Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:27:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./BaxAlGex2.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 47 14 1002 687 113 Max 61 48 15 1005 707 115 Sum 2181 1717 505 36113 25133 4111 bravais-lattice index = 14 lattice parameter (alat) = 13.8871 a.u. unit-cell volume = 795.0232 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.887055 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.837842 celldm(5)= -0.837842 celldm(6)= 0.675684 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.675684 0.737191 0.000000 ) a(3) = ( -0.837842 -0.368596 0.402688 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.916565 1.241655 ) b(2) = ( 0.000000 1.356500 1.241655 ) b(3) = ( 0.000000 0.000000 2.483309 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Ba 10.00 137.32700 Ba( 1.00) Al 3.00 26.98150 Al( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 329 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 2) = ( 0.0000000 0.0000000 0.0229936), wk = 0.0030395 k( 3) = ( 0.0000000 0.0000000 0.0459872), wk = 0.0030395 k( 4) = ( 0.0000000 0.0000000 0.0689808), wk = 0.0030395 k( 5) = ( 0.0000000 0.0000000 0.0919744), wk = 0.0030395 k( 6) = ( 0.0000000 0.0000000 0.1149680), wk = 0.0030395 k( 7) = ( 0.0000000 0.0000000 0.1379616), wk = 0.0030395 k( 8) = ( 0.0000000 0.0000000 0.1609552), wk = 0.0030395 k( 9) = ( 0.0000000 0.0000000 0.1839488), wk = 0.0030395 k( 10) = ( 0.0000000 0.0000000 0.2069424), wk = 0.0030395 k( 11) = ( 0.0000000 0.0000000 0.2299361), wk = 0.0030395 k( 12) = ( 0.0000000 0.0000000 0.2529297), wk = 0.0030395 k( 13) = ( 0.0000000 0.0000000 0.2759233), wk = 0.0030395 k( 14) = ( 0.0000000 0.0000000 0.2989169), wk = 0.0030395 k( 15) = ( 0.0000000 0.0000000 0.3219105), wk = 0.0030395 k( 16) = ( 0.0000000 0.0000000 0.3449041), wk = 0.0030395 k( 17) = ( 0.0000000 0.0000000 0.3678977), wk = 0.0030395 k( 18) = ( 0.0000000 0.0000000 0.3908913), wk = 0.0030395 k( 19) = ( 0.0000000 0.0000000 0.4138849), wk = 0.0030395 k( 20) = ( 0.0000000 0.0000000 0.4368785), wk = 0.0030395 k( 21) = ( 0.0000000 0.0000000 0.4598721), wk = 0.0030395 k( 22) = ( 0.0000000 0.0000000 0.4828657), wk = 0.0030395 k( 23) = ( 0.0000000 0.0000000 0.5058593), wk = 0.0030395 k( 24) = ( 0.0000000 0.0000000 0.5288529), wk = 0.0030395 k( 25) = ( 0.0000000 0.0000000 0.5518465), wk = 0.0030395 k( 26) = ( 0.0000000 0.0000000 0.5748401), wk = 0.0030395 k( 27) = ( 0.0000000 0.0000000 0.5978338), wk = 0.0030395 k( 28) = ( 0.0000000 0.0000000 0.6208274), wk = 0.0030395 k( 29) = ( 0.0000000 0.0000000 0.6438210), wk = 0.0030395 k( 30) = ( 0.0000000 0.0000000 0.6668146), wk = 0.0030395 k( 31) = ( 0.0000000 0.0000000 0.6898082), wk = 0.0030395 k( 32) = ( 0.0000000 0.0000000 0.7128018), wk = 0.0030395 k( 33) = ( 0.0000000 0.0000000 0.7357954), wk = 0.0030395 k( 34) = ( 0.0000000 0.0000000 0.7587890), wk = 0.0030395 k( 35) = ( 0.0000000 0.0000000 0.7817826), wk = 0.0030395 k( 36) = ( 0.0000000 0.0000000 0.8047762), wk = 0.0030395 k( 37) = ( 0.0000000 0.0000000 0.8277698), wk = 0.0030395 k( 38) = ( 0.0000000 0.0000000 0.8507634), wk = 0.0030395 k( 39) = ( 0.0000000 0.0000000 0.8737570), wk = 0.0030395 k( 40) = ( 0.0000000 0.0000000 0.8967506), wk = 0.0030395 k( 41) = ( 0.0000000 0.0000000 0.9197442), wk = 0.0030395 k( 42) = ( 0.0000000 0.0000000 0.9427378), wk = 0.0030395 k( 43) = ( 0.0000000 0.0000000 0.9657315), wk = 0.0030395 k( 44) = ( 0.0000000 0.0000000 0.9887251), wk = 0.0030395 k( 45) = ( 0.0000000 0.0000000 1.0117187), wk = 0.0030395 k( 46) = ( 0.0000000 0.0000000 1.0347123), wk = 0.0030395 k( 47) = ( 0.0000000 0.0000000 1.0577059), wk = 0.0030395 k( 48) = ( 0.0000000 0.0000000 1.0806995), wk = 0.0030395 k( 49) = ( 0.0000000 0.0000000 1.1036931), wk = 0.0030395 k( 50) = ( 0.0000000 0.0000000 1.1266867), wk = 0.0030395 k( 51) = ( 0.0000000 0.0000000 1.1496803), wk = 0.0030395 k( 52) = ( 0.0000000 0.0000000 1.1726739), wk = 0.0030395 k( 53) = ( 0.0000000 0.0000000 1.1956675), wk = 0.0030395 k( 54) = ( 0.0000000 0.0000000 1.2186611), wk = 0.0030395 k( 55) = ( 0.0000000 0.0000000 1.2416547), wk = 0.0030395 k( 56) = ( 0.0000000 0.0000000 1.2416547), wk = 0.0030395 k( 57) = ( -0.0080643 0.0183306 1.2416547), wk = 0.0030395 k( 58) = ( -0.0161285 0.0366612 1.2416547), wk = 0.0030395 k( 59) = ( -0.0241928 0.0549918 1.2416547), wk = 0.0030395 k( 60) = ( -0.0322571 0.0733224 1.2416547), wk = 0.0030395 k( 61) = ( -0.0403213 0.0916530 1.2416547), wk = 0.0030395 k( 62) = ( -0.0483856 0.1099837 1.2416547), wk = 0.0030395 k( 63) = ( -0.0483856 0.1099837 1.2416547), wk = 0.0030395 k( 64) = ( -0.0550270 0.1250799 1.2251621), wk = 0.0030395 k( 65) = ( -0.0616684 0.1401763 1.2086695), wk = 0.0030395 k( 66) = ( -0.0683098 0.1552726 1.1921769), wk = 0.0030395 k( 67) = ( -0.0749512 0.1703689 1.1756842), wk = 0.0030395 k( 68) = ( -0.0815925 0.1854652 1.1591916), wk = 0.0030395 k( 69) = ( -0.0882339 0.2005615 1.1426990), wk = 0.0030395 k( 70) = ( -0.0948753 0.2156578 1.1262064), wk = 0.0030395 k( 71) = ( -0.1015167 0.2307541 1.1097137), wk = 0.0030395 k( 72) = ( -0.1081581 0.2458504 1.0932211), wk = 0.0030395 k( 73) = ( -0.1147995 0.2609467 1.0767285), wk = 0.0030395 k( 74) = ( -0.1214409 0.2760430 1.0602359), wk = 0.0030395 k( 75) = ( -0.1280823 0.2911393 1.0437433), wk = 0.0030395 k( 76) = ( -0.1347237 0.3062357 1.0272506), wk = 0.0030395 k( 77) = ( -0.1413650 0.3213320 1.0107580), wk = 0.0030395 k( 78) = ( -0.1480064 0.3364283 0.9942654), wk = 0.0030395 k( 79) = ( -0.1546478 0.3515246 0.9777728), wk = 0.0030395 k( 80) = ( -0.1612892 0.3666209 0.9612801), wk = 0.0030395 k( 81) = ( -0.1679306 0.3817172 0.9447875), wk = 0.0030395 k( 82) = ( -0.1745720 0.3968135 0.9282949), wk = 0.0030395 k( 83) = ( -0.1812134 0.4119098 0.9118023), wk = 0.0030395 k( 84) = ( -0.1878548 0.4270061 0.8953097), wk = 0.0030395 k( 85) = ( -0.1944962 0.4421024 0.8788170), wk = 0.0030395 k( 86) = ( -0.2011375 0.4571987 0.8623244), wk = 0.0030395 k( 87) = ( -0.2077789 0.4722951 0.8458318), wk = 0.0030395 k( 88) = ( -0.2144203 0.4873914 0.8293392), wk = 0.0030395 k( 89) = ( -0.2210617 0.5024877 0.8128466), wk = 0.0030395 k( 90) = ( -0.2277031 0.5175840 0.7963539), wk = 0.0030395 k( 91) = ( -0.2343445 0.5326803 0.7798613), wk = 0.0030395 k( 92) = ( -0.2409859 0.5477766 0.7633687), wk = 0.0030395 k( 93) = ( -0.2476272 0.5628729 0.7468761), wk = 0.0030395 k( 94) = ( -0.2542686 0.5779692 0.7303835), wk = 0.0030395 k( 95) = ( -0.2609100 0.5930655 0.7138908), wk = 0.0030395 k( 96) = ( -0.2675514 0.6081618 0.6973982), wk = 0.0030395 k( 97) = ( -0.2741928 0.6232581 0.6809056), wk = 0.0030395 k( 98) = ( -0.2741928 0.6232581 0.6809056), wk = 0.0030395 k( 99) = ( -0.2676644 0.6084187 0.6646935), wk = 0.0030395 k( 100) = ( -0.2611360 0.5935792 0.6484815), wk = 0.0030395 k( 101) = ( -0.2546076 0.5787397 0.6322695), wk = 0.0030395 k( 102) = ( -0.2480792 0.5639002 0.6160574), wk = 0.0030395 k( 103) = ( -0.2415508 0.5490607 0.5998454), wk = 0.0030395 k( 104) = ( -0.2350224 0.5342213 0.5836333), wk = 0.0030395 k( 105) = ( -0.2284940 0.5193818 0.5674213), wk = 0.0030395 k( 106) = ( -0.2219656 0.5045423 0.5512093), wk = 0.0030395 k( 107) = ( -0.2154372 0.4897028 0.5349972), wk = 0.0030395 k( 108) = ( -0.2089088 0.4748633 0.5187852), wk = 0.0030395 k( 109) = ( -0.2023804 0.4600239 0.5025732), wk = 0.0030395 k( 110) = ( -0.1958520 0.4451844 0.4863611), wk = 0.0030395 k( 111) = ( -0.1893236 0.4303449 0.4701491), wk = 0.0030395 k( 112) = ( -0.1827952 0.4155054 0.4539370), wk = 0.0030395 k( 113) = ( -0.1762668 0.4006659 0.4377250), wk = 0.0030395 k( 114) = ( -0.1697384 0.3858265 0.4215130), wk = 0.0030395 k( 115) = ( -0.1632100 0.3709870 0.4053009), wk = 0.0030395 k( 116) = ( -0.1566816 0.3561475 0.3890889), wk = 0.0030395 k( 117) = ( -0.1501532 0.3413080 0.3728769), wk = 0.0030395 k( 118) = ( -0.1436248 0.3264685 0.3566648), wk = 0.0030395 k( 119) = ( -0.1370964 0.3116291 0.3404528), wk = 0.0030395 k( 120) = ( -0.1305680 0.2967896 0.3242407), wk = 0.0030395 k( 121) = ( -0.1240396 0.2819501 0.3080287), wk = 0.0030395 k( 122) = ( -0.1175112 0.2671106 0.2918167), wk = 0.0030395 k( 123) = ( -0.1109828 0.2522712 0.2756046), wk = 0.0030395 k( 124) = ( -0.1044544 0.2374317 0.2593926), wk = 0.0030395 k( 125) = ( -0.0979260 0.2225922 0.2431806), wk = 0.0030395 k( 126) = ( -0.0913976 0.2077527 0.2269685), wk = 0.0030395 k( 127) = ( -0.0848692 0.1929132 0.2107565), wk = 0.0030395 k( 128) = ( -0.0783408 0.1780738 0.1945444), wk = 0.0030395 k( 129) = ( -0.0718124 0.1632343 0.1783324), wk = 0.0030395 k( 130) = ( -0.0652840 0.1483948 0.1621204), wk = 0.0030395 k( 131) = ( -0.0587556 0.1335553 0.1459083), wk = 0.0030395 k( 132) = ( -0.0522272 0.1187158 0.1296963), wk = 0.0030395 k( 133) = ( -0.0456988 0.1038764 0.1134843), wk = 0.0030395 k( 134) = ( -0.0391704 0.0890369 0.0972722), wk = 0.0030395 k( 135) = ( -0.0326420 0.0741974 0.0810602), wk = 0.0030395 k( 136) = ( -0.0261136 0.0593579 0.0648481), wk = 0.0030395 k( 137) = ( -0.0195852 0.0445184 0.0486361), wk = 0.0030395 k( 138) = ( -0.0130568 0.0296790 0.0324241), wk = 0.0030395 k( 139) = ( -0.0065284 0.0148395 0.0162120), wk = 0.0030395 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 142) = ( 0.0208333 0.0091653 0.0000000), wk = 0.0030395 k( 143) = ( 0.0416667 0.0183306 0.0000000), wk = 0.0030395 k( 144) = ( 0.0625000 0.0274959 0.0000000), wk = 0.0030395 k( 145) = ( 0.0833333 0.0366612 0.0000000), wk = 0.0030395 k( 146) = ( 0.1041667 0.0458265 0.0000000), wk = 0.0030395 k( 147) = ( 0.1250000 0.0549918 0.0000000), wk = 0.0030395 k( 148) = ( 0.1458333 0.0641571 0.0000000), wk = 0.0030395 k( 149) = ( 0.1666667 0.0733224 0.0000000), wk = 0.0030395 k( 150) = ( 0.1875000 0.0824877 0.0000000), wk = 0.0030395 k( 151) = ( 0.2083333 0.0916530 0.0000000), wk = 0.0030395 k( 152) = ( 0.2291667 0.1008183 0.0000000), wk = 0.0030395 k( 153) = ( 0.2500000 0.1099836 0.0000000), wk = 0.0030395 k( 154) = ( 0.2708333 0.1191489 0.0000000), wk = 0.0030395 k( 155) = ( 0.2916667 0.1283143 0.0000000), wk = 0.0030395 k( 156) = ( 0.3125000 0.1374796 0.0000000), wk = 0.0030395 k( 157) = ( 0.3333333 0.1466449 0.0000000), wk = 0.0030395 k( 158) = ( 0.3541667 0.1558102 0.0000000), wk = 0.0030395 k( 159) = ( 0.3750000 0.1649755 0.0000000), wk = 0.0030395 k( 160) = ( 0.3958333 0.1741408 0.0000000), wk = 0.0030395 k( 161) = ( 0.4166667 0.1833061 0.0000000), wk = 0.0030395 k( 162) = ( 0.4375000 0.1924714 0.0000000), wk = 0.0030395 k( 163) = ( 0.4583333 0.2016367 0.0000000), wk = 0.0030395 k( 164) = ( 0.4791667 0.2108020 0.0000000), wk = 0.0030395 k( 165) = ( 0.5000000 0.2199673 0.0000000), wk = 0.0030395 k( 166) = ( 0.5000000 0.2199673 0.0000000), wk = 0.0030395 k( 167) = ( 0.4933586 0.2350636 0.0164926), wk = 0.0030395 k( 168) = ( 0.4867172 0.2501599 0.0329853), wk = 0.0030395 k( 169) = ( 0.4800758 0.2652562 0.0494779), wk = 0.0030395 k( 170) = ( 0.4734345 0.2803525 0.0659705), wk = 0.0030395 k( 171) = ( 0.4667931 0.2954488 0.0824631), wk = 0.0030395 k( 172) = ( 0.4601517 0.3105451 0.0989557), wk = 0.0030395 k( 173) = ( 0.4535103 0.3256415 0.1154484), wk = 0.0030395 k( 174) = ( 0.4468689 0.3407378 0.1319410), wk = 0.0030395 k( 175) = ( 0.4402275 0.3558341 0.1484336), wk = 0.0030395 k( 176) = ( 0.4335861 0.3709304 0.1649262), wk = 0.0030395 k( 177) = ( 0.4269447 0.3860267 0.1814188), wk = 0.0030395 k( 178) = ( 0.4203033 0.4011230 0.1979115), wk = 0.0030395 k( 179) = ( 0.4136620 0.4162193 0.2144041), wk = 0.0030395 k( 180) = ( 0.4070206 0.4313156 0.2308967), wk = 0.0030395 k( 181) = ( 0.4003792 0.4464119 0.2473893), wk = 0.0030395 k( 182) = ( 0.3937378 0.4615082 0.2638820), wk = 0.0030395 k( 183) = ( 0.3870964 0.4766045 0.2803746), wk = 0.0030395 k( 184) = ( 0.3804550 0.4917009 0.2968672), wk = 0.0030395 k( 185) = ( 0.3738136 0.5067971 0.3133598), wk = 0.0030395 k( 186) = ( 0.3671722 0.5218935 0.3298524), wk = 0.0030395 k( 187) = ( 0.3605309 0.5369898 0.3463451), wk = 0.0030395 k( 188) = ( 0.3538895 0.5520861 0.3628377), wk = 0.0030395 k( 189) = ( 0.3472481 0.5671824 0.3793303), wk = 0.0030395 k( 190) = ( 0.3406067 0.5822787 0.3958229), wk = 0.0030395 k( 191) = ( 0.3339653 0.5973750 0.4123155), wk = 0.0030395 k( 192) = ( 0.3273239 0.6124713 0.4288082), wk = 0.0030395 k( 193) = ( 0.3206825 0.6275676 0.4453008), wk = 0.0030395 k( 194) = ( 0.3140411 0.6426639 0.4617934), wk = 0.0030395 k( 195) = ( 0.3073997 0.6577603 0.4782860), wk = 0.0030395 k( 196) = ( 0.3007584 0.6728565 0.4947786), wk = 0.0030395 k( 197) = ( 0.2941170 0.6879529 0.5112713), wk = 0.0030395 k( 198) = ( 0.2874756 0.7030492 0.5277639), wk = 0.0030395 k( 199) = ( 0.2808342 0.7181455 0.5442565), wk = 0.0030395 k( 200) = ( 0.2741928 0.7332418 0.5607492), wk = 0.0030395 k( 201) = ( 0.2741928 0.7332418 0.5607492), wk = 0.0030395 k( 202) = ( 0.2531010 0.7290116 0.5653705), wk = 0.0030395 k( 203) = ( 0.2320093 0.7247815 0.5699919), wk = 0.0030395 k( 204) = ( 0.2109175 0.7205514 0.5746133), wk = 0.0030395 k( 205) = ( 0.1898258 0.7163212 0.5792347), wk = 0.0030395 k( 206) = ( 0.1687340 0.7120911 0.5838561), wk = 0.0030395 k( 207) = ( 0.1476423 0.7078609 0.5884776), wk = 0.0030395 k( 208) = ( 0.1265505 0.7036308 0.5930990), wk = 0.0030395 k( 209) = ( 0.1054588 0.6994007 0.5977204), wk = 0.0030395 k( 210) = ( 0.0843670 0.6951705 0.6023418), wk = 0.0030395 k( 211) = ( 0.0632753 0.6909404 0.6069632), wk = 0.0030395 k( 212) = ( 0.0421835 0.6867102 0.6115846), wk = 0.0030395 k( 213) = ( 0.0210917 0.6824801 0.6162060), wk = 0.0030395 k( 214) = ( 0.0000000 0.6782500 0.6208274), wk = 0.0030395 k( 215) = ( 0.0000000 0.6782500 0.6208274), wk = 0.0030395 k( 216) = ( 0.0065790 0.6632956 0.6371649), wk = 0.0030395 k( 217) = ( 0.0131579 0.6483412 0.6535025), wk = 0.0030395 k( 218) = ( 0.0197368 0.6333868 0.6698400), wk = 0.0030395 k( 219) = ( 0.0263158 0.6184325 0.6861776), wk = 0.0030395 k( 220) = ( 0.0328947 0.6034781 0.7025152), wk = 0.0030395 k( 221) = ( 0.0394737 0.5885237 0.7188527), wk = 0.0030395 k( 222) = ( 0.0460526 0.5735693 0.7351903), wk = 0.0030395 k( 223) = ( 0.0526316 0.5586149 0.7515279), wk = 0.0030395 k( 224) = ( 0.0592105 0.5436606 0.7678654), wk = 0.0030395 k( 225) = ( 0.0657895 0.5287062 0.7842030), wk = 0.0030395 k( 226) = ( 0.0723684 0.5137518 0.8005405), wk = 0.0030395 k( 227) = ( 0.0789474 0.4987974 0.8168781), wk = 0.0030395 k( 228) = ( 0.0855263 0.4838431 0.8332157), wk = 0.0030395 k( 229) = ( 0.0921053 0.4688887 0.8495532), wk = 0.0030395 k( 230) = ( 0.0986842 0.4539343 0.8658908), wk = 0.0030395 k( 231) = ( 0.1052632 0.4389799 0.8822284), wk = 0.0030395 k( 232) = ( 0.1118421 0.4240255 0.8985659), wk = 0.0030395 k( 233) = ( 0.1184210 0.4090712 0.9149035), wk = 0.0030395 k( 234) = ( 0.1250000 0.3941168 0.9312410), wk = 0.0030395 k( 235) = ( 0.1315790 0.3791624 0.9475786), wk = 0.0030395 k( 236) = ( 0.1381579 0.3642081 0.9639162), wk = 0.0030395 k( 237) = ( 0.1447368 0.3492537 0.9802537), wk = 0.0030395 k( 238) = ( 0.1513158 0.3342993 0.9965913), wk = 0.0030395 k( 239) = ( 0.1578947 0.3193449 1.0129289), wk = 0.0030395 k( 240) = ( 0.1644737 0.3043906 1.0292664), wk = 0.0030395 k( 241) = ( 0.1710526 0.2894362 1.0456040), wk = 0.0030395 k( 242) = ( 0.1776316 0.2744818 1.0619415), wk = 0.0030395 k( 243) = ( 0.1842105 0.2595274 1.0782791), wk = 0.0030395 k( 244) = ( 0.1907895 0.2445730 1.0946167), wk = 0.0030395 k( 245) = ( 0.1973684 0.2296187 1.1109542), wk = 0.0030395 k( 246) = ( 0.2039474 0.2146643 1.1272918), wk = 0.0030395 k( 247) = ( 0.2105263 0.1997099 1.1436294), wk = 0.0030395 k( 248) = ( 0.2171053 0.1847555 1.1599669), wk = 0.0030395 k( 249) = ( 0.2236842 0.1698012 1.1763045), wk = 0.0030395 k( 250) = ( 0.2302632 0.1548468 1.1926420), wk = 0.0030395 k( 251) = ( 0.2368421 0.1398924 1.2089796), wk = 0.0030395 k( 252) = ( 0.2434210 0.1249380 1.2253172), wk = 0.0030395 k( 253) = ( 0.2500000 0.1099836 1.2416547), wk = 0.0030395 k( 254) = ( 0.2500000 0.1099836 1.2416547), wk = 0.0030395 k( 255) = ( 0.2692308 0.1184439 1.2324119), wk = 0.0030395 k( 256) = ( 0.2884615 0.1269042 1.2231691), wk = 0.0030395 k( 257) = ( 0.3076923 0.1353645 1.2139263), wk = 0.0030395 k( 258) = ( 0.3269231 0.1438248 1.2046835), wk = 0.0030395 k( 259) = ( 0.3461538 0.1522850 1.1954407), wk = 0.0030395 k( 260) = ( 0.3653846 0.1607453 1.1861979), wk = 0.0030395 k( 261) = ( 0.3846154 0.1692056 1.1769551), wk = 0.0030395 k( 262) = ( 0.4038462 0.1776659 1.1677123), wk = 0.0030395 k( 263) = ( 0.4230769 0.1861262 1.1584695), wk = 0.0030395 k( 264) = ( 0.4423077 0.1945864 1.1492267), wk = 0.0030395 k( 265) = ( 0.4615385 0.2030467 1.1399839), wk = 0.0030395 k( 266) = ( 0.4807692 0.2115070 1.1307411), wk = 0.0030395 k( 267) = ( 0.5000000 0.2199673 1.1214983), wk = 0.0030395 k( 268) = ( 0.5000000 0.2199673 1.1214983), wk = 0.0030395 k( 269) = ( 0.5000000 0.2199673 1.0981337), wk = 0.0030395 k( 270) = ( 0.5000000 0.2199673 1.0747692), wk = 0.0030395 k( 271) = ( 0.5000000 0.2199673 1.0514046), wk = 0.0030395 k( 272) = ( 0.5000000 0.2199673 1.0280401), wk = 0.0030395 k( 273) = ( 0.5000000 0.2199673 1.0046756), wk = 0.0030395 k( 274) = ( 0.5000000 0.2199673 0.9813110), wk = 0.0030395 k( 275) = ( 0.5000000 0.2199673 0.9579465), wk = 0.0030395 k( 276) = ( 0.5000000 0.2199673 0.9345819), wk = 0.0030395 k( 277) = ( 0.5000000 0.2199673 0.9112173), wk = 0.0030395 k( 278) = ( 0.5000000 0.2199673 0.8878528), wk = 0.0030395 k( 279) = ( 0.5000000 0.2199673 0.8644883), wk = 0.0030395 k( 280) = ( 0.5000000 0.2199673 0.8411237), wk = 0.0030395 k( 281) = ( 0.5000000 0.2199673 0.8177592), wk = 0.0030395 k( 282) = ( 0.5000000 0.2199673 0.7943946), wk = 0.0030395 k( 283) = ( 0.5000000 0.2199673 0.7710301), wk = 0.0030395 k( 284) = ( 0.5000000 0.2199673 0.7476655), wk = 0.0030395 k( 285) = ( 0.5000000 0.2199673 0.7243010), wk = 0.0030395 k( 286) = ( 0.5000000 0.2199673 0.7009364), wk = 0.0030395 k( 287) = ( 0.5000000 0.2199673 0.6775719), wk = 0.0030395 k( 288) = ( 0.5000000 0.2199673 0.6542073), wk = 0.0030395 k( 289) = ( 0.5000000 0.2199673 0.6308428), wk = 0.0030395 k( 290) = ( 0.5000000 0.2199673 0.6074782), wk = 0.0030395 k( 291) = ( 0.5000000 0.2199673 0.5841137), wk = 0.0030395 k( 292) = ( 0.5000000 0.2199673 0.5607492), wk = 0.0030395 k( 293) = ( 0.5000000 0.2199673 0.5373846), wk = 0.0030395 k( 294) = ( 0.5000000 0.2199673 0.5140200), wk = 0.0030395 k( 295) = ( 0.5000000 0.2199673 0.4906555), wk = 0.0030395 k( 296) = ( 0.5000000 0.2199673 0.4672909), wk = 0.0030395 k( 297) = ( 0.5000000 0.2199673 0.4439264), wk = 0.0030395 k( 298) = ( 0.5000000 0.2199673 0.4205619), wk = 0.0030395 k( 299) = ( 0.5000000 0.2199673 0.3971973), wk = 0.0030395 k( 300) = ( 0.5000000 0.2199673 0.3738328), wk = 0.0030395 k( 301) = ( 0.5000000 0.2199673 0.3504682), wk = 0.0030395 k( 302) = ( 0.5000000 0.2199673 0.3271037), wk = 0.0030395 k( 303) = ( 0.5000000 0.2199673 0.3037391), wk = 0.0030395 k( 304) = ( 0.5000000 0.2199673 0.2803746), wk = 0.0030395 k( 305) = ( 0.5000000 0.2199673 0.2570100), wk = 0.0030395 k( 306) = ( 0.5000000 0.2199673 0.2336455), wk = 0.0030395 k( 307) = ( 0.5000000 0.2199673 0.2102809), wk = 0.0030395 k( 308) = ( 0.5000000 0.2199673 0.1869164), wk = 0.0030395 k( 309) = ( 0.5000000 0.2199673 0.1635518), wk = 0.0030395 k( 310) = ( 0.5000000 0.2199673 0.1401873), wk = 0.0030395 k( 311) = ( 0.5000000 0.2199673 0.1168227), wk = 0.0030395 k( 312) = ( 0.5000000 0.2199673 0.0934582), wk = 0.0030395 k( 313) = ( 0.5000000 0.2199673 0.0700936), wk = 0.0030395 k( 314) = ( 0.5000000 0.2199673 0.0467291), wk = 0.0030395 k( 315) = ( 0.5000000 0.2199673 0.0233645), wk = 0.0030395 k( 316) = ( 0.5000000 0.2199673 0.0000000), wk = 0.0030395 k( 317) = ( 0.0000000 0.0000000 1.2416547), wk = 0.0030395 k( 318) = ( 0.0208333 0.0091653 1.2416547), wk = 0.0030395 k( 319) = ( 0.0416667 0.0183306 1.2416547), wk = 0.0030395 k( 320) = ( 0.0625000 0.0274959 1.2416547), wk = 0.0030395 k( 321) = ( 0.0833333 0.0366612 1.2416547), wk = 0.0030395 k( 322) = ( 0.1041667 0.0458265 