Program PWSCF v.5.1.1 starts on 12Oct2015 at 6:16:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./BPO4.save/ file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 22 6 884 381 60 Max 40 23 7 888 401 64 Sum 1901 1099 323 42529 18687 2991 bravais-lattice index = 14 lattice parameter (alat) = 8.5807 a.u. unit-cell volume = 429.3131 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.580657 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.535845 celldm(5)= -0.535845 celldm(6)= 0.071690 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.071690 0.997427 0.000000 ) a(3) = ( -0.535845 -0.498713 0.681289 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.071875 0.733903 ) b(2) = ( 0.000000 1.002580 0.733903 ) b(3) = ( 0.000000 0.000000 1.467806 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /home/autes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) B 3.00 10.81100 B( 1.00) P 5.00 30.97380 P( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 377 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026525 k( 2) = ( 0.0000000 0.0000000 0.0143903), wk = 0.0026525 k( 3) = ( 0.0000000 0.0000000 0.0287805), wk = 0.0026525 k( 4) = ( 0.0000000 0.0000000 0.0431708), wk = 0.0026525 k( 5) = ( 0.0000000 0.0000000 0.0575610), wk = 0.0026525 k( 6) = ( 0.0000000 0.0000000 0.0719513), wk = 0.0026525 k( 7) = ( 0.0000000 0.0000000 0.0863415), wk = 0.0026525 k( 8) = ( 0.0000000 0.0000000 0.1007318), wk = 0.0026525 k( 9) = ( 0.0000000 0.0000000 0.1151220), wk = 0.0026525 k( 10) = ( 0.0000000 0.0000000 0.1295123), wk = 0.0026525 k( 11) = ( 0.0000000 0.0000000 0.1439025), wk = 0.0026525 k( 12) = ( 0.0000000 0.0000000 0.1582928), wk = 0.0026525 k( 13) = ( 0.0000000 0.0000000 0.1726830), wk = 0.0026525 k( 14) = ( 0.0000000 0.0000000 0.1870733), wk = 0.0026525 k( 15) = ( 0.0000000 0.0000000 0.2014635), wk = 0.0026525 k( 16) = ( 0.0000000 0.0000000 0.2158538), wk = 0.0026525 k( 17) = ( 0.0000000 0.0000000 0.2302441), wk = 0.0026525 k( 18) = ( 0.0000000 0.0000000 0.2446343), wk = 0.0026525 k( 19) = ( 0.0000000 0.0000000 0.2590246), wk = 0.0026525 k( 20) = ( 0.0000000 0.0000000 0.2734148), wk = 0.0026525 k( 21) = ( 0.0000000 0.0000000 0.2878051), wk = 0.0026525 k( 22) = ( 0.0000000 0.0000000 0.3021953), wk = 0.0026525 k( 23) = ( 0.0000000 0.0000000 0.3165856), wk = 0.0026525 k( 24) = ( 0.0000000 0.0000000 0.3309758), wk = 0.0026525 k( 25) = ( 0.0000000 0.0000000 0.3453661), wk = 0.0026525 k( 26) = ( 0.0000000 0.0000000 0.3597563), wk = 0.0026525 k( 27) = ( 0.0000000 0.0000000 0.3741466), wk = 0.0026525 k( 28) = ( 0.0000000 0.0000000 0.3885368), wk = 0.0026525 k( 29) = ( 0.0000000 0.0000000 0.4029271), wk = 0.0026525 k( 30) = ( 0.0000000 0.0000000 0.4173173), wk = 0.0026525 k( 31) = ( 0.0000000 0.0000000 0.4317076), wk = 0.0026525 k( 32) = ( 0.0000000 0.0000000 0.4460978), wk = 0.0026525 k( 33) = ( 0.0000000 0.0000000 0.4604881), wk = 0.0026525 k( 34) = ( 0.0000000 0.0000000 0.4748783), wk = 0.0026525 k( 35) = ( 0.0000000 0.0000000 0.4892686), wk = 0.0026525 k( 36) = ( 0.0000000 0.0000000 0.5036588), wk = 0.0026525 k( 37) = ( 0.0000000 0.0000000 0.5180491), wk = 0.0026525 k( 38) = ( 0.0000000 0.0000000 0.5324394), wk = 0.0026525 k( 39) = ( 0.0000000 0.0000000 0.5468296), wk = 0.0026525 k( 40) = ( 0.0000000 0.0000000 0.5612199), wk = 0.0026525 k( 41) = ( 0.0000000 0.0000000 0.5756101), wk = 0.0026525 k( 42) = ( 0.0000000 0.0000000 0.5900004), wk = 0.0026525 k( 43) = ( 0.0000000 0.0000000 0.6043906), wk = 0.0026525 k( 44) = ( 0.0000000 0.0000000 0.6187809), wk = 0.0026525 k( 45) = ( 0.0000000 0.0000000 0.6331711), wk = 0.0026525 k( 46) = ( 0.0000000 0.0000000 0.6475614), wk = 0.0026525 k( 47) = ( 0.0000000 0.0000000 0.6619516), wk = 0.0026525 k( 48) = ( 0.0000000 0.0000000 0.6763419), wk = 0.0026525 k( 49) = ( 0.0000000 0.0000000 0.6907321), wk = 0.0026525 k( 50) = ( 0.0000000 0.0000000 0.7051224), wk = 0.0026525 k( 51) = ( 0.0000000 0.0000000 0.7195126), wk = 0.0026525 k( 52) = ( 0.0000000 0.0000000 0.7339029), wk = 0.0026525 k( 53) = ( 0.0000000 0.0000000 0.7339029), wk = 0.0026525 k( 54) = ( -0.0098433 0.0105762 0.7339029), wk = 0.0026525 k( 55) = ( -0.0196866 0.0211524 0.7339029), wk = 0.0026525 k( 56) = ( -0.0295299 0.0317286 0.7339029), wk = 0.0026525 k( 57) = ( -0.0393732 0.0423047 0.7339029), wk = 0.0026525 k( 58) = ( -0.0492165 0.0528809 0.7339029), wk = 0.0026525 k( 59) = ( -0.0590598 0.0634571 0.7339029), wk = 0.0026525 k( 60) = ( -0.0689031 0.0740333 0.7339029), wk = 0.0026525 k( 61) = ( -0.0787464 0.0846095 0.7339029), wk = 0.0026525 k( 62) = ( -0.0885897 0.0951857 0.7339029), wk = 0.0026525 k( 63) = ( -0.0984330 0.1057619 0.7339029), wk = 0.0026525 k( 64) = ( -0.1082763 0.1163380 0.7339029), wk = 0.0026525 k( 65) = ( -0.1181196 0.1269142 0.7339029), wk = 0.0026525 k( 66) = ( -0.1279629 0.1374904 0.7339029), wk = 0.0026525 k( 67) = ( -0.1378062 0.1480666 0.7339029), wk = 0.0026525 k( 68) = ( -0.1476495 0.1586428 0.7339029), wk = 0.0026525 k( 69) = ( -0.1574928 0.1692190 0.7339029), wk = 0.0026525 k( 70) = ( -0.1673361 0.1797951 0.7339029), wk = 0.0026525 k( 71) = ( -0.1771794 0.1903713 0.7339029), wk = 0.0026525 k( 72) = ( -0.1870227 0.2009475 0.7339029), wk = 0.0026525 k( 73) = ( -0.1968660 0.2115237 0.7339029), wk = 0.0026525 k( 74) = ( -0.2067093 0.2220999 0.7339029), wk = 0.0026525 k( 75) = ( -0.2165526 0.2326761 0.7339029), wk = 0.0026525 k( 76) = ( -0.2165526 0.2326761 0.7339029), wk = 0.0026525 k( 77) = ( -0.2233014 0.2399273 0.7239970), wk = 0.0026525 k( 78) = ( -0.2300501 0.2471785 0.7140912), wk = 0.0026525 k( 79) = ( -0.2367989 0.2544297 0.7041853), wk = 0.0026525 k( 80) = ( -0.2435476 0.2616810 0.6942795), wk = 0.0026525 k( 81) = ( -0.2502964 0.2689322 0.6843736), wk = 0.0026525 k( 82) = ( -0.2570451 0.2761834 0.6744678), wk = 0.0026525 k( 83) = ( -0.2637938 0.2834347 0.6645619), wk = 0.0026525 k( 84) = ( -0.2705426 0.2906859 0.6546561), wk = 0.0026525 k( 85) = ( -0.2772913 0.2979371 0.6447502), wk = 0.0026525 k( 86) = ( -0.2840401 0.3051883 0.6348444), wk = 0.0026525 k( 87) = ( -0.2907888 0.3124396 0.6249385), wk = 0.0026525 k( 88) = ( -0.2975376 0.3196908 0.6150327), wk = 0.0026525 k( 89) = ( -0.3042863 0.3269420 0.6051268), wk = 0.0026525 k( 90) = ( -0.3110351 0.3341932 0.5952210), wk = 0.0026525 k( 91) = ( -0.3177838 0.3414445 0.5853151), wk = 0.0026525 k( 92) = ( -0.3245326 0.3486957 0.5754093), wk = 0.0026525 k( 93) = ( -0.3312813 0.3559469 0.5655034), wk = 0.0026525 k( 94) = ( -0.3380301 0.3631981 0.5555976), wk = 0.0026525 k( 95) = ( -0.3447788 0.3704494 0.5456917), wk = 0.0026525 k( 96) = ( -0.3515276 0.3777006 0.5357859), wk = 0.0026525 k( 97) = ( -0.3582763 0.3849518 0.5258800), wk = 0.0026525 k( 98) = ( -0.3582763 0.3849518 0.5258800), wk = 0.0026525 k( 99) = ( -0.3513864 0.3775489 0.5157670), wk = 0.0026525 k( 100) = ( -0.3444965 0.3701460 0.5056539), wk = 0.0026525 k( 101) = ( -0.3376065 0.3627431 0.4955408), wk = 0.0026525 k( 102) = ( -0.3307166 0.3553401 0.4854277), wk = 0.0026525 k( 103) = ( -0.3238267 0.3479372 0.4753146), wk = 0.0026525 k( 104) = ( -0.3169367 0.3405343 0.4652016), wk = 0.0026525 k( 105) = ( -0.3100468 0.3331314 0.4550885), wk = 0.0026525 k( 106) = ( -0.3031569 0.3257285 0.4449754), wk = 0.0026525 k( 107) = ( -0.2962669 0.3183255 0.4348623), wk = 0.0026525 k( 108) = ( -0.2893770 0.3109226 0.4247493), wk = 0.0026525 k( 109) = ( -0.2824871 0.3035197 0.4146362), wk = 0.0026525 k( 110) = ( -0.2755972 0.2961168 0.4045231), wk = 0.0026525 k( 111) = ( -0.2687072 0.2887139 0.3944100), wk = 0.0026525 k( 112) = ( -0.2618173 0.2813109 0.3842969), wk = 0.0026525 k( 113) = ( -0.2549274 0.2739080 0.3741839), wk = 0.0026525 k( 114) = ( -0.2480374 0.2665051 0.3640708), wk = 0.0026525 k( 115) = ( -0.2411475 0.2591022 0.3539577), wk = 0.0026525 k( 116) = ( -0.2342576 0.2516993 0.3438446), wk = 0.0026525 k( 117) = ( -0.2273677 0.2442963 0.3337316), wk = 0.0026525 k( 118) = ( -0.2204777 0.2368934 0.3236185), wk = 0.0026525 k( 119) = ( -0.2135878 0.2294905 0.3135054), wk = 0.0026525 k( 120) = ( -0.2066979 0.2220876 0.3033923), wk = 0.0026525 k( 121) = ( -0.1998079 0.2146847 0.2932793), wk = 0.0026525 k( 122) = ( -0.1929180 0.2072817 0.2831662), wk = 0.0026525 k( 123) = ( -0.1860281 0.1998788 0.2730531), wk = 0.0026525 k( 124) = ( -0.1791381 0.1924759 0.2629400), wk = 0.0026525 k( 125) = ( -0.1722482 0.1850730 0.2528269), wk = 0.0026525 k( 126) = ( -0.1653583 0.1776701 0.2427139), wk = 0.0026525 k( 127) = ( -0.1584684 0.1702672 0.2326008), wk = 0.0026525 k( 128) = ( -0.1515784 0.1628642 0.2224877), wk = 0.0026525 k( 129) = ( -0.1446885 0.1554613 0.2123746), wk = 0.0026525 k( 130) = ( -0.1377986 0.1480584 0.2022616), wk = 0.0026525 k( 131) = ( -0.1309086 0.1406555 0.1921485), wk = 0.0026525 k( 132) = ( -0.1240187 0.1332525 0.1820354), wk = 0.0026525 k( 133) = ( -0.1171288 0.1258496 0.1719223), wk = 0.0026525 k( 134) = ( -0.1102389 0.1184467 0.1618092), wk = 0.0026525 k( 135) = ( -0.1033489 0.1110438 0.1516962), wk = 0.0026525 k( 136) = ( -0.0964590 0.1036409 0.1415831), wk = 0.0026525 k( 137) = ( -0.0895691 0.0962380 0.1314700), wk = 0.0026525 k( 138) = ( -0.0826792 0.0888350 0.1213569), wk = 0.0026525 k( 139) = ( -0.0757892 0.0814321 0.1112439), wk = 0.0026525 k( 140) = ( -0.0688993 0.0740292 0.1011308), wk = 0.0026525 k( 141) = ( -0.0620094 0.0666263 0.0910177), wk = 0.0026525 k( 142) = ( -0.0551194 0.0592234 0.0809046), wk = 0.0026525 k( 143) = ( -0.0482295 0.0518204 0.0707915), wk = 0.0026525 k( 144) = ( -0.0413396 0.0444175 0.0606785), wk = 0.0026525 k( 145) = ( -0.0344496 0.0370146 0.0505654), wk = 0.0026525 k( 146) = ( -0.0275597 0.0296117 0.0404523), wk = 0.0026525 k( 147) = ( -0.0206698 0.0222088 0.0303392), wk = 0.0026525 k( 148) = ( -0.0137799 0.0148058 0.0202262), wk = 0.0026525 k( 149) = ( -0.0068899 0.0074029 0.0101131), wk = 0.0026525 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026525 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026525 k( 152) = ( 0.0104167 0.0096948 -0.0000000), wk = 0.0026525 k( 153) = ( 0.0208333 0.0193897 -0.0000000), wk = 0.0026525 k( 154) = ( 0.0312500 0.0290845 -0.0000000), wk = 0.0026525 k( 155) = ( 0.0416667 0.0387793 -0.0000000), wk = 0.0026525 k( 156) = ( 0.0520833 0.0484742 -0.0000000), wk = 0.0026525 k( 157) = ( 0.0625000 0.0581690 -0.0000000), wk = 0.0026525 k( 158) = ( 0.0729167 0.0678639 -0.0000000), wk = 0.0026525 k( 159) = ( 0.0833333 0.0775587 -0.0000000), wk = 0.0026525 k( 160) = ( 0.0937500 0.0872535 -0.0000000), wk = 0.0026525 k( 161) = ( 0.1041667 0.0969484 -0.0000000), wk = 0.0026525 k( 162) = ( 0.1145833 0.1066432 -0.0000000), wk = 0.0026525 k( 163) = ( 0.1250000 0.1163380 -0.0000000), wk = 0.0026525 k( 164) = ( 0.1354167 0.1260329 -0.0000000), wk = 0.0026525 k( 165) = ( 0.1458333 0.1357277 -0.0000000), wk = 0.0026525 k( 166) = ( 0.1562500 0.1454225 -0.0000000), wk = 0.0026525 k( 167) = ( 0.1666667 0.1551174 -0.0000000), wk = 0.0026525 k( 168) = ( 0.1770833 0.1648122 -0.0000000), wk = 0.0026525 k( 169) = ( 0.1875000 0.1745071 -0.0000000), wk = 0.0026525 k( 170) = ( 0.1979167 0.1842019 -0.0000000), wk = 0.0026525 k( 171) = ( 0.2083333 0.1938967 -0.0000000), wk = 0.0026525 k( 172) = ( 0.2187500 0.2035916 -0.0000000), wk = 0.0026525 k( 173) = ( 0.2291667 0.2132864 -0.0000000), wk = 0.0026525 k( 174) = ( 0.2395833 0.2229812 -0.0000000), wk = 0.0026525 k( 175) = ( 0.2500000 0.2326761 -0.0000000), wk = 0.0026525 k( 176) = ( 0.2604167 0.2423709 -0.0000000), wk = 0.0026525 k( 177) = ( 0.2708333 0.2520657 -0.0000000), wk = 0.0026525 k( 178) = ( 0.2812500 0.2617606 -0.0000000), wk = 0.0026525 k( 179) = ( 0.2916667 0.2714554 -0.0000000), wk = 0.0026525 k( 180) = ( 0.3020833 0.2811503 -0.0000000), wk = 0.0026525 k( 181) = ( 0.3125000 0.2908451 -0.0000000), wk = 0.0026525 k( 182) = ( 0.3229167 0.3005399 -0.0000000), wk = 0.0026525 k( 183) = ( 0.3333333 0.3102348 -0.0000000), wk = 0.0026525 k( 184) = ( 0.3437500 0.3199296 -0.0000000), wk = 0.0026525 k( 185) = ( 0.3541667 0.3296244 -0.0000000), wk = 0.0026525 k( 186) = ( 0.3645833 0.3393193 -0.0000000), wk = 0.0026525 k( 187) = ( 0.3750000 0.3490141 -0.0000000), wk = 0.0026525 k( 188) = ( 0.3854167 0.3587089 -0.0000000), wk = 0.0026525 k( 189) = ( 0.3958333 0.3684038 -0.0000000), wk = 0.0026525 k( 190) = ( 0.4062500 0.3780986 -0.0000000), wk = 0.0026525 k( 191) = ( 0.4166667 0.3877935 -0.0000000), wk = 0.0026525 k( 192) = ( 0.4270833 0.3974883 -0.0000000), wk = 0.0026525 k( 193) = ( 0.4375000 0.4071831 -0.0000000), wk = 0.0026525 k( 194) = ( 0.4479167 0.4168780 -0.0000000), wk = 0.0026525 k( 195) = ( 0.4583333 0.4265728 -0.0000000), wk = 0.0026525 k( 196) = ( 0.4687500 0.4362676 -0.0000000), wk = 0.0026525 k( 197) = ( 0.4791667 0.4459625 -0.0000000), wk = 0.0026525 k( 198) = ( 0.4895833 0.4556573 -0.0000000), wk = 0.0026525 k( 199) = ( 0.5000000 0.4653521 -0.0000000), wk = 0.0026525 k( 200) = ( 0.5000000 0.4653521 -0.0000000), wk = 0.0026525 k( 201) = ( 0.4932512 0.4726034 0.0099059), wk = 0.0026525 k( 202) = ( 0.4865025 0.4798546 0.0198117), wk = 0.0026525 k( 203) = ( 0.4797538 0.4871058 0.0297175), wk = 0.0026525 k( 204) = ( 0.4730050 0.4943571 0.0396234), wk = 0.0026525 k( 205) = ( 0.4662563 0.5016083 0.0495293), wk = 0.0026525 k( 206) = ( 0.4595075 0.5088595 0.0594351), wk = 0.0026525 k( 207) = ( 0.4527588 0.5161107 0.0693410), wk = 0.0026525 k( 208) = ( 0.4460100 0.5233620 0.0792468), wk = 0.0026525 k( 209) = ( 0.4392613 0.5306132 0.0891526), wk = 0.0026525 k( 210) = ( 0.4325125 0.5378644 0.0990585), wk = 0.0026525 k( 211) = ( 0.4257638 0.5451156 0.1089644), wk = 0.0026525 k( 212) = ( 0.4190150 0.5523669 0.1188702), wk = 0.0026525 k( 213) = ( 0.4122663 0.5596181 0.1287760), wk = 0.0026525 k( 214) = ( 0.4055175 0.5668693 0.1386819), wk = 0.0026525 k( 215) = ( 0.3987688 0.5741205 0.1485878), wk = 0.0026525 k( 216) = ( 0.3920201 0.5813718 0.1584936), wk = 0.0026525 k( 217) = ( 0.3852713 0.5886230 0.1683994), wk = 0.0026525 k( 218) = ( 0.3785226 0.5958742 0.1783053), wk = 0.0026525 k( 219) = ( 0.3717738 0.6031254 0.1882112), wk = 0.0026525 k( 220) = ( 0.3650251 0.6103767 0.1981170), wk = 0.0026525 k( 221) = ( 0.3582763 0.6176279 0.2080229), wk = 0.0026525 k( 222) = ( 0.3582763 0.6176279 0.2080229), wk = 0.0026525 k( 223) = ( 0.3459219 0.6136162 0.2135032), wk = 0.0026525 k( 224) = ( 0.3335676 0.6096046 0.2189834), wk = 0.0026525 k( 225) = ( 0.3212132 0.6055929 0.2244637), wk = 0.0026525 k( 226) = ( 0.3088589 0.6015813 0.2299440), wk = 0.0026525 k( 227) = ( 0.2965045 0.5975696 0.2354243), wk = 0.0026525 k( 228) = ( 0.2841502 0.5935580 0.2409046), wk = 0.0026525 k( 229) = ( 0.2717958 0.5895463 0.2463849), wk = 0.0026525 k( 230) = ( 0.2594415 0.5855346 0.2518652), wk = 0.0026525 k( 231) = ( 0.2470871 0.5815230 0.2573455), wk = 0.0026525 k( 232) = ( 0.2347327 0.5775113 0.2628258), wk = 0.0026525 k( 233) = ( 0.2223784 0.5734997 0.2683061), wk = 0.0026525 k( 234) = ( 0.2100240 0.5694880 0.2737864), wk = 0.0026525 k( 235) = ( 0.1976697 0.5654764 0.2792667), wk = 0.0026525 k( 236) = ( 0.1853153 0.5614647 0.2847470), wk = 0.0026525 k( 237) = ( 0.1729610 0.5574530 0.2902273), wk = 0.0026525 k( 238) = ( 0.1606066 0.5534414 0.2957076), wk = 0.0026525 k( 239) = ( 0.1482523 0.5494297 0.3011879), wk = 0.0026525 k( 240) = ( 0.1358979 0.5454181 0.3066682), wk = 0.0026525 k( 241) = ( 0.1235436 0.5414064 0.3121485), wk = 0.0026525 k( 242) = ( 0.1111892 0.5373948 0.3176288), wk = 0.0026525 k( 243) = ( 0.0988348 0.5333831 0.3231091), wk = 0.0026525 k( 244) = ( 0.0864805 0.5293715 0.3285894), wk = 0.0026525 k( 245) = ( 0.0741261 0.5253598 0.3340697), wk = 0.0026525 k( 246) = ( 0.0617718 0.5213481 0.3395500), wk = 0.0026525 k( 247) = ( 0.0494174 0.5173365 0.3450303), wk = 0.0026525 k( 248) = ( 0.0370631 0.5133248 0.3505106), wk = 0.0026525 k( 249) = ( 0.0247087 0.5093132 0.3559909), wk = 0.0026525 k( 250) = ( 0.0123544 0.5053015 0.3614711), wk = 0.0026525 k( 251) = ( 