 38.2 secs Computing kpt #: 98 total cpu time spent up to now is 38.6 secs Computing kpt #: 99 total cpu time spent up to now is 38.9 secs Computing kpt #: 100 total cpu time spent up to now is 39.3 secs Computing kpt #: 101 total cpu time spent up to now is 39.7 secs Computing kpt #: 102 total cpu time spent up to now is 40.1 secs Computing kpt #: 103 total cpu time spent up to now is 40.5 secs Computing kpt #: 104 total cpu time spent up to now is 40.9 secs Computing kpt #: 105 total cpu time spent up to now is 41.3 secs Computing kpt #: 106 total cpu time spent up to now is 41.6 secs Computing kpt #: 107 total cpu time spent up to now is 41.9 secs Computing kpt #: 108 total cpu time spent up to now is 42.3 secs Computing kpt #: 109 total cpu time spent up to now is 42.7 secs Computing kpt #: 110 total cpu time spent up to now is 43.1 secs Computing kpt #: 111 total cpu time spent up to now is 43.4 secs Computing kpt #: 112 total cpu time spent up to now is 43.8 secs Computing kpt #: 113 total cpu time spent up to now is 44.1 secs Computing kpt #: 114 total cpu time spent up to now is 44.5 secs Computing kpt #: 115 total cpu time spent up to now is 44.8 secs Computing kpt #: 116 total cpu time spent up to now is 45.2 secs Computing kpt #: 117 total cpu time spent up to now is 45.5 secs Computing kpt #: 118 total cpu time spent up to now is 45.9 secs Computing kpt #: 119 total cpu time spent up to now is 46.3 secs Computing kpt #: 120 total cpu time spent up to now is 46.7 secs Computing kpt #: 121 total cpu time spent up to now is 47.0 secs Computing kpt #: 122 total cpu time spent up to now is 47.3 secs Computing kpt #: 123 total cpu time spent up to now is 47.7 secs Computing kpt #: 124 total cpu time spent up to now is 48.0 secs Computing kpt #: 125 total cpu time spent up to now is 48.3 secs Computing kpt #: 126 total cpu time spent up to now is 48.6 secs Computing kpt #: 127 total cpu time spent up to now is 48.9 secs Computing kpt #: 128 total cpu time spent up to now is 49.2 secs Computing kpt #: 129 total cpu time spent up to now is 49.5 secs Computing kpt #: 130 total cpu time spent up to now is 49.9 secs Computing kpt #: 131 total cpu time spent up to now is 50.2 secs Computing kpt #: 132 total cpu time spent up to now is 50.5 secs Computing kpt #: 133 total cpu time spent up to now is 50.9 secs Computing kpt #: 134 total cpu time spent up to now is 51.2 secs Computing kpt #: 135 total cpu time spent up to now is 51.5 secs Computing kpt #: 136 total cpu time spent up to now is 51.8 secs Computing kpt #: 137 total cpu time spent up to now is 52.1 secs Computing kpt #: 138 total cpu time spent up to now is 52.3 secs Computing kpt #: 139 total cpu time spent up to now is 52.6 secs Computing kpt #: 140 total cpu time spent up to now is 52.9 secs Computing kpt #: 141 total cpu time spent up to now is 53.2 secs Computing kpt #: 142 total cpu time spent up to now is 53.5 secs Computing kpt #: 143 total cpu time spent up to now is 53.8 secs Computing kpt #: 144 total cpu time spent up to now is 54.1 secs Computing kpt #: 145 total cpu time spent up to now is 54.4 secs Computing kpt #: 146 total cpu time spent up to now is 54.7 secs Computing kpt #: 147 total cpu time spent up to now is 55.0 secs Computing kpt #: 148 total cpu time spent up to now is 55.3 secs Computing kpt #: 149 total cpu time spent up to now is 55.7 secs Computing kpt #: 150 total cpu time spent up to now is 56.0 secs Computing kpt #: 151 total cpu time spent up to now is 56.4 secs Computing kpt #: 152 total cpu time spent up to now is 56.7 secs Computing kpt #: 153 total cpu time spent up to now is 57.0 secs Computing kpt #: 154 total cpu time spent up to now is 57.3 secs Computing kpt #: 155 total cpu time spent up to now is 57.7 secs Computing kpt #: 156 total cpu time spent up to now is 58.0 secs Computing kpt #: 157 total cpu time spent up to now is 58.3 secs Computing kpt #: 158 total cpu time spent up to now is 58.7 secs Computing kpt #: 159 total cpu time spent up to now is 59.0 secs Computing kpt #: 160 total cpu time spent up to now is 59.4 secs Computing kpt #: 161 total cpu time spent up to now is 59.7 secs Computing kpt #: 162 total cpu time spent up to now is 60.1 secs Computing kpt #: 163 total cpu time spent up to now is 60.4 secs Computing kpt #: 164 total cpu time spent up to now is 60.7 secs Computing kpt #: 165 total cpu time spent up to now is 61.0 secs Computing kpt #: 166 total cpu time spent up to now is 61.3 secs Computing kpt #: 167 total cpu time spent up to now is 61.7 secs Computing kpt #: 168 total cpu time spent up to now is 62.0 secs Computing kpt #: 169 total cpu time spent up to now is 62.3 secs Computing kpt #: 170 total cpu time spent up to now is 62.7 secs Computing kpt #: 171 total cpu time spent up to now is 63.0 secs Computing kpt #: 172 total cpu time spent up to now is 63.3 secs Computing kpt #: 173 total cpu time spent up to now is 63.7 secs Computing kpt #: 174 total cpu time spent up to now is 64.0 secs Computing kpt #: 175 total cpu time spent up to now is 64.3 secs Computing kpt #: 176 total cpu time spent up to now is 64.7 secs Computing kpt #: 177 total cpu time spent up to now is 65.1 secs Computing kpt #: 178 total cpu time spent up to now is 65.4 secs Computing kpt #: 179 total cpu time spent up to now is 65.8 secs Computing kpt #: 180 total cpu time spent up to now is 66.1 secs Computing kpt #: 181 total cpu time spent up to now is 66.4 secs Computing kpt #: 182 total cpu time spent up to now is 66.8 secs Computing kpt #: 183 total cpu time spent up to now is 67.1 secs Computing kpt #: 184 total cpu time spent up to now is 67.5 secs Computing kpt #: 185 total cpu time spent up to now is 67.8 secs Computing kpt #: 186 total cpu time spent up to now is 68.1 secs Computing kpt #: 187 total cpu time spent up to now is 68.4 secs Computing kpt #: 188 total cpu time spent up to now is 68.8 secs Computing kpt #: 189 total cpu time spent up to now is 69.1 secs Computing kpt #: 190 total cpu time spent up to now is 69.5 secs Computing kpt #: 191 total cpu time spent up to now is 69.8 secs Computing kpt #: 192 total cpu time spent up to now is 70.1 secs Computing kpt #: 193 total cpu time spent up to now is 70.4 secs Computing kpt #: 194 total cpu time spent up to now is 70.8 secs Computing kpt #: 195 total cpu time spent up to now is 71.2 secs Computing kpt #: 196 total cpu time spent up to now is 71.5 secs Computing kpt #: 197 total cpu time spent up to now is 71.8 secs Computing kpt #: 198 total cpu time spent up to now is 72.2 secs Computing kpt #: 199 total cpu time spent up to now is 72.5 secs Computing kpt #: 200 total cpu time spent up to now is 72.9 secs Computing kpt #: 201 total cpu time spent up to now is 73.4 secs Computing kpt #: 202 total cpu time spent up to now is 73.7 secs Computing kpt #: 203 total cpu time spent up to now is 74.1 secs Computing kpt #: 204 total cpu time spent up to now is 74.5 secs Computing kpt #: 205 total cpu time spent up to now is 74.9 secs Computing kpt #: 206 total cpu time spent up to now is 75.4 secs Computing kpt #: 207 total cpu time spent up to now is 75.7 secs Computing kpt #: 208 total cpu time spent up to now is 76.2 secs Computing kpt #: 209 total cpu time spent up to now is 76.5 secs Computing kpt #: 210 total cpu time spent up to now is 76.9 secs Computing kpt #: 211 total cpu time spent up to now is 77.3 secs Computing kpt #: 212 total cpu time spent up to now is 77.7 secs Computing kpt #: 213 total cpu time spent up to now is 78.1 secs Computing kpt #: 214 total cpu time spent up to now is 78.5 secs Computing kpt #: 215 total cpu time spent up to now is 78.9 secs Computing kpt #: 216 total cpu time spent up to now is 79.3 secs Computing kpt #: 217 total cpu time spent up to now is 79.7 secs Computing kpt #: 218 total cpu time spent up to now is 80.1 secs Computing kpt #: 219 total cpu time spent up to now is 80.5 secs Computing kpt #: 220 total cpu time spent up to now is 80.9 secs Computing kpt #: 221 total cpu time spent up to now is 81.3 secs Computing kpt #: 222 total cpu time spent up to now is 81.6 secs Computing kpt #: 223 total cpu time spent up to now is 82.0 secs Computing kpt #: 224 total cpu time spent up to now is 82.3 secs Computing kpt #: 225 total cpu time spent up to now is 82.7 secs Computing kpt #: 226 total cpu time spent up to now is 83.0 secs Computing kpt #: 227 total cpu time spent up to now is 83.4 secs Computing kpt #: 228 total cpu time spent up to now is 83.7 secs Computing kpt #: 229 total cpu time spent up to now is 84.1 secs Computing kpt #: 230 total cpu time spent up to now is 84.5 secs Computing kpt #: 231 total cpu time spent up to now is 84.9 secs Computing kpt #: 232 total cpu time spent up to now is 85.3 secs Computing kpt #: 233 total cpu time spent up to now is 85.7 secs Computing kpt #: 234 total cpu time spent up to now is 86.1 secs Computing kpt #: 235 total cpu time spent up to now is 86.6 secs Computing kpt #: 236 total cpu time spent up to now is 87.1 secs Computing kpt #: 237 total cpu time spent up to now is 87.5 secs Computing kpt #: 238 total cpu time spent up to now is 88.0 secs Computing kpt #: 239 total cpu time spent up to now is 88.4 secs Computing kpt #: 240 total cpu time spent up to now is 88.8 secs Computing kpt #: 241 total cpu time spent up to now is 89.2 secs Computing kpt #: 242 total cpu time spent up to now is 89.6 secs Computing kpt #: 243 total cpu time spent up to now is 90.0 secs Computing kpt #: 244 total cpu time spent up to now is 90.3 secs Computing kpt #: 245 total cpu time spent up to now is 90.7 secs Computing kpt #: 246 total cpu time spent up to now is 91.1 secs Computing kpt #: 247 total cpu time spent up to now is 91.4 secs Computing kpt #: 248 total cpu time spent up to now is 91.7 secs Computing kpt #: 249 total cpu time spent up to now is 92.1 secs Computing kpt #: 250 total cpu time spent up to now is 92.5 secs Computing kpt #: 251 total cpu time spent up to now is 92.9 secs Computing kpt #: 252 total cpu time spent up to now is 93.3 secs Computing kpt #: 253 total cpu time spent up to now is 93.6 secs Computing kpt #: 254 total cpu time spent up to now is 94.0 secs Computing kpt #: 255 total cpu time spent up to now is 94.4 secs Computing kpt #: 256 total cpu time spent up to now is 94.7 secs Computing kpt #: 257 total cpu time spent up to now is 95.1 secs Computing kpt #: 258 total cpu time spent up to now is 95.4 secs Computing kpt #: 259 total cpu time spent up to now is 95.8 secs Computing kpt #: 260 total cpu time spent up to now is 96.2 secs Computing kpt #: 261 total cpu time spent up to now is 96.5 secs Computing kpt #: 262 total cpu time spent up to now is 96.9 secs Computing kpt #: 263 total cpu time spent up to now is 97.2 secs Computing kpt #: 264 total cpu time spent up to now is 97.6 secs Computing kpt #: 265 total cpu time spent up to now is 98.0 secs Computing kpt #: 266 total cpu time spent up to now is 98.4 secs Computing kpt #: 267 total cpu time spent up to now is 98.7 secs Computing kpt #: 268 total cpu time spent up to now is 99.1 secs Computing kpt #: 269 total cpu time spent up to now is 99.5 secs Computing kpt #: 270 total cpu time spent up to now is 99.9 secs Computing kpt #: 271 total cpu time spent up to now is 100.3 secs Computing kpt #: 272 total cpu time spent up to now is 100.6 secs Computing kpt #: 273 total cpu time spent up to now is 100.9 secs Computing kpt #: 274 total cpu time spent up to now is 101.3 secs Computing kpt #: 275 total cpu time spent up to now is 101.6 secs Computing kpt #: 276 total cpu time spent up to now is 102.0 secs Computing kpt #: 277 total cpu time spent up to now is 102.3 secs Computing kpt #: 278 total cpu time spent up to now is 102.7 secs Computing kpt #: 279 total cpu time spent up to now is 103.1 secs Computing kpt #: 280 total cpu time spent up to now is 103.4 secs Computing kpt #: 281 total cpu time spent up to now is 103.7 secs Computing kpt #: 282 total cpu time spent up to now is 104.1 secs Computing kpt #: 283 total cpu time spent up to now is 104.5 secs Computing kpt #: 284 total cpu time spent up to now is 104.9 secs Computing kpt #: 285 total cpu time spent up to now is 105.3 secs Computing kpt #: 286 total cpu time spent up to now is 105.7 secs Computing kpt #: 287 total cpu time spent up to now is 106.0 secs Computing kpt #: 288 total cpu time spent up to now is 106.4 secs Computing kpt #: 289 total cpu time spent up to now is 106.8 secs Computing kpt #: 290 total cpu time spent up to now is 107.2 secs Computing kpt #: 291 total cpu time spent up to now is 107.6 secs Computing kpt #: 292 total cpu time spent up to now is 107.9 secs Computing kpt #: 293 total cpu time spent up to now is 108.3 secs Computing kpt #: 294 total cpu time spent up to now is 108.7 secs Computing kpt #: 295 total cpu time spent up to now is 109.0 secs Computing kpt #: 296 total cpu time spent up to now is 109.4 secs Computing kpt #: 297 total cpu time spent up to now is 109.8 secs Computing kpt #: 298 total cpu time spent up to now is 110.1 secs Computing kpt #: 299 total cpu time spent up to now is 110.5 secs Computing kpt #: 300 total cpu time spent up to now is 110.9 secs Computing kpt #: 301 total cpu time spent up to now is 111.3 secs Computing kpt #: 302 total cpu time spent up to now is 111.6 secs Computing kpt #: 303 total cpu time spent up to now is 112.0 secs Computing kpt #: 304 total cpu time spent up to now is 112.3 secs Computing kpt #: 305 total cpu time spent up to now is 112.6 secs Computing kpt #: 306 total cpu time spent up to now is 113.0 secs Computing kpt #: 307 total cpu time spent up to now is 113.4 secs Computing kpt #: 308 total cpu time spent up to now is 113.7 secs Computing kpt #: 309 total cpu time spent up to now is 113.9 secs Computing kpt #: 310 total cpu time spent up to now is 114.2 secs Computing kpt #: 311 total cpu time spent up to now is 114.5 secs Computing kpt #: 312 total cpu time spent up to now is 114.8 secs Computing kpt #: 313 total cpu time spent up to now is 115.2 secs Computing kpt #: 314 total cpu time spent up to now is 115.5 secs Computing kpt #: 315 total cpu time spent up to now is 115.8 secs Computing kpt #: 316 total cpu time spent up to now is 116.1 secs Computing kpt #: 317 total cpu time spent up to now is 116.4 secs Computing kpt #: 318 total cpu time spent up to now is 116.6 secs Computing kpt #: 319 total cpu time spent up to now is 117.0 secs Computing kpt #: 320 total cpu time spent up to now is 117.3 secs Computing kpt #: 321 total cpu time spent up to now is 117.6 secs Computing kpt #: 322 total cpu time spent up to now is 118.0 secs Computing kpt #: 323 total cpu time spent up to now is 118.3 secs Computing kpt #: 324 total cpu time spent up to now is 118.6 secs Computing kpt #: 325 total cpu time spent up to now is 118.9 secs Computing kpt #: 326 total cpu time spent up to now is 119.3 secs Computing kpt #: 327 total cpu time spent up to now is 119.6 secs Computing kpt #: 328 total cpu time spent up to now is 119.9 secs Computing kpt #: 329 total cpu time spent up to now is 120.2 secs Computing kpt #: 330 total cpu time spent up to now is 120.5 secs Computing kpt #: 331 total cpu time spent up to now is 120.9 secs Computing kpt #: 332 total cpu time spent up to now is 121.2 secs Computing kpt #: 333 total cpu time spent up to now is 121.5 secs Computing kpt #: 334 total cpu time spent up to now is 121.9 secs Computing kpt #: 335 total cpu time spent up to now is 122.2 secs Computing kpt #: 336 total cpu time spent up to now is 122.5 secs Computing kpt #: 337 total cpu time spent up to now is 122.9 secs Computing kpt #: 338 total cpu time spent up to now is 123.2 secs Computing kpt #: 339 total cpu time spent up to now is 123.5 secs Computing kpt #: 340 total cpu time spent up to now is 123.9 secs Computing kpt #: 341 total cpu time spent up to now is 124.3 secs Computing kpt #: 342 total cpu time spent up to now is 124.7 secs Computing kpt #: 343 total cpu time spent up to now is 125.0 secs Computing kpt #: 344 total cpu time spent up to now is 125.3 secs Computing kpt #: 345 total cpu time spent up to now is 125.6 secs Computing kpt #: 346 total cpu time spent up to now is 126.0 secs Computing kpt #: 347 total cpu time spent up to now is 126.4 secs Computing kpt #: 348 total cpu time spent up to now is 126.7 secs Computing kpt #: 349 total cpu time spent up to now is 127.0 secs Computing kpt #: 350 total cpu time spent up to now is 127.4 secs Computing kpt #: 351 total cpu time spent up to now is 127.8 secs Computing kpt #: 352 total cpu time spent up to now is 128.2 secs ethr = 4.17E-08, avg # of iterations = 14.2 total cpu time spent up to now is 128.