1.2416547), wk = 0.0030395 k( 323) = ( 0.1250000 0.0549918 1.2416547), wk = 0.0030395 k( 324) = ( 0.1458333 0.0641571 1.2416547), wk = 0.0030395 k( 325) = ( 0.1666667 0.0733224 1.2416547), wk = 0.0030395 k( 326) = ( 0.1875000 0.0824877 1.2416547), wk = 0.0030395 k( 327) = ( 0.2083333 0.0916530 1.2416547), wk = 0.0030395 k( 328) = ( 0.2291667 0.1008183 1.2416547), wk = 0.0030395 k( 329) = ( 0.2500000 0.1099836 1.2416547), wk = 0.0030395 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 2) = ( 0.0000000 0.0000000 0.0092593), wk = 0.0030395 k( 3) = ( 0.0000000 0.0000000 0.0185185), wk = 0.0030395 k( 4) = ( 0.0000000 0.0000000 0.0277778), wk = 0.0030395 k( 5) = ( 0.0000000 0.0000000 0.0370370), wk = 0.0030395 k( 6) = ( 0.0000000 0.0000000 0.0462963), wk = 0.0030395 k( 7) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0030395 k( 8) = ( 0.0000000 0.0000000 0.0648148), wk = 0.0030395 k( 9) = ( 0.0000000 0.0000000 0.0740741), wk = 0.0030395 k( 10) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0030395 k( 11) = ( 0.0000000 0.0000000 0.0925926), wk = 0.0030395 k( 12) = ( 0.0000000 0.0000000 0.1018518), wk = 0.0030395 k( 13) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0030395 k( 14) = ( 0.0000000 0.0000000 0.1203704), wk = 0.0030395 k( 15) = ( 0.0000000 0.0000000 0.1296296), wk = 0.0030395 k( 16) = ( 0.0000000 0.0000000 0.1388889), wk = 0.0030395 k( 17) = ( 0.0000000 0.0000000 0.1481482), wk = 0.0030395 k( 18) = ( 0.0000000 0.0000000 0.1574074), wk = 0.0030395 k( 19) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0030395 k( 20) = ( 0.0000000 0.0000000 0.1759259), wk = 0.0030395 k( 21) = ( 0.0000000 0.0000000 0.1851852), wk = 0.0030395 k( 22) = ( 0.0000000 0.0000000 0.1944444), wk = 0.0030395 k( 23) = ( 0.0000000 0.0000000 0.2037037), wk = 0.0030395 k( 24) = ( 0.0000000 0.0000000 0.2129630), wk = 0.0030395 k( 25) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0030395 k( 26) = ( 0.0000000 0.0000000 0.2314815), wk = 0.0030395 k( 27) = ( 0.0000000 0.0000000 0.2407407), wk = 0.0030395 k( 28) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030395 k( 29) = ( 0.0000000 0.0000000 0.2592593), wk = 0.0030395 k( 30) = ( 0.0000000 0.0000000 0.2685185), wk = 0.0030395 k( 31) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0030395 k( 32) = ( 0.0000000 0.0000000 0.2870370), wk = 0.0030395 k( 33) = ( 0.0000000 0.0000000 0.2962963), wk = 0.0030395 k( 34) = ( 0.0000000 0.0000000 0.3055556), wk = 0.0030395 k( 35) = ( 0.0000000 0.0000000 0.3148148), wk = 0.0030395 k( 36) = ( 0.0000000 0.0000000 0.3240741), wk = 0.0030395 k( 37) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0030395 k( 38) = ( 0.0000000 0.0000000 0.3425926), wk = 0.0030395 k( 39) = ( 0.0000000 0.0000000 0.3518519), wk = 0.0030395 k( 40) = ( 0.0000000 0.0000000 0.3611111), wk = 0.0030395 k( 41) = ( 0.0000000 0.0000000 0.3703704), wk = 0.0030395 k( 42) = ( 0.0000000 0.0000000 0.3796296), wk = 0.0030395 k( 43) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0030395 k( 44) = ( 0.0000000 0.0000000 0.3981481), wk = 0.0030395 k( 45) = ( 0.0000000 0.0000000 0.4074074), wk = 0.0030395 k( 46) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0030395 k( 47) = ( 0.0000000 0.0000000 0.4259259), wk = 0.0030395 k( 48) = ( 0.0000000 0.0000000 0.4351852), wk = 0.0030395 k( 49) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0030395 k( 50) = ( 0.0000000 0.0000000 0.4537037), wk = 0.0030395 k( 51) = ( 0.0000000 0.0000000 0.4629630), wk = 0.0030395 k( 52) = ( 0.0000000 0.0000000 0.4722222), wk = 0.0030395 k( 53) = ( 0.0000000 0.0000000 0.4814815), wk = 0.0030395 k( 54) = ( 0.0000000 0.0000000 0.4907407), wk = 0.0030395 k( 55) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030395 k( 56) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030395 k( 57) = ( -0.0080643 0.0080643 0.5000000), wk = 0.0030395 k( 58) = ( -0.0161285 0.0161285 0.5000000), wk = 0.0030395 k( 59) = ( -0.0241928 0.0241928 0.5000000), wk = 0.0030395 k( 60) = ( -0.0322571 0.0322571 0.5000000), wk = 0.0030395 k( 61) = ( -0.0403213 0.0403213 0.5000000), wk = 0.0030395 k( 62) = ( -0.0483856 0.0483856 0.5000000), wk = 0.0030395 k( 63) = ( -0.0483856 0.0483856 0.5000000), wk = 0.0030395 k( 64) = ( -0.0550270 0.0550270 0.4933586), wk = 0.0030395 k( 65) = ( -0.0616684 0.0616684 0.4867172), wk = 0.0030395 k( 66) = ( -0.0683098 0.0683098 0.4800758), wk = 0.0030395 k( 67) = ( -0.0749512 0.0749512 0.4734344), wk = 0.0030395 k( 68) = ( -0.0815925 0.0815925 0.4667931), wk = 0.0030395 k( 69) = ( -0.0882339 0.0882339 0.4601517), wk = 0.0030395 k( 70) = ( -0.0948753 0.0948753 0.4535103), wk = 0.0030395 k( 71) = ( -0.1015167 0.1015167 0.4468689), wk = 0.0030395 k( 72) = ( -0.1081581 0.1081581 0.4402275), wk = 0.0030395 k( 73) = ( -0.1147995 0.1147995 0.4335861), wk = 0.0030395 k( 74) = ( -0.1214409 0.1214409 0.4269447), wk = 0.0030395 k( 75) = ( -0.1280823 0.1280823 0.4203033), wk = 0.0030395 k( 76) = ( -0.1347237 0.1347237 0.4136620), wk = 0.0030395 k( 77) = ( -0.1413650 0.1413650 0.4070206), wk = 0.0030395 k( 78) = ( -0.1480064 0.1480064 0.4003792), wk = 0.0030395 k( 79) = ( -0.1546478 0.1546478 0.3937378), wk = 0.0030395 k( 80) = ( -0.1612892 0.1612892 0.3870964), wk = 0.0030395 k( 81) = ( -0.1679306 0.1679306 0.3804550), wk = 0.0030395 k( 82) = ( -0.1745720 0.1745720 0.3738136), wk = 0.0030395 k( 83) = ( -0.1812134 0.1812134 0.3671722), wk = 0.0030395 k( 84) = ( -0.1878548 0.1878548 0.3605309), wk = 0.0030395 k( 85) = ( -0.1944962 0.1944962 0.3538895), wk = 0.0030395 k( 86) = ( -0.2011375 0.2011375 0.3472481), wk = 0.0030395 k( 87) = ( -0.2077789 0.2077789 0.3406067), wk = 0.0030395 k( 88) = ( -0.2144203 0.2144203 0.3339653), wk = 0.0030395 k( 89) = ( -0.2210617 0.2210617 0.3273239), wk = 0.0030395 k( 90) = ( -0.2277031 0.2277031 0.3206825), wk = 0.0030395 k( 91) = ( -0.2343445 0.2343445 0.3140411), wk = 0.0030395 k( 92) = ( -0.2409859 0.2409859 0.3073997), wk = 0.0030395 k( 93) = ( -0.2476272 0.2476272 0.3007584), wk = 0.0030395 k( 94) = ( -0.2542686 0.2542686 0.2941170), wk = 0.0030395 k( 95) = ( -0.2609100 0.2609100 0.2874756), wk = 0.0030395 k( 96) = ( -0.2675514 0.2675514 0.2808342), wk = 0.0030395 k( 97) = ( -0.2741928 0.2741928 0.2741928), wk = 0.0030395 k( 98) = ( -0.2741928 0.2741928 0.2741928), wk = 0.0030395 k( 99) = ( -0.2676644 0.2676644 0.2676644), wk = 0.0030395 k( 100) = ( -0.2611360 0.2611360 0.2611360), wk = 0.0030395 k( 101) = ( -0.2546076 0.2546076 0.2546076), wk = 0.0030395 k( 102) = ( -0.2480792 0.2480792 0.2480792), wk = 0.0030395 k( 103) = ( -0.2415508 0.2415508 0.2415508), wk = 0.0030395 k( 104) = ( -0.2350224 0.2350224 0.2350224), wk = 0.0030395 k( 105) = ( -0.2284940 0.2284940 0.2284940), wk = 0.0030395 k( 106) = ( -0.2219656 0.2219656 0.2219656), wk = 0.0030395 k( 107) = ( -0.2154372 0.2154372 0.2154372), wk = 0.0030395 k( 108) = ( -0.2089088 0.2089088 0.2089088), wk = 0.0030395 k( 109) = ( -0.2023804 0.2023804 0.2023804), wk = 0.0030395 k( 110) = ( -0.1958520 0.1958520 0.1958520), wk = 0.0030395 k( 111) = ( -0.1893236 0.1893236 0.1893236), wk = 0.0030395 k( 112) = ( -0.1827952 0.1827952 0.1827952), wk = 0.0030395 k( 113) = ( -0.1762668 0.1762668 0.1762668), wk = 0.0030395 k( 114) = ( -0.1697384 0.1697384 0.1697384), wk = 0.0030395 k( 115) = ( -0.1632100 0.1632100 0.1632100), wk = 0.0030395 k( 116) = ( -0.1566816 0.1566816 0.1566816), wk = 0.0030395 k( 117) = ( -0.1501532 0.1501532 0.1501532), wk = 0.0030395 k( 118) = ( -0.1436248 0.1436248 0.1436248), wk = 0.0030395 k( 119) = ( -0.1370964 0.1370964 0.1370964), wk = 0.0030395 k( 120) = ( -0.1305680 0.1305680 0.1305680), wk = 0.0030395 k( 121) = ( -0.1240396 0.1240396 0.1240396), wk = 0.0030395 k( 122) = ( -0.1175112 0.1175112 0.1175112), wk = 0.0030395 k( 123) = ( -0.1109828 0.1109828 0.1109828), wk = 0.0030395 k( 124) = ( -0.1044544 0.1044544 0.1044544), wk = 0.0030395 k( 125) = ( -0.0979260 0.0979260 0.0979260), wk = 0.0030395 k( 126) = ( -0.0913976 0.0913976 0.0913976), wk = 0.0030395 k( 127) = ( -0.0848692 0.0848692 0.0848692), wk = 0.0030395 k( 128) = ( -0.0783408 0.0783408 0.0783408), wk = 0.0030395 k( 129) = ( -0.0718124 0.0718124 0.0718124), wk = 0.0030395 k( 130) = ( -0.0652840 0.0652840 0.0652840), wk = 0.0030395 k( 131) = ( -0.0587556 0.0587556 0.0587556), wk = 0.0030395 k( 132) = ( -0.0522272 0.0522272 0.0522272), wk = 0.0030395 k( 133) = ( -0.0456988 0.0456988 0.0456988), wk = 0.0030395 k( 134) = ( -0.0391704 0.0391704 0.0391704), wk = 0.0030395 k( 135) = ( -0.0326420 0.0326420 0.0326420), wk = 0.0030395 k( 136) = ( -0.0261136 0.0261136 0.0261136), wk = 0.0030395 k( 137) = ( -0.0195852 0.0195852 0.0195852), wk = 0.0030395 k( 138) = ( -0.0130568 0.0130568 0.0130568), wk = 0.0030395 k( 139) = ( -0.0065284 0.0065284 0.0065284), wk = 0.0030395 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 142) = ( 0.0208333 0.0208333 -0.0208333), wk = 0.0030395 k( 143) = ( 0.0416667 0.0416667 -0.0416667), wk = 0.0030395 k( 144) = ( 0.0625000 0.0625000 -0.0625000), wk = 0.0030395 k( 145) = ( 0.0833333 0.0833333 -0.0833333), wk = 0.0030395 k( 146) = ( 0.1041667 0.1041667 -0.1041667), wk = 0.0030395 k( 147) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0030395 k( 148) = ( 0.1458333 0.1458333 -0.1458333), wk = 0.0030395 k( 149) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0030395 k( 150) = ( 0.1875000 0.1875000 -0.1875000), wk = 0.0030395 k( 151) = ( 0.2083333 0.2083333 -0.2083333), wk = 0.0030395 k( 152) = ( 0.2291667 0.2291667 -0.2291667), wk = 0.0030395 k( 153) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0030395 k( 154) = ( 0.2708333 0.2708333 -0.2708333), wk = 0.0030395 k( 155) = ( 0.2916667 0.2916667 -0.2916667), wk = 0.0030395 k( 156) = ( 0.3125000 0.3125000 -0.3125000), wk = 0.0030395 k( 157) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0030395 k( 158) = ( 0.3541667 0.3541667 -0.3541667), wk = 0.0030395 k( 159) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0030395 k( 160) = ( 0.3958333 0.3958333 -0.3958333), wk = 0.0030395 k( 161) = ( 0.4166667 0.4166667 -0.4166667), wk = 0.0030395 k( 162) = ( 0.4375000 0.4375000 -0.4375000), wk = 0.0030395 k( 163) = ( 0.4583333 0.4583333 -0.4583333), wk = 0.0030395 k( 164) = ( 0.4791667 0.4791667 -0.4791667), wk = 0.0030395 k( 165) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030395 k( 166) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030395 k( 167) = ( 0.4933586 0.5066414 -0.4933586), wk = 0.0030395 k( 168) = ( 0.4867172 0.5132828 -0.4867172), wk = 0.0030395 k( 169) = ( 0.4800758 0.5199242 -0.4800758), wk = 0.0030395 k( 170) = ( 0.4734345 0.5265656 -0.4734345), wk = 0.0030395 k( 171) = ( 0.4667931 0.5332069 -0.4667931), wk = 0.0030395 k( 172) = ( 0.4601517 0.5398483 -0.4601517), wk = 0.0030395 k( 173) = ( 0.4535103 0.5464897 -0.4535103), wk = 0.0030395 k( 174) = ( 0.4468689 0.5531311 -0.4468689), wk = 0.0030395 k( 175) = ( 0.4402275 0.5597725 -0.4402275), wk = 0.0030395 k( 176) = ( 0.4335861 0.5664139 -0.4335861), wk = 0.0030395 k( 177) = ( 0.4269447 0.5730553 -0.4269447), wk = 0.0030395 k( 178) = ( 0.4203033 0.5796967 -0.4203033), wk = 0.0030395 k( 179) = ( 0.4136620 0.5863381 -0.4136620), wk = 0.0030395 k( 180) = ( 0.4070206 0.5929794 -0.4070206), wk = 0.0030395 k( 181) = ( 0.4003792 0.5996208 -0.4003792), wk = 0.0030395 k( 182) = ( 0.3937378 0.6062622 -0.3937378), wk = 0.0030395 k( 183) = ( 0.3870964 0.6129036 -0.3870964), wk = 0.0030395 k( 184) = ( 0.3804550 0.6195450 -0.3804550), wk = 0.0030395 k( 185) = ( 0.3738136 0.6261864 -0.3738136), wk = 0.0030395 k( 186) = ( 0.3671722 0.6328278 -0.3671722), wk = 0.0030395 k( 187) = ( 0.3605309 0.6394692 -0.3605308), wk = 0.0030395 k( 188) = ( 0.3538895 0.6461105 -0.3538895), wk = 0.0030395 k( 189) = ( 0.3472481 0.6527519 -0.3472481), wk = 0.0030395 k( 190) = ( 0.3406067 0.6593933 -0.3406067), wk = 0.0030395 k( 191) = ( 0.3339653 0.6660347 -0.3339653), wk = 0.0030395 k( 192) = ( 0.3273239 0.6726761 -0.3273239), wk = 0.0030395 k( 193) = ( 0.3206825 0.6793175 -0.3206825), wk = 0.0030395 k( 194) = ( 0.3140411 0.6859589 -0.3140411), wk = 0.0030395 k( 195) = ( 0.3073997 0.6926003 -0.3073997), wk = 0.0030395 k( 196) = ( 0.3007584 0.6992416 -0.3007584), wk = 0.0030395 k( 197) = ( 0.2941170 0.7058830 -0.2941170), wk = 0.0030395 k( 198) = ( 0.2874756 0.7125244 -0.2874756), wk = 0.0030395 k( 199) = ( 0.2808342 0.7191658 -0.2808342), wk = 0.0030395 k( 200) = ( 0.2741928 0.7258072 -0.2741928), wk = 0.0030395 k( 201) = ( 0.2741928 0.7258072 -0.2741928), wk = 0.0030395 k( 202) = ( 0.2531010 0.7084374 -0.2531010), wk = 0.0030395 k( 203) = ( 0.2320093 0.6910676 -0.2320093), wk = 0.0030395 k( 204) = ( 0.2109175 0.6736978 -0.2109175), wk = 0.0030395 k( 205) = ( 0.1898258 0.6563281 -0.1898258), wk = 0.0030395 k( 206) = ( 0.1687340 0.6389583 -0.1687340), wk = 0.0030395 k( 207) = ( 0.1476423 0.6215885 -0.1476423), wk = 0.0030395 k( 208) = ( 0.1265505 0.6042187 -0.1265505), wk = 0.0030395 k( 209) = ( 0.1054588 0.5868489 -0.1054588), wk = 0.0030395 k( 210) = ( 0.0843670 0.5694791 -0.0843670), wk = 0.0030395 k( 211) = ( 0.0632753 0.5521094 -0.0632753), wk = 0.0030395 k( 212) = ( 0.0421835 0.5347396 -0.0421835), wk = 0.0030395 k( 213) = ( 0.0210917 0.5173698 -0.0210918), wk = 0.0030395 k( 214) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030395 k( 215) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030395 k( 216) = ( 0.0065790 0.4934211 0.0065789), wk = 0.0030395 k( 217) = ( 0.0131579 0.4868421 0.0131579), wk = 0.0030395 k( 218) = ( 0.0197368 0.4802632 0.0197368), wk = 0.0030395 k( 219) = ( 0.0263158 0.4736842 0.0263158), wk = 0.0030395 k( 220) = ( 0.0328947 0.4671053 0.0328947), wk = 0.0030395 k( 221) = ( 0.0394737 0.4605263 0.0394737), wk = 0.0030395 k( 222) = ( 0.0460526 0.4539474 0.0460526), wk = 0.0030395 k( 223) = ( 0.0526316 0.4473684 0.0526316), wk = 0.0030395 k( 224) = ( 0.0592105 0.4407895 0.0592105), wk = 0.0030395 k( 225) = ( 0.0657895 0.4342105 0.0657895), wk = 0.0030395 k( 226) = ( 0.0723684 0.4276316 0.0723684), wk = 0.0030395 k( 227) = ( 0.0789474 0.4210526 0.0789474), wk = 0.0030395 k( 228) = ( 0.0855263 0.4144737 0.0855263), wk = 0.0030395 k( 229) = ( 0.0921053 0.4078947 0.0921053), wk = 0.0030395 k( 230) = ( 0.0986842 0.4013158 0.0986842), wk = 0.0030395 k( 231) = ( 0.1052632 0.3947368 0.1052632), wk = 0.0030395 k( 232) = ( 0.1118421 0.3881579 0.1118421), wk = 0.0030395 k( 233) = ( 0.1184210 0.3815789 0.1184210), wk = 0.0030395 k( 234) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0030395 k( 235) = ( 0.1315790 0.3684211 0.1315790), wk = 0.0030395 k( 236) = ( 0.1381579 0.3618421 0.1381579), wk = 0.0030395 k( 237) = ( 0.1447368 0.3552632 0.1447368), wk = 0.0030395 k( 238) = ( 0.1513158 0.3486842 0.1513158), wk = 0.0030395 k( 239) = ( 0.1578947 0.3421053 0.1578947), wk = 0.0030395 k( 240) = ( 0.1644737 0.3355263 0.1644737), wk = 0.0030395 k( 241) = ( 0.1710526 0.3289474 0.1710526), wk = 0.0030395 k( 242) = ( 0.1776316 0.3223684 0.1776316), wk = 0.0030395 k( 243) = ( 0.1842105 0.3157895 0.1842105), wk = 0.0030395 k( 244) = ( 0.1907895 0.3092105 0.1907895), wk = 0.0030395 k( 245) = ( 0.1973684 0.3026316 0.1973684), wk = 0.0030395 k( 246) = ( 0.2039474 0.2960526 0.2039474), wk = 0.0030395 k( 247) = ( 0.2105263 0.2894737 0.2105263), wk = 0.0030395 k( 248) = ( 0.2171053 0.2828947 0.2171053), wk = 0.0030395 k( 249) = ( 0.2236842 0.2763158 0.2236842), wk = 0.0030395 k( 250) = ( 0.2302632 0.2697368 0.2302632), wk = 0.0030395 k( 251) = ( 0.2368421 0.2631579 0.2368421), wk = 0.0030395 k( 252) = ( 0.2434210 0.2565789 0.2434210), wk = 0.0030395 k( 253) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030395 k( 254) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030395 k( 255) = ( 0.2692308 0.2692308 0.2270473), wk = 0.0030395 k( 256) = ( 0.2884615 0.2884615 0.2040945), wk = 0.0030395 k( 257) = ( 0.3076923 0.3076923 0.1811418), wk = 0.0030395 k( 258) = ( 0.3269231 0.3269231 0.1581890), wk = 0.0030395 k( 259) = ( 0.3461538 0.3461538 0.1352363), wk = 0.0030395 k( 260) = ( 0.3653846 0.3653846 0.1122836), wk = 0.0030395 k( 261) = ( 0.3846154 0.3846154 0.0893308), wk = 0.0030395 k( 262) = ( 0.4038462 0.4038462 0.0663781), wk = 0.0030395 k( 263) = ( 0.4230769 0.4230769 0.0434253), wk = 0.0030395 k( 264) = ( 0.4423077 0.4423077 0.0204726), wk = 0.0030395 k( 265) = ( 0.4615385 0.4615385 -0.0024801), wk = 0.0030395 k( 266) = ( 0.4807692 0.4807692 -0.0254329), wk = 0.0030395 k( 267) = ( 0.5000000 0.5000000 -0.0483856), wk = 0.0030395 k( 268) = ( 0.5000000 0.5000000 -0.0483856), wk = 0.0030395 k( 269) = ( 0.5000000 0.5000000 -0.0577942), wk = 0.0030395 k( 270) = ( 0.5000000 0.5000000 -0.0672029), wk = 0.0030395 k( 271) = ( 0.5000000 0.5000000 -0.0766115), wk = 0.0030395 k( 272) = ( 0.5000000 0.5000000 -0.0860201), wk = 0.0030395 k( 273) = ( 0.5000000 0.5000000 -0.0954288), wk = 0.0030395 k( 274) = ( 0.5000000 0.5000000 -0.1048374), wk = 0.0030395 k( 275) = ( 0.5000000 0.5000000 -0.1142460), wk = 0.0030395 k( 276) = ( 0.5000000 0.5000000 -0.1236547), wk = 0.0030395 k( 277) = ( 0.5000000 0.5000000 -0.1330633), wk = 0.0030395 k( 278) = ( 0.5000000 0.5000000 -0.1424719), wk = 0.0030395 k( 279) = ( 0.5000000 0.5000000 -0.1518806), wk = 0.0030395 k( 280) = ( 0.5000000 0.5000000 -0.1612892), wk = 0.0030395 k( 281) = ( 0.5000000 0.5000000 -0.1706978), wk = 0.0030395 k( 282) = ( 0.5000000 0.5000000 -0.1801065), wk = 0.0030395 k( 283) = ( 0.5000000 0.5000000 -0.1895151), wk = 0.0030395 k( 284) = ( 0.5000000 0.5000000 -0.1989237), wk = 0.0030395 k( 285) = ( 0.5000000 0.5000000 -0.2083324), wk = 0.0030395 k( 286) = ( 0.5000000 0.5000000 -0.2177410), wk = 0.0030395 k( 287) = ( 0.5000000 0.5000000 -0.2271496), wk = 0.0030395 k( 288) = ( 0.5000000 0.5000000 -0.2365583), wk = 0.0030395 k( 289) = ( 0.5000000 0.5000000 -0.2459669), wk = 0.0030395 k( 290) = ( 0.5000000 0.5000000 -0.2553755), wk = 0.0030395 k( 291) = ( 0.5000000 0.5000000 -0.2647842), wk = 0.0030395 k( 292) = ( 0.5000000 0.5000000 -0.2741928), wk = 0.0030395 k( 293) = ( 0.5000000 0.5000000 -0.2836014), wk = 0.0030395 k( 294) = ( 0.5000000 0.5000000 -0.2930101), wk = 0.0030395 k( 295) = ( 0.5000000 0.5000000 -0.3024187), wk = 0.0030395 k( 296) = ( 0.5000000 0.5000000 -0.3118273), wk = 0.0030395 k( 297) = ( 0.5000000 0.5000000 -0.3212360), wk = 0.0030395 k( 298) = ( 0.5000000 0.5000000 -0.3306446), wk = 0.0030395 k( 299) = ( 0.5000000 0.5000000 -0.3400532), wk = 0.0030395 k( 300) = ( 0.5000000 0.5000000 -0.3494619), wk = 0.0030395 k( 301) = ( 0.5000000 0.5000000 -0.3588705), wk = 0.0030395 k( 302) = ( 0.5000000 0.5000000 -0.3682791), wk = 0.0030395 k( 303) = ( 0.5000000 0.5000000 -0.3776878), wk = 0.0030395 k( 304) = ( 0.5000000 0.5000000 -0.3870964), wk = 0.0030395 k( 305) = ( 0.5000000 0.5000000 -0.3965050), wk = 0.0030395 k( 306) = ( 0.5000000 0.5000000 -0.4059137), wk = 0.0030395 k( 307) = ( 0.5000000 0.5000000 -0.4153223), wk = 0.0030395 k( 308) = ( 0.5000000 0.5000000 -0.4247309), wk = 0.0030395 k( 309) = ( 0.5000000 0.5000000 -0.4341396), wk = 0.0030395 k( 310) = ( 0.5000000 0.5000000 -0.4435482), wk = 0.0030395 k( 311) = ( 0.5000000 0.5000000 -0.4529568), wk = 0.0030395 k( 312) = ( 0.5000000 0.5000000 -0.4623655), wk = 0.0030395 k( 313) = ( 0.5000000 0.5000000 -0.4717741), wk = 0.0030395 k( 314) = ( 0.5000000 0.5000000 -0.4811827), wk = 0.0030395 k( 315) = ( 0.5000000 0.5000000 -0.4905914), wk = 0.0030395 k( 316) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030395 k( 317) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030395 k( 318) = ( 0.0208333 0.0208333 0.4791667), wk = 0.0030395 k( 319) = ( 0.0416667 0.0416667 0.4583333), wk = 0.0030395 k( 320) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0030395 k( 321) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0030395 k( 322) = ( 0.1041667 0.1041667 0.3958333), wk = 0.0030395 k( 323) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0030395 k( 324) = ( 0.1458333 0.1458333 