0.0000000 0.5012899 0.3669514), wk = 0.0026525 k( 252) = ( 0.0000000 0.5012899 0.3669514), wk = 0.0026525 k( 253) = ( 0.0069444 0.4938284 0.3771445), wk = 0.0026525 k( 254) = ( 0.0138889 0.4863669 0.3873376), wk = 0.0026525 k( 255) = ( 0.0208333 0.4789054 0.3975307), wk = 0.0026525 k( 256) = ( 0.0277778 0.4714439 0.4077238), wk = 0.0026525 k( 257) = ( 0.0347222 0.4639824 0.4179169), wk = 0.0026525 k( 258) = ( 0.0416667 0.4565209 0.4281100), wk = 0.0026525 k( 259) = ( 0.0486111 0.4490594 0.4383031), wk = 0.0026525 k( 260) = ( 0.0555556 0.4415979 0.4484962), wk = 0.0026525 k( 261) = ( 0.0625000 0.4341364 0.4586893), wk = 0.0026525 k( 262) = ( 0.0694444 0.4266749 0.4688824), wk = 0.0026525 k( 263) = ( 0.0763889 0.4192134 0.4790755), wk = 0.0026525 k( 264) = ( 0.0833333 0.4117519 0.4892686), wk = 0.0026525 k( 265) = ( 0.0902778 0.4042904 0.4994617), wk = 0.0026525 k( 266) = ( 0.0972222 0.3968289 0.5096548), wk = 0.0026525 k( 267) = ( 0.1041667 0.3893674 0.5198479), wk = 0.0026525 k( 268) = ( 0.1111111 0.3819060 0.5300410), wk = 0.0026525 k( 269) = ( 0.1180556 0.3744445 0.5402341), wk = 0.0026525 k( 270) = ( 0.1250000 0.3669830 0.5504272), wk = 0.0026525 k( 271) = ( 0.1319444 0.3595215 0.5606203), wk = 0.0026525 k( 272) = ( 0.1388889 0.3520600 0.5708134), wk = 0.0026525 k( 273) = ( 0.1458333 0.3445985 0.5810065), wk = 0.0026525 k( 274) = ( 0.1527778 0.3371370 0.5911996), wk = 0.0026525 k( 275) = ( 0.1597222 0.3296755 0.6013926), wk = 0.0026525 k( 276) = ( 0.1666667 0.3222140 0.6115857), wk = 0.0026525 k( 277) = ( 0.1736111 0.3147525 0.6217788), wk = 0.0026525 k( 278) = ( 0.1805556 0.3072910 0.6319719), wk = 0.0026525 k( 279) = ( 0.1875000 0.2998295 0.6421650), wk = 0.0026525 k( 280) = ( 0.1944444 0.2923680 0.6523581), wk = 0.0026525 k( 281) = ( 0.2013889 0.2849065 0.6625512), wk = 0.0026525 k( 282) = ( 0.2083333 0.2774450 0.6727443), wk = 0.0026525 k( 283) = ( 0.2152778 0.2699835 0.6829374), wk = 0.0026525 k( 284) = ( 0.2222222 0.2625221 0.6931305), wk = 0.0026525 k( 285) = ( 0.2291667 0.2550606 0.7033236), wk = 0.0026525 k( 286) = ( 0.2361111 0.2475991 0.7135167), wk = 0.0026525 k( 287) = ( 0.2430556 0.2401376 0.7237098), wk = 0.0026525 k( 288) = ( 0.2500000 0.2326761 0.7339029), wk = 0.0026525 k( 289) = ( 0.2500000 0.2326761 0.7339029), wk = 0.0026525 k( 290) = ( 0.2575758 0.2397269 0.7242709), wk = 0.0026525 k( 291) = ( 0.2651515 0.2467777 0.7146388), wk = 0.0026525 k( 292) = ( 0.2727273 0.2538284 0.7050068), wk = 0.0026525 k( 293) = ( 0.2803030 0.2608792 0.6953748), wk = 0.0026525 k( 294) = ( 0.2878788 0.2679300 0.6857427), wk = 0.0026525 k( 295) = ( 0.2954545 0.2749808 0.6761107), wk = 0.0026525 k( 296) = ( 0.3030303 0.2820316 0.6664786), wk = 0.0026525 k( 297) = ( 0.3106061 0.2890824 0.6568466), wk = 0.0026525 k( 298) = ( 0.3181818 0.2961332 0.6472146), wk = 0.0026525 k( 299) = ( 0.3257576 0.3031840 0.6375825), wk = 0.0026525 k( 300) = ( 0.3333333 0.3102348 0.6279505), wk = 0.0026525 k( 301) = ( 0.3409091 0.3172856 0.6183185), wk = 0.0026525 k( 302) = ( 0.3484849 0.3243363 0.6086864), wk = 0.0026525 k( 303) = ( 0.3560606 0.3313871 0.5990544), wk = 0.0026525 k( 304) = ( 0.3636364 0.3384379 0.5894224), wk = 0.0026525 k( 305) = ( 0.3712121 0.3454887 0.5797903), wk = 0.0026525 k( 306) = ( 0.3787879 0.3525395 0.5701583), wk = 0.0026525 k( 307) = ( 0.3863636 0.3595903 0.5605262), wk = 0.0026525 k( 308) = ( 0.3939394 0.3666411 0.5508942), wk = 0.0026525 k( 309) = ( 0.4015151 0.3736919 0.5412622), wk = 0.0026525 k( 310) = ( 0.4090909 0.3807427 0.5316301), wk = 0.0026525 k( 311) = ( 0.4166667 0.3877935 0.5219981), wk = 0.0026525 k( 312) = ( 0.4242424 0.3948442 0.5123661), wk = 0.0026525 k( 313) = ( 0.4318182 0.4018950 0.5027340), wk = 0.0026525 k( 314) = ( 0.4393939 0.4089458 0.4931020), wk = 0.0026525 k( 315) = ( 0.4469697 0.4159966 0.4834700), wk = 0.0026525 k( 316) = ( 0.4545455 0.4230474 0.4738379), wk = 0.0026525 k( 317) = ( 0.4621212 0.4300982 0.4642059), wk = 0.0026525 k( 318) = ( 0.4696970 0.4371490 0.4545738), wk = 0.0026525 k( 319) = ( 0.4772727 0.4441998 0.4449418), wk = 0.0026525 k( 320) = ( 0.4848485 0.4512506 0.4353098), wk = 0.0026525 k( 321) = ( 0.4924242 0.4583014 0.4256777), wk = 0.0026525 k( 322) = ( 0.5000000 0.4653521 0.4160457), wk = 0.0026525 k( 323) = ( 0.5000000 0.4653521 0.4160457), wk = 0.0026525 k( 324) = ( 0.5000000 0.4653521 0.4016993), wk = 0.0026525 k( 325) = ( 0.5000000 0.4653521 0.3873529), wk = 0.0026525 k( 326) = ( 0.5000000 0.4653521 0.3730065), wk = 0.0026525 k( 327) = ( 0.5000000 0.4653521 0.3586601), wk = 0.0026525 k( 328) = ( 0.5000000 0.4653521 0.3443137), wk = 0.0026525 k( 329) = ( 0.5000000 0.4653521 0.3299673), wk = 0.0026525 k( 330) = ( 0.5000000 0.4653521 0.3156209), wk = 0.0026525 k( 331) = ( 0.5000000 0.4653521 0.3012745), wk = 0.0026525 k( 332) = ( 0.5000000 0.4653521 0.2869281), wk = 0.0026525 k( 333) = ( 0.5000000 0.4653521 0.2725817), wk = 0.0026525 k( 334) = ( 0.5000000 0.4653521 0.2582353), wk = 0.0026525 k( 335) = ( 0.5000000 0.4653521 0.2438889), wk = 0.0026525 k( 336) = ( 0.5000000 0.4653521 0.2295425), wk = 0.0026525 k( 337) = ( 0.5000000 0.4653521 0.2151960), wk = 0.0026525 k( 338) = ( 0.5000000 0.4653521 0.2008497), wk = 0.0026525 k( 339) = ( 0.5000000 0.4653521 0.1865032), wk = 0.0026525 k( 340) = ( 0.5000000 0.4653521 0.1721568), wk = 0.0026525 k( 341) = ( 0.5000000 0.4653521 0.1578104), wk = 0.0026525 k( 342) = ( 0.5000000 0.4653521 0.1434640), wk = 0.0026525 k( 343) = ( 0.5000000 0.4653521 0.1291176), wk = 0.0026525 k( 344) = ( 0.5000000 0.4653521 0.1147712), wk = 0.0026525 k( 345) = ( 0.5000000 0.4653521 0.1004248), wk = 0.0026525 k( 346) = ( 0.5000000 0.4653521 0.0860784), wk = 0.0026525 k( 347) = ( 0.5000000 0.4653521 0.0717320), wk = 0.0026525 k( 348) = ( 0.5000000 0.4653521 0.0573856), wk = 0.0026525 k( 349) = ( 0.5000000 0.4653521 0.0430392), wk = 0.0026525 k( 350) = ( 0.5000000 0.4653521 0.0286928), wk = 0.0026525 k( 351) = ( 0.5000000 0.4653521 0.0143464), wk = 0.0026525 k( 352) = ( 0.5000000 0.4653521 -0.0000000), wk = 0.0026525 k( 353) = ( 0.0000000 0.0000000 0.7339029), wk = 0.0026525 k( 354) = ( 0.0104167 0.0096948 0.7339029), wk = 0.0026525 k( 355) = ( 0.0208333 0.0193897 0.7339029), wk = 0.0026525 k( 356) = ( 0.0312500 0.0290845 0.7339029), wk = 0.0026525 k( 357) = ( 0.0416667 0.0387793 0.7339029), wk = 0.0026525 k( 358) = ( 0.0520833 0.0484742 0.7339029), wk = 0.0026525 k( 359) = ( 0.0625000 0.0581690 0.7339029), wk = 0.0026525 k( 360) = ( 0.0729167 0.0678639 0.7339029), wk = 0.0026525 k( 361) = ( 0.0833333 0.0775587 0.7339029), wk = 0.0026525 k( 362) = ( 0.0937500 0.0872535 0.7339029), wk = 0.0026525 k( 363) = ( 0.1041667 0.0969484 0.7339029), wk = 0.0026525 k( 364) = ( 0.1145833 0.1066432 0.7339029), wk = 0.0026525 k( 365) = ( 0.1250000 0.1163380 0.7339029), wk = 0.0026525 k( 366) = ( 0.1354167 0.1260329 0.7339029), wk = 0.0026525 k( 367) = ( 0.1458333 0.1357277 0.7339029), wk = 0.0026525 k( 368) = ( 0.1562500 0.1454225 0.7339029), wk = 0.0026525 k( 369) = ( 0.1666667 0.1551174 0.7339029), wk = 0.0026525 k( 370) = ( 0.1770833 0.1648122 0.7339029), wk = 0.0026525 k( 371) = ( 0.1875000 0.1745071 0.7339029), wk = 0.0026525 k( 372) = ( 0.1979167 0.1842019 0.7339029), wk = 0.0026525 k( 373) = ( 0.2083333 0.1938967 0.7339029), wk = 0.0026525 k( 374) = ( 0.2187500 0.2035916 0.7339029), wk = 0.0026525 k( 375) = ( 0.2291667 0.2132864 0.7339029), wk = 0.0026525 k( 376) = ( 0.2395833 0.2229812 0.7339029), wk = 0.0026525 k( 377) = ( 0.2500000 0.2326761 0.7339029), wk = 0.0026525 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026525 k( 2) = ( 0.0000000 0.0000000 0.0098039), wk = 0.0026525 k( 3) = ( 0.0000000 0.0000000 0.0196078), wk = 0.0026525 k( 4) = ( 0.0000000 0.0000000 0.0294118), wk = 0.0026525 k( 5) = ( 0.0000000 0.0000000 0.0392157), wk = 0.0026525 k( 6) = ( 0.0000000 0.0000000 0.0490196), wk = 0.0026525 k( 7) = ( 0.0000000 0.0000000 0.0588235), wk = 0.0026525 k( 8) = ( 0.0000000 0.0000000 0.0686275), wk = 0.0026525 k( 9) = ( 0.0000000 0.0000000 0.0784314), wk = 0.0026525 k( 10) = ( 0.0000000 0.0000000 0.0882353), wk = 0.0026525 k( 11) = ( 0.0000000 0.0000000 0.0980392), wk = 0.0026525 k( 12) = ( 0.0000000 0.0000000 0.1078431), wk = 0.0026525 k( 13) = ( 0.0000000 0.0000000 0.1176471), wk = 0.0026525 k( 14) = ( 0.0000000 0.0000000 0.1274510), wk = 0.0026525 k( 15) = ( 0.0000000 0.0000000 0.1372549), wk = 0.0026525 k( 16) = ( 0.0000000 0.0000000 0.1470588), wk = 0.0026525 k( 17) = ( 0.0000000 0.0000000 0.1568627), wk = 0.0026525 k( 18) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0026525 k( 19) = ( 0.0000000 0.0000000 0.1764706), wk = 0.0026525 k( 20) = ( 0.0000000 0.0000000 0.1862745), wk = 0.0026525 k( 21) = ( 0.0000000 0.0000000 0.1960784), wk = 0.0026525 k( 22) = ( 0.0000000 0.0000000 0.2058823), wk = 0.0026525 k( 23) = ( 0.0000000 0.0000000 0.2156863), wk = 0.0026525 k( 24) = ( 0.0000000 0.0000000 0.2254902), wk = 0.0026525 k( 25) = ( 0.0000000 0.0000000 0.2352941), wk = 0.0026525 k( 26) = ( 0.0000000 0.0000000 0.2450980), wk = 0.0026525 k( 27) = ( 0.0000000 0.0000000 0.2549020), wk = 0.0026525 k( 28) = ( 0.0000000 0.0000000 0.2647059), wk = 0.0026525 k( 29) = ( 0.0000000 0.0000000 0.2745098), wk = 0.0026525 k( 30) = ( 0.0000000 0.0000000 0.2843137), wk = 0.0026525 k( 31) = ( 0.0000000 0.0000000 0.2941176), wk = 0.0026525 k( 32) = ( 0.0000000 0.0000000 0.3039216), wk = 0.0026525 k( 33) = ( 0.0000000 0.0000000 0.3137255), wk = 0.0026525 k( 34) = ( 0.0000000 0.0000000 0.3235294), wk = 0.0026525 k( 35) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0026525 k( 36) = ( 0.0000000 0.0000000 0.3431373), wk = 0.0026525 k( 37) = ( 0.0000000 0.0000000 0.3529412), wk = 0.0026525 k( 38) = ( 0.0000000 0.0000000 0.3627451), wk = 0.0026525 k( 39) = ( 0.0000000 0.0000000 0.3725490), wk = 0.0026525 k( 40) = ( 0.0000000 0.0000000 0.3823529), wk = 0.0026525 k( 41) = ( 0.0000000 0.0000000 0.3921569), wk = 0.0026525 k( 42) = ( 0.0000000 0.0000000 0.4019608), wk = 0.0026525 k( 43) = ( 0.0000000 0.0000000 0.4117647), wk = 0.0026525 k( 44) = ( 0.0000000 0.0000000 0.4215686), wk = 0.0026525 k( 45) = ( 0.0000000 0.0000000 0.4313726), wk = 0.0026525 k( 46) = ( 0.0000000 0.0000000 0.4411765), wk = 0.0026525 k( 47) = ( 0.0000000 0.0000000 0.4509804), wk = 0.0026525 k( 48) = ( 0.0000000 0.0000000 0.4607843), wk = 0.0026525 k( 49) = ( 0.0000000 0.0000000 0.4705882), wk = 0.0026525 k( 50) = ( 0.0000000 0.0000000 0.4803922), wk = 0.0026525 k( 51) = ( 0.0000000 0.0000000 0.4901961), wk = 0.0026525 k( 52) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026525 k( 53) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026525 k( 54) = ( -0.0098433 0.0098433 0.5000000), wk = 0.0026525 k( 55) = ( -0.0196866 0.0196866 0.5000000), wk = 0.0026525 k( 56) = ( -0.0295299 0.0295299 0.5000000), wk = 0.0026525 k( 57) = ( -0.0393732 0.0393732 0.5000000), wk = 0.0026525 k( 58) = ( -0.0492165 0.0492165 0.5000000), wk = 0.0026525 k( 59) = ( -0.0590598 0.0590598 0.5000000), wk = 0.0026525 k( 60) = ( -0.0689031 0.0689031 0.5000000), wk = 0.0026525 k( 61) = ( -0.0787464 0.0787464 0.5000000), wk = 0.0026525 k( 62) = ( -0.0885897 0.0885897 0.5000000), wk = 0.0026525 k( 63) = ( -0.0984330 0.0984330 0.5000000), wk = 0.0026525 k( 64) = ( -0.1082763 0.1082763 0.5000000), wk = 0.0026525 k( 65) = ( -0.1181196 0.1181196 0.5000000), wk = 0.0026525 k( 66) = ( -0.1279629 0.1279629 0.5000000), wk = 0.0026525 k( 67) = ( -0.1378062 0.1378062 0.5000000), wk = 0.0026525 k( 68) = ( -0.1476495 0.1476495 0.5000000), wk = 0.0026525 k( 69) = ( -0.1574928 0.1574928 0.5000000), wk = 0.0026525 k( 70) = ( -0.1673361 0.1673361 0.5000000), wk = 0.0026525 k( 71) = ( -0.1771794 0.1771794 0.5000000), wk = 0.0026525 k( 72) = ( -0.1870227 0.1870227 0.5000000), wk = 0.0026525 k( 73) = ( -0.1968660 0.1968660 0.5000000), wk = 0.0026525 k( 74) = ( -0.2067093 0.2067093 0.5000000), wk = 0.0026525 k( 75) = ( -0.2165526 0.2165526 0.5000000), wk = 0.0026525 k( 76) = ( -0.2165526 0.2165526 0.5000000), wk = 0.0026525 k( 77) = ( -0.2233014 0.2233014 0.4932512), wk = 0.0026525 k( 78) = ( -0.2300501 0.2300501 0.4865025), wk = 0.0026525 k( 79) = ( -0.2367989 0.2367989 0.4797538), wk = 0.0026525 k( 80) = ( -0.2435476 0.2435476 0.4730050), wk = 0.0026525 k( 81) = ( -0.2502964 0.2502964 0.4662563), wk = 0.0026525 k( 82) = ( -0.2570451 0.2570451 0.4595075), wk = 0.0026525 k( 83) = ( -0.2637938 0.2637938 0.4527588), wk = 0.0026525 k( 84) = ( -0.2705426 0.2705426 0.4460100), wk = 0.0026525 k( 85) = ( -0.2772913 0.2772913 0.4392613), wk = 0.0026525 k( 86) = ( -0.2840401 0.2840401 0.4325125), wk = 0.0026525 k( 87) = ( -0.2907888 0.2907888 0.4257638), wk = 0.0026525 k( 88) = ( -0.2975376 0.2975376 0.4190150), wk = 0.0026525 k( 89) = ( -0.3042863 0.3042863 0.4122663), wk = 0.0026525 k( 90) = ( -0.3110351 0.3110351 0.4055175), wk = 0.0026525 k( 91) = ( -0.3177838 0.3177838 0.3987688), wk = 0.0026525 k( 92) = ( -0.3245326 0.3245326 0.3920200), wk = 0.0026525 k( 93) = ( -0.3312813 0.3312813 0.3852713), wk = 0.0026525 k( 94) = ( -0.3380301 0.3380301 0.3785226), wk = 0.0026525 k( 95) = ( -0.3447788 0.3447788 0.3717738), wk = 0.0026525 k( 96) = ( -0.3515276 0.3515276 0.3650251), wk = 0.0026525 k( 97) = ( -0.3582763 0.3582763 0.3582763), wk = 0.0026525 k( 98) = ( -0.3582763 0.3582763 0.3582763), wk = 0.0026525 k( 99) = ( -0.3513864 0.3513864 0.3513864), wk = 0.0026525 k( 100) = ( -0.3444965 0.3444965 0.3444965), wk = 0.0026525 k( 101) = ( -0.3376065 0.3376065 0.3376065), wk = 0.0026525 k( 102) = ( -0.3307166 0.3307166 0.3307166), wk = 0.0026525 k( 103) = ( -0.3238267 0.3238267 0.3238267), wk = 0.0026525 k( 104) = ( -0.3169367 0.3169367 0.3169367), wk = 0.0026525 k( 105) = ( -0.3100468 0.3100468 0.3100468), wk = 0.0026525 k( 106) = ( -0.3031569 0.3031569 0.3031569), wk = 0.0026525 k( 107) = ( -0.2962669 0.2962669 0.2962669), wk = 0.0026525 k( 108) = ( -0.2893770 0.2893770 0.2893770), wk = 0.0026525 k( 109) = ( -0.2824871 0.2824871 0.2824871), wk = 0.0026525 k( 110) = ( -0.2755972 0.2755972 0.2755972), wk = 0.0026525 k( 111) = ( -0.2687072 0.2687072 0.2687072), wk = 0.0026525 k( 112) = ( -0.2618173 0.2618173 0.2618173), wk = 0.0026525 k( 113) = ( -0.2549274 0.2549274 0.2549274), wk = 0.0026525 k( 114) = ( -0.2480374 0.2480374 0.2480375), wk = 0.0026525 k( 115) = ( -0.2411475 0.2411475 0.2411475), wk = 0.0026525 k( 116) = ( -0.2342576 0.2342576 0.2342576), wk = 0.0026525 k( 117) = ( -0.2273677 0.2273677 0.2273677), wk = 0.0026525 k( 118) = ( -0.2204777 0.2204777 0.2204777), wk = 0.0026525 k( 119) = ( -0.2135878 0.2135878 0.2135878), wk = 0.0026525 k( 120) = ( -0.2066979 0.2066979 0.2066979), wk = 0.0026525 k( 121) = ( -0.1998079 0.1998079 0.1998079), wk = 0.0026525 k( 122) = ( -0.1929180 0.1929180 0.1929180), wk = 0.0026525 k( 123) = ( -0.1860281 0.1860281 0.1860281), wk = 0.0026525 k( 124) = ( -0.1791381 0.1791381 0.1791381), wk = 0.0026525 k( 125) = ( -0.1722482 0.1722482 0.1722482), wk = 0.0026525 k( 126) = ( -0.1653583 0.1653583 0.1653583), wk = 0.0026525 k( 127) = ( -0.1584684 0.1584684 0.1584684), wk = 0.0026525 k( 128) = ( -0.1515784 0.1515784 0.1515784), wk = 0.0026525 k( 129) = ( -0.1446885 0.1446885 0.1446885), wk = 0.0026525 k( 130) = ( -0.1377986 0.1377986 0.1377986), wk = 0.0026525 k( 131) = ( -0.1309086 0.1309086 0.1309086), wk = 0.0026525 k( 132) = ( -0.1240187 0.1240187 0.1240187), wk = 0.0026525 k( 133) = ( -0.1171288 0.1171288 0.1171288), wk = 0.0026525 k( 134) = ( -0.1102389 0.1102389 0.1102389), wk = 0.0026525 k( 135) = ( -0.1033489 0.1033489 0.1033489), wk = 0.0026525 k( 136) = ( -0.0964590 0.0964590 0.0964590), wk = 0.0026525 k( 137) = ( -0.0895691 0.0895691 0.0895691), wk = 0.0026525 k( 138) = ( -0.0826792 0.0826791 0.0826792), wk = 0.0026525 k( 139) = ( -0.0757892 0.0757892 0.0757892), wk = 0.0026525 k( 140) = ( -0.0688993 0.0688993 0.0688993), wk = 0.0026525 k( 141) = ( -0.0620094 0.0620094 