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3493 PWs) bands (ev): -47.8013 -47.8013 -21.1066 -21.1066 -19.8303 -19.8303 -19.6578 -19.6578 -19.6479 -19.6479 -14.1764 -14.1764 -5.9087 -5.9087 -3.6411 -3.6411 -3.6244 -3.6244 -1.7434 -1.7434 1.4690 1.4690 1.4835 1.4835 5.7772 5.7772 9.7154 9.7154 9.7309 9.7309 11.1910 11.1910 k = 0.0096-0.0121-0.0076 ( 3497 PWs) bands (ev): -47.8013 -47.8013 -21.1066 -21.1064 -19.8312 -19.8296 -19.6586 -19.6571 -19.6479 -19.6479 -14.1763 -14.1763 -5.9085 -5.9084 -3.6417 -3.6416 -3.6250 -3.6250 -1.7433 -1.7432 1.4683 1.4683 1.4828 1.4828 5.7798 5.7798 9.7136 9.7136 9.7293 9.7293 11.1928 11.1928 k = 0.0192-0.0243-0.0152 ( 3496 PWs) bands (ev): -47.8013 -47.8013 -21.1065 -21.1062 -19.8320 -19.8289 -19.6594 -19.6566 -19.6478 -19.6478 -14.1759 -14.1759 -5.9077 -5.9076 -3.6437 -3.6434 -3.6266 -3.6266 -1.7429 -1.7428 1.4660 1.4660 1.4810 1.4810 5.7876 5.7876 9.7068 9.7069 9.7262 9.7262 11.1980 11.1981 k = 0.0288-0.0364-0.0227 ( 3500 PWs) bands (ev): -47.8013 -47.8013 -21.1062 -21.1058 -19.8328 -19.8282 -19.6603 -19.6561 -19.6478 -19.6477 -14.1753 -14.1753 -5.9065 -5.9063 -3.6472 -3.6468 -3.6289 -3.6289 -1.7422 -1.7420 1.4617 1.4618 1.4784 1.4784 5.8005 5.8006 9.6931 9.6932 9.7235 9.7235 11.2067 11.2068 k = 0.0385-0.0486-0.0303 ( 3498 PWs) bands (ev): -47.8013 -47.8013 -21.1059 -21.1053 -19.8337 -19.8275 -19.6613 -19.6558 -19.6477 -19.6475 -14.1745 -14.1744 -5.9047 -5.9045 -3.6526 -3.6522 -3.6315 -3.6314 -1.7412 -1.7410 1.4550 1.4551 1.4755 1.4755 5.8186 5.8187 9.6729 9.6729 9.7212 9.7212 11.2189 11.2190 k = 0.0481-0.0607-0.0379 ( 3494 PWs) bands (ev): -47.8012 -47.8012 -21.1054 -21.1047 -19.8345 -19.8269 -19.6622 -19.6556 -19.6476 -19.6472 -14.1734 -14.1733 -5.9025 -5.9023 -3.6602 -3.6597 -3.6342 -3.6341 -1.7399 -1.7396 1.4458 1.4459 1.4726 1.4726 5.8417 5.8418 9.6468 9.6469 9.7191 9.7191 11.2345 11.2346 k = 0.0577-0.0729-0.0455 ( 3488 PWs) bands (ev): -47.8012 -47.8012 -21.1048 -21.1040 -19.8354 -19.8263 -19.6632 -19.6555 -19.6475 -19.6468 -14.1721 -14.1720 -5.8998 -5.8995 -3.6700 -3.6693 -3.6369 -3.6368 -1.7384 -1.7380 1.4342 1.4343 1.4696 1.4696 5.8697 5.8699 9.6157 9.6158 9.7167 9.7167 11.2533 11.2535 k = 0.0673-0.0850-0.0530 ( 3485 PWs) bands (ev): -47.8012 -47.8012 -21.1041 -21.1032 -19.8363 -19.8257 -19.6643 -19.6556 -19.6475 -19.6464 -14.1706 -14.1705 -5.8966 -5.8962 -3.6817 -3.6809 -3.6397 -3.6396 -1.7365 -1.7361 1.4204 1.4205 1.4663 1.4663 5.9027 5.9029 9.5800 9.5801 9.7140 9.7140 11.2754 11.2756 k = 0.0769-0.0972-0.0606 ( 3483 PWs) bands (ev): -47.8011 -47.8011 -21.1033 -21.1023 -19.8372 -19.8252 -19.6653 -19.6557 -19.6474 -19.6460 -14.1688 -14.1687 -5.8929 -5.8925 -3.6953 -3.6944 -3.6426 -3.6425 -1.7344 -1.7340 1.4046 1.4046 1.4627 1.4627 5.9403 5.9405 9.5403 9.5404 9.7111 9.7111 11.3006 11.3009 k = 0.0865-0.1093-0.0682 ( 3477 PWs) bands (ev): -47.8011 -47.8011 -21.1024 -21.1013 -19.8381 -19.8247 -19.6664 -19.6559 -19.6474 -19.6455 -14.1668 -14.1667 -5.8888 -5.8884 -3.7107 -3.7097 -3.6457 -3.6457 -1.7321 -1.7316 1.3868 1.3869 1.4588 1.4588 5.9826 5.9829 9.4971 9.4972 9.7079 9.7079 11.3289 11.3291 k = 0.0962-0.1214-0.0758 ( 3472 PWs) bands (ev): -47.8010 -47.8010 -21.1014 -21.1001 -19.8390 -19.8243 -19.6675 -19.6561 -19.6473 -19.6451 -14.1646 -14.1645 -5.8842 -5.8837 -3.7277 -3.7266 -3.6491 -3.6490 -1.7294 -1.7289 1.3673 1.3674 1.4545 1.4545 6.0293 6.0296 9.4509 9.4510 9.7043 9.7043 11.3600 11.3603 k = 0.1058-0.1336-0.0834 ( 3470 PWs) bands (ev): -47.8010 -47.8010 -21.1003 -21.0989 -19.8399 -19.8239 -19.6685 -19.6564 -19.6473 -19.6447 -14.1622 -14.1621 -5.8792 -5.8787 -3.7462 -3.7451 -3.6527 -3.6526 -1.7265 -1.7260 1.3462 1.3463 1.4500 1.4500 6.0804 6.0807 9.4020 9.4022 9.7005 9.7005 11.3938 11.3941 k = 0.1154-0.1457-0.0909 ( 3469 PWs) bands (ev): -47.8009 -47.8009 -21.0991 -21.0976 -19.8408 -19.8236 -19.6696 -19.6568 -19.6474 -19.6444 -14.1597 -14.1595 -5.8738 -5.8732 -3.7662 -3.7651 -3.6566 -3.6565 -1.7234 -1.7228 1.3236 1.3237 1.4451 1.4451 6.1356 6.1360 9.3510 9.3512 9.6964 9.6964 11.4302 11.4306 k = 0.1250-0.1579-0.0985 ( 3471 PWs) bands (ev): -47.8009 -47.8009 -21.0978 -21.0962 -19.8417 -19.8234 -19.6707 -19.6571 -19.6474 -19.6441 -14.1569 -14.1567 -5.8680 -5.8674 -3.7876 -3.7863 -3.6606 -3.6606 -1.7201 -1.7194 1.2997 1.2998 1.4398 1.4398 6.1948 6.1952 9.2982 9.2984 9.6920 9.6920 11.4690 11.4694 k = 0.1346-0.1700-0.1061 ( 3470 PWs) bands (ev): -47.8008 -47.8008 -21.0964 -21.0947 -19.8426 -19.8231 -19.6718 -19.6575 -19.6475 -19.6438 -14.1539 -14.1537 -5.8618 -5.8612 -3.8101 -3.8088 -3.6649 -3.6649 -1.7165 -1.7158 1.2746 1.2747 1.4343 1.4343 6.2577 6.2582 9.2439 9.2441 9.6873 9.6873 11.5100 11.5104 k = 0.1442-0.1822-0.1137 ( 3472 PWs) bands (ev): -47.8008 -47.8008 -21.0949 -21.0931 -19.8435 -19.8230 -19.6728 -19.6580 -19.6476 -19.6436 -14.1508 -14.1506 -5.8553 -5.8546 -3.8338 -3.8324 -3.6695 -3.6694 -1.7127 -1.7119 1.2484 1.2485 1.4285 1.4285 6.3243 6.3248 9.1885 9.1887 9.6824 9.6824 11.5529 11.5534 k = 0.1538-0.1943-0.1213 ( 3483 PWs) bands (ev): -47.8007 -47.8007 -21.0934 -21.0915 -19.8444 -19.8229 -19.6739 -19.6584 -19.6478 -19.6435 -14.1475 -14.1473 -5.8485 -5.8477 -3.8585 -3.8571 -3.6742 -3.6742 -1.7087 -1.7079 1.2213 1.2213 1.4224 1.4224 6.3944 6.3949 9.1323 9.1325 9.6773 9.6773 11.5975 11.5981 k = 0.1635-0.2065-0.1288 ( 3478 PWs) bands (ev): -47.8007 -47.8007 -21.0918 -21.0898 -19.8452 -19.8229 -19.6749 -19.6589 -19.6479 -19.6434 -14.1441 -14.1439 -5.8413 -5.8405 -3.8841 -3.8826 -3.6791 -3.6791 -1.7044 -1.7037 1.1933 1.1934 1.4161 1.4161 6.4676 6.4682 9.0754 9.0756 9.6720 9.6720 11.6437 11.6443 k = 0.1731-0.2186-0.1364 ( 3480 PWs) bands (ev): -47.8006 -47.8006 -21.0901 -21.0880 -19.8460 -19.8229 -19.6758 -19.6593 -19.6481 -19.6433 -14.1405 -14.1403 -5.8338 -5.8330 -3.9106 -3.9090 -3.6842 -3.6841 -1.7000 -1.6993 1.1647 1.1648 1.4096 1.4096 6.5439 6.5445 9.0182 9.0184 9.6665 9.6665 11.6909 11.6916 k = 0.1827-0.2307-0.1440 ( 3478 PWs) bands (ev): -47.8005 -47.8005 -21.0884 -21.0862 -19.8468 -19.8229 -19.6768 -19.6598 -19.6483 -19.6433 -14.1368 -14.1366 -5.8261 -5.8253 -3.9377 -3.9360 -3.6894 -3.6894 -1.6955 -1.6947 1.1356 1.1357 1.4029 1.4029 6.6229 6.6236 8.9609 8.9611 9.6608 9.6608 11.7391 11.7398 k = 0.1923-0.2429-0.1516 ( 3476 PWs) bands (ev): -47.8004 -47.8004 -21.0866 -21.0844 -19.8475 -19.8230 -19.6776 -19.6602 -19.6485 -19.6434 -14.1330 -14.1328 -5.8181 -5.8173 -3.9654 -3.9637 -3.6948 -3.6947 -1.6908 -1.6900 1.1061 1.1061 1.3960 1.3960 6.7046 6.7053 8.9037 8.9039 9.6550 9.6550 11.7876 11.7884 k = 0.2019-0.2550-0.1591 ( 3474 PWs) bands (ev): -47.8004 -47.8004 -21.0847 -21.0825 -19.8482 -19.8231 -19.6785 -19.6607 -19.6488 -19.6435 -14.1291 -14.1289 -5.8100 -5.8090 -3.9936 -3.9918 -3.7002 -3.7002 -1.6859 -1.6851 1.0763 1.0763 1.3890 1.3890 6.7887 6.7894 8.8467 8.8470 9.6492 9.6492 11.8361 11.8370 k = 0.2115-0.2672-0.1667 ( 3470 PWs) bands (ev): -47.8003 -47.8003 -21.0828 -21.0805 -19.8489 -19.8233 -19.6792 -19.6611 -19.6490 -19.6436 -14.1251 -14.1249 -5.8016 -5.8006 -4.0221 -4.0203 -3.7058 -3.7058 -1.6809 -1.6801 1.0464 1.0464 1.3819 1.3819 6.8748 6.8756 8.7903 8.7906 9.6432 9.6432 11.8840 11.8850 k = 0.2212-0.2793-0.1743 ( 3475 PWs) bands (ev): -47.8002 -47.8002 -21.0809 -21.0786 -19.8496 -19.8236 -19.6800 -19.6616 -19.6494 -19.6439 -14.1211 -14.1209 -5.7931 -5.7921 -4.0510 -4.0491 -3.7114 -3.7114 -1.6758 -1.6750 1.0163 1.0163 1.3747 1.3747 6.9629 6.9637 8.7346 8.7349 9.6371 9.6371 11.9304 11.9316 k = 0.2308-0.2915-0.1819 ( 3483 PWs) bands (ev): -47.8001 -47.8001 -21.0790 -21.0766 -19.8502 -19.8239 -19.6807 -19.6621 -19.6497 -19.6442 -14.1170 -14.1167 -5.7845 -5.7834 -4.0799 -4.0781 -3.7172 -3.7171 -1.6706 -1.6698 0.9864 0.9864 1.3675 1.3675 7.0526 7.0534 8.6798 8.6801 9.6310 9.6310 11.9745 11.9759 k = 0.2404-0.3036-0.1895 ( 3487 PWs) bands (ev): -47.8001 -47.8001 -21.0770 -21.0746 -19.8507 -19.8243 -19.6813 -19.6625 -19.6501 -19.6446 -14.1128 -14.1126 -5.7757 -5.7746 -4.1090 -4.1071 -3.7229 -3.7228 -1.6653 -1.6645 0.9566 0.9566 1.3602 1.3602 7.1436 7.1444 8.6261 8.6265 9.6249 9.6249 12.0148 12.0164 k = 0.2500-0.3158-0.1970 ( 3490 PWs) bands (ev): -47.8000 -47.8000 -21.0751 -21.0727 -19.8513 -19.8247 -19.6819 -19.6630 -19.6505 -19.6450 -14.1086 -14.1084 -5.7669 -5.7658 -4.1380 -4.1361 -3.7286 -3.7286 -1.6600 -1.6592 0.9270 0.9270 1.3529 1.3529 7.2356 7.2364 8.5738 8.5742 9.6188 9.6188 12.0495 12.0513 k = 0.2596-0.3279-0.2046 ( 3491 PWs) bands (ev): -47.7999 -47.7999 -21.0731 -21.0707 -19.8517 -19.8251 -19.6824 -19.6634 -19.6509 -19.6455 -14.1045 -14.1042 -5.7580 -5.7569 -4.1668 -4.1649 -3.7343 -3.7343 -1.6547 -1.6539 0.8979 0.8979 1.3456 1.3456 7.3281 7.3290 8.5232 8.5237 9.6127 9.6127 12.0759 12.0781 k = 0.2692-0.3401-0.2122 ( 3493 PWs) bands (ev): -47.7998 -47.7998 -21.0711 -21.0687 -19.8521 -19.8256 -19.6829 -19.6639 -19.6513 -19.6460 -14.1003 -14.1000 -5.7491 -5.7480 -4.1954 -4.1935 -3.7400 -3.7400 -1.6493 -1.6485 0.8692 0.8692 1.3384 1.3384 7.4208 7.4217 8.4746 8.4752 9.6066 9.6066 12.0909 12.0934 k = 0.2788-0.3522-0.2198 ( 3491 PWs) bands (ev): -47.7998 -47.7998 -21.0691 -21.0668 -19.8524 -19.8262 -19.6832 -19.6643 -19.6517 -19.6465 -14.0961 -14.0959 -5.7403 -5.7391 -4.2237 -4.2217 -3.7457 -3.7457 -1.6439 -1.6432 0.8410 0.8411 1.3312 1.3312 7.5129 7.5137 8.4287 8.4293 9.6006 9.6006 12.0913 12.0942 k = 0.2885-0.3643-0.2274 ( 3493 PWs) bands (ev): -47.7997 -47.7997 -21.0672 -21.0648 -19.8527 -19.8267 -19.6835 -19.6647 -19.6522 -19.6472 -14.0920 -14.0917 -5.7315 -5.7303 -4.2515 -4.2496 -3.7513 -3.7512 -1.6386 -1.6379 0.8135 0.8136 1.3242 1.3242 7.6035 7.6043 8.3862 8.3869 9.5947 9.5947 12.0752 12.0783 k = 0.2981-0.3765-0.2349 ( 3499 PWs) bands (ev): -47.7996 -47.7996 -21.0653 -21.0629 -19.8530 -19.8274 -19.6838 -19.6651 -19.6526 -19.6478 -14.0879 -14.0877 -5.7227 -5.7215 -4.2788 -4.2769 -3.7567 -3.7567 -1.6333 -1.6326 0.7867 0.7868 1.3172 1.3172 7.6911 7.6918 8.3484 8.3493 9.5889 9.5889 12.0429 12.0462 k = 0.3077-0.3886-0.2425 ( 3496 PWs) bands (ev): -47.7995 -47.7995 -21.0634 -21.0611 -19.8531 -19.8280 -19.6839 -19.6655 -19.6531 -19.6485 -14.0839 -14.0837 -5.7141 -5.7128 -4.3055 -4.3036 -3.7621 -3.7621 -1.6281 -1.6274 0.7608 0.7608 1.3105 1.3105 7.7733 7.7739 8.3177 8.3188 9.5833 9.5833 11.9974 12.0007 k = 0.3173-0.4008-0.2501 ( 3500 PWs) bands (ev): -47.7995 -47.7995 -21.0615 -21.0593 -19.8533 -19.8287 -19.6841 -19.6659 -19.6536 -19.6493 -14.0799 -14.0797 -5.7056 -5.7043 -4.3315 -4.3296 -3.7673 -3.7673 -1.6229 -1.6222 0.7356 0.7357 1.3038 1.3039 7.8460 7.8463 8.2981 8.2994 9.5777 9.5777 11.9422 11.9454 k = 0.3269-0.4129-0.2577 ( 3499 PWs) bands (ev): -47.7994 -47.7994 -21.0597 -21.0575 -19.8533 -19.8294 -19.6841 -19.6662 -19.6540 -19.6500 -14.0761 -14.0759 -5.6972 -5.6960 -4.3568 -4.3549 -3.7724 -3.7724 -1.6179 -1.6172 0.7114 0.7115 1.2974 1.2974 7.9025 7.9025 8.2958 8.2974 9.5724 9.5724 11.8808 11.8839 k = 0.3365-0.4251-0.2652 ( 3502 PWs) bands (ev): -47.7993 -47.7993 -21.0580 -21.0558 -19.8533 -19.8302 -19.6841 -19.6666 -19.6545 -19.6508 -14.0724 -14.0722 -5.6891 -5.6879 -4.3812 -4.3793 -3.7773 -3.7773 -1.6130 -1.6124 0.6882 0.6883 1.2913 1.2913 7.9360 7.9362 8.3174 8.3193 9.5672 9.5672 11.8156 11.8187 k = 0.3462-0.4372-0.2728 ( 3502 PWs) bands (ev): -47.7993 -47.7993 -21.0563 -21.0542 -19.8532 -19.8310 -19.6840 -19.6669 -19.6550 -19.6516 -14.0688 -14.0686 -5.6812 -5.6800 -4.4046 -4.4028 -3.7821 -3.7821 -1.6082 -1.6077 0.6660 0.6661 1.2853 1.2853 7.9460 7.9464 8.3635 8.3656 9.5622 9.5622 11.7485 11.7515 k = 0.3558-0.4494-0.2804 ( 3503 PWs) bands (ev): -47.7992 -47.7992 -21.0546 -21.0527 -19.8531 -19.8318 -19.6838 -19.6672 -19.6554 -19.6525 -14.0653 -14.0651 -5.6735 -5.6723 -4.4271 -4.4253 -3.7866 -3.7866 -1.6037 -1.6031 0.6450 0.6450 1.2796 1.2796 7.9390 7.9393 8.4273 8.4294 9.5575 9.5575 11.6809 11.6838 k = 0.3654-0.4615-0.2880 ( 3496 PWs) bands (ev): -47.7991 -47.7991 -21.0531 -21.0512 -19.8529 -19.8326 -19.6835 -19.6675 -19.6559 -19.6533 -14.0620 -14.0618 -5.6662 -5.6650 -4.4484 -4.4468 -3.7909 -3.7909 -1.5993 -1.5987 0.6251 0.6251 1.2742 1.2742 7.9224 7.9227 8.5011 8.5032 9.5530 9.5530 11.6135 11.6163 k = 0.3750-0.4736-0.2956 ( 3495 PWs) bands (ev): -47.7991 -47.7991 -21.0516 -21.0498 -19.8527 -19.8335 -19.6832 -19.6679 -19.6564 -19.6541 -14.0588 -14.0587 -5.6591 -5.6580 -4.4687 -4.4670 -3.7950 -3.7950 -1.5951 -1.5946 0.6063 0.6064 1.2691 1.2691 7.9012 7.9014 8.5795 8.5816 9.5487 9.5487 11.5470 11.5498 k = 0.3846-0.4858-0.3031 ( 3497 PWs) bands (ev): -47.7990 -47.7990 -21.0501 -21.0485 -19.8524 -19.8343 -19.6828 -19.6682 -19.6568 -19.6549 -14.0559 -14.0557 -5.6524 -5.6514 -4.4877 -4.4861 -3.7989 -3.7989 -1.5911 -1.5907 0.5889 0.5889 1.2642 1.2642 7.8782 7.8784 8.6595 8.6615 9.5447 9.5447 11.4821 11.4847 k = 0.3942-0.4979-0.3107 ( 3491 PWs) bands (ev): -47.7990 -47.7990 -21.0488 -21.0473 -19.8520 -19.8352 -19.6824 -19.6686 -19.6572 -19.6557 -14.0531 -14.0529 -5.6461 -5.6451 -4.5054 -4.5040 -3.8025 -3.8025 -1.5874 -1.5870 0.5727 0.5727 1.2598 1.2598 7.8549 7.8551 8.7389 8.7409 9.5409 9.5409 11.4190 11.4216 k = 0.4038-0.5101-0.3183 ( 3494 PWs) bands (ev): -47.7989 -47.7989 -21.0476 -21.0461 -19.8516 -19.8361 -19.6819 -19.6690 -19.6577 -19.6564 -14.0505 -14.0504 -5.6403 -5.6393 -4.5218 -4.5205 -3.8058 -3.8058 -1.5840 -1.5836 0.5578 0.5578 1.2556 1.2556 7.8324 7.8326 8.8164 8.8183 9.5375 9.5375 11.3584 11.3608 k = 0.4135-0.5222-0.3259 ( 3494 PWs) bands (ev): -47.7989 -47.7989 -21.0465 -21.0451 -19.8511 -19.8370 -19.6814 -19.6694 -19.6581 -19.6572 -14.0481 -14.0480 -5.6349 -5.6340 -4.5369 -4.5356 -3.8088 -3.8088 -1.5808 -1.5805 0.5442 0.5442 1.2518 1.2518 7.8112 7.8113 8.8909 8.8928 9.5343 9.5343 11.3005 11.3028 k = 0.4231-0.5344-0.3335 ( 3492 PWs) bands (ev): -47.7988 -47.7988 -21.0454 -21.0442 -19.8506 -19.8379 -19.6808 -19.6698 -19.6584 -19.6578 -14.0460 -14.0459 -5.6299 -5.6291 -4.5504 -4.5493 -3.8116 -3.8116 -1.5780 -1.5776 0.5320 0.5320 1.2484 1.2484 7.7916 7.7917 8.9615 8.9633 9.5315 9.5315 11.2459 11.2481 k = 0.4327-0.5465-0.3410 ( 3499 PWs) bands (ev): -47.7988 -47.7988 -21.0445 -21.0434 -19.8501 -19.8389 -19.6802 -19.6703 -19.6588 -19.6584 -14.0441 -14.0440 -5.6255 -5.6247 -4.5625 -4.5615 -3.8140 -3.8140 -1.5754 -1.5751 0.5211 0.5212 1.2453 1.2453 7.7738 7.7739 9.0272 9.0288 9.5289 9.5289 11.1952 11.1972 k = 0.4423-0.5587-0.3486 ( 3500 PWs) bands (ev): -47.7988 -47.7988 -21.0437 -21.0427 -19.8495 -19.8398 -19.6795 -19.6708 -19.6592 -19.6590 -14.0424 -14.0423 -5.6215 -5.6209 -4.5731 -4.5722 -3.8162 -3.8162 -1.5731 -1.5729 0.5117 0.5117 1.2427 1.2427 7.7582 7.7583 9.0871 9.0885 9.5267 9.5267 11.1490 11.1508 k = 0.4519-0.5708-0.3562 ( 3500 PWs) bands (ev): -47.7988 -47.7988 -21.0429 -21.0422 -19.8488 -19.8407 -19.6788 -19.6714 -19.6594 -19.6594 -14.0410 -14.0409 -5.6182 -5.6176 -4.5821 -4.5814 -3.8180 -3.8180 -1.5712 -1.5710 0.5037 0.5037 1.2404 1.2404 7.7449 7.7449 9.1401 9.1414 9.5248 9.5248 11.1080 11.1096 k = 0.4615-0.5829-0.3638 ( 3500 PWs) bands (ev): -47.7987 -47.7987 -21.0423 -21.0417 -19.8482 -19.8416 -19.6781 -19.6720 -19.6597 -19.6597 -14.0398 -14.0398 -5.6154 -5.6149 -4.5895 -4.5889 -3.8195 -3.8195 -1.5696 -1.5695 0.4971 0.4972 1.2385 1.2385 7.7338 7.7338 9.1854 9.1865 9.5233 9.5233 11.0730 11.0743 k = 0.4712-0.5951-0.3713 ( 3498 PWs) bands (ev): -47.7987 -47.7987 -21.0418 -21.0414 -19.8474 -19.8425 -19.6773 -19.6727 -19.6600 -19.6599 -14.0389 -14.0388 -5.6132 -5.6128 -4.5952 -4.5948 -3.8207 -3.8207 -1.5684 -1.5683 0.4920 0.4921 1.2371 1.2371 7.7251 7.7252 9.2219 9.2228 9.5220 9.5220 11.0447 11.0458 k = 0.4808-0.6072-0.3789 ( 3498 PWs) bands (ev): -47.7987 -47.7987 -21.0415 -21.0412 -19.8467 -19.8434 -19.6765 -19.6734 -19.6601 -19.6601 -14.0382 -14.0382 -5.6116 -5.6113 -4.5994 -4.5990 -3.8215 -3.8215 -1.5675 -1.5674 0.4884 0.4884 1.2360 1.2360 7.7189 7.7189 9.2488 9.2494 9.5212 9.5212 11.0239 11.0246 k = 0.4904-0.6194-0.3865 ( 3502 PWs) bands (ev): -47.7987 -47.7987 -21.0412 -21.0411 -19.8459 -19.8443 -19.6757 -19.6742 -19.6602 -19.6602 -14.0378 -14.0378 -5.6106 -5.6105 -4.6018 -4.6016 -3.8220 -3.8220 -1.5669 -1.5669 0.4862 0.4862 1.2354 1.2354 7.7152 7.7152 9.2653 9.2656 9.5206 9.5206 11.0113 11.0116 k = 0.5000-0.6315-0.3941 ( 3504 PWs) bands (ev): -47.7987 -47.7987 -21.0411 -21.0411 -19.8451 -19.8451 -19.6750 -19.6750 -19.6603 -19.6603 -14.0377 -14.0377 -5.6102 -5.6102 -4.6026 -4.6026 -3.8222 -3.8222 -1.5667 -1.5667 0.4854 0.4854 1.2352 1.2352 7.7139 7.7139 9.2710 9.2710 9.5205 9.5205 11.0071 11.0071 k = 0.5000-0.6315-0.3941 ( 3504 PWs) bands (ev): -47.7987 -47.7987 -21.0411 -21.0411 -19.8451 -19.8451 -19.6750 -19.6750 -19.6603 -19.6603 -14.0377 -14.0377 -5.6102 -5.6102 -4.6026 -4.6026 -3.8222 -3.8222 -1.5667 -1.5667 0.4854 0.4854 1.2352 1.2352 7.7139 7.7139 9.2710 9.2710 9.5205 9.5205 11.0071 11.0071 k = 0.5000-0.6226-0.4084 ( 3502 PWs) bands (ev): -47.7987 -47.7987 -21.0411 -21.0410 -19.8458 -19.8444 -19.6754 -19.6745 -19.6613 -19.6593 -14.0376 -14.0376 -5.6102 -5.6101 -4.6022 -4.6022 -3.8230 -3.8229 -1.5667 -1.5666 0.4858 0.4858 1.2341 1.2341 7.7146 7.7146 9.2737 9.2737 9.5188 9.5189 11.0072 11.0073 k = 0.5000-0.6136-0.4228 ( 3500 PWs) bands (ev): -47.7987 -47.7987 -21.0411 -21.0408 -19.8465 -19.8437 -19.6759 -19.6741 -19.6623 -19.6583 -14.0375 -14.0375 -5.6100 -5.6099 -4.6010 -4.6010 -3.8253 -3.8252 -1.5665 -1.5664 0.4870 0.4870 1.2306 1.2307 7.7167 7.7167 9.2818 9.2818 9.5140 9.5140 11.0075 11.0077 k = 0.5000-0.6046-0.4372 ( 3502 PWs) bands (ev): -47.7987 -47.7987 -21.0410 -21.0406 -19.8473 -19.8431 -19.6763 -19.6736 -19.6634 -19.6574 -14.0373 -14.0372 -5.6096 -5.6095 -4.5991 -4.5991 -3.8291 -3.8290 -1.5661 -1.5660 0.4889 0.4890 1.2250 1.2250 7.7201 7.7202 9.2953 9.2954 9.5059 9.5060 11.0081 11.0083 k = 0.5000-0.5957-0.4515 ( 3496 PWs) bands (ev): -47.7987 -47.7987 -21.0409 -21.0403 -19.8480 -19.8424 -19.6767 -19.6732 -19.6645 -19.6565 -14.0369 -14.0369 -5.6091 -5.6089 -4.5965 -4.5964 -3.8344 -3.8342 -1.5656 -1.5654 0.4917 0.4918 1.2172 1.2172 7.7250 7.7251 9.3142 9.3142 9.4947 9.4949 11.0088 11.0092 k = 0.5000-0.5867-0.4659 ( 3498 PWs) bands (ev): -47.7987 -47.7987 -21.0407 -21.0400 -19.8488 -19.8418 -19.6772 -19.6728 -19.6656 -19.6557 -14.0365 -14.0364 -5.6085 -5.6083 -4.5930 -4.5930 -3.8411 -3.8409 -1.5650 -1.5648 0.4952 0.4953 1.2072 1.2073 7.7312 7.7314 9.3382 9.3383 9.4806 9.4807 11.0098 11.0103 k = 0.5000-0.5778-0.4803 ( 3502 PWs) bands (ev): -47.7987 -47.7987 -21.0405 -21.0396 -19.8496 -19.8413 -19.6776 -19.6724 -19.6668 -19.6550 -14.0360 -14.0359 -5.6077 -5.6075 -4.5889 -4.5888 -3.8492 -3.8490 -1.5643 -1.5640 0.4995 0.4996 1.1951 1.1952 7.7388 7.7390 9.3674 9.3674 9.4636 9.4638 11.0111 11.0116 k = 0.5000-0.5688-0.4946 ( 3500 PWs) bands (ev): -47.7987 -47.7987 -21.0402 -21.0392 -19.8503 -19.8407 -19.6781 -19.6720 -19.6679 -19.6542 -14.0354 -14.0353 -5.6068 -5.6065 -4.5840 -4.5839 -3.8587 -3.8585 -1.5634 -1.5630 0.5046 0.5047 1.1811 1.1813 7.7478 7.7480 9.4012 9.4013 9.4442 9.4445 11.0125 11.0130 k = 0.5000-0.5598-0.5090 ( 3492 PWs) bands (ev): -47.7987 -47.7987 -21.0398 -21.0387 -19.8511 -19.8402 -19.6785 -19.6716 -19.6690 -19.6535 -14.0347 -14.0346 -5.6058 -5.6055 -4.5783 -4.5782 -3.8695 -3.8692 -1.5624 -1.5620 0.5104 0.5105 1.1653 1.1654 7.7581 7.7583 9.4198 9.4199 9.4424 9.4428 11.0140 11.0147 k = 0.5000-0.5509-0.5233 ( 3490 PWs) bands (ev): -47.7986 -47.7986 -21.0394 -21.0382 -19.8518 -19.8397 -19.6789 -19.6713 -19.6700 -19.6529 -14.0339 -14.0338 -5.6047 -5.6043 -4.5719 -4.5719 -3.8816 -3.8812 -1.5614 -1.5609 0.5170 0.5171 1.1476 1.1478 7.7697 7.7699 9.3962 9.3963 9.4852 9.4855 11.0158 11.0165 k = 0.5000-0.5419-0.5377 ( 3496 PWs) bands (ev): -47.7986 -47.7986 -21.0390 -21.0376 -19.8526 -19.8392 -19.6793 -19.6716 -19.6706 -19.6524 -14.0331 -14.0330 -5.6034 -5.6030 -4.5649 -4.5648 -3.8948 -3.8944 -1.5602 -1.5598 0.5243 0.5245 1.1283 1.1285 7.7825 7.7828 9.3694 9.3696 9.5335 9.5337 11.0178 11.0185 k = 0.5000-0.5329-0.5521 ( 3496 PWs) bands (ev): -47.7986 -47.7986 -21.0385 -21.0370 -19.8534 -19.8388 -19.6797 -19.6726 -19.6704 -19.6519 -14.0322 -14.0321 -5.6020 -5.6016 -4.5571 -4.5570 -3.9091 -3.9087 -1.5591 -1.5585 0.5324 0.5325 1.1075 1.1077 7.7967 7.7970 9.3406 9.3408 9.5861 9.5863 11.0199 11.0207 k = 0.5000-0.5240-0.5664 ( 3490 PWs) bands (ev): -47.7986 -47.7986 -21.0380 -21.0364 -19.8541 -19.8384 -19.6801 -19.6736 -19.6701 -19.6515 -14.0313 -14.0311 -5.6005 -5.6001 -4.5487 -4.5486 -3.9244 -3.9240 -1.5579 -1.5573 0.5412 0.5413 1.0854 1.0856 7.8121 7.8125 9.3101 9.3103 9.6428 9.6430 11.0222 11.0231 k = 0.5000-0.5150-0.5808 ( 3490 PWs) bands (ev): -47.7986 -47.7986 -21.0375 -21.0357 -19.8549 -19.8380 -19.6804 -19.6746 -19.6698 -19.6511 -14.0303 -14.0301 -5.5990 -5.5984 -4.5396 -4.5395 -3.9406 -3.9402 -1.5566 -1.5560 0.5507 0.5509 1.0620 1.0622 7.8287 7.8291 9.2779 9.2781 9.7033 9.7035 11.0248 11.0256 k = 0.5000-0.5061-0.5951 ( 3488 PWs) bands (ev): -47.7986 -47.7986 -21.0369 -21.0351 -19.8556 -19.8377 -19.6808 -19.6756 -19.6696 -19.6508 -14.0293 -14.0291 -5.5973 -5.5967 -4.5298 -4.5297 -3.9576 -3.9571 -1.5555 -1.5548 0.5609 0.5611 1.0376 1.0378 7.8465 7.8469 9.2444 9.2446 9.7674 9.7676 11.0276 11.0285 k = 0.5000-0.4971-0.6095 ( 3484 PWs) bands (ev): -47.7985 -47.7985 -21.0363 -21.0344 -19.8562 -19.8374 -19.6812 -19.6765 -19.6693 -19.6505 -14.0282 -14.0281 -5.5955 -5.5949 -4.5195 -4.5193 -3.9754 -3.9748 -1.5543 -1.5536 0.5718 0.5720 1.0122 1.0125 7.8654 7.8658 9.2098 9.2100 9.8347 9.8350 11.0307 11.0317 k = 0.5000-0.4881-0.6239 ( 3488 PWs) bands (ev): -47.7985 -47.7985 -21.0357 -21.0337 -19.8569 -19.8371 -19.6816 -19.6774 -19.6691 -19.6503 -14.0272 -14.0270 -5.5937 -5.5931 -4.5085 -4.5084 -3.9937 -3.9932 -1.5533 -1.5525 0.5834 0.5835 0.9861 0.9864 7.8855 7.8858 9.1742 9.1744 9.9050 9.9053 11.0343 11.0352 k = 0.5000-0.4792-0.6382 ( 3488 PWs) bands (ev): -47.7985 -47.7985 -21.0351 -21.0330 -19.8576 -19.8369 -19.6821 -19.6782 -19.6689 -19.6501 -14.0261 -14.0260 -5.5918 -5.5912 -4.4969 -4.4968 -4.0127 -4.0121 -1.5523 -1.5515 0.5956 0.5958 0.9595 0.9597 7.9066 7.9069 9.1378 9.1380 9.9778 9.9781 11.0382 11.0392 k = 0.5000-0.4702-0.6526 ( 3486 PWs) bands (ev): -47.7985 -47.7985 -21.0345 -21.0323 -19.8582 -19.8367 -19.6826 -19.6789 -19.6687 -19.6500 -14.0251 -14.0249 -5.5899 -5.5892 -4.4848 -4.4847 -4.0320 -4.0314 -1.5515 -1.5507 0.6085 0.6086 0.9324 0.9327 7.9287 7.9291 9.1008 9.1011 10.0528 10.0532 11.0428 11.0438 k = 0.5000-0.4612-0.6669 ( 3490 PWs) bands (ev): -47.7985 -47.7985 -21.0339 -21.0316 -19.8588 -19.8366 -19.6831 -19.6795 -19.6685 -19.6499 -14.0241 -14.0239 -5.5879 -5.5872 -4.4721 -4.4720 -4.0517 -4.0511 -1.5508 -1.5500 0.6219 0.6221 0.9051 0.9054 7.9519 7.9522 9.0635 9.0638 10.1296 10.1300 11.0479 11.0491 k = 0.5000-0.4523-0.6813 ( 3480 PWs) bands (ev): -47.7984 -47.7984 -21.0333 -21.0310 -19.8593 -19.8364 -19.6836 -19.6799 -19.6683 -19.6498 -14.0231 -14.0229 -5.5859 -5.5852 -4.4589 -4.4588 -4.0716 -4.0709 -1.5504 -1.5495 0.6360 0.6362 0.8777 0.8780 7.9759 7.9763 9.0260 9.0263 10.2077 10.2082 11.0540 11.0552 k = 0.5000-0.4433-0.6957 ( 3480 PWs) bands (ev): -47.7984 -47.7984 -21.0327 -21.0303 -19.8598 -19.8363 -19.6842 -19.6802 -19.6682 -19.6498 -14.0221 -14.0219 -5.5839 -5.5832 -4.4453 -4.4451 -4.0916 -4.0909 -1.5502 -1.5493 0.6507 0.6509 0.8504 0.8507 8.0009 8.0012 8.9884 8.9888 10.2865 10.2871 11.0610 11.0623 k = 0.5000-0.4344-0.7100 ( 3476 PWs) bands (ev): -47.7984 -47.7984 -21.0321 -21.0297 -19.8602 -19.8362 -19.6847 -19.6805 -19.6681 -19.6498 -14.0212 -14.0210 -5.5819 -5.5811 -4.4311 -4.4310 -4.1115 -4.1108 -1.5502 -1.5493 0.6659 0.6661 0.8234 0.8237 8.0267 8.0270 8.9509 8.9513 10.3654 10.3662 11.0692 11.0707 k = 0.5000-0.4254-0.7244 ( 3476 PWs) bands (ev): -47.7984 -47.7984 -21.0316 -21.0291 -19.8606 -19.8361 -19.6852 -19.6808 -19.6680 -19.6499 -14.0204 -14.0202 -5.5799 -5.5791 -4.4166 -4.4164 -4.1314 -4.1307 -1.5506 -1.5497 0.6816 0.6818 0.7968 0.7971 8.0533 8.0536 8.9136 8.9141 10.4437 10.4447 11.0790 11.0806 k = 0.5000-0.4164-0.7388 ( 3482 PWs) bands (ev): -47.7984 -47.7984 -21.0311 -21.0286 -19.8610 -19.8361 -19.6858 -19.6810 -19.6680 -19.6500 -14.0197 -14.0195 -5.5779 -5.5771 -4.4016 -4.4015 -4.1512 -4.1504 -1.5514 -1.5504 0.6977 0.6979 0.7709 0.7713 8.0807 8.0809 8.8767 8.8773 10.5206 10.5217 11.0907 11.0925 k = 0.5000-0.4075-0.7531 ( 3476 PWs) bands (ev): -47.7984 -47.7984 -21.0306 -21.0281 -19.8613 -19.8361 -19.6862 -19.6811 -19.6680 -19.6500 -14.0190 -14.0188 -5.5759 -5.5751 -4.3863 -4.3861 -4.1706 -4.1697 -1.5525 -1.5515 0.7137 0.7140 0.7461 0.7467 8.1087 8.1089 8.8404 8.8411 10.5949 10.5963 11.1047 11.1068 k = 0.5000-0.3985-0.7675 ( 3478 PWs) bands (ev): -47.7984 -47.7984 -21.0302 -21.0276 -19.8616 -19.8361 -19.6866 -19.6813 -19.6680 -19.6501 -14.0185 -14.0183 -5.5740 -5.5732 -4.3707 -4.3704 -4.1896 -4.1887 -1.5540 -1.5530 0.7176 0.7179 0.7349 0.7356 8.1374 8.1376 8.8048 8.8055 10.6656 10.6673 11.1216 11.1239 k = 0.5000-0.3896-0.7818 ( 3484 PWs) bands (ev): -47.7984 -47.7984 -21.0299 -21.0272 -19.8619 -19.8362 -19.6870 -19.6814 -19.6680 -19.6503 -14.0181 -14.0178 -5.5721 -5.5713 -4.3547 -4.3544 -4.2081 -4.2072 -1.5560 -1.5550 0.6961 0.6962 0.7508 0.7512 8.1665 8.1668 8.7699 8.7707 10.7312 10.7332 11.1418 11.1445 k = 0.5000-0.3806-0.7962 ( 3488 PWs) bands (ev): -47.7984 -47.7984 -21.0296 -21.0269 -19.8621 -19.8363 -19.6873 -19.6815 -19.6680 -19.6504 -14.0178 -14.0175 -5.5703 -5.5695 -4.3386 -4.3381 -4.2261 -4.2250 -1.5585 -1.5575 0.6740 0.6741 0.7687 0.7690 8.1962 8.1966 8.7359 8.7369 10.7904 10.7927 11.1655 11.1685 k = 0.5000-0.3716-0.8106 ( 3488 PWs) bands (ev): -47.7984 -47.7984 -21.0293 -21.0267 -19.8623 -19.8363 -19.6875 -19.6816 -19.6680 -19.6505 -14.0176 -14.0174 -5.5686 -5.5678 -4.3224 -4.3215 -4.2433 -4.2419 -1.5615 -1.5604 0.6528 0.6530 0.7871 0.7874 8.2262 8.2268 8.7029 8.7041 10.8423 10.8448 11.1923 11.1957 k = 0.5000-0.3627-0.8249 ( 3482 PWs) bands (ev): -47.7984 -47.7984 -21.0291 -21.0265 -19.8623 -19.8364 -19.6876 -19.6816 -19.6680 -19.6505 -14.0176 -14.0174 -5.5670 -5.5661 -4.3064 -4.3048 -4.2597 -4.2577 -1.5650 -1.5640 0.6330 0.6333 0.8060 0.8062 8.2566 8.2573 8.6711 8.6724 10.8864 10.8891 11.2208 11.2243 k = 0.5000-0.3537-0.8393 ( 3480 PWs) bands (ev): -47.7984 -47.7984 -21.0290 -21.0264 -19.8624 -19.8364 -19.6877 -19.6816 -19.6681 -19.6506 -14.0177 -14.0175 -5.5654 -5.5646 -4.2931 -4.2886 -4.2746 -4.2697 -1.5691 -1.5680 0.6147 0.6149 0.8252 0.8254 8.2872 8.2882 8.6404 8.6421 10.9230 10.9258 11.2481 11.2518 k = 0.5000-0.3447-0.8536 ( 3482 PWs) bands (ev): -47.7984 -47.7984 -21.0290 -21.0264 -19.8624 -19.8365 -19.6877 -19.6817 -19.6681 -19.6506 -14.0180 -14.0178 -5.5640 -5.5632 -4.2948 -4.2913 -4.2695 -4.2658 -1.5738 -1.5727 0.5979 0.5981 0.8447 0.8450 8.3177 8.3192 8.6112 8.6132 10.9530 10.9558 11.2704 11.2741 k = 0.5000-0.3358-0.8680 ( 3484 PWs) bands (ev): -47.7984 -47.7984 -21.0291 -21.0264 -19.8624 -19.8366 -19.6877 -19.6817 -19.6681 -19.6507 -14.0185 -14.0183 -5.5627 -5.5619 -4.3065 -4.3048 -4.2526 -4.2507 -1.5791 -1.5780 0.5827 0.5830 0.8646 0.8648 8.3481 8.3501 8.5834 8.5861 10.9768 10.9796 11.2836 11.2873 k = 0.5000-0.3268-0.8824 ( 3486 PWs) bands (ev): -47.7984 -47.7984 -21.0292 -21.0266 -19.8623 -19.8367 -19.6876 -19.6817 -19.6681 -19.6507 -14.0191 -14.0189 -5.5616 -5.5608 -4.3188 -4.3176 -4.2352 -4.2339 -1.5850 -1.5839 0.5693 0.5695 0.8846 0.8848 8.3779 8.3808 8.5575 8.5611 10.9945 10.9971 11.2851 11.2886 k = 0.5000-0.3179-0.8967 ( 3484 PWs) bands (ev): -47.7984 -47.7984 -21.0294 -21.0268 -19.8622 -19.8367 -19.6875 -19.6817 -19.6680 -19.6507 -14.0200 -14.0198 -5.5605 -5.5598 -4.3303 -4.3293 -4.2177 -4.2166 -1.5915 -1.5904 0.5576 0.5579 0.9049 0.9051 8.4060 8.4105 8.5342 8.5392 11.0043 11.0068 11.2747 11.2781 k = 0.8053-0.2116-0.6796 ( 3484 PWs) bands (ev): -47.7984 -47.7984 -21.0294 -21.0268 -19.8622 -19.8367 -19.6875 -19.6817 -19.6680 -19.6507 -14.0200 -14.0198 -5.5605 -5.5598 -4.3303 -4.3293 -4.2177 -4.2166 -1.5915 -1.5904 0.5576 0.5579 0.9049 0.9051 8.4060 8.4105 8.5342 8.5392 11.0043 11.0068 11.2747 11.2781 k = 0.7996-0.2045-0.6650 ( 3484 PWs) bands (ev): -47.7984 -47.7984 -21.0298 -21.0272 -19.8621 -19.8367 -19.6874 -19.6817 -19.6680 -19.6506 -14.0211 -14.0208 -5.5597 -5.5589 -4.3410 -4.3401 -4.1999 -4.1989 -1.5987 -1.5976 0.5477 0.5479 0.9257 0.9259 8.4300 8.4373 8.5153 8.5232 11.0020 11.0043 11.2570 11.2601 k = 0.7940-0.1974-0.6504 ( 3488 PWs) bands (ev): -47.7984 -47.7984 -21.0302 -21.0276 -19.8620 -19.8367 -19.6872 -19.6816 -19.6679 -19.6506 -14.0223 -14.0221 -5.5590 -5.5582 -4.3505 -4.3497 -4.1820 -4.1812 -1.6066 -1.6055 0.5397 0.5400 0.9467 0.9469 8.4421 8.4517 8.5103 8.5205 10.9804 10.9826 11.2415 11.2440 k = 0.7883-0.1902-0.6358 ( 3482 PWs) bands (ev): -47.7984 -47.7984 -21.0307 -21.0282 -19.8618 -19.8366 -19.6871 -19.6815 -19.6678 -19.6504 -14.0238 -14.0236 -5.5585 -5.5578 -4.3587 -4.3579 -4.1641 -4.1634 -1.6151 -1.6140 0.5338 0.5340 0.9678 0.9680 8.4376 8.4452 8.5278 8.5359 10.9348 10.9373 11.2363 11.2382 k = 0.7827-0.1831-0.6212 ( 3478 PWs) bands (ev): -47.7985 -47.7985 -21.0314 -21.0288 -19.8615 -19.8365 -19.6869 -19.6813 -19.6676 -19.6502 -14.0255 -14.0253 -5.5582 -5.5575 -4.3656 -4.3649 -4.1463 -4.1456 -1.6242 -1.6232 0.5298 0.5301 0.9890 0.9892 8.4246 8.4300 8.5554 8.5613 10.8674 10.8702 11.2425 11.2443 k = 0.7770-0.1759-0.6066 ( 3478 PWs) bands (ev): -47.7985 -47.7985 -21.0321 -21.0296 -19.8613 -19.8364 -19.6868 -19.6810 -19.6674 -19.6500 -14.0275 -14.0272 -5.5581 -5.5574 -4.3711 -4.3705 -4.1285 -4.1278 -1.6339 -1.6329 0.5280 0.5282 1.0102 1.0104 8.4095 8.4136 8.5855 8.5901 10.7844 10.7874 11.2574 11.2591 k = 0.7714-0.1688-0.5920 ( 3474 PWs) bands (ev): -47.7985 -47.7985 -21.0330 -21.0305 -19.8611 -19.8361 -19.6868 -19.6805 -19.6671 -19.6498 -14.0296 -14.0294 -5.5582 -5.5575 -4.3753 -4.3747 -4.1108 -4.1102 -1.6442 -1.6431 0.5282 0.5284 1.0315 1.0316 8.3944 8.3978 8.6164 8.6201 10.6910 10.6942 11.2778 11.2796 k = 0.7657-0.1616-0.5774 ( 3482 PWs) bands (ev): -47.7986 -47.7986 -21.0340 -21.0314 -19.8609 -19.8359 -19.6868 -19.6801 -19.6668 -19.6496 -14.0320 -14.0318 -5.5585 -5.5579 -4.3781 -4.3774 -4.0933 -4.0927 -1.6550 -1.6540 0.5304 0.5307 1.0527 1.0528 8.3801 8.3830 8.6474 8.6506 10.5909 10.5942 11.3019 11.3038 k = 0.7601-0.1545-0.5628 ( 3476 PWs) bands (ev): -47.7986 -47.7986 -21.0350 -21.0325 -19.8606 -19.8356 -19.6868 -19.6795 -19.6665 -19.6493 -14.0346 -14.0344 -5.5590 -5.5584 -4.3793 -4.3788 -4.0759 -4.0753 -1.6663 -1.6653 0.5347 0.5350 1.0738 1.0740 8.3669 8.3694 8.6782 8.6811 10.4864 10.4897 11.3284 11.3303 k = 0.7544-0.1474-0.5482 ( 3478 PWs) bands (ev): -47.7986 -47.7986 -21.0362 -21.0337 -19.8604 -19.8353 -19.6869 -19.6788 -19.6661 -19.6490 -14.0374 -14.0372 -5.5598 -5.5592 -4.3792 -4.3786 -4.0587 -4.0582 -1.6781 -1.6771 0.5411 0.5413 1.0949 1.0951 8.3548 8.3571 8.7088 8.7113 10.3791 10.3824 11.3560 11.3580 k = 0.7488-0.1402-0.5336 ( 3470 PWs) bands (ev): -47.7987 -47.7987 -21.0375 -21.0350 -19.8601 -19.8348 -19.6870 -19.6781 -19.6656 -19.6487 -14.0404 -14.0402 -5.5607 -5.5602 -4.3775 -4.3770 -4.0417 -4.0412 -1.6903 -1.6893 0.5494 0.5496 1.1159 1.1161 8.3438 8.3460 8.7390 8.7413 10.2702 10.2734 11.3830 11.3852 k = 0.7431-0.1331-0.5191 ( 3476 PWs) bands (ev): -47.7987 -47.7987 -21.0389 -21.0363 -19.8599 -19.8344 -19.6871 -19.6773 -19.6651 -19.6484 -14.0437 -14.0435 -5.5619 -5.5614 -4.3744 -4.3739 -4.0249 -4.0244 -1.7029 -1.7019 0.5597 0.5599 1.1367 1.1369 8.3338 8.3359 8.7688 8.7708 10.1605 10.1637 11.4070 11.4094 k = 0.7375-0.1259-0.5045 ( 3474 PWs) bands (ev): -47.7988 -47.7988 -21.0404 -21.0378 -19.8596 -19.8339 -19.6872 -19.6765 -19.6646 -19.6480 -14.0472 -14.0469 -5.5633 -5.5628 -4.3698 -4.3694 -4.0084 -4.0079 -1.7159 -1.7149 0.5719 0.5721 1.1574 1.1575 8.3247 8.3267 8.7980 8.7999 10.0509 10.0541 11.4231 11.4258 k = 0.7318-0.1188-0.4899 ( 3482 PWs) bands (ev): -47.7989 -47.7989 -21.0420 -21.0394 -19.8593 -19.8334 -19.6873 -19.6757 -19.6640 -19.6476 -14.0508 -14.0506 -5.5650 -5.5645 -4.3638 -4.3634 -3.9922 -3.9917 -1.7291 -1.7281 0.5860 0.5862 1.1778 1.1779 8.3163 8.3181 8.8267 8.8283 9.9421 9.9451 11.4242 11.4273 k = 0.7261-0.1117-0.4753 ( 3484 PWs) bands (ev): -47.7989 -47.7989 -21.0436 -21.0411 -19.8591 -19.8328 -19.6874 -19.6748 -19.6634 -19.6472 -14.0547 -14.0544 -5.5668 -5.5664 -4.3563 -4.3559 -3.9762 -3.9758 -1.7426 -1.7416 0.6019 0.6021 1.1979 1.1980 8.3082 8.3100 8.8547 8.8562 9.8345 9.8375 11.4042 11.4075 k = 0.7205-0.1045-0.4607 ( 3486 PWs) bands (ev): -47.7990 -47.7990 -21.0454 -21.0428 -19.8588 -19.8321 -19.6874 -19.6740 -19.6628 -19.6468 -14.0587 -14.0585 -5.5689 -5.5685 -4.3474 -4.3470 -3.9606 -3.9602 -1.7563 -1.7554 0.6196 0.6198 1.2178 1.2179 8.3000 8.3018 8.8820 8.8834 9.7290 9.7320 11.3637 11.3670 k = 0.7148-0.0974-0.4461 ( 3482 PWs) bands (ev): -47.7990 -47.7990 -21.0473 -21.0447 -19.8584 -19.8314 -19.6873 -19.6731 -19.6621 -19.6463 -14.0630 -14.0627 -5.5712 -5.5708 -4.3370 -4.3367 -3.9453 -3.9449 -1.7702 -1.7693 0.6390 0.6392 1.2374 1.2375 8.2914 8.2931 8.9086 8.9098 9.6262 9.6291 11.3092 11.3124 k = 0.7092-0.0902-0.4315 ( 3480 PWs) bands (ev): -47.7991 -47.7991 -21.0492 -21.0466 -19.8580 -19.8307 -19.6872 -19.6722 -19.6613 -19.6459 -14.0673 -14.0671 -5.5737 -5.5732 -4.3253 -4.3250 -3.9303 -3.9299 -1.7843 -1.7833 0.6601 0.6602 1.2567 1.2568 8.2816 8.2833 8.9345 8.9354 9.5270 9.5298 11.2469 11.2498 k = 0.7035-0.0831-0.4169 ( 3482 PWs) bands (ev): -47.7992 -47.7992 -21.0512 -21.0486 -19.8577 -19.8300 -19.6871 -19.6714 -19.6606 -19.6454 -14.0719 -14.0716 -5.5763 -5.5759 -4.3123 -4.3120 -3.9158 -3.9154 -1.7984 -1.7975 0.6827 0.6828 1.2755 1.2756 8.2699 8.2716 8.9595 8.9602 9.4323 9.4350 11.1803 11.1830 k = 0.6979-0.0760-0.4023 ( 3484 PWs) bands (ev): -47.7992 -47.7992 -21.0533 -21.0507 -19.8573 -19.8293 -19.6869 -19.6705 -19.6598 -19.6449 -14.0766 -14.0763 -5.5792 -5.5788 -4.2979 -4.2977 -3.9015 -3.9012 -1.8126 -1.8117 0.7068 0.7069 1.2941 1.2941 8.2554 8.2569 8.9835 8.9839 9.3432 9.3459 11.1115 11.1140 k = 0.6922-0.0688-0.3877 ( 3492 PWs) bands (ev): -47.7993 -47.7993 -21.0555 -21.0528 -19.8569 -19.8286 -19.6866 -19.6697 -19.6590 -19.6445 -14.0814 -14.0811 -5.5822 -5.5818 -4.2824 -4.2822 -3.8877 -3.8874 -1.8268 -1.8259 0.7323 0.7324 1.3122 1.3122 8.2368 8.2383 9.0064 9.0066 9.2611 9.2638 11.0418 11.0441 k = 0.6866-0.0617-0.3731 ( 3492 PWs) bands (ev): -47.7994 -47.7994 -21.0577 -21.0550 -19.8564 -19.8278 -19.6863 -19.6689 -19.6582 -19.6440 -14.0863 -14.0860 -5.5854 -5.5850 -4.2656 -4.2654 -3.8743 -3.8740 -1.8409 -1.8401 0.7591 0.7592 1.3298 1.3299 8.2130 8.2145 9.0270 9.0281 9.1879 9.1908 10.9718 10.9739 k = 0.6809-0.0545-0.3585 ( 3486 PWs) bands (ev): -47.7995 -47.7995 -21.0600 -21.0573 -19.8558 -19.8271 -19.6859 -19.6681 -19.6573 -19.6435 -14.0914 -14.0911 -5.5887 -5.5883 -4.2477 -4.2476 -3.8613 -3.8609 -1.8551 -1.8542 0.7872 0.7873 1.3471 1.3472 8.1828 8.1841 9.0429 9.0461 9.1266 9.1310 10.9019 10.9038 k = 0.6753-0.0474-0.3439 ( 3486 PWs) bands (ev): -47.7995 -47.7995 -21.0623 -21.0596 -19.8553 -19.8263 -19.6854 -19.6673 -19.6565 -19.6430 -14.0965 -14.0962 -5.5921 -5.5917 -4.2288 -4.2287 -3.8487 -3.8483 -1.8691 -1.8683 0.8164 0.8165 1.3639 1.3639 8.1451 8.1464 9.0393 9.0455 9.0934 9.1002 10.8325 10.8342 k = 0.6696-0.0403-0.3293 ( 3482 PWs) bands (ev): -47.7996 -47.7996 -21.0646 -21.0619 -19.8547 -19.8256 -19.6848 -19.6665 -19.6556 -19.6425 -14.1017 -14.1014 -5.5956 -5.5953 -4.2089 -4.2088 -3.8365 -3.8362 -1.8830 -1.8822 0.8467 0.8468 1.3802 1.3802 8.0995 8.1006 9.0092 9.0133 9.1017 9.1062 10.7637 10.7653 k = 0.6640-0.0331-0.3147 ( 3484 PWs) bands (ev): -47.7997 -47.7997 -21.0670 -21.0643 -19.8540 -19.8249 -19.6842 -19.6658 -19.6548 -19.6421 -14.1069 -14.1066 -5.5993 -5.5989 -4.1881 -4.1880 -3.8247 -3.8244 -1.8968 -1.8960 0.8779 0.8781 1.3960 1.3960 8.0460 8.0469 8.9795 8.9824 9.1186 9.1218 10.6957 10.6971 k = 0.6583-0.0260-0.3001 ( 3488 PWs) bands (ev): -47.7998 -47.7998 -21.0694 -21.0667 -19.8534 -19.8242 -19.6836 -19.6651 -19.6540 -19.6417 -14.1122 -14.1119 -5.6030 -5.6027 -4.1665 -4.1664 -3.8134 -3.8131 -1.9104 -1.9097 0.9100 0.9102 1.4113 1.4113 7.9852 7.9860 8.9578 8.9602 9.1362 9.1388 10.6287 10.6299 k = 0.6526-0.0188-0.2855 ( 3484 PWs) bands (ev): -47.7999 -47.7999 -21.0718 -21.0691 -19.8526 -19.8235 -19.6828 -19.6643 -19.6532 -19.6412 -14.1175 -14.1172 -5.6068 -5.6065 -4.1442 -4.1441 -3.8025 -3.8022 -1.9239 -1.9231 0.9428 0.9430 1.4261 1.4261 7.9183 7.9190 8.9447 8.9467 9.1535 9.1557 10.5627 10.5638 k = 0.6470-0.0117-0.2709 ( 3476 PWs) bands (ev): -47.7999 -47.7999 -21.0742 -21.0715 -19.8518 -19.8229 -19.6819 -19.6636 -19.6524 -19.6408 -14.1228 -14.1225 -5.6107 -5.6103 -4.1212 -4.1211 -3.7920 -3.7918 -1.9370 -1.9364 0.9763 0.9765 1.4403 1.4404 7.8466 7.8471 8.9391 8.9408 9.1701 9.1720 10.4979 10.4989 k = 0.6413-0.0045-0.2563 ( 3478 PWs) bands (ev): -47.8000 -47.8000 -21.0765 -21.0740 -19.8510 -19.8223 -19.6810 -19.6629 -19.6516 -19.6404 -14.1281 -14.1278 -5.6146 -5.6142 -4.0977 -4.0976 -3.7820 -3.7818 -1.9500 -1.9493 1.0103 1.0105 1.4541 1.4541 7.7712 7.7716 8.9399 8.9414 9.1860 9.1877 10.4344 10.4352 k = 0.6357 0.0026-0.2417 ( 3476 PWs) bands (ev): -47.8001 -47.8001 -21.0789 -21.0764 -19.8501 -19.8218 -19.6801 -19.6622 -19.6509 -19.6401 -14.1334 -14.1330 -5.6185 -5.6181 -4.0738 -4.0736 -3.7724 -3.7722 -1.9627 -1.9620 1.0447 1.0449 1.4672 1.4673 7.6935 7.6938 8.9460 8.9475 9.2011 9.2027 10.3722 10.3729 k = 0.6300 0.0097-0.2271 ( 3478 PWs) bands (ev): -47.8002 -47.8002 -21.0813 -21.0788 -19.8492 -19.8213 -19.6791 -19.6615 -19.6503 -19.6397 -14.1386 -14.1383 -5.6224 -5.6220 -4.0495 -4.0494 -3.7633 -3.7631 -1.9751 -1.9745 1.0794 1.0796 1.4799 1.4799 7.6144 7.6146 8.9565 8.9578 9.2155 9.2170 10.3115 10.3120 k = 0.6244 0.0169-0.2125 ( 3478 PWs) bands (ev): -47.8003 -47.8003 -21.0836 -21.0812 -19.8483 -19.8208 -19.6780 -19.6608 -19.6497 -19.6395 -14.1437 -14.1434 -5.6262 -5.6259 -4.0250 -4.0249 -3.7546 -3.7544 -1.9872 -1.9866 1.1142 1.1144 1.4919 1.4920 7.5348 7.5349 8.9705 8.9718 9.2291 9.2304 10.2523 10.2526 k = 0.6187 0.0240-0.1979 ( 3482 PWs) bands (ev): -47.8003 -47.8003 -21.0859 -21.0835 -19.8473 -19.8204 -19.6769 -19.6601 -19.6491 -19.6392 -14.1488 -14.1485 -5.6301 -5.6298 -4.0004 -4.0003 -3.7463 -3.7461 -1.9990 -1.9984 1.1490 1.1493 1.5035 1.5035 7.4554 7.4555 8.9873 8.9886 9.2419 9.2431 10.1947 10.1949 k = 0.6131 0.0312-0.1834 ( 3474 PWs) bands (ev): -47.8004 -47.8004 -21.0882 -21.0858 -19.8463 -19.8201 -19.6757 -19.6594 -19.6485 -19.6390 -14.1537 -14.1534 -5.6339 -5.6336 -3.9758 -3.9756 -3.7384 -3.7382 -2.0104 -2.0098 1.1837 1.1840 1.5145 1.5145 7.3768 7.3769 9.0063 9.0076 9.2540 9.2551 10.1388 10.1390 k = 0.6074 0.0383-0.1688 ( 3468 PWs) bands (ev): -47.8005 -47.8005 -21.0903 -21.0881 -19.8452 -19.8197 -19.6744 -19.6587 -19.6481 -19.6389 -14.1585 -14.1583 -5.6376 -5.6373 -3.9513 -3.9512 -3.7310 -3.7308 -2.0214 -2.0209 1.2182 1.2185 1.5249 1.5249 7.2995 7.2996 9.0270 9.0283 9.2653 9.2664 10.0847 10.0848 k = 0.6018 0.0454-0.1542 ( 3468 PWs) bands (ev): -47.8006 -47.8006 -21.0925 -21.0903 -19.8441 -19.8195 -19.6731 -19.6581 -19.6476 -19.6388 -14.1633 -14.1630 -5.6412 -5.6409 -3.9271 -3.9270 -3.7240 -3.7238 -2.0321 -2.0316 1.2522 1.2525 1.5347 1.5347 7.2240 7.2241 9.0490 9.0504 9.2759 9.2769 10.0324 10.0327 k = 0.5961 0.0526-0.1396 ( 3470 PWs) bands (ev): -47.8006 -47.8006 -21.0945 -21.0924 -19.8431 -19.8193 -19.6718 -19.6574 -19.6473 -19.6388 -14.1678 -14.1675 -5.6448 -5.6445 -3.9033 -3.9031 -3.7174 -3.7172 -2.0423 -2.0419 1.2857 1.2859 1.5440 1.5441 7.1506 7.1507 9.0719 9.0733 9.2858 9.2867 9.9820 9.9825 k = 0.5905 0.0597-0.1250 ( 3472 PWs) bands (ev): -47.8007 -47.8007 -21.0965 -21.0945 -19.8420 -19.8192 -19.6705 -19.6568 -19.6469 -19.6388 -14.1722 -14.1719 -5.6482 -5.6479 -3.8799 -3.8798 -3.7112 -3.7110 -2.0521 -2.0517 1.3183 1.3186 1.5528 1.5528 7.0797 7.0798 9.0953 9.0969 9.2950 9.2958 9.9338 9.9343 k = 0.5848 0.0669-0.1104 ( 3476 PWs) bands (ev): -47.8008 -47.8008 -21.0984 -21.0965 -19.8409 -19.8191 -19.6691 -19.6562 -19.6467 -19.6389 -14.1764 -14.1761 -5.6515 -5.6512 -3.8572 -3.8571 -3.7054 -3.7053 -2.0615 -2.0611 1.3502 1.3505 1.5610 1.5610 7.0115 7.0116 9.1191 9.1207 9.3035 9.3043 9.8876 9.8884 k = 0.5792 0.0740-0.0958 ( 3474 PWs) bands (ev): -47.8008 -47.8008 -21.1002 -21.0984 -19.8398 -19.8191 -19.6677 -19.6555 -19.6465 -19.6391 -14.1804 -14.1801 -5.6546 -5.6544 -3.8352 -3.8351 -3.7000 -3.6999 -2.0704 -2.0700 1.3809 1.3812 1.5686 1.5687 6.9464 6.9465 9.1428 9.1445 9.3114 9.3121 9.8438 9.8447 k = 0.5735 0.0811-0.0812 ( 3482 PWs) bands (ev): -47.8009 -47.8009 -21.1019 -21.1002 -19.8387 -19.8192 -19.6663 -19.6549 -19.6463 -19.6393 -14.1842 -14.1839 -5.6577 -5.6574 -3.8141 -3.8140 -3.6950 -3.6949 -2.0789 -2.0785 1.4105 1.4108 1.5757 1.5758 6.8846 6.8847 9.1663 9.1681 9.3186 9.3193 9.8022 9.8033 k = 0.5678 0.0883-0.0666 ( 3482 PWs) bands (ev): -47.8010 -47.8010 -21.1035 -21.1019 -19.8375 -19.8193 -19.6649 -19.6543 -19.6462 -19.6396 -14.1877 -14.1875 -5.6605 -5.6603 -3.7940 -3.7939 -3.6903 -3.6902 -2.0868 -2.0864 1.4387 1.4389 1.5823 1.5823 6.8263 6.8264 9.1893 9.1912 9.3253 9.3258 9.7631 9.7643 k = 0.5622 0.0954-0.0520 ( 3480 PWs) bands (ev): -47.8010 -47.8010 -21.1050 -21.1036 -19.8364 -19.8195 -19.6634 -19.6537 -19.6461 -19.6400 -14.1911 -14.1909 -5.6631 -5.6629 -3.7750 -3.7749 -3.6860 -3.6859 -2.0941 -2.0938 1.4653 1.4656 1.5884 1.5884 6.7718 6.7719 9.2116 9.2136 9.3313 9.3318 9.7264 9.7278 k = 0.5565 0.1026-0.0374 ( 3478 PWs) bands (ev): -47.8010 -47.8010 -21.1064 -21.1051 -19.8353 -19.8197 -19.6620 -19.6531 -19.6461 -19.6404 -14.1941 -14.1940 -5.6656 -5.6654 -3.7573 -3.7572 -3.6821 -3.6820 -2.1010 -2.1007 1.4903 1.4905 1.5939 1.5940 6.7213 6.7214 9.2330 9.2351 9.3368 9.3373 9.6923 9.6938 k = 0.5509 0.1097-0.0228 ( 3472 PWs) bands (ev): -47.8011 -47.8011 -21.1077 -21.1064 -19.8341 -19.8200 -19.6605 -19.6525 -19.6461 -19.6409 -14.1969 -14.1968 -5.6678 -5.6677 -3.7409 -3.7409 -3.6785 -3.6784 -2.1072 -2.1070 1.5133 1.5136 1.5990 1.5990 6.6750 6.6751 9.2533 9.2556 9.3417 9.3422 9.6608 9.6624 k = 0.5452 0.1168-0.0082 ( 3476 PWs) bands (ev): -47.8011 -47.8011 -21.1088 -21.1077 -19.8330 -19.8204 -19.6591 -19.6520 -19.6462 -19.6415 -14.1995 -14.1993 -5.6699 -5.6697 -3.7261 -3.7260 -3.6752 -3.6751 -2.1129 -2.1127 1.5344 1.5346 1.6035 1.6036 6.6330 6.6331 9.2724 9.2748 9.3461 9.3465 9.6320 9.6337 k = 0.5396 0.1240 0.0064 ( 3482 PWs) bands (ev): -47.8012 -47.8012 -21.1098 -21.1088 -19.8320 -19.8208 -19.6577 -19.6514 -19.6463 -19.6422 -14.2018 -14.2016 -5.6717 -5.6716 -3.7129 -3.7129 -3.6722 -3.6721 -2.1179 -2.1177 1.5532 1.5534 1.6076 1.6077 6.5955 6.5956 9.2901 9.2925 9.3500 9.3504 9.6059 9.6077 k = 0.5339 0.1311 0.0210 ( 3484 PWs) bands (ev): -47.8012 -47.8012 -21.1107 -21.1098 -19.8310 -19.8213 -19.6564 -19.6509 -19.6464 -19.6429 -14.2037 -14.2036 -5.6733 -5.6732 -3.7015 -3.7014 -3.6693 -3.6693 -2.1224 -2.1222 1.5696 1.5698 1.6113 1.6114 6.5627 6.5628 9.3063 9.3087 9.3534 9.3538 9.5826 9.5844 k = 0.5283 0.1383 0.0356 ( 3492 PWs) bands (ev): -47.8012 -47.8012 -21.1114 -21.1107 -19.8300 -19.8219 -19.6550 -19.6504 -19.6467 -19.6438 -14.2054 -14.2053 -5.6747 -5.6746 -3.6920 -3.6920 -3.6666 -3.6666 -2.1261 -2.1260 1.5835 1.5837 1.6147 1.6147 6.5347 6.5348 9.3206 9.3230 9.3564 9.3568 9.5622 9.5640 k = 0.5226 0.1454 0.0502 ( 3490 PWs) bands (ev): -47.8013 -47.8013 -21.1120 -21.1114 -19.8290 -19.8225 -19.6537 -19.6500 -19.6469 -19.6446 -14.2068 -14.2067 -5.6758 -5.6757 -3.6846 -3.6845 -3.6640 -3.6639 -2.1292 -2.1291 1.5946 1.5948 1.6179 1.6179 6.5116 6.5117 9.3329 9.3352 9.3591 9.3596 9.5449 9.5466 k = 0.5170 0.1525 0.0648 ( 3492 PWs) bands (ev): -47.8013 -47.8013 -21.1124 -21.1120 -19.8280 -19.8231 -19.6524 -19.6495 -19.6471 -19.6455 -14.2079 -14.2078 -5.6766 -5.6766 -3.6792 -3.6792 -3.6614 -3.6614 -2.1316 -2.1316 1.6027 1.6028 1.6210 1.6210 6.4936 6.4936 9.3427 9.3447 9.3618 9.3622 9.5309 9.5324 k = 0.5113 0.1597 0.0794 ( 3498 PWs) bands (ev): -47.8013 -47.8013 -21.1127 -21.1124 -19.8271 -19.8238 -19.6512 -19.6491 -19.6474 -19.6465 -14.2087 -14.2086 -5.6773 -5.6772 -3.6758 -3.6758 -3.6591 -3.6591 -2.1334 -2.1333 1.6079 1.6080 1.6239 1.6239 6.4806 6.4806 9.3495 9.3509 9.3646 9.3648 9.5205 9.5216 k = 0.5057 0.1668 0.0940 ( 3504 PWs) bands (ev): -47.8013 -47.8013 -21.1128 -21.1127 -19.8263 -19.8246 -19.6501 -19.6489 -19.6477 -19.6475 -14.2091 -14.2091 -5.6776 -5.6776 -3.6740 -3.6740 -3.6576 -3.6576 -2.1344 -2.1344 1.6106 1.6107 1.6260 1.6260 6.4728 6.4728 9.3533 9.3540 9.3671 9.3671 9.5142 9.5148 k = 0.5000 0.1740 0.1086 ( 3498 PWs) bands (ev): -47.8013 -47.8013 -21.1128 -21.1128 -19.8254 -19.8254 -19.6491 -19.6491 -19.6479 -19.6479 -14.2093 -14.2093 -5.6777 -5.6777 -3.6734 -3.6734 -3.6570 -3.6570 -2.1347 -2.1347 1.6115 1.6115 1.6268 1.6268 6.4702 6.4702 9.3547 9.3547 9.3681 9.3681 9.5122 9.5122 k = 0.5000 0.1740 0.1086 ( 3498 PWs) bands (ev): -47.8013 -47.8013 -21.1128 -21.1128 -19.8254 -19.8254 -19.6491 -19.6491 -19.6479 -19.6479 -14.2093 -14.2093 -5.6777 -5.6777 -3.6734 -3.6734 -3.6570 -3.6570 -2.1347 -2.1347 1.6115 1.6115 1.6268 1.6268 6.4702 6.4702 9.3547 9.3547 9.3681 9.3681 9.5122 9.5122 k = 0.4844 0.1685 0.1052 ( 3504 PWs) bands (ev): -47.8013 -47.8013 -21.1128 -21.1128 -19.8254 -19.8254 -19.6491 -19.6491 -19.6479 -19.6479 -14.2092 -14.2092 -5.6783 -5.6783 -3.6733 -3.6733 -3.6569 -3.6569 -2.1338 -2.1338 1.6111 1.6111 1.6264 1.6264 6.4683 6.4683 9.3556 9.3556 9.3689 9.3689 9.5151 9.5151 k = 0.4688 0.1631 0.1018 ( 3504 PWs) bands (ev): -47.8013 -47.8013 -21.1128 -21.1128 -19.8255 -19.8255 -19.6492 -19.6492 -19.6479 -19.6479 -14.2090 -14.2090 -5.6801 -5.6801 -3.6731 -3.6731 -3.6567 -3.6567 -2.1309 -2.1309 1.6101 1.6101 1.6254 1.6254 6.4624 6.4624 9.3581 9.3581 9.3715 9.3715 9.5236 9.5236 k = 0.4531 0.1577 0.0984 ( 3504 PWs) bands (ev): -47.8013 -47.8013 -21.1127 -21.1127 -19.8255 -19.8255 -19.6493 -19.6493 -19.6479 -19.6479 -14.2086 -14.2086 -5.6831 -5.6831 -3.6727 -3.6727 -3.6563 -3.6563 -2.1261 -2.1261 1.6083 1.6083 1.6236 1.6236 6.4526 6.4526 9.3623 9.3623 9.3757 9.3757 9.5377 9.5377 k = 0.4375 0.1522 0.0950 ( 3504 PWs) bands (ev): -47.8013 -47.8013 -21.1126 -21.1126 -19.8256 -19.8256 -19.6495 -19.6495 -19.6479 -19.6479 -14.2080 -14.2080 -5.6872 -5.6872 -3.6722 -3.6722 -3.6558 -3.6558 -2.1195 -2.1195 1.6059 1.6059 1.6212 1.6212 6.4392 6.4392 9.3681 9.3681 9.3815 9.3815 9.5573 9.5573 k = 0.4219 0.1468 0.0916 ( 3495 PWs) bands (ev): -47.8013 -47.8013 -21.1125 -21.1125 -19.8256 -19.8256 -19.6496 -19.6496 -19.6479 -19.6479 -14.2073 -14.2073 -5.6924 -5.6924 -3.6715 -3.6715 -3.6551 -3.6551 -2.1111 -2.1111 1.6029 1.6029 1.6182 1.6182 6.4224 6.4224 9.3755 9.3755 9.3889 9.3889 9.5821 9.5821 k = 0.4062 0.1414 0.0882 ( 3483 PWs) bands (ev): -47.8013 -47.8013 -21.1123 -21.1123 -19.8257 -19.8257 -19.6498 -19.6498 -19.6478 -19.6478 -14.2065 -14.2065 -5.6986 -5.6986 -3.6707 -3.6707 -3.6542 -3.6542 -2.1010 -2.1010 1.5993 1.5993 1.6145 1.6145 6.4024 6.4024 9.3843 9.3843 9.3978 9.3978 9.6121 9.6121 k = 0.3906 0.1359 0.0848 ( 3490 PWs) bands (ev): -47.8013 -47.8013 -21.1121 -21.1121 -19.8259 -19.8259 -19.6501 -19.6501 -19.6479 -19.6479 -14.2055 -14.2055 -5.7058 -5.7058 -3.6698 -3.6698 -3.6533 -3.6533 -2.0894 -2.0894 1.5950 1.5950 1.6102 1.6102 6.3794 6.3794 9.3946 9.3946 9.4082 9.4082 9.6469 9.6469 k = 0.3750 0.1305 0.0814 ( 3484 PWs) bands (ev): -47.8013 -47.8013 -21.1119 -21.1119 -19.8260 -19.8260 -19.6503 -19.6503 -19.6479 -19.6479 -14.2045 -14.2045 -5.7139 -5.7139 -3.6687 -3.6687 -3.6522 -3.6522 -2.0762 -2.0762 1.5903 1.5903 1.6055 1.6055 6.3539 6.3539 9.4063 9.4063 9.4199 9.4199 9.6864 9.6864 k = 0.3594 0.1250 0.0780 ( 3484 PWs) bands (ev): -47.8013 -47.8013 -21.1117 -21.1117 -19.8262 -19.8262 -19.6506 -19.6506 -19.6479 -19.6479 -14.2033 -14.2033 -5.7227 -5.7227 -3.6675 -3.6675 -3.6511 -3.6511 -2.0618 -2.0618 1.5850 1.5850 1.6002 1.6002 6.3261 6.3261 9.4191 9.4191 9.4328 9.4328 9.7301 9.7301 k = 0.3438 0.1196 0.0746 ( 3478 PWs) bands (ev): -47.8013 -47.8013 -21.1114 -21.1114 -19.8264 -19.8264 -19.6509 -19.6509 -19.6478 -19.6478 -14.2020 -14.2020 -5.7322 -5.7322 -3.6663 -3.6663 -3.6498 -3.6498 -2.0462 -2.0462 1.5794 1.5794 1.5945 1.5945 6.2964 6.2964 9.4331 9.4331 9.4468 9.4468 9.7780 9.7780 k = 0.3281 0.1142 0.0712 ( 3478 PWs) bands (ev): -47.8013 -47.8013 -21.1112 -21.1112 -19.8266 -19.8266 -19.6513 -19.6513 -19.6478 -19.6478 -14.2006 -14.2006 -5.7423 -5.7423 -3.6649 -3.6649 -3.6484 -3.6484 -2.0295 -2.0295 1.5733 1.5733 1.5884 1.5884 6.2652 6.2652 9.4480 9.4480 9.4618 9.4618 9.8297 9.8297 k = 0.3125 0.1087 0.0679 ( 3469 PWs) bands (ev): -47.8013 -47.8013 -21.1109 -21.1109 -19.8267 -19.8267 -19.6517 -19.6517 -19.6478 -19.6478 -14.1991 -14.1991 -5.7528 -5.7528 -3.6635 -3.6635 -3.6470 -3.6470 -2.0120 -2.0120 1.5670 1.5670 1.5820 1.5820 6.2329 6.2329 9.4638 9.4638 9.4777 9.4777 9.8850 9.8850 k = 0.2969 0.1033 0.0645 ( 3469 PWs) bands (ev): -47.8013 -47.8013 -21.1106 -21.1106 -19.8270 -19.8270 -19.6521 -19.6521 -19.6478 -19.6478 -14.1976 -14.1976 -5.7638 -5.7638 -3.6620 -3.6620 -3.6455 -3.6455 -1.9938 -1.9938 1.5603 1.5603 1.5753 1.5753 6.1997 6.1997 9.4803 9.4803 9.4943 9.4943 9.9435 9.9435 k = 0.2812 0.0979 0.0611 ( 3466 PWs) bands (ev): -47.8013 -47.8013 -21.1103 -21.1103 -19.8272 -19.8272 -19.6525 -19.6525 -19.6477 -19.6477 -14.1961 -14.1961 -5.7750 -5.7750 -3.6605 -3.6605 -3.6439 -3.6439 -1.9752 -1.9752 1.5535 1.5535 1.5685 1.5685 6.1660 6.1660 9.4973 9.4973 9.5115 9.5115 10.0052 10.0052 k = 0.2656 0.0924 0.0577 ( 3466 PWs) bands (ev): -47.8013 -47.8013 -21.1100 -21.1100 -19.8274 -19.8274 -19.6530 -19.6530 -19.6477 -19.6477 -14.1945 -14.1945 -5.7863 -5.7863 -3.6589 -3.6589 -3.6424 -3.6424 -1.9562 -1.9562 1.5466 1.5466 1.5615 1.5615 6.1321 6.1321 9.5147 9.5147 9.5290 9.5290 10.0697 10.0697 k = 0.2500 0.0870 0.0543 ( 3478 PWs) bands (ev): -47.8013 -47.8013 -21.1097 -21.1097 -19.8277 -19.8277 -19.6535 -19.6535 -19.6478 -19.6478 -14.1929 -14.1929 -5.7976 -5.7976 -3.6573 -3.6573 -3.6408 -3.6408 -1.9370 -1.9370 1.5396 1.5396 1.5545 1.5545 6.0985 6.0985 9.5324 9.5324 9.5467 9.5467 10.1368 10.1368 k = 0.2344 0.0815 0.0509 ( 3487 PWs) bands (ev): -47.8013 -47.8013 -21.1094 -21.1094 -19.8280 -19.8280 -19.6539 -19.6539 -19.6478 -19.6478 -14.1913 -14.1913 -5.8089 -5.8089 -3.6558 -3.6558 -3.6392 -3.6392 -1.9179 -1.9179 1.5326 1.5326 1.5475 1.5475 6.0652 6.0652 9.5500 9.5500 9.5645 9.5645 10.2063 10.2063 k = 0.2188 0.0761 0.0475 ( 3487 PWs) bands (ev): -47.8013 -47.8013 -21.1091 -21.1091 -19.8283 -19.8283 -19.6544 -19.6544 -19.6478 -19.6478 -14.1897 -14.1897 -5.8199 -5.8199 -3.6542 -3.6542 -3.6376 -3.6376 -1.8990 -1.8990 1.5257 1.5257 1.5405 1.5405 6.0328 6.0328 9.5676 9.5676 9.5821 9.5821 10.2779 10.2779 k = 0.2031 0.0707 0.0441 ( 3484 PWs) bands (ev): -47.8013 -47.8013 -21.1088 -21.1088 -19.8285 -19.8285 -19.6548 -19.6548 -19.6478 -19.6478 -14.1881 -14.1881 -5.8307 -5.8307 -3.6526 -3.6526 -3.6361 -3.6361 -1.8805 -1.8805 1.5190 1.5190 1.5337 1.5337 6.0013 6.0013 9.5849 9.5849 9.5995 9.5995 10.3515 10.3515 k = 0.1875 0.0652 0.0407 ( 3478 PWs) bands (ev): -47.8013 -47.8013 -21.1085 -21.1085 -19.8287 -19.8287 -19.6551 -19.6551 -19.6478 -19.6478 -14.1866 -14.1866 -5.8411 -5.8411 -3.6511 -3.6511 -3.6345 -3.6345 -1.8626 -1.8626 1.5125 1.5125 1.5272 1.5272 5.9712 5.9712 9.6017 9.6017 9.6164 9.6164 10.4268 10.4268 k = 0.1719 0.0598 0.0373 ( 3478 PWs) bands (ev): -47.8013 -47.8013 -21.1082 -21.1082 -19.8289 -19.8289 -19.6555 -19.6555 -19.6478 -19.6478 -14.1851 -14.1851 -5.8510 -5.8510 -3.6497 -3.6497 -3.6331 -3.6331 -1.8454 -1.8454 1.5062 1.5062 1.5209 1.5209 5.9425 5.9425 9.6179 9.6179 9.6327 9.6327 10.5035 10.5035 k = 0.1562 0.0544 0.0339 ( 3478 PWs) bands (ev): -47.8013 -47.8013 -21.1080 -21.1080 -19.8291 -19.8291 -19.6558 -19.6558 -19.6478 -19.6478 -14.1837 -14.1837 -5.8603 -5.8603 -3.6483 -3.6483 -3.6317 -3.6317 -1.8291 -1.8291 1.5003 1.5003 1.5149 1.5149 5.9156 5.9156 9.6333 9.6333 9.6482 9.6482 10.5812 10.5812 k = 0.1406 0.0489 0.0305 ( 3478 PWs) bands (ev): -47.8013 -47.8013 -21.1077 -21.1077 -19.8293 -19.8293 -19.6562 -19.6562 -19.6478 -19.6478 -14.1824 -14.1824 -5.8690 -5.8690 -3.6470 -3.6470 -3.6304 -3.6304 -1.8139 -1.8139 1.4947 1.4947 1.5093 1.5093 5.8906 5.8906 9.6478 9.6478 9.6628 9.6628 10.6597 10.6597 k = 0.1250 0.0435 0.0271 ( 3490 PWs) bands (ev): -47.8013 -47.8013 -21.1075 -21.1075 -19.8296 -19.8296 -19.6566 -19.6566 -19.6479 -19.6479 -14.1812 -14.1812 -5.8770 -5.8770 -3.6459 -3.6459 -3.6292 -3.6292 -1.7998 -1.7998 1.4896 1.4896 1.5042 1.5042 5.8677 5.8677 9.6612 9.6612 9.6763 9.6763 10.7383 10.7383 k = 0.1094 0.0381 0.0237 ( 3487 PWs) bands (ev): -47.8013 -47.8013 -21.1073 -21.1073 -19.8297 -19.8297 -19.6568 -19.6568 -19.6478 -19.6478 -14.1801 -14.1801 -5.8841 -5.8841 -3.6448 -3.6448 -3.6282 -3.6282 -1.7871 -1.7871 1.4849 1.4849 1.4995 1.4995 5.8471 5.8471 9.6733 9.6733 9.6885 9.6885 10.8164 10.8164 k = 0.0938 0.0326 0.0204 ( 3487 PWs) bands (ev): -47.8013 -47.8013 -21.1071 -21.1071 -19.8299 -19.8299 -19.6570 -19.6570 -19.6479 -19.6479 -14.1791 -14.1791 -5.8905 -5.8905 -3.6438 -3.6438 -3.6272 -3.6272 -1.7758 -1.7758 1.4808 1.4808 1.4954 1.4954 5.8289 5.8289 9.6841 9.6841 9.6994 9.6994 10.8931 10.8931 k = 0.0781 0.0272 0.0170 ( 3487 PWs) bands (ev): -47.8013 -47.8013 -21.1069 -21.1069 -19.8300 -19.8300 -19.6572 -19.6572 -19.6479 -19.6479 -14.1783 -14.1783 -5.8959 -5.8959 -3.6430 -3.6430 -3.6264 -3.6264 -1.7661 -1.7661 1.4773 1.4773 1.4918 1.4918 5.8134 5.8134 9.6935 9.6935 9.7088 9.7088 10.9669 10.9669 k = 0.0625 0.0217 0.0136 ( 3499 PWs) bands (ev): -47.8013 -47.8013 -21.1068 -21.1068 -19.8302 -19.8302 -19.6575 -19.6575 -19.6479 -19.6479 -14.1776 -14.1776 -5.9005 -5.9005 -3.6423 -3.6423 -3.6257 -3.6257 -1.7580 -1.7580 1.4743 1.4743 1.4888 1.4888 5.8005 5.8005 9.7013 9.7013 9.7166 9.7166 11.0358 11.0358 k = 0.0469 0.0163 0.0102 ( 3496 PWs) bands (ev): -47.8013 -47.8013 -21.1067 -21.1067 -19.8302 -19.8302 -19.6576 -19.6576 -19.6479 -19.6479 -14.1771 -14.1771 -5.9041 -5.9041 -3.6418 -3.6418 -3.6251 -3.6251 -1.7517 -1.7517 1.4720 1.4720 1.4865 1.4865 5.7903 5.7903 9.7074 9.7074 9.7228 9.7228 11.0971 11.0971 k = 0.0312 0.0109 0.0068 ( 3496 PWs) bands (ev): -47.8013 -47.8013 -21.1066 -21.1066 -19.8303 -19.8303 -19.6577 -19.6577 -19.6479 -19.6479 -14.1767 -14.1767 -5.9066 -5.9066 -3.6414 -3.6414 -3.6248 -3.6248 -1.7471 -1.7471 1.4704 1.4704 1.4848 1.4848 5.7830 5.7830 9.7118 9.7118 9.7273 9.7273 11.1466 11.1466 k = 0.0156 0.0054 0.0034 ( 3493 PWs) bands (ev): -47.8013 -47.8013 -21.1066 -21.1066 -19.8303 -19.8303 -19.6578 -19.6578 -19.6479 -19.6479 -14.1765 -14.1765 -5.9082 -5.9082 -3.6412 -3.6412 -3.6245 -3.6245 -1.7443 -1.7443 1.4693 1.4693 1.4838 1.4838 5.7787 5.7787 9.7145 9.7145 9.7300 9.7300 11.1795 11.1795 k = 0.0000 0.0000 0.0000 ( 3493 PWs) bands (ev): -47.8013 -47.8013 -21.1066 -21.1066 -19.8303 -19.8303 -19.6578 -19.6578 -19.6479 -19.6479 -14.1764 -14.1764 -5.9087 -5.9087 -3.6411 -3.6411 -3.6244 -3.6244 -1.7434 -1.7434 1.4690 1.4690 1.4835 1.4835 5.7772 5.7772 9.7154 9.7154 9.7309 9.7309 11.1910 11.1910 k = 0.0000 0.0000 0.0000 ( 3493 PWs) bands (ev): -47.8013 -47.8013 -21.1066 -21.1066 -19.8303 -19.8303 -19.6578 -19.6578 -19.6479 -19.6479 -14.1764 -14.1764 -5.9087 -5.9087 -3.6411 -3.6411 -3.6244 -3.6244 -1.7434 -1.7434 1.4690 1.4690 1.4835 1.4835 5.7772 5.7772 9.7154 9.7154 9.7309 9.7309 11.1910 11.1910 k = 0.0056-0.0071-0.0145 ( 3497 PWs) bands (ev): -47.8013 -47.8013 -21.1066 -21.1064 -19.8312 -19.8296 -19.6586 -19.6571 -19.6479 -19.6479 -14.1763 -14.1762 -5.9085 -5.9084 -3.6417 -3.6416 -3.6250 -3.6250 -1.7432 -1.7432 1.4683 1.4683 1.4828 1.4828 5.7798 5.7798 9.7136 9.7137 9.7293 9.7293 11.1933 11.1933 k = 0.0112-0.0142-0.0289 ( 3495 PWs) bands (ev): -47.8013 -47.8013 -21.1065 -21.1062 -19.8320 -19.8288 -19.6594 -19.6566 -19.6478 -19.6478 -14.1759 -14.1759 -5.9078 -5.9077 -3.6437 -3.6435 -3.6266 -3.6266 -1.7427 -1.7426 1.4659 1.4659 1.4809 1.4809 5.7875 5.7875 9.7071 9.7071 9.7260 9.7260 11.2002 11.2002 k = 0.0168-0.0212-0.0434 ( 3495 PWs) bands (ev): -47.8013 -47.8013 -21.1062 -21.1058 -19.8328 -19.8281 -19.6603 -19.6561 -19.6478 -19.6477 -14.1753 -14.1752 -5.9066 -5.9065 -3.6472 -3.6469 -3.6290 -3.6289 -1.7418 -1.7416 1.4613 1.4613 1.4783 1.4783 5.8004 5.8004 9.6940 9.6941 9.7227 9.7228 11.2115 11.2116 k = 0.0224-0.0283-0.0579 ( 3503 PWs) bands (ev): -47.8013 -47.8013 -21.1059 -21.1053 -19.8337 -19.8275 -19.6613 -19.6558 -19.6477 -19.6475 -14.1744 -14.1743 -5.9050 -5.9048 -3.6528 -3.6523 -3.6316 -3.6316 -1.7405 -1.7403 1.4541 1.4542 1.4756 1.4756 5.8183 5.8184 9.6745 9.6746 9.7198 9.7199 11.2272 11.2273 k = 0.0280-0.0354-0.0723 ( 3495 PWs) bands (ev): -47.8012 -47.8012 -21.1054 -21.1047 -19.8346 -19.8269 -19.6623 -19.6556 -19.6477 -19.6472 -14.1733 -14.1732 -5.9029 -5.9027 -3.6604 -3.6598 -3.6344 -3.6343 -1.7389 -1.7386 1.4443 1.4444 1.4728 1.4728 5.8413 5.8414 9.6495 9.6496 9.7167 9.7168 11.2472 11.2474 k = 0.0336-0.0425-0.0868 ( 3491 PWs) bands (ev): -47.8012 -47.8012 -21.1048 -21.1040 -19.8355 -19.8263 -19.6633 -19.6556 -19.6476 -19.6468 -14.1719 -14.1718 -5.9004 -5.9001 -3.6702 -3.6695 -3.6372 -3.6371 -1.7369 -1.7365 1.4320 1.4321 1.4698 1.4699 5.8691 5.8693 9.6196 9.6198 9.7132 9.7133 11.2714 11.2715 k = 0.0392-0.0495-0.1012 ( 3479 PWs) bands (ev): -47.8012 -47.8012 -21.1041 -21.1031 -19.8364 -19.8257 -19.6644 -19.6556 -19.6475 -19.6463 -14.1703 -14.1702 -5.8974 -5.8971 -3.6819 -3.6811 -3.6401 -3.6400 -1.7345 -1.7341 1.4174 1.4175 1.4666 1.4667 5.9018 5.9020 9.5855 9.5856 9.7092 9.7094 11.2995 11.2996 k = 0.0448-0.0566-0.1157 ( 3477 PWs) bands (ev): -47.8011 -47.8011 -21.1032 -21.1022 -19.8373 -19.8252 -19.6654 -19.6557 -19.6474 -19.6459 -14.1684 -14.1683 -5.8940 -5.8936 -3.6955 -3.6946 -3.6432 -3.6431 -1.7318 -1.7314 1.4007 1.4008 1.4631 1.4631 5.9392 5.9395 9.5476 9.5478 9.7047 9.7049 11.3314 11.3316 k = 0.0504-0.0637-0.1302 ( 3475 PWs) bands (ev): -47.8011 -47.8011 -21.1023 -21.1011 -19.8382 -19.8247 -19.6665 -19.6559 -19.6474 -19.6455 -14.1664 -14.1663 -5.8901 -5.8897 -3.7108 -3.7098 -3.6466 -3.6465 -1.7288 -1.7283 1.3821 1.3821 1.4592 1.4592 5.9812 5.9815 9.5064 9.5066 9.6996 9.6998 11.3669 11.3672 k = 0.0560-0.0708-0.1446 ( 3463 PWs) bands (ev): -47.8010 -47.8010 -21.1012 -21.0999 -19.8391 -19.8243 -19.6676 -19.6561 -19.6474 -19.6450 -14.1641 -14.1640 -5.8859 -5.8854 -3.7277 -3.7266 -3.6503 -3.6502 -1.7254 -1.7248 1.3617 1.3617 1.4548 1.4549 6.0276 6.0279 9.4625 9.4628 9.6939 9.6942 11.4059 11.4062 k = 0.0616-0.0778-0.1591 ( 3463 PWs) bands (ev): -47.8010 -47.8010 -21.1001 -21.0987 -19.8400 -19.8239 -19.6687 -19.6565 -19.6475 -19.6446 -14.1616 -14.1614 -5.8812 -5.8807 -3.7460 -3.7449 -3.6544 -3.6543 -1.7217 -1.7211 1.3396 1.3397 1.4500 1.4501 6.0782 6.0785 9.4163 9.4166 9.6876 9.6879 11.4482 11.4485 k = 0.0672-0.0849-0.1736 ( 3465 PWs) bands (ev): -47.8009 -47.8009 -21.0989 -21.0973 -19.8410 -19.8236 -19.6698 -19.6568 -19.6476 -19.6443 -14.1589 -14.1587 -5.8762 -5.8756 -3.7657 -3.7645 -3.6588 -3.6587 -1.7178 -1.7171 1.3162 1.3163 1.4447 1.4448 6.1330 6.1333 9.3683 9.3685 9.6807 9.6810 11.4936 11.4939 k = 0.0728-0.0920-0.1880 ( 3469 PWs) bands (ev): -47.8009 -47.8009 -21.0975 -21.0959 -19.8419 -19.8234 -19.6710 -19.6572 -19.6477 -19.6439 -14.1560 -14.1558 -5.8707 -5.8701 -3.7866 -3.7853 -3.6636 -3.6634 -1.7135 -1.7128 1.2914 1.2915 1.4390 1.4390 6.1917 6.1921 9.3187 9.3190 9.6731 9.6734 11.5419 11.5422 k = 0.0784-0.0991-0.2025 ( 3469 PWs) bands (ev): -47.8008 -47.8008 -21.0961 -21.0943 -19.8428 -19.8232 -19.6720 -19.6576 -19.6479 -19.6436 -14.1529 -14.1527 -5.8650 -5.8643 -3.8085 -3.8071 -3.6687 -3.6686 -1.7090 -1.7082 1.2655 1.2656 1.4327 1.4328 6.2541 6.2546 9.2681 9.2684 9.6649 9.6652 11.5928 11.5932 k = 0.0840-0.1061-0.2170 ( 3471 PWs) bands (ev): -47.8008 -47.8008 -21.0946 -21.0927 -19.8438 -19.8231 -19.6731 -19.6581 -19.6481 -19.6434 -14.1497 -14.1495 -5.8589 -5.8582 -3.8314 -3.8300 -3.6742 -3.6741 -1.7042 -1.7034 1.2387 1.2388 1.4259 1.4260 6.3202 6.3207 9.2167 9.2170 9.6560 9.6564 11.6462 11.6466 k = 0.0896-0.1132-0.2314 ( 3469 PWs) bands (ev): -47.8007 -47.8007 -21.0930 -21.0910 -19.8446 -19.8230 -19.6742 -19.6585 -19.6483 -19.6431 -14.1462 -14.1460 -5.8524 -5.8517 -3.8552 -3.8537 -3.6801 -3.6800 -1.6991 -1.6984 1.2110 1.2111 1.4187 1.4188 6.3897 6.3902 9.1648 9.1651 9.6465 9.6469 11.7016 11.7021 k = 0.0952-0.1203-0.2459 ( 3467 PWs) bands (ev): -47.8006 -47.8006 -21.0913 -21.0893 -19.8455 -19.8229 -19.6751 -19.6590 -19.6486 -19.6429 -14.1427 -14.1424 -5.8457 -5.8449 -3.8797 -3.8781 -3.6864 -3.6863 -1.6939 -1.6931 1.1827 1.1828 1.4109 1.4110 6.4624 6.4630 9.1127 9.1130 9.6363 9.6367 11.7590 11.7594 k = 0.1008-0.1274-0.2603 ( 3473 PWs) bands (ev): -47.8006 -47.8006 -21.0896 -21.0875 -19.8464 -19.8229 -19.6761 -19.6595 -19.6490 -19.6428 -14.1389 -14.1387 -5.8387 -5.8379 -3.9048 -3.9031 -3.6932 -3.6930 -1.6884 -1.6876 1.1538 1.1539 1.4025 1.4026 6.5383 6.5389 9.0607 9.0610 9.6254 9.6258 11.8177 11.8182 k = 0.1064-0.1344-0.2748 ( 3471 PWs) bands (ev): -47.8005 -47.8005 -21.0877 -21.0856 -19.8472 -19.8230 -19.6771 -19.6600 -19.6494 -19.6427 -14.1351 -14.1349 -5.8314 -5.8306 -3.9303 -3.9285 -3.7003 -3.7001 -1.6827 -1.6819 1.1247 1.1248 1.3936 1.3937 6.6170 6.6176 9.0090 9.0094 9.6138 9.6142 11.8775 11.8781 k = 0.1120-0.1415-0.2893 ( 3477 PWs) bands (ev): -47.8004 -47.8004 -21.0859 -21.0837 -19.8480 -19.8231 -19.6780 -19.6605 -19.6498 -19.6426 -14.1311 -14.1309 -5.8239 -5.8230 -3.9562 -3.9544 -3.7078 -3.7077 -1.6769 -1.6760 1.0953 1.0954 1.3841 1.3842 6.6984 6.6990 8.9580 8.9583 9.6015 9.6020 11.9378 11.9384 k = 0.1177-0.1486-0.3037 ( 3481 PWs) bands (ev): -47.8004 -47.8004 -21.0840 -21.0817 -19.8488 -19.8233 -19.6788 -19.6610 -19.6503 -19.6426 -14.1270 -14.1268 -5.8162 -5.8152 -3.9823 -3.9804 -3.7157 -3.7156 -1.6709 -1.6701 1.0659 1.0660 1.3741 1.3742 6.7823 6.7830 8.9077 8.9081 9.5885 9.5890 11.9979 11.9985 k = 0.1233-0.1557-0.3182 ( 3487 PWs) bands (ev): -47.8003 -47.8003 -21.0820 -21.0797 -19.8495 -19.8235 -19.6797 -19.6616 -19.6508 -19.6427 -14.1229 -14.1227 -5.8083 -5.8073 -4.0085 -4.0065 -3.7240 -3.7239 -1.6649 -1.6640 1.0366 1.0367 1.3635 1.3636 6.8685 6.8693 8.8584 8.8588 9.5748 9.5754 12.0568 12.0574 k = 0.1289-0.1628-0.3327 ( 3487 PWs) bands (ev): -47.8002 -47.8002 -21.0800 -21.0776 -19.8502 -19.8238 -19.6804 -19.6621 -19.6514 -19.6427 -14.1187 -14.1184 -5.8002 -5.7992 -4.0346 -4.0326 -3.7328 -3.7327 -1.6587 -1.6577 1.0076 1.0077 1.3523 1.3524 6.9568 6.9576 8.8105 8.8109 9.5604 9.5610 12.1135 12.1141 k = 0.1345-0.1698-0.3471 ( 3491 PWs) bands (ev): -47.8001 -47.8001 -21.0780 -21.0756 -19.8509 -19.8241 -19.6812 -19.6627 -19.6520 -19.6428 -14.1144 -14.1141 -5.7920 -5.7909 -4.0606 -4.0586 -3.7419 -3.7418 -1.6524 -1.6515 0.9788 0.9790 1.3405 1.3406 7.0470 7.0478 8.7640 8.7644 9.5453 9.5460 12.1662 12.1668 k = 0.1401-0.1769-0.3616 ( 3483 PWs) bands (ev): -47.8000 -47.8000 -21.0759 -21.0735 -19.8515 -19.8244 -19.6818 -19.6632 -19.6526 -19.6429 -14.1100 -14.1098 -5.7836 -5.7825 -4.0864 -4.0843 -3.7515 -3.7513 -1.6460 -1.6451 0.9507 