0.3541667), wk = 0.0030395 k( 325) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0030395 k( 326) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0030395 k( 327) = ( 0.2083333 0.2083333 0.2916667), wk = 0.0030395 k( 328) = ( 0.2291667 0.2291667 0.2708333), wk = 0.0030395 k( 329) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030395 Dense grid: 36113 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 25133 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 188, 32) NL pseudopotentials 0.19 Mb ( 94, 131) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1005) G-vector shells 0.00 Mb ( 464) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 188, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.13 Mb ( 131, 2, 32) The potential is recalculated from file : ./BaxAlGex2.save/charge-density.dat Starting wfc are 42 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.0 secs Computing kpt #: 2 total cpu time spent up to now is 3.5 secs Computing kpt #: 3 total cpu time spent up to now is 3.8 secs Computing kpt #: 4 total cpu time spent up to now is 4.2 secs Computing kpt #: 5 total cpu time spent up to now is 4.6 secs Computing kpt #: 6 total cpu time spent up to now is 5.0 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 6.0 secs Computing kpt #: 9 total cpu time spent up to now is 6.4 secs Computing kpt #: 10 total cpu time spent up to now is 6.9 secs Computing kpt #: 11 total cpu time spent up to now is 7.4 secs Computing kpt #: 12 total cpu time spent up to now is 7.8 secs Computing kpt #: 13 total cpu time spent up to now is 8.3 secs Computing kpt #: 14 total cpu time spent up to now is 8.7 secs Computing kpt #: 15 total cpu time spent up to now is 9.2 secs Computing kpt #: 16 total cpu time spent up to now is 9.7 secs Computing kpt #: 17 total cpu time spent up to now is 10.2 secs Computing kpt #: 18 total cpu time spent up to now is 10.6 secs Computing kpt #: 19 total cpu time spent up to now is 11.1 secs Computing kpt #: 20 total cpu time spent up to now is 11.6 secs Computing kpt #: 21 total cpu time spent up to now is 12.1 secs Computing kpt #: 22 total cpu time spent up to now is 12.5 secs Computing kpt #: 23 total cpu time spent up to now is 12.9 secs Computing kpt #: 24 total cpu time spent up to now is 13.4 secs Computing kpt #: 25 total cpu time spent up to now is 13.9 secs Computing kpt #: 26 total cpu time spent up to now is 14.3 secs Computing kpt #: 27 total cpu time spent up to now is 14.7 secs Computing kpt #: 28 total cpu time spent up to now is 15.1 secs Computing kpt #: 29 total cpu time spent up to now is 15.4 secs Computing kpt #: 30 total cpu time spent up to now is 15.8 secs Computing kpt #: 31 total cpu time spent up to now is 16.2 secs Computing kpt #: 32 total cpu time spent up to now is 16.5 secs Computing kpt #: 33 total cpu time spent up to now is 16.9 secs Computing kpt #: 34 total cpu time spent up to now is 17.2 secs Computing kpt #: 35 total cpu time spent up to now is 17.6 secs Computing kpt #: 36 total cpu time spent up to now is 17.9 secs Computing kpt #: 37 total cpu time spent up to now is 18.3 secs Computing kpt #: 38 total cpu time spent up to now is 18.6 secs Computing kpt #: 39 total cpu time spent up to now is 18.9 secs Computing kpt #: 40 total cpu time spent up to now is 19.3 secs Computing kpt #: 41 total cpu time spent up to now is 19.6 secs Computing kpt #: 42 total cpu time spent up to now is 19.9 secs Computing kpt #: 43 total cpu time spent up to now is 20.3 secs Computing kpt #: 44 total cpu time spent up to now is 20.6 secs Computing kpt #: 45 total cpu time spent up to now is 20.9 secs Computing kpt #: 46 total cpu time spent up to now is 21.2 secs Computing kpt #: 47 total cpu time spent up to now is 21.6 secs Computing kpt #: 48 total cpu time spent up to now is 21.9 secs Computing kpt #: 49 total cpu time spent up to now is 22.2 secs Computing kpt #: 50 total cpu time spent up to now is 22.5 secs Computing kpt #: 51 total cpu time spent up to now is 22.8 secs Computing kpt #: 52 total cpu time spent up to now is 23.2 secs Computing kpt #: 53 total cpu time spent up to now is 23.5 secs Computing kpt #: 54 total cpu time spent up to now is 23.8 secs Computing kpt #: 55 total cpu time spent up to now is 24.1 secs Computing kpt #: 56 total cpu time spent up to now is 24.4 secs Computing kpt #: 57 total cpu time spent up to now is 24.7 secs Computing kpt #: 58 total cpu time spent up to now is 25.0 secs Computing kpt #: 59 total cpu time spent up to now is 25.3 secs Computing kpt #: 60 total cpu time spent up to now is 25.6 secs Computing kpt #: 61 total cpu time spent up to now is 26.0 secs Computing kpt #: 62 total cpu time spent up to now is 26.3 secs Computing kpt #: 63 total cpu time spent up to now is 26.6 secs Computing kpt #: 64 total cpu time spent up to now is 26.9 secs Computing kpt #: 65 total cpu time spent up to now is 27.3 secs Computing kpt #: 66 total cpu time spent up to now is 27.6 secs Computing kpt #: 67 total cpu time spent up to now is 27.9 secs Computing kpt #: 68 total cpu time spent up to now is 28.3 secs Computing kpt #: 69 total cpu time spent up to now is 28.6 secs Computing kpt #: 70 total cpu time spent up to now is 29.0 secs Computing kpt #: 71 total cpu time spent up to now is 29.3 secs Computing kpt #: 72 total cpu time spent up to now is 29.6 secs Computing kpt #: 73 total cpu time spent up to now is 30.0 secs Computing kpt #: 74 total cpu time spent up to now is 30.3 secs Computing kpt #: 75 total cpu time spent up to now is 30.7 secs Computing kpt #: 76 total cpu time spent up to now is 31.0 secs Computing kpt #: 77 total cpu time spent up to now is 31.4 secs Computing kpt #: 78 total cpu time spent up to now is 31.8 secs Computing kpt #: 79 total cpu time spent up to now is 32.1 secs Computing kpt #: 80 total cpu time spent up to now is 32.5 secs Computing kpt #: 81 total cpu time spent up to now is 32.9 secs Computing kpt #: 82 total cpu time spent up to now is 33.3 secs Computing kpt #: 83 total cpu time spent up to now is 33.6 secs Computing kpt #: 84 total cpu time spent up to now is 34.1 secs Computing kpt #: 85 total cpu time spent up to now is 34.6 secs Computing kpt #: 86 total cpu time spent up to now is 34.9 secs Computing kpt #: 87 total cpu time spent up to now is 35.3 secs Computing kpt #: 88 total cpu time spent up to now is 35.7 secs Computing kpt #: 89 total cpu time spent up to now is 36.1 secs Computing kpt #: 90 total cpu time spent up to now is 36.5 secs Computing kpt #: 91 total cpu time spent up to now is 36.9 secs Computing kpt #: 92 total cpu time spent up to now is 37.2 secs Computing kpt #: 93 total cpu time spent up to now is 37.6 secs Computing kpt #: 94 total cpu time spent up to now is 38.0 secs Computing kpt #: 95 total cpu time spent up to now is 38.3 secs Computing kpt #: 96 total cpu time spent up to now is 38.7 secs Computing kpt #: 97 total cpu time spent up to now is 39.0 secs Computing kpt #: 98 total cpu time spent up to now is 39.4 secs Computing kpt #: 99 total cpu time spent up to now is 39.8 secs Computing kpt #: 100 total cpu time spent up to now is 40.1 secs Computing kpt #: 101 total cpu time spent up to now is 40.5 secs Computing kpt #: 102 total cpu time spent up to now is 40.9 secs Computing kpt #: 103 total cpu time spent up to now is 41.2 secs Computing kpt #: 104 total cpu time spent up to now is 41.6 secs Computing kpt #: 105 total cpu time spent up to now is 41.9 secs Computing kpt #: 106 total cpu time spent up to now is 42.3 secs Computing kpt #: 107 total cpu time spent up to now is 42.6 secs Computing kpt #: 108 total cpu time spent up to now is 43.0 secs Computing kpt #: 109 total cpu time spent up to now is 43.3 secs Computing kpt #: 110 total cpu time spent up to now is 43.7 secs Computing kpt #: 111 total cpu time spent up to now is 44.1 secs Computing kpt #: 112 total cpu time spent up to now is 44.4 secs Computing kpt #: 113 total cpu time spent up to now is 44.8 secs Computing kpt #: 114 total cpu time spent up to now is 45.2 secs Computing kpt #: 115 total cpu time spent up to now is 45.5 secs Computing kpt #: 116 total cpu time spent up to now is 45.9 secs Computing kpt #: 117 total cpu time spent up to now is 46.3 secs Computing kpt #: 118 total cpu time spent up to now is 46.9 secs Computing kpt #: 119 total cpu time spent up to now is 47.5 secs Computing kpt #: 120 total cpu time spent up to now is 48.0 secs Computing kpt #: 121 total cpu time spent up to now is 48.4 secs Computing kpt #: 122 total cpu time spent up to now is 48.9 secs Computing kpt #: 123 total cpu time spent up to now is 49.3 secs Computing kpt #: 124 total cpu time spent up to now is 49.7 secs Computing kpt #: 125 total cpu time spent up to now is 50.1 secs Computing kpt #: 126 total cpu time spent up to now is 50.5 secs Computing kpt #: 127 total cpu time spent up to now is 51.0 secs Computing kpt #: 128 total cpu time spent up to now is 51.4 secs Computing kpt #: 129 total cpu time spent up to now is 51.9 secs Computing kpt #: 130 total cpu time spent up to now is 52.3 secs Computing kpt #: 131 total cpu time spent up to now is 52.8 secs Computing kpt #: 132 total cpu time spent up to now is 53.2 secs Computing kpt #: 133 total cpu time spent up to now is 53.6 secs Computing kpt #: 134 total cpu time spent up to now is 54.1 secs Computing kpt #: 135 total cpu time spent up to now is 54.5 secs Computing kpt #: 136 total cpu time spent up to now is 55.0 secs Computing kpt #: 137 total cpu time spent up to now is 55.3 secs Computing kpt #: 138 total cpu time spent up to now is 55.7 secs Computing kpt #: 139 total cpu time spent up to now is 56.1 secs Computing kpt #: 140 total cpu time spent up to now is 56.4 secs Computing kpt #: 141 total cpu time spent up to now is 56.8 secs Computing kpt #: 142 total cpu time spent up to now is 57.2 secs Computing kpt #: 143 total cpu time spent up to now is 57.5 secs Computing kpt #: 144 total cpu time spent up to now is 57.9 secs Computing kpt #: 145 total cpu time spent up to now is 58.3 secs Computing kpt #: 146 total cpu time spent up to now is 58.6 secs Computing kpt #: 147 total cpu time spent up to now is 59.0 secs Computing kpt #: 148 total cpu time spent up to now is 59.4 secs Computing kpt #: 149 total cpu time spent up to now is 59.7 secs Computing kpt #: 150 total cpu time spent up to now is 60.1 secs Computing kpt #: 151 total cpu time spent up to now is 60.4 secs Computing kpt #: 152 total cpu time spent up to now is 60.8 secs Computing kpt #: 153 total cpu time spent up to now is 61.2 secs Computing kpt #: 154 total cpu time spent up to now is 61.5 secs Computing kpt #: 155 total cpu time spent up to now is 61.9 secs Computing kpt #: 156 total cpu time spent up to now is 62.3 secs Computing kpt #: 157 total cpu time spent up to now is 62.7 secs Computing kpt #: 158 total cpu time spent up to now is 63.0 secs Computing kpt #: 159 total cpu time spent up to now is 63.4 secs Computing kpt #: 160 total cpu time spent up to now is 63.7 secs Computing kpt #: 161 total cpu time spent up to now is 64.1 secs Computing kpt #: 162 total cpu time spent up to now is 64.4 secs Computing kpt #: 163 total cpu time spent up to now is 64.8 secs Computing kpt #: 164 total cpu time spent up to now is 65.1 secs Computing kpt #: 165 total cpu time spent up to now is 65.5 secs Computing kpt #: 166 total cpu time spent up to now is 65.8 secs Computing kpt #: 167 total cpu time spent up to now is 66.2 secs Computing kpt #: 168 total cpu time spent up to now is 66.5 secs Computing kpt #: 169 total cpu time spent up to now is 66.9 secs Computing kpt #: 170 total cpu time spent up to now is 67.2 secs Computing kpt #: 171 total cpu time spent up to now is 67.6 secs Computing kpt #: 172 total cpu time spent up to now is 67.9 secs Computing kpt #: 173 total cpu time spent up to now is 68.3 secs Computing kpt #: 174 total cpu time spent up to now is 68.7 secs Computing kpt #: 175 total cpu time spent up to now is 69.0 secs Computing kpt #: 176 total cpu time spent up to now is 69.4 secs Computing kpt #: 177 total cpu time spent up to now is 69.8 secs Computing kpt #: 178 total cpu time spent up to now is 70.1 secs Computing kpt #: 179 total cpu time spent up to now is 70.5 secs Computing kpt #: 180 total cpu time spent up to now is 70.8 secs Computing kpt #: 181 total cpu time spent up to now is 71.2 secs Computing kpt #: 182 total cpu time spent up to now is 71.6 secs Computing kpt #: 183 total cpu time spent up to now is 71.9 secs Computing kpt #: 184 total cpu time spent up to now is 72.3 secs Computing kpt #: 185 total cpu time spent up to now is 72.7 secs Computing kpt #: 186 total cpu time spent up to now is 73.0 secs Computing kpt #: 187 total cpu time spent up to now is 73.4 secs Computing kpt #: 188 total cpu time spent up to now is 73.8 secs Computing kpt #: 189 total cpu time spent up to now is 74.1 secs Computing kpt #: 190 total cpu time spent up to now is 74.5 secs Computing kpt #: 191 total cpu time spent up to now is 74.9 secs Computing kpt #: 192 total cpu time spent up to now is 75.3 secs Computing kpt #: 193 total cpu time spent up to now is 75.6 secs Computing kpt #: 194 total cpu time spent up to now is 76.0 secs Computing kpt #: 195 total cpu time spent up to now is 76.4 secs Computing kpt #: 196 total cpu time spent up to now is 76.7 secs Computing kpt #: 197 total cpu time spent up to now is 77.1 secs Computing kpt #: 198 total cpu time spent up to now is 77.5 secs Computing kpt #: 199 total cpu time spent up to now is 77.8 secs Computing kpt #: 200 total cpu time spent up to now is 78.2 secs Computing kpt #: 201 total cpu time spent up to now is 78.6 secs Computing kpt #: 202 total cpu time spent up to now is 78.9 secs Computing kpt #: 203 total cpu time spent up to now is 79.3 secs Computing kpt #: 204 total cpu time spent up to now is 79.7 secs Computing kpt #: 205 total cpu time spent up to now is 80.1 secs Computing kpt #: 206 total cpu time spent up to now is 80.4 secs Computing kpt #: 207 total cpu time spent up to now is 80.8 secs Computing kpt #: 208 total cpu time spent up to now is 81.2 secs Computing kpt #: 209 total cpu time spent up to now is 81.5 secs Computing kpt #: 210 total cpu time spent up to now is 81.9 secs Computing kpt #: 211 total cpu time spent up to now is 82.2 secs Computing kpt #: 212 total cpu time spent up to now is 82.6 secs Computing kpt #: 213 total cpu time spent up to now is 82.9 secs Computing kpt #: 214 total cpu time spent up to now is 83.3 secs Computing kpt #: 215 total cpu time spent up to now is 83.6 secs Computing kpt #: 216 total cpu time spent up to now is 84.0 secs Computing kpt #: 217 total cpu time spent up to now is 84.3 secs Computing kpt #: 218 total cpu time spent up to now is 84.7 secs Computing kpt #: 219 total cpu time spent up to now is 85.1 secs Computing kpt #: 220 total cpu time spent up to now is 85.4 secs Computing kpt #: 221 total cpu time spent up to now is 85.8 secs Computing kpt #: 222 total cpu time spent up to now is 86.2 secs Computing kpt #: 223 total cpu time spent up to now is 86.6 secs Computing kpt #: 224 total cpu time spent up to now is 87.0 secs Computing kpt #: 225 total cpu time spent up to now is 87.5 secs Computing kpt #: 226 total cpu time spent up to now is 88.0 secs Computing kpt #: 227 total cpu time spent up to now is 88.4 secs Computing kpt #: 228 total cpu time spent up to now is 88.7 secs Computing kpt #: 229 total cpu time spent up to now is 89.1 secs Computing kpt #: 230 total cpu time spent up to now is 89.5 secs Computing kpt #: 231 total cpu time spent up to now is 89.8 secs Computing kpt #: 232 total cpu time spent up to now is 90.2 secs Computing kpt #: 233 total cpu time spent up to now is 90.6 secs Computing kpt #: 234 total cpu time spent up to now is 90.9 secs Computing kpt #: 235 total cpu time spent up to now is 91.2 secs Computing kpt #: 236 total cpu time spent up to now is 91.6 secs Computing kpt #: 237 total cpu time spent up to now is 91.9 secs Computing kpt #: 238 total cpu time spent up to now is 92.3 secs Computing kpt #: 239 total cpu time spent up to now is 92.6 secs Computing kpt #: 240 total cpu time spent up to now is 93.0 secs Computing kpt #: 241 total cpu time spent up to now is 93.3 secs Computing kpt #: 242 total cpu time spent up to now is 93.6 secs Computing kpt #: 243 total cpu time spent up to now is 94.0 secs Computing kpt #: 244 total cpu time spent up to now is 94.3 secs Computing kpt #: 245 total cpu time spent up to now is 94.6 secs Computing kpt #: 246 total cpu time spent up to now is 95.0 secs Computing kpt #: 247 total cpu time spent up to now is 95.3 secs Computing kpt #: 248 total cpu time spent up to now is 95.6 secs Computing kpt #: 249 total cpu time spent up to now is 95.9 secs Computing kpt #: 250 total cpu time spent up to now is 96.3 secs Computing kpt #: 251 total cpu time spent up to now is 96.6 secs Computing kpt #: 252 total cpu time spent up to now is 96.9 secs Computing kpt #: 253 total cpu time spent up to now is 97.2 secs Computing kpt #: 254 total cpu time spent up to now is 97.6 secs Computing kpt #: 255 total cpu time spent up to now is 97.9 secs Computing kpt #: 256 total cpu time spent up to now is 98.2 secs Computing kpt #: 257 total cpu time spent up to now is 98.5 secs Computing kpt #: 258 total cpu time spent up to now is 98.9 secs Computing kpt #: 259 total cpu time spent up to now is 99.2 secs Computing kpt #: 260 total cpu time spent up to now is 99.5 secs Computing kpt #: 261 total cpu time spent up to now is 99.9 secs Computing kpt #: 262 total cpu time spent up to now is 100.2 secs Computing kpt #: 263 total cpu time spent up to now is 100.5 secs Computing kpt #: 264 total cpu time spent up to now is 100.9 secs Computing kpt #: 265 total cpu time spent up to now is 101.2 secs Computing kpt #: 266 total cpu time spent up to now is 101.5 secs Computing kpt #: 267 total cpu time spent up to now is 101.8 secs Computing kpt #: 268 total cpu time spent up to now is 102.2 secs Computing kpt #: 269 total cpu time spent up to now is 102.5 secs Computing kpt #: 270 total cpu time spent up to now is 102.8 secs Computing kpt #: 271 total cpu time spent up to now is 103.1 secs Computing kpt #: 272 total cpu time spent up to now is 103.5 secs Computing kpt #: 273 total cpu time spent up to now is 103.8 secs Computing kpt #: 274 total cpu time spent up to now is 104.2 secs Computing kpt #: 275 total cpu time spent up to now is 104.5 secs Computing kpt #: 276 total cpu time spent up to now is 104.9 secs Computing kpt #: 277 total cpu time spent up to now is 105.2 secs Computing kpt #: 278 total cpu time spent up to now is 105.6 secs Computing kpt #: 279 total cpu time spent up to now is 105.9 secs Computing kpt #: 280 total cpu time spent up to now is 106.3 secs Computing kpt #: 281 total cpu time spent up to now is 106.7 secs Computing kpt #: 282 total cpu time spent up to now is 107.1 secs Computing kpt #: 283 total cpu time spent up to now is 107.6 secs Computing kpt #: 284 total cpu time spent up to now is 108.1 secs Computing kpt #: 285 total cpu time spent up to now is 108.6 secs Computing kpt #: 286 total cpu time spent up to now is 109.1 secs Computing kpt #: 287 total cpu time spent up to now is 109.4 secs Computing kpt #: 288 total cpu time spent up to now is 109.8 secs Computing kpt #: 289 total cpu time spent up to now is 110.2 secs Computing kpt #: 290 total cpu time spent up to now is 110.6 secs Computing kpt #: 291 total cpu time spent up to now is 110.9 secs Computing kpt #: 292 total cpu time spent up to now is 111.4 secs Computing kpt #: 293 total cpu time spent up to now is 111.8 secs Computing kpt #: 294 total cpu time spent up to now is 112.2 secs Computing kpt #: 295 total cpu time spent up to now is 112.7 secs Computing kpt #: 296 total cpu time spent up to now is 113.2 secs Computing kpt #: 297 total cpu time spent up to now is 113.5 secs Computing kpt #: 298 total cpu time spent up to now is 113.9 secs Computing kpt #: 299 total cpu time spent up to now is 114.3 secs Computing kpt #: 300 total cpu time spent up to now is 114.6 secs Computing kpt #: 301 total cpu time spent up to now is 115.0 secs Computing kpt #: 302 total cpu time spent up to now is 115.3 secs Computing kpt #: 303 total cpu time spent up to now is 115.7 secs Computing kpt #: 304 total cpu time spent up to now is 116.1 secs Computing kpt #: 305 total cpu time spent up to now is 116.4 secs Computing kpt #: 306 total cpu time spent up to now is 116.8 secs Computing kpt #: 307 total cpu time spent up to now is 117.3 secs Computing kpt #: 308 total cpu time spent up to now is 117.7 secs Computing kpt #: 309 total cpu time spent up to now is 118.0 secs Computing kpt #: 310 total cpu time spent up to now is 118.4 secs Computing kpt #: 311 total cpu time spent up to now is 118.7 secs Computing kpt #: 312 total cpu time spent up to now is 119.1 secs Computing kpt #: 313 total cpu time spent up to now is 119.4 secs Computing kpt #: 314 total cpu time spent up to now is 119.8 secs Computing kpt #: 315 total cpu time spent up to now is 120.1 secs Computing kpt #: 316 total cpu time spent up to now is 120.5 secs Computing kpt #: 317 total cpu time spent up to now is 120.8 secs Computing kpt #: 318 total cpu time spent up to now is 121.1 secs Computing kpt #: 319 total cpu time spent up to now is 121.4 secs Computing kpt #: 320 total cpu time spent up to now is 121.7 secs Computing kpt #: 321 total cpu time spent up to now is 122.1 secs Computing kpt #: 322 total cpu time spent up to now is 122.4 secs Computing kpt #: 323 total cpu time spent up to now is 122.7 secs Computing kpt #: 324 total cpu time spent up to now is 123.3 secs Computing kpt #: 325 total cpu time spent up to now is 123.6 secs Computing kpt #: 326 total cpu time spent up to now is 123.9 secs Computing kpt #: 327 total cpu time spent up to now is 124.2 secs Computing kpt #: 328 total cpu time spent up to now is 124.6 secs Computing kpt #: 329 total cpu time spent up to now is 124.9 secs ethr = 4.17E-08, avg # of iterations = 17.1 total cpu time spent up to now is 124.