0.0620094), wk = 0.0026525 k( 142) = ( -0.0551194 0.0551194 0.0551194), wk = 0.0026525 k( 143) = ( -0.0482295 0.0482295 0.0482295), wk = 0.0026525 k( 144) = ( -0.0413396 0.0413396 0.0413396), wk = 0.0026525 k( 145) = ( -0.0344496 0.0344496 0.0344496), wk = 0.0026525 k( 146) = ( -0.0275597 0.0275597 0.0275597), wk = 0.0026525 k( 147) = ( -0.0206698 0.0206698 0.0206698), wk = 0.0026525 k( 148) = ( -0.0137799 0.0137799 0.0137799), wk = 0.0026525 k( 149) = ( -0.0068899 0.0068899 0.0068899), wk = 0.0026525 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026525 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026525 k( 152) = ( 0.0104167 0.0104167 -0.0104167), wk = 0.0026525 k( 153) = ( 0.0208333 0.0208333 -0.0208333), wk = 0.0026525 k( 154) = ( 0.0312500 0.0312500 -0.0312500), wk = 0.0026525 k( 155) = ( 0.0416667 0.0416667 -0.0416667), wk = 0.0026525 k( 156) = ( 0.0520833 0.0520833 -0.0520833), wk = 0.0026525 k( 157) = ( 0.0625000 0.0625000 -0.0625000), wk = 0.0026525 k( 158) = ( 0.0729167 0.0729167 -0.0729167), wk = 0.0026525 k( 159) = ( 0.0833333 0.0833333 -0.0833333), wk = 0.0026525 k( 160) = ( 0.0937500 0.0937500 -0.0937500), wk = 0.0026525 k( 161) = ( 0.1041667 0.1041667 -0.1041667), wk = 0.0026525 k( 162) = ( 0.1145833 0.1145833 -0.1145833), wk = 0.0026525 k( 163) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0026525 k( 164) = ( 0.1354167 0.1354167 -0.1354167), wk = 0.0026525 k( 165) = ( 0.1458333 0.1458333 -0.1458333), wk = 0.0026525 k( 166) = ( 0.1562500 0.1562500 -0.1562500), wk = 0.0026525 k( 167) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0026525 k( 168) = ( 0.1770833 0.1770833 -0.1770833), wk = 0.0026525 k( 169) = ( 0.1875000 0.1875000 -0.1875000), wk = 0.0026525 k( 170) = ( 0.1979167 0.1979167 -0.1979167), wk = 0.0026525 k( 171) = ( 0.2083333 0.2083333 -0.2083333), wk = 0.0026525 k( 172) = ( 0.2187500 0.2187500 -0.2187500), wk = 0.0026525 k( 173) = ( 0.2291667 0.2291667 -0.2291667), wk = 0.0026525 k( 174) = ( 0.2395833 0.2395833 -0.2395833), wk = 0.0026525 k( 175) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0026525 k( 176) = ( 0.2604167 0.2604167 -0.2604167), wk = 0.0026525 k( 177) = ( 0.2708333 0.2708333 -0.2708333), wk = 0.0026525 k( 178) = ( 0.2812500 0.2812500 -0.2812500), wk = 0.0026525 k( 179) = ( 0.2916667 0.2916667 -0.2916667), wk = 0.0026525 k( 180) = ( 0.3020833 0.3020833 -0.3020833), wk = 0.0026525 k( 181) = ( 0.3125000 0.3125000 -0.3125000), wk = 0.0026525 k( 182) = ( 0.3229167 0.3229167 -0.3229167), wk = 0.0026525 k( 183) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0026525 k( 184) = ( 0.3437500 0.3437500 -0.3437500), wk = 0.0026525 k( 185) = ( 0.3541667 0.3541667 -0.3541667), wk = 0.0026525 k( 186) = ( 0.3645833 0.3645833 -0.3645833), wk = 0.0026525 k( 187) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0026525 k( 188) = ( 0.3854167 0.3854167 -0.3854167), wk = 0.0026525 k( 189) = ( 0.3958333 0.3958333 -0.3958333), wk = 0.0026525 k( 190) = ( 0.4062500 0.4062500 -0.4062500), wk = 0.0026525 k( 191) = ( 0.4166667 0.4166667 -0.4166667), wk = 0.0026525 k( 192) = ( 0.4270833 0.4270833 -0.4270833), wk = 0.0026525 k( 193) = ( 0.4375000 0.4375000 -0.4375000), wk = 0.0026525 k( 194) = ( 0.4479167 0.4479167 -0.4479167), wk = 0.0026525 k( 195) = ( 0.4583333 0.4583333 -0.4583333), wk = 0.0026525 k( 196) = ( 0.4687500 0.4687500 -0.4687500), wk = 0.0026525 k( 197) = ( 0.4791667 0.4791667 -0.4791667), wk = 0.0026525 k( 198) = ( 0.4895833 0.4895833 -0.4895833), wk = 0.0026525 k( 199) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0026525 k( 200) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0026525 k( 201) = ( 0.4932512 0.5067487 -0.4932512), wk = 0.0026525 k( 202) = ( 0.4865025 0.5134975 -0.4865025), wk = 0.0026525 k( 203) = ( 0.4797538 0.5202462 -0.4797538), wk = 0.0026525 k( 204) = ( 0.4730050 0.5269950 -0.4730050), wk = 0.0026525 k( 205) = ( 0.4662563 0.5337437 -0.4662563), wk = 0.0026525 k( 206) = ( 0.4595075 0.5404925 -0.4595075), wk = 0.0026525 k( 207) = ( 0.4527588 0.5472412 -0.4527588), wk = 0.0026525 k( 208) = ( 0.4460100 0.5539900 -0.4460100), wk = 0.0026525 k( 209) = ( 0.4392613 0.5607387 -0.4392613), wk = 0.0026525 k( 210) = ( 0.4325125 0.5674875 -0.4325125), wk = 0.0026525 k( 211) = ( 0.4257638 0.5742362 -0.4257638), wk = 0.0026525 k( 212) = ( 0.4190150 0.5809850 -0.4190150), wk = 0.0026525 k( 213) = ( 0.4122663 0.5877337 -0.4122663), wk = 0.0026525 k( 214) = ( 0.4055175 0.5944825 -0.4055175), wk = 0.0026525 k( 215) = ( 0.3987688 0.6012312 -0.3987688), wk = 0.0026525 k( 216) = ( 0.3920201 0.6079799 -0.3920200), wk = 0.0026525 k( 217) = ( 0.3852713 0.6147287 -0.3852713), wk = 0.0026525 k( 218) = ( 0.3785226 0.6214774 -0.3785226), wk = 0.0026525 k( 219) = ( 0.3717738 0.6282262 -0.3717738), wk = 0.0026525 k( 220) = ( 0.3650251 0.6349749 -0.3650251), wk = 0.0026525 k( 221) = ( 0.3582763 0.6417237 -0.3582763), wk = 0.0026525 k( 222) = ( 0.3582763 0.6417237 -0.3582763), wk = 0.0026525 k( 223) = ( 0.3459219 0.6368367 -0.3459219), wk = 0.0026525 k( 224) = ( 0.3335676 0.6319496 -0.3335676), wk = 0.0026525 k( 225) = ( 0.3212132 0.6270626 -0.3212132), wk = 0.0026525 k( 226) = ( 0.3088589 0.6221756 -0.3088589), wk = 0.0026525 k( 227) = ( 0.2965045 0.6172886 -0.2965045), wk = 0.0026525 k( 228) = ( 0.2841502 0.6124015 -0.2841502), wk = 0.0026525 k( 229) = ( 0.2717958 0.6075145 -0.2717958), wk = 0.0026525 k( 230) = ( 0.2594415 0.6026275 -0.2594415), wk = 0.0026525 k( 231) = ( 0.2470871 0.5977405 -0.2470871), wk = 0.0026525 k( 232) = ( 0.2347327 0.5928534 -0.2347327), wk = 0.0026525 k( 233) = ( 0.2223784 0.5879664 -0.2223784), wk = 0.0026525 k( 234) = ( 0.2100240 0.5830794 -0.2100240), wk = 0.0026525 k( 235) = ( 0.1976697 0.5781924 -0.1976697), wk = 0.0026525 k( 236) = ( 0.1853153 0.5733054 -0.1853153), wk = 0.0026525 k( 237) = ( 0.1729610 0.5684183 -0.1729610), wk = 0.0026525 k( 238) = ( 0.1606066 0.5635313 -0.1606066), wk = 0.0026525 k( 239) = ( 0.1482523 0.5586443 -0.1482523), wk = 0.0026525 k( 240) = ( 0.1358979 0.5537573 -0.1358979), wk = 0.0026525 k( 241) = ( 0.1235436 0.5488702 -0.1235436), wk = 0.0026525 k( 242) = ( 0.1111892 0.5439832 -0.1111892), wk = 0.0026525 k( 243) = ( 0.0988348 0.5390962 -0.0988348), wk = 0.0026525 k( 244) = ( 0.0864805 0.5342092 -0.0864805), wk = 0.0026525 k( 245) = ( 0.0741261 0.5293221 -0.0741261), wk = 0.0026525 k( 246) = ( 0.0617718 0.5244351 -0.0617718), wk = 0.0026525 k( 247) = ( 0.0494174 0.5195481 -0.0494174), wk = 0.0026525 k( 248) = ( 0.0370631 0.5146611 -0.0370631), wk = 0.0026525 k( 249) = ( 0.0247087 0.5097740 -0.0247087), wk = 0.0026525 k( 250) = ( 0.0123544 0.5048870 -0.0123544), wk = 0.0026525 k( 251) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0026525 k( 252) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0026525 k( 253) = ( 0.0069444 0.4930556 0.0069444), wk = 0.0026525 k( 254) = ( 0.0138889 0.4861111 0.0138889), wk = 0.0026525 k( 255) = ( 0.0208333 0.4791667 0.0208333), wk = 0.0026525 k( 256) = ( 0.0277778 0.4722222 0.0277778), wk = 0.0026525 k( 257) = ( 0.0347222 0.4652778 0.0347222), wk = 0.0026525 k( 258) = ( 0.0416667 0.4583333 0.0416667), wk = 0.0026525 k( 259) = ( 0.0486111 0.4513889 0.0486111), wk = 0.0026525 k( 260) = ( 0.0555556 0.4444444 0.0555556), wk = 0.0026525 k( 261) = ( 0.0625000 0.4375000 0.0625000), wk = 0.0026525 k( 262) = ( 0.0694444 0.4305556 0.0694444), wk = 0.0026525 k( 263) = ( 0.0763889 0.4236111 0.0763889), wk = 0.0026525 k( 264) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0026525 k( 265) = ( 0.0902778 0.4097222 0.0902778), wk = 0.0026525 k( 266) = ( 0.0972222 0.4027778 0.0972222), wk = 0.0026525 k( 267) = ( 0.1041667 0.3958333 0.1041667), wk = 0.0026525 k( 268) = ( 0.1111111 0.3888889 0.1111111), wk = 0.0026525 k( 269) = ( 0.1180556 0.3819444 0.1180556), wk = 0.0026525 k( 270) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0026525 k( 271) = ( 0.1319444 0.3680556 0.1319444), wk = 0.0026525 k( 272) = ( 0.1388889 0.3611111 0.1388889), wk = 0.0026525 k( 273) = ( 0.1458333 0.3541667 0.1458333), wk = 0.0026525 k( 274) = ( 0.1527778 0.3472222 0.1527778), wk = 0.0026525 k( 275) = ( 0.1597222 0.3402778 0.1597222), wk = 0.0026525 k( 276) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0026525 k( 277) = ( 0.1736111 0.3263889 0.1736111), wk = 0.0026525 k( 278) = ( 0.1805556 0.3194444 0.1805556), wk = 0.0026525 k( 279) = ( 0.1875000 0.3125000 0.1875000), wk = 0.0026525 k( 280) = ( 0.1944444 0.3055556 0.1944444), wk = 0.0026525 k( 281) = ( 0.2013889 0.2986111 0.2013889), wk = 0.0026525 k( 282) = ( 0.2083333 0.2916667 0.2083333), wk = 0.0026525 k( 283) = ( 0.2152778 0.2847222 0.2152778), wk = 0.0026525 k( 284) = ( 0.2222222 0.2777778 0.2222222), wk = 0.0026525 k( 285) = ( 0.2291667 0.2708333 0.2291667), wk = 0.0026525 k( 286) = ( 0.2361111 0.2638889 0.2361111), wk = 0.0026525 k( 287) = ( 0.2430556 0.2569444 0.2430556), wk = 0.0026525 k( 288) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026525 k( 289) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026525 k( 290) = ( 0.2575758 0.2575758 0.2358620), wk = 0.0026525 k( 291) = ( 0.2651515 0.2651515 0.2217241), wk = 0.0026525 k( 292) = ( 0.2727273 0.2727273 0.2075861), wk = 0.0026525 k( 293) = ( 0.2803030 0.2803030 0.1934482), wk = 0.0026525 k( 294) = ( 0.2878788 0.2878788 0.1793102), wk = 0.0026525 k( 295) = ( 0.2954545 0.2954545 0.1651722), wk = 0.0026525 k( 296) = ( 0.3030303 0.3030303 0.1510343), wk = 0.0026525 k( 297) = ( 0.3106061 0.3106061 0.1368963), wk = 0.0026525 k( 298) = ( 0.3181818 0.3181818 0.1227584), wk = 0.0026525 k( 299) = ( 0.3257576 0.3257576 0.1086204), wk = 0.0026525 k( 300) = ( 0.3333333 0.3333333 0.0944825), wk = 0.0026525 k( 301) = ( 0.3409091 0.3409091 0.0803445), wk = 0.0026525 k( 302) = ( 0.3484849 0.3484848 0.0662065), wk = 0.0026525 k( 303) = ( 0.3560606 0.3560606 0.0520686), wk = 0.0026525 k( 304) = ( 0.3636364 0.3636364 0.0379306), wk = 0.0026525 k( 305) = ( 0.3712121 0.3712121 0.0237927), wk = 0.0026525 k( 306) = ( 0.3787879 0.3787879 0.0096547), wk = 0.0026525 k( 307) = ( 0.3863636 0.3863636 -0.0044832), wk = 0.0026525 k( 308) = ( 0.3939394 0.3939394 -0.0186212), wk = 0.0026525 k( 309) = ( 0.4015151 0.4015151 -0.0327592), wk = 0.0026525 k( 310) = ( 0.4090909 0.4090909 -0.0468971), wk = 0.0026525 k( 311) = ( 0.4166667 0.4166667 -0.0610351), wk = 0.0026525 k( 312) = ( 0.4242424 0.4242424 -0.0751730), wk = 0.0026525 k( 313) = ( 0.4318182 0.4318182 -0.0893110), wk = 0.0026525 k( 314) = ( 0.4393939 0.4393939 -0.1034489), wk = 0.0026525 k( 315) = ( 0.4469697 0.4469697 -0.1175869), wk = 0.0026525 k( 316) = ( 0.4545455 0.4545454 -0.1317249), wk = 0.0026525 k( 317) = ( 0.4621212 0.4621212 -0.1458628), wk = 0.0026525 k( 318) = ( 0.4696970 0.4696970 -0.1600008), wk = 0.0026525 k( 319) = ( 0.4772727 0.4772727 -0.1741387), wk = 0.0026525 k( 320) = ( 0.4848485 0.4848485 -0.1882767), wk = 0.0026525 k( 321) = ( 0.4924242 0.4924242 -0.2024147), wk = 0.0026525 k( 322) = ( 0.5000000 0.5000000 -0.2165526), wk = 0.0026525 k( 323) = ( 0.5000000 0.5000000 -0.2165526), wk = 0.0026525 k( 324) = ( 0.5000000 0.5000000 -0.2263267), wk = 0.0026525 k( 325) = ( 0.5000000 0.5000000 -0.2361007), wk = 0.0026525 k( 326) = ( 0.5000000 0.5000000 -0.2458748), wk = 0.0026525 k( 327) = ( 0.5000000 0.5000000 -0.2556488), wk = 0.0026525 k( 328) = ( 0.5000000 0.5000000 -0.2654229), wk = 0.0026525 k( 329) = ( 0.5000000 0.5000000 -0.2751969), wk = 0.0026525 k( 330) = ( 0.5000000 0.5000000 -0.2849709), wk = 0.0026525 k( 331) = ( 0.5000000 0.5000000 -0.2947450), wk = 0.0026525 k( 332) = ( 0.5000000 0.5000000 -0.3045191), wk = 0.0026525 k( 333) = ( 0.5000000 0.5000000 -0.3142931), wk = 0.0026525 k( 334) = ( 0.5000000 0.5000000 -0.3240671), wk = 0.0026525 k( 335) = ( 0.5000000 0.5000000 -0.3338412), wk = 0.0026525 k( 336) = ( 0.5000000 0.5000000 -0.3436152), wk = 0.0026525 k( 337) = ( 0.5000000 0.5000000 -0.3533893), wk = 0.0026525 k( 338) = ( 0.5000000 0.5000000 -0.3631633), wk = 0.0026525 k( 339) = ( 0.5000000 0.5000000 -0.3729374), wk = 0.0026525 k( 340) = ( 0.5000000 0.5000000 -0.3827114), wk = 0.0026525 k( 341) = ( 0.5000000 0.5000000 -0.3924855), wk = 0.0026525 k( 342) = ( 0.5000000 0.5000000 -0.4022595), wk = 0.0026525 k( 343) = ( 0.5000000 0.5000000 -0.4120336), wk = 0.0026525 k( 344) = ( 0.5000000 0.5000000 -0.4218076), wk = 0.0026525 k( 345) = ( 0.5000000 0.5000000 -0.4315817), wk = 0.0026525 k( 346) = ( 0.5000000 0.5000000 -0.4413557), wk = 0.0026525 k( 347) = ( 0.5000000 0.5000000 -0.4511298), wk = 0.0026525 k( 348) = ( 0.5000000 0.5000000 -0.4609038), wk = 0.0026525 k( 349) = ( 0.5000000 0.5000000 -0.4706779), wk = 0.0026525 k( 350) = ( 0.5000000 0.5000000 -0.4804519), wk = 0.0026525 k( 351) = ( 0.5000000 0.5000000 -0.4902260), wk = 0.0026525 k( 352) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0026525 k( 353) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026525 k( 354) = ( 0.0104167 0.0104167 0.4895833), wk = 0.0026525 k( 355) = ( 0.0208333 0.0208333 0.4791667), wk = 0.0026525 k( 356) = ( 0.0312500 0.0312500 0.4687500), wk = 0.0026525 k( 357) = ( 0.0416667 0.0416667 0.4583333), wk = 0.0026525 k( 358) = ( 0.0520833 0.0520833 0.4479167), wk = 0.0026525 k( 359) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0026525 k( 360) = ( 0.0729167 0.0729167 0.4270833), wk = 0.0026525 k( 361) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0026525 k( 362) = ( 0.0937500 0.0937500 0.4062500), wk = 0.0026525 k( 363) = ( 0.1041667 0.1041667 0.3958333), wk = 0.0026525 k( 364) = ( 0.1145833 0.1145833 0.3854167), wk = 0.0026525 k( 365) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0026525 k( 366) = ( 0.1354167 0.1354167 0.3645833), wk = 0.0026525 k( 367) = ( 0.1458333 0.1458333 0.3541667), wk = 0.0026525 k( 368) = ( 0.1562500 0.1562500 0.3437500), wk = 0.0026525 k( 369) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0026525 k( 370) = ( 0.1770833 0.1770833 0.3229167), wk = 0.0026525 k( 371) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0026525 k( 372) = ( 0.1979167 0.1979167 0.3020833), wk = 0.0026525 k( 373) = ( 0.2083333 0.2083333 0.2916667), wk = 0.0026525 k( 374) = ( 0.2187500 0.2187500 0.2812500), wk = 0.0026525 k( 375) = ( 0.2291667 0.2291667 0.2708333), wk = 0.0026525 k( 376) = ( 0.2395833 0.2395833 0.2604167), wk = 0.0026525 k( 377) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026525 Dense grid: 42529 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 18687 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 104, 40) NL pseudopotentials 0.08 Mb ( 52, 104) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 885) G-vector shells 0.00 Mb ( 434) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 104, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.13 Mb ( 104, 2, 40) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./BPO4.