0.9508 1.3281 1.3283 7.1388 7.1397 8.7193 8.7198 9.5295 9.5302 12.2128 12.2134 k = 0.1457-0.1840-0.3760 ( 3483 PWs) bands (ev): -47.8000 -47.8000 -21.0739 -21.0714 -19.8521 -19.8248 -19.6823 -19.6638 -19.6532 -19.6430 -14.1056 -14.1054 -5.7751 -5.7740 -4.1117 -4.1096 -3.7614 -3.7613 -1.6397 -1.6388 0.9231 0.9232 1.3152 1.3153 7.2319 7.2328 8.6767 8.6772 9.5130 9.5137 12.2504 12.2511 k = 0.1513-0.1911-0.3905 ( 3489 PWs) bands (ev): -47.7999 -47.7999 -21.0718 -21.0693 -19.8527 -19.8252 -19.6829 -19.6644 -19.6539 -19.6432 -14.1013 -14.1010 -5.7666 -5.7654 -4.1367 -4.1345 -3.7718 -3.7717 -1.6334 -1.6324 0.8962 0.8964 1.3016 1.3018 7.3260 7.3269 8.6365 8.6371 9.4958 9.4965 12.2761 12.2767 k = 0.1569-0.1981-0.4050 ( 3493 PWs) bands (ev): -47.7998 -47.7998 -21.0697 -21.0672 -19.8533 -19.8256 -19.6834 -19.6650 -19.6547 -19.6434 -14.0969 -14.0966 -5.7580 -5.7568 -4.1610 -4.1588 -3.7826 -3.7824 -1.6271 -1.6261 0.8702 0.8704 1.2875 1.2876 7.4205 7.4215 8.5993 8.5998 9.4779 9.4787 12.2868 12.2875 k = 0.1625-0.2052-0.4194 ( 3491 PWs) bands (ev): -47.7997 -47.7997 -21.0676 -21.0651 -19.8538 -19.8261 -19.6838 -19.6656 -19.6554 -19.6436 -14.0925 -14.0922 -5.7494 -5.7481 -4.1847 -4.1824 -3.7938 -3.7936 -1.6208 -1.6198 0.8451 0.8453 1.2727 1.2729 7.5149 7.5159 8.5655 8.5661 9.4593 9.4602 12.2816 12.2822 k = 0.1681-0.2123-0.4339 ( 3489 PWs) bands (ev): -47.7997 -47.7997 -21.0656 -21.0630 -19.8542 -19.8266 -19.6842 -19.6662 -19.6562 -19.6438 -14.0881 -14.0879 -5.7407 -5.7394 -4.2076 -4.2053 -3.8054 -3.8052 -1.6146 -1.6136 0.8211 0.8213 1.2574 1.2576 7.6083 7.6093 8.5361 8.5368 9.4400 9.4409 12.2613 12.2619 k = 0.1737-0.2194-0.4484 ( 3485 PWs) bands (ev): -47.7996 -47.7996 -21.0635 -21.0609 -19.8546 -19.8271 -19.6845 -19.6669 -19.6569 -19.6441 -14.0838 -14.0836 -5.7320 -5.7307 -4.2297 -4.2274 -3.8173 -3.8171 -1.6085 -1.6076 0.7983 0.7985 1.2415 1.2417 7.6995 7.7004 8.5123 8.5131 9.4201 9.4211 12.2288 12.2295 k = 0.1793-0.2264-0.4628 ( 3485 PWs) bands (ev): -47.7995 -47.7995 -21.0615 -21.0589 -19.8550 -19.8277 -19.6847 -19.6675 -19.6577 -19.6443 -14.0795 -14.0793 -5.7234 -5.7221 -4.2508 -4.2485 -3.8297 -3.8295 -1.6026 -1.6017 0.7766 0.7769 1.2250 1.2252 7.7864 7.7872 8.4960 8.4969 9.3996 9.4006 12.1877 12.1885 k = 0.1849-0.2335-0.4773 ( 3485 PWs) bands (ev): -47.7994 -47.7994 -21.0594 -21.0569 -19.8554 -19.8282 -19.6849 -19.6682 -19.6585 -19.6446 -14.0753 -14.0751 -5.7149 -5.7135 -4.2709 -4.2686 -3.8424 -3.8422 -1.5969 -1.5959 0.7563 0.7566 1.2079 1.2081 7.8664 7.8672 8.4899 8.4910 9.3785 9.3795 12.1410 12.1418 k = 0.1905-0.2406-0.4918 ( 3487 PWs) bands (ev): -47.7993 -47.7993 -21.0575 -21.0549 -19.8557 -19.8288 -19.6851 -19.6689 -19.6593 -19.6449 -14.0712 -14.0710 -5.7064 -5.7050 -4.2900 -4.2877 -3.8555 -3.8553 -1.5913 -1.5904 0.7374 0.7376 1.1903 1.1905 7.9358 7.9364 8.4977 8.4990 9.3568 9.3579 12.0911 12.0920 k = 0.1961-0.2477-0.5062 ( 3485 PWs) bands (ev): -47.7993 -47.7993 -21.0555 -21.0529 -19.8561 -19.8294 -19.6852 -19.6696 -19.6600 -19.6452 -14.0672 -14.0670 -5.6980 -5.6966 -4.3079 -4.3056 -3.8689 -3.8687 -1.5860 -1.5850 0.7199 0.7202 1.1721 1.1724 7.9905 7.9909 8.5233 8.5249 9.3345 9.3358 12.0397 12.0407 k = 0.2017-0.2547-0.5207 ( 3487 PWs) bands (ev): -47.7992 -47.7992 -21.0536 -21.0511 -19.8564 -19.8299 -19.6853 -19.6703 -19.6608 -19.6456 -14.0633 -14.0630 -5.6898 -5.6883 -4.3246 -4.3222 -3.8827 -3.8825 -1.5809 -1.5799 0.7040 0.7042 1.1534 1.1537 8.0283 8.0287 8.5689 8.5707 9.3117 9.3131 11.9881 11.9891 k = 0.2073-0.2618-0.5351 ( 3481 PWs) bands (ev): -47.7991 -47.7991 -21.0517 -21.0492 -19.8566 -19.8305 -19.6853 -19.6710 -19.6615 -19.6458 -14.0595 -14.0592 -5.6817 -5.6802 -4.3400 -4.3377 -3.8969 -3.8966 -1.5761 -1.5751 0.6896 0.6899 1.1343 1.1345 8.0506 8.0509 8.6330 8.6351 9.2885 9.2901 11.9371 11.9381 k = 0.2129-0.2689-0.5496 ( 3485 PWs) bands (ev): -47.7991 -47.7991 -21.0499 -21.0474 -19.8569 -19.8311 -19.6853 -19.6718 -19.6622 -19.6462 -14.0558 -14.0556 -5.6737 -5.6723 -4.3542 -4.3518 -3.9113 -3.9111 -1.5716 -1.5706 0.6768 0.6771 1.1146 1.1148 8.0610 8.0613 8.7119 8.7142 9.2650 9.2668 11.8872 11.8883 k = 0.2185-0.2760-0.5641 ( 3483 PWs) bands (ev): -47.7990 -47.7990 -21.0482 -21.0457 -19.8572 -19.8316 -19.6852 -19.6726 -19.6629 -19.6465 -14.0522 -14.0520 -5.6659 -5.6645 -4.3669 -4.3646 -3.9260 -3.9258 -1.5674 -1.5664 0.6657 0.6660 1.0944 1.0947 8.0638 8.0640 8.8010 8.8036 9.2414 9.2435 11.8388 11.8400 k = 0.2241-0.2830-0.5785 ( 3481 PWs) bands (ev): -47.7989 -47.7989 -21.0465 -21.0440 -19.8574 -19.8321 -19.6851 -19.6734 -19.6635 -19.6468 -14.0488 -14.0486 -5.6583 -5.6569 -4.3782 -4.3759 -3.9411 -3.9408 -1.5636 -1.5626 0.6564 0.6567 1.0738 1.0741 8.0622 8.0624 8.8965 8.8995 9.2180 9.2208 11.7923 11.7935 k = 0.2297-0.2901-0.5930 ( 3477 PWs) bands (ev): -47.7989 -47.7989 -21.0449 -21.0424 -19.8577 -19.8326 -19.6850 -19.6742 -19.6641 -19.6471 -14.0456 -14.0454 -5.6510 -5.6495 -4.3881 -4.3858 -3.9563 -3.9561 -1.5601 -1.5591 0.6487 0.6490 1.0528 1.0531 8.0585 8.0587 8.9941 8.9983 9.1963 9.2005 11.7477 11.7490 k = 0.2353-0.2972-0.6075 ( 3475 PWs) bands (ev): -47.7988 -47.7988 -21.0434 -21.0409 -19.8579 -19.8330 -19.6849 -19.6749 -19.6646 -19.6474 -14.0425 -14.0423 -5.6438 -5.6424 -4.3965 -4.3942 -3.9719 -3.9716 -1.5570 -1.5560 0.6428 0.6432 1.0314 1.0317 8.0541 8.0544 9.0817 9.0890 9.1857 9.1934 11.7052 11.7066 k = 0.2409-0.3043-0.6219 ( 3471 PWs) bands (ev): -47.7988 -47.7988 -21.0419 -21.0394 -19.8582 -19.8335 -19.6848 -19.6757 -19.6651 -19.6476 -14.0396 -14.0394 -5.6369 -5.6355 -4.4034 -4.4012 -3.9877 -3.9874 -1.5543 -1.5532 0.6387 0.6391 1.0096 1.0099 8.0501 8.0503 9.1125 9.1179 9.2389 9.2452 11.6649 11.6664 k = 0.2465-0.3113-0.6364 ( 3477 PWs) bands (ev): -47.7987 -47.7987 -21.0405 -21.0380 -19.8585 -19.8339 -19.6848 -19.6765 -19.6656 -19.6479 -14.0368 -14.0366 -5.6303 -5.6289 -4.4088 -4.4066 -4.0037 -4.0034 -1.5519 -1.5509 0.6364 0.6367 0.9875 0.9878 8.0469 8.0471 9.0984 9.1010 9.3393 9.3431 11.6268 11.6284 k = 0.2521-0.3184-0.6509 ( 3475 PWs) bands (ev): -47.7987 -47.7987 -21.0392 -21.0367 -19.8588 -19.8342 -19.6847 -19.6773 -19.6660 -19.6482 -14.0343 -14.0341 -5.6240 -5.6226 -4.4126 -4.4105 -4.0199 -4.0196 -1.5500 -1.5490 0.6358 0.6361 0.9651 0.9654 8.0451 8.0453 9.0757 9.0772 9.4473 9.4504 11.5910 11.5926 k = 0.2577-0.3255-0.6653 ( 3481 PWs) bands (ev): -47.7986 -47.7986 -21.0379 -21.0355 -19.8591 -19.8346 -19.6847 -19.6780 -19.6664 -19.6485 -14.0319 -14.0317 -5.6179 -5.6166 -4.4150 -4.4128 -4.0363 -4.0359 -1.5485 -1.5475 0.6370 0.6373 0.9424 0.9427 8.0449 8.0451 9.0508 9.0517 9.5575 9.5602 11.5573 11.5590 k = 0.2633-0.3326-0.6798 ( 3487 PWs) bands (ev): -47.7986 -47.7986 -21.0368 -21.0343 -19.8594 -19.8349 -19.6847 -19.6787 -19.6667 -19.6487 -14.0297 -14.0295 -5.6122 -5.6109 -4.4157 -4.4137 -4.0528 -4.0524 -1.5474 -1.5463 0.6399 0.6403 0.9195 0.9198 8.0465 8.0467 9.0249 9.0255 9.6684 9.6710 11.5259 11.5276 k = 0.2689-0.3397-0.6942 ( 3485 PWs) bands (ev): -47.7986 -47.7986 -21.0357 -21.0332 -19.8597 -19.8352 -19.6847 -19.6793 -19.6670 -19.6490 -14.0277 -14.0275 -5.6067 -5.6055 -4.4149 -4.4129 -4.0694 -4.0690 -1.5467 -1.5456 0.6446 0.6449 0.8964 0.8967 8.0501 8.0503 8.9986 8.9989 9.7794 9.7820 11.4966 11.4985 k = 0.2745-0.3467-0.7087 ( 3487 PWs) bands (ev): -47.7985 -47.7985 -21.0347 -21.0322 -19.8600 -19.8354 -19.6849 -19.6798 -19.6672 -19.6492 -14.0259 -14.0257 -5.6016 -5.6004 -4.4126 -4.4107 -4.0861 -4.0858 -1.5464 -1.5453 0.6510 0.6513 0.8732 0.8735 8.0557 8.0559 8.9719 8.9721 9.8900 9.8925 11.4696 11.4715 k = 0.2801-0.3538-0.7232 ( 3489 PWs) bands (ev): -47.7985 -47.7985 -21.0338 -21.0313 -19.8603 -19.8356 -19.6850 -19.6802 -19.6675 -19.6494 -14.0242 -14.0240 -5.5968 -5.5956 -4.4088 -4.4069 -4.1029 -4.1025 -1.5465 -1.5454 0.6590 0.6594 0.8498 0.8502 8.0633 8.0635 8.9450 8.9453 9.9997 10.0022 11.4447 11.4467 k = 0.2857-0.3609-0.7376 ( 3491 PWs) bands (ev): -47.7985 -47.7985 -21.0330 -21.0304 -19.8606 -19.8357 -19.6853 -19.6805 -19.6676 -19.6496 -14.0228 -14.0226 -5.5923 -5.5911 -4.4035 -4.4017 -4.1198 -4.1194 -1.5470 -1.5459 0.6687 0.6690 0.8264 0.8268 8.0731 8.0733 8.9181 8.9184 10.1080 10.1106 11.4220 11.4241 k = 0.2913-0.3680-0.7521 ( 3487 PWs) bands (ev): -47.7984 -47.7984 -21.0322 -21.0297 -19.8609 -19.8359 -19.6856 -19.6808 -19.6677 -19.6497 -14.0215 -14.0213 -5.5881 -5.5870 -4.3967 -4.3950 -4.1366 -4.1362 -1.5478 -1.5468 0.6799 0.6803 0.8030 0.8033 8.0850 8.0852 8.8912 8.8916 10.2145 10.2170 11.4014 11.4037 k = 0.2969-0.3750-0.7666 ( 3481 PWs) bands (ev): -47.7984 -47.7984 -21.0316 -21.0290 -19.8611 -19.8359 -19.6859 -19.6810 -19.6678 -19.6498 -14.0205 -14.0202 -5.5843 -5.5832 -4.3885 -4.3869 -4.1535 -4.1530 -1.5491 -1.5480 0.6927 0.6930 0.7796 0.7800 8.0989 8.0991 8.8644 8.8648 10.3184 10.3209 11.3830 11.3854 k = 0.3025-0.3821-0.7810 ( 3485 PWs) bands (ev): -47.7984 -47.7984 -21.0310 -21.0284 -19.8614 -19.8360 -19.6862 -19.6811 -19.6679 -19.6500 -14.0196 -14.0193 -5.5808 -5.5798 -4.3790 -4.3774 -4.1703 -4.1698 -1.5506 -1.5496 0.7066 0.7069 0.7565 0.7570 8.1149 8.1151 8.8377 8.8382 10.4190 10.4216 11.3669 11.3694 k = 0.3081-0.3892-0.7955 ( 3487 PWs) bands (ev): -47.7984 -47.7984 -21.0305 -21.0279 -19.8616 -19.8361 -19.6866 -19.6813 -19.6680 -19.6501 -14.0188 -14.0186 -5.5776 -5.5766 -4.3681 -4.3666 -4.1870 -4.1864 -1.5525 -1.5515 0.7198 0.7203 0.7354 0.7362 8.1329 8.1332 8.8113 8.8119 10.5155 10.5180 11.3529 11.3556 k = 0.3137-0.3963-0.8099 ( 3483 PWs) bands (ev): -47.7984 -47.7984 -21.0301 -21.0275 -19.8618 -19.8362 -19.6868 -19.6814 -19.6680 -19.6502 -14.0183 -14.0181 -5.5747 -5.5738 -4.3560 -4.3546 -4.2037 -4.2030 -1.5547 -1.5537 0.7079 0.7081 0.7415 0.7419 8.1528 8.1532 8.7850 8.7857 10.6066 10.6092 11.3411 11.3441 k = 0.3193-0.4033-0.8244 ( 3493 PWs) bands (ev): -47.7984 -47.7984 -21.0297 -21.0271 -19.8621 -19.8363 -19.6872 -19.6815 -19.6680 -19.6503 -14.0179 -14.0177 -5.5722 -5.5713 -4.3428 -4.3413 -4.2202 -4.2194 -1.5572 -1.5562 0.6855 0.6857 0.7591 0.7595 8.1746 8.1750 8.7591 8.7599 10.6911 10.6937 11.3315 11.3346 k = 0.3249-0.4104-0.8389 ( 3489 PWs) bands (ev): -47.7984 -47.7984 -21.0294 -21.0268 -19.8622 -19.8363 -19.6874 -19.6816 -19.6681 -19.6504 -14.0177 -14.0174 -5.5699 -5.5690 -4.3284 -4.3270 -4.2366 -4.2355 -1.5600 -1.5590 0.6628 0.6631 0.7785 0.7788 8.1982 8.1987 8.7335 8.7344 10.7675 10.7701 11.3235 11.3268 k = 0.3305-0.4175-0.8533 ( 3487 PWs) bands (ev): -47.7984 -47.7984 -21.0292 -21.0266 -19.8623 -19.8364 -19.6875 -19.6816 -19.6681 -19.6505 -14.0176 -14.0173 -5.5679 -5.5671 -4.3134 -4.3117 -4.2527 -4.2511 -1.5630 -1.5620 0.6403 0.6406 0.7991 0.7994 8.2234 8.2240 8.7083 8.7094 10.8340 10.8366 11.3161 11.3197 k = 0.3361-0.4246-0.8678 ( 3485 PWs) bands (ev): -47.7984 -47.7984 -21.0291 -21.0264 -19.8624 -19.8364 -19.6876 -19.6817 -19.6681 -19.6506 -14.0176 -14.0174 -5.5662 -5.5654 -4.2985 -4.2956 -4.2684 -4.2654 -1.5662 -1.5652 0.6180 0.6183 0.8207 0.8210 8.2502 8.2510 8.6835 8.6848 10.8895 10.8921 11.3076 11.3114 k = 0.3417-0.4316-0.8823 ( 3483 PWs) bands (ev): -47.7984 -47.7984 -21.0290 -21.0264 -19.8624 -19.8365 -19.6877 -19.6817 -19.6681 -19.6506 -14.0178 -14.0176 -5.5648 -5.5640 -4.2918 -4.2865 -4.2760 -4.2703 -1.5697 -1.5687 0.5961 0.5964 0.8433 0.8436 8.2783 8.2793 8.6593 8.6609 10.9331 10.9357 11.2949 11.2987 k = 0.3474-0.4387-0.8967 ( 3483 PWs) bands (ev): -47.7984 -47.7984 -21.0290 -21.0263 -19.8624 -19.8366 -19.6877 -19.6817 -19.6682 -19.6507 -14.0181 -14.0179 -5.5636 -5.5628 -4.3026 -4.3007 -4.2592 -4.2568 -1.5733 -1.5723 0.5745 0.5748 0.8667 0.8670 8.3076 8.3090 8.6357 8.6376 10.9650 10.9676 11.2743 11.2780 k = 0.6526-0.2647-0.7882 ( 3483 PWs) bands (ev): -47.7984 -47.7984 -21.0290 -21.0263 -19.8624 -19.8366 -19.6877 -19.6817 -19.6682 -19.6507 -14.0181 -14.0179 -5.5636 -5.5628 -4.3026 -4.3007 -4.2592 -4.2568 -1.5733 -1.5723 0.5745 0.5748 0.8667 0.8670 8.3076 8.3090 8.6357 8.6376 10.9650 10.9676 11.2743 11.2780 k = 0.6470-0.2485-0.7882 ( 3485 PWs) bands (ev): -47.7984 -47.7984 -21.0290 -21.0264 -19.8624 -19.8367 -19.6877 -19.6817 -19.6682 -19.6508 -14.0185 -14.0183 -5.5626 -5.5618 -4.3169 -4.3159 -4.2403 -4.2387 -1.5771 -1.5761 0.5531 0.5534 0.8911 0.8914 8.3382 8.3400 8.6125 8.6149 10.9861 10.9887 11.2428 11.2464 k = 0.6413-0.2322-0.7882 ( 3485 PWs) bands (ev): -47.7984 -47.7984 -21.0291 -21.0265 -19.8623 -19.8369 -19.6875 -19.6817 -19.6683 -19.6509 -14.0190 -14.0188 -5.5618 -5.5611 -4.3316 -4.3309 -4.2207 -4.2193 -1.5810 -1.5800 0.5322 0.5325 0.9161 0.9164 8.3694 8.3719 8.5903 8.5933 10.9965 10.9991 11.2006 11.2041 k = 0.6357-0.2160-0.7882 ( 3477 PWs) bands (ev): -47.7984 -47.7984 -21.0292 -21.0266 -19.8621 -19.8370 -19.6873 -19.6817 -19.6683 -19.6510 -14.0197 -14.0194 -5.5612 -5.5605 -4.3461 -4.3456 -4.2004 -4.1992 -1.5850 -1.5840 0.5117 0.5120 0.9417 0.9419 8.4005 8.4041 8.5692 8.5734 10.9943 10.9970 11.1524 11.1558 k = 0.6300-0.1998-0.7882 ( 3485 PWs) bands (ev): -47.7984 -47.7984 -21.0294 -21.0268 -19.8619 -19.8372 -19.6872 -19.6816 -19.6685 -19.6512 -14.0204 -14.0201 -5.5609 -5.5602 -4.3603 -4.3599 -4.1798 -4.1787 -1.5891 -1.5882 0.4918 0.4921 0.9676 0.9679 8.4301 8.4355 8.5505 8.5564 10.9727 10.9751 11.1095 11.1125 k = 0.6244-0.1835-0.7882 ( 3487 PWs) bands (ev): -47.7984 -47.7984 -21.0296 -21.0271 -19.8617 -19.8374 -19.6869 -19.6815 -19.6686 -19.6514 -14.0211 -14.0209 -5.5607 -5.5600 -4.3742 -4.3738 -4.1588 -4.1579 -1.5932 -1.5923 0.4724 0.4727 0.9938 0.9941 8.4543 8.4627 8.5373 8.5463 10.9243 10.9258 11.0835 11.0856 k = 0.6187-0.1673-0.7882 ( 3487 PWs) bands (ev): -47.7984 -47.7984 -21.0298 -21.0274 -19.8614 -19.8376 -19.6866 -19.6814 -19.6687 -19.6515 -14.0220 -14.0218 -5.5606 -5.5599 -4.3876 -4.3873 -4.1377 -4.1368 -1.5974 -1.5965 0.4537 0.4540 1.0202 1.0205 8.4649 8.4746 8.5405 8.5508 10.8552 10.8560 11.0708 11.0723 k = 0.6131-0.1510-0.7882 ( 3487 PWs) bands (ev): -47.7985 -47.7985 -21.0300 -21.0277 -19.8611 -19.8379 -19.6862 -19.6812 -19.6689 -19.6518 -14.0229 -14.0227 -5.5607 -5.5600 -4.4007 -4.4004 -4.1165 -4.1156 -1.6016 -1.6007 0.4356 0.4358 1.0466 1.0469 8.4599 8.4671 8.5643 8.5721 10.7759 10.7764 11.0637 11.0649 k = 0.6074-0.1348-0.7882 ( 3493 PWs) bands (ev): -47.7985 -47.7985 -21.0303 -21.0280 -19.8608 -19.8382 -19.6858 -19.6811 -19.6691 -19.6520 -14.0238 -14.0236 -5.5609 -5.5602 -4.4132 -4.4130 -4.0953 -4.0946 -1.6057 -1.6049 0.4181 0.4184 1.0730 1.0732 8.4472 8.4523 8.5962 8.6019 10.6920 10.6925 11.0586 11.0597 k = 0.6018-0.1185-0.7882 ( 3491 PWs) bands (ev): -47.7985 -47.7985 -21.0306 -21.0284 -19.8603 -19.8385 -19.6854 -19.6808 -19.6693 -19.6523 -14.0247 -14.0245 -5.5611 -5.5606 -4.4253 -4.4250 -4.0743 -4.0736 -1.6098 -1.6090 0.4014 0.4017 1.0991 1.0993 8.4321 8.4360 8.6304 8.6349 10.6066 10.6070 11.0543 11.0553 k = 0.5961-0.1023-0.7882 ( 3484 PWs) bands (ev): -47.7985 -47.7985 -21.0309 -21.0288 -19.8599 -19.8388 -19.6850 -19.6805 -19.6694 -19.6526 -14.0257 -14.0255 -5.5615 -5.5610 -4.4368 -4.4366 -4.0535 -4.0529 -1.6138 -1.6131 0.3854 0.3856 1.1248 1.1250 8.4164 8.4196 8.6652 8.6689 10.5214 10.5218 11.0502 11.0512 k = 0.5905-0.0860-0.7882 ( 3482 PWs) bands (ev): -47.7985 -47.7985 -21.0313 -21.0292 -19.8594 -19.8392 -19.6845 -19.6801 -19.6696 -19.6529 -14.0267 -14.0265 -5.5620 -5.5614 -4.4478 -4.4476 -4.0332 -4.0326 -1.6177 -1.6170 0.3701 0.3704 1.1500 1.1502 8.4009 8.4035 8.7000 8.7032 10.4376 10.4379 11.0463 11.0472 k = 0.5848-0.0698-0.7882 ( 3482 PWs) bands (ev): -47.7985 -47.7985 -21.0316 -21.0296 -19.8588 -19.8396 -19.6841 -19.6797 -19.6698 -19.6533 -14.0277 -14.0275 -5.5624 -5.5619 -4.4583 -4.4581 -4.0134 -4.0128 -1.6215 -1.6208 0.3557 0.3559 1.1746 1.1748 8.3859 8.3881 8.7343 8.7371 10.3559 10.3562 11.0425 11.0434 k = 0.5792-0.0535-0.7882 ( 3474 PWs) bands (ev): -47.7985 -47.7985 -21.0319 -21.0300 -19.8582 -19.8399 -19.6836 -19.6792 -19.6700 -19.6538 -14.0286 -14.0285 -5.5630 -5.5625 -4.4681 -4.4680 -3.9942 -3.9937 -1.6252 -1.6245 0.3420 0.3422 1.1984 1.1986 8.3716 8.3735 8.7679 8.7704 10.2771 10.2774 11.0387 11.0396 k = 0.5735-0.0373-0.7882 ( 3484 PWs) bands (ev): -47.7986 -47.7986 -21.0322 -21.0304 -19.8577 -19.8404 -19.6833 -19.6787 -19.6702 -19.6543 -14.0296 -14.0294 -5.5635 -5.5631 -4.4774 -4.4772 -3.9759 -3.9754 -1.6287 -1.6281 0.3292 0.3294 1.2213 1.2215 8.3580 8.3597 8.8004 8.8027 10.2017 10.2020 11.0351 11.0359 k = 0.5678-0.0210-0.7882 ( 3488 PWs) bands (ev): -47.7986 -47.7986 -21.0325 -21.0308 -19.8571 -19.8409 -19.6829 -19.6782 -19.6703 -19.6549 -14.0305 -14.0303 -5.5641 -5.5637 -4.4861 -4.4859 -3.9583 -3.9579 -1.6320 -1.6315 0.3172 0.3174 1.2431 1.2433 8.3452 8.3467 8.8318 8.8338 10.1303 10.1305 11.0316 11.0324 k = 0.5622-0.0048-0.7882 ( 3484 PWs) bands (ev): -47.7986 -47.7986 -21.0328 -21.0312 -19.8564 -19.8414 -19.6825 -19.6777 -19.6704 -19.6554 -14.0313 -14.0312 -5.5646 -5.5642 -4.4941 -4.4940 -3.9417 -3.9413 -1.6351 -1.6346 0.3061 0.3063 1.2638 1.2640 8.3333 8.3347 8.8616 8.8635 10.0631 10.0633 11.0282 11.0290 k = 0.5565 0.0115-0.7882 ( 3480 PWs) bands (ev): -47.7986 -47.7986 -21.0331 -21.0316 -19.8558 -19.8420 -19.6821 -19.6773 -19.6703 -19.6560 -14.0322 -14.0320 -5.5652 -5.5648 -4.5015 -4.5013 -3.9262 -3.9259 -1.6380 -1.6376 0.2959 0.2961 1.2831 1.2833 8.3224 8.3236 8.8898 8.8915 10.0006 10.0008 11.0251 11.0257 k = 0.5509 0.0277-0.7882 ( 3484 PWs) bands (ev): -47.7986 -47.7986 -21.0333 -21.0320 -19.8551 -19.8425 -19.6817 -19.6770 -19.6702 -19.6567 -14.0329 -14.0328 -5.5657 -5.5654 -4.5082 -4.5081 -3.9119 -3.9115 -1.6407 -1.6403 0.2867 0.2868 1.3011 1.3012 8.3124 8.3134 8.9160 8.9175 9.9431 9.9433 11.0221 11.0227 k = 0.5452 0.0440-0.7882 ( 3484 PWs) bands (ev): -47.7986 -47.7986 -21.0335 -21.0324 -19.8544 -19.8431 -19.6813 -19.6767 -19.6699 -19.6574 -14.0336 -14.0335 -5.5662 -5.5659 -4.5142 -4.5141 -3.8988 -3.8985 -1.6432 -1.6428 0.2783 0.2785 1.3174 1.3176 8.3034 8.3043 8.9401 8.9415 9.8909 9.8911 11.0193 11.0199 k = 0.5396 0.0602-0.7882 ( 3488 PWs) bands (ev): -47.7987 -47.7987 -21.0337 -21.0327 -19.8537 -19.8438 -19.6809 -19.6766 -19.6695 -19.6581 -14.0343 -14.0342 -5.5667 -5.5664 -4.5196 -4.5195 -3.8870 -3.8868 -1.6454 -1.6450 0.2709 0.2711 1.3322 1.3323 8.2954 8.2962 8.9620 8.9632 9.8442 9.8443 11.0169 11.0174 k = 0.5339 0.0765-0.7882 ( 3486 PWs) bands (ev): -47.7987 -47.7987 -21.0339 -21.0330 -19.8530 -19.8444 -19.6805 -19.6766 -19.6689 -19.6589 -14.0348 -14.0347 -5.5671 -5.5669 -4.5243 -4.5242 -3.8767 -3.8765 -1.6473 -1.6470 0.2645 0.2646 1.3452 1.3453 8.2884 8.2891 8.9814 8.9824 9.8033 9.8034 11.0146 11.0151 k = 0.5283 0.0927-0.7882 ( 3486 PWs) bands (ev): -47.7987 -47.7987 -21.0340 -21.0333 -19.8522 -19.8450 -19.6801 -19.6767 -19.6683 -19.6597 -14.0353 -14.0352 -5.5674 -5.5672 -4.5282 -4.5282 -3.8678 -3.8676 -1.6489 -1.6486 0.2591 0.2592 1.3563 1.3564 8.2825 8.2830 8.9981 8.9990 9.7683 9.7683 11.0127 11.0131 k = 0.5226 0.1090-0.7882 ( 3488 PWs) bands (ev): -47.7987 -47.7987 -21.0341 -21.0335 -19.8515 -19.8457 -19.6797 -19.6770 -19.6675 -19.6605 -14.0357 -14.0357 -5.5677 -5.5676 -4.5315 -4.5314 -3.8604 -3.8603 -1.6502 -1.6500 0.2546 0.2547 1.3655 1.3656 8.2776 8.2781 9.0120 9.0127 9.7394 9.7394 11.0112 11.0115 k = 0.5170 0.1252-0.7882 ( 3484 PWs) bands (ev): -47.7987 -47.7987 -21.0342 -21.0337 -19.8507 -19.8464 -19.6793 -19.6772 -19.6667 -19.6614 -14.0360 -14.0360 -5.5680 -5.5678 -4.5340 -4.5340 -3.8547 -3.8546 -1.6513 -1.6511 0.2511 0.2512 1.3728 1.3728 8.2738 8.2742 9.0231 9.0236 9.7167 9.7168 11.0099 11.0102 k = 0.5113 0.1415-0.7882 ( 3484 PWs) bands (ev): -47.7987 -47.7987 -21.0342 -21.0339 -19.8500 -19.8471 -19.6790 -19.6775 -19.6658 -19.6622 -14.0362 -14.0362 -5.5681 -5.5680 -4.5358 -4.5358 -3.8505 -3.8504 -1.6520 -1.6519 0.2486 0.2486 1.3780 1.3780 8.2712 8.2714 9.0310 9.0314 9.7005 9.7005 11.0091 11.0092 k = 0.5057 0.1577-0.7882 ( 3486 PWs) bands (ev): -47.7987 -47.7987 -21.0342 -21.0340 -19.8493 -19.8478 -19.6786 -19.6778 -19.6649 -19.6631 -14.0364 -14.0364 -5.5682 -5.5682 -4.5369 -4.5369 -3.8480 -3.8480 -1.6525 -1.6524 0.2471 0.2471 1.3811 1.3812 8.2696 8.2697 9.0359 9.0361 9.6907 9.6907 11.0085 11.0086 k = 0.5000 0.1740-0.7882 ( 3480 PWs) bands (ev): -47.7987 -47.7987 -21.0341 -21.0341 -19.8485 -19.8485 -19.6782 -19.6782 -19.6640 -19.6640 -14.0364 -14.0364 -5.5682 -5.5682 -4.5373 -4.5373 -3.8472 -3.8472 -1.6526 -1.6526 0.2466 0.2466 1.3822 1.3822 8.2691 8.2691 9.0376 9.0376 9.6874 9.6874 11.0084 11.0084 k = 0.5000 0.1740-0.7882 ( 3480 PWs) bands (ev): -47.7987 -47.7987 -21.0341 -21.0341 -19.8485 -19.8485 -19.6782 -19.6782 -19.6640 -19.6640 -14.0364 -14.0364 -5.5682 -5.5682 -4.5373 -4.5373 -3.8472 -3.8472 -1.6526 -1.6526 0.2466 0.2466 1.3822 1.3822 8.2691 8.2691 9.0376 9.0376 9.6874 9.6874 11.0084 11.0084 k = 0.5127 0.1784-0.7791 ( 3482 PWs) bands (ev): -47.7987 -47.7987 -21.0342 -21.0341 -19.8488 -19.8481 -19.6786 -19.6778 -19.6641 -19.6639 -14.0364 -14.0364 -5.5683 -5.5682 -4.5373 -4.5372 -3.8471 -3.8471 -1.6528 -1.6527 0.2475 0.2475 1.3820 1.3820 8.2672 8.2673 9.0384 9.0384 9.6883 9.6883 11.0081 11.0082 k = 0.5254 0.1828-0.7701 ( 3480 PWs) bands (ev): -47.7987 -47.7987 -21.0343 -21.0341 -19.8492 -19.8478 -19.6789 -19.6773 -19.6641 -19.6638 -14.0365 -14.0365 -5.5684 -5.5682 -4.5374 -4.5371 -3.8469 -3.8469 -1.6535 -1.6533 0.2499 0.2499 1.3813 1.3813 8.2618 8.2620 9.0409 9.0409 9.6910 9.6910 11.0075 11.0076 k = 0.5382 0.1872-0.7610 ( 3481 PWs) bands (ev): -47.7987 -47.7987 -21.0344 -21.0342 -19.8495 -19.8474 -19.6793 -19.6769 -19.6642 -19.6637 -14.0367 -14.0367 -5.5685 -5.5683 -4.5375 -4.5371 -3.8466 -3.8466 -1.6546 -1.6543 0.2540 0.2540 1.3802 1.3802 8.2530 8.2532 9.0451 9.0451 9.6952 9.6952 11.0064 11.0066 k = 0.5509 0.1917-0.7520 ( 3476 PWs) bands (ev): -47.7987 -47.7987 -21.0346 -21.0343 -19.8497 -19.8469 -19.6796 -19.6764 -19.6642 -19.6635 -14.0369 -14.0369 -5.5686 -5.5684 -4.5376 -4.5371 -3.8462 -3.8462 -1.6560 -1.6556 0.2596 0.2596 1.3787 1.3787 8.2411 8.2413 9.0509 9.0509 9.7006 9.7006 11.0049 11.0052 k = 0.5636 0.1961-0.7429 ( 3479 PWs) bands (ev): -47.7987 -47.7987 -21.0348 -21.0345 -19.8500 -19.8465 -19.6799 -19.6760 -19.6641 -19.6634 -14.0372 -14.0372 -5.5688 -5.5685 -4.5377 -4.5371 -3.8457 -3.8457 -1.6577 -1.6573 0.2667 0.2668 1.3768 1.3768 8.2262 8.2265 9.0582 9.0582 9.7068 9.7068 11.0031 11.0035 k = 0.5763 0.2005-0.7339 ( 3481 PWs) bands (ev): -47.7987 -47.7987 -21.0351 -21.0347 -19.8502 -19.8461 -19.6802 -19.6755 -19.6641 -19.6632 -14.0376 -14.0375 -5.5691 -5.5687 -4.5379 -4.5371 -3.8451 -3.8451 -1.6597 -1.6592 0.2752 0.2753 1.3745 1.3745 8.2088 8.2092 9.0671 9.0671 9.7132 9.7133 11.0010 11.0015 k = 0.5890 0.2050-0.7248 ( 3475 PWs) bands (ev): -47.7987 -47.7987 -21.0354 -21.0350 -19.8504 -19.8456 -19.6805 -19.6750 -19.6640 -19.6629 -14.0380 -14.0379 -5.5694 -5.5690 -4.5380 -4.5372 -3.8443 -3.8443 -1.6619 -1.6613 0.2851 0.2851 1.3717 1.3717 8.1894 8.1898 9.0775 9.0775 9.7194 9.7195 10.9988 10.9993 k = 0.6018 0.2094-0.7158 ( 3475 PWs) bands (ev): -47.7987 -47.7987 -21.0358 -21.0353 -19.8506 -19.8451 -19.6807 -19.6746 -19.6638 -19.6627 -14.0384 -14.0384 -5.5698 -5.5693 -4.5381 -4.5372 -3.8435 -3.8435 -1.6642 -1.6636 0.2960 0.2961 1.3687 1.3687 8.1682 8.1687 9.0894 9.0894 9.7246 9.7247 10.9964 10.9970 k = 0.6145 0.2138-0.7067 ( 3478 PWs) bands (ev): -47.7987 -47.7987 -21.0361 -21.0356 -19.8508 -19.8447 -19.6810 -19.6742 -19.6637 -19.6625 -14.0390 -14.0389 -5.5702 -5.5697 -4.5382 -4.5373 -3.8425 -3.8425 -1.6665 -1.6659 0.3081 0.3081 1.3653 1.3653 8.1458 8.1463 9.1025 9.1025 9.7281 9.7283 10.9941 10.9949 k = 0.6272 0.2182-0.6977 ( 3481 PWs) bands (ev): -47.7987 -47.7987 -21.0366 -21.0359 -19.8510 -19.8442 -19.6812 -19.6738 -19.6635 -19.6623 -14.0395 -14.0394 -5.5707 -5.5702 -4.5384 -4.5373 -3.8415 -3.8415 -1.6689 -1.6681 0.3211 0.3211 1.3616 1.3616 8.1224 8.1231 9.1170 9.1170 9.7293 9.7296 10.9922 10.9931 k = 0.6399 0.2227-0.6887 ( 3482 PWs) bands (ev): -47.7987 -47.7987 -21.0370 -21.0363 -19.8512 -19.8437 -19.6814 -19.6733 -19.6632 -19.6620 -14.0401 -14.0400 -5.5713 -5.5708 -4.5385 -4.5374 -3.8403 -3.8403 -1.6711 -1.6703 0.3348 0.3349 1.3576 1.3576 8.0986 8.0993 9.1326 9.1326 9.7275 9.7278 10.9908 10.9918 k = 0.6526 0.2271-0.6796 ( 3482 PWs) bands (ev): -47.7987 -47.7987 -21.0375 -21.0368 -19.8513 -19.8432 -19.6816 -19.6729 -19.6630 -19.6618 -14.0408 -14.0407 -5.5720 -5.5715 -4.5385 -4.5374 -3.8391 -3.8390 -1.6731 -1.6723 0.3492 0.3493 1.3534 1.3534 8.0747 8.0754 9.1493 9.1493 9.7220 9.7224 10.9903 10.9915 k = 0.6526 0.2271-0.6796 ( 3482 PWs) bands (ev): -47.7987 -47.7987 -21.0375 -21.0368 -19.8513 -19.8432 -19.6816 -19.6729 -19.6630 -19.6618 -14.0408 -14.0407 -5.5720 -5.5715 -4.5385 -4.5374 -3.8391 -3.8390 -1.6731 -1.6723 0.3492 0.3493 1.3534 1.3534 8.0747 8.0754 9.1493 9.1493 9.7220 9.7224 10.9903 10.9915 k = 0.6494 0.2260-0.6628 ( 3484 PWs) bands (ev): -47.7988 -47.7988 -21.0382 -21.0374 -19.8520 -19.8422 -19.6824 -19.6721 -19.6626 -19.6614 -14.0425 -14.0424 -5.5710 -5.5705 -4.5316 -4.5305 -3.8377 -3.8377 -1.6828 -1.6820 0.3630 0.3630 1.3565 1.3565 8.0784 8.0792 9.1495 9.1495 9.7118 9.7126 10.9900 10.9915 k = 0.6462 0.2248-0.6461 ( 3487 PWs) bands (ev): -47.7988 -47.7988 -21.0391 -21.0381 -19.8526 -19.8412 -19.6831 -19.6714 -19.6622 -19.6609 -14.0446 -14.0444 -5.5704 -5.5699 -4.5232 -4.5223 -3.8361 -3.8361 -1.6931 -1.6923 0.3787 0.3787 1.3599 1.3599 8.0832 8.0840 9.1502 9.1502 9.6914 9.6925 10.9942 10.9961 k = 0.6429 0.2237-0.6293 ( 3479 PWs) bands (ev): -47.7988 -47.7988 -21.0401 -21.0389 -19.8531 -19.8401 -19.6838 -19.6707 -19.6615 -19.6604 -14.0469 -14.0467 -5.5700 -5.5697 -4.5134 -4.5125 -3.8341 -3.8341 -1.7040 -1.7031 0.3963 0.3964 1.3638 1.3638 8.0888 8.0897 9.1515 9.1515 9.6614 9.6628 11.0019 11.0041 k = 0.6397 0.2226-0.6125 ( 3482 PWs) bands (ev): -47.7989 -47.7989 -21.0413 -21.0399 -19.8537 -19.8391 -19.6844 -19.6701 -19.6608 -19.6599 -14.0495 -14.0493 -5.5701 -5.5698 -4.5023 -4.5014 -3.8318 -3.8318 -1.7153 -1.7145 0.4158 0.4159 1.3681 1.3681 8.0952 8.0961 9.1532 9.1532 9.6229 9.6244 11.0116 11.0140 k = 0.6364 0.2214-0.5958 ( 3477 PWs) bands (ev): -47.7989 -47.7989 -21.0425 -21.0411 -19.8541 -19.8380 -19.6849 -19.6696 -19.6599 -19.6593 -14.0523 -14.0522 -5.5705 -5.5702 -4.4897 -4.4889 -3.8292 -3.8292 -1.7272 -1.7263 0.4371 0.4371 1.3727 1.3727 8.1021 8.1031 9.1553 9.1553 9.5768 9.5786 11.0215 11.0242 k = 0.6332 0.2203-0.5790 ( 3483 PWs) bands (ev): -47.7989 -47.7989 -21.0439 -21.0423 -19.8545 -19.8369 -19.6854 -19.6692 -19.6589 -19.6588 -14.0555 -14.0553 -5.5712 -5.5710 -4.4758 -4.4751 -3.8264 -3.8264 -1.7394 -1.7386 0.4600 0.4601 1.3777 1.3777 8.1093 8.1103 9.1579 9.1579 9.5245 9.5264 11.0297 11.0325 k = 0.6299 0.2192-0.5622 ( 3478 PWs) bands (ev): -47.7990 -47.7990 -21.0454 -21.0437 -19.8547 -19.8358 -19.6858 -19.6688 -19.6582 -19.6579 -14.0588 -14.0587 -5.5722 -5.5721 -4.4607 -4.4600 -3.8232 -3.8232 -1.7520 -1.7512 0.4846 0.4847 1.3831 1.3831 8.1164 8.1174 9.1610 9.1610 9.4673 9.4693 11.0340 11.0369 k = 0.6267 0.2180-0.5454 ( 3479 PWs) bands (ev): -47.7990 -47.7990 -21.0470 -21.0452 -19.8550 -19.8348 -19.6861 -19.6684 -19.6577 -19.6568 -14.0625 -14.0622 -5.5736 -5.5735 -4.4442 -4.4437 -3.8198 -3.8198 -1.7649 -1.7640 0.5107 0.5107 1.3887 1.3887 8.1230 8.1241 9.1644 9.1645 9.4063 9.4083 11.0325 11.0355 k = 0.6234 0.2169-0.5287 ( 3480 PWs) bands (ev): -47.7991 -47.7991 -21.0487 -21.0468 -19.8551 -19.8337 -19.6863 -19.6680 -19.6571 -19.6557 -14.0663 -14.0661 -5.5752 -5.5752 -4.4266 -4.4261 -3.8161 -3.8161 -1.7780 -1.7772 0.5382 0.5383 1.3947 1.3947 8.1286 8.1298 9.1683 9.1683 9.3428 9.3449 11.0237 11.0266 k = 0.6202 0.2158-0.5119 ( 3476 PWs) bands (ev): -47.7991 -47.7991 -21.0505 -21.0485 -19.8552 -19.8327 -19.6864 -19.6676 -19.6565 -19.6545 -14.0703 -14.0701 -5.5771 -5.5771 -4.4079 -4.4074 -3.8122 -3.8122 -1.7913 -1.7905 0.5671 0.5672 1.4009 1.4009 8.1326 8.1338 9.1725 9.1726 9.2783 9.2804 11.0066 11.0095 k = 0.6169 0.2147-0.4951 ( 3467 PWs) bands (ev): -47.7992 -47.7992 -21.0524 -21.0503 -19.8551 -19.8316 -19.6864 -19.6672 -19.6558 -19.6534 -14.0746 -14.0743 -5.5793 -5.5792 -4.3880 -4.3876 -3.8080 -3.8080 -1.8048 -1.8040 0.5973 0.5974 1.4075 1.4075 8.1342 8.1354 9.1771 9.1772 9.2142 9.2162 10.9812 10.9839 k = 0.6137 0.2135-0.4784 ( 3470 PWs) bands (ev): -47.7993 -47.7993 -21.0544 -21.0522 -19.8551 -19.8306 -19.6863 -19.6669 -19.6552 -19.6522 -14.0790 -14.0787 -5.5818 -5.5817 -4.3672 -4.3668 -3.8037 -3.8037 -1.8184 -1.8176 0.6286 0.6287 1.4143 1.4143 8.1323 8.1336 9.1513 9.1535 9.1823 9.1824 10.9480 10.9505 k = 0.6104 0.2124-0.4616 ( 3472 PWs) bands (ev): -47.7993 -47.7993 -21.0564 -21.0541 -19.8549 -19.8297 -19.6862 -19.6665 -19.6546 -19.6511 -14.0835 -14.0833 -5.5844 -5.5843 -4.3454 -4.3451 -3.7992 -3.7991 -1.8321 -1.8313 0.6611 0.6612 1.4213 1.4213 8.1259 8.1272 9.0924 9.0944 9.1875 9.1876 10.9080 10.9104 k = 0.6072 0.2113-0.4448 ( 3470 PWs) bands (ev): -47.7994 -47.7994 -21.0585 -21.0562 -19.8547 -19.8287 -19.6859 -19.6660 -19.6540 -19.6500 -14.0883 -14.0880 -5.5873 -5.5872 -4.3227 -4.3224 -3.7944 -3.7944 -1.8458 -1.8450 0.6945 0.6946 1.4286 1.4286 8.1137 8.1150 9.0384 9.0404 9.1931 9.1931 10.8625 10.8647 k = 0.6039 0.2101-0.4281 ( 3474 PWs) bands (ev): -47.7995 -47.7995 -21.0607 -21.0583 -19.8545 -19.8278 -19.6856 -19.6656 -19.6534 -19.6489 -14.0931 -14.0928 -5.5904 -5.5902 -4.2992 -4.2990 -3.7895 -3.7895 -1.8595 -1.8587 0.7289 0.7290 1.4360 1.4360 8.0945 8.0956 8.9912 8.9930 9.1989 9.1990 10.8126 10.8146 k = 0.6007 0.2090-0.4113 ( 3478 PWs) bands (ev): -47.7996 -47.7996 -21.0630 -21.0605 -19.8541 -19.8269 -19.6852 -19.6652 -19.6528 -19.6479 -14.0981 -14.0978 -5.5936 -5.5934 -4.2750 -4.2748 -3.7845 -3.7845 -1.8731 -1.8723 0.7640 0.7641 1.4436 1.4436 8.0671 8.0682 8.9520 8.9536 9.2050 9.2050 10.7594 10.7612 k = 0.5974 0.2079-0.3945 ( 3479 PWs) bands (ev): -47.7996 -47.7996 -21.0652 -21.0628 -19.8537 -19.8261 -19.6848 -19.6647 -19.6523 -19.6469 -14.1031 -14.1028 -5.5970 -5.5967 -4.2501 -4.2499 -3.7794 -3.7793 -1.8867 -1.8859 0.7999 0.8000 1.4514 1.4514 8.0311 8.0320 8.9218 8.9232 9.2113 9.2113 10.7037 10.7054 k = 0.5942 0.2067-0.3778 ( 3477 PWs) bands (ev): -47.7997 -47.7997 -21.0675 -21.0650 -19.8532 -19.8253 -19.6842 -19.6643 -19.6517 -19.6459 -14.1082 -14.1079 -5.6005 -5.6002 -4.2246 -4.2245 -3.7741 -3.7741 -1.9001 -1.8994 0.8363 0.8365 1.4593 1.4593 7.9863 7.9872 8.9008 8.9019 9.2178 9.2178 10.6464 10.6479 k = 0.5909 0.2056-0.3610 ( 3474 PWs) bands (ev): -47.7998 -47.7998 -21.0699 -21.0674 -19.8526 -19.8245 -19.6835 -19.6637 -19.6511 -19.6450 -14.1134 -14.1131 -5.6041 -5.6038 -4.1986 -4.1985 -3.7687 -3.7687 -1.9134 -1.9127 0.8733 0.8735 1.4672 1.4672 7.9336 7.9342 8.8886 8.8895 9.2245 9.2245 10.5880 10.5894 k = 0.5877 0.2045-0.3442 ( 3476 PWs) bands (ev): -47.7999 -47.7999 -21.0722 -21.0697 -19.8520 -19.8238 -19.6827 -19.6632 -19.6506 -19.6442 -14.1186 -14.1183 -5.6078 -5.6075 -4.1723 -4.1722 -3.7633 -3.7633 -1.9266 -1.9259 0.9107 0.9109 1.4753 1.4753 7.8738 7.8744 8.8844 8.8850 9.2313 9.2313 10.5291 10.5303 k = 0.5844 0.2034-0.3274 ( 3485 PWs) bands (ev): -47.8000 -47.8000 -21.0746 -21.0721 -19.8513 -19.8231 -19.6820 -19.6627 -19.6501 -19.6434 -14.1238 -14.1235 -5.6115 -5.6112 -4.1456 -4.1455 -3.7579 -3.7579 -1.9395 -1.9388 0.9483 0.9485 1.4834 1.4834 7.8084 7.8088 8.8869 8.8872 9.2382 9.2382 10.4701 10.4711 k = 0.5812 0.2022-0.3107 ( 3480 PWs) bands (ev): -47.8000 -47.8000 -21.0769 -21.0744 -19.8506 -19.8225 -19.6811 -19.6622 -19.6496 -19.6427 -14.1290 -14.1287 -5.6153 -5.6150 -4.1187 -4.1186 -3.7524 -3.7524 -1.9522 -1.9516 0.9862 0.9864 1.4915 1.4915 7.7386 7.7389 8.8951 8.8953 9.2452 9.2452 10.4112 10.4121 k = 0.5779 0.2011-0.2939 ( 3476 PWs) bands (ev): -47.8001 -47.8001 -21.0793 -21.0768 -19.8497 -19.8219 -19.6801 -19.6616 -19.6491 -19.6420 -14.1342 -14.1339 -5.6191 -5.6188 -4.0916 -4.0916 -3.7469 -3.7469 -1.9647 -1.9641 1.0242 1.0244 1.4995 1.4995 7.6657 7.6659 8.9079 8.9079 9.2522 9.2522 10.3529 10.3536 k = 0.5747 0.2000-0.2771 ( 3474 PWs) bands (ev): -47.8002 -47.8002 -21.0816 -21.0792 -19.8489 -19.8213 -19.6790 -19.6610 -19.6487 -19.6414 -14.1393 -14.1390 -5.6230 -5.6226 -4.0645 -4.0645 -3.7415 -3.7415 -1.9769 -1.9763 1.0620 1.0623 1.5075 1.5075 7.5908 7.5910 8.9241 8.9244 9.2593 9.2593 10.2953 10.2959 k = 0.5715 0.1988-0.2604 ( 3468 PWs) bands (ev): -47.8003 -47.8003 -21.0839 -21.0815 -19.8480 -19.8208 -19.6779 -19.6604 -19.6482 -19.6408 -14.1444 -14.1441 -5.6268 -5.6265 -4.0375 -4.0375 -3.7360 -3.7360 -1.9888 -1.9882 1.0997 1.0999 1.5155 1.5155 7.5147 7.5149 8.9433 8.9437 9.2663 9.2663 10.2387 10.2391 k = 0.5682 0.1977-0.2436 ( 3466 PWs) bands (ev): -47.8003 -47.8003 -21.0862 -21.0838 -19.8470 -19.8204 -19.6768 -19.6598 -19.6478 -19.6404 -14.1494 -14.1491 -5.6306 -5.6303 -4.0106 -4.0106 -3.7307 -3.7307 -2.0004 -1.9999 1.1371 1.1373 1.5234 1.5234 7.4384 7.4385 8.9647 8.9652 9.2733 9.2733 10.1833 10.1835 k = 0.5650 0.1966-0.2268 ( 3464 PWs) bands (ev): -47.8004 -47.8004 -21.0884 -21.0861 -19.8460 -19.8200 -19.6756 -19.6591 -19.6475 -19.6400 -14.1543 -14.1540 -5.6343 -5.6340 -3.9841 -3.9841 -3.7254 -3.7254 -2.0117 -2.0111 1.1741 1.1743 1.5311 1.5311 7.3624 7.3625 8.9877 8.9885 9.2802 9.2802 10.1292 10.1293 k = 0.5617 0.1954-0.2101 ( 3466 PWs) bands (ev): -47.8005 -47.8005 -21.0906 -21.0883 -19.8450 -19.8197 -19.6743 -19.6585 -19.6472 -19.6397 -14.1590 -14.1588 -5.6380 -5.6377 -3.9579 -3.9579 -3.7202 -3.7202 -2.0226 -2.0221 1.2105 1.2108 1.5386 1.5386 7.2873 7.2874 9.0120 9.0128 9.2870 9.2870 10.0766 10.0767 k = 0.5585 0.1943-0.1933 ( 3463 PWs) bands (ev): -47.8006 -47.8006 -21.0927 -21.0905 -19.8440 -19.8195 -19.6730 -19.6579 -19.6469 -19.6394 -14.1637 -14.1634 -5.6416 -5.6413 -3.9322 -3.9322 -3.7152 -3.7152 -2.0331 -2.0326 1.2462 1.2465 1.5460 1.5460 7.2137 7.2138 9.0370 9.0380 9.2937 9.2937 10.0255 10.0257 k = 0.5552 0.1932-0.1765 ( 3465 PWs) bands (ev): -47.8006 -47.8006 -21.0947 -21.0926 -19.8429 -19.8193 -19.6717 -19.6573 -19.6466 -19.6393 -14.1682 -14.1679 -5.6451 -5.6448 -3.9071 -3.9071 -3.7102 -3.7102 -2.0433 -2.0428 1.2811 1.2814 1.5532 1.5532 7.1419 7.1420 9.0625 9.0637 9.3002 9.3002 9.9762 9.9766 k = 0.5520 0.1921-0.1597 ( 3471 PWs) bands (ev): -47.8007 -47.8007 -21.0967 -21.0947 -19.8419 -19.8192 -19.6704 -19.6567 -19.6465 -19.6392 -14.1725 -14.1723 -5.6485 -5.6482 -3.8828 -3.8827 -3.7055 -3.7055 -2.0530 -2.0525 1.3150 1.3153 1.5601 1.5601 7.0723 7.0724 9.0882 9.0895 9.3065 9.3066 9.9288 9.9293 k = 0.5487 0.1909-0.1430 ( 3473 PWs) bands (ev): -47.8008 -47.8008 -21.0986 -21.0967 -19.8408 -19.8191 -19.6690 -19.6561 -19.6463 -19.6393 -14.1767 -14.1765 -5.6517 -5.6515 -3.8592 -3.8591 -3.7009 -3.7009 -2.0623 -2.0618 1.3479 1.3482 1.5667 1.5667 7.0053 7.0054 9.1138 9.1152 9.3126 9.3127 9.8834 9.8841 k = 0.5455 0.1898-0.1262 ( 3469 PWs) bands (ev): -47.8008 -47.8008 -21.1003 -21.0985 -19.8396 -19.8191 -19.6676 -19.6554 -19.6461 -19.6393 -14.1807 -14.1804 -5.6549 -5.6546 -3.8365 -3.8365 -3.6965 -3.6965 -2.0711 -2.0707 1.3795 1.3797 1.5731 1.5731 6.9411 6.9412 9.1390 9.1406 9.3185 9.3185 9.8402 9.8411 k = 0.5422 0.1887-0.1094 ( 3478 PWs) bands (ev): -47.8009 -47.8009 -21.1021 -21.1004 -19.8386 -19.8192 -19.6662 -19.6549 -19.6461 -19.6395 -14.1844 -14.1842 -5.6578 -5.6576 -3.8149 -3.8148 -3.6923 -3.6923 -2.0794 -2.0791 1.4096 1.4099 1.5791 1.5792 6.8802 6.8803 9.1637 9.1654 9.3240 9.3241 9.7992 9.8002 k = 0.5390 0.1875-0.0927 ( 3478 PWs) bands (ev): -47.8009 -47.8009 -21.1036 -21.1021 -19.8374 -19.8193 -19.6648 -19.6543 -19.6460 -19.6398 -14.1879 -14.1877 -5.6606 -5.6604 -3.7944 -3.7943 -3.6884 -3.6883 -2.0872 -2.0869 1.4383 1.4386 1.5849 1.5849 6.8226 6.8227 9.1876 9.1894 9.3293 9.3294 9.7605 9.7617 k = 0.5357 0.1864-0.0759 ( 3478 PWs) bands (ev): -47.8010 -47.8010 -21.1051 -21.1036 -19.8363 -19.8195 -19.6634 -19.6537 -19.6460 -19.6401 -14.1912 -14.1910 -5.6633 -5.6631 -3.7751 -3.7751 -3.6846 -3.6846 -2.0945 -2.0942 1.4653 1.4656 1.5902 1.5903 6.7688 6.7689 9.2106 9.2126 9.3343 9.3344 9.7243 9.7256 k = 0.5325 0.1853-0.0591 ( 3478 PWs) bands (ev): -47.8010 -47.8010 -21.1065 -21.1051 -19.8352 -19.8197 -19.6619 -19.6531 -19.6460 -19.6405 -14.1943 -14.1941 -5.6657 -5.6655 -3.7572 -3.7572 -3.6811 -3.6811 -2.1013 -2.1010 1.4904 1.4907 1.5952 1.5953 6.7188 6.7189 9.2325 9.2346 9.3389 9.3390 9.6906 9.6920 k = 0.5292 0.1841-0.0424 ( 3480 PWs) bands (ev): -47.8011 -47.8011 -21.1077 -21.1065 -19.8341 -19.8200 -19.6605 -19.6525 -19.6460 -19.6410 -14.1971 -14.1969 -5.6679 -5.6678 -3.7407 -3.7407 -3.6778 -3.6778 -2.1075 -2.1073 1.5136 1.5139 1.5999 1.5999 6.6729 6.6730 9.2532 9.2554 9.3431 9.3433 9.6594 9.6610 k = 0.5260 0.1830-0.0256 ( 3476 PWs) bands (ev): -47.8011 -47.8011 -21.1088 -21.1077 -19.8330 -19.8204 -19.6591 -19.6519 -19.6461 -19.6416 -14.1996 -14.1994 -5.6700 -5.6698 -3.7258 -3.7258 -3.6747 -3.6747 -2.1131 -2.1129 1.5347 1.5350 1.6042 1.6042 6.6314 6.6314 9.2726 9.2749 9.3470 9.3473 9.6309 9.6326 k = 0.5227 0.1819-0.0088 ( 3475 PWs) bands (ev): -47.8012 -47.8012 -21.1098 -21.1089 -19.8319 -19.8208 -19.6577 -19.6514 -19.6462 -19.6422 -14.2018 -14.2017 -5.6718 -5.6716 -3.7126 -3.7126 -3.6718 -3.6718 -2.1181 -2.1179 1.5536 1.5538 1.6080 1.6081 6.5943 6.5943 9.2904 9.2928 9.3506 9.3508 9.6050 9.6068 k = 0.5195 0.1808 0.0079 ( 3481 PWs) bands (ev): -47.8012 -47.8012 -21.1107 -21.1098 -19.8309 -19.8213 -19.6563 -19.6509 -19.6464 -19.6430 -14.2038 -14.2037 -5.6733 -5.6732 -3.7012 -3.7012 -3.6691 -3.6691 -2.1225 -2.1223 1.5700 1.5702 1.6116 1.6116 6.5618 6.5618 9.3065 9.3090 9.3538 9.3541 9.5819 9.5838 k = 0.5162 0.1796 0.0247 ( 3487 PWs) bands (ev): -47.8012 -47.8012 -21.1114 -21.1107 -19.8299 -19.8219 -19.6550 -19.6504 -19.6466 -19.6438 -14.2055 -14.2054 -5.6747 -5.6746 -3.6918 -3.6918 -3.6665 -3.6665 -2.1262 -2.1261 1.5838 1.5840 1.6149 1.6149 6.5341 6.5341 9.3208 9.3233 9.3566 9.3570 9.5618 9.5636 k = 0.5130 0.1785 0.0415 ( 3489 PWs) bands (ev): -47.8013 -47.8013 -21.1120 -21.1114 -19.8289 -19.8225 -19.6537 -19.6499 -19.6469 -19.6446 -14.2068 -14.2068 -5.6758 -5.6757 -3.6844 -3.6844 -3.6639 -3.6639 -2.1293 -2.1292 1.5948 1.5949 1.6180 1.6180 6.5112 6.5113 9.3331 9.3354 9.3592 9.3597 9.5446 9.5463 k = 0.5097 0.1774 0.0583 ( 3491 PWs) bands (ev): -47.8013 -47.8013 -21.1124 -21.1120 -19.8280 -19.8231 -19.6524 -19.6495 -19.6471 -19.6455 -14.2079 -14.2078 -5.6766 -5.6766 -3.6792 -3.6792 -3.6613 -3.6613 -2.1317 -2.1316 1.6028 1.6029 1.6210 1.6211 6.4933 6.4934 9.3428 9.3448 9.3619 9.3623 9.5307 9.5322 k = 0.5065 0.1762 0.0750 ( 3499 PWs) bands (ev): -47.8013 -47.8013 -21.1127 -21.1124 -19.8271 -19.8238 -19.6512 -19.6491 -19.6474 -19.6465 -14.2087 -14.2086 -5.6773 -5.6772 -3.6758 -3.6758 -3.6591 -3.6591 -2.1334 -2.1333 1.6079 1.6080 1.6239 1.6239 6.4805 6.4805 9.3496 9.3510 9.3647 9.3649 9.5204 9.5215 k = 0.5032 0.1751 0.0918 ( 3502 PWs) bands (ev): -47.8013 -47.8013 -21.1128 -21.1127 -19.8262 -19.8246 -19.6501 -19.6488 -19.6477 -19.6475 -14.2091 -14.2091 -5.6776 -5.6776 -3.6740 -3.6740 -3.6575 -3.6575 -2.1344 -2.1344 1.6106 1.6107 1.6260 1.6260 6.4728 6.4728 9.3534 9.3540 9.3671 9.3671 9.5142 9.5148 k = 0.5000 0.1740 0.1086 ( 3498 PWs) bands (ev): -47.8013 -47.8013 -21.1128 -21.1128 -19.8254 -19.8254 -19.6491 -19.6491 -19.6479 -19.6479 -14.2093 -14.2093 -5.6777 -5.6777 -3.6734 -3.6734 -3.6570 -3.6570 -2.1347 -2.1347 1.6115 1.6115 1.6268 1.6268 6.4702 6.4702 9.3547 9.3547 9.3681 9.3681 9.5122 9.5122 k = 0.5000-0.6315-0.3941 ( 3504 PWs) bands (ev): -47.7987 -47.7987 -21.0411 -21.0411 -19.8451 -19.8451 -19.6750 -19.6750 -19.6603 -19.6603 -14.0377 -14.0377 -5.6102 -5.6102 -4.6026 -4.6026 -3.8222 -3.8222 -1.5667 -1.5667 0.4854 0.4854 1.2352 1.2352 7.7139 7.7139 9.2710 9.2710 9.5205 9.5205 11.0071 11.0071 k = 0.5139-0.6236-0.3891 ( 3504 PWs) bands (ev): -47.7987 -47.7987 -21.0411 -21.0410 -19.8453 -19.8449 -19.6752 -19.6748 -19.6603 -19.6603 -14.0377 -14.0377 -5.6101 -5.6100 -4.6024 -4.6023 -3.8223 -3.8223 -1.5672 -1.5671 0.4851 0.4851 1.2355 1.2355 7.7146 7.7147 9.2728 9.2728 9.5193 9.5193 11.0072 11.0072 k = 0.5278-0.6157-0.3842 ( 3496 PWs) bands (ev): -47.7987 -47.7987 -21.0410 -21.0410 -19.8455 -19.8447 -19.6753 -19.6746 -19.6603 -19.6603 -14.0377 -14.0377 -5.6098 -5.6096 -4.6019 -4.6016 -3.8224 -3.8224 -1.5684 -1.5683 0.4840 0.4841 1.2366 1.2366 7.7167 7.7169 9.2784 9.2784 9.5157 9.5157 11.0076 11.0076 k = 0.5416-0.6078-0.3793 ( 3492 PWs) bands (ev): -47.7987 -47.7987 -21.0410 -21.0409 -19.8457 -19.8445 -19.6755 -19.6744 -19.6603 -19.6603 -14.0378 -14.0377 -5.6091 -5.6089 -4.6009 -4.6006 -3.8227 -3.8227 -1.5705 -1.5703 0.4823 0.4823 1.2384 1.2384 7.7203 7.7206 9.2877 9.2877 9.5098 9.5098 11.0081 11.0082 k = 0.5555-0.5999-0.3743 ( 3496 PWs) bands (ev): -47.7987 -47.7987 -21.0409 -21.0408 -19.8459 -19.8444 -19.6758 -19.6743 -19.6604 -19.6603 -14.0378 -14.0378 -5.6083 -5.6080 -4.5996 -4.5991 -3.8231 -3.8231 -1.5734 -1.5731 0.4798 0.4799 1.2408 1.2408 7.7255 7.7257 9.3004 9.3004 9.5016 9.5016 11.0089 11.0090 k = 0.5694-0.5920-0.3694 ( 3494 PWs) bands (ev): -47.7987 -47.7987 -21.0408 -21.0406 -19.8462 -19.8443 -19.6760 -19.6742 -19.6604 -19.6604 -14.0379 -14.0379 -5.6072 -5.6069 -4.5979 -4.5973 -3.8236 -3.8236 -1.5770 -1.5766 0.4767 0.4767 1.2439 1.2439 7.7321 7.7324 9.3164 9.3164 9.4913 9.4913 11.0098 11.0099 k = 0.5833-0.5841-0.3645 ( 3486 PWs) bands (ev): -47.7987 -47.7987 -21.0407 -21.0405 -19.8464 -19.8441 -19.6762 -19.6740 -19.6605 -19.6604 -14.0380 -14.0379 -5.6059 -5.6055 -4.5959 -4.5951 -3.8242 -3.8242 -1.5812 -1.5808 0.4729 0.4729 1.2477 1.2477 7.7403 7.7407 9.3355 9.3356 9.4789 9.4789 11.0108 11.0109 k = 0.5971-0.5762-0.3595 ( 3488 PWs) bands (ev): -47.7987 -47.7987 -21.0405 -21.0403 -19.8467 -19.8440 -19.6765 -19.6740 -19.6606 -19.6605 -14.0381 -14.0380 -5.6044 -5.6039 -4.5935 -4.5926 -3.8248 -3.8248 -1.5860 -1.5856 0.4684 0.4685 1.2520 1.2520 7.7502 7.7506 9.3574 9.3574 9.4645 9.4645 11.0118 11.0120 k = 0.6110-0.5683-0.3546 ( 3490 PWs) bands (ev): -47.7987 -47.7987 -21.0404 -21.0401 -19.8470 -19.8440 -19.6768 -19.6739 -19.6607 -19.6606 -14.0382 -14.0382 -5.6027 -5.6022 -4.5908 -4.5899 -3.8256 -3.8256 -1.5914 -1.5909 0.4633 0.4634 1.2569 1.2569 7.7617 7.7622 9.3818 9.3818 9.4484 9.4484 11.0128 11.0131 k = 0.6249-0.5604-0.3497 ( 3494 PWs) bands (ev): -47.7987 -47.7987 -21.0402 -21.0399 -19.8473 -19.8439 -19.6771 -19.6738 -19.6609 -19.6607 -14.0383 -14.0383 -5.6008 -5.6002 -4.5878 -4.5868 -3.8265 -3.8265 -1.5973 -1.5967 0.4575 0.4576 1.2624 1.2624 7.7748 7.7754 9.4081 9.4082 9.4308 9.4308 11.0137 11.0140 k = 0.6388-0.5524-0.3447 ( 3494 PWs) bands (ev): -47.7987 -47.7987 -21.0400 -21.0397 -19.8476 -19.8438 -19.6774 -19.6738 -19.6610 -19.6608 -14.0385 -14.0384 -5.5988 -5.5981 -4.5846 -4.5835 -3.8274 -3.8274 -1.6035 -1.6028 0.4512 0.4513 1.2683 1.2683 7.7897 7.7903 9.4114 9.4114 9.4365 9.4365 11.0144 11.0147 k = 0.6526-0.5445-0.3398 ( 3495 PWs) bands (ev): -47.7987 -47.7987 -21.0398 -21.0394 -19.8479 -19.8438 -19.6778 -19.6737 -19.6612 -19.6609 -14.0386 -14.0386 -5.5966 -5.5959 -4.5812 -4.5800 -3.8283 -3.8283 -1.6099 -1.6093 0.4443 0.4445 1.2746 1.2746 7.8062 7.8068 9.3911 9.3911 9.4658 9.4658 11.0147 11.0151 k = 0.6665-0.5366-0.3349 ( 3492 PWs) bands (ev): -47.7987 -47.7987 -21.0396 -21.0392 -19.8482 -19.8437 -19.6781 -19.6736 -19.6613 -19.6610 -14.0388 -14.0387 -5.5943 -5.5936 -4.5776 -4.5763 -3.8293 -3.8293 -1.6166 -1.6159 0.4369 0.4371 1.2813 1.2813 7.8244 7.8251 9.3698 9.3698 9.4960 9.4960 11.0147 11.0152 k = 0.6804-0.5287-0.3299 ( 3494 PWs) bands (ev): -47.7987 -47.7987 -21.0394 -21.0389 -19.8486 -19.8437 -19.6785 -19.6736 -19.6615 -19.6611 -14.0390 -14.0389 -5.5919 -5.5912 -4.5738 -4.5725 -3.8304 -3.8304 -1.6233 -1.6226 0.4291 0.4292 1.2883 1.2883 7.8442 7.8449 9.3476 9.3476 9.5265 9.5265 11.0141 11.0147 k = 0.6943-0.5208-0.3250 ( 3493 PWs) bands (ev): -47.7987 -47.7987 -21.0391 -21.0387 -19.8489 -19.8436 -19.6788 -19.6735 -19.6617 -19.6612 -14.0392 -14.0391 -5.5895 -5.5888 -4.5699 -4.5686 -3.8314 -3.8314 -1.6300 -1.6292 0.4209 0.4210 1.2955 1.2955 7.8656 7.8663 9.3249 9.3249 9.5567 9.5568 11.0130 11.0136 k = 0.7082-0.5129-0.3201 ( 3491 PWs) bands (ev): -47.7987 -47.7987 -21.0389 -21.0384 -19.8492 -19.8436 -19.6791 -19.6734 -19.6618 -19.6613 -14.0393 -14.0393 -5.5871 -5.5863 -4.5660 -4.5646 -3.8325 -3.8325 -1.6366 -1.6358 0.4123 0.4124 1.3028 1.3028 7.8884 7.8891 9.3019 9.3019 9.5862 9.5863 11.0113 11.0120 k = 0.7220-0.5050-0.3151 ( 3487 PWs) bands (ev): -47.7987 -47.7987 -21.0387 -21.0381 -19.8495 -19.8435 -19.6795 -19.6733 -19.6620 -19.6614 -14.0395 -14.0395 -5.5846 -5.5839 -4.5620 -4.5606 -3.8335 -3.8335 -1.6430 -1.6422 0.4034 0.4035 1.3103 1.3103 7.9125 7.9132 9.2787 9.2787 9.6143 9.6144 11.0089 11.0097 k = 0.7359-0.4971-0.3102 ( 3479 PWs) bands (ev): -47.7987 -47.7987 -21.0384 -21.0379 -19.8498 -19.8434 -19.6798 -19.6732 -19.6622 -19.6614 -14.0397 -14.0397 -5.5822 -5.5815 -4.5579 -4.5566 -3.8346 -3.8345 -1.6491 -1.6483 0.3944 0.3945 1.3178 1.3178 7.9378 7.9385 9.2556 9.2556 9.6405 9.6406 11.0060 11.0068 k = 0.7498-0.4892-0.3053 ( 3480 PWs) bands (ev): -47.7987 -47.7987 -21.0382 -21.0376 -19.8501 -19.8434 -19.6802 -19.6732 -19.6623 -19.6615 -14.0399 -14.0399 -5.5799 -5.5791 -4.5539 -4.5526 -3.8356 -3.8355 -1.6549 -1.6540 0.3852 0.3853 1.3253 1.3253 7.9641 7.9648 9.2329 9.2329 9.6641 9.6644 11.0026 11.0036 k = 0.7637-0.4813-0.3003 ( 3478 PWs) bands (ev): -47.7987 -47.7987 -21.0380 -21.0374 -19.8504 -19.8434 -19.6805 -19.6731 -19.6625 -19.6616 -14.0401 -14.0401 -5.5777 -5.5770 -4.5500 -4.5487 -3.8365 -3.8365 -1.6602 -1.6594 0.3760 0.3761 1.3327 1.3327 7.9912 7.9919 9.2107 9.2107 9.6847 9.6849 10.9991 11.0001 k = 0.7775-0.4734-0.2954 ( 3480 PWs) bands (ev): -47.7987 -47.7987 -21.0378 -21.0372 -19.8507 -19.8433 -19.6809 -19.6731 -19.6627 -19.6616 -14.0403 -14.0403 -5.5756 -5.5749 -4.5461 -4.5448 -3.8374 -3.8374 -1.6651 -1.6642 0.3669 0.3670 1.3398 1.3398 8.0188 8.0195 9.1892 9.1892 9.7015 9.7018 10.9956 10.9967 k = 0.7914-0.4655-0.2905 ( 3488 PWs) bands (ev): -47.7987 -47.7987 -21.0377 -21.0370 -19.8510 -19.8433 -19.6813 -19.6730 -19.6629 -19.6617 -14.0406 -14.0405 -5.5737 -5.5731 -4.5423 -4.5410 -3.8383 -3.8383 -1.6694 -1.6686 0.3579 0.3580 1.3468 1.3468 8.0467 8.0475 9.1687 9.1687 9.7141 9.7145 10.9925 10.9936 k = 0.8053-0.4576-0.2855 ( 3482 PWs) bands (ev): -47.7987 -47.7987 -21.0375 -21.0368 -19.8513 -19.8432 -19.6816 -19.6729 -19.6630 -19.6618 -14.0408 -14.0407 -5.5720 -5.5715 -4.5385 -4.5374 -3.8391 -3.8390 -1.6731 -1.6723 0.3492 0.3493 1.3534 1.3534 8.0747 8.0754 9.1493 9.1493 9.7220 9.7224 10.9903 10.9915 Writing output data file NaCNO.save init_run : 0.64s CPU 0.42s WALL ( 1 calls) electrons : 225.33s CPU 125.34s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.16s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 225.33s CPU 125.33s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.02s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.27s WALL ( 352 calls) cegterg : 201.91s CPU 111.56s WALL ( 353 calls) Called by sum_band: Called by *egterg: h_psi : 160.97s CPU 86.85s WALL ( 5698 calls) s_psi : 1.78s CPU 0.94s WALL ( 5698 calls) g_psi : 0.16s CPU 0.11s WALL ( 4993 calls) cdiaghg : 47.13s CPU 27.59s WALL ( 5345 calls) cegterg:over : 4.76s CPU 2.73s WALL ( 4993 calls) cegterg:upda : 3.66s CPU 2.05s WALL ( 4993 calls) cegterg:last : 2.30s CPU 1.36s WALL ( 1057 calls) cdiaghg:chol : 2.52s CPU 1.46s WALL ( 5345 calls) cdiaghg:inve : 1.05s CPU 0.60s WALL ( 5345 calls) cdiaghg:para : 2.62s CPU 1.53s WALL ( 10690 calls) Called by h_psi: h_psi:vloc : 155.96s CPU 84.05s WALL ( 5698 calls) h_psi:vnl : 4.82s CPU 2.70s WALL ( 5698 calls) add_vuspsi : 2.07s CPU 1.21s WALL ( 5698 calls) General routines calbec : 2.71s CPU 1.47s WALL ( 5698 calls) fft : 0.04s CPU 0.02s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 148.04s CPU 79.64s WALL ( 421596 calls) interpolate : 0.02s CPU 0.02s WALL ( 4 calls) davcio : 0.37s CPU 0.49s WALL ( 704 calls) Parallel routines fft_scatter : 56.59s CPU 30.52s WALL ( 421619 calls) PWSCF : 3m57.33s CPU 2m45.74s WALL This run was terminated on: 15:50:25 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=