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3177 PWs) bands (ev): -20.4276 -20.4276 -7.0139 -7.0139 -5.1191 -5.1191 -4.8563 -4.8563 -3.2067 -3.2067 -0.3774 -0.3774 3.0227 3.0227 5.0407 5.0407 5.0955 5.0955 7.2228 7.2228 7.6068 7.6068 7.8587 7.8587 7.9450 7.9450 7.9772 7.9772 9.5604 9.5604 10.1793 10.1793 k = 0.0000 0.0000 0.0230 ( 3173 PWs) bands (ev): -20.4276 -20.4276 -7.0140 -7.0140 -5.1192 -5.1192 -4.8570 -4.8570 -3.2051 -3.2051 -0.3777 -0.3777 3.0243 3.0243 5.0347 5.0347 5.0896 5.0896 7.2348 7.2348 7.6044 7.6044 7.8287 7.8287 7.9154 7.9154 8.0327 8.0327 9.5601 9.5601 10.1888 10.1888 k = 0.0000 0.0000 0.0460 ( 3173 PWs) bands (ev): -20.4274 -20.4274 -7.0145 -7.0145 -5.1194 -5.1194 -4.8590 -4.8590 -3.2002 -3.2002 -0.3788 -0.3788 3.0289 3.0289 5.0147 5.0147 5.0746 5.0746 7.2701 7.2701 7.5930 7.5930 7.7761 7.7761 7.8790 7.8790 8.1141 8.1141 9.5596 9.5596 10.2157 10.2157 k = 0.0000 0.0000 0.0690 ( 3163 PWs) bands (ev): -20.4271 -20.4271 -7.0152 -7.0152 -5.1197 -5.1197 -4.8622 -4.8622 -3.1920 -3.1920 -0.3805 -0.3805 3.0365 3.0365 4.9773 4.9773 5.0558 5.0558 7.3270 7.3270 7.5611 7.5611 7.7362 7.7362 7.8337 7.8337 8.2015 8.2015 9.5592 9.5592 10.2549 10.2549 k = 0.0000 0.0000 0.0920 ( 3163 PWs) bands (ev): -20.4267 -20.4267 -7.0163 -7.0163 -5.1202 -5.1202 -4.8667 -4.8667 -3.1807 -3.1807 -0.3830 -0.3830 3.0471 3.0471 4.9230 4.9230 5.0353 5.0353 7.4032 7.4032 7.5053 7.5053 7.7017 7.7017 7.7955 7.7955 8.2920 8.2920 9.5596 9.5596 10.2981 10.2981 k = 0.0000 0.0000 0.1150 ( 3163 PWs) bands (ev): -20.4262 -20.4262 -7.0176 -7.0176 -5.1208 -5.1208 -4.8724 -4.8724 -3.1661 -3.1661 -0.3861 -0.3861 3.0604 3.0604 4.8554 4.8554 5.0125 5.0125 7.4355 7.4355 7.4962 7.4962 7.6389 7.6389 7.7916 7.7916 8.3847 8.3847 9.5618 9.5618 10.3369 10.3369 k = 0.0000 0.0000 0.1380 ( 3163 PWs) bands (ev): -20.4256 -20.4256 -7.0192 -7.0192 -5.1215 -5.1215 -4.8792 -4.8792 -3.1485 -3.1485 -0.3898 -0.3898 3.0764 3.0764 4.7778 4.7778 4.9870 4.9870 7.3596 7.3596 7.5530 7.5530 7.6034 7.6034 7.8115 7.8115 8.4792 8.4792 9.5667 9.5667 10.3681 10.3681 k = 0.0000 0.0000 0.1610 ( 3175 PWs) bands (ev): -20.4249 -20.4249 -7.0212 -7.0212 -5.1223 -5.1223 -4.8871 -4.8871 -3.1279 -3.1279 -0.3941 -0.3941 3.0948 3.0948 4.6928 4.6928 4.9587 4.9587 7.2808 7.2808 7.4563 7.4563 7.7224 7.7224 7.8419 7.8419 8.5751 8.5751 9.5754 9.5754 10.3937 10.3937 k = 0.0000 0.0000 0.1839 ( 3175 PWs) bands (ev): -20.4241 -20.4241 -7.0233 -7.0233 -5.1232 -5.1232 -4.8959 -4.8959 -3.1043 -3.1043 -0.3990 -0.3990 3.1152 3.1152 4.6024 4.6024 4.9281 4.9281 7.2002 7.2002 7.3541 7.3541 7.8508 7.8508 7.8786 7.8786 8.6723 8.6723 9.5891 9.5891 10.4163 10.4163 k = 0.0000 0.0000 0.2069 ( 3175 PWs) bands (ev): -20.4231 -20.4231 -7.0258 -7.0258 -5.1241 -5.1241 -4.9056 -4.9056 -3.0779 -3.0779 -0.4043 -0.4043 3.1376 3.1376 4.5083 4.5083 4.8954 4.8954 7.1171 7.1171 7.2504 7.2504 7.9154 7.9154 7.9908 7.9908 8.7706 8.7706 9.6087 9.6087 10.4373 10.4373 k = 0.0000 0.0000 0.2299 ( 3163 PWs) bands (ev): -20.4221 -20.4221 -7.0285 -7.0285 -5.1252 -5.1252 -4.9160 -4.9160 -3.0487 -3.0487 -0.4101 -0.4101 3.1613 3.1613 4.4117 4.4117 4.8611 4.8611 7.0302 7.0302 7.1491 7.1491 7.9554 7.9554 8.1362 8.1362 8.8700 8.8700 9.6354 9.6354 10.4571 10.4571 k = 0.0000 0.0000 0.2529 ( 3155 PWs) bands (ev): -20.4210 -20.4210 -7.0315 -7.0315 -5.1263 -5.1263 -4.9272 -4.9272 -3.0169 -3.0169 -0.4162 -0.4162 3.1862 3.1862 4.3135 4.3135 4.8255 4.8255 6.9374 6.9374 7.0538 7.0538 7.9950 7.9950 8.2883 8.2883 8.9702 8.9702 9.6700 9.6700 10.4752 10.4752 k = 0.0000 0.0000 0.2759 ( 3149 PWs) bands (ev): -20.4198 -20.4198 -7.0347 -7.0347 -5.1274 -5.1274 -4.9389 -4.9389 -2.9824 -2.9824 -0.4227 -0.4227 3.2116 3.2116 4.2146 4.2146 4.7890 4.7890 6.8383 6.8383 6.9663 6.9663 8.0332 8.0332 8.4462 8.4462 9.0714 9.0714 9.7132 9.7132 10.4906 10.4906 k = 0.0000 0.0000 0.2989 ( 3145 PWs) bands (ev): -20.4185 -20.4185 -7.0382 -7.0382 -5.1285 -5.1285 -4.9511 -4.9511 -2.9455 -2.9455 -0.4294 -0.4294 3.2370 3.2370 4.1156 4.1156 4.7521 4.7521 6.7352 6.7352 6.8855 6.8855 8.0693 8.0693 8.6092 8.6092 9.1732 9.1732 9.7653 9.7653 10.5013 10.5013 k = 0.0000 0.0000 0.3219 ( 3141 PWs) bands (ev): -20.4172 -20.4172 -7.0418 -7.0418 -5.1297 -5.1297 -4.9637 -4.9637 -2.9061 -2.9061 -0.4363 -0.4363 3.2619 3.2619 4.0169 4.0169 4.7151 4.7151 6.6309 6.6309 6.8096 6.8096 8.1025 8.1025 8.7768 8.7768 9.2758 9.2758 9.8266 9.8266 10.5040 10.5040 k = 0.0000 0.0000 0.3449 ( 3137 PWs) bands (ev): -20.4157 -20.4157 -7.0457 -7.0457 -5.1309 -5.1309 -4.9766 -4.9766 -2.8645 -2.8645 -0.4433 -0.4433 3.2857 3.2857 3.9189 3.9189 4.6782 4.6782 6.5277 6.5277 6.7372 6.7372 8.1324 8.1324 8.9484 8.9484 9.3788 9.3788 9.8966 9.8966 10.4946 10.4946 k = 0.0000 0.0000 0.3679 ( 3137 PWs) bands (ev): -20.4142 -20.4142 -7.0498 -7.0498 -5.1322 -5.1322 -4.9897 -4.9897 -2.8206 -2.8206 -0.4504 -0.4504 3.3075 3.3075 3.8221 3.8221 4.6417 4.6417 6.4273 6.4273 6.6675 6.6675 8.1588 8.1588 9.1238 9.1238 9.4824 9.4824 9.9746 9.9746 10.4684 10.4684 k = 0.0000 0.0000 0.3909 ( 3133 PWs) bands (ev): -20.4126 -20.4126 -7.0540 -7.0540 -5.1334 -5.1334 -5.0028 -5.0028 -2.7745 -2.7745 -0.4575 -0.4575 3.3266 3.3266 3.7266 3.7266 4.6059 4.6059 6.3307 6.3307 6.5999 6.5999 8.1814 8.1814 9.3022 9.3022 9.5862 9.5862 10.0594 10.0594 10.4217 10.4217 k = 0.0000 0.0000 0.4139 ( 3133 PWs) bands (ev): -20.4110 -20.4110 -7.0584 -7.0584 -5.1348 -5.1348 -5.0160 -5.0160 -2.7264 -2.7264 -0.4645 -0.4645 3.3423 3.3423 3.6328 3.6328 4.5711 4.5711 6.2390 6.2390 6.5343 6.5343 8.2003 8.2003 9.4832 9.4832 9.6904 9.6904 10.1487 10.1487 10.3522 10.3522 k = 0.0000 0.0000 0.4369 ( 3137 PWs) bands (ev): -20.4093 -20.4093 -7.0630 -7.0630 -5.1362 -5.1362 -5.0291 -5.0291 -2.6763 -2.6763 -0.4713 -0.4713 3.3535 3.3535 3.5409 3.5409 4.5373 4.5373 6.1529 6.1529 6.4705 6.4705 8.2153 8.2153 9.6656 9.6656 9.7946 9.7946 10.2386 10.2386 10.2599 10.2599 k = 0.0000 0.0000 0.4599 ( 3137 PWs) bands (ev): -20.4075 -20.4075 -7.0676 -7.0676 -5.1378 -5.1378 -5.0418 -5.0418 -2.6243 -2.6243 -0.4780 -0.4780 3.3587 3.3587 3.4520 3.4520 4.5049 4.5049 6.0727 6.0727 6.4085 6.4085 8.2263 8.2263 9.8467 9.8467 9.8990 9.8990 10.1452 10.1452 10.3238 10.3238 k = 0.0000 0.0000 0.4829 ( 3135 PWs) bands (ev): -20.4058 -20.4058 -7.0724 -7.0724 -5.1397 -5.1397 -5.0542 -5.0542 -2.5705 -2.5705 -0.4844 -0.4844 3.3446 3.3446 3.3790 3.3790 4.4740 4.4740 5.9988 5.9988 6.3482 6.3482 8.2330 8.2330 9.9969 9.9969 10.0087 10.0087 10.0317 10.0317 10.3844 10.3844 k = 0.0000 0.0000 0.5059 ( 3135 PWs) bands (ev): -20.4039 -20.4039 -7.0773 -7.0773 -5.1420 -5.1420 -5.0660 -5.0660 -2.5150 -2.5150 -0.4906 -0.4906 3.2704 3.2704 3.3620 3.3620 4.4447 4.4447 5.9314 5.9314 6.2895 6.2895 8.2350 8.2350 9.8725 9.8725 10.1025 10.1025 10.1598 10.1598 10.3171 10.3171 k = 0.0000 0.0000 0.5289 ( 3141 PWs) bands (ev): -20.4021 -20.4021 -7.0822 -7.0822 -5.1449 -5.1449 -5.0768 -5.0768 -2.4578 -2.4578 -0.4964 -0.4964 3.1875 3.1875 3.3493 3.3493 4.4172 4.4172 5.8703 5.8703 6.2325 6.2325 8.2317 8.2317 9.7295 9.7295 10.1777 10.1777 10.1916 10.1916 10.2586 10.2586 k = 0.0000 0.0000 0.5518 ( 3137 PWs) bands (ev): -20.4002 -20.4002 -7.0872 -7.0872 -5.1486 -5.1486 -5.0865 -5.0865 -2.3991 -2.3991 -0.5018 -0.5018 3.1060 3.1060 3.3309 3.3309 4.3917 4.3917 5.8149 5.8149 6.1772 6.1772 8.2222 8.2222 9.5881 9.5881 10.1157 10.1157 10.1666 10.1666 10.3283 10.3283 k = 0.0000 0.0000 0.5748 ( 3129 PWs) bands (ev): -20.3983 -20.3983 -7.0922 -7.0922 -5.1536 -5.1536 -5.0947 -5.0947 -2.3389 -2.3389 -0.5068 -0.5068 3.0265 3.0265 3.3061 3.3061 4.3682 4.3682 5.7646 5.7646 6.1235 6.1235 8.2054 8.2054 9.4516 9.4516 10.0335 10.0335 10.1184 10.1184 10.3074 10.3074 k = 0.0000 0.0000 0.5978 ( 3125 PWs) bands (ev): -20.3964 -20.3964 -7.0972 -7.0972 -5.1598 -5.1598 -5.1012 -5.1012 -2.2773 -2.2773 -0.5113 -0.5113 2.9492 2.9492 3.2749 3.2749 4.3469 4.3469 5.7183 5.7183 6.0715 6.0715 8.1803 8.1803 9.3221 9.3221 9.9538 9.9538 10.0643 10.0643 10.2221 10.2221 k = 0.0000 0.0000 0.6208 ( 3123 PWs) bands (ev): -20.3945 -20.3945 -7.1022 -7.1022 -5.1673 -5.1673 -5.1060 -5.1060 -2.2145 -2.2145 -0.5154 -0.5154 2.8744 2.8744 3.2377 3.2377 4.3279 4.3279 5.6750 5.6750 6.0213 6.0213 8.1456 8.1456 9.2012 9.2012 9.8781 9.8781 10.0086 10.0086 10.1375 10.1375 k = 0.0000 0.0000 0.6438 ( 3125 PWs) bands (ev): -20.3926 -20.3926 -7.1072 -7.1072 -5.1758 -5.1758 -5.1094 -5.1094 -2.1505 -2.1505 -0.5190 -0.5190 2.8019 2.8019 3.1950 3.1950 4.3113 4.3113 5.6330 5.6330 5.9727 5.9727 8.1003 8.1003 9.0900 9.0900 9.8070 9.8070 9.9530 9.9530 10.0609 10.0609 k = 0.0000 0.0000 0.6668 ( 3129 PWs) bands (ev): -20.3907 -20.3907 -7.1122 -7.1122 -5.1850 -5.1850 -5.1117 -5.1117 -2.0855 -2.0855 -0.5221 -0.5221 2.7320 2.7320 3.1475 3.1475 4.2973 4.2973 5.5912 5.5912 5.9258 5.9258 8.0437 8.0437 8.9892 8.9892 9.7413 9.7413 9.8982 9.8982 9.9960 9.9960 k = 0.0000 0.0000 0.6898 ( 3137 PWs) bands (ev): -20.3888 -20.3888 -7.1170 -7.1170 -5.1946 -5.1946 -5.1132 -5.1132 -2.0196 -2.0196 -0.5246 -0.5246 2.6646 2.6646 3.0958 3.0958 4.2859 4.2859 5.5481 5.5481 5.8807 5.8807 7.9757 7.9757 8.8992 8.8992 9.6817 9.6817 9.8447 9.8447 9.9449 9.9449 k = 0.0000 0.0000 0.7128 ( 3139 PWs) bands (ev): -20.3870 -20.3870 -7.1218 -7.1218 -5.2043 -5.2043 -5.1140 -5.1140 -1.9529 -1.9529 -0.5267 -0.5267 2.5998 2.5998 3.0407 3.0407 4.2772 4.2772 5.5025 5.5025 5.8372 5.8372 7.8966 7.8966 8.8201 8.8201 9.6289 9.6289 9.7927 9.7927 9.9084 9.9084 k = 0.0000 0.0000 0.7358 ( 3143 PWs) bands (ev): -20.3852 -20.3852 -7.1265 -7.1265 -5.2139 -5.2139 -5.1144 -5.1144 -1.8856 -1.8856 -0.5283 -0.5283 2.5376 2.5376 2.9831 2.9831 4.2714 4.2714 5.4535 5.4535 5.7955 5.7955 7.8073 7.8073 8.7514 8.7514 9.5838 9.5838 9.7425 9.7425 9.8864 9.8864 k = 0.0000 0.0000 0.7588 ( 3147 PWs) bands (ev): -20.3834 -20.3834 -7.1311 -7.1311 -5.2233 -5.2233 -5.1145 -5.1145 -1.8179 -1.8179 -0.5295 -0.5295 2.4780 2.4780 2.9235 2.9235 4.2684 4.2684 5.4004 5.4004 5.7555 5.7555 7.7094 7.7094 8.6926 8.6926 9.5473 9.5473 9.6940 9.6940 9.8781 9.8781 k = 0.0000 0.0000 0.7818 ( 3143 PWs) bands (ev): -20.3816 -20.3816 -7.1355 -7.1355 -5.2325 -5.2325 -5.1143 -5.1143 -1.7499 -1.7499 -0.5302 -0.5302 2.4210 2.4210 2.8628 2.8628 4.2685 4.2685 5.3429 5.3429 5.7171 5.7171 7.6043 7.6043 8.6424 8.6424 9.5204 9.5204 9.6474 9.6474 9.8825 9.8825 k = 0.0000 0.0000 0.8048 ( 3131 PWs) bands (ev): -20.3799 -20.3799 -7.1398 -7.1398 -5.2414 -5.2414 -5.1140 -5.1140 -1.6819 -1.6819 -0.5304 -0.5304 2.3667 2.3667 2.8015 2.8015 4.2715 4.2715 5.2809 5.2809 5.6805 5.6805 7.4936 7.4936 8.5996 8.5996 9.5038 9.5038 9.6026 9.6026 9.8984 9.8984 k = 0.0000 0.0000 0.8278 ( 3133 PWs) bands (ev): -20.3782 -20.3782 -7.1440 -7.1440 -5.2499 -5.2499 -5.1135 -5.1135 -1.6141 -1.6141 -0.5303 -0.5303 2.3152 2.3152 2.7403 2.7403 4.2776 4.2776 5.2149 5.2149 5.6457 5.6457 7.3789 7.3789 8.5625 8.5625 9.4984 9.4984 9.5599 9.5599 9.9244 9.9244 k = 0.0000 0.0000 0.8508 ( 3137 PWs) bands (ev): -20.3766 -20.3766 -7.1479 -7.1479 -5.2581 -5.2581 -5.1130 -5.1130 -1.5467 -1.5467 -0.5298 -0.5298 2.2663 2.2663 2.6796 2.6796 4.2868 4.2868 5.1452 5.1452 5.6126 5.6126 7.2616 7.2616 8.5298 8.5298 9.5042 9.5042 9.5195 9.5195 9.9592 9.9592 k = 0.0000 0.0000 0.8738 ( 3141 PWs) bands (ev): -20.3751 -20.3751 -7.1517 -7.1517 -5.2658 -5.2658 -5.1123 -5.1123 -1.4800 -1.4800 -0.5290 -0.5290 2.2201 2.2201 2.6199 2.6199 4.2991 4.2991 5.0728 5.0728 5.5812 5.5812 7.1430 7.1430 8.5002 8.5002 9.4801 9.4801 9.5228 9.5228 10.0019 10.0019 k = 0.0000 0.0000 0.8968 ( 3145 PWs) bands (ev): -20.3736 -20.3736 -7.1554 -7.1554 -5.2730 -5.2730 -5.1116 -5.1116 -1.4142 -1.4142 -0.5279 -0.5279 2.1767 2.1767 2.5617 2.5617 4.3144 4.3144 4.9984 4.9984 5.5517 5.5517 7.0241 7.0241 8.4726 8.4726 9.4437 9.4437 9.5520 9.5520 10.0514 10.0514 k = 0.0000 0.0000 0.9197 ( 3153 PWs) bands (ev): -20.3722 -20.3722 -7.1588 -7.1588 -5.2798 -5.2798 -5.1109 -5.1109 -1.3498 -1.3498 -0.5266 -0.5266 2.1361 2.1361 2.5054 2.5054 4.3327 4.3327 4.9229 4.9229 5.5239 5.5239 6.9060 6.9060 8.4465 8.4465 9.4094 9.4094 9.5920 9.5920 10.1068 10.1068 k = 0.0000 0.0000 0.9427 ( 3141 PWs) bands (ev): -20.3709 -20.3709 -7.1620 -7.1620 -5.2862 -5.2862 -5.1101 -5.1101 -1.2870 -1.2870 -0.5251 -0.5251 2.0982 2.0982 2.4514 2.4514 4.3539 4.3539 4.8474 4.8474 5.4980 5.4980 6.7894 6.7894 8.4214 8.4214 9.3773 9.3773 9.6416 9.6416 10.1673 10.1673 k = 0.0000 0.0000 0.9657 ( 3145 PWs) bands (ev): -20.3696 -20.3696 -7.1650 -7.1650 -5.2921 -5.2921 -5.1094 -5.1094 -1.2263 -1.2263 -0.5235 -0.5235 2.0630 2.0630 2.3998 2.3998 4.3779 4.3779 4.7729 4.7729 5.4739 5.4739 6.6752 6.6752 8.3973 8.3973 9.3475 9.3475 9.6995 9.6995 10.2322 10.2322 k = 0.0000 0.0000 0.9887 ( 3143 PWs) bands (ev): -20.3685 -20.3685 -7.1678 -7.1678 -5.2975 -5.2975 -5.1087 -5.1087 -1.1680 -1.1680 -0.5218 -0.5218 2.0307 2.0307 2.3511 2.3511 4.4044 4.4044 4.7004 4.7004 5.4516 5.4516 6.5641 6.5641 8.3742 8.3742 9.3199 9.3199 9.7640 9.7640 10.3007 10.3007 k = 0.0000 0.0000 1.0117 ( 3141 PWs) bands (ev): -20.3674 -20.3674 -7.1704 -7.1704 -5.3024 -5.3024 -5.1080 -5.1080 -1.1125 -1.1125 -0.5200 -0.5200 2.0011 2.0011 2.3055 2.3055 4.4331 4.4331 4.6309 4.6309 5.4311 5.4311 6.4568 6.4568 8.3522 8.3522 9.2947 9.2947 9.8336 9.8336 10.3721 10.3721 k = 0.0000 0.0000 1.0347 ( 3137 PWs) bands (ev): -20.3664 -20.3664 -7.1727 -7.1727 -5.3069 -5.3069 -5.1073 -5.1073 -1.0603 -1.0603 -0.5183 -0.5183 1.9743 1.9743 2.2634 2.2634 4.4630 4.4630 4.5657 4.5657 5.4125 5.4125 6.3541 6.3541 8.3317 8.3317 9.2718 9.2718 9.9064 9.9064 10.4454 10.4454 k = 0.0000 0.0000 1.0577 ( 3137 PWs) bands (ev): -20.3655 -20.3655 -7.1748 -7.1748 -5.3109 -5.3109 -5.1067 -5.1067 -1.0119 -1.0119 -0.5166 -0.5166 1.9504 1.9504 2.2248 2.2248 4.4851 4.4851 4.5144 4.5144 5.3958 5.3958 6.2568 6.2568 8.3127 8.3127 9.2513 9.2513 9.9804 9.9804 10.5198 10.5198 k = 0.0000 0.0000 1.0807 ( 3137 PWs) bands (ev): -20.3647 -20.3647 -7.1766 -7.1766 -5.3144 -5.3144 -5.1061 -5.1061 -0.9677 -0.9677 -0.5150 -0.5150 1.9292 1.9292 2.1901 2.1901 4.4432 4.4432 4.5333 4.5333 5.3808 5.3808 6.1658 6.1658 8.2954 8.2954 9.2331 9.2331 10.0536 10.0536 10.5940 10.5940 k = 0.0000 0.0000 1.1037 ( 3137 PWs) bands (ev): -20.3640 -20.3640 -7.1783 -7.1783 -5.3175 -5.3175 -5.1056 -5.1056 -0.9282 -0.9282 -0.5136 -0.5136 1.9109 1.9109 2.1596 2.1596 4.3939 4.3939 4.5655 4.5655 5.3677 5.3677 6.0822 6.0822 8.2802 8.2802 9.2174 9.2174 10.1238 10.1238 10.6666 10.6666 k = 0.0000 0.0000 1.1267 ( 3141 PWs) bands (ev): -20.3635 -20.3635 -7.1796 -7.1796 -5.3200 -5.3200 -5.1052 -5.1052 -0.8939 -0.8939 -0.5123 -0.5123 1.8953 1.8953 2.1333 2.1333 4.3506 4.3506 4.5975 4.5975 5.3564 5.3564 6.0073 6.0073 8.2670 8.2670 9.2040 9.2040 10.1889 10.1889 10.7356 10.7356 k = 0.0000 0.0000 1.1497 ( 3139 PWs) bands (ev): -20.3630 -20.3630 -7.1808 -7.1808 -5.3221 -5.3221 -5.1048 -5.1048 -0.8652 -0.8652 -0.5112 -0.5112 1.8826 1.8826 2.1115 2.1115 4.3141 4.3141 4.6272 4.6272 5.3470 5.3470 5.9425 5.9425 8.2560 8.2560 9.1931 9.1931 10.2466 10.2466 10.7988 10.7988 k = 0.0000 0.0000 1.1727 ( 3133 PWs) bands (ev): -20.3626 -20.3626 -7.1816 -7.1816 -5.3238 -5.3238 -5.1045 -5.1045 -0.8424 -0.8424 -0.5103 -0.5103 1.8728 1.8728 2.0943 2.0943 4.2853 4.2853 4.6531 4.6531 5.3394 5.3394 5.8895 5.8895 8.2474 8.2474 9.1845 9.1845 10.2945 10.2945 10.8532 10.8532 k = 0.0000 0.0000 1.1957 ( 3133 PWs) bands (ev): -20.3623 -20.3623 -7.1823 -7.1823 -5.3249 -5.3249 -5.1043 -5.1043 -0.8258 -0.8258 -0.5096 -0.5096 1.8657 1.8657 2.0820 2.0820 4.2644 4.2644 4.6734 4.6734 5.3339 5.3339 5.8499 5.8499 8.2412 8.2412 9.1785 9.1785 10.3305 10.3305 10.8956 10.8956 k = 0.0000 0.0000 1.2187 ( 3136 PWs) bands (ev): -20.3622 -20.3622 -7.1826 -7.1826 -5.3256 -5.3256 -5.1042 -5.1042 -0.8158 -0.8158 -0.5093 -0.5093 1.8615 1.8615 2.0745 2.0745 4.2517 4.2517 4.6863 4.6863 5.3305 5.3305 5.8254 5.8254 8.2375 8.2375 9.1748 9.1748 10.3529 10.3529 10.9227 10.9227 k = 0.0000 0.0000 1.2417 ( 3134 PWs) bands (ev): -20.3621 -20.3621 -7.1828 -7.1828 -5.3259 -5.3259 -5.1042 -5.1042 -0.8125 -0.8125 -0.5091 -0.5091 1.8600 1.8600 2.0720 2.0720 4.2475 4.2475 4.6908 4.6908 5.3294 5.3294 5.8171 5.8171 8.2362 8.2362 9.1736 9.1736 10.3605 10.3605 10.9321 10.9321 k = 0.0000 0.0000 1.2417 ( 3134 PWs) bands (ev): -20.3621 -20.3621 -7.1828 -7.1828 -5.3259 -5.3259 -5.1042 -5.1042 -0.8125 -0.8125 -0.5091 -0.5091 1.8600 1.8600 2.0720 2.0720 4.2475 4.2475 4.6908 4.6908 5.3294 5.3294 5.8171 5.8171 8.2362 8.2362 9.1736 9.1736 10.3605 10.3605 10.9321 10.9321 k =-0.0081 0.0183 1.2417 ( 3134 PWs) bands (ev): -20.3622 -20.3622 -7.1827 -7.1827 -5.3257 -5.3257 -5.1042 -5.1042 -0.8120 -0.8120 -0.5135 -0.5135 1.8658 1.8658 2.0730 2.0730 4.2470 4.2470 4.6918 4.6918 5.3285 5.3285 5.8162 5.8162 8.2408 8.2408 9.1765 9.1765 10.3596 10.3596 10.9336 10.9336 k =-0.0161 0.0367 1.2417 ( 3126 PWs) bands (ev): -20.3623 -20.3623 -7.1824 -7.1824 -5.3251 -5.3251 -5.1044 -5.1044 -0.8106 -0.8106 -0.5265 -0.5265 1.8830 1.8830 2.0761 2.0761 4.2453 4.2453 4.6947 4.6947 5.3258 5.3258 5.8134 5.8134 8.2545 8.2545 9.1852 9.1852 10.3568 10.3568 10.9383 10.9383 k =-0.0242 0.0550 1.2417 ( 3132 PWs) bands (ev): -20.3625 -20.3625 -7.1819 -7.1819 -5.3242 -5.3242 -5.1047 -5.1047 -0.8083 -0.8083 -0.5478 -0.5478 1.9112 1.9112 2.0812 2.0812 4.2423 4.2423 4.6997 4.6997 5.3218 5.3218 5.8088 5.8088 8.2771 8.2771 9.1996 9.1996 10.3523 10.3523 10.9461 10.9461 k =-0.0323 0.0733 1.2417 ( 3136 PWs) bands (ev): -20.3628 -20.3628 -7.1813 -7.1813 -5.3229 -5.3229 -5.1051 -5.1051 -0.8050 -0.8050 -0.5767 -0.5767 1.9497 1.9497 2.0883 2.0883 4.2380 4.2380 4.7066 4.7066 5.3168 5.3168 5.8027 5.8027 8.3081 8.3081 9.2196 9.2196 10.3459 10.3459 10.9571 10.9571 k =-0.0403 0.0917 1.2417 ( 