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 42.2 secs Computing kpt #: 2 total cpu time spent up to now is 43.5 secs Computing kpt #: 3 total cpu time spent up to now is 44.6 secs Computing kpt #: 4 total cpu time spent up to now is 45.8 secs Computing kpt #: 5 total cpu time spent up to now is 47.0 secs Computing kpt #: 6 total cpu time spent up to now is 48.2 secs Computing kpt #: 7 total cpu time spent up to now is 49.4 secs Computing kpt #: 8 total cpu time spent up to now is 50.5 secs Computing kpt #: 9 total cpu time spent up to now is 51.6 secs Computing kpt #: 10 total cpu time spent up to now is 52.9 secs Computing kpt #: 11 total cpu time spent up to now is 54.0 secs Computing kpt #: 12 total cpu time spent up to now is 55.2 secs Computing kpt #: 13 total cpu time spent up to now is 56.3 secs Computing kpt #: 14 total cpu time spent up to now is 57.6 secs Computing kpt #: 15 total cpu time spent up to now is 59.4 secs Computing kpt #: 16 total cpu time spent up to now is 61.2 secs Computing kpt #: 17 total cpu time spent up to now is 62.9 secs Computing kpt #: 18 total cpu time spent up to now is 64.5 secs Computing kpt #: 19 total cpu time spent up to now is 65.7 secs Computing kpt #: 20 total cpu time spent up to now is 66.9 secs Computing kpt #: 21 total cpu time spent up to now is 68.0 secs Computing kpt #: 22 total cpu time spent up to now is 69.2 secs Computing kpt #: 23 total cpu time spent up to now is 70.4 secs Computing kpt #: 24 total cpu time spent up to now is 71.6 secs Computing kpt #: 25 total cpu time spent up to now is 72.8 secs Computing kpt #: 26 total cpu time spent up to now is 73.9 secs Computing kpt #: 27 total cpu time spent up to now is 75.1 secs Computing kpt #: 28 total cpu time spent up to now is 76.3 secs Computing kpt #: 29 total cpu time spent up to now is 77.6 secs Computing kpt #: 30 total cpu time spent up to now is 78.8 secs Computing kpt #: 31 total cpu time spent up to now is 80.0 secs Computing kpt #: 32 total cpu time spent up to now is 81.2 secs Computing kpt #: 33 total cpu time spent up to now is 82.4 secs Computing kpt #: 34 total cpu time spent up to now is 83.7 secs Computing kpt #: 35 total cpu time spent up to now is 84.9 secs Computing kpt #: 36 total cpu time spent up to now is 86.1 secs Computing kpt #: 37 total cpu time spent up to now is 87.3 secs Computing kpt #: 38 total cpu time spent up to now is 88.7 secs Computing kpt #: 39 total cpu time spent up to now is 90.0 secs Computing kpt #: 40 total cpu time spent up to now is 91.2 secs Computing kpt #: 41 total cpu time spent up to now is 92.5 secs Computing kpt #: 42 total cpu time spent up to now is 93.7 secs Computing kpt #: 43 total cpu time spent up to now is 95.0 secs Computing kpt #: 44 total cpu time spent up to now is 96.3 secs Computing kpt #: 45 total cpu time spent up to now is 97.6 secs Computing kpt #: 46 total cpu time spent up to now is 98.9 secs Computing kpt #: 47 total cpu time spent up to now is 100.1 secs Computing kpt #: 48 total cpu time spent up to now is 101.4 secs Computing kpt #: 49 total cpu time spent up to now is 102.6 secs Computing kpt #: 50 total cpu time spent up to now is 103.8 secs Computing kpt #: 51 total cpu time spent up to now is 105.0 secs Computing kpt #: 52 total cpu time spent up to now is 106.2 secs Computing kpt #: 53 total cpu time spent up to now is 107.5 secs Computing kpt #: 54 total cpu time spent up to now is 108.8 secs Computing kpt #: 55 total cpu time spent up to now is 110.0 secs Computing kpt #: 56 total cpu time spent up to now is 111.2 secs Computing kpt #: 57 total cpu time spent up to now is 112.5 secs Computing kpt #: 58 total cpu time spent up to now is 113.8 secs Computing kpt #: 59 total cpu time spent up to now is 115.0 secs Computing kpt #: 60 total cpu time spent up to now is 116.3 secs Computing kpt #: 61 total cpu time spent up to now is 117.5 secs Computing kpt #: 62 total cpu time spent up to now is 118.8 secs Computing kpt #: 63 total cpu time spent up to now is 120.1 secs Computing kpt #: 64 total cpu time spent up to now is 121.3 secs Computing kpt #: 65 total cpu time spent up to now is 122.6 secs Computing kpt #: 66 total cpu time spent up to now is 123.8 secs Computing kpt #: 67 total cpu time spent up to now is 125.0 secs Computing kpt #: 68 total cpu time spent up to now is 126.3 secs Computing kpt #: 69 total cpu time spent up to now is 127.5 secs Computing kpt #: 70 total cpu time spent up to now is 128.7 secs Computing kpt #: 71 total cpu time spent up to now is 129.8 secs Computing kpt #: 72 total cpu time spent up to now is 131.0 secs Computing kpt #: 73 total cpu time spent up to now is 132.3 secs Computing kpt #: 74 total cpu time spent up to now is 133.4 secs Computing kpt #: 75 total cpu time spent up to now is 134.6 secs Computing kpt #: 76 total cpu time spent up to now is 135.7 secs Computing kpt #: 77 total cpu time spent up to now is 136.9 secs Computing kpt #: 78 total cpu time spent up to now is 138.0 secs Computing kpt #: 79 total cpu time spent up to now is 139.2 secs Computing kpt #: 80 total cpu time spent up to now is 140.3 secs Computing kpt #: 81 total cpu time spent up to now is 141.4 secs Computing kpt #: 82 total cpu time spent up to now is 142.6 secs Computing kpt #: 83 total cpu time spent up to now is 143.7 secs Computing kpt #: 84 total cpu time spent up to now is 144.9 secs Computing kpt #: 85 total cpu time spent up to now is 146.0 secs Computing kpt #: 86 total cpu time spent up to now is 147.1 secs Computing kpt #: 87 total cpu time spent up to now is 148.3 secs Computing kpt #: 88 total cpu time spent up to now is 149.4 secs Computing kpt #: 89 total cpu time spent up to now is 150.6 secs Computing kpt #: 90 total cpu time spent up to now is 151.7 secs Computing kpt #: 91 total cpu time spent up to now is 152.8 secs Computing kpt #: 92 total cpu time spent up to now is 154.0 secs Computing kpt #: 93 total cpu time spent up to now is 155.1 secs Computing kpt #: 94 total cpu time spent up to now is 156.3 secs Computing kpt #: 95 total cpu time spent up to now is 157.4 secs Computing kpt #: 96 total cpu time spent up to now is 158.6 secs Computing kpt #: 97 total cpu time spent up to now is 159.7 secs Computing kpt #: 98 total cpu time spent up to now is 160.8 secs Computing kpt #: 99 total cpu time spent up to now is 161.9 secs Computing kpt #: 100 total cpu time spent up to now is 163.1 secs Computing kpt #: 101 total cpu time spent up to now is 164.2 secs Computing kpt #: 102 total cpu time spent up to now is 165.3 secs Computing kpt #: 103 total cpu time spent up to now is 166.4 secs Computing kpt #: 104 total cpu time spent up to now is 167.6 secs Computing kpt #: 105 total cpu time spent up to now is 168.8 secs Computing kpt #: 106 total cpu time spent up to now is 169.9 secs Computing kpt #: 107 total cpu time spent up to now is 171.0 secs Computing kpt #: 108 total cpu time spent up to now is 172.2 secs Computing kpt #: 109 total cpu time spent up to now is 173.4 secs Computing kpt #: 110 total cpu time spent up to now is 174.5 secs Computing kpt #: 111 total cpu time spent up to now is 175.7 secs Computing kpt #: 112 total cpu time spent up to now is 176.8 secs Computing kpt #: 113 total cpu time spent up to now is 178.0 secs Computing kpt #: 114 total cpu time spent up to now is 179.1 secs Computing kpt #: 115 total cpu time spent up to now is 180.3 secs Computing kpt #: 116 total cpu time spent up to now is 181.4 secs Computing kpt #: 117 total cpu time spent up to now is 182.6 secs Computing kpt #: 118 total cpu time spent up to now is 183.8 secs Computing kpt #: 119 total cpu time spent up to now is 184.9 secs Computing kpt #: 120 total cpu time spent up to now is 186.1 secs Computing kpt #: 121 total cpu time spent up to now is 187.3 secs Computing kpt #: 122 total cpu time spent up to now is 188.4 secs Computing kpt #: 123 total cpu time spent up to now is 189.6 secs Computing kpt #: 124 total cpu time spent up to now is 190.8 secs Computing kpt #: 125 total cpu time spent up to now is 192.0 secs Computing kpt #: 126 total cpu time spent up to now is 193.2 secs Computing kpt #: 127 total cpu time spent up to now is 194.4 secs Computing kpt #: 128 total cpu time spent up to now is 195.5 secs Computing kpt #: 129 total cpu time spent up to now is 196.8 secs Computing kpt #: 130 total cpu time spent up to now is 198.0 secs Computing kpt #: 131 total cpu time spent up to now is 199.2 secs Computing kpt #: 132 total cpu time spent up to now is 200.3 secs Computing kpt #: 133 total cpu time spent up to now is 201.5 secs Computing kpt #: 134 total cpu time spent up to now is 202.6 secs Computing kpt #: 135 total cpu time spent up to now is 203.9 secs Computing kpt #: 136 total cpu time spent up to now is 205.0 secs Computing kpt #: 137 total cpu time spent up to now is 206.2 secs Computing kpt #: 138 total cpu time spent up to now is 207.3 secs Computing kpt #: 139 total cpu time spent up to now is 208.5 secs Computing kpt #: 140 total cpu time spent up to now is 209.7 secs Computing kpt #: 141 total cpu time spent up to now is 210.9 secs Computing kpt #: 142 total cpu time spent up to now is 212.0 secs Computing kpt #: 143 total cpu time spent up to now is 213.1 secs Computing kpt #: 144 total cpu time spent up to now is 214.3 secs Computing kpt #: 145 total cpu time spent up to now is 215.5 secs Computing kpt #: 146 total cpu time spent up to now is 216.6 secs Computing kpt #: 147 total cpu time spent up to now is 217.7 secs Computing kpt #: 148 total cpu time spent up to now is 218.8 secs Computing kpt #: 149 total cpu time spent up to now is 219.9 secs Computing kpt #: 150 total cpu time spent up to now is 221.0 secs Computing kpt #: 151 total cpu time spent up to now is 222.2 secs Computing kpt #: 152 total cpu time spent up to now is 223.3 secs Computing kpt #: 153 total cpu time spent up to now is 224.4 secs Computing kpt #: 154 total cpu time spent up to now is 225.4 secs Computing kpt #: 155 total cpu time spent up to now is 226.6 secs Computing kpt #: 156 total cpu time spent up to now is 227.7 secs Computing kpt #: 157 total cpu time spent up to now is 228.8 secs Computing kpt #: 158 total cpu time spent up to now is 229.9 secs Computing kpt #: 159 total cpu time spent up to now is 230.9 secs Computing kpt #: 160 total cpu time spent up to now is 232.0 secs Computing kpt #: 161 total cpu time spent up to now is 233.2 secs Computing kpt #: 162 total cpu time spent up to now is 234.3 secs Computing kpt #: 163 total cpu time spent up to now is 235.4 secs Computing kpt #: 164 total cpu time spent up to now is 236.5 secs Computing kpt #: 165 total cpu time spent up to now is 237.5 secs Computing kpt #: 166 total cpu time spent up to now is 238.6 secs Computing kpt #: 167 total cpu time spent up to now is 239.7 secs Computing kpt #: 168 total cpu time spent up to now is 240.6 secs Computing kpt #: 169 total cpu time spent up to now is 241.5 secs Computing kpt #: 170 total cpu time spent up to now is 242.5 secs Computing kpt #: 171 total cpu time spent up to now is 243.5 secs Computing kpt #: 172 total cpu time spent up to now is 244.5 secs Computing kpt #: 173 total cpu time spent up to now is 245.5 secs Computing kpt #: 174 total cpu time spent up to now is 246.6 secs Computing kpt #: 175 total cpu time spent up to now is 247.6 secs Computing kpt #: 176 total cpu time spent up to now is 248.6 secs Computing kpt #: 177 total cpu time spent up to now is 249.6 secs Computing kpt #: 178 total cpu time spent up to now is 250.6 secs Computing kpt #: 179 total cpu time spent up to now is 251.7 secs Computing kpt #: 180 total cpu time spent up to now is 252.7 secs Computing kpt #: 181 total cpu time spent up to now is 253.7 secs Computing kpt #: 182 total cpu time spent up to now is 254.7 secs Computing kpt #: 183 total cpu time spent up to now is 255.7 secs Computing kpt #: 184 total cpu time spent up to now is 256.7 secs Computing kpt #: 185 total cpu time spent up to now is 257.8 secs Computing kpt #: 186 total cpu time spent up to now is 258.8 secs Computing kpt #: 187 total cpu time spent up to now is 259.8 secs Computing kpt #: 188 total cpu time spent up to now is 260.8 secs Computing kpt #: 189 total cpu time spent up to now is 261.7 secs Computing kpt #: 190 total cpu time spent up to now is 263.0 secs Computing kpt #: 191 total cpu time spent up to now is 264.0 secs Computing kpt #: 192 total cpu time spent up to now is 265.0 secs Computing kpt #: 193 total cpu time spent up to now is 266.0 secs Computing kpt #: 194 total cpu time spent up to now is 267.0 secs Computing kpt #: 195 total cpu time spent up to now is 268.0 secs Computing kpt #: 196 total cpu time spent up to now is 269.0 secs Computing kpt #: 197 total cpu time spent up to now is 270.0 secs Computing kpt #: 198 total cpu time spent up to now is 271.0 secs Computing kpt #: 199 total cpu time spent up to now is 272.0 secs Computing kpt #: 200 total cpu time spent up to now is 272.9 secs Computing kpt #: 201 total cpu time spent up to now is 273.9 secs Computing kpt #: 202 total cpu time spent up to now is 275.0 secs Computing kpt #: 203 total cpu time spent up to now is 276.1 secs Computing kpt #: 204 total cpu time spent up to now is 277.1 secs Computing kpt #: 205 total cpu time spent up to now is 278.0 secs Computing kpt #: 206 total cpu time spent up to now is 279.0 secs Computing kpt #: 207 total cpu time spent up to now is 279.9 secs Computing kpt #: 208 total cpu time spent up to now is 281.0 secs Computing kpt #: 209 total cpu time spent up to now is 282.0 secs Computing kpt #: 210 total cpu time spent up to now is 283.0 secs Computing kpt #: 211 total cpu time spent up to now is 284.1 secs Computing kpt #: 212 total cpu time spent up to now is 285.2 secs Computing kpt #: 213 total cpu time spent up to now is 286.3 secs Computing kpt #: 214 total cpu time spent up to now is 287.4 secs Computing kpt #: 215 total cpu time spent up to now is 288.5 secs Computing kpt #: 216 total cpu time spent up to now is 289.6 secs Computing kpt #: 217 total cpu time spent up to now is 290.7 secs Computing kpt #: 218 total cpu time spent up to now is 291.8 secs Computing kpt #: 219 total cpu time spent up to now is 292.9 secs Computing kpt #: 220 total cpu time spent up to now is 294.0 secs Computing kpt #: 221 total cpu time spent up to now is 295.1 secs Computing kpt #: 222 total cpu time spent up to now is 296.3 secs Computing kpt #: 223 total cpu time spent up to now is 297.4 secs Computing kpt #: 224 total cpu time spent up to now is 298.5 secs Computing kpt #: 225 total cpu time spent up to now is 299.7 secs Computing kpt #: 226 total cpu time spent up to now is 300.8 secs Computing kpt #: 227 total cpu time spent up to now is 301.9 secs Computing kpt #: 228 total cpu time spent up to now is 303.1 secs Computing kpt #: 229 total cpu time spent up to now is 304.2 secs Computing kpt #: 230 total cpu time spent up to now is 305.4 secs Computing kpt #: 231 total cpu time spent up to now is 306.6 secs Computing kpt #: 232 total cpu time spent up to now is 307.7 secs Computing kpt #: 233 total cpu time spent up to now is 308.8 secs Computing kpt #: 234 total cpu time spent up to now is 310.0 secs Computing kpt #: 235 total cpu time spent up to now is 311.1 secs Computing kpt #: 236 total cpu time spent up to now is 312.3 secs Computing kpt #: 237 total cpu time spent up to now is 313.5 secs Computing kpt #: 238 total cpu time spent up to now is 314.6 secs Computing kpt #: 239 total cpu time spent up to now is 315.8 secs Computing kpt #: 240 total cpu time spent up to now is 317.1 secs Computing kpt #: 241 total cpu time spent up to now is 318.3 secs Computing kpt #: 242 total cpu time spent up to now is 319.5 secs Computing kpt #: 243 total cpu time spent up to now is 320.6 secs Computing kpt #: 244 total cpu time spent up to now is 321.8 secs Computing kpt #: 245 total cpu time spent up to now is 322.9 secs Computing kpt #: 246 total cpu time spent up to now is 324.1 secs Computing kpt #: 247 total cpu time spent up to now is 325.2 secs Computing kpt #: 248 total cpu time spent up to now is 326.4 secs Computing kpt #: 249 total cpu time spent up to now is 327.5 secs Computing kpt #: 250 total cpu time spent up to now is 328.6 secs Computing kpt #: 251 total cpu time spent up to now is 329.8 secs Computing kpt #: 252 total cpu time spent up to now is 330.9 secs Computing kpt #: 253 total cpu time spent up to now is 332.1 secs Computing kpt #: 254 total cpu time spent up to now is 333.3 secs Computing kpt #: 255 total cpu time spent up to now is 334.4 secs Computing kpt #: 256 total cpu time spent up to now is 335.5 secs Computing kpt #: 257 total cpu time spent up to now is 336.7 secs Computing kpt #: 