3140 PWs) bands (ev): -20.3631 -20.3631 -7.1804 -7.1804 -5.3212 -5.3212 -5.1056 -5.1056 -0.8009 -0.8009 -0.6125 -0.6125 1.9976 1.9976 2.0975 2.0975 4.2321 4.2321 4.7155 4.7155 5.3114 5.3114 5.7952 5.7952 8.3469 8.3469 9.2448 9.2448 10.3376 10.3376 10.9714 10.9714 k =-0.0484 0.1100 1.2417 ( 3136 PWs) bands (ev): -20.3636 -20.3636 -7.1794 -7.1794 -5.3192 -5.3192 -5.1063 -5.1063 -0.7960 -0.7960 -0.6543 -0.6543 2.0541 2.0541 2.1088 2.1088 4.2243 4.2243 4.7264 4.7264 5.3064 5.3064 5.7865 5.7865 8.3928 8.3928 9.2750 9.2750 10.3275 10.3275 10.9891 10.9891 k =-0.0484 0.1100 1.2417 ( 3136 PWs) bands (ev): -20.3636 -20.3636 -7.1794 -7.1794 -5.3192 -5.3192 -5.1063 -5.1063 -0.7960 -0.7960 -0.6543 -0.6543 2.0541 2.0541 2.1088 2.1088 4.2243 4.2243 4.7264 4.7264 5.3064 5.3064 5.7865 5.7865 8.3928 8.3928 9.2750 9.2750 10.3275 10.3275 10.9891 10.9891 k =-0.0550 0.1251 1.2252 ( 3136 PWs) bands (ev): -20.3640 -20.3640 -7.1784 -7.1784 -5.3171 -5.3171 -5.1069 -5.1069 -0.7931 -0.7931 -0.6925 -0.6925 2.1061 2.1061 2.1215 2.1215 4.2188 4.2188 4.7346 4.7346 5.3035 5.3035 5.7831 5.7831 8.4361 8.4361 9.3040 9.3040 10.3138 10.3138 11.0014 11.0014 k =-0.0617 0.1402 1.2087 ( 3144 PWs) bands (ev): -20.3646 -20.3646 -7.1771 -7.1771 -5.3147 -5.3147 -5.1075 -5.1075 -0.7930 -0.7930 -0.7336 -0.7336 2.1346 2.1346 2.1665 2.1665 4.2166 4.2166 4.7398 4.7398 5.3028 5.3028 5.7878 5.7878 8.4844 8.4844 9.3370 9.3370 10.2909 10.2909 11.0069 11.0069 k =-0.0683 0.1553 1.1922 ( 3145 PWs) bands (ev): -20.3652 -20.3652 -7.1757 -7.1757 -5.3119 -5.3119 -5.1080 -5.1080 -0.7960 -0.7960 -0.7764 -0.7764 2.1530 2.1530 2.2291 2.2291 4.2180 4.2180 4.7425 4.7425 5.3044 5.3044 5.8005 5.8005 8.5373 8.5373 9.3736 9.3736 10.2591 10.2591 11.0066 11.0066 k =-0.0750 0.1704 1.1757 ( 3137 PWs) bands (ev): -20.3660 -20.3660 -7.1740 -7.1740 -5.3089 -5.3089 -5.1084 -5.1084 -0.8232 -0.8232 -0.7992 -0.7992 2.1735 2.1735 2.2958 2.2958 4.2232 4.2232 4.7436 4.7436 5.3086 5.3086 5.8209 5.8209 8.5941 8.5941 9.4134 9.4134 10.2189 10.2189 11.0018 11.0018 k =-0.0816 0.1855 1.1592 ( 3141 PWs) bands (ev): -20.3668 -20.3668 -7.1722 -7.1722 -5.3057 -5.3057 -5.1085 -5.1085 -0.8692 -0.8692 -0.8069 -0.8069 2.1959 2.1959 2.3653 2.3653 4.2324 4.2324 4.7441 4.7441 5.3156 5.3156 5.8483 5.8483 8.6543 8.6543 9.4557 9.4557 10.1709 10.1709 10.9942 10.9942 k =-0.0882 0.2006 1.1427 ( 3134 PWs) bands (ev): -20.3678 -20.3678 -7.1702 -7.1702 -5.3025 -5.3025 -5.1082 -5.1082 -0.9163 -0.9163 -0.8163 -0.8163 2.2196 2.2196 2.4367 2.4367 4.2460 4.2460 4.7452 4.7452 5.3256 5.3256 5.8821 5.8821 8.7169 8.7169 9.4998 9.4998 10.1159 10.1159 10.9855 10.9855 k =-0.0949 0.2157 1.1262 ( 3135 PWs) bands (ev): -20.3688 -20.3688 -7.1682 -7.1682 -5.2994 -5.2994 -5.1074 -5.1074 -0.9639 -0.9639 -0.8275 -0.8275 2.2439 2.2439 2.5089 2.5089 4.2643 4.2643 4.7481 4.7481 5.3386 5.3386 5.9215 5.9215 8.7813 8.7813 9.5450 9.5450 10.0550 10.0550 10.9776 10.9776 k =-0.1015 0.2308 1.1097 ( 3139 PWs) bands (ev): -20.3698 -20.3698 -7.1660 -7.1660 -5.2965 -5.2965 -5.1060 -5.1060 -1.0116 -1.0116 -0.8404 -0.8404 2.2684 2.2684 2.5809 2.5809 4.2877 4.2877 4.7542 4.7542 5.3548 5.3548 5.9659 5.9659 8.8464 8.8464 9.5900 9.5900 9.9896 9.9896 10.9723 10.9723 k =-0.1082 0.2459 1.0932 ( 3143 PWs) bands (ev): -20.3710 -20.3710 -7.1638 -7.1638 -5.2940 -5.2940 -5.1037 -5.1037 -1.0590 -1.0590 -0.8547 -0.8547 2.2923 2.2923 2.6518 2.6518 4.3167 4.3167 4.7647 4.7647 5.3743 5.3743 6.0145 6.0145 8.9110 8.9110 9.6333 9.6333 9.9217 9.9217 10.9712 10.9712 k =-0.1148 0.2609 1.0767 ( 3145 PWs) bands (ev): -20.3721 -20.3721 -7.1615 -7.1615 -5.2920 -5.2920 -5.1006 -5.1006 -1.1059 -1.1059 -0.8702 -0.8702 2.3151 2.3151 2.7204 2.7204 4.3515 4.3515 4.7810 4.7810 5.3968 5.3968 6.0667 6.0667 8.9735 8.9735 9.6713 9.6713 9.8553 9.8553 10.9760 10.9760 k =-0.1214 0.2760 1.0602 ( 3149 PWs) bands (ev): -20.3734 -20.3734 -7.1592 -7.1592 -5.2905 -5.2905 -5.0966 -5.0966 -1.1521 -1.1521 -0.8867 -0.8867 2.3362 2.3362 2.7857 2.7857 4.3926 4.3926 4.8042 4.8042 5.4224 5.4224 6.1219 6.1219 9.0317 9.0317 9.6921 9.6921 9.8036 9.8036 10.9882 10.9882 k =-0.1281 0.2911 1.0437 ( 3157 PWs) bands (ev): -20.3747 -20.3747 -7.1569 -7.1569 -5.2896 -5.2896 -5.0915 -5.0915 -1.1972 -1.1972 -0.9039 -0.9039 2.3553 2.3553 2.8468 2.8468 4.4402 4.4402 4.8354 4.8354 5.4509 5.4509 6.1796 6.1796 9.0827 9.0827 9.6678 9.6678 9.7964 9.7964 11.0090 11.0090 k =-0.1347 0.3062 1.0273 ( 3154 PWs) bands (ev): -20.3760 -20.3760 -7.1547 -7.1547 -5.2894 -5.2894 -5.0854 -5.0854 -1.2412 -1.2412 -0.9216 -0.9216 2.3719 2.3719 2.9028 2.9028 4.4945 4.4945 4.8754 4.8754 5.4820 5.4820 6.2392 6.2392 9.1220 9.1220 9.6175 9.6175 9.8182 9.8182 11.0395 11.0395 k =-0.1414 0.3213 1.0108 ( 3156 PWs) bands (ev): -20.3773 -20.3773 -7.1525 -7.1525 -5.2899 -5.2899 -5.0783 -5.0783 -1.2839 -1.2839 -0.9397 -0.9397 2.3860 2.3860 2.9531 2.9531 4.5555 4.5555 4.9251 4.9251 5.5155 5.5155 6.3002 6.3002 9.1431 9.1431 9.5724 9.5724 9.8433 9.8433 11.0802 11.0802 k =-0.1480 0.3364 0.9943 ( 3159 PWs) bands (ev): -20.3786 -20.3786 -7.1503 -7.1503 -5.2909 -5.2909 -5.0703 -5.0703 -1.3251 -1.3251 -0.9579 -0.9579 2.3973 2.3973 2.9973 2.9973 4.6232 4.6232 4.9847 4.9847 5.5511 5.5511 6.3623 6.3623 9.1397 9.1397 9.5441 9.5441 9.8658 9.8658 11.1312 11.1312 k =-0.1546 0.3515 0.9778 ( 3157 PWs) bands (ev): -20.3799 -20.3799 -7.1483 -7.1483 -5.2926 -5.2926 -5.0615 -5.0615 -1.3647 -1.3647 -0.9761 -0.9761 2.4059 2.4059 3.0352 3.0352 4.6975 4.6975 5.0543 5.0543 5.5884 5.5884 6.4249 6.4249 9.1111 9.1111 9.5345 9.5345 9.8844 9.8844 11.1921 11.1921 k =-0.1613 0.3666 0.9613 ( 3147 PWs) bands (ev): -20.3812 -20.3812 -7.1463 -7.1463 -5.2947 -5.2947 -5.0520 -5.0520 -1.4026 -1.4026 -0.9942 -0.9942 2.4119 2.4119 3.0671 3.0671 4.7781 4.7781 5.1339 5.1339 5.6272 5.6272 6.4876 6.4876 9.0634 9.0634 9.5374 9.5374 9.8988 9.8988 11.2612 11.2612 k =-0.1679 0.3817 0.9448 ( 3145 PWs) bands (ev): -20.3825 -20.3825 -7.1444 -7.1444 -5.2972 -5.2972 -5.0420 -5.0420 -1.4387 -1.4387 -1.0118 -1.0118 2.4155 2.4155 3.0931 3.0931 4.8644 4.8644 5.2228 5.2228 5.6669 5.6669 6.5499 6.5499 9.0049 9.0049 9.5444 9.5444 9.9093 9.9093 11.3121 11.3121 k =-0.1746 0.3968 0.9283 ( 3149 PWs) bands (ev): -20.3838 -20.3838 -7.1426 -7.1426 -5.3000 -5.3000 -5.0317 -5.0317 -1.4729 -1.4729 -1.0291 -1.0291 2.4169 2.4169 3.1138 3.1138 4.9562 4.9562 5.3204 5.3204 5.7072 5.7072 6.6115 6.6115 8.9417 8.9417 9.5492 9.5492 9.9161 9.9161 11.2208 11.2208 k =-0.1812 0.4119 0.9118 ( 3143 PWs) bands (ev): -20.3851 -20.3851 -7.1410 -7.1410 -5.3030 -5.3030 -5.0211 -5.0211 -1.5053 -1.5053 -1.0457 -1.0457 2.4164 2.4164 3.1298 3.1298 5.0528 5.0528 5.4259 5.4259 5.7477 5.7477 6.6717 6.6717 8.8776 8.8776 9.5479 9.5479 9.9194 9.9194 11.0907 11.0907 k =-0.1879 0.4270 0.8953 ( 3145 PWs) bands (ev): -20.3863 -20.3863 -7.1395 -7.1395 -5.3061 -5.3061 -5.0104 -5.0104 -1.5355 -1.5355 -1.0616 -1.0616 2.4142 2.4142 3.1417 3.1417 5.1534 5.1534 5.5381 5.5381 5.7882 5.7882 6.7301 6.7301 8.8150 8.8150 9.5382 9.5382 9.9189 9.9189 10.9421 10.9421 k =-0.1945 0.4421 0.8788 ( 3151 PWs) bands (ev): -20.3874 -20.3874 -7.1381 -7.1381 -5.3093 -5.3093 -4.9998 -4.9998 -1.5638 -1.5638 -1.0767 -1.0767 2.4108 2.4108 3.1503 3.1503 5.2574 5.2574 5.6556 5.6556 5.8286 5.8286 6.7862 6.7862 8.7551 8.7551 9.5183 9.5183 9.9138 9.9138 10.7881 10.7881 k =-0.2011 0.4572 0.8623 ( 3155 PWs) bands (ev): -20.3885 -20.3885 -7.1368 -7.1368 -5.3125 -5.3125 -4.9895 -4.9895 -1.5899 -1.5899 -1.0909 -1.0909 2.4064 2.4064 3.1561 3.1561 5.3637 5.3637 5.7752 5.7752 5.8705 5.8705 6.8394 6.8394 8.6990 8.6990 9.4870 9.4870 9.9024 9.9024 10.6378 10.6378 k =-0.2078 0.4723 0.8458 ( 3157 PWs) bands (ev): -20.3895 -20.3895 -7.1357 -7.1357 -5.3156 -5.3156 -4.9795 -4.9795 -1.6139 -1.6139 -1.1042 -1.1042 2.4013 2.4013 3.1596 3.1596 5.4714 5.4714 5.8767 5.8767 5.9327 5.9327 6.8893 6.8893 8.6473 8.6473 9.4436 9.4436 9.8811 9.8811 10.4973 10.4973 k =-0.2144 0.4874 0.8293 ( 3153 PWs) bands (ev): -20.3904 -20.3904 -7.1347 -7.1347 -5.3186 -5.3186 -4.9701 -4.9701 -1.6357 -1.6357 -1.1163 -1.1163 2.3957 2.3957 3.1615 3.1615 5.5790 5.5790 5.9260 5.9260 6.0477 6.0477 6.9351 6.9351 8.6003 8.6003 9.3875 9.3875 9.8450 9.8450 10.3710 10.3710 k =-0.2211 0.5025 0.8128 ( 3153 PWs) bands (ev): -20.3913 -20.3913 -7.1338 -7.1338 -5.3213 -5.3213 -4.9613 -4.9613 -1.6552 -1.6552 -1.1274 -1.1274 2.3901 2.3901 3.1622 3.1622 5.6850 5.6850 5.9613 5.9613 6.1757 6.1757 6.9763 6.9763 8.5583 8.5583 9.3194 9.3194 9.7881 9.7881 10.2619 10.2619 k =-0.2277 0.5176 0.7964 ( 3152 PWs) bands (ev): -20.3921 -20.3921 -7.1330 -7.1330 -5.3239 -5.3239 -4.9532 -4.9532 -1.6726 -1.6726 -1.1373 -1.1373 2.3845 2.3845 3.1619 3.1619 5.7871 5.7871 5.9928 5.9928 6.3049 6.3049 7.0121 7.0121 8.5213 8.5213 9.2417 9.2417 9.7075 9.7075 10.1712 10.1712 k =-0.2343 0.5327 0.7799 ( 3156 PWs) bands (ev): -20.3928 -20.3928 -7.1323 -7.1323 -5.3261 -5.3261 -4.9460 -4.9460 -1.6876 -1.6876 -1.1459 -1.1459 2.3793 2.3793 3.1611 3.1611 5.8818 5.8818 6.0231 6.0231 6.4320 6.4320 7.0417 7.0417 8.4893 8.4893 9.1581 9.1581 9.6079 9.6079 10.0982 10.0982 k =-0.2410 0.5478 0.7634 ( 3162 PWs) bands (ev): -20.3933 -20.3933 -7.1317 -7.1317 -5.3281 -5.3281 -4.9397 -4.9397 -1.7004 -1.7004 -1.1533 -1.1533 2.3745 2.3745 3.1600 3.1600 5.9622 5.9622 6.0567 6.0567 6.5545 6.5545 7.0641 7.0641 8.4623 8.4623 9.0738 9.0738 9.4995 9.4995 10.0410 10.0410 k =-0.2476 0.5629 0.7469 ( 3156 PWs) bands (ev): -20.3938 -20.3938 -7.1313 -7.1313 -5.3298 -5.3298 -4.9344 -4.9344 -1.7109 -1.7109 -1.1594 -1.1594 2.3704 2.3704 3.1589 3.1589 6.0160 6.0160 6.1030 6.1030 6.6694 6.6694 7.0780 7.0780 8.4400 8.4400 8.9946 8.9946 9.3935 9.3935 9.9973 9.9973 k =-0.2543 0.5780 0.7304 ( 3154 PWs) bands (ev): -20.3942 -20.3942 -7.1309 -7.1309 -5.3311 -5.3311 -4.9303 -4.9303 -1.7190 -1.7190 -1.1642 -1.1642 2.3671 2.3671 3.1578 3.1578 6.0441 6.0441 6.1577 6.1577 6.7735 6.7735 7.0821 7.0821 8.4224 8.4224 8.9260 8.9260 9.2995 9.2995 9.9650 9.9650 k =-0.2609 0.5931 0.7139 ( 3150 PWs) bands (ev): -20.3945 -20.3945 -7.1307 -7.1307 -5.3320 -5.3320 -4.9273 -4.9273 -1.7248 -1.7248 -1.1676 -1.1676 2.3646 2.3646 3.1569 3.1569 6.0595 6.0595 6.2047 6.2047 6.8632 6.8632 7.0750 7.0750 8.4096 8.4096 8.8730 8.8730 9.2256 9.2256 9.9429 9.9429 k =-0.2676 0.6082 0.6974 ( 3146 PWs) bands (ev): -20.3946 -20.3946 -7.1306 -7.1306 -5.3326 -5.3326 -4.9255 -4.9255 -1.7283 -1.7283 -1.1697 -1.1697 2.3631 2.3631 3.1564 3.1564 6.0677 6.0677 6.2353 6.2353 6.9333 6.9333 7.0569 7.0569 8.4018 8.4018 8.8395 8.8395 9.1783 9.1783 9.9300 9.9300 k =-0.2742 0.6233 0.6809 ( 3146 PWs) bands (ev): -20.3947 -20.3947 -7.1305 -7.1305 -5.3328 -5.3328 -4.9248 -4.9248 -1.7295 -1.7295 -1.1704 -1.1704 2.3626 2.3626 3.1562 3.1562 6.0702 6.0702 6.2459 6.2459 6.9665 6.9665 7.0415 7.0415 8.3992 8.3992 8.8281 8.8281 9.1620 9.1620 9.9257 9.9257 k =-0.2742 0.6233 0.6809 ( 3146 PWs) bands (ev): -20.3947 -20.3947 -7.1305 -7.1305 -5.3328 -5.3328 -4.9248 -4.9248 -1.7295 -1.7295 -1.1704 -1.1704 2.3626 2.3626 3.1562 3.1562 6.0702 6.0702 6.2459 6.2459 6.9665 6.9665 7.0415 7.0415 8.3992 8.3992 8.8281 8.8281 9.1620 9.1620 9.9257 9.9257 k =-0.2677 0.6084 0.6647 ( 3146 PWs) bands (ev): -20.3943 -20.3943 -7.1319 -7.1319 -5.3349 -5.3349 -4.9232 -4.9232 -1.6724 -1.6724 -1.2321 -1.2321 2.4014 2.4014 3.1092 3.1092 6.0039 6.0039 6.2948 6.2948 6.9355 6.9355 7.0162 7.0162 8.4604 8.4604 8.9085 8.9085 9.1406 9.1406 9.9389 9.9389 k =-0.2611 0.5936 0.6485 ( 3154 PWs) bands (ev): -20.3941 -20.3941 -7.1329 -7.1329 -5.3364 -5.3364 -4.9219 -4.9219 -1.6145 -1.6145 -1.2965 -1.2965 2.4464 2.4464 3.0659 3.0659 5.9341 5.9341 6.3454 6.3454 6.8710 6.8710 7.0236 7.0236 8.5250 8.5250 8.9917 8.9917 9.1216 9.1216 9.9575 9.9575 k =-0.2546 0.5787 0.6323 ( 3162 PWs) bands (ev): -20.3940 -20.3940 -7.1334 -7.1334 -5.3370 -5.3370 -4.9209 -4.9209 -1.5562 -1.5562 -1.3629 -1.3629 2.4971 2.4971 3.0264 3.0264 5.8627 5.8627 6.3969 6.3969 6.7995 6.7995 7.0376 7.0376 8.5926 8.5926 9.0764 9.0764 9.1054 9.1054 9.9815 9.9815 k =-0.2481 0.5639 0.6161 ( 3160 PWs) bands (ev): -20.3939 -20.3939 -7.1334 -7.1334 -5.3369 -5.3369 -4.9202 -4.9202 -1.4982 -1.4982 -1.4305 -1.4305 2.5527 2.5527 2.9911 2.9911 5.7907 5.7907 6.4489 6.4489 6.7262 6.7262 7.0537 7.0537 8.6624 8.6624 9.0877 9.0877 9.1658 9.1658 10.0111 10.0111 k =-0.2416 0.5491 0.5998 ( 3164 PWs) bands (ev): -20.3940 -20.3940 -7.1329 -7.1329 -5.3360 -5.3360 -4.9199 -4.9199 -1.5028 -1.5028 -1.4365 -1.4365 2.6124 2.6124 2.9601 2.9601 5.7191 5.7191 6.5012 6.5012 6.6521 6.6521 7.0708 7.0708 8.7335 8.7335 9.0735 9.0735 9.2546 9.2546 10.0461 10.0461 k =-0.2350 0.5342 0.5836 ( 3156 PWs) bands (ev): -20.3942 -20.3942 -7.1319 -7.1319 -5.3342 -5.3342 -4.9199 -4.9199 -1.5726 -1.5726 -1.3782 -1.3782 2.6755 2.6755 2.9338 2.9338 5.6489 5.6489 6.5537 6.5537 6.5782 6.5782 7.0888 7.0888 8.8051 8.8051 9.0602 9.0602 9.3448 9.3448 10.0865 10.0865 k =-0.2285 0.5194 0.5674 ( 3154 PWs) bands (ev): -20.3946 -20.3946 -7.1304 -7.1304 -5.3318 -5.3318 -4.9202 -4.9202 -1.6436 -1.6436 -1.3194 -1.3194 2.7406 2.7406 2.9130 2.9130 5.5808 5.5808 6.5042 6.5042 6.6068 6.6068 7.1075 7.1075 8.8760 8.8760 9.0476 9.0476 9.4358 9.4358 10.1324 10.1324 k =-0.2220 0.5045 0.5512 ( 3156 PWs) bands (ev): -20.3950 -20.3950 -7.1285 -7.1285 -5.3285 -5.3285 -4.9209 -4.9209 -1.7149 -1.7149 -1.2609 -1.2609 2.8050 2.8050 2.8997 2.8997 5.5157 5.5157 6.4310 6.4310 6.6597 6.6597 7.1269 7.1269 8.9449 8.9449 9.0360 9.0360 9.5274 9.5274 10.1836 10.1836 k =-0.2154 0.4897 0.5350 ( 3160 PWs) bands (ev): -20.3955 -20.3955 -7.1261 -7.1261 -5.3244 -5.3244 -4.9218 -4.9218 -1.7863 -1.7863 -1.2031 -1.2031 2.8537 2.8537 2.9085 2.9085 5.4544 5.4544 6.3587 6.3587 6.7126 6.7126 7.1469 7.1469 9.0047 9.0047 9.0312 9.0312 9.6195 9.6195 10.2401 10.2401 k =-0.2089 0.4749 0.5188 ( 3162 PWs) bands (ev): -20.3962 -20.3962 -7.1234 -7.1234 -5.3196 -5.3196 -4.9230 -4.9230 -1.8573 -1.8573 -1.1461 -1.1461 2.8635 2.8635 2.9618 2.9618 5.3980 5.3980 6.2875 6.2875 6.7654 6.7654 7.1675 7.1675 9.0079 9.0079 9.0789 9.0789 9.7118 9.7118 10.3020 10.3020 k =-0.2024 0.4600 0.5026 ( 3154 PWs) bands (ev): -20.3969 -20.3969 -7.1202 -7.1202 -5.3140 -5.3140 -4.9245 -4.9245 -1.9278 -1.9278 -1.0901 -1.0901 2.8656 2.8656 3.0275 3.0275 5.3474 5.3474 6.2175 6.2175 6.8181 6.8181 7.1888 7.1888 8.9971 8.9971 9.1354 9.1354 9.8042 9.8042 10.3690 10.3690 k =-0.1959 0.4452 0.4864 ( 3150 PWs) bands (ev): -20.3977 -20.3977 -7.1166 -7.1166 -5.3076 -5.3076 -4.9262 -4.9262 -1.9975 -1.9975 -1.0356 -1.0356 2.8712 2.8712 3.0935 3.0935 5.3038 5.3038 6.1489 6.1489 6.8705 6.8705 7.2105 7.2105 8.9856 8.9856 9.1858 9.1858 9.8965 9.8965 10.4412 10.4412 k =-0.1893 0.4303 0.4701 ( 3150 PWs) bands (ev): -20.3986 -20.3986 -7.1128 -7.1128 -5.3005 -5.3005 -4.9280 -4.9280 -2.0664 -2.0664 -0.9826 -0.9826 2.8822 2.8822 3.1568 3.1568 5.2684 5.2684 6.0819 6.0819 6.9226 6.9226 7.2328 7.2328 8.9739 8.9739 9.2282 9.2282 9.9886 9.9886 10.5184 10.5184 k =-0.1828 0.4155 0.4539 ( 3148 PWs) bands (ev): -20.3996 -20.3996 -7.1086 -7.1086 -5.2927 -5.2927 -4.9300 -4.9300 -2.1341 -2.1341 -0.9314 -0.9314 2.8991 2.8991 3.2158 3.2158 5.2425 5.2425 6.0164 6.0164 6.9741 6.9741 7.2555 7.2555 8.9621 8.9621 9.2613 9.2613 10.0802 10.0802 10.6006 10.6006 k =-0.1763 0.4007 0.4377 ( 3140 PWs) bands (ev): -20.4007 -20.4007 -7.1042 -7.1042 -5.2843 -5.2843 -4.9320 -4.9320 -2.2006 -2.2006 -0.8822 -0.8822 2.9221 2.9221 3.2690 3.2690 5.2275 5.2275 5.9527 5.9527 7.0251 7.0251 7.2786 7.2786 8.9504 8.9504 9.2840 9.2840 10.1707 10.1707 10.6877 10.6877 k =-0.1697 0.3858 0.4215 ( 3146 PWs) bands (ev): -20.4018 -20.4018 -7.0996 -7.0996 -5.2753 -5.2753 -4.9340 -4.9340 -2.2657 -2.2657 -0.8352 -0.8352 2.9515 2.9515 3.3151 3.3151 5.2246 5.2246 5.8909 5.8909 7.0752 7.0752 7.3020 7.3020 8.9388 8.9388 9.2959 9.2959 10.2595 10.2595 10.7797 10.7797 k =-0.1632 0.3710 0.4053 ( 3138 PWs) bands (ev): -20.4030 -20.4030 -7.0948 -7.0948 -5.2657 -5.2657 -4.9361 -4.9361 -2.3294 -2.3294 -0.7906 -0.7906 2.9873 2.9873 3.3528 3.3528 5.2348 5.2348 5.8309 5.8309 7.1242 7.1242 7.3257 7.3257 8.9274 8.9274 9.2968 9.2968 10.3454 10.3454 10.8763 10.8763 k =-0.1567 0.3561 0.3891 ( 3142 PWs) bands (ev): -20.4043 -20.4043 -7.0899 -7.0899 -5.2556 -5.2556 -4.9380 -4.9380 -2.3914 -2.3914 -0.7484 -0.7484 3.0298 3.0298 3.3816 3.3816 5.2589 5.2589 5.7730 5.7730 7.1720 7.1720 7.3497 7.3497 8.9161 8.9161 9.2869 9.2869 10.4267 10.4267 10.9775 10.9775 k =-0.1502 0.3413 0.3729 ( 3138 PWs) bands (ev): -20.4056 -20.4056 -7.0849 -7.0849 -5.2451 -5.2451 -4.9397 -4.9397 -2.4518 -2.4518 -0.7088 -0.7088 3.0788 3.0788 3.4009 3.4009 5.2971 5.2971 5.7171 5.7171 7.2180 7.2180 7.3740 7.3740 8.9049 8.9049 9.2668 9.2668 10.5014 10.5014 11.0831 11.0831 k =-0.1436 0.3265 0.3567 ( 3142 PWs) bands (ev): -20.4069 -20.4069 -7.0799 -7.0799 -5.2344 -5.2344 -4.9411 -4.9411 -2.5104 -2.5104 -0.6719 -0.6719 3.1343 3.1343 3.4112 3.4112 5.3491 5.3491 5.6635 5.6635 7.2619 7.2619 7.3989 7.3989 8.8937 8.8937 9.2376 9.2376 10.5664 10.5664 11.1930 11.1930 k =-0.1371 0.3116 0.3405 ( 3154 PWs) bands (ev): -20.4083 -20.4083 -7.0748 -7.0748 -5.2235 -5.2235 -4.9422 -4.9422 -2.5672 -2.5672 -0.6376 -0.6376 3.1963 3.1963 3.4129 3.4129 5.4141 5.4141 5.6122 5.6122 7.3028 7.3028 7.4248 7.4248 8.8821 8.8821 9.2002 9.2002 10.6188 10.6188 11.3049 11.3049 k =-0.1306 0.2968 0.3242 ( 3144 PWs) bands (ev): -20.4097 -20.4097 -7.0699 -7.0699 -5.2125 -5.2125 -4.9428 -4.9428 -2.6220 -2.6220 -0.6061 -0.6061 3.2646 3.2646 3.4073 3.4073 5.4895 5.4895 5.5647 5.5647 7.3400 7.3400 7.4522 7.4522 8.8698 8.8698 9.1560 9.1560 10.6556 10.6556 11.1814 11.1814 k =-0.1240 0.2820 0.3080 ( 3144 PWs) bands (ev): -20.4110 -20.4110 -7.0650 -7.0650 -5.2016 -5.2016 -4.9428 -4.9428 -2.6749 -2.6749 -0.5771 -0.5771 3.3379 3.3379 3.3964 3.3964 5.5108 5.5108 5.5847 5.5847 7.3726 7.3726 7.4816 7.4816 8.8560 8.8560 9.1062 9.1062 10.6757 10.6757 10.9722 10.9722 k =-0.1175 0.2671 0.2918 ( 3153 PWs) bands (ev): -20.4124 -20.4124 -7.0602 -7.0602 -5.1911 -5.1911 -4.9422 -4.9422 -2.7256 -2.7256 -0.5508 -0.5508 3.3734 3.3734 3.4240 3.4240 5.4680 5.4680 5.6806 5.6806 7.4004 7.4004 7.5132 7.5132 8.8396 8.8396 9.0520 9.0520 10.6798 10.6798 10.7671 10.7671 k =-0.1110 0.2523 0.2756 ( 3161 PWs) bands (ev): -20.4138 -20.4138 -7.0555 -7.0555 -5.1809 -5.1809 -4.9408 -4.9408 -2.7743 -2.7743 -0.5269 -0.5269 3.3537 3.3537 3.5085 3.5085 5.4257 5.4257 5.7867 5.7867 7.4234 7.4234 7.5462 7.5462 8.8190 8.8190 8.9945 8.9945 10.5694 10.5694 10.6714 10.6714 k =-0.1045 0.2374 0.2594 ( 3157 PWs) bands (ev): -20.4151 -20.4151 -7.0510 -7.0510 -5.1713 -5.1713 -4.9385 -4.9385 -2.8207 -2.8207 -0.5054 -0.5054 3.3294 3.3294 3.6001 3.6001 5.3854 5.3854 5.9003 5.9003 7.4424 7.4424 7.5800 7.5800 8.7923 8.7923 8.9348 8.9348 10.3830 10.3830 10.6534 10.6534 k =-0.0979 0.2226 0.2432 ( 3153 PWs) bands (ev): -20.4165 -20.4165 -7.0467 -7.0467 -5.1625 -5.1625 -4.9353 -4.9353 -2.8649 -2.8649 -0.4862 -0.4862 3.3028 3.3028 3.6969 3.6969 5.3475 5.3475 6.0200 6.0200 7.4579 7.4579 7.6137 7.6137 8.7568 8.7568 8.8738 8.8738 10.2108 10.2108 10.6295 10.6295 k =-0.0914 0.2078 0.2270 ( 3149 PWs) bands (ev): -20.4177 -20.4177 -7.0426 -7.0426 -5.1545 -5.1545 -4.9312 -4.9312 -2.9068 -2.9068 -0.4690 -0.4690 3.2750 3.2750 3.7983 3.7983 5.3118 5.3118 6.1449 6.1449 7.4705 7.4705 7.6466 7.6466 8.7095 8.7095 8.8122 8.8122 10.0567 10.0567 10.6023 10.6023 k =-0.0849 0.1929 0.2108 ( 3153 PWs) bands (ev): -20.4190 -20.4190 -7.0388 -7.0388 -5.1475 -5.1475 -4.9261 -4.9261 -2.9462 -2.9462 -0.4539 -0.4539 3.2466 3.2466 3.9038 3.9038 5.2786 5.2786 6.2738 6.2738 7.4804 7.4804 7.6780 7.6780 8.6474 8.6474 8.7506 8.7506 9.9239 9.9239 10.5736 10.5736 k =-0.0783 0.1781 0.1945 ( 3153 PWs) bands (ev): -20.4201 -20.4201 -7.0351 -7.0351 -5.1414 -5.1414 -4.9203 -4.9203 -2.9832 -2.9832 -0.4405 -0.4405 3.2184 3.2184 4.0128 4.0128 5.2477 5.2477 6.4059 6.4059 7.4877 7.4877 7.7078 7.7078 8.5688 8.5688 8.6895 8.6895 9.8151 9.8151 10.5445 10.5445 k =-0.0718 0.1632 0.1783 ( 3155 PWs) bands (ev): -20.4212 -20.4212 -7.0318 -7.0318 -5.1363 -5.1363 -4.9137 -4.9137 -3.0176 -3.0176 -0.4288 -0.4288 3.1908 3.1908 4.1245 4.1245 5.2193 5.2193 6.5402 6.5402 7.4925 7.4925 7.7353 7.7353 8.4738 8.4738 8.6293 8.6293 9.7304 9.7304 10.5158 10.5158 k =-0.0653 0.1484 0.1621 ( 3155 PWs) bands (ev): -20.4223 -20.4223 -7.0287 -7.0287 -5.1321 -5.1321 -4.9066 -4.9066 -3.0494 -3.0494 -0.4187 -0.4187 3.1643 3.1643 4.2381 4.2381 5.1933 5.1933 6.6759 6.6759 7.4946 7.4946 7.7604 7.7604 8.3654 8.3654 8.5702 8.5702 9.6681 9.6681 10.4880 10.4880 k =-0.0588 0.1336 0.1459 ( 3159 PWs) bands (ev): -20.4233 -20.4233 -7.0259 -7.0259 -5.1287 -5.1287 -4.8993 -4.8993 -3.0785 -3.0785 -0.4099 -0.4099 3.1394 3.1394 4.3525 4.3525 5.1698 5.1698 6.8118 6.8118 7.4934 7.4934 7.7825 7.7825 8.2489 8.2489 8.5124 8.5124 9.6245 9.6245 10.4610 10.4610 k =-0.0522 0.1187 0.1297 ( 3165 PWs) bands (ev): -20.4241 -20.4241 -7.0234 -7.0234 -5.1260 -5.1260 -4.8919 -4.8919 -3.1049 -3.1049 -0.4025 -0.4025 3.1163 3.1163 4.4664 4.4664 5.1488 5.1488 6.9470 6.9470 7.4879 7.4879 7.8003 7.8003 8.1314 8.1314 8.4555 8.4555 9.5956 9.5956 10.4346 10.4346 k =-0.0457 0.1039 0.1135 ( 3165 PWs) bands (ev): -20.4249 -20.4249 -7.0212 -7.0212 -5.1239 -5.1239 -4.8847 -4.8847 -3.1283 -3.1283 -0.3962 -0.3962 3.0952 3.0952 4.5782 4.5782 5.1304 5.1304 7.0798 7.0798 7.4764 7.4764 7.8111 7.8111 8.0230 8.0230 8.3992 8.3992 9.5774 9.5774 10.4077 10.4077 k =-0.0392 0.0890 0.0973 ( 3161 PWs) bands (ev): -20.4256 -20.4256 -7.0193 -7.0193 -5.1224 -5.1224 -4.8779 -4.8779 -3.1489 -3.1489 -0.3909 -0.3909 3.0766 3.0766 4.6857 4.6857 5.1145 5.1145 7.2083 7.2083 7.4562 7.4562 7.8055 7.8055 7.9413 7.9413 8.3428 8.3428 9.5669 9.5669 10.3784 10.3784 k =-0.0326 0.0742 0.0811 ( 3157 PWs) bands (ev): -20.4262 -20.4262 -7.0176 -7.0176 -5.1212 -5.1212 -4.8717 -4.8717 -3.1664 -3.1664 -0.3866 -0.3866 3.0605 3.0605 4.7862 4.7862 5.1014 5.1014 7.3269 7.3269 7.4270 7.4270 7.7725 7.7725 7.9067 7.9067 8.2854 8.2854 9.5615 9.5615 10.3437 10.3437 k =-0.0261 0.0594 0.0648 ( 3165 PWs) bands (ev): -20.4267 -20.4267 -7.0163 -7.0163 -5.1203 -5.1203 -4.8664 -4.8664 -3.1808 -3.1808 -0.3832 -0.3832 3.0470 3.0470 4.8764 4.8764 5.0913 5.0913 7.3632 7.3632 7.4563 7.4563 7.7368 7.7368 7.9023 7.9023 8.2261 8.2261 9.5594 9.5594 10.3016 10.3016 k =-0.0196 0.0445 0.0486 ( 3167 PWs) bands (ev): -20.4271 -20.4271 -7.0152 -7.0152 -5.1198 -5.1198 -4.8621 -4.8621 -3.1921 -3.1921 -0.3806 -0.3806 3.0365 3.0365 4.9518 4.9518 5.0849 5.0849 7.3151 7.3151 7.5419 7.5419 7.7281 7.7281 7.9059 7.9059 8.1638 8.1638 9.5591 9.5591 10.2561 10.2561 k =-0.0131 0.0297 0.0324 ( 3175 PWs) bands (ev): -20.4274 -20.4274 -7.0145 -7.0145 -5.1194 -5.1194 -4.8589 -4.8589 -3.2002 -3.2002 -0.3788 -0.3788 3.0289 3.0289 5.0062 5.0062 5.0840 5.0840 7.2676 7.2676 7.5903 7.5903 7.7638 7.7638 7.9117 7.9117 8.0978 8.0978 9.5596 9.5596 10.2159 10.2159 k =-0.0065 0.0148 0.0162 ( 3175 PWs) bands (ev): -20.4276 -20.4276 -7.0140 -7.0140 -5.1192 -5.1192 -4.8570 -4.8570 -3.2051 -3.2051 -0.3777 -0.3777 3.0243 3.0243 5.0340 5.0340 5.0904 5.0904 7.2346 7.2346 7.6043 7.6043 7.8259 7.8259 7.9219 7.9219 8.0292 8.0292 9.5601 9.5601 10.1888 10.1888 k = 0.0000 0.0000 0.0000 ( 3177 PWs) bands (ev): -20.4276 -20.4276 -7.0139 -7.0139 -5.1191 -5.1191 -4.8563 -4.8563 -3.2067 -3.2067 -0.3774 -0.3774 3.0227 3.0227 5.0407 5.0407 5.0955 5.0955 7.2228 7.2228 7.6068 7.6068 7.8587 7.8587 7.9450 7.9450 7.9772 7.9772 9.5604 9.5604 10.1793 10.1793 k = 0.0000 0.0000 0.0000 ( 3177 PWs) bands (ev): -20.4276 -20.4276 -7.0139 -7.0139 -5.1191 -5.1191 -4.8563 -4.8563 -3.2067 -3.2067 -0.3774 -0.3774 3.0227 3.0227 5.0407 5.0407 5.0955 5.0955 7.2228 7.2228 7.6068 7.6068 7.8587 7.8587 7.9450 7.9450 7.9772 7.9772 9.5604 9.5604 10.1793 10.1793 k = 0.0208 0.0092 0.0000 ( 3173 PWs) bands (ev): -20.4276 -20.4276 -7.0140 -7.0140 -5.1195 -5.1195 -4.8563 -4.8563 -3.2051 -3.2051 -0.3804 -0.3804 3.0279 3.0279 5.0412 5.0412 5.0961 5.0961 7.2186 7.2186 7.6027 7.6027 7.8560 7.8560 7.9516 7.9516 7.9753 7.9753 9.5195 9.5195 10.1874 10.1874 k = 0.0417 0.0183 0.0000 ( 3161 PWs) bands (ev): -20.4276 -20.4276 -7.0141 -7.0141 -5.1207 -5.1207 -4.8564 -4.8564 -3.2003 -3.2003 -0.3895 -0.3895 3.0432 3.0432 5.0429 5.0429 5.0979 5.0979 7.2065 7.2065 7.5906 7.5906 7.8479 7.8479 7.9687 7.9687 7.9722 7.9722 9.4148 9.4148 10.2105 10.2105 k = 0.0625 0.0275 0.0000 ( 3157 PWs) bands (ev): -20.4276 -20.4276 -7.0144 -7.0144 -5.1226 -5.1226 -4.8564 -4.8564 -3.1922 -3.1922 -0.4043 -0.4043 3.0685 3.0685 5.0456 5.0456 5.1010 5.1010 7.1877 7.1877 7.5703 7.5703 7.8352 7.8352 7.9607 7.9607 8.0022 8.0022 9.2749 9.2749 10.2474 10.2474 k = 0.0833 0.0367 0.0000 ( 3149 PWs) bands (ev): -20.4276 -20.4276 -7.0148 -7.0148 -5.1252 -5.1252 -4.8564 -4.8564 -3.1812 -3.1812 -0.4247 -0.4247 3.1036 3.1036 5.0494 5.0494 5.1052 5.1052 7.1637 7.1637 7.5418 7.5418 7.8186 7.8186 7.9484 7.9484 8.0431 8.0431 9.1183 9.1183 10.2972 10.2972 k = 0.1042 0.0458 0.0000 ( 3153 PWs) bands (ev): -20.4276 -20.4276 -7.0154 -7.0154 -5.1285 -5.1285 -4.8565 -4.8565 -3.1672 -3.1672 -0.4501 -0.4501 3.1480 3.1480 5.0542 5.0542 5.1106 5.1106 7.1362 7.1362 7.5049 7.5049 7.7990 7.7990 7.9329 7.9329 8.0924 8.0924 8.9547 8.9547 10.3586 10.3586 k = 0.1250 0.0550 0.0000 ( 3157 PWs) bands (ev): -20.4276 -20.4276 -7.0160 -7.0160 -5.1324 -5.1324 -4.8565 -4.8565 -3.1504 -3.1504 -0.4801 -0.4801 3.2013 3.2013 5.0599 5.0599 5.1170 5.1170 7.1064 7.1064 7.4597 7.4597 7.7772 7.7772 7.9146 7.9146 8.1487 8.1487 8.7892 8.7892 10.4306 10.4306 k = 0.1458 0.0642 0.0000 ( 3149 PWs) bands (ev): -20.4276 -20.4276 -7.0167 -7.0167 -5.1367 -5.1367 -4.8565 -4.8565 -3.1310 -3.1310 -0.5141 -0.5141 3.2630 3.2630 5.0665 5.0665 5.1244 5.1244 7.0756 7.0756 7.4061 7.4061 7.7538 7.7538 7.8938 7.8938 8.2109 8.2109 8.6255 8.6255 10.5116 10.5116 k = 0.1667 0.0733 0.0000 ( 3149 PWs) bands (ev): -20.4276 -20.4276 -7.0175 -7.0175 -5.1415 -5.1415 -4.8566 -4.8566 -3.1094 -3.1094 -0.5515 -0.5515 3.3326 3.3326 5.0738 5.0738 5.1326 5.1326 7.0445 7.0445 7.3442 7.3442 7.7292 7.7292 7.8709 7.8709 8.2781 8.2781 8.4660 8.4660 10.6003 10.6003 k = 0.1875 0.0825 0.0000 ( 3157 PWs) bands (ev): -20.4276 -20.4276 -7.0183 -7.0183 -5.1465 -5.1465 -4.8567 -4.8567 -3.0856 -3.0856 -0.5917 -0.5917 3.4095 3.4095 5.0819 5.0819 5.1416 5.1416 7.0138 7.0138 7.2734 7.2734 7.7039 7.7039 7.8462 7.8462 8.3132 8.3132 8.3495 8.3495 10.6953 10.6953 k = 0.2083 0.0917 0.0000 ( 3149 PWs) bands (ev): -20.4276 -20.4276 -7.0192 -7.0192 -5.1518 -5.1518 -4.8567 -4.8567 -3.0601 -3.0601 -0.6340 -0.6340 3.4933 3.4933 5.0904 5.0904 5.1513 5.1513 6.9839 6.9839 7.1933 7.1933 7.6782 7.6782 7.8203 7.8203 8.1694 8.1694 8.4246 8.4246 10.7953 10.7953 k = 0.2292 0.1008 0.0000 ( 3133 PWs) bands (ev): -20.4276 -20.4276 -7.0201 -7.0201 -5.1572 -5.1572 -4.8568 -4.8568 -3.0332 -3.0332 -0.6777 -0.6777 3.5833 3.5833 5.0994 5.0994 5.1614 5.1614 6.9552 6.9552 7.1032 7.1032 7.6522 7.6522 7.7935 7.7935 8.0366 8.0366 8.5030 8.5030 10.8988 10.8988 k = 0.2500 0.1100 0.0000 ( 3133 PWs) bands (ev): -20.4275 -20.4275 -7.0210 -7.0210 -5.1626 -5.1626 -4.8569 -4.8569 -3.0052 -3.0052 -0.7222 -0.7222 3.6791 3.6791 5.1087 5.1087 5.1718 5.1718 6.9280 6.9280 7.0026 7.0026 7.6263 7.6263 7.7663 7.7663 7.9166 7.9166 8.5842 8.5842 11.0047 11.0047 k = 0.2708 0.1191 0.0000 ( 3129 PWs) bands (ev): -20.4275 -20.4275 -7.0220 -7.0220 -5.1679 -5.1679 -4.8569 -4.8569 -2.9765 -2.9765 -0.7668 -0.7668 3.7801 3.7801 5.1181 5.1181 5.1824 5.1824 6.8916 6.8916 6.9025 6.9025 7.6008 7.6008 7.7392 7.7392 7.8105 7.8105 8.6680 8.6680 11.1115 11.1115 k = 0.2917 0.1283 0.0000 ( 3129 PWs) bands (ev): -20.4275 -20.4275 -7.0229 -7.0229 -5.1731 -5.1731 -4.8570 -4.8570 -2.9477 -2.9477 -0.8109 -0.8109 3.8858 3.8858 5.1275 5.1275 5.1930 5.1930 6.7711 6.7711 6.8788 6.8788 7.5758 7.5758 7.7126 7.7126 7.7185 7.7185 8.7538 8.7538 11.1095 11.1095 k = 0.3125 0.1375 0.0000 ( 3129 PWs) bands (ev): -20.4275 -20.4275 -7.0238 -7.0238 -5.1780 -5.1780 -4.8571 -4.8571 -2.9191 -2.9191 -0.8537 -0.8537 3.9957 3.9957 5.1368 5.1368 5.2033 5.2033 6.6426 6.6426 6.8572 6.8572 7.5513 7.5513 7.6403 7.6403 7.6870 7.6870 8.8414 8.8414 10.9967 10.9967 k = 0.3333 0.1466 0.0000 ( 3133 PWs) bands (ev): -20.4275 -20.4275 -7.0246 -7.0246 -5.1826 -5.1826 -4.8571 -4.8571 -2.8913 -2.8913 -0.8947 -0.8947 4.1091 4.1091 5.1457 5.1457 5.2133 5.2133 6.5082 6.5082 6.8376 6.8376 7.5267 7.5267 7.5757 7.5757 7.6627 7.6627 8.9301 8.9301 10.8845 10.8845 k = 0.3542 0.1558 0.0000 ( 3133 PWs) bands (ev): -20.4275 -20.4275 -7.0254 -7.0254 -5.1868 -5.1868 -4.8572 -4.8572 -2.8648 -2.8648 -0.9331 -0.9331 4.2253 4.2253 5.1541 5.1541 5.2226 5.2226 6.3701 6.3701 6.8201 6.8201 7.4974 7.4974 7.5283 7.5283 7.6402 7.6402 9.0194 9.0194 10.7738 10.7738 k = 0.3750 0.1650 0.0000 ( 3133 PWs) bands (ev): -20.4275 -20.4275 -7.0261 -7.0261 -5.1906 -5.1906 -4.8573 -4.8573 -2.8402 -2.8402 -0.9682 -0.9682 4.3433 4.3433 5.1619 5.1619 5.2312 5.2312 6.2306 6.2306 6.8049 6.8049 7.4598 7.4598 7.5007 7.5007 7.6199 7.6199 9.1083 9.1083 10.6659 10.6659 k = 0.3958 0.1741 0.0000 ( 3121 PWs) bands (ev): -20.4275 -20.4275 -7.0267 -7.0267 -5.1939 -5.1939 -4.8573 -4.8573 -2.8181 -2.8181 -0.9994 -0.9994 4.4616 4.4616 5.1690 5.1690 5.2388 5.2388 6.0924 6.0924 6.7920 6.7920 7.4241 7.4241 7.4822 7.4822 7.6021 7.6021 9.1956 9.1956 10.5623 10.5623 k = 0.4167 0.1833 0.0000 ( 3121 PWs) bands (ev): -20.4275 -20.4275 -7.0272 -7.0272 -5.1966 -5.1966 -4.8573 -4.8573 -2.7990 -2.7990 -1.0260 -1.0260 4.5780 4.5780 5.1754 5.1754 5.2453 5.2453 5.9583 5.9583 6.7813 6.7813 7.3946 7.3946 7.4678 7.4678 7.5870 7.5870 9.2790 9.2790 10.4651 10.4651 k = 0.4375 0.1925 0.0000 ( 3121 PWs) bands (ev): -20.4275 -20.4275 -7.0276 -7.0276 -5.1988 -5.1988 -4.8574 -4.8574 -2.7835 -2.7835 -1.0474 -1.0474 4.6885 4.6885 5.1810 5.1810 5.2505 5.2505 5.8330 5.8330 6.7730 6.7730 7.3719 7.3719 7.4566 7.4566 7.5751 7.5751 9.3554 9.3554 10.3780 10.3780 k = 0.4583 0.2016 0.0000 ( 3125 PWs) bands (ev): -20.4275 -20.4275 -7.0279 -7.0279 -5.2003 -5.2003 -4.8574 -4.8574 -2.7720 -2.7720 -1.0631 -1.0631 4.7857 4.7857 5.1861 5.1861 5.2543 5.2543 5.7238 5.7238 6.7671 6.7671 7.3558 7.3558 7.4486 7.4486 7.5664 7.5664 9.4195 9.4195 10.3062 10.3062 k = 0.4792 0.2108 0.0000 ( 3120 PWs) bands (ev): -20.4275 -20.4275 -7.0281 -7.0281 -5.2013 -5.2013 -4.8574 -4.8574 -2.7650 -2.7650 -1.0727 -1.0727 4.8567 4.8567 5.1904 5.1904 5.2566 5.2566 5.6444 5.6444 6.7635 6.7635 7.3462 7.3462 7.4438 7.4438 7.5611 7.5611 9.4636 9.4636 10.2574 10.2574 k = 0.5000 0.2200 0.0000 ( 3120 PWs) bands (ev): -20.4275 -20.4275 -7.0282 -7.0282 -5.2016 -5.2016 -4.8574 -4.8574 -2.7626 -2.7626 -1.0759 -1.0759 4.8836 4.8836 5.1923 5.1923 5.2574 5.2574 5.6142 5.6142 6.7623 6.7623 7.3431 7.3431 7.4422 7.4422 7.5593 7.5593 9.4796 9.4796 10.2399 10.2399 k = 0.5000 0.2200 0.0000 ( 3120 PWs) bands (ev): -20.4275 -20.4275 -7.0282 -7.0282 -5.2016 -5.2016 -4.8574 -4.8574 -2.7626 -2.7626 -1.0759 -1.0759 4.8836 4.8836 5.1923 5.1923 5.2574 5.2574 5.6142 5.6142 6.7623 6.7623 7.3431 7.3431 7.4422 7.4422 7.5593 7.5593 9.4796 9.4796 10.2399 10.2399 k = 0.4934 0.2351 0.0165 ( 3120 PWs) bands (ev): -20.4274 -20.4274 -7.0283 -7.0283 -5.2016 -5.2016 -4.8580 -4.8580 -2.7618 -2.7618 -1.0747 -1.0747 4.8814 4.8814 5.1768 5.1768 5.2462 5.2462 5.6257 5.6257 6.7757 6.7757 7.3512 7.3512 7.4403 7.4403 7.5569 7.5569 9.4809 9.4809 10.2487 10.2487 k = 0.4867 0.2502 0.0330 ( 3124 PWs) bands (ev): -20.4273 -20.4273 -7.0287 -7.0287 -5.2014 -5.2014 -4.8598 -4.8598 -2.7591 -2.7591 -1.0712 -1.0712 4.8747 4.8747 5.1163 5.1163 5.2364 5.2364 5.6525 5.6525 6.8126 6.8126 7.3753 7.3753 7.4354 7.4354 7.5507 7.5507 9.4846 9.4846 10.2746 10.2746 k = 0.4801 0.2653 0.0495 ( 3120 PWs) bands (ev): -20.4270 -20.4270 -7.0293 -7.0293 -5.2011 -5.2011 -4.8628 -4.8628 -2.7547 -2.7547 -1.0654 -1.0654 4.8623 4.8623 5.0193 5.0193 5.2367 5.2367 5.6842 5.6842 6.8650 6.8650 7.3999 7.3999 7.4434 7.4434 7.5436 7.5436 9.4906 9.4906 10.3159 10.3159 k = 0.4734 0.2804 0.0660 ( 3116 PWs) bands (ev): -20.4266 -20.4266 -7.0302 -7.0302 -5.2008 -5.2008 -4.8669 -4.8669 -2.7485 -2.7485 -1.0575 -1.0575 4.8364 4.8364 4.9104 4.9104 5.2417 5.2417 5.7158 5.7158 6.9228 6.9228 7.3852 7.3852 7.5047 7.5047 7.5397 7.5397 9.4984 9.4984 10.3697 10.3697 k = 0.4668 0.2954 0.0825 ( 3112 PWs) bands (ev): -20.4261 -20.4261 -7.0313 -7.0313 -5.2005 -5.2005 -4.8720 -4.8720 -2.7406 -2.7406 -1.0473 -1.0473 4.7465 4.7465 4.8488 4.8488 5.2495 5.2495 5.7468 5.7468 6.9785 6.9785 7.3540 7.3540 7.5355 7.5355 7.6028 7.6028 9.5071 9.5071 10.4317 10.4317 k = 0.4602 0.3105 0.0990 ( 3114 PWs) bands (ev): -20.4254 -20.4254 -7.0327 -7.0327 -5.2002 -5.2002 -4.8779 -4.8779 -2.7309 -2.7309 -1.0353 -1.0353 4.6119 4.6119 4.8201 4.8201 5.2596 5.2596 5.7775 5.7775 7.0285 7.0285 7.3149 7.3149 7.5380 7.5380 7.7220 7.7220 9.5159 9.5159 10.4956 10.4956 k = 0.4535 0.3256 0.1154 ( 3116 PWs) bands (ev): -20.4247 -20.4247 -7.0343 -7.0343 -5.2000 -5.2000 -4.8846 -4.8846 -2.7194 -2.7194 -1.0213 -1.0213 4.4686 4.4686 4.7914 4.7914 5.2719 5.2719 5.8088 5.8088 7.0730 7.0730 7.2710 7.2710 7.5427 7.5427 7.8610 7.8610 9.5237 9.5237 10.5522 10.5522 k = 0.4469 0.3407 0.1319 ( 3112 PWs) bands (ev): -20.4239 -20.4239 -7.0362 -7.0362 -5.1999 -5.1999 -4.8918 -4.8918 -2.7061 -2.7061 -1.0058 -1.0058 4.3221 4.3221 4.7593 4.7593 5.2862 5.2862 5.8411 5.8411 7.1136 7.1136 7.2247 7.2247 7.5494 7.5494 8.0140 8.0140 9.5292 9.5292 10.5898 10.5898 k = 0.4402 0.3558 0.1484 ( 3114 PWs) bands (ev): -20.4230 -20.4230 -7.0384 -7.0384 -5.2002 -5.2002 -4.8994 -4.8994 -2.6909 -2.6909 -0.9888 -0.9888 4.1748 4.1748 4.7229 4.7229 5.3025 5.3025 5.8749 5.8749 7.1520 7.1520 7.1782 7.1782 7.5576 7.5576 8.1762 8.1762 9.5311 9.5311 10.5976 10.5976 k = 0.4336 0.3709 0.1649 ( 3126 PWs) bands (ev): -20.4220 -20.4220 -7.0408 -7.0408 -5.2008 -5.2008 -4.9072 -4.9072 -2.6740 -2.6740 -0.9706 -0.9706 4.0281 4.0281 4.6823 4.6823 5.3208 5.3208 5.9103 5.9103 7.1323 7.1323 7.1903 7.1903 7.5668 7.5668 8.3432 8.3432 9.5285 9.5285 10.5731 10.5731 k = 0.4269 0.3860 0.1814 ( 3130 PWs) bands (ev): -20.4209 -20.4209 -7.0435 -7.0435 -5.2018 -5.2018 -4.9149 -4.9149 -2.6552 -2.6552 -0.9514 -0.9514 3.8830 3.8830 4.6372 4.6372 5.3411 5.3411 5.9472 5.9472 7.0890 7.0890 7.2286 7.2286 7.5766 7.5766 8.5104 8.5104 9.5219 9.5219 10.5230 10.5230 k = 0.4203 0.4011 0.1979 ( 3130 PWs) bands (ev): -20.4198 -20.4198 -7.0464 -7.0464 -5.2034 -5.2034 -4.9224 -4.9224 -2.6346 -2.6346 -0.9317 -0.9317 3.7405 3.7405 4.5879 4.5879 5.3632 5.3632 5.9856 5.9856 7.0487 7.0487 7.2679 7.2679 7.5867 7.5867 8.6719 8.6719 9.5141 9.5141 10.4564 10.4564 k = 0.4137 0.4162 0.2144 ( 3130 PWs) bands (ev): -20.4186 -20.4186 -7.0496 -7.0496 -5.2057 -5.2057 -4.9293 -4.9293 -2.6122 -2.6122 -0.9116 -0.9116 3.6012 3.6012 4.5346 4.5346 5.3872 5.3872 6.0252 6.0252 7.0122 7.0122 7.3087 7.3087 7.5967 7.5967 8.8177 8.8177 9.5129 9.5129 10.3805 10.3805 k = 0.4070 0.4313 0.2309 ( 3142 PWs) bands (ev): -20.4173 -20.4173 -7.0531 -7.0531 -5.2087 -5.2087 -4.9357 -4.9357 -2.5879 -2.5879 -0.8917 -0.8917 3.4657 3.4657 4.4774 4.4774 5.4131 5.4131 6.0659 6.0659 6.9796 6.9796 7.3513 7.3513 7.6063 7.6063 8.9312 8.9312 9.5343 9.5343 10.2999 10.2999 k = 0.4004 0.4464 0.2474 ( 3144 PWs) bands (ev): -20.4160 -20.4160 -7.0567 -7.0567 -5.2125 -5.2125 -4.9412 -4.9412 -2.5617 -2.5617 -0.8721 -0.8721 3.3348 3.3348 4.4167 4.4167 5.4408 5.4408 6.1072 6.1072 6.9513 6.9513 7.3958 7.3958 7.6149 7.6149 8.9924 8.9924 9.5985 9.5985 10.2175 10.2175 k = 0.3937 0.4615 0.2639 ( 3140 PWs) bands (ev): -20.4147 -20.4147 -7.0606 -7.0606 -5.2171 -5.2171 -4.9459 -4.9459 -2.5337 -2.5337 -0.8535 -0.8535 3.2090 3.2090 4.3530 4.3530 5.4702 5.4702 6.1487 6.1487 6.9274 6.9274 7.4423 7.4423 7.6222 7.6222 8.9981 8.9981 9.7093 9.7093 10.1355 10.1355 k = 0.3871 0.4766 0.2804 ( 3136 PWs) bands (ev): -20.4133 -20.4133 -7.0646 -7.0646 -5.2225 -5.2225 -4.9495 -4.9495 -2.5038 -2.5038 -0.8362 -0.8362 3.0888 3.0888 4.2867 4.2867 5.5013 5.5013 6.1899 6.1899 6.9077 6.9077 7.4907 7.4907 7.6277 7.6277 8.9652 8.9652 9.8501 9.8501 10.0560 10.0560 k = 0.3805 0.4917 0.2969 ( 3124 PWs) bands (ev): -20.4119 -20.4119 -7.0688 -7.0688 -5.2287 -5.2287 -4.9521 -4.9521 -2.4721 -2.4721 -0.8207 -0.8207 2.9749 2.9749 4.2181 4.2181 5.5341 5.5341 6.2301 6.2301 6.8921 6.8921 7.5409 7.5409 7.6310 7.6310 8.9109 8.9109 9.9570 9.9570 10.0284 10.0284 k = 0.3738 0.5068 0.3134 ( 3130 PWs) bands (ev): -20.4105 -20.4105 -7.0732 -7.0732 -5.2355 -5.2355 -4.9538 -4.9538 -2.4385 -2.4385 -0.8077 -0.8077 2.8679 2.8679 4.1478 4.1478 5.5686 5.5686 6.2687 6.2687 6.8803 6.8803 7.5918 7.5918 7.6325 7.6325 8.8460 8.8460 9.8919 9.8919 10.1808 10.1808 k = 0.3672 0.5219 0.3299 ( 3126 PWs) bands (ev): -20.4091 -20.4091 -7.0777 -7.0777 -5.2429 -5.2429 -4.9545 -4.9545 -2.4030 -2.4030 -0.7975 -0.7975 2.7682 2.7682 4.0762 4.0762 5.6046 5.6046 6.3048 6.3048 6.8722 6.8722 7.6214 7.6214 7.6534 7.6534 8.7769 8.7769 9.8189 9.8189 10.2934 10.2935 k = 0.3605 0.5370 0.3463 ( 3126 PWs) bands (ev): -20.4077 -20.4077 -7.0822 -7.0822 -5.2506 -5.2506 -4.9544 -4.9544 -2.3657 -2.3657 -0.7908 -0.7908 2.6766 2.6766 4.0039 4.0039 5.6421 5.6421 6.3375 6.3375 6.8674 6.8674 7.6160 7.6160 7.7065 7.7065 8.7081 8.7081 9.7482 9.7482 10.2435 10.2435 k = 0.3539 0.5521 0.3628 ( 3122 PWs) bands (ev): -20.4064 -20.4064 -7.0869 -7.0869 -5.2587 -5.2587 -4.9536 -4.9536 -2.3266 -2.3266 -0.7882 -0.7882 2.5936 2.5936 3.9311 3.9311 5.6810 5.6810 6.3657 6.3657 6.8656 6.8656 7.6035 7.6035 7.7632 7.7632 8.6429 8.6429 9.6808 9.6808 10.1887 10.1887 k = 0.3472 0.5672 0.3793 ( 3128 PWs) bands (ev): -20.4050 -20.4050 -7.0915 -7.0915 -5.2668 -5.2668 -4.9522 -4.9522 -2.2857 -2.2857 -0.7900 -0.7900 2.5197 2.5197 3.8583 3.8583 5.7214 5.7214 6.3882 6.3882 6.8666 6.8666 7.5853 7.5853 7.8210 7.8210 8.5844 8.5844 9.6169 9.6169 10.1381 10.1381 k = 0.3406 0.5823 0.3958 ( 3130 PWs) bands (ev): -20.4037 -20.4037 -7.0961 -7.0961 -5.2749 -5.2749 -4.9502 -4.9502 -2.2430 -2.2430 -0.7969 -0.7969 2.4553 2.4553 3.7860 3.7860 5.7630 5.7630 6.4040 6.4040 6.8699 6.8699 7.5613 7.5613 7.8792 7.8792 8.5352 8.5352 9.5568 9.5568 10.0924 10.0924 k = 0.3340 0.5974 0.4123 ( 3148 PWs) bands (ev): -20.4025 -20.4025 -7.1006 -7.1006 -5.2828 -5.2828 -4.9479 -4.9479 -2.1985 -2.1985 -0.8092 -0.8092 2.4009 2.4009 3.7144 3.7144 5.8060 5.8060 6.4118 6.4118 6.8753 6.8753 7.5313 7.5313 7.9367 7.9367 8.4981 8.4981 9.5005 9.5005 10.0519 10.0519 k = 0.3273 0.6125 0.4288 ( 3140 PWs) bands (ev): -20.4013 -20.4013 -7.1050 -7.1050 -5.2904 -5.2904 -4.9453 -4.9453 -2.1524 -2.1524 -0.8271 -0.8271 2.3568 2.3568 3.6440 3.6440 5.8501 5.8501 6.4108 6.4108 6.8825 6.8825 7.4952 7.4952 7.9926 7.9926 8.4755 8.4755 9.4481 9.4481 10.0166 10.0166 k = 0.3207 0.6276 0.4453 ( 3140 PWs) bands (ev): -20.4002 -20.4002 -7.1092 -7.1092 -5.2977 -5.2977 -4.9426 -4.9426 -2.1046 -2.1046 -0.8509 -0.8509 2.3231 2.3231 3.5750 3.5750 5.8953 5.8953 6.4001 6.4001 6.8912 6.8912 7.4532 7.4532 8.0459 8.0459 8.4696 8.4696 9.3996 9.3996 9.9865 9.9865 k = 0.3140 0.6427 0.4618 ( 3144 PWs) bands (ev): -20.3991 -20.3991 -7.1132 -7.1132 -5.3046 -5.3046 -4.9397 -4.9397 -2.0552 -2.0552 -0.8807 -0.8807 2.2998 2.2998 3.5078 3.5078 5.9414 5.9414 6.3796 6.3796 6.9013 6.9013 7.4054 7.4054 8.0960 8.0960 8.4815 8.4815 9.3550 9.3550 9.9616 9.9616 k = 0.3074 0.6578 0.4783 ( 3144 PWs) bands (ev): -20.3981 -20.3981 -7.1169 -7.1169 -5.3109 -5.3109 -4.9369 -4.9369 -2.0042 -2.0042 -0.9163 -0.9163 2.2868 2.2868 3.4426 3.4426 5.9884 5.9884 6.3493 6.3493 6.9124 6.9124 7.3524 7.3524 8.1433 8.1433 8.5107 8.5107 9.3142 9.3142 9.9420 9.9420 k = 0.3008 0.6729 0.4948 ( 3140 PWs) bands (ev): -20.3972 -20.3972 -7.1204 -7.1204 -5.3166 -5.3166 -4.9341 -4.9341 -1.9518 -1.9518 -0.9574 -0.9574 2.2837 2.2837 3.3797 3.3797 6.0360 6.0360 6.3102 6.3102 6.9244 6.9244 7.2948 7.2948 8.1895 8.1895 8.5551 8.5551 9.2771 9.2771 9.9278 9.9278 k = 0.2941 0.6880 0.5113 ( 3142 PWs) bands (ev): -20.3965 -20.3965 -7.1235 -7.1235 -5.3217 -5.3217 -4.9315 -4.9315 -1.8980 -1.8980 -1.0039 -1.0039 2.2904 2.2904 3.3194 3.3194 6.0835 6.0835 6.2637 6.2637 6.9370 6.9370 7.2332 7.2332 8.2368 8.2368 8.6117 8.6117 9.2435 9.2435 9.9190 9.9190 k = 0.2875 0.7030 0.5278 ( 3142 