258 total cpu time spent up to now is 337.8 secs Computing kpt #: 259 total cpu time spent up to now is 338.9 secs Computing kpt #: 260 total cpu time spent up to now is 340.1 secs Computing kpt #: 261 total cpu time spent up to now is 341.3 secs Computing kpt #: 262 total cpu time spent up to now is 342.4 secs Computing kpt #: 263 total cpu time spent up to now is 343.6 secs Computing kpt #: 264 total cpu time spent up to now is 344.7 secs Computing kpt #: 265 total cpu time spent up to now is 345.9 secs Computing kpt #: 266 total cpu time spent up to now is 347.1 secs Computing kpt #: 267 total cpu time spent up to now is 348.3 secs Computing kpt #: 268 total cpu time spent up to now is 349.5 secs Computing kpt #: 269 total cpu time spent up to now is 350.6 secs Computing kpt #: 270 total cpu time spent up to now is 351.7 secs Computing kpt #: 271 total cpu time spent up to now is 352.9 secs Computing kpt #: 272 total cpu time spent up to now is 354.1 secs Computing kpt #: 273 total cpu time spent up to now is 355.2 secs Computing kpt #: 274 total cpu time spent up to now is 356.4 secs Computing kpt #: 275 total cpu time spent up to now is 357.5 secs Computing kpt #: 276 total cpu time spent up to now is 358.8 secs Computing kpt #: 277 total cpu time spent up to now is 360.5 secs Computing kpt #: 278 total cpu time spent up to now is 361.6 secs Computing kpt #: 279 total cpu time spent up to now is 362.8 secs Computing kpt #: 280 total cpu time spent up to now is 363.8 secs Computing kpt #: 281 total cpu time spent up to now is 365.0 secs Computing kpt #: 282 total cpu time spent up to now is 366.1 secs Computing kpt #: 283 total cpu time spent up to now is 367.2 secs Computing kpt #: 284 total cpu time spent up to now is 368.3 secs Computing kpt #: 285 total cpu time spent up to now is 369.3 secs Computing kpt #: 286 total cpu time spent up to now is 370.4 secs Computing kpt #: 287 total cpu time spent up to now is 371.5 secs Computing kpt #: 288 total cpu time spent up to now is 372.7 secs Computing kpt #: 289 total cpu time spent up to now is 373.8 secs Computing kpt #: 290 total cpu time spent up to now is 374.9 secs Computing kpt #: 291 total cpu time spent up to now is 376.0 secs Computing kpt #: 292 total cpu time spent up to now is 377.1 secs Computing kpt #: 293 total cpu time spent up to now is 378.1 secs Computing kpt #: 294 total cpu time spent up to now is 379.2 secs Computing kpt #: 295 total cpu time spent up to now is 380.3 secs Computing kpt #: 296 total cpu time spent up to now is 381.4 secs Computing kpt #: 297 total cpu time spent up to now is 382.4 secs Computing kpt #: 298 total cpu time spent up to now is 383.6 secs Computing kpt #: 299 total cpu time spent up to now is 384.7 secs Computing kpt #: 300 total cpu time spent up to now is 385.8 secs Computing kpt #: 301 total cpu time spent up to now is 386.9 secs Computing kpt #: 302 total cpu time spent up to now is 388.0 secs Computing kpt #: 303 total cpu time spent up to now is 389.2 secs Computing kpt #: 304 total cpu time spent up to now is 390.4 secs Computing kpt #: 305 total cpu time spent up to now is 391.5 secs Computing kpt #: 306 total cpu time spent up to now is 392.6 secs Computing kpt #: 307 total cpu time spent up to now is 393.8 secs Computing kpt #: 308 total cpu time spent up to now is 395.0 secs Computing kpt #: 309 total cpu time spent up to now is 396.2 secs Computing kpt #: 310 total cpu time spent up to now is 397.4 secs Computing kpt #: 311 total cpu time spent up to now is 398.6 secs Computing kpt #: 312 total cpu time spent up to now is 399.7 secs Computing kpt #: 313 total cpu time spent up to now is 401.0 secs Computing kpt #: 314 total cpu time spent up to now is 402.2 secs Computing kpt #: 315 total cpu time spent up to now is 403.4 secs Computing kpt #: 316 total cpu time spent up to now is 404.6 secs Computing kpt #: 317 total cpu time spent up to now is 405.8 secs Computing kpt #: 318 total cpu time spent up to now is 406.9 secs Computing kpt #: 319 total cpu time spent up to now is 408.1 secs Computing kpt #: 320 total cpu time spent up to now is 409.2 secs Computing kpt #: 321 total cpu time spent up to now is 410.3 secs Computing kpt #: 322 total cpu time spent up to now is 411.5 secs Computing kpt #: 323 total cpu time spent up to now is 412.6 secs Computing kpt #: 324 total cpu time spent up to now is 413.8 secs Computing kpt #: 325 total cpu time spent up to now is 415.0 secs Computing kpt #: 326 total cpu time spent up to now is 416.1 secs Computing kpt #: 327 total cpu time spent up to now is 417.2 secs Computing kpt #: 328 total cpu time spent up to now is 418.3 secs Computing kpt #: 329 total cpu time spent up to now is 419.4 secs Computing kpt #: 330 total cpu time spent up to now is 420.5 secs Computing kpt #: 331 total cpu time spent up to now is 421.6 secs Computing kpt #: 332 total cpu time spent up to now is 422.6 secs Computing kpt #: 333 total cpu time spent up to now is 423.7 secs Computing kpt #: 334 total cpu time spent up to now is 424.8 secs Computing kpt #: 335 total cpu time spent up to now is 425.9 secs Computing kpt #: 336 total cpu time spent up to now is 427.0 secs Computing kpt #: 337 total cpu time spent up to now is 428.0 secs Computing kpt #: 338 total cpu time spent up to now is 429.1 secs Computing kpt #: 339 total cpu time spent up to now is 430.1 secs Computing kpt #: 340 total cpu time spent up to now is 431.2 secs Computing kpt #: 341 total cpu time spent up to now is 432.3 secs Computing kpt #: 342 total cpu time spent up to now is 433.3 secs Computing kpt #: 343 total cpu time spent up to now is 434.4 secs Computing kpt #: 344 total cpu time spent up to now is 435.3 secs Computing kpt #: 345 total cpu time spent up to now is 436.2 secs Computing kpt #: 346 total cpu time spent up to now is 437.3 secs Computing kpt #: 347 total cpu time spent up to now is 438.3 secs Computing kpt #: 348 total cpu time spent up to now is 439.2 secs Computing kpt #: 349 total cpu time spent up to now is 440.2 secs Computing kpt #: 350 total cpu time spent up to now is 441.2 secs Computing kpt #: 351 total cpu time spent up to now is 442.2 secs Computing kpt #: 352 total cpu time spent up to now is 443.2 secs Computing kpt #: 353 total cpu time spent up to now is 444.5 secs Computing kpt #: 354 total cpu time spent up to now is 445.7 secs Computing kpt #: 355 total cpu time spent up to now is 446.9 secs Computing kpt #: 356 total cpu time spent up to now is 448.1 secs Computing kpt #: 357 total cpu time spent up to now is 449.3 secs Computing kpt #: 358 total cpu time spent up to now is 450.6 secs Computing kpt #: 359 total cpu time spent up to now is 451.8 secs Computing kpt #: 360 total cpu time spent up to now is 453.0 secs Computing kpt #: 361 total cpu time spent up to now is 454.2 secs Computing kpt #: 362 total cpu time spent up to now is 455.4 secs Computing kpt #: 363 total cpu time spent up to now is 456.6 secs Computing kpt #: 364 total cpu time spent up to now is 457.7 secs Computing kpt #: 365 total cpu time spent up to now is 458.9 secs Computing kpt #: 366 total cpu time spent up to now is 460.0 secs Computing kpt #: 367 total cpu time spent up to now is 461.2 secs Computing kpt #: 368 total cpu time spent up to now is 462.3 secs Computing kpt #: 369 total cpu time spent up to now is 463.4 secs Computing kpt #: 370 total cpu time spent up to now is 464.5 secs Computing kpt #: 371 total cpu time spent up to now is 465.6 secs Computing kpt #: 372 total cpu time spent up to now is 466.7 secs Computing kpt #: 373 total cpu time spent up to now is 467.9 secs Computing kpt #: 374 total cpu time spent up to now is 469.0 secs Computing kpt #: 375 total cpu time spent up to now is 470.1 secs Computing kpt #: 376 total cpu time spent up to now is 471.2 secs Computing kpt #: 377 total cpu time spent up to now is 472.3 secs ethr = 3.13E-11, avg # of iterations = 34.6 total cpu time spent up to now is 472.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2317 PWs) bands (ev): -18.5362 -18.5362 -15.1529 -15.1529 -15.1471 -15.1471 -14.9515 -14.9515 -8.1278 -8.1278 -4.3195 -4.3195 -4.3131 -4.3131 -3.7181 -3.7181 -0.5205 -0.5205 0.4149 0.4149 1.3142 1.3142 1.4469 1.4469 1.4709 1.4709 1.5748 1.5748 2.5951 2.5951 2.6047 2.6047 10.4372 10.4372 11.5507 11.5507 13.7327 13.7327 13.7604 13.7604 k = 0.0000 0.0000 0.0144 ( 2329 PWs) bands (ev): -18.5357 -18.5357 -15.1536 -15.1535 -15.1477 -15.1477 -14.9517 -14.9515 -8.1266 -8.1266 -4.3200 -4.3196 -4.3132 -4.3131 -3.7172 -3.7166 -0.5213 -0.5209 0.4154 0.4155 1.3128 1.3133 1.4469 1.4469 1.4707 1.4709 1.5738 1.5739 2.5950 2.5952 2.6046 2.6049 10.4398 10.4399 11.5518 11.5524 13.7315 13.7319 13.7593 13.7595 k = 0.0000 0.0000 0.0288 ( 2329 PWs) bands (ev): -18.5341 -18.5341 -15.1561 -15.1557 -15.1489 -15.1489 -14.9522 -14.9519 -8.1227 -8.1227 -4.3226 -4.3216 -4.3121 -4.3117 -3.7141 -3.7130 -0.5231 -0.5225 0.4169 0.4171 1.3088 1.3098 1.4465 1.4468 1.4705 1.4710 1.5712 1.5713 2.5950 2.5953 2.6045 2.6053 10.4477 10.4478 11.5556 11.5569 13.7282 13.7290 13.7564 13.7569 k = 0.0000 0.0000 0.0432 ( 2329 PWs) bands (ev): -18.5313 -18.5313 -15.1609 -15.1604 -15.1502 -15.1500 -14.9529 -14.9525 -8.1163 -8.1163 -4.3280 -4.3266 -4.3087 -4.3080 -3.7089 -3.7071 -0.5262 -0.5252 0.4195 0.4198 1.3023 1.3038 1.4452 1.4460 1.4709 1.4717 1.5667 1.5671 2.5949 2.5954 2.6047 2.6058 10.4609 10.4609 11.5622 11.5641 13.7223 13.7233 13.7524 13.7532 k = 0.0000 0.0000 0.0576 ( 2335 PWs) bands (ev): -18.5275 -18.5275 -15.1681 -15.1675 -15.1513 -15.1511 -14.9540 -14.9534 -8.1074 -8.1074 -4.3359 -4.3341 -4.3033 -4.3024 -3.7015 -3.6993 -0.5304 -0.5290 0.4231 0.4235 1.2929 1.2951 1.4423 1.4437 1.4727 1.4739 1.5605 1.5616 2.5946 2.5954 2.6052 2.6067 10.4792 10.4792 11.5715 11.5740 13.7132 13.7143 13.7479 13.7492 k = 0.0000 0.0000 0.0720 ( 2341 PWs) bands (ev): -18.5226 -18.5226 -15.1776 -15.1769 -15.1525 -15.1522 -14.9553 -14.9546 -8.0959 -8.0959 -4.3459 -4.3438 -4.2961 -4.2950 -3.6923 -3.6895 -0.5357 -0.5340 0.4278 0.4283 1.2806 1.2833 1.4376 1.4399 1.4754 1.4779 1.5529 1.5555 2.5940 2.5951 2.6061 2.6079 10.5025 10.5026 11.5833 11.5866 13.7006 13.7018 13.7434 13.7453 k = 0.0000 0.0000 0.0863 ( 2339 PWs) bands (ev): -18.5166 -18.5166 -15.1891 -15.1884 -15.1538 -15.1534 -14.9569 -14.9561 -8.0820 -8.0819 -4.3579 -4.3555 -4.2873 -4.2859 -3.6812 -3.6779 -0.5421 -0.5402 0.4336 0.4342 1.2651 1.2685 1.4312 1.4347 1.4781 1.4831 1.5447 1.5497 2.5931 2.5945 2.6075 2.6097 10.5309 10.5309 11.5978 11.6017 13.6846 13.6859 13.7393 13.7418 k = 0.0000 0.0000 0.1007 ( 2339 PWs) bands (ev): -18.5095 -18.5095 -15.2028 -15.2019 -15.1553 -15.1548 -14.9588 -14.9579 -8.0656 -8.0655 -4.3716 -4.3690 -4.2768 -4.2753 -3.6684 -3.6647 -0.5497 -0.5474 0.4405 0.4412 1.2466 1.2505 1.4233 1.4283 1.4787 1.4879 1.5374 1.5461 2.5920 2.5937 2.6094 2.6119 10.5641 10.5642 11.6146 11.6192 13.6655 13.6669 13.7354 13.7385 k = 0.0000 0.0000 0.1151 ( 2335 PWs) bands (ev): -18.5014 -18.5013 -15.2183 -15.2175 -15.1569 -15.1563 -14.9611 -14.9600 -8.0468 -8.0467 -4.3869 -4.3841 -4.2648 -4.2630 -3.6542 -3.6501 -0.5583 -0.5557 0.4484 0.4492 1.2249 1.2293 1.4139 1.4209 1.4750 1.4886 1.5349 1.5470 2.5906 2.5926 2.6118 2.6146 10.6020 10.6021 11.6338 11.6390 13.6438 13.6452 13.7319 13.7356 k = 0.0000 0.0000 0.1295 ( 2333 PWs) bands (ev): -18.4921 -18.4921 -15.2358 -15.2349 -15.1587 -15.1580 -14.9636 -14.9625 -8.0256 -8.0256 -4.4038 -4.4007 -4.2512 -4.2492 -3.6386 -3.6342 -0.5680 -0.5651 0.4574 0.4583 1.2002 1.2049 1.4029 1.4123 1.4662 1.4823 1.5402 1.5534 2.5890 2.5913 2.6146 2.6176 10.6444 10.6445 11.6551 11.6610 13.6197 13.6212 13.7287 13.7330 k = 0.0000 0.0000 0.1439 ( 2333 PWs) bands (ev): -18.4819 -18.4818 -15.2551 -15.2541 -15.1606 -15.1599 -14.9664 -14.9653 -8.0021 -8.0021 -4.4219 -4.4187 -4.2361 -4.2339 -3.6219 -3.6171 -0.5788 -0.5755 0.4675 0.4685 1.1726 1.1775 1.3899 1.4020 1.4536 1.4712 1.5515 1.5643 2.5872 2.5898 2.6177 2.6210 10.6912 10.6913 11.6785 11.6851 13.5934 13.5950 13.7261 13.7310 k = 0.0000 0.0000 0.1583 ( 2327 PWs) bands (ev): -18.4705 -18.4705 -15.2761 -15.2752 -15.1627 -15.1619 -14.9696 -14.9683 -7.9764 -7.9763 -4.4413 -4.4380 -4.2195 -4.2171 -3.6041 -3.5990 -0.5904 -0.5868 0.4786 0.4797 1.1423 1.1472 1.3744 1.3892 1.4394 1.4582 1.5665 1.5785 2.5853 2.5882 2.6211 2.6247 10.7421 10.7423 11.7037 11.7110 13.5654 13.5671 13.7241 13.7297 k = 0.0000 0.0000 0.1727 ( 2331 PWs) bands (ev): -18.4582 -18.4581 -15.2989 -15.2980 -15.1650 -15.1641 -14.9730 -14.9717 -7.9485 -7.9484 -4.4619 -4.4584 -4.2014 -4.1988 -3.5854 -3.5800 -0.6031 -0.5991 0.4907 0.4919 1.1095 1.1143 1.3561 1.3727 1.4255 1.4450 1.5839 1.5952 2.5833 2.5865 2.6248 2.6287 10.7970 10.7972 11.7305 11.7386 13.5359 13.5376 13.7230 13.7293 k = 0.0000 0.0000 0.1871 ( 2339 PWs) bands (ev): -18.4448 -18.4448 -15.3233 -15.3224 -15.1674 -15.1665 -14.9767 -14.9754 -7.9184 -7.9183 -4.4835 -4.4800 -4.1820 -4.1791 -3.5660 -3.5603 -0.6165 -0.6123 0.5038 0.5051 1.0743 1.0789 1.3347 1.3520 1.4128 1.4323 1.6031 1.6140 2.5811 2.5846 2.6288 2.6330 10.8556 10.8558 11.7589 11.7677 13.5051 13.5068 13.7230 13.7300 k = 0.0000 0.0000 0.2015 ( 2339 PWs) bands (ev): -18.4304 -18.4304 -15.3493 -15.3483 -15.1699 -15.1690 -14.9807 -14.9793 -7.8863 -7.8861 -4.5061 -4.5025 -4.1611 -4.1581 -3.5458 -3.5399 -0.6308 -0.6262 0.5177 0.5191 1.0369 1.0413 1.3104 1.3273 1.4017 1.4203 1.6239 1.6344 2.5789 2.5826 2.6330 2.6375 10.9177 10.9180 11.7885 11.7980 13.4733 13.4750 13.7243 13.7320 k = 0.0000 0.0000 0.2159 ( 2343 PWs) bands (ev): -18.4151 -18.4150 -15.3767 -15.3758 -15.1726 -15.1715 -14.9849 -14.9835 -7.8521 -7.8520 -4.5297 -4.5260 -4.1390 -4.1357 -3.5251 -3.5189 -0.6458 -0.6409 0.5325 0.5340 0.9977 1.0016 1.2834 1.2994 1.3916 1.4089 1.6460 1.6562 2.5765 2.5806 2.6374 2.6422 10.9830 10.9833 11.8192 11.8295 13.4407 13.4424 13.7271 13.7355 k = 0.0000 0.0000 0.2302 ( 2347 PWs) bands (ev): -18.3987 -18.3986 -15.4056 -15.4047 -15.1754 -15.1742 -14.9894 -14.9880 -7.8161 -7.8159 -4.5541 -4.5505 -4.1156 -4.1121 -3.5039 -3.4975 -0.6613 -0.6562 0.5480 0.5496 0.9567 0.9602 1.2539 1.2688 1.3821 1.3982 1.6694 1.6794 2.5740 2.5784 2.6420 2.6470 11.0512 11.0516 11.8508 11.8618 13.4076 13.4093 13.7315 13.7407 k = 0.0000 0.0000 0.2446 ( 2349 PWs) bands (ev): -18.3814 -18.3813 -15.4359 -15.4350 -15.1782 -15.1770 -14.9941 -14.9926 -7.7781 -7.7780 -4.5794 -4.5757 -4.0910 -4.0873 -3.4824 -3.4757 -0.6774 -0.6719 0.5642 0.5659 0.9141 0.9172 1.2223 1.2361 1.3730 1.3879 1.6938 1.7037 2.5714 2.5760 2.6467 2.6519 11.1222 11.1227 11.8832 11.8949 13.3742 13.3759 13.7379 13.7478 k = 0.0000 0.0000 0.2590 ( 2345 PWs) bands (ev): -18.3631 -18.3631 -15.4674 -15.4665 -15.1811 -15.1799 -14.9990 -14.9975 -7.7384 -7.7383 -4.6055 -4.6018 -4.0652 -4.0613 -3.4605 -3.4537 -0.6939 -0.6881 0.5808 0.5826 0.8703 0.8729 1.1888 1.2015 1.3642 1.3781 1.7191 1.7290 2.5687 2.5736 2.6514 2.6570 11.1956 11.1961 11.9160 11.9284 13.3407 13.3424 13.7462 13.7569 k = 0.0000 0.0000 0.2734 ( 2343 PWs) bands (ev): -18.3439 -18.3439 -15.5001 -15.4993 -15.1841 -15.1829 -15.0041 -15.0026 -7.6970 -7.6969 -4.6324 -4.6287 -4.0383 -4.0342 -3.4385 -3.4315 -0.7106 -0.7046 0.5978 0.5997 0.8254 0.8274 1.1537 1.1654 1.3557 1.3687 1.7453 1.7552 2.5658 2.5709 2.6563 2.6621 11.2710 11.2717 11.9491 11.9622 13.3074 13.3091 13.7566 13.7681 k = 0.0000 0.0000 0.2878 ( 2351 PWs) bands (ev): -18.3239 -18.3238 -15.5339 -15.5331 -15.1872 -15.1859 -15.0094 -15.0078 -7.6540 -7.6539 -4.6600 -4.6564 -4.0104 -4.0061 -3.4165 -3.4093 -0.7275 -0.7212 0.6149 0.6168 0.7796 0.7810 1.1171 1.1280 1.3476 1.3598 1.7722 1.7821 2.5627 2.5681 2.6611 2.6671 11.3483 11.3491 11.9824 11.9962 13.2743 13.2760 13.7693 13.7815 k = 0.0000 0.0000 0.3022 ( 2351 PWs) bands (ev): -18.3029 -18.3028 -15.5688 -15.5680 -15.1903 -15.1889 -15.0149 -15.0132 -7.6095 -7.6093 -4.6884 -4.6849 -3.9816 -3.9771 -3.3944 -3.3870 -0.7445 -0.7379 0.6318 0.6339 0.7331 0.7339 1.0793 1.0894 1.3401 1.3515 1.7997 1.8097 2.5594 2.5651 2.6659 2.6722 11.4270 11.4279 12.0158 12.0303 13.2419 13.2435 13.7841 13.7971 k = 0.0000 0.0000 0.3166 ( 2351 PWs) bands (ev): -18.2811 -18.2810 -15.6046 -15.6038 -15.1934 -15.1920 -15.0204 -15.0188 -7.5635 -7.5633 -4.7176 -4.7141 -3.9519 -3.9472 -3.3725 -3.3649 -0.7613 -0.7544 0.6484 0.6507 0.6860 0.6865 1.0405 1.0500 1.3331 1.3439 1.8276 1.8377 2.5559 2.5619 2.6707 2.6772 11.5069 11.5080 12.0492 12.0642 13.2101 13.2117 13.8012 13.8149 k = 0.0000 0.0000 0.3310 ( 2355 PWs) bands (ev): -18.2585 -18.2584 -15.6412 -15.6405 -15.1965 -15.1951 -15.0261 -15.0244 -7.5161 -7.5159 -4.7475 -4.7440 -3.9215 -3.9165 -3.3508 -3.3430 -0.7779 -0.7707 0.6379 0.6388 0.6648 0.6668 1.0008 1.0098 1.3270 1.3373 1.8559 1.8662 2.5522 2.5584 2.6754 2.6821 11.5875 11.5887 12.0825 12.0981 13.1791 13.1808 13.8203 13.8348 k = 0.0000 0.0000 0.3454 ( 2351 PWs) bands (ev): -18.2351 -18.2350 -15.6787 -15.6780 -15.1997 -15.1982 -15.0318 -15.0301 -7.4673 -7.4672 -4.7782 -4.7748 -3.8903 -3.8851 -3.3294 -3.3214 -0.7941 -0.7866 0.5897 0.5914 0.6796 0.6819 0.9606 0.9692 1.3221 1.3318 1.8844 1.8949 2.5482 2.5547 2.6799 2.6868 11.6684 11.6699 12.1157 12.1318 13.1493 13.1509 13.8415 13.8566 k = 0.0000 0.0000 0.3598 ( 2355 PWs) bands (ev): -18.2110 -18.2109 -15.7168 -15.7162 -15.2028 -15.2013 -15.0376 -15.0359 -7.4174 -7.4172 -4.8096 -4.8062 -3.8585 -3.8531 -3.3084 -3.3003 -0.8097 -0.8020 0.5414 0.5438 0.6931 0.6956 0.9199 0.9284 1.3185 1.3277 1.9130 1.9237 2.5440 2.5507 2.6843 2.6914 11.7493 11.7510 12.1489 12.1654 13.1206 13.1222 13.8644 13.8801 k = 0.0000 0.0000 0.3741 ( 2347 PWs) bands (ev): -18.1861 -18.1861 -15.7556 -15.7550 -15.2059 -15.2043 -15.0435 -15.0417 -7.3663 -7.3662 -4.8417 -4.8385 -3.8262 -3.8206 -3.2879 -3.2796 -0.8246 -0.8167 0.4932 0.4964 0.7047 0.7075 0.8792 0.8878 1.3166 1.3253 1.9415 1.9525 2.5395 2.5466 2.6885 2.6957 11.8296 11.8316 12.1821 12.1990 13.0933 13.0949 13.8888 13.9051 k = 0.0000 0.0000 0.3885 ( 2355 PWs) bands (ev): -18.1606 -18.1606 -15.7948 -15.7943 -15.2089 -15.2073 -15.0494 -15.0476 -7.3142 -7.3140 -4.8747 -4.8715 -3.7935 -3.7877 -3.2680 -3.2596 -0.8387 -0.8306 0.4451 0.4492 0.7136 0.7169 0.8388 0.8479 1.3167 1.3249 1.9699 1.9811 2.5348 2.5422 2.6924 2.6998 11.9087 11.9111 12.2157 12.2327 13.0675 13.0692 13.9143 13.9311 k = 0.0000 0.0000 0.4029 ( 2353 PWs) bands (ev): -18.1345 -18.1344 -15.8345 -15.8340 -15.2119 -15.2103 -15.0552 -15.0535 -7.2611 -7.2609 -4.9084 -4.9053 -3.7605 -3.7545 -3.2488 -3.2403 -0.8519 -0.8435 0.3972 0.4022 0.7185 0.7229 0.8000 0.8099 1.3190 1.3267 1.9979 2.0094 2.5300 2.5376 2.6961 2.7037 11.9860 11.9887 12.2499 12.2670 13.0433 13.0450 13.9406 13.9578 k = 0.0000 0.0000 0.4173 ( 2357 PWs) bands (ev): -18.1078 -18.1078 -15.8745 -15.8740 -15.2148 -15.2132 -15.0611 -15.0593 -7.2071 -7.2069 -4.9429 -4.9398 -3.7273 -3.7211 -3.2304 -3.2217 -0.8638 -0.8552 0.3497 0.3556 0.7158 0.7217 0.7663 0.7773 1.3239 1.3311 2.0254 2.0373 2.5249 2.5328 2.6995 2.7072 12.0607 12.0638 12.2852 12.3021 13.0209 13.0227 13.9672 13.9848 k = 0.0000 0.0000 0.4317 ( 2353 PWs) bands (ev): -18.0807 -18.0806 -15.9147 -15.9142 -15.2177 -15.2160 -15.0669 -15.0651 -7.1523 -7.1521 -4.9782 -4.9752 -3.6940 -3.6876 -3.2129 -3.2041 -0.8745 -0.8656 0.3025 0.3093 0.6979 0.7032 0.7487 0.7570 1.3314 1.3381 2.0522 2.0644 2.5198 2.5280 2.7026 2.7103 12.1316 12.1352 12.3224 12.3387 13.0004 13.0023 13.9937 14.0115 k = 0.0000 0.0000 0.4461 ( 2355 PWs) bands (ev): -18.0530 -18.0529 -15.9550 -15.9546 -15.2204 -15.2188 -15.0726 -15.0708 -7.0968 -7.0966 -5.0143 -5.0114 -3.6607 -3.6541 -3.1963 -3.1874 -0.8838 -0.8747 0.2556 0.2633 0.6662 0.6718 0.7430 0.7478 1.3415 1.3479 2.0781 2.0907 2.5147 2.5232 2.7053 2.7131 12.1973 12.2017 12.3625 12.3778 12.9819 12.9839 14.0193 14.0374 k = 0.0000 0.0000 0.4605 ( 2349 PWs) bands (ev): -18.0250 -18.0250 -15.9953 -15.9949 -15.2231 -15.2214 -15.0782 -15.0765 -7.0406 -7.0404 -5.0512 -5.0485 -3.6276 -3.6208 -3.1809 -3.1719 -0.8915 -0.8821 0.2091 0.2177 0.6308 0.6375 0.7382 0.7412 1.3544 1.3603 2.1029 2.1158 2.5097 2.5186 2.7076 2.7154 12.2566 12.2621 12.4067 12.4201 12.9655 12.9676 14.0438 14.0620 k = 0.0000 0.0000 0.4749 ( 2353 PWs) bands (ev): -17.9968 -17.9967 -16.0355 -16.0351 -15.2256 -15.2240 -15.0837 -15.0820 -6.9838 -6.9836 -5.0890 -5.0864 -3.5947 -3.5877 -3.1665 -3.1574 -0.8974 -0.8879 0.1628 0.1723 0.5956 0.6032 0.7316 0.7337 1.3697 1.3752 2.1263 2.1395 2.5051 2.5143 2.7094 2.7173 12.3085 12.3154 12.4551 12.4660 12.9512 12.9535 14.0663 14.0846 k = 0.0000 0.0000 0.4893 ( 2353 PWs) bands (ev): -17.9683 -17.9682 -16.0755 -16.0751 -15.2280 -15.2264 -15.0891 -15.0874 -6.9265 -6.9264 -5.1277 -5.1251 -3.5622 -3.5550 -3.1534 -3.1442 -0.9016 -0.8918 0.1167 0.1270 0.5618 0.5702 0.7228 0.7244 1.3874 1.3924 2.1480 2.1615 2.5011 2.5106 2.7108 2.7187 12.3535 12.3621 12.5068 12.5152 12.9393 12.9418 14.0864 14.1047 k = 0.0000 0.0000 0.5037 ( 2353 PWs) bands (ev): -17.9397 -17.9396 -16.1150 -16.1146 -15.2303 -15.2287 -15.0943 -15.0926 -6.8689 -6.8687 -5.1672 -5.1648 -3.5301 -3.5227 -3.1416 -3.1323 -0.9037 -0.8937 0.0708 0.0819 0.5301 0.5391 0.7117 0.7131 1.4070 1.4116 2.1676 2.1814 2.4980 2.5077 2.7116 2.7196 12.3935 12.4033 12.5597 12.5658 12.9297 12.9324 14.1035 14.1217 k = 0.0000 0.0000 0.5180 ( 2345 PWs) bands (ev): -17.9112 -17.9111 -16.1540 -16.1537 -15.2325 -15.2309 -15.0994 -15.0977 -6.8109 -6.8107 -5.2076 -5.2053 -3.4986 -3.4911 -3.1311 -3.1217 -0.9038 -0.8936 0.0251 0.0368 0.5007 0.5102 0.6986 0.7000 1.4282 1.4325 2.1849 2.1987 2.4962 2.5059 2.7120 2.7199 12.4298 12.4406 12.6118 12.6161 12.9226 12.9256 14.1170 14.1350 k = 0.0000 0.0000 0.5324 ( 2347 PWs) bands (ev): -17.8828 -17.8827 -16.1923 -16.1920 -15.2345 -15.2330 -15.1042 -15.1026 -6.7526 -6.7524 -5.2489 -5.2467 -3.4678 -3.4601 -3.1220 -3.1126 -0.9017 -0.8913 -0.0206 -0.0083 0.4739 0.4839 0.6837 0.6853 1.4508 1.4548 2.1995 2.2132 2.4960 2.5056 2.7117 2.7196 12.4637 12.4750 12.6615 12.6645 12.9180 12.9212 14.1264 14.1441 k = 0.0000 0.0000 0.5468 ( 2349 PWs) bands (ev): -17.8547 -17.8547 -16.2298 -16.2295 -15.2364 -15.2349 -15.1088 -15.1072 -6.6942 -6.6941 -5.2911 -5.2890 -3.4378 -3.4300 -3.1143 -3.1049 -0.8973 -0.8867 -0.0663 -0.0535 0.4500 0.4603 0.6672 0.6692 1.4744 1.4781 2.2111 2.2244 2.4978 2.5070 2.7109 2.7188 12.4958 12.5072 12.7079 12.7098 12.9160 12.9195 14.1313 14.1486 k = 0.0000 0.0000 0.5612 ( 2336 PWs) bands (ev): -17.8271 -17.8270 -16.2662 -16.2659 -15.2381 -15.2367 -15.1131 -15.1117 -6.6358 -6.6356 -5.3342 -5.3322 -3.4087 -3.4007 -3.1081 -3.0986 -0.8906 -0.8798 -0.1119 -0.0987 0.4292 0.4396 0.6497 0.6519 1.4986 1.5020 2.2194 2.2321 2.5018 2.5104 2.7095 2.7172 12.5263 12.5376 12.7504 12.7514 12.9165 12.9203 14.1314 14.1482 k = 0.0000 0.0000 0.5756 ( 2340 PWs) bands (ev): -17.8002 -17.8001 -16.3013 -16.3010 -15.2397 -15.2384 -15.1172 -15.1158 -6.5774 -6.5772 -5.3782 -5.3763 -3.3806 -3.3725 -3.1034 -3.0939 -0.8815 -0.8705 -0.1573 -0.1439 0.4114 0.4218 0.6312 0.6337 1.5231 1.5262 2.2245 2.2363 2.5080 2.5159 2.7073 2.7150 12.5554 12.5663 12.7884 12.7887 12.9196 12.9237 14.1266 14.1428 k = 0.0000 0.0000 0.5900 ( 2344 PWs) bands (ev): -17.7741 -17.7740 -16.3348 -16.3346 -15.2411 -15.2399 -15.1210 -15.1197 -6.5191 -6.5188 -5.4230 -5.4212 -3.3536 -3.3453 -3.1002 -3.0907 -0.8699 -0.8588 -0.2027 -0.1890 0.3968 0.4071 0.6120 0.6150 1.5475 1.5504 2.2265 2.2372 2.5163 2.5233 2.7045 2.7121 12.5829 12.5934 12.8215 12.8217 12.9252 12.9295 14.1170 14.1324 k = 0.0000 0.0000 0.6044 ( 2344 PWs) bands (ev): -17.7492 -17.7491 -16.3667 -16.3664 -15.2424 -15.2412 -15.1245 -15.1233 -6.4610 -6.4608 -5.4686 -5.4670 -3.3277 -3.3193 -3.0985 -3.0890 -0.8559 -0.8446 -0.2477 -0.2339 0.3853 0.3955 0.5926 0.5958 1.5715 1.5742 2.2258 2.2354 2.5263 2.5324 2.7010 2.7085 12.6088 12.6186 12.8499 12.8505 12.9331 12.9375 14.1032 14.1177 k = 0.0000 0.0000 0.6188 ( 2336 PWs) bands (ev): -17.7256 -17.7255 -16.3964 -16.3962 -15.2435 -15.2425 -15.1277 -15.1266 -6.4034 -6.4030 -5.5150 -5.5135 -3.3030 -3.2945 -3.0984 -3.0889 -0.8394 -0.8279 -0.2923 -0.2785 0.3768 0.3867 0.5731 0.5766 1.5947 1.5972 2.2229 2.2312 2.5376 2.5430 2.6968 2.7041 12.6328 12.6418 12.8738 12.8747 12.9431 12.9476 14.0859 14.0993 k = 0.0000 0.0000 0.6332 ( 2336 PWs) bands (ev): -17.7037 -17.7036 -16.4238 -16.4236 -15.2445 -15.2436 -15.1306 -15.1296 -6.3462 -6.3459 -5.5620 -5.5606 -3.2796 -3.2710 -3.0998 -3.0903 -0.8205 -0.8088 -0.3365 -0.3227 0.3712 0.3807 0.5538 0.5576 1.6167 1.6190 2.2183 2.2255 2.5498 2.5546 2.6919 2.6990 12.6547 12.6628 12.8934 12.8946 12.9547 12.9591 14.0661 14.0783 k = 0.0000 0.0000 0.6476 ( 2336 PWs) bands (ev): -17.6838 -17.6837 -16.4485 -16.4483 -15.2453 -15.2445 -15.1330 -15.1322 -6.2898 -6.2894 -5.6096 -5.6082 -3.2575 -3.2488 -3.1027 -3.0933 -0.7992 -0.7873 -0.3799 -0.3662 0.3683 0.3774 0.5350 0.5391 1.6372 1.6392 2.2127 2.2187 2.5625 2.5668 2.6862 2.6931 12.6743 12.6814 12.9092 12.9105 12.9672 12.9714 14.0451 14.0560 k = 0.0000 0.0000 0.6620 ( 2340 PWs) bands (ev): -17.6662 -17.6661 -16.4702 -16.4700 -15.2460 -15.2453 -15.1352 -15.1344 -6.2344 -6.2340 -5.6574 -5.6561 -3.2369 -3.2281 -3.1071 -3.0977 -0.7755 -0.7635 -0.4224 -0.4089 0.3679 0.3763 0.5172 0.5213 1.6557 1.6575 2.2066 2.2115 2.5753 2.5795 2.6797 2.6864 12.6914 12.6975 12.9215 12.9229 12.9800 12.9839 14.0242 14.0336 k = 0.0000 0.0000 0.6763 ( 2340 PWs) bands (ev): -17.6512 -17.6512 -16.4885 -16.4884 -15.2466 -15.2460 -15.1369 -15.1363 -6.1806 -6.1801 -5.7049 -5.7038 -3.2176 -3.2089 -3.1129 -3.1037 -0.7496 -0.7376 -0.4638 -0.4505 0.3696 0.3772 0.5007 0.5048 1.6717 1.6732 2.2006 2.2045 2.5879 2.5922 2.6725 2.6789 12.7059 12.7109 12.9308 12.9321 12.9922 12.9957 14.0049 14.0127 k = 0.0000 0.0000 0.6907 ( 2340 PWs) bands (ev): -17.6392 -17.6392 -16.5031 -16.5030 -15.2470 -15.2465 -15.1382 -15.1378 -6.1292 -6.1287 -5.7513 -5.7503 -3.1999 -3.1912 -3.1202 -3.1111 -0.7218 -0.7097 -0.5038 -0.4907 0.3729 0.3794 0.4862 0.4901 1.6849 1.6860 2.1954 2.1983 2.6003 2.6047 2.6646 2.6707 12.7176 12.7214 12.9375 12.9387 13.0031 13.0059 13.9885 13.9946 k = 0.0000 0.0000 0.7051 ( 2340 PWs) bands (ev): -17.6304 -17.6303 -16.5138 -16.5137 -15.2472 -15.2469 -15.1392 -15.1389 -6.0825 -6.0821 -5.7944 -5.7936 -3.1838 -3.1754 -3.1284 -3.1198 -0.6924 -0.6805 -0.5416 -0.5291 0.3771 0.3820 0.4747 0.4779 1.6947 1.6954 2.1914 2.1933 2.6122 2.6167 2.6560 2.6618 12.7263 12.7289 12.9420 12.9429 13.0117 13.0138 13.9762 13.9803 k = 0.0000 0.0000 0.7195 ( 2340 PWs) bands (ev): -17.6250 -17.6250 -16.5202 -16.5202 -15.2474 -15.2472 -15.1397 -15.1395 -6.0458 -6.0455 -5.8288 -5.8283 -3.1698 -3.1628 -3.1365 -3.1293 -0.6627 -0.6524 -0.5748 -0.5641 0.3811 0.3838 0.4673 0.4692 1.7008 1.7012 2.1890 2.1899 2.6232 2.6276 2.6475 2.6524 12.7318 12.7331 12.9447 12.9451 13.0175 13.0185 13.9689 13.9709 k = 0.0000 0.0000 0.7339 ( 2336 PWs) bands (ev): -17.6232 -17.6232 -16.5224 -16.5224 -15.2473 -15.2473 -15.1398 -15.1398 -6.0304 -6.0304 -5.8430 -5.8430 -3.1601 -3.1601 -3.1377 -3.1377 -0.6409 -0.6409 -0.5879 -0.5879 0.3836 0.3836 0.4654 0.4654 1.7030 1.7030 2.1885 2.1885 2.6316 2.6316 2.6444 2.6444 12.7341 12.7341 12.9457 12.9457 13.0198 13.0198 13.9670 13.9670 k = 0.0000 0.0000 0.7339 ( 2336 PWs) bands (ev): -17.6232 -17.6232 -16.5224 -16.5224 -15.2473 -15.2473 -15.1398 -15.1398 -6.0304 -6.0304 -5.8430 -5.8430 -3.1601 -3.1601 -3.1377 -3.1377 -0.6409 -0.6409 -0.5879 -0.5879 0.3836 0.3836 0.4654 0.4654 1.7030 1.7030 2.1885 2.1885 2.6316 2.6316 2.6444 2.6444 12.7341 12.7341 12.9457 12.9457 13.0198 13.0198 13.9670 13.9670 k =-0.0098 0.0106 0.7339 ( 2340 PWs) bands (ev): -17.6232 -17.6232 -16.5225 -16.5222 -15.2474 -15.2474 -15.1401 -15.1398 -6.0298 -6.0298 -5.8426 -5.8422 -3.1613 -3.1596 -3.1389 -3.1373 -0.6428 -0.6403 -0.5890 -0.5866 0.3832 0.3842 0.4654 0.4660 1.7030 1.7032 2.1888 2.1890 2.6247 2.6290 2.6451 2.6499 12.7335 12.7345 12.9452 12.9456 13.0188 13.0202 13.9667 13.9672 k =-0.0197 0.0212 0.7339 ( 2342 PWs) bands (ev): -17.6232 -17.6232 -16.5224 -16.5219 -15.2475 -15.2475 -15.1407 -15.1401 -6.0281 -6.0279 -5.8410 -5.8401 -3.1635 -3.1600 -3.1407 -3.1376 -0.6458 -0.6411 -0.5899 -0.5853 0.3831 0.3849 0.4661 0.4672 1.7032 1.7036 2.1901 2.1906 2.6144 2.6191 2.6498 2.6554 12.7325 12.7345 12.9444 12.9452 13.0173 13.0199 13.9661 13.9672 k =-0.0295 0.0317 0.7339 ( 2342 PWs) bands (ev): -17.6233 -17.6233 -16.5221 -16.5215 -15.2477 -15.2476 -15.1415 -15.1406 -6.0250 -6.0248 -5.8382 -5.8368 -3.1664 -3.1613 -3.1432 -3.1387 -0.6499 -0.6432 -0.5905 -0.5840 0.3832 0.3859 0.4675 0.4691 1.7036 1.7042 2.1924 2.1931 2.6021 2.6067 2.6537 2.6598 12.7312 12.7341 12.9431 12.9442 13.0153 13.0193 13.9653 13.9670 k =-0.0394 0.0423 0.7339 ( 2342 PWs) bands (ev): -17.6234 -17.6234 -16.5218 -16.5209 -15.2479 -15.2478 -15.1426 -15.1414 -6.0209 -6.0205 -5.8341 -5.8323 -3.1701 -3.1636 -3.1463 -3.1405 -0.6547 -0.6465 -0.5909 -0.5830 0.3835 0.3871 0.4694 0.4715 1.7041 1.7049 2.1956 2.1964 2.5880 2.5924 2.6563 2.6626 12.7293 12.7332 12.9414 12.9426 13.0133 13.0184 13.9641 13.9663 k =-0.0492 0.0529 0.7339 ( 2346 PWs) bands (ev): -17.6236 -17.6236 -16.5213 -16.5202 -15.2482 -15.2481 -15.1440 -15.1424 -6.0155 -6.0151 -5.8289 -5.8266 -3.1745 -3.1668 -3.1499 -3.1430 -0.6603 -0.6508 -0.5913 -0.5821 0.3840 0.3884 0.4718 0.4744 1.7047 1.7057 2.1996 2.2006 2.5722 2.5763 2.6576 2.6641 12.7268 12.7316 12.9390 12.9402 13.0114 13.0177 13.9625 13.9652 k =-0.0591 0.0635 0.7339 ( 2346 PWs) bands (ev): -17.6238 -17.6238 -16.5206 -16.5193 -15.2485 -15.2484 -15.1456 -15.1437 -6.0090 -6.0085 -5.8225 -5.8198 -3.1797 -3.1710 -3.1540 -3.1463 -0.6664 -0.6559 -0.5916 -0.5815 0.3849 0.3900 0.4746 0.4776 1.7053 1.7066 2.2045 2.2055 2.5547 2.5584 2.6575 2.6643 12.7236 12.7290 12.9358 12.9370 13.0104 13.0176 13.9604 13.9635 k =-0.0689 0.0740 0.7339 ( 2346 PWs) bands (ev): -17.6240 -17.6240 -16.5199 -16.5183 -15.2489 -15.2488 -15.1474 -15.1452 -6.0014 -6.0008 -5.8150 -5.8118 -3.1856 -3.1762 -3.1584 -3.1502 -0.6728 -0.6616 -0.5919 -0.5811 0.3859 0.3917 0.4778 0.4812 1.7059 1.7074 2.2101 2.2111 2.5356 2.5390 2.6562 2.6632 12.7194 12.7255 12.9315 12.9327 13.0106 13.0186 13.9575 13.9611 k =-0.0787 0.0846 0.7339 ( 2346 PWs) bands (ev): -17.6243 -17.6242 -16.5190 -16.5173 -15.2493 -15.2492 -15.1495 -15.1470 -5.9927 -5.9921 -5.8064 -5.8028 -3.1922 -3.1823 -3.1633 -3.1547 -0.6796 -0.6678 -0.5922 -0.5809 0.3872 0.3936 0.4813 0.4851 1.7064 1.7080 2.2162 2.2172 2.5151 2.5180 2.6537 2.6610 12.7142 12.7207 12.9257 12.9273 13.0125 13.0211 13.9538 13.9578 k =-0.0886 0.0952 0.7339 ( 2346 PWs) bands (ev): -17.6246 -17.6245 -16.5180 -16.5161 -15.2498 -15.2496 -15.1517 -15.1490 -5.9831 -5.9823 -5.7967 -5.7927 -3.1994 -3.1893 -3.1685 -3.1598 -0.6864 -0.6741 -0.5927 -0.5809 0.3888 0.3957 0.4850 0.4891 1.7066 1.7084 2.2228 2.2236 2.4934 2.4956 2.6502 2.6578 12.7079 12.7148 12.9183 12.9207 13.0165 13.0255 13.9491 13.9535 k =-0.0984 0.1058 0.7339 ( 2330 PWs) bands (ev): -17.6249 -17.6248 -16.5169 -16.5148 -15.2503 -15.2501 -15.1542 -15.1512 -5.9724 -5.9716 -5.7861 -5.7817 -3.2072 -3.1970 -3.1740 -3.1655 -0.6932 -0.6806 -0.5930 -0.5810 0.3906 0.3979 0.4887 0.4931 1.7064 1.7085 2.2295 2.2300 2.4706 2.4721 2.6458 2.6536 12.7006 12.7077 12.9094 12.9127 13.0227 13.0319 13.9434 13.9480 k =-0.1083 0.1163 0.7339 ( 2334 PWs) bands (ev): -17.6252 -17.6252 -16.5157 -16.5134 -15.2508 -15.2506 -15.1569 -15.1536 -5.9610 -5.9601 -5.7745 -5.7697 -3.2155 -3.2055 -3.1800 -3.1717 -0.7000 -0.6870 -0.5934 -0.5811 0.3925 0.4003 0.4925 0.4971 1.7057 1.7080 2.2355 2.2363 2.4473 2.4479 2.6407 2.6487 12.6923 12.6994 12.8991 12.9033 13.0310 13.0403 13.9364 13.9413 k =-0.1181 0.1269 0.7339 ( 2334 PWs) bands (ev): -17.6256 -17.6256 -16.5144 -16.5119 -15.2514 -15.2511 -15.1597 -15.1562 -5.9487 -5.9477 -5.7621 -5.7569 -3.2243 -3.2144 -3.1863 -3.1784 -0.7065 -0.6933 -0.5936 -0.5811 0.3946 0.4027 0.4962 0.5011 1.7043 1.7068 2.2398 2.2417 2.4234 2.4248 