PWs) bands (ev): -20.3958 -20.3958 -7.1263 -7.1263 -5.3261 -5.3261 -4.9290 -4.9290 -1.8430 -1.8430 -1.0552 -1.0552 2.3061 2.3061 3.2619 3.2619 6.1269 6.1269 6.2147 6.2147 6.9497 6.9497 7.1685 7.1685 8.2869 8.2869 8.6775 8.6775 9.2133 9.2133 9.9157 9.9157 k = 0.2808 0.7181 0.5443 ( 3142 PWs) bands (ev): -20.3952 -20.3952 -7.1286 -7.1286 -5.3298 -5.3298 -4.9268 -4.9268 -1.7868 -1.7868 -1.1109 -1.1109 2.3304 2.3304 3.2074 3.2074 6.1273 6.1273 6.2036 6.2036 6.9615 6.9615 7.1025 7.1025 8.3409 8.3409 8.7502 8.7502 9.1862 9.1862 9.9179 9.9179 k = 0.2742 0.7332 0.5607 ( 3146 PWs) bands (ev): -20.3947 -20.3947 -7.1305 -7.1305 -5.3328 -5.3328 -4.9248 -4.9248 -1.7295 -1.7295 -1.1704 -1.1704 2.3626 2.3626 3.1562 3.1562 6.0702 6.0702 6.2459 6.2459 6.9665 6.9665 7.0415 7.0415 8.3992 8.3992 8.8281 8.8281 9.1620 9.1620 9.9257 9.9257 k = 0.2742 0.7332 0.5607 ( 3146 PWs) bands (ev): -20.3947 -20.3947 -7.1305 -7.1305 -5.3328 -5.3328 -4.9248 -4.9248 -1.7295 -1.7295 -1.1704 -1.1704 2.3626 2.3626 3.1562 3.1562 6.0702 6.0702 6.2459 6.2459 6.9665 6.9665 7.0415 7.0415 8.3992 8.3992 8.8281 8.8281 9.1620 9.1620 9.9257 9.9257 k = 0.2531 0.7290 0.5654 ( 3150 PWs) bands (ev): -20.3946 -20.3946 -7.1310 -7.1310 -5.3335 -5.3335 -4.9243 -4.9243 -1.7132 -1.7132 -1.1880 -1.1880 2.3744 2.3744 3.1409 3.1409 6.0552 6.0552 6.2599 6.2599 6.9581 6.9581 7.0253 7.0253 8.4225 8.4225 8.8472 8.8472 9.1622 9.1622 9.9213 9.9213 k = 0.2320 0.7248 0.5700 ( 3152 PWs) bands (ev): -20.3945 -20.3945 -7.1314 -7.1314 -5.3341 -5.3341 -4.9238 -4.9238 -1.6967 -1.6967 -1.2064 -1.2064 2.3895 2.3895 3.1228 3.1228 6.0465 6.0465 6.2750 6.2750 6.9389 6.9389 7.0040 7.0040 8.4569 8.4569 8.8599 8.8599 9.1759 9.1759 9.9048 9.9048 k = 0.2109 0.7206 0.5746 ( 3153 PWs) bands (ev): -20.3944 -20.3944 -7.1317 -7.1317 -5.3346 -5.3346 -4.9233 -4.9233 -1.6798 -1.6798 -1.2255 -1.2255 2.4077 2.4077 3.1020 3.1020 6.0443 6.0443 6.2909 6.2909 6.9116 6.9116 6.9775 6.9775 8.4983 8.4983 8.8684 8.8684 9.2009 9.2009 9.8817 9.8817 k = 0.1898 0.7163 0.5792 ( 3153 PWs) bands (ev): -20.3943 -20.3943 -7.1321 -7.1321 -5.3351 -5.3351 -4.9228 -4.9228 -1.6628 -1.6628 -1.2451 -1.2451 2.4287 2.4287 3.0786 3.0786 6.0487 6.0487 6.3073 6.3073 6.8766 6.8766 6.9480 6.9480 8.5418 8.5418 8.8778 8.8778 9.2335 9.2335 9.8561 9.8561 k = 0.1687 0.7121 0.5839 ( 3153 PWs) bands (ev): -20.3942 -20.3942 -7.1323 -7.1323 -5.3355 -5.3355 -4.9223 -4.9223 -1.6455 -1.6455 -1.2650 -1.2650 2.4521 2.4521 3.0529 3.0529 6.0596 6.0596 6.3240 6.3240 6.8342 6.8342 6.9185 6.9185 8.5814 8.5814 8.8938 8.8938 9.2692 9.2692 9.8305 9.8305 k = 0.1476 0.7079 0.5885 ( 3155 PWs) bands (ev): -20.3942 -20.3942 -7.1326 -7.1326 -5.3359 -5.3359 -4.9218 -4.9218 -1.6282 -1.6282 -1.2851 -1.2851 2.4776 2.4776 3.0252 3.0252 6.0766 6.0766 6.3408 6.3408 6.7855 6.7855 6.8905 6.8905 8.6121 8.6121 8.9213 8.9213 9.3040 9.3040 9.8064 9.8064 k = 0.1266 0.7036 0.5931 ( 3150 PWs) bands (ev): -20.3941 -20.3941 -7.1328 -7.1328 -5.3362 -5.3362 -4.9214 -4.9214 -1.6110 -1.6110 -1.3050 -1.3050 2.5047 2.5047 2.9960 2.9960 6.0994 6.0994 6.3572 6.3572 6.7325 6.7325 6.8644 6.8644 8.6316 8.6316 8.9617 8.9617 9.3344 9.3344 9.7846 9.7846 k = 0.1055 0.6994 0.5977 ( 3147 PWs) bands (ev): -20.3940 -20.3940 -7.1330 -7.1330 -5.3365 -5.3365 -4.9211 -4.9211 -1.5941 -1.5941 -1.3243 -1.3243 2.5328 2.5328 2.9661 2.9661 6.1275 6.1275 6.3726 6.3726 6.6773 6.6773 6.8406 6.8406 8.6416 8.6416 9.0123 9.0123 9.3574 9.3574 9.7656 9.7656 k = 0.0844 0.6952 0.6023 ( 3145 PWs) bands (ev): -20.3940 -20.3940 -7.1332 -7.1332 -5.3367 -5.3367 -4.9207 -4.9207 -1.5779 -1.5779 -1.3426 -1.3426 2.5609 2.5609 2.9363 2.9363 6.1600 6.1600 6.3863 6.3863 6.6222 6.6222 6.8195 6.8195 8.6455 8.6455 9.0684 9.0684 9.3706 9.3706 9.7498 9.7498 k = 0.0633 0.6909 0.6070 ( 3148 PWs) bands (ev): -20.3940 -20.3940 -7.1333 -7.1333 -5.3368 -5.3368 -4.9205 -4.9205 -1.5631 -1.5631 -1.3592 -1.3592 2.5878 2.5878 2.9080 2.9080 6.1957 6.1957 6.3969 6.3969 6.5697 6.5697 6.8017 6.8017 8.6462 8.6462 9.1253 9.1253 9.3727 9.3727 9.7373 9.7373 k = 0.0422 0.6867 0.6116 ( 3150 PWs) bands (ev): -20.3939 -20.3939 -7.1333 -7.1333 -5.3369 -5.3369 -4.9203 -4.9203 -1.5507 -1.5507 -1.3728 -1.3728 2.6113 2.6113 2.8835 2.8835 6.2322 6.2322 6.4022 6.4022 6.5239 6.5239 6.7881 6.7881 8.6456 8.6456 9.1786 9.1786 9.3641 9.3641 9.7283 9.7283 k = 0.0211 0.6825 0.6162 ( 3145 PWs) bands (ev): -20.3939 -20.3939 -7.1334 -7.1334 -5.3370 -5.3370 -4.9202 -4.9202 -1.5422 -1.5422 -1.3821 -1.3821 2.6282 2.6282 2.8660 2.8660 6.2642 6.2642 6.3998 6.3998 6.4923 6.4923 6.7795 6.7795 8.6448 8.6448 9.2221 9.2221 9.3483 9.3483 9.7229 9.7229 k = 0.0000 0.6782 0.6208 ( 3142 PWs) bands (ev): -20.3939 -20.3939 -7.1334 -7.1334 -5.3370 -5.3370 -4.9202 -4.9202 -1.5391 -1.5391 -1.3855 -1.3855 2.6344 2.6344 2.8595 2.8595 6.2787 6.2787 6.3955 6.3955 6.4815 6.4815 6.7766 6.7766 8.6445 8.6445 9.2416 9.2416 9.3382 9.3382 9.7211 9.7211 k = 0.0000 0.6782 0.6208 ( 3142 PWs) bands (ev): -20.3939 -20.3939 -7.1334 -7.1334 -5.3370 -5.3370 -4.9202 -4.9202 -1.5391 -1.5391 -1.3855 -1.3855 2.6344 2.6344 2.8595 2.8595 6.2787 6.2787 6.3955 6.3955 6.4815 6.4815 6.7766 6.7766 8.6445 8.6445 9.2416 9.2416 9.3382 9.3382 9.7211 9.7211 k = 0.0066 0.6633 0.6372 ( 3146 PWs) bands (ev): -20.3939 -20.3939 -7.1335 -7.1335 -5.3369 -5.3369 -4.9208 -4.9208 -1.5380 -1.5380 -1.3847 -1.3847 2.6353 2.6353 2.8587 2.8587 6.2748 6.2748 6.3893 6.3893 6.4778 6.4778 6.7616 6.7616 8.6621 8.6621 9.2478 9.2478 9.3473 9.3473 9.7267 9.7267 k = 0.0132 0.6483 0.6535 ( 3146 PWs) bands (ev): -20.3937 -20.3937 -7.1336 -7.1336 -5.3363 -5.3363 -4.9225 -4.9225 -1.5344 -1.5344 -1.3824 -1.3824 2.6378 2.6378 2.8562 2.8562 6.2631 6.2631 6.3693 6.3693 6.4668 6.4668 6.7205 6.7205 8.7120 8.7120 9.2672 9.2672 9.3734 9.3734 9.7436 9.7436 k = 0.0197 0.6334 0.6698 ( 3146 PWs) bands (ev): -20.3934 -20.3934 -7.1338 -7.1338 -5.3354 -5.3354 -4.9255 -4.9255 -1.5286 -1.5286 -1.3787 -1.3787 2.6420 2.6420 2.8520 2.8520 6.2433 6.2433 6.3343 6.3343 6.4446 6.4446 6.6659 6.6659 8.7860 8.7860 9.3022 9.3022 9.4140 9.4140 9.7727 9.7727 k = 0.0263 0.6184 0.6862 ( 3148 PWs) bands (ev): -20.3931 -20.3931 -7.1342 -7.1342 -5.3342 -5.3342 -4.9295 -4.9295 -1.5204 -1.5204 -1.3734 -1.3734 2.6478 2.6478 2.8461 2.8461 6.2140 6.2140 6.2857 6.2857 6.3988 6.3988 6.6188 6.6188 8.8732 8.8732 9.3572 9.3572 9.4647 9.4647 9.8145 9.8145 k = 0.0329 0.6035 0.7025 ( 3144 PWs) bands (ev): -20.3926 -20.3926 -7.1346 -7.1346 -5.3327 -5.3327 -4.9346 -4.9346 -1.5098 -1.5098 -1.3666 -1.3666 2.6550 2.6550 2.8385 2.8385 6.1713 6.1713 6.2289 6.2289 6.3210 6.3210 6.5953 6.5953 8.9617 8.9617 9.4375 9.4375 9.5207 9.5207 9.8690 9.8690 k = 0.0395 0.5885 0.7189 ( 3152 PWs) bands (ev): -20.3920 -20.3920 -7.1351 -7.1351 -5.3308 -5.3308 -4.9408 -4.9408 -1.4970 -1.4970 -1.3584 -1.3584 2.6636 2.6636 2.8291 2.8291 6.1082 6.1082 6.1659 6.1659 6.2278 6.2278 6.5914 6.5914 9.0429 9.0429 9.5460 9.5460 9.5784 9.5784 9.9337 9.9337 k = 0.0461 0.5736 0.7352 ( 3148 PWs) bands (ev): -20.3914 -20.3914 -7.1357 -7.1357 -5.3287 -5.3287 -4.9478 -4.9478 -1.4819 -1.4819 -1.3488 -1.3488 2.6731 2.6731 2.8179 2.8179 6.0228 6.0228 6.0777 6.0777 6.1553 6.1553 6.5981 6.5981 9.1144 9.1144 9.6310 9.6310 9.6852 9.6852 10.0009 10.0009 k = 0.0526 0.5586 0.7515 ( 3148 PWs) bands (ev): -20.3906 -20.3906 -7.1365 -7.1365 -5.3263 -5.3263 -4.9557 -4.9557 -1.4646 -1.4646 -1.3377 -1.3377 2.6835 2.6835 2.8048 2.8048 5.9147 5.9147 5.9770 5.9770 6.1015 6.1015 6.6106 6.6106 9.1784 9.1784 9.6838 9.6838 9.8435 9.8435 10.0569 10.0569 k = 0.0592 0.5437 0.7679 ( 3148 PWs) bands (ev): -20.3898 -20.3898 -7.1373 -7.1373 -5.3237 -5.3237 -4.9643 -4.9643 -1.4450 -1.4450 -1.3253 -1.3253 2.6944 2.6944 2.7898 2.7898 5.7902 5.7902 5.8800 5.8800 6.0502 6.0502 6.6263 6.6263 9.2383 9.2383 9.7331 9.7331 10.0180 10.0180 10.0852 10.0852 k = 0.0658 0.5287 0.7842 ( 3154 PWs) bands (ev): -20.3888 -20.3888 -7.1383 -7.1383 -5.3209 -5.3209 -4.9736 -4.9736 -1.4232 -1.4232 -1.3115 -1.3115 2.7051 2.7051 2.7731 2.7731 5.6601 5.6601 5.7845 5.7845 5.9980 5.9980 6.6438 6.6438 9.2966 9.2966 9.7792 9.7792 10.0733 10.0733 10.0974 10.0974 k = 0.0724 0.5138 0.8005 ( 3146 PWs) bands (ev): -20.3878 -20.3878 -7.1394 -7.1394 -5.3180 -5.3180 -4.9833 -4.9833 -1.3994 -1.3994 -1.2965 -1.2965 2.7147 2.7147 2.7552 2.7552 5.5296 5.5296 5.6895 5.6895 5.9444 5.9444 6.6620 6.6620 9.3540 9.3540 9.8203 9.8203 9.9545 9.9545 10.0442 10.0442 k = 0.0789 0.4988 0.8169 ( 3148 PWs) bands (ev): -20.3868 -20.3868 -7.1406 -7.1406 -5.3150 -5.3150 -4.9934 -4.9934 -1.3734 -1.3734 -1.2802 -1.2802 2.7178 2.7178 2.7410 2.7410 5.4014 5.4014 5.5953 5.5953 5.8895 5.8895 6.6799 6.6799 9.4091 9.4091 9.8183 9.8183 9.8616 9.8616 9.9984 9.9984 k = 0.0855 0.4838 0.8332 ( 3148 PWs) bands (ev): -20.3856 -20.3856 -7.1419 -7.1419 -5.3120 -5.3120 -5.0038 -5.0038 -1.3454 -1.3454 -1.2627 -1.2627 2.7024 2.7024 2.7417 2.7417 5.2773 5.2773 5.5026 5.5026 5.8338 5.8338 6.6965 6.6965 9.4533 9.4533 9.7145 9.7145 9.8621 9.8621 9.9698 9.9698 k = 0.0921 0.4689 0.8496 ( 3146 PWs) bands (ev): -20.3845 -20.3845 -7.1433 -7.1433 -5.3090 -5.3090 -5.0143 -5.0143 -1.3155 -1.3155 -1.2441 -1.2441 2.6782 2.6782 2.7472 2.7472 5.1587 5.1587 5.4119 5.4119 5.7777 5.7777 6.7108 6.7108 9.4545 9.4545 9.6588 9.6588 9.8218 9.8218 9.9811 9.9811 k = 0.0987 0.4539 0.8659 ( 3148 PWs) bands (ev): -20.3832 -20.3832 -7.1449 -7.1449 -5.3062 -5.3062 -5.0247 -5.0247 -1.2837 -1.2837 -1.2245 -1.2245 2.6507 2.6507 2.7510 2.7510 5.0470 5.0470 5.3238 5.3238 5.7215 5.7215 6.7217 6.7217 9.3891 9.3891 9.6748 9.6748 9.7683 9.7683 10.0074 10.0074 k = 0.1053 0.4390 0.8822 ( 3154 PWs) bands (ev): -20.3820 -20.3820 -7.1466 -7.1466 -5.3035 -5.3035 -5.0350 -5.0350 -1.2502 -1.2502 -1.2039 -1.2039 2.6208 2.6208 2.7517 2.7517 4.9432 4.9432 5.2388 5.2388 5.6658 5.6658 6.7281 6.7281 9.3011 9.3011 9.6738 9.6738 9.7625 9.7625 10.0345 10.0345 k = 0.1118 0.4240 0.8986 ( 3148 PWs) bands (ev): -20.3807 -20.3807 -7.1484 -7.1484 -5.3011 -5.3011 -5.0449 -5.0449 -1.2150 -1.2150 -1.1823 -1.1823 2.5886 2.5886 2.7480 2.7480 4.8488 4.8488 5.1571 5.1571 5.6109 5.6109 6.7289 6.7289 9.2148 9.2148 9.6194 9.6194 9.8208 9.8208 10.0590 10.0590 k = 0.1184 0.4091 0.9149 ( 3142 PWs) bands (ev): -20.3794 -20.3794 -7.1503 -7.1503 -5.2991 -5.2991 -5.0544 -5.0544 -1.1783 -1.1783 -1.1599 -1.1599 2.5545 2.5545 2.7391 2.7391 4.7647 4.7647 5.0791 5.0791 5.5572 5.5572 6.7231 6.7231 9.1368 9.1368 9.5597 9.5597 9.8893 9.8893 10.0800 10.0800 k = 0.1250 0.3941 0.9312 ( 3140 PWs) bands (ev): -20.3781 -20.3781 -7.1522 -7.1522 -5.2975 -5.2975 -5.0632 -5.0632 -1.1416 -1.1416 -1.1355 -1.1355 2.5187 2.5187 2.7241 2.7241 4.6921 4.6921 5.0049 5.0049 5.5050 5.5050 6.7097 6.7097 9.0700 9.0700 9.5016 9.5016 9.9571 9.9571 10.0987 10.0987 k = 0.1316 0.3792 0.9476 ( 3138 PWs) bands (ev): -20.3768 -20.3768 -7.1543 -7.1543 -5.2963 -5.2963 -5.0714 -5.0714 -1.1147 -1.1147 -1.0994 -1.0994 2.4812 2.4812 2.7026 2.7026 4.6317 4.6317 4.9347 4.9347 5.4546 5.4546 6.6879 6.6879 9.0155 9.0155 9.4466 9.4466 10.0150 10.0150 10.1209 10.1209 k = 0.1382 0.3642 0.9639 ( 3140 PWs) bands (ev): -20.3755 -20.3755 -7.1564 -7.1564 -5.2958 -5.2958 -5.0787 -5.0787 -1.0906 -1.0906 -1.0590 -1.0590 2.4425 2.4425 2.6741 2.6741 4.5840 4.5840 4.8686 4.8686 5.4062 5.4062 6.6573 6.6573 8.9741 8.9741 9.3951 9.3951 10.0486 10.0486 10.1585 10.1585 k = 0.1447 0.3493 0.9803 ( 3142 PWs) bands (ev): -20.3742 -20.3742 -7.1586 -7.1586 -5.2958 -5.2958 -5.0851 -5.0851 -1.0664 -1.0664 -1.0174 -1.0174 2.4028 2.4028 2.6386 2.6386 4.5492 4.5492 4.8066 4.8066 5.3601 5.3601 6.6179 6.6179 8.9460 8.9460 9.3474 9.3474 10.0565 10.0565 10.2104 10.2104 k = 0.1513 0.3343 0.9966 ( 3146 PWs) bands (ev): -20.3729 -20.3729 -7.1608 -7.1608 -5.2964 -5.2964 -5.0905 -5.0905 -1.0423 -1.0423 -0.9751 -0.9751 2.3625 2.3625 2.5966 2.5966 4.5270 4.5270 4.7488 4.7488 5.3165 5.3165 6.5698 6.5698 8.9309 8.9309 9.3036 9.3036 10.0502 10.0502 10.2630 10.2630 k = 0.1579 0.3193 1.0129 ( 3142 PWs) bands (ev): -20.3717 -20.3717 -7.1630 -7.1630 -5.2975 -5.2975 -5.0950 -5.0950 -1.0182 -1.0182 -0.9324 -0.9324 2.3220 2.3220 2.5489 2.5489 4.5167 4.5167 4.6954 4.6954 5.2755 5.2755 6.5139 6.5139 8.9283 8.9283 9.2639 9.2639 10.0356 10.0356 10.3080 10.3080 k = 0.1645 0.3044 1.0293 ( 3140 PWs) bands (ev): -20.3705 -20.3705 -7.1652 -7.1652 -5.2992 -5.2992 -5.0986 -5.0986 -0.9944 -0.9944 -0.8894 -0.8894 2.2815 2.2815 2.4965 2.4965 4.5168 4.5168 4.6469 4.6469 5.2372 5.2372 6.4508 6.4508 8.9373 8.9373 9.2283 9.2283 10.0151 10.0151 10.3411 10.3411 k = 0.1711 0.2894 1.0456 ( 3138 PWs) bands (ev): -20.3694 -20.3694 -7.1674 -7.1674 -5.3014 -5.3014 -5.1013 -5.1013 -0.9710 -0.9710 -0.8466 -0.8466 2.2417 2.2417 2.4407 2.4407 4.5244 4.5244 4.6052 4.6052 5.2018 5.2018 6.3816 6.3816 8.9569 8.9569 9.1967 9.1967 9.9903 9.9903 10.3594 10.3594 k = 0.1776 0.2745 1.0619 ( 3138 PWs) bands (ev): -20.3683 -20.3683 -7.1695 -7.1695 -5.3039 -5.3039 -5.1033 -5.1033 -0.9484 -0.9484 -0.8044 -0.8044 2.2028 2.2028 2.3828 2.3828 4.5267 4.5267 4.5819 4.5819 5.1692 5.1692 6.3076 6.3076 8.9861 8.9861 9.1690 9.1690 9.9625 9.9625 10.3614 10.3614 k = 0.1842 0.2595 1.0783 ( 3136 PWs) bands (ev): -20.3673 -20.3673 -7.1716 -7.1716 -5.3067 -5.3067 -5.1046 -5.1046 -0.9266 -0.9266 -0.7631 -0.7631 2.1654 2.1654 2.3242 2.3242 4.5039 4.5039 4.5956 4.5956 5.1396 5.1396 6.2298 6.2298 9.0235 9.0235 9.1454 9.1454 9.9328 9.9328 10.3471 10.3471 k = 0.1908 0.2446 1.0946 ( 3140 PWs) bands (ev): -20.3663 -20.3663 -7.1735 -7.1735 -5.3095 -5.3095 -5.1054 -5.1054 -0.9060 -0.9060 -0.7232 -0.7232 2.1298 2.1298 2.2662 2.2662 4.4730 4.4730 4.6281 4.6281 5.1129 5.1129 6.1495 6.1495 9.0672 9.0672 9.1265 9.1265 9.9022 9.9022 10.3176 10.3176 k = 0.1974 0.2296 1.1110 ( 3142 PWs) bands (ev): -20.3655 -20.3655 -7.1753 -7.1753 -5.3124 -5.3124 -5.1058 -5.1058 -0.8867 -0.8867 -0.6852 -0.6852 2.0965 2.0965 2.2102 2.2102 4.4434 4.4434 4.6689 4.6689 5.0891 5.0891 6.0679 6.0679 9.0988 9.0988 9.1297 9.1297 9.8717 9.8717 10.2750 10.2750 k = 0.2039 0.2147 1.1273 ( 3144 PWs) bands (ev): -20.3647 -20.3647 -7.1769 -7.1769 -5.3152 -5.3152 -5.1058 -5.1058 -0.8690 -0.8690 -0.6496 -0.6496 2.0658 2.0658 2.1575 2.1575 4.4166 4.4166 4.7151 4.7151 5.0683 5.0683 5.9861 5.9861 9.0903 9.0903 9.1819 9.1819 9.8421 9.8421 10.2215 10.2215 k = 0.2105 0.1997 1.1436 ( 3140 PWs) bands (ev): -20.3640 -20.3640 -7.1784 -7.1784 -5.3178 -5.3178 -5.1056 -5.1056 -0.8531 -0.8531 -0.6172 -0.6172 2.0382 2.0382 2.1092 2.1092 4.3933 4.3933 4.7649 4.7649 5.0504 5.0504 5.9054 5.9054 9.0799 9.0799 9.2435 9.2435 9.8144 9.8144 10.1595 10.1595 k = 0.2171 0.1848 1.1600 ( 3140 PWs) bands (ev): -20.3635 -20.3635 -7.1797 -7.1797 -5.3201 -5.3201 -5.1053 -5.1053 -0.8392 -0.8392 -0.5883 -0.5883 2.0140 2.0140 2.0665 2.0665 4.3734 4.3734 4.8165 4.8165 5.0355 5.0355 5.8276 5.8276 9.0715 9.0715 9.3098 9.3098 9.7893 9.7893 10.0913 10.0913 k = 0.2237 0.1698 1.1763 ( 3146 PWs) bands (ev): -20.3630 -20.3630 -7.1808 -7.1808 -5.3221 -5.3221 -5.1050 -5.1050 -0.8275 -0.8275 -0.5637 -0.5637 1.9931 1.9931 2.0306 2.0306 4.3571 4.3571 4.8679 4.8679 5.0236 5.0236 5.7545 5.7545 9.0651 9.0651 9.3796 9.3796 9.7675 9.7675 10.0188 10.0188 k = 0.2303 0.1548 1.1926 ( 3152 PWs) bands (ev): -20.3626 -20.3626 -7.1816 -7.1816 -5.3237 -5.3237 -5.1047 -5.1047 -0.8183 -0.8183 -0.5439 -0.5439 1.9757 1.9757 2.0026 2.0026 4.3444 4.3444 4.9156 4.9156 5.0152 5.0152 5.6892 5.6892 9.0605 9.0605 9.4518 9.4518 9.7492 9.7492 9.9441 9.9441 k = 0.2368 0.1399 1.2090 ( 3154 PWs) bands (ev): -20.3623 -20.3623 -7.1823 -7.1823 -5.3249 -5.3249 -5.1044 -5.1044 -0.8115 -0.8115 -0.5294 -0.5294 1.9618 1.9618 1.9833 1.9833 4.3353 4.3353 4.9545 4.9545 5.0112 5.0112 5.6357 5.6357 9.0575 9.0575 9.5252 9.5252 9.7341 9.7341 9.8702 9.8702 k = 0.2434 0.1249 1.2253 ( 3152 PWs) bands (ev): -20.3622 -20.3622 -7.1826 -7.1826 -5.3256 -5.3256 -5.1042 -5.1042 -0.8075 -0.8075 -0.5205 -0.5205 1.9524 1.9524 1.9726 1.9726 4.3298 4.3298 4.9769 4.9769 5.0137 5.0137 5.5996 5.5996 9.0558 9.0558 9.5962 9.5962 9.7184 9.7184 9.8052 9.8052 k = 0.2500 0.1100 1.2417 ( 3160 PWs) bands (ev): -20.3621 -20.3621 -7.1828 -7.1828 -5.3259 -5.3259 -5.1042 -5.1042 -0.8061 -0.8061 -0.5175 -0.5175 1.9490 1.9490 1.9692 1.9692 4.3280 4.3280 4.9824 4.9824 5.0174 5.0174 5.5867 5.5867 9.0552 9.0552 9.6418 9.6418 9.6985 9.6985 9.7762 9.7762 k = 0.2500 0.1100 1.2417 ( 3160 PWs) bands (ev): -20.3621 -20.3621 -7.1828 -7.1828 -5.3259 -5.3259 -5.1042 -5.1042 -0.8061 -0.8061 -0.5175 -0.5175 1.9490 1.9490 1.9692 1.9692 4.3280 4.3280 4.9824 4.9824 5.0174 5.0174 5.5867 5.5867 9.0552 9.0552 9.6418 9.6418 9.6985 9.6985 9.7762 9.7762 k = 0.2692 0.1184 1.2324 ( 3150 PWs) bands (ev): -20.3621 -20.3621 -7.1827 -7.1827 -5.3258 -5.3258 -5.1042 -5.1042 -0.8064 -0.8064 -0.5179 -0.5179 1.9436 1.9436 1.9760 1.9760 4.3269 4.3269 4.9588 4.9588 5.0397 5.0397 5.5920 5.5920 9.0278 9.0278 9.6326 9.6326 9.6948 9.6948 9.8225 9.8225 k = 0.2885 0.1269 1.2232 ( 3144 PWs) bands (ev): -20.3621 -20.3621 -7.1827 -7.1827 -5.3257 -5.3257 -5.1042 -5.1042 -0.8070 -0.8070 -0.5194 -0.5194 1.9358 1.9358 1.9879 1.9879 4.3236 4.3236 4.9242 4.9242 5.0707 5.0707 5.6075 5.6075 8.9578 8.9578 9.5780 9.5780 9.7626 9.7626 9.8974 9.8974 k = 0.3077 0.1354 1.2139 ( 3144 PWs) bands (ev): -20.3622 -20.3622 -7.1826 -7.1826 -5.3255 -5.3255 -5.1043 -5.1043 -0.8079 -0.8079 -0.5222 -0.5222 1.9299 1.9299 2.0010 2.0010 4.3180 4.3180 4.8901 4.8901 5.0997 5.0997 5.6315 5.6315 8.8668 8.8668 9.5210 9.5210 9.8557 9.8557 9.9829 9.9829 k = 0.3269 0.1438 1.2047 ( 3146 PWs) bands (ev): -20.3623 -20.3623 -7.1824 -7.1824 -5.3252 -5.3252 -5.1044 -5.1044 -0.8087 -0.8087 -0.5266 -0.5266 1.9268 1.9268 2.0145 2.0145 4.3103 4.3103 4.8579 4.8579 5.1267 5.1267 5.6612 5.6612 8.7700 8.7700 9.4681 9.4681 9.9493 9.9493 10.0827 10.0827 k = 0.3462 0.1523 1.1954 ( 3143 PWs) bands (ev): -20.3623 -20.3623 -7.1823 -7.1823 -5.3249 -5.3249 -5.1045 -5.1045 -0.8092 -0.8092 -0.5329 -0.5329 1.9269 1.9269 2.0279 2.0279 4.3008 4.3008 4.8282 4.8282 5.1524 5.1524 5.6935 5.6935 8.6759 8.6759 9.4201 9.4201 10.0318 10.0318 10.1987 10.1987 k = 0.3654 0.1607 1.1862 ( 3145 PWs) bands (ev): -20.3624 -20.3624 -7.1820 -7.1820 -5.3244 -5.3244 -5.1046 -5.1046 -0.8094 -0.8094 -0.5412 -0.5412 1.9306 1.9306 2.0411 2.0411 4.2900 4.2900 4.8015 4.8015 5.1774 5.1774 5.7252 5.7252 8.5899 8.5899 9.3775 9.3775 10.1029 10.1029 10.3253 10.3253 k = 0.3846 0.1692 1.1770 ( 3143 PWs) bands (ev): -20.3625 -20.3625 -7.1818 -7.1818 -5.3239 -5.3239 -5.1048 -5.1048 -0.8090 -0.8090 -0.5517 -0.5517 1.9379 1.9379 2.0537 2.0537 4.2785 4.2785 4.7782 4.7782 5.2023 5.2023 5.7533 5.7533 8.5155 8.5155 9.3408 9.3408 10.1644 10.1644 10.4556 10.4556 k = 0.4038 0.1777 1.1677 ( 3137 PWs) bands (ev): -20.3627 -20.3627 -7.1815 -7.1815 -5.3233 -5.3233 -5.1049 -5.1049 -0.8081 -0.8081 -0.5643 -0.5643 1.9488 1.9488 2.0656 2.0656 4.2669 4.2669 4.7588 4.7588 5.2268 5.2268 5.7754 5.7754 8.4555 8.4555 9.3104 9.3104 10.2170 10.2170 10.5838 10.5838 k = 0.4231 0.1861 1.1585 ( 3136 PWs) bands (ev): -20.3628 -20.3628 -7.1812 -7.1812 -5.3227 -5.3227 -5.1052 -5.1052 -0.8066 -0.8066 -0.5789 -0.5789 1.9634 1.9634 2.0767 2.0767 4.2557 4.2557 4.7434 4.7434 5.2504 5.2504 5.7900 5.7900 8.4113 8.4113 9.2869 9.2869 10.2603 10.2603 10.7048 10.7048 k = 0.4423 0.1946 1.1492 ( 3141 PWs) bands (ev): -20.3630 -20.3630 -7.1808 -7.1808 -5.3219 -5.3219 -5.1054 -5.1054 -0.8045 -0.8045 -0.5956 -0.5956 1.9813 1.9813 2.0867 2.0867 4.2454 4.2454 4.7324 4.7324 5.2721 5.2721 5.7966 5.7966 8.3837 8.3837 9.2709 9.2709 10.2936 10.2936 10.8128 10.8128 k = 0.4615 0.2030 1.1400 ( 3141 PWs) bands (ev): -20.3632 -20.3632 -7.1804 -7.1804 -5.3211 -5.3211 -5.1057 -5.1057 -0.8019 -0.8019 -0.6139 -0.6139 2.0026 2.0026 2.0955 2.0955 4.2365 4.2365 4.7260 4.7260 5.2901 5.2901 5.7964 5.7964 8.3724 8.3724 9.2631 9.2631 10.3163 10.3163 10.9010 10.9010 k = 0.4808 0.2115 1.1307 ( 3141 PWs) bands (ev): -20.3634 -20.3634 -7.1799 -7.1799 -5.3201 -5.3201 -5.1060 -5.1060 -0.7989 -0.7989 -0.6337 -0.6337 2.0267 2.0267 2.1031 2.1031 4.2294 4.2294 4.7243 4.7243 5.3022 5.3022 5.7917 5.7917 8.3762 8.3762 9.2641 9.2641 10.3278 10.3278 10.9619 10.9619 k = 0.5000 0.2200 1.1215 ( 3136 PWs) bands (ev): -20.3636 -20.3636 -7.1794 -7.1794 -5.3192 -5.3192 -5.1063 -5.1063 -0.7962 -0.7962 -0.6541 -0.6541 2.0535 2.0535 2.1094 2.1094 4.2242 4.2242 4.7274 4.7274 5.3054 5.3054 5.7864 5.7864 8.3932 8.3932 9.2744 9.2744 10.3282 10.3282 10.9889 10.9889 k = 0.5000 0.2200 1.1215 ( 3136 PWs) bands (ev): -20.3636 -20.3636 -7.1794 -7.1794 -5.3192 -5.3192 -5.1063 -5.1063 -0.7962 -0.7962 -0.6541 -0.6541 2.0535 2.0535 2.1094 2.1094 4.2242 4.2242 4.7274 4.7274 5.3054 5.3054 5.7864 5.7864 8.3932 8.3932 9.2744 9.2744 10.3282 10.3282 10.9889 10.9889 k = 0.5000 0.2200 1.0981 ( 3136 PWs) bands (ev): -20.3642 -20.3642 -7.1780 -7.1780 -5.3163 -5.3163 -5.1072 -5.1072 -0.7895 -0.7895 -0.7093 -0.7093 2.1221 2.1221 2.1321 2.1321 4.2126 4.2126 4.7426 4.7426 5.3010 5.3010 5.7752 5.7752 8.4547 8.4547 9.3155 9.3155 10.3140 10.3140 11.0139 11.0139 k = 0.5000 0.2200 1.0748 ( 3140 PWs) bands (ev): -20.3649 -20.3649 -7.1763 -7.1763 -5.3129 -5.3129 -5.1082 -5.1082 -0.7828 -0.7828 -0.7692 -0.7692 2.1427 2.1427 2.2145 2.2145 4.1978 4.1978 4.7605 4.7605 5.2993 5.2993 5.7635 5.7635 8.5232 8.5232 9.3624 9.3624 10.2973 10.2973 11.0437 11.0437 k = 0.5000 0.2200 1.0514 ( 3144 PWs) bands (ev): -20.3658 -20.3658 -7.1744 -7.1744 -5.3090 -5.3090 -5.1094 -5.1094 -0.8360 -0.8360 -0.7729 -0.7729 2.1639 2.1639 2.3065 2.3065 4.1798 4.1798 4.7811 4.7811 5.3014 5.3014 5.7517 5.7517 8.5973 8.5973 9.4143 9.4143 10.2781 10.2781 11.0784 11.0784 k = 0.5000 0.2200 1.0280 ( 3148 PWs) bands (ev): -20.3667 -20.3667 -7.1723 -7.1723 -5.3046 -5.3046 -5.1107 -5.1107 -0.9047 -0.9047 -0.7638 -0.7638 2.1877 2.1877 2.4049 2.4049 4.1583 4.1583 4.8043 4.8043 5.3081 5.3081 5.7405 5.7405 8.6750 8.6750 9.4706 9.4706 10.2566 10.2566 11.1183 11.1183 k = 0.5000 0.2200 1.0047 ( 3140 PWs) bands (ev): -20.3677 -20.3677 -7.1699 -7.1699 -5.2997 -5.2997 -5.1122 -5.1122 -0.9759 -0.9759 -0.7540 -0.7540 2.2142 2.2142 2.5082 2.5082 4.1336 4.1336 4.8303 4.8303 5.3201 5.3201 5.7306 5.7306 8.7546 8.7546 9.5303 9.5303 10.2328 10.2328 11.1632 11.1632 k = 0.5000 0.2200 0.9813 ( 3140 PWs) bands (ev): -20.3688 -20.3688 -7.1673 -7.1673 -5.2942 -5.2942 -5.1138 -5.1138 -1.0488 -1.0488 -0.7438 -0.7438 2.2435 2.2435 2.6154 2.6154 4.1060 4.1060 4.8590 4.8590 5.3377 5.3377 5.7226 5.7226 8.8338 8.8338 9.5927 9.5927 10.2069 10.2069 11.2133 11.2133 k = 0.5000 0.2200 0.9579 ( 3132 PWs) bands (ev): -20.3700 -20.3700 -7.1645 -7.1645 -5.2883 -5.2883 -5.1155 -5.1155 -1.1227 -1.1227 -0.7334 -0.7334 2.2755 2.2755 2.7254 2.7254 4.0759 4.0759 4.8903 4.8903 5.3611 5.3611 5.7172 5.7172 8.9104 8.9104 9.6569 9.6569 10.1792 10.1792 11.2684 11.2684 k = 0.5000 0.2200 0.9346 ( 3132 PWs) bands (ev): -20.3713 -20.3713 -7.1615 -7.1615 -5.2818 -5.2818 -5.1173 -5.1173 -1.1970 -1.1970 -0.7229 -0.7229 2.3102 2.3102 2.8371 2.8371 4.0440 4.0440 4.9243 4.9243 5.3902 5.3902 5.7151 5.7151 8.9819 8.9819 9.7217 9.7217 10.1501 10.1501 11.3284 11.3284 k = 0.5000 0.2200 0.9112 ( 3130 PWs) bands (ev): -20.3727 -20.3727 -7.1582 -7.1582 -5.2748 -5.2748 -5.1192 -5.1192 -1.2713 -1.2713 -0.7126 -0.7126 2.3476 2.3476 2.9496 2.9496 4.0110 4.0110 4.9610 4.9610 5.4247 5.4247 5.7171 5.7171 9.0458 9.0458 9.7858 9.7858 10.1203 10.1203 11.3930 11.3930 k = 0.5000 0.2200 0.8879 ( 3136 PWs) bands (ev): -20.3742 -20.3742 -7.1548 -7.1548 -5.2673 -5.2673 -5.1211 -5.1211 -1.3451 -1.3451 -0.7026 -0.7026 2.3876 2.3876 3.0619 3.0619 3.9776 3.9776 5.0003 5.0003 5.4642 5.4642 5.7240 5.7240 9.0998 9.0998 9.8469 9.8469 10.0913 10.0913 11.4616 11.4616 k = 0.5000 0.2200 0.8645 ( 3140 PWs) bands (ev): -20.3757 -20.3757 -7.1512 -7.1512 -5.2593 -5.2593 -5.1232 -5.1232 -1.4181 -1.4181 -0.6931 -0.6931 2.4304 2.4304 3.1731 3.1731 3.9445 3.9445 5.0423 5.0423 5.5083 5.5083 5.7365 5.7365 9.1418 9.1418 9.8994 9.8994 10.0682 10.0682 11.5334 11.5334 k = 0.5000 0.2200 0.8411 ( 3148 PWs) bands (ev): -20.3773 -20.3773 -7.1474 -7.1474 -5.2509 -5.2509 -5.1253 -5.1253 -1.4900 -1.4900 -0.6843 -0.6843 2.4759 2.4759 3.2823 3.2823 3.9125 3.9125 5.0869 5.0869 5.5564 5.5564 5.7555 5.7555 9.1704 9.1704 9.9282 9.9282 10.0653 10.0653 11.6071 11.6071 k = 0.5000 0.2200 0.8178 ( 3144 PWs) bands (ev): -20.3789 -20.3789 -7.1434 -7.1434 -5.2421 -5.2421 -5.1273 -5.1273 -1.5607 -1.5607 -0.6765 -0.6765 2.5240 2.5240 3.3884 3.3884 3.8823 3.8823 5.1340 5.1340 5.6079 5.6079 5.7815 5.7815 9.1851 9.1851 9.9199 9.9199 10.0952 10.0952 11.6814 11.6814 k = 0.5000 0.2200 0.7944 ( 3140 PWs) bands (ev): -20.3806 -20.3806 -7.1393 -7.1393 -5.2328 -5.2328 -5.1294 -5.1294 -1.6299 -1.6299 -0.6698 -0.6698 2.5748 2.5748 3.4907 3.4907 3.8544 3.8544 5.1837 5.1837 5.6622 5.6622 5.8154 5.8154 9.1865 9.1865 9.8896 9.8896 10.1422 10.1422 11.7553 11.7553 k = 0.5000 0.2200 0.7710 ( 3138 PWs) bands (ev): -20.3824 -20.3824 -7.1351 -7.1351 -5.2233 -5.2233 -5.1313 -5.1313 -1.6974 -1.6974 -0.6644 -0.6644 2.6282 2.6282 3.5884 3.5884 3.8294 3.8294 5.2359 5.2359 5.7185 5.7185 5.8578 5.8578 9.1762 9.1762 9.8503 9.8503 10.1925 10.1925 11.8295 11.8295 k = 0.5000 0.2200 0.7477 ( 3138 PWs) bands (ev): -20.3842 -20.3842 -7.1307 -7.1307 -5.2135 -5.2135 -5.1330 -5.1330 -1.7632 -1.7632 -0.6605 -0.6605 2.6842 2.6842 3.6807 3.6807 3.8078 3.8078 5.2906 5.2906 5.7760 5.7760 5.9089 5.9089 9.1564 9.1564 9.8064 9.8064 10.2412 10.2412 11.9023 11.9023 k = 0.5000 0.2200 0.7243 ( 3134 PWs) bands (ev): -20.3860 -20.3860 -7.1263 -7.1263 -5.2038 -5.2038 -5.1343 -5.1343 -1.8271 -1.8271 -0.6583 -0.6583 2.7428 2.7428 3.7671 3.7671 3.7904 3.7904 5.3478 5.3478 5.8340 5.8340 5.9691 5.9691 9.1298 9.1298 9.7592 9.7592 10.2860 10.2860 11.9590 11.9590 k = 0.5000 0.2200 0.7009 ( 3134 PWs) bands (ev): -20.3879 -20.3879 -7.1217 -7.1217 -5.1943 -5.1943 -5.1349 -5.1349 -1.8890 -1.8890 -0.6578 -0.6578 2.8041 2.8041 3.7765 3.7765 3.8481 3.8481 5.4074 5.4074 5.8914 5.8914 6.0384 6.0384 9.0990 9.0990 9.7091 9.7091 10.3258 10.3258 11.8018 11.8018 k = 0.5000 0.2200 0.6776 ( 3136 PWs) bands (ev): -20.3898 -20.3898 -7.1171 -7.1171 -5.1856 -5.1856 -5.1343 -5.1343 -1.9489 -1.9489 -0.6592 -0.6592 2.8678 2.8678 3.7677 3.7677 3.9225 3.9225 5.4694 5.4694 5.9475 5.9475 6.1164 6.1164 9.0669 9.0669 9.6562 9.6562 10.3596 10.3596 11.6207 11.6207 k = 0.5000 0.2200 0.6542 ( 3146 PWs) bands (ev): -20.3917 -20.3917 -7.1124 -7.1124 -5.1785 -5.1785 -5.1318 -5.1318 -2.0066 -2.0066 -0.6625 -0.6625 2.9342 2.9342 3.7637 3.7637 3.9910 3.9910 5.5337 5.5337 6.0012 6.0012 6.2025 6.2025 9.0357 9.0357 9.6004 9.6004 10.3867 10.3867 11.4417 11.4417 k = 0.5000 0.2200 0.6308 ( 3138 PWs) bands (ev): -20.3936 -20.3936 -7.1077 -7.1077 -5.1737 -5.1737 -5.1266 -5.1266 -2.0622 -2.0622 -0.6679 -0.6679 3.0030 3.0030 3.7648 3.7648 4.0538 4.0538 5.6003 5.6003 6.0514 6.0514 6.2959 6.2959 9.0078 9.0078 9.5413 9.5413 10.4065 10.4065 11.2665 11.2665 k = 0.5000 0.2200 0.6075 ( 3138 PWs) bands (ev): -20.3956 -20.3956 -7.1030 -7.1030 -5.1713 -5.1713 -5.1186 -5.1186 -2.1156 -2.1156 -0.6752 -0.6752 3.0743 3.0743 3.7712 3.7712 4.1115 4.1115 5.6691 5.6691 6.0972 6.0972 6.3955 6.3955 8.9847 8.9847 9.4784 9.4784 10.4187 10.4187 11.0960 11.0960 k = 0.5000 0.2200 0.5841 ( 3134 PWs) bands (ev): -20.3975 -20.3975 -7.0983 -7.0983 -5.1707 -5.1707 -5.1085 -5.1085 -2.1668 -2.1668 -0.6846 -0.6846 3.1481 3.1481 3.7829 3.7829 4.1646 4.1646 5.7400 5.7400 6.1376 6.1376 6.4999 6.4999 8.9678 8.9678 9.4111 9.4111 10.4235 10.4235 10.9315 10.9315 k = 0.5000 0.2200 0.5607 ( 3138 PWs) bands (ev): -20.3994 -20.3994 -7.0936 -7.0936 -5.1714 -5.1714 -5.0969 -5.0969 -2.2158 -2.2158 -0.6960 -0.6960 3.2243 3.2243 3.8001 3.8001 4.2137 4.2137 5.8129 5.8129 6.1717 6.1717 6.6079 6.6079 8.9575 8.9575 9.3385 9.3385 10.4214 10.4214 10.7737 10.7737 k = 0.5000 0.2200 0.5374 ( 3136 PWs) bands (ev): -20.4013 -20.4013 -7.0890 -7.0890 -5.1727 -5.1727 -5.0844 -5.0844 -2.2625 -2.2625 -0.7092 -0.7092 3.3028 3.3028 3.8227 3.8227 4.2595 4.2595 5.8877 5.8877 6.1991 6.1991 6.7176 6.7176 8.9536 8.9536 9.2598 9.2598 10.4126 10.4126 10.6228 10.6228 k = 0.5000 0.2200 0.5140 ( 3124 PWs) bands (ev): -20.4032 -20.4032 -7.0844 -7.0844 -5.1744 -5.1744 -5.0712 -5.0712 -2.3070 -2.3070 -0.7241 -0.7241 3.3837 3.3837 3.8507 3.8507 4.3025 4.3025 5.9641 5.9641 6.2194 6.2194 6.8276 6.8276 8.9544 8.9544 9.1744 9.1744 10.3935 10.3935 10.4800 10.4801 k = 0.5000 0.2200 0.4907 ( 3124 PWs) bands (ev): -20.4051 -20.4051 -7.0799 -7.0799 -5.1763 -5.1763 -5.0577 -5.0577 -2.3493 -2.3493 -0.7407 -0.7407 3.4668 3.4668 3.8841 3.8841 4.3433 4.3433 6.0416 6.0416 6.2328 6.2328 6.9359 6.9359 8.9562 8.9562 9.0822 9.0822 10.3177 10.3177 10.3642 10.3642 k = 0.5000 0.2200 0.4673 ( 3132 PWs) bands (ev): -20.4069 -20.4069 -7.0755 -7.0755 -5.1783 -5.1783 -5.0439 -5.0439 -2.3894 -2.3894 -0.7587 -0.7587 3.5521 3.5521 3.9229 3.9229 4.3824 4.3824 6.1187 6.1187 6.2409 6.2409 7.0406 7.0406 8.9466 8.9466 8.9900 8.9900 10.1987 10.1987 10.2532 10.2532 k = 0.5000 0.2200 0.4439 ( 3136 PWs) bands (ev): -20.4087 -20.4087 -7.0712 -7.0712 -5.1804 -5.1804 -5.0300 -5.0300 -2.4272 -2.4272 -0.7780 -0.7780 3.6395 3.6395 3.9667 3.9667 4.4201 4.4201 6.1860 6.1860 6.2532 6.2532 7.1401 7.1401 8.8627 8.8627 8.9536 8.9536 10.0989 10.0989 10.1508 10.1508 k = 0.5000 0.2200 0.4206 ( 3136 PWs) bands (ev): -20.4104 -20.4104 -7.0671 -7.0671 -5.1824 -5.1824 -5.0161 -5.0161 -2.4629 -2.4629 -0.7983 -0.7983 3.7289 3.7289 4.0156 4.0156 4.4567 4.4567 6.2079 6.2079 6.3059 6.3059 7.2323 7.2323 8.7475 8.7475 8.9220 8.9220 10.0289 10.0289 10.0634 10.0634 k = 0.5000 0.2200 0.3972 ( 3136 PWs) bands (ev): -20.4121 -20.4121 -7.0631 -7.0631 -5.1844 -5.1844 -5.0022 -5.0022 -2.4964 -2.4964 -0.8194 -0.8194 3.8202 3.8202 4.0692 4.0692 4.4925 4.4925 6.1993 6.1993 6.3843 6.3843 7.3155 7.3155 8.6239 8.6239 8.8672 8.8672 9.9672 9.9672 10.0187 10.0187 k = 0.5000 0.2200 0.3738 ( 3140 PWs) bands (ev): -20.4137 -20.4137 -7.0593 -7.0593 -5.1863 -5.1863 -4.9885 -4.9885 -2.5278 -2.5278 -0.8411 -0.8411 3.9132 3.9132 4.1274 4.1274 4.5276 4.5276 6.1815 6.1815 6.4679 6.4679 7.3884 7.3884 8.4944 8.4944 8.7873 8.7873 9.8989 9.8989 10.0311 10.0311 k = 0.5000 0.2200 0.3505 ( 3144 PWs) bands (ev): -20.4153 -20.4153 -7.0557 -7.0557 -5.1882 -5.1882 -4.9751 -4.9751 -2.5571 -2.5571 -0.8631 -0.8631 4.0078 4.0078 4.1900 4.1900 4.5621 4.5621 6.1583 6.1583 6.5531 6.5531 7.4498 7.4498 8.3605 8.3605 8.6867 8.6867 9.8368 9.8368 10.0817 10.0817 k = 0.5000 0.2200 0.3271 ( 3140 PWs) bands (ev): -20.4168 -20.4168 -7.0522 -7.0522 -5.1899 -5.1899 -4.9619 -4.9619 -2.5843 -2.5843 -0.8851 -0.8851 4.1036 4.1036 4.2567 4.2567 4.5961 4.5961 6.1310 6.1310 6.6391 6.6391 7.4991 7.4991 8.2236 8.2236 8.5719 8.5719 9.7818 9.7818 10.1615 10.1615 k = 0.5000 0.2200 0.3037 ( 3130 PWs) bands (ev): -20.4182 -20.4182 -7.0490 -7.0490 -5.1916 -5.1916 -4.9492 -4.9492 -2.6095 -2.6095 -0.9070 -0.9070 4.2004 4.2004 4.3273 4.3273 4.6295 4.6295 6.1006 6.1006 6.7253 6.7253 7.5365 7.5365 8.0850 8.0850 8.4490 8.4490 9.7334 9.7334 10.2636 10.2636 k = 0.5000 0.2200 0.2804 ( 3128 PWs) bands (ev): -20.4195 -20.4195 -7.0460 -7.0460 -5.1931 -5.1931 -4.9370 -4.9370 -2.6326 -2.6326 -0.9284 -0.9284 4.2976 4.2976 4.4016 4.4016 4.6624 4.6624 6.0677 6.0677 6.8109 6.8109 7.5624 7.5624 7.9459 7.9459 8.3224 8.3224 9.6908 9.6908 10.3830 10.3830 k = 0.5000 0.2200 0.2570 ( 3132 PWs) bands (ev): -20.4207 -20.4207 -7.0432 -7.0432 -5.1945 -5.1945 -4.9254 -4.9254 -2.6537 -2.6537 -0.9492 -0.9492 4.3945 4.3945 4.4793 4.4793 4.6946 4.6946 6.0326 6.0326 6.8955 6.8955 7.5781 7.5781 7.8074 7.8074 8.1958 8.1958 9.6534 9.6534 10.5158 10.5158 k = 0.5000 0.2200 0.2336 ( 3128 PWs) bands (ev): -20.4218 -20.4218 -7.0406 -7.0406 -5.1957 -5.1957 -4.9145 -4.9145 -2.6729 -2.6729 -0.9690 -0.9690 4.4899 4.4899 4.5606 4.5606 4.7262 4.7262 5.9957 5.9957 6.9783 6.9783 7.5850 7.5850 7.6707 7.6707 8.0716 8.0716 9.6207 9.6207 10.6590 10.6590 k = 0.5000 0.2200 0.2103 ( 3124 PWs) bands (ev): -20.4229 -20.4229 -7.0383 -7.0383 -5.1969 -5.1969 -4.9043 -4.9043 -2.6902 -2.6902 -0.9877 -0.9877 4.5822 4.5822 4.6453 4.6453 4.7576 4.7576 5.9572 5.9572 7.0584 7.0584 7.5367 7.5367 7.5848 7.5848 7.9520 7.9520 9.5920 9.5920 10.8093 10.8093 k = 0.5000 0.2200 0.1869 ( 3122 PWs) bands (ev): -20.4238 -20.4238 -7.0361 -7.0361 -5.1979 -5.1979 -4.8949 -4.8949 -2.7056 -2.7056 -1.0051 -1.0051 4.6687 4.6687 4.7328 4.7328 4.7902 4.7902 5.9170 5.9170 7.1348 7.1348 7.4068 7.4068 7.5795 7.5795 7.8388 7.8388 9.5672 9.5672 10.7377 10.7377 k = 0.5000 0.2200 0.1636 ( 3130 PWs) bands (ev): -20.4247 -20.4247 -7.0343 -7.0343 -5.1988 -5.1988 -4.8864 -4.8864 -2.7190 -2.7190 -1.0209 -1.0209 4.7437 4.7437 4.8181 4.8181 4.8328 4.8328 5.8753 5.8753 7.2060 7.2060 7.2824 7.2824 7.5710 7.5710 7.7338 7.7338 9.5459 9.5459 10.6315 10.6315 k = 0.5000 0.2200 0.1402 ( 3126 PWs) bands (ev): -20.4254 -20.4254 -7.0327 -7.0327 -5.1995 -5.1995 -4.8789 -4.8789 -2.7307 -2.7307 -1.0350 -1.0350 4.7957 4.7957 4.8816 4.8816 4.9136 4.9136 5.8321 5.8321 7.1643 7.1643 7.2714 7.2714 7.5610 7.5610 7.6388 7.6388 9.5278 9.5278 10.5350 10.5350 k = 0.5000 0.2200 0.1168 ( 3126 PWs) bands (ev): -20.4261 -20.4261 -7.0313 -7.0313 -5.2002 -5.2002 -4.8725 -4.8725 -2.7405 -2.7405 -1.0472 -1.0472 4.8270 4.8270 4.9518 4.9518 4.9984 4.9984 5.7875 5.7875 7.0560 7.0560 7.3273 7.3273 7.5469 7.5469 7.5606 7.5606 9.5128 9.5128 10.4496 10.4496 k = 0.5000 0.2200 0.0935 ( 3124 PWs) bands (ev): -20.4266 -20.4266 -7.0302 -7.0302 -5.2007 -5.2007 -4.8671 -4.8671 -2.7485 -2.7485 -1.0574 -1.0574 4.8483 4.8483 5.0232 5.0232 5.0774 5.0774 5.7421 5.7421 6.9595 6.9595 7.3712 7.3712 7.4841 7.4841 7.5480 7.5480 9.5007 9.5007 10.3768 10.3768 k = 0.5000 0.2200 0.0701 ( 3126 PWs) bands (ev): -20.4270 -20.4270 -7.0293 -7.0293 -5.2011 -5.2011 -4.8629 -4.8629 -2.7547 -2.7547 -1.0654 -1.0654 4.8639 4.8639 5.0889 5.0889 5.1472 5.1472 5.6974 5.6974 6.8780 6.8780 7.3939 7.3939 7.4369 7.4369 7.5471 7.5471 9.4914 9.4914 10.3182 10.3182 k = 0.5000 0.2200 0.0467 ( 3118 PWs) bands (ev): -20.4273 -20.4273 -7.0287 -7.0287 -5.2014 -5.2014 -4.8599 -4.8599 -2.7591 -2.7591 -1.0712 -1.0712 4.8749 4.8749 5.1431 5.1431 5.2040 5.2040 5.6567 5.6567 6.8155 6.8155 7.3739 7.3739 7.4343 7.4343 7.5513 7.5513 9.4848 9.4848 10.2751 10.2751 k = 0.5000 0.2200 0.0234 ( 3120 PWs) bands (ev): -20.4274 -20.4274 -7.0283 -7.0283 -5.2016 -5.2016 -4.8580 -4.8580 -2.7617 -2.7617 -1.0747 -1.0747 4.8814 4.8814 5.1795 5.1795 5.2430 5.2430 5.6261 5.6261 6.7759 6.7759 7.3511 7.3511 7.4403 7.4403 7.5569 7.5569 9.4809 9.4809 10.2487 10.2487 k = 0.5000 0.2200 0.0000 ( 3120 PWs) bands (ev): -20.4275 -20.4275 -7.0282 -7.0282 -5.2016 -5.2016 -4.8574 -4.8574 -2.7626 -2.7626 -1.0759 -1.0759 4.8836 4.8836 5.1923 5.1923 5.2574 5.2574 5.6142 5.6142 6.7623 6.7623 7.3431 7.3431 7.4422 7.4422 7.5593 7.5593 9.4796 9.4796 10.2399 10.2399 k = 0.0000 0.0000 1.2417 ( 3134 PWs) bands (ev): -20.3621 -20.3621 -7.1828 -7.1828 -5.3259 -5.3259 -5.1042 -5.1042 -0.8125 -0.8125 -0.5091 -0.5091 1.8600 1.8600 2.0720 2.0720 4.2475 4.2475 4.6908 4.6908 5.3294 5.3294 5.8171 5.8171 8.2362 8.2362 9.1736 9.1736 10.3605 10.3605 10.9321 10.9321 k = 0.0208 0.0092 1.2417 ( 3136 PWs) bands (ev): -20.3621 -20.3621 -7.1828 -7.1828 -5.3259 -5.3259 -5.1042 -5.1042 -0.8124 -0.8124 -0.5093 -0.5093 1.8608 1.8608 2.0710 2.0710 4.2488 4.2488 4.6934 4.6934 5.3264 5.3264 5.8130 5.8130 8.2455 8.2455 9.1782 9.1782 10.3536 10.3536 10.9101 10.9101 k = 0.0417 0.0183 1.2417 ( 3144 PWs) bands (ev): -20.3621 -20.3621 -7.1828 -7.1828 -5.3259 -5.3259 -5.1042 -5.1042 -0.8121 -0.8121 -0.5097 -0.5097 1.8632 1.8632 2.0679 2.0679 4.2524 4.2524 4.7011 4.7011 5.3176 5.3176 5.8010 5.8010 8.2731 8.2731 9.1920 9.1920 10.3331 10.3331 10.8477 10.8477 k = 0.0625 0.0275 1.2417 ( 3140 PWs) bands (ev): -20.3621 -20.3621 -7.1828 -7.1828 -5.3259 -5.3259 -5.1042 -5.1042 -0.8116 -0.8116 -0.5103 -0.5103 1.8671 1.8671 2.0629 2.0629 4.2583 4.2583 4.7139 4.7139 5.3031 5.3031 5.7821 5.7821 8.3180 8.3180 9.2147 9.2147 10.2998 10.2998 10.7535 10.7535 k = 0.0833 0.0367 1.2417 ( 3142 PWs) bands (ev): -20.3621 -20.3621 -7.1828 -7.1828 -5.3259 -5.3259 -5.1042 -5.1042 -0.8109 -0.8109 -0.5112 -0.5112 1.8726 1.8726 2.0560 2.0560 4.2661 4.2661 4.7314 4.7314 5.2833 5.2833 5.7577 5.7577 8.3789 8.3789 9.2460 9.2460 10.2549 10.2549 10.6373 10.6373 k = 0.1042 0.0458 1.2417 ( 3126 PWs) bands (ev): -20.3621 -20.3621 -7.1828 -7.1828 -5.3259 -5.3259 -5.1042 -5.1042 -0.8101 -0.8101 -0.5122 -0.5122 1.8794 1.8794 2.0475 2.0475 4.2754 4.2754 4.7535 4.7535 5.2587 5.2587 5.7296 5.7296 8.4539 8.4539 9.2854 9.2854 10.1994 10.1994 10.5077 10.5077 k = 0.1250 0.0550 1.2417 ( 3130 PWs) bands (ev): -20.3621 -20.3621 -7.1828 -7.1828 -5.3259 -5.3259 -5.1042 -5.1042 -0.8093 -0.8093 -0.5133 -0.5133 1.8876 1.8876 2.0375 2.0375 4.2857 4.2857 4.7797 4.7797 5.2298 5.2298 5.6998 5.6998 8.5409 8.5409 9.3322 9.3322 10.1340 10.1340 10.3718 10.3718 k = 0.1458 0.0642 1.2417 ( 3136 PWs) bands (ev): -20.3621 -20.3621 -7.1828 -7.1828 -5.3259 -5.3259 -5.1042 -5.1042 -0.8085 -0.8085 -0.5144 -0.5144 1.8971 1.8971 2.0262 2.0262 4.2962 4.2962 4.8097 4.8097 5.1972 5.1972 5.6703 5.6703 8.6374 8.6374 9.3858 9.3858 10.0584 10.0584 10.2367 10.2367 k = 0.1667 0.0733 1.2417 ( 3140 PWs) bands (ev): -20.3621 -20.3621 -7.1828 -7.1828 -5.3259 -5.3259 -5.1042 -5.1042 -0.8077 -0.8077 -0.5154 -0.5154 1.9076 1.9076 2.0141 2.0141 4.3063 4.3063 4.8429 4.8429 5.1616 5.1616 5.6429 5.6429 8.7404 8.7404 9.4453 9.4453 9.9703 9.9703 10.1108 10.1108 k = 0.1875 0.0825 1.2417 ( 3148 PWs) bands (ev): -20.3621 -20.3621 -7.1828 -7.1828 -5.3259 -5.3259 -5.1042 -5.1042 -0.8070 -0.8070 -0.5163 -0.5163 1.9189 1.9189 2.0013 2.0013 4.3151 4.3151 4.8788 4.8788 5.1237 5.1237 5.6196 5.6196 8.8455 8.8455 9.5098 9.5098 9.8688 9.8688 10.0016 10.0016 k = 0.2083 0.0917 1.2417 ( 3148 PWs) bands (ev): -20.3621 -20.3621 -7.1828 -7.1828 -5.3258 -5.3258 -5.1042 -5.1042 -0.8065 -0.8065 -0.5170 -0.5170 1.9309 1.9309 1.9883 1.9883 4.3221 4.3221 4.9166 4.9166 5.0844 5.0844 5.6017 5.6017 8.9449 8.9449 9.5780 9.5780 9.7646 9.7646 9.9084 9.9084 k = 0.2292 0.1008 1.2417 ( 3148 PWs) bands (ev): -20.3621 -20.3621 -7.1828 -7.1828 -5.3258 -5.3258 -5.1042 -5.1042 -0.8062 -0.8062 -0.5174 -0.5174 1.9425 1.9425 1.9760 1.9760 4.3265 4.3265 4.9549 4.9549 5.0452 5.0452 5.5905 5.5905 9.0233 9.0233 9.6442 9.6442 9.6834 9.6834 9.8268 9.8268 k = 0.2500 0.1100 1.2417 ( 3160 PWs) bands (ev): -20.3621 -20.3621 -7.1828 -7.1828 -5.3259 -5.3259 -5.1042 -5.1042 -0.8061 -0.8061 -0.5175 -0.5175 1.9490 1.9490 1.9692 1.9692 4.3280 4.3280 4.9824 4.9824 5.0174 5.0174 5.5867 5.5867 9.0552 9.0552 9.6418 9.6418 9.6985 9.6985 9.7762 9.7762 Writing output data file BaxAlGex2.save init_run : 0.29s CPU 0.44s WALL ( 1 calls) electrons : 120.65s CPU 122.31s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 120.64s CPU 122.30s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.05s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.04s WALL ( 329 calls) cegterg : 108.08s CPU 109.25s WALL ( 382 calls) Called by sum_band: Called by *egterg: h_psi : 86.64s CPU 87.98s WALL ( 6324 calls) s_psi : 2.72s CPU 2.61s WALL ( 6324 calls) g_psi : 0.11s CPU 0.11s WALL ( 5613 calls) cdiaghg : 23.42s CPU 23.52s WALL ( 5942 calls) cegterg:over : 1.97s CPU 2.13s WALL ( 5613 calls) cegterg:upda : 1.72s CPU 1.70s WALL ( 5613 calls) cegterg:last : 1.08s CPU 1.03s WALL ( 1165 calls) cdiaghg:chol : 1.41s CPU 1.33s WALL ( 5942 calls) cdiaghg:inve : 0.70s CPU 0.66s WALL ( 5942 calls) cdiaghg:para : 1.40s CPU 1.32s WALL ( 11884 calls) Called by h_psi: h_psi:vloc : 81.03s CPU 82.27s WALL ( 6324 calls) h_psi:vnl : 5.54s CPU 5.63s WALL ( 6324 calls) add_vuspsi : 2.96s CPU 3.03s WALL ( 6324 calls) General routines calbec : 2.55s CPU 2.58s WALL ( 6324 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 76.32s CPU 77.57s WALL ( 481808 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.09s CPU 0.12s WALL ( 658 calls) Parallel routines fft_scatter : 22.32s CPU 22.56s WALL ( 481831 calls) PWSCF : 2m11.12s CPU 2m23.87s WALL This run was terminated on: 18:30:21 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=