2.6349 2.6432 12.6832 12.6903 12.8877 12.8928 13.0413 13.0507 13.9281 13.9332 k =-0.1280 0.1375 0.7339 ( 2334 PWs) bands (ev): -17.6261 -17.6260 -16.5130 -16.5103 -15.2519 -15.2517 -15.1627 -15.1590 -5.9356 -5.9346 -5.7489 -5.7433 -3.2335 -3.2239 -3.1930 -3.1854 -0.7126 -0.6993 -0.5936 -0.5810 0.3968 0.4052 0.4998 0.5049 1.7021 1.7048 2.2411 2.2447 2.4005 2.4038 2.6287 2.6373 12.6734 12.6803 12.8753 12.8811 13.0534 13.0627 13.9184 13.9237 k =-0.1378 0.1481 0.7339 ( 2332 PWs) bands (ev): -17.6266 -17.6265 -16.5115 -16.5087 -15.2525 -15.2522 -15.1659 -15.1619 -5.9219 -5.9208 -5.7349 -5.7290 -3.2431 -3.2337 -3.2000 -3.1928 -0.7183 -0.7048 -0.5934 -0.5806 0.3990 0.4077 0.5032 0.5084 1.6988 1.7018 2.2373 2.2430 2.3812 2.3869 2.6223 2.6311 12.6631 12.6698 12.8621 12.8686 13.0671 13.0762 13.9072 13.9128 k =-0.1476 0.1586 0.7339 ( 2334 PWs) bands (ev): -17.6271 -17.6270 -16.5100 -16.5070 -15.2530 -15.2527 -15.1692 -15.1650 -5.9076 -5.9064 -5.7203 -5.7141 -3.2529 -3.2438 -3.2073 -3.2005 -0.7235 -0.7098 -0.5927 -0.5798 0.4013 0.4102 0.5063 0.5117 1.6943 1.6975 2.2259 2.2336 2.3685 2.3764 2.6158 2.6249 12.6525 12.6590 12.8483 12.8554 13.0820 13.0910 13.8946 13.9003 k =-0.1575 0.1692 0.7339 ( 2326 PWs) bands (ev): -17.6276 -17.6276 -16.5084 -16.5052 -15.2535 -15.2532 -15.1725 -15.1682 -5.8929 -5.8916 -5.7052 -5.6985 -3.2628 -3.2541 -3.2148 -3.2085 -0.7280 -0.7142 -0.5915 -0.5786 0.4036 0.4127 0.5092 0.5147 1.6884 1.6918 2.2062 2.2150 2.3640 2.3732 2.6095 2.6188 12.6418 12.6481 12.8340 12.8416 13.0981 13.1068 13.8805 13.8864 k =-0.1673 0.1798 0.7339 ( 2326 PWs) bands (ev): -17.6282 -17.6282 -16.5067 -16.5034 -15.2540 -15.2537 -15.1760 -15.1715 -5.8777 -5.8764 -5.6895 -5.6826 -3.2729 -3.2645 -3.2226 -3.2167 -0.7317 -0.7179 -0.5898 -0.5768 0.4059 0.4151 0.5118 0.5173 1.6809 1.6845 2.1792 2.1882 2.3665 2.3760 2.6035 2.6130 12.6312 12.6373 12.8194 12.8275 13.1148 13.1234 13.8650 13.8710 k =-0.1772 0.1904 0.7339 ( 2318 PWs) bands (ev): -17.6289 -17.6288 -16.5050 -16.5016 -15.2545 -15.2542 -15.1795 -15.1748 -5.8623 -5.8609 -5.6734 -5.6662 -3.2829 -3.2748 -3.2306 -3.2250 -0.7346 -0.7207 -0.5874 -0.5744 0.4081 0.4173 0.5140 0.5196 1.6716 1.6754 2.1468 2.1556 2.3737 2.3831 2.5981 2.6077 12.6210 12.6268 12.8047 12.8132 13.1321 13.1404 13.8480 13.8541 k =-0.1870 0.2009 0.7339 ( 2322 PWs) bands (ev): -17.6296 -17.6295 -16.5033 -16.4997 -15.2550 -15.2546 -15.1831 -15.1783 -5.8466 -5.8451 -5.6570 -5.6495 -3.2929 -3.2850 -3.2386 -3.2333 -0.7366 -0.7226 -0.5843 -0.5712 0.4102 0.4195 0.5158 0.5215 1.6603 1.6644 2.1105 2.1189 2.3838 2.3930 2.5933 2.6031 12.6111 12.6167 12.7900 12.7989 13.1496 13.1577 13.8295 13.8358 k =-0.1969 0.2115 0.7339 ( 2326 PWs) bands (ev): -17.6303 -17.6302 -16.5015 -16.4979 -15.2554 -15.2550 -15.1867 -15.1817 -5.8308 -5.8293 -5.6404 -5.6326 -3.3026 -3.2951 -3.2467 -3.2417 -0.7376 -0.7236 -0.5803 -0.5672 0.4122 0.4215 0.5173 0.5229 1.6469 1.6512 2.0712 2.0793 2.3958 2.4047 2.5894 2.5993 12.6019 12.6073 12.7755 12.7847 13.1671 13.1750 13.8098 13.8162 k =-0.2067 0.2221 0.7339 ( 2324 PWs) bands (ev): -17.6310 -17.6309 -16.4997 -16.4960 -15.2558 -15.2554 -15.1903 -15.1853 -5.8151 -5.8135 -5.6236 -5.6156 -3.3121 -3.3049 -3.2549 -3.2501 -0.7376 -0.7236 -0.5754 -0.5624 0.4140 0.4233 0.5183 0.5239 1.6313 1.6357 2.0296 2.0374 2.4091 2.4177 2.5864 2.5964 12.5935 12.5987 12.7614 12.7708 13.1842 13.1919 13.7888 13.7952 k =-0.2166 0.2327 0.7339 ( 2324 PWs) bands (ev): -17.6318 -17.6317 -16.4979 -16.4941 -15.2561 -15.2557 -15.1939 -15.1888 -5.7994 -5.7977 -5.6068 -5.5985 -3.3212 -3.3142 -3.2629 -3.2583 -0.7364 -0.7224 -0.5696 -0.5565 0.4157 0.4249 0.5190 0.5245 1.6133 1.6179 1.9861 1.9936 2.4231 2.4315 2.5845 2.5946 12.5860 12.5910 12.7477 12.7574 13.2008 13.2083 13.7666 13.7731 k =-0.2166 0.2327 0.7339 ( 2324 PWs) bands (ev): -17.6318 -17.6317 -16.4979 -16.4941 -15.2561 -15.2557 -15.1939 -15.1888 -5.7994 -5.7977 -5.6068 -5.5985 -3.3212 -3.3142 -3.2629 -3.2583 -0.7364 -0.7224 -0.5696 -0.5565 0.4157 0.4249 0.5190 0.5245 1.6133 1.6179 1.9861 1.9936 2.4231 2.4315 2.5845 2.5946 12.5860 12.5910 12.7477 12.7574 13.2008 13.2083 13.7666 13.7731 k =-0.2233 0.2399 0.7240 ( 2325 PWs) bands (ev): -17.6328 -17.6327 -16.4962 -16.4924 -15.2542 -15.2537 -15.1984 -15.1932 -5.7991 -5.7974 -5.5841 -5.5759 -3.3268 -3.3225 -3.2689 -3.2648 -0.7463 -0.7325 -0.5525 -0.5393 0.4294 0.4376 0.5065 0.5121 1.5937 1.5986 1.9627 1.9700 2.4353 2.4440 2.5804 2.5908 12.5800 12.5853 12.7264 12.7355 13.2145 13.2218 13.7616 13.7687 k =-0.2301 0.2472 0.7141 ( 2327 PWs) bands (ev): -17.6346 -17.6346 -16.4936 -16.4897 -15.2520 -15.2515 -15.2027 -15.1976 -5.8080 -5.8061 -5.5526 -5.5447 -3.3393 -3.3353 -3.2713 -3.2651 -0.7566 -0.7433 -0.5330 -0.5199 0.4424 0.4486 0.4956 0.5022 1.5735 1.5785 1.9383 1.9455 2.4465 2.4557 2.5772 2.5878 12.5685 12.5744 12.7094 12.7178 13.2291 13.2360 13.7582 13.7658 k =-0.2368 0.2544 0.7042 ( 2325 PWs) bands (ev): -17.6372 -17.6372 -16.4901 -16.4862 -15.2496 -15.2491 -15.2070 -15.2018 -5.8222 -5.8199 -5.5164 -5.5087 -3.3562 -3.3514 -3.2704 -3.2624 -0.7667 -0.7539 -0.5117 -0.4989 0.4495 0.4542 0.4901 0.4998 1.5529 1.5580 1.9130 1.9201 2.4564 2.4662 2.5751 2.5861 12.5516 12.5582 12.6972 12.7049 13.2441 13.2507 13.7563 13.7642 k =-0.2435 0.2617 0.6943 ( 2321 PWs) bands (ev): -17.6405 -17.6404 -16.4859 -16.4820 -15.2472 -15.2465 -15.2111 -15.2060 -5.8391 -5.8365 -5.4779 -5.4704 -3.3751 -3.3698 -3.2676 -3.2584 -0.7764 -0.7642 -0.4890 -0.4765 0.4446 0.4501 0.4965 0.5082 1.5321 1.5373 1.8869 1.8940 2.4648 2.4752 2.5743 2.5855 12.5304 12.5376 12.6891 12.6964 13.2595 13.2657 13.7555 13.7637 k =-0.2503 0.2689 0.6844 ( 2325 PWs) bands (ev): -17.6442 -17.6441 -16.4812 -16.4773 -15.2446 -15.2439 -15.2151 -15.2101 -5.8572 -5.8544 -5.4386 -5.4313 -3.3950 -3.3896 -3.2639 -3.2541 -0.7856 -0.7739 -0.4653 -0.4532 0.4330 0.4384 0.5115 0.5232 1.5113 1.5166 1.8603 1.8674 2.4714 2.4824 2.5750 2.5862 12.5064 12.5142 12.6841 12.6911 13.2749 13.2808 13.7556 13.7640 k =-0.2570 0.2762 0.6745 ( 2327 PWs) bands (ev): -17.6483 -17.6482 -16.4760 -16.4721 -15.2420 -15.2412 -15.2188 -15.2140 -5.8757 -5.8728 -5.3995 -5.3922 -3.4154 -3.4100 -3.2597 -3.2495 -0.7940 -0.7829 -0.4407 -0.4290 0.4188 0.4239 0.5297 0.5409 1.4908 1.4962 1.8332 1.8402 2.4762 2.4877 2.5771 2.5882 12.4811 12.4893 12.6810 12.6880 13.2903 13.2958 13.7563 13.7648 k =-0.2638 0.2834 0.6646 ( 2329 PWs) bands (ev): -17.6527 -17.6526 -16.4706 -16.4667 -15.2395 -15.2384 -15.2222 -15.2177 -5.8942 -5.8911 -5.3610 -5.3538 -3.4361 -3.4308 -3.2554 -3.2449 -0.8017 -0.7911 -0.4155 -0.4042 0.4033 0.4080 0.5492 0.5601 1.4709 1.4762 1.8057 1.8128 2.4795 2.4911 2.5805 2.5912 12.4556 12.4640 12.6792 12.6863 13.3055 13.3106 13.7573 13.7659 k =-0.2705 0.2907 0.6547 ( 2329 PWs) bands (ev): -17.6572 -17.6572 -16.4651 -16.4612 -15.2377 -15.2358 -15.2250 -15.2210 -5.9122 -5.9090 -5.3235 -5.3164 -3.4567 -3.4516 -3.2512 -3.2404 -0.8087 -0.7985 -0.3898 -0.3789 0.3869 0.3912 0.5696 0.5801 1.4517 1.4571 1.7780 1.7852 2.4814 2.4930 2.5850 2.5951 12.4305 12.4391 12.6783 12.6856 13.3204 13.3252 13.7584 13.7669 k =-0.2773 0.2979 0.6448 ( 2333 PWs) bands (ev): -17.6618 -17.6618 -16.4595 -16.4556 -15.2372 -15.2336 -15.2267 -15.2232 -5.9295 -5.9263 -5.2875 -5.2804 -3.4770 -3.4722 -3.2470 -3.2360 -0.8149 -0.8052 -0.3638 -0.3534 0.3697 0.3736 0.5904 0.6007 1.4336 1.4388 1.7503 1.7575 2.4822 2.4936 2.5901 2.5994 12.4064 12.4151 12.6781 12.6855 13.3349 13.3394 13.7593 13.7677 k =-0.2840 0.3052 0.6348 ( 2337 PWs) bands (ev): -17.6664 -17.6663 -16.4539 -16.4500 -15.2385 -15.2332 -15.2267 -15.2232 -5.9460 -5.9427 -5.2531 -5.2461 -3.4968 -3.4924 -3.2430 -3.2319 -0.8203 -0.8110 -0.3377 -0.3276 0.3518 0.3553 0.6115 0.6216 1.4166 1.4218 1.7227 1.7299 2.4822 2.4933 2.5956 2.6040 12.3837 12.3925 12.6784 12.6860 13.3490 13.3532 13.7597 13.7680 k =-0.2908 0.3124 0.6249 ( 2334 PWs) bands (ev): -17.6708 -17.6708 -16.4485 -16.4447 -15.2409 -15.2352 -15.2247 -15.2214 -5.9614 -5.9581 -5.2207 -5.2138 -3.5159 -3.5119 -3.2392 -3.2280 -0.8249 -0.8160 -0.3115 -0.3020 0.3333 0.3364 0.6326 0.6425 1.4011 1.4062 1.6953 1.7026 2.4816 2.4924 2.6010 2.6086 12.3625 12.3714 12.6791 12.6870 13.3625 13.3665 13.7594 13.7676 k =-0.2975 0.3197 0.6150 ( 2336 PWs) bands (ev): -17.6751 -17.6750 -16.4434 -16.4396 -15.2436 -15.2381 -15.2220 -15.2188 -5.9757 -5.9723 -5.1905 -5.1836 -3.5340 -3.5305 -3.2356 -3.2243 -0.8288 -0.8202 -0.2857 -0.2766 0.3142 0.3168 0.6536 0.6633 1.3872 1.3922 1.6683 1.6758 2.4807 2.4911 2.6063 2.6131 12.3433 12.3521 12.6803 12.6883 13.3755 13.3793 13.7582 13.7662 k =-0.3043 0.3269 0.6051 ( 2336 PWs) bands (ev): -17.6790 -17.6790 -16.4386 -16.4348 -15.2465 -15.2411 -15.2192 -15.2160 -5.9887 -5.9853 -5.1627 -5.1560 -3.5509 -3.5479 -3.2323 -3.2209 -0.8319 -0.8237 -0.2603 -0.2518 0.2947 0.2968 0.6741 0.6837 1.3751 1.3800 1.6419 1.6495 2.4795 2.4897 2.6112 2.6172 12.3260 12.3348 12.6818 12.6901 13.3880 13.3915 13.7559 13.7637 k =-0.3110 0.3342 0.5952 ( 2328 PWs) bands (ev): -17.6827 -17.6826 -16.4343 -16.4304 -15.2493 -15.2440 -15.2164 -15.2132 -6.0003 -5.9969 -5.1377 -5.1310 -3.5664 -3.5639 -3.2292 -3.2179 -0.8344 -0.8264 -0.2358 -0.2278 0.2751 0.2765 0.6941 0.7035 1.3650 1.3698 1.6164 1.6242 2.4782 2.4881 2.6157 2.6210 12.3108 12.3197 12.6838 12.6922 13.3999 13.4033 13.7524 13.7599 k =-0.3178 0.3414 0.5853 ( 2328 PWs) bands (ev): -17.6859 -17.6859 -16.4303 -16.4265 -15.2521 -15.2469 -15.2137 -15.2103 -6.0105 -6.0071 -5.1156 -5.1091 -3.5802 -3.5783 -3.2265 -3.2151 -0.8361 -0.8283 -0.2125 -0.2052 0.2555 0.2562 0.7132 0.7225 1.3570 1.3617 1.5920 1.6000 2.4769 2.4864 2.6197 2.6243 12.2979 12.3067 12.6861 12.6946 13.4112 13.4145 13.7474 13.7547 k =-0.3245 0.3487 0.5754 ( 2326 PWs) bands (ev): -17.6888 -17.6888 -16.4269 -16.4231 -15.2547 -15.2497 -15.2110 -15.2076 -6.0191 -6.0157 -5.0967 -5.0903 -3.5922 -3.5908 -3.2241 -3.2128 -0.8371 -0.8295 -0.1909 -0.1843 0.2363 0.2365 0.7311 0.7403 1.3511 1.3557 1.5690 1.5772 2.4756 2.4848 2.6233 2.6272 12.2873 12.2961 12.6887 12.6974 13.4221 13.4252 13.7409 13.7479 k =-0.3313 0.3559 0.5655 ( 2324 PWs) bands (ev): -17.6912 -17.6911 -16.4240 -16.4202 -15.2571 -15.2523 -15.2086 -15.2050 -6.0261 -6.0227 -5.0813 -5.0749 -3.6023 -3.6011 -3.2221 -3.2107 -0.8374 -0.8300 -0.1716 -0.1660 0.2174 0.2185 0.7476 0.7566 1.3475 1.3521 1.5477 1.5561 2.4744 2.4832 2.6263 2.6297 12.2790 12.2878 12.6916 12.7005 13.4324 13.4355 13.7327 13.7394 k =-0.3380 0.3632 0.5556 ( 2324 PWs) bands (ev): -17.6931 -17.6930 -16.4217 -16.4179 -15.2594 -15.2548 -15.2062 -15.2025 -6.0315 -6.0281 -5.0694 -5.0631 -3.6102 -3.6090 -3.2205 -3.2091 -0.8370 -0.8298 -0.1556 -0.1509 0.2002 0.2024 0.7623 0.7711 1.3461 1.3508 1.5284 1.5371 2.4732 2.4818 2.6288 2.6317 12.2732 12.2818 12.6949 12.7038 13.4423 13.4454 13.7227 13.7292 k =-0.3448 0.3704 0.5457 ( 2324 PWs) bands (ev): -17.6944 -17.6944 -16.4200 -16.4163 -15.2616 -15.2571 -15.2041 -15.2002 -6.0352 -6.0318 -5.0613 -5.0551 -3.6160 -3.6143 -3.2192 -3.2078 -0.8360 -0.8289 -0.1437 -0.1402 0.1857 0.1892 0.7749 0.7835 1.3471 1.3518 1.5115 1.5205 2.4721 2.4804 2.6308 2.6333 12.2697 12.2783 12.6984 12.7075 13.4519 13.4550 13.7110 13.7171 k =-0.3515 0.3777 0.5358 ( 2323 PWs) bands (ev): -17.6953 -17.6952 -16.4190 -16.4152 -15.2635 -15.2592 -15.2022 -15.1981 -6.0372 -6.0338 -5.0570 -5.0509 -3.6194 -3.6170 -3.2182 -3.2069 -0.8343 -0.8274 -0.1371 -0.1346 0.1749 0.1799 0.7851 0.7935 1.3502 1.3550 1.4975 1.5068 2.4711 2.4792 2.6324 2.6345 12.2687 12.2772 12.7022 12.7114 13.4610 13.4642 13.6974 13.7033 k =-0.3583 0.3850 0.5259 ( 2325 PWs) bands (ev): -17.6956 -17.6955 -16.4185 -16.4148 -15.2653 -15.2612 -15.2004 -15.1962 -6.0375 -6.0340 -5.0566 -5.0505 -3.6202 -3.6172 -3.2177 -3.2065 -0.8320 -0.8251 -0.1368 -0.1349 0.1686 0.1751 0.7927 0.8008 1.3555 1.3603 1.4867 1.4962 2.4702 2.4780 2.6333 2.6354 12.2700 12.2784 12.7063 12.7155 13.4699 13.4732 13.6820 13.6875 k =-0.3583 0.3850 0.5259 ( 2325 PWs) bands (ev): -17.6956 -17.6955 -16.4185 -16.4148 -15.2653 -15.2612 -15.2004 -15.1962 -6.0375 -6.0340 -5.0566 -5.0505 -3.6202 -3.6172 -3.2177 -3.2065 -0.8320 -0.8251 -0.1368 -0.1349 0.1686 0.1751 0.7927 0.8008 1.3555 1.3603 1.4867 1.4962 2.4702 2.4780 2.6333 2.6354 12.2700 12.2784 12.7063 12.7155 13.4699 13.4732 13.6820 13.6875 k =-0.3514 0.3775 0.5158 ( 2321 PWs) bands (ev): -17.7051 -17.7051 -16.4077 -16.4038 -15.2649 -15.2607 -15.1956 -15.1912 -6.0843 -6.0808 -5.0274 -5.0212 -3.6428 -3.6396 -3.2095 -3.1981 -0.8490 -0.8421 -0.1522 -0.1504 0.1951 0.2014 0.8015 0.8098 1.3826 1.3873 1.5397 1.5491 2.4454 2.4534 2.6258 2.6278 12.2360 12.2447 12.7103 12.7194 13.5010 13.5042 13.7113 13.7169 k =-0.3445 0.3701 0.5057 ( 2331 PWs) bands (ev): -17.7158 -17.7158 -16.3954 -16.3915 -15.2643 -15.2600 -15.1905 -15.1860 -6.1324 -6.1289 -4.9980 -4.9917 -3.6658 -3.6624 -3.2019 -3.1903 -0.8637 -0.8568 -0.1654 -0.1638 0.2224 0.2285 0.8103 0.8188 1.4067 1.4113 1.5929 1.6020 2.4200 2.4282 2.6183 2.6204 12.2026 12.2116 12.7149 12.7240 13.5311 13.5341 13.7387 13.7444 k =-0.3376 0.3627 0.4955 ( 2335 PWs) bands (ev): -17.7277 -17.7277 -16.3817 -16.3777 -15.2634 -15.2591 -15.1853 -15.1807 -6.1815 -6.1781 -4.9687 -4.9623 -3.6892 -3.6857 -3.1948 -3.1831 -0.8762 -0.8692 -0.1764 -0.1750 0.2506 0.2564 0.8191 0.8278 1.4281 1.4327 1.6455 1.6544 2.3944 2.4027 2.6110 2.6131 12.1701 12.1793 12.7199 12.7290 13.5595 13.5623 13.7639 13.7696 k =-0.3307 0.3553 0.4854 ( 2329 PWs) bands (ev): -17.7407 -17.7407 -16.3664 -16.3625 -15.2623 -15.2579 -15.1799 -15.1752 -6.2316 -6.2282 -4.9396 -4.9331 -3.7129 -3.7093 -3.1883 -3.1765 -0.8865 -0.8794 -0.1850 -0.1838 0.2794 0.2850 0.8278 0.8368 1.4470 1.4516 1.6970 1.7057 2.3686 2.3770 2.6040 2.6060 12.1384 12.1479 12.7255 12.7344 13.5853 13.5880 13.7868 13.7926 k =-0.3238 0.3479 0.4753 ( 2325 PWs) bands (ev): -17.7549 -17.7549 -16.3497 -16.3458 -15.2610 -15.2566 -15.1744 -15.1695 -6.2826 -6.2792 -4.9107 -4.9042 -3.7368 -3.7331 -3.1825 -3.1706 -0.8946 -0.8874 -0.1910 -0.1901 0.3088 0.3143 0.8364 0.8456 1.4636 1.4683 1.7469 1.7554 2.3431 2.3515 2.5973 2.5993 12.1077 12.1175 12.7314 12.7402 13.6078 13.6103 13.8073 13.8132 k =-0.3169 0.3405 0.4652 ( 2329 PWs) bands (ev): -17.7702 -17.7702 -16.3315 -16.3276 -15.2594 -15.2550 -15.1687 -15.1637 -6.3342 -6.3309 -4.8824 -4.8758 -3.7610 -3.7571 -3.1775 -3.1655 -0.9007 -0.8934 -0.1944 -0.1937 0.3387 0.3440 0.8448 0.8542 1.4779 1.4826 1.7947 1.8030 2.3181 2.3265 2.5910 2.5929 12.0780 12.0881 12.7375 12.7462 13.6258 13.6281 13.8255 13.8315 k =-0.3100 0.3331 0.4551 ( 2331 PWs) bands (ev): -17.7866 -17.7865 -16.3119 -16.3079 -15.2577 -15.2532 -15.1629 -15.1578 -6.3866 -6.3833 -4.8546 -4.8480 -3.7852 -3.7812 -3.1732 -3.1613 -0.9048 -0.8974 -0.1951 -0.1945 0.3690 0.3742 0.8530 0.8627 1.4897 1.4947 1.8401 1.8481 2.2944 2.3026 2.5851 2.5871 12.0494 12.0597 12.7439 12.7525 13.6383 13.6406 13.8413 13.8473 k =-0.3032 0.3257 0.4450 ( 2335 PWs) bands (ev): -17.8040 -17.8039 -16.2908 -16.2868 -15.2557 -15.2513 -15.1570 -15.1517 -6.4394 -6.4363 -4.8275 -4.8208 -3.8095 -3.8054 -3.1698 -3.1579 -0.9071 -0.8996 -0.1928 -0.1924 0.3996 0.4046 0.8609 0.8708 1.4993 1.5044 1.8823 1.8898 2.2725 2.2804 2.5798 2.5817 12.0218 12.0325 12.7504 12.7588 13.6443 13.6465 13.8547 13.8607 k =-0.2963 0.3183 0.4349 ( 2337 PWs) bands (ev): -17.8224 -17.8223 -16.2682 -16.2643 -15.2536 -15.2491 -15.1509 -15.1456 -6.4928 -6.4897 -4.8011 -4.7944 -3.8338 -3.8296 -3.1674 -3.1554 -0.9076 -0.9000 -0.1875 -0.1871 0.4304 0.4353 0.8685 0.8787 1.5065 1.5118 1.9204 1.9272 2.2536 2.2608 2.5752 2.5770 11.9953 12.0062 12.7570 12.7654 13.6428 13.6448 13.8659 13.8718 k =-0.2894 0.3109 0.4247 ( 2337 PWs) bands (ev): -17.8416 -17.8415 -16.2443 -16.2404 -15.2512 -15.2468 -15.1447 -15.1393 -6.5465 -6.5435 -4.7755 -4.7688 -3.8580 -3.8537 -3.1659 -3.1540 -0.9066 -0.8989 -0.1791 -0.1787 0.4611 0.4660 0.8757 0.8863 1.5114 1.5169 1.9530 1.9588 2.2390 2.2452 2.5713 2.5730 11.9697 11.9810 12.7637 12.7719 13.6328 13.6348 13.8748 13.8806 k =-0.2825 0.3035 0.4146 ( 2337 PWs) bands (ev): -17.8617 -17.8616 -16.2191 -16.2153 -15.2487 -15.2443 -15.1384 -15.1330 -6.6005 -6.5977 -4.7508 -4.7442 -3.8821 -3.8777 -3.1654 -3.1535 -0.9042 -0.8963 -0.1674 -0.1669 0.4918 0.4966 0.8826 0.8935 1.5140 1.5198 1.9786 1.9828 2.2306 2.2353 2.5682 2.5698 11.9451 11.9566 12.7705 12.7786 13.6139 13.6157 13.8817 13.8873 k =-0.2756 0.2961 0.4045 ( 2329 PWs) bands (ev): -17.8825 -17.8824 -16.1927 -16.1888 -15.2460 -15.2417 -15.1321 -15.1266 -6.6547 -6.6520 -4.7270 -4.7204 -3.9060 -3.9014 -3.1660 -3.1541 -0.9005 -0.8926 -0.1524 -0.1517 0.5221 0.5269 0.8891 0.9004 1.5146 1.5206 1.9953 1.9974 2.2303 2.2329 2.5661 2.5675 11.9213 11.9330 12.7774 12.7853 13.5856 13.5872 13.8868 13.8921 k =-0.2687 0.2887 0.3944 ( 2325 PWs) bands (ev): -17.9040 -17.9039 -16.1650 -16.1612 -15.2432 -15.2389 -15.1256 -15.1202 -6.7090 -6.7064 -4.7042 -4.6976 -3.9296 -3.9249 -3.1677 -3.1559 -0.8957 -0.8877 -0.1340 -0.1332 0.5518 0.5567 0.8953 0.9071 1.5131 1.5194 2.0018 2.0027 2.2380 2.2388 2.5650 2.5663 11.8982 11.9100 12.7843 12.7921 13.5480 13.5494 13.8901 13.8952 k =-0.2618 0.2813 0.3843 ( 2333 PWs) bands (ev): -17.9261 -17.9260 -16.1363 -16.1325 -15.2403 -15.2360 -15.1192 -15.1137 -6.7634 -6.7609 -4.6823 -4.6758 -3.9528 -3.9481 -3.1705 -3.1588 -0.8900 -0.8819 -0.1122 -0.1113 0.5806 0.5857 0.9013 0.9136 1.5098 1.5163 1.9985 2.0009 2.2513 2.2530 2.5650 2.5661 11.8755 11.8875 12.7914 12.7989 13.5013 13.5027 13.8921 13.8970 k =-0.2549 0.2739 0.3742 ( 2329 PWs) bands (ev): -17.9487 -17.9485 -16.1065 -16.1027 -15.2373 -15.2330 -15.1126 -15.1071 -6.8178 -6.8154 -4.6614 -4.6549 -3.9757 -3.9709 -3.1744 -3.1628 -0.8834 -0.8752 -0.0870 -0.0859 0.6081 0.6135 0.9074 0.9202 1.5049 1.5117 1.9892 1.9930 2.2689 2.2718 2.5662 2.5671 11.8532 11.8652 12.7987 12.8060 13.4464 13.4480 13.8929 13.8975 k =-0.2480 0.2665 0.3641 ( 2331 PWs) bands (ev): -17.9716 -17.9715 -16.0757 -16.0721 -15.2341 -15.2299 -15.1060 -15.1005 -6.8721 -6.8698 -4.6414 -4.6350 -3.9982 -3.9933 -3.1796 -3.1680 -0.8760 -0.8678 -0.0584 -0.0573 0.6339 0.6395 0.9139 0.9272 1.4987 1.5058 1.9763 1.9809 2.2888 2.2924 2.5686 2.5693 11.8308 11.8429 12.8062 12.8131 13.3842 13.3861 13.8927 13.8972 k =-0.2411 0.2591 0.3540 ( 2333 PWs) bands (ev): -17.9949 -17.9948 -16.0441 -16.0405 -15.2309 -15.2267 -15.0994 -15.0940 -6.9262 -6.9241 -4.6223 -4.6160 -4.0202 -4.0152 -3.1859 -3.1745 -0.8680 -0.8598 -0.0265 -0.0253 0.6573 0.6633 0.9212 0.9350 1.4915 1.4988 1.9612 1.9664 2.3093 2.3133 2.5721 2.5729 11.8082 11.8203 12.8139 12.8203 13.3161 13.3183 13.8917 13.8960 k =-0.2343 0.2517 0.3438 ( 2337 PWs) bands (ev): -18.0184 -18.0183 -16.0117 -16.0082 -15.2276 -15.2235 -15.0928 -15.0874 -6.9801 -6.9780 -4.6041 -4.5979 -4.0416 -4.0365 -3.1934 -3.1822 -0.8594 -0.8513 0.0084 0.0097 0.6777 0.6839 0.9300 0.9442 1.4837 1.4911 1.9450 1.9505 2.3293 2.3334 2.5768 2.5779 11.7851 11.7970 12.8216 12.8273 13.2434 13.2460 13.8901 13.8943 k =-0.2274 0.2443 0.3337 ( 2341 PWs) bands (ev): -18.0421 -18.0420 -15.9786 -15.9752 -15.2242 -15.2202 -15.0862 -15.0808 -7.0336 -7.0317 -4.5868 -4.5807 -4.0625 -4.0573 -3.2022 -3.1911 -0.8503 -0.8422 0.0464 0.0476 0.6944 0.7007 0.9410 0.9554 1.4754 1.4829 1.9281 1.9337 2.3483 2.3522 2.5825 2.5840 11.7611 11.7728 12.8289 12.8335 13.1681 13.1712 13.8880 13.8921 k =-0.2205 0.2369 0.3236 ( 2337 PWs) bands (ev): -18.0659 -18.0658 -15.9450 -15.9415 -15.2208 -15.2169 -15.0796 -15.0743 -7.0867 -7.0850 -4.5703 -4.5643 -4.0827 -4.0775 -3.2121 -3.2012 -0.8407 -0.8327 0.0872 0.0884 0.7068 0.7130 0.9547 0.9691 1.4670 1.4746 1.9107 1.9165 2.3658 2.3694 2.5892 2.5912 11.7359 11.7472 12.8344 12.8372 13.0928 13.0968 13.8855 13.8894 k =-0.2136 0.2295 0.3135 ( 2329 PWs) bands (ev): -18.0897 -18.0896 -15.9108 -15.9074 -15.2174 -15.2135 -15.0731 -15.0678 -7.1394 -7.1378 -4.5546 -4.5487 -4.1022 -4.0970 -3.2233 -3.2125 -0.8306 -0.8227 0.1305 0.1317 0.7145 0.7205 0.9716 0.9856 1.4588 1.4664 1.8931 1.8989 2.3818 2.3851 2.5967 2.5991 11.7091 11.7201 12.8327 12.8348 13.0226 13.0291 13.8826 13.8865 k =-0.2067 0.2221 0.3034 ( 2329 PWs) bands (ev): -18.1134 -18.1132 -15.8762 -15.8729 -15.2140 -15.2102 -15.0666 -15.0614 -7.1916 -7.1901 -4.5396 -4.5339 -4.1210 -4.1158 -3.2356 -3.2250 -0.8202 -0.8124 0.1762 0.1774 0.7176 0.7232 0.9914 1.0048 1.4509 1.4585 1.8754 1.8811 2.3963 2.3993 2.6046 2.6075 11.6805 11.6910 12.8102 12.8173 12.9698 12.9806 13.8794 13.8832 k =-0.1998 0.2147 0.2933 ( 2329 PWs) bands (ev): -18.1369 -18.1368 -15.8413 -15.8381 -15.2105 -15.2068 -15.0601 -15.0551 -7.2431 -7.2417 -4.5253 -4.5197 -4.1391 -4.1338 -3.2491 -3.2386 -0.8093 -0.8016 0.2240 0.2251 0.7166 0.7215 1.0138 1.0266 1.4435 1.4510 1.8574 1.8631 2.4096 2.4122 2.6127 2.6160 11.6497 11.6596 12.7596 12.7698 12.9486 12.9615 13.8760 13.8797 k =-0.1929 0.2073 0.2832 ( 2339 PWs) bands (ev): -18.1602 -18.1601 -15.8062 -15.8031 -15.2071 -15.2035 -15.0537 -15.0488 -7.2940 -7.2927 -4.5117 -4.5063 -4.1564 -4.1511 -3.2636 -3.2534 -0.7981 -0.7905 0.2736 0.2747 0.7118 0.7162 1.0383 1.0504 1.4367 1.4441 1.8393 1.8449 2.4217 2.4240 2.6207 2.6244 11.6165 11.6256 12.6903 12.7010 12.9510 12.9636 13.8723 13.8760 k =-0.1860 0.1999 0.2731 ( 2345 PWs) bands (ev): -18.1833 -18.1832 -15.7710 -15.7679 -15.2037 -15.2002 -15.0474 -15.0426 -7.3441 -7.3430 -4.4987 -4.4934 -4.1729 -4.1675 -3.2793 -3.2693 -0.7865 -0.7791 0.3249 0.3258 0.7040 0.7079 1.0644 1.0757 1.4305 1.4378 1.8211 1.8266 2.4330 2.4349 2.6284 2.6324 11.5804 11.5888 12.6137 12.6244 12.9644 12.9761 13.8684 13.8720 k =-0.1791 0.1925 0.2629 ( 2347 PWs) bands (ev): -18.2060 -18.2059 -15.7357 -15.7328 -15.2004 -15.1970 -15.0413 -15.0366 -7.3934 -7.3924 -4.4862 -4.4811 -4.1885 -4.1831 -3.2959 -3.2861 -0.7746 -0.7674 0.3774 0.3783 0.6937 0.6971 1.0914 1.1022 1.4250 1.4322 1.8027 1.8082 2.4435 2.4451 2.6355 2.6398 11.5415 11.5491 12.5355 12.5462 12.9835 12.9943 13.8643 13.8678 k =-0.1722 0.1851 0.2528 ( 2339 PWs) bands (ev): -18.2283 -18.2282 -15.7006 -15.6977 -15.1970 -15.1938 -15.0352 -15.0306 -7.4418 -7.4408 -4.4743 -4.4693 -4.2032 -4.1978 -3.3135 -3.3039 -0.7623 -0.7553 0.4310 0.4318 0.6814 0.6845 1.1191 1.1293 1.4203 1.4272 1.7843 1.7896 2.4535 2.4549 2.6418 2.6463 11.4994 11.5062 12.4579 12.4687 13.0065 13.0165 13.8599 13.8634 k =-0.1654 0.1777 0.2427 ( 2343 PWs) bands (ev): -18.2502 -18.2501 -15.6657 -15.6629 -15.1938 -15.1906 -15.0292 -15.0248 -7.4892 -7.4883 -4.4629 -4.4581 -4.2170 -4.2117 -3.3319 -3.3226 -0.7498 -0.7430 0.4853 0.4860 0.6677 0.6704 1.1471 1.1568 1.4162 1.4229 1.7658 1.7710 2.4631 2.4643 2.6472 2.6519 11.4542 11.4601 12.3823 12.3933 13.0324 13.0418 13.8553 13.8587 k =-0.1585 0.1703 0.2326 ( 2339 PWs) bands (ev): -18.2715 -18.2714 -15.6310 -15.6284 -15.1906 -15.1875 -15.0234 -15.0192 -7.5355 -7.5347 -4.4519 -4.4473 -4.2300 -4.2246 -3.3512 -3.3421 -0.7371 -0.7304 0.5400 0.5406 0.6529 0.6554 1.1751 1.1845 1.4127 1.4193 1.7472 1.7523 2.4723 2.4734 2.6516 2.6564 11.4060 11.4110 12.3096 12.3206 13.0610 13.0698 13.8505 13.8538 k =-0.1516 0.1629 0.2225 ( 2335 PWs) bands (ev): -18.2923 -18.2922 -15.5968 -15.5942 -15.1875 -15.1845 -15.0178 -15.0137 -7.5807 -7.5800 -4.4414 -4.4370 -4.2420 -4.2366 -3.3711 -3.3622 -0.7241 -0.7177 0.5949 0.5954 0.6374 0.6397 1.2030 1.2121 1.4098 1.4162 1.7287 1.7336 2.4813 2.4822 2.6549 2.6598 11.3549 11.3591 12.2401 12.2512 13.0919 13.1001 13.8455 13.8487 k =-0.1447 0.1555 0.2124 ( 2331 PWs) bands (ev): -18.3124 -18.3124 -15.5630 -15.5606 -15.1845 -15.1816 -15.0123 -15.0084 -7.6246 -7.6240 -4.4313 -4.4271 -4.2530 -4.2477 -3.3916 -3.3830 -0.7110 -0.7048 0.6207 0.6230 0.6502 0.6508 1.2305 1.2393 1.4075 1.4137 1.7102 1.7150 2.4901 2.4909 2.6572 2.6621 11.3012 11.3046 12.1742 12.1853 13.1249 13.1325 13.8402 13.8433 k =-0.1378 0.1481 0.2023 ( 2331 PWs) bands (ev): -18.3320 -18.3319 -15.5299 -15.5276 -15.1815 -15.1788 -15.0070 -15.0032 -7.6673 -7.6668 -4.4215 -4.4176 -4.2631 -4.2579 -3.4126 -3.4042 -0.6978 -0.6918 0.6048 0.6068 0.7045 0.7048 1.2576 1.2662 1.4056 1.4118 1.6918 1.6965 2.4986 2.4994 2.6584 2.6633 11.2452 11.2480 12.1122 12.1231 13.1597 13.1668 13.8347 13.8377 k =-0.1309 0.1407 0.1921 ( 2331 PWs) bands (ev): -18.3508 -18.3507 -15.4976 -15.4954 -15.1787 -15.1761 -15.0018 -14.9983 -7.7085 -7.7081 -4.4122 -4.4084 -4.2723 -4.2671 -3.4339 -3.4259 -0.6845 -0.6788 0.5886 0.5905 0.7583 0.7585 1.2840 1.2926 1.4043 1.4104 1.6736 1.6782 2.5070 2.5077 2.6587 2.6634 11.1875 11.1897 12.0539 12.0647 13.1961 13.2027 13.8290 13.8319 k =-0.1240 0.1333 0.1820 ( 2335 PWs) bands (ev): -18.3688 -18.3688 -15.4660 -15.4639 -15.1759 -15.1735 -14.9969 -14.9936 -7.7484 -7.7480 -4.4033 -4.3997 -4.2805 -4.2754 -3.4555 -3.4477 -0.6713 -0.6659 0.5726 0.5744 0.8111 0.8113 1.3096 1.3182 1.4034 1.4095 1.6557 1.6601 2.5152 2.5158 2.6579 2.6626 11.1286 11.1303 11.9994 12.0099 13.2338 13.2399 13.8232 13.8260 k =-0.1171 0.1258 0.1719 ( 2335 PWs) bands (ev): -18.3861 -18.3861 -15.4354 -15.4335 -15.1733 -15.1710 -14.9922 -14.9890 -7.7866 -7.7863 -4.3947 -4.3914 -4.2878 -4.2828 -3.4773 -3.4697 -0.6582 -0.6530 0.5569 0.5586 0.8626 0.8629 1.3341 1.3431 1.4030 1.4093 1.6381 1.6424 2.5231 2.5238 2.6563 2.6608 11.0690 11.0704 11.9486 11.9588 13.2725 13.2782 13.8172 13.8199 k =-0.1102 0.1184 0.1618 ( 2331 PWs) bands (ev): -18.4026 -18.4026 -15.4058 -15.4040 -15.1708 -15.1686 -14.9877 -14.9848 -7.8232 -7.8230 -4.3865 -4.3834 -4.2942 -4.2893 -3.4989 -3.4917 -0.6452 -0.6403 0.5417 0.5433 0.9125 0.9130 1.3572 1.3670 1.4031 1.4101 1.6209 1.6251 2.5308 2.5315 2.6539 2.6583 11.0095 11.0105 11.9013 11.9111 13.3119 13.3172 13.8112 13.8137 k =-0.1033 0.1110 0.1517 ( 2335 PWs) bands (ev): -18.4183 -18.4182 -15.3774 -15.3757 -15.1684 -15.1664 -14.9835 -14.9807 -7.8581 -7.8579 -4.3787 -4.3759 -4.2997 -4.2950 -3.5205 -3.5136 -0.6325 -0.6278 0.5272 0.5286 0.9607 0.9612 1.3779 1.3894 1.4041 1.4128 1.6042 1.6083 2.5383 2.5389 2.6508 2.6550 10.9506 10.9513 11.8575 11.8668 13.3517 13.3565 13.8051 13.8075 k =-0.0965 0.1036 0.1416 ( 2339 PWs) bands (ev): -18.4330 -18.4330 -15.3503 -15.3487 -15.1662 -15.1643 -14.9795 -14.9769 -7.8913 -7.8911 -4.3713 -4.3687 -4.3044 -4.2998 -3.5417 -3.5351 -0.6201 -0.6157 0.5132 0.5146 1.0067 1.0074 1.3934 1.4027 1.4136 1.4201 1.5881 1.5921 2.5455 2.5460 2.6471 2.6511 10.8928 10.8933 11.8169 11.8256 13.3915 13.3960 13.7990 13.8013 k =-0.0896 0.0962 0.1315 ( 2339 PWs) bands (ev): -18.4469 -18.4469 -15.3245 -15.3230 -15.1640 -15.1623 -14.9757 -14.9733 -7.9225 -7.9224 -4.3643 -4.3619 -4.3082 -4.3038 -3.5624 -3.5562 -0.6080 -0.6039 0.5001 0.5014 1.0503 1.0512 1.4012 1.4050 1.4328 1.4351 1.5726 1.5766 2.5523 2.5529 2.6430 2.6468 10.8367 10.8371 11.7794 11.7876 13.4311 13.4351 13.7930 13.7952 k =-0.0827 0.0888 0.1214 ( 2343 PWs) bands (ev): -18.4599 -18.4598 -15.3001 -15.2988 -15.1621 -15.1604 -14.9722 -14.9700 -7.9518 -7.9517 -4.3577 -4.3556 -4.3113 -4.3071 -3.5826 -3.5767 -0.5965 -0.5927 0.4878 0.4889 1.0912 1.0922 1.4052 1.4072 1.4506 1.4539 1.5578 1.5619 2.5588 2.5593 2.6385 2.6422 10.7829 10.7831 11.7449 11.7525 13.4698 13.4735 13.7872 13.7892 k =-0.0758 0.0814 0.1112 ( 2339 PWs) bands (ev): -18.4719 -18.4718 -15.2773 -15.2761 -15.1602 -15.1587 -14.9689 -14.9670 -7.9791 -7.9790 -4.3516 -4.3496 -4.3137 -4.3097 -3.6019 -3.5964 -0.5855 -0.5820 0.4763 0.4774 1.1291 1.1303 1.4085 1.4099 1.4677 1.4722 1.5439 1.5484 2.5649 2.5653 2.6339 2.6373 10.7317 10.7318 11.7134 11.7204 13.5076 13.5109 13.7816 13.7835 k =-0.0689 0.0740 0.1011 ( 2333 PWs) bands (ev): -18.4829 -18.4828 -15.2561 -15.2551 -15.1585 -15.1571 -14.9660 -14.9642 -8.0042 -8.0042 -4.3459 -4.3442 -4.3154 -4.3118 -3.6203 -3.6151 -0.5751 -0.5719 0.4658 0.4668 1.1637 1.1651 1.4120 1.4131 1.4832 1.4892 1.5308 1.5364 2.5706 2.5710 2.6292 2.6324 10.6836 10.6837 11.6848 11.6912 13.5438 13.5468 13.7763 13.7780 k =-0.0620 0.0666 0.0910 ( 2329 PWs) bands (ev): -18.4929 -18.4929 -15.2367 -15.2358 -15.1569 -15.1557 -14.9633 -14.9617 -8.0272 -8.0272 -4.3406 -4.3392 -4.3165 -4.3132 -3.6376 -3.6328 -0.5655 -0.5626 0.4562 0.4571 1.1948 1.1964 1.4160 1.4170 1.4953 1.5046 1.5190 1.5275 2.5758 2.5761 2.6246 2.6275 10.6390 10.6391 11.6590 11.6647 13.5781 13.5809 13.7713 13.7729 k =-0.0551 0.0592 0.0809 ( 2331 PWs) bands (ev): -18.5019 -18.5019 -15.2190 -15.2182 -15.1555 -15.1544 -14.9608 -14.9595 -8.0480 -8.0480 -4.3359 -4.3348 -4.3171 -4.3142 -3.6536 -3.6493 -0.5566 -0.5540 0.4475 0.4483 1.2221 1.2238 1.4207 1.4214 1.4988 1.5067 1.5200 1.5269 2.5805 2.5807 2.6201 2.6227 10.5982 10.5983 11.6360 11.6411 13.6101 13.6126 13.7667 13.7682 k =-0.0482 0.0518 0.0708 ( 2335 PWs) bands (ev): -18.5099 -18.5099 -15.2033 -15.2026 -15.1542 -15.1533 -14.9587 -14.9575 -8.0665 -8.0665 -4.3317 -4.3308 -4.3172 -4.3148 -3.6681 -3.6643 -0.5486 -0.5463 0.4399 0.4406 1.2455 1.2473 1.4259 1.4265 1.4936 1.4971 1.5323 1.5347 2.5847 2.5848 2.6160 2.6183 10.5615 10.5616 11.6157 11.6202 13.6394 13.6416 13.7627 13.7640 k =-0.0413 0.0444 0.0607 ( 2333 PWs) bands (ev): -18.5169 -18.5168 -15.1895 -15.1889 -15.1530 -15.1523 -14.9568 -14.9558 -8.0826 -8.0826 -4.3282 -4.3275 -4.3169 -4.3150 -3.6811 -3.6778 -0.5415 -0.5395 0.4332 0.4338 1.2650 1.2669 1.4314 1.4319 1.4865 1.4884 1.5434 1.5443 2.5882 2.5883 2.6122 2.6143 10.5292 10.5292 11.5982 11.6020 13.6655 13.6675 13.7593 13.7605 k =-0.0344 0.0370 0.0506 ( 2329 PWs) bands (ev): -18.5228 -18.5228 -15.1778 -15.1773 -15.1520 -15.1514 -14.9553 -14.9544 -8.0964 -8.0963 -4.3253 -4.3247 -4.3163 -4.3150 -3.6923 -3.6895 -0.5353 -0.5337 0.4276 0.4281 1.2809 1.2827 1.4369 1.4372 1.4799 1.4813 1.5529 1.5532 2.5910 2.5912 2.6091 2.6109 10.5015 10.5015 11.5834 11.5866 13.6879 13.6896 13.7568 13.7579 k =-0.0276 0.0296 0.0405 ( 2329 PWs) bands (ev): -18.5276 -18.5276 -15.1682 -15.1678 -15.1510 -15.1506 -14.9540 -14.9533 -8.1077 -8.1076 -4.3231 -4.3225 -4.3155 -4.3147 -3.7016 -3.6993 -0.5302 -0.5288 0.4230 0.4234 1.2932 1.2948 1.4416 1.4418 1.4749 1.4759 1.5608 1.5608 2.5931 2.5933 2.6068 2.6082 10.4786 10.4786 11.5714 11.5739 13.7060 13.7076 13.7554 13.7563 k =-0.0207 0.0222 0.0303 ( 2329 PWs) bands (ev): -18.5314 -18.5314 -15.1609 -15.1606 -15.1500 -15.1497 -14.9529 -14.9524 -8.1165 -8.1165 -4.3216 -4.3209 -4.3146 -4.3142 -3.7090 -3.7072 -0.5261 -0.5251 0.4194 0.4197 1.3025 1.3038 1.4449 1.4450 1.4718 1.4725 1.5668 1.5669 2.5943 2.5946 2.6053 2.6064 10.4606 10.4606 11.5621 11.5640 13.7193 13.7206 13.7554 13.7562 k =-0.0138 0.0148 0.0202 ( 2331 PWs) bands (ev): -18.5341 -18.5341 -15.1560 -15.1558 -15.1489 -15.1488 -14.9522 -14.9519 -8.1228 -8.1228 -4.3205 -4.3199 -4.3138 -4.3137 -3.7142 -3.7130 -0.5231 -0.5225 0.4169 0.4171 1.3089 1.3099 1.4465 1.4465 1.4706 1.4711 1.5712 1.5713 2.5949 2.5951 2.6046 2.6054 10.4476 10.4476 11.5556 11.5568 13.7275 13.7284 13.7571 13.7576 k =-0.0069 0.0074 0.0101 ( 2327 PWs) bands (ev): -18.5357 -18.5357 -15.1536 -15.1535 -15.1476 -15.1476 -14.9517 -14.9515 -8.1266 -8.1266 -4.3199 -4.3195 -4.3133 -4.3133 -3.7172 -3.7166 -0.5213 -0.5209 0.4154 0.4155 1.3128 1.3133 1.4469 1.4469 1.4707 1.4710 1.5738 1.5739 2.5950 2.5951 2.6046 2.6049 10.4398 10.4398 11.5518 11.5524 13.7315 13.7319 13.7593 13.7596 k = 0.0000 0.0000 0.0000 ( 2317 PWs) bands (ev): -18.5362 -18.5362 -15.1529 -15.1529 -15.1471 -15.1471 -14.9515 -14.9515 -8.1278 -8.1278 -4.3195 -4.3195 -4.3131 -4.3131 -3.7181 -3.7181 -0.5205 -0.5205 0.4149 0.4149 1.3142 1.3142 1.4469 1.4469 1.4709 1.4709 1.5748 1.5748 2.5951 2.5951 2.6047 2.6047 10.4372 10.4372 11.5507 11.5507 13.7327 13.7327 13.7604 13.7604 k = 0.0000 0.0000 0.0000 ( 2317 PWs) bands (ev): -18.5362 -18.5362 -15.1529 -15.1529 -15.1471 -15.1471 -14.9515 -14.9515 -8.1278 -8.1278 -4.3195 -4.3195 -4.3131 -4.3131 -3.7181 -3.7181 -0.5205 -0.5205 0.4149 0.4149 1.3142 1.3142 1.4469 1.4469 1.4709 1.4709 1.5748 1.5748 2.5951 2.5951 2.6047 2.6047 10.4372 10.4372 11.5507 11.5507 13.7327 13.7327 13.7604 13.7604 k = 0.0104 0.0097-0.0000 ( 2325 PWs) bands (ev): -18.5357 -18.5357 -15.1530 -15.1530 -15.1472 -15.1472 -14.9529 -14.9529 -8.1260 -8.1260 -4.3187 -4.3187 -4.3123 -4.3123 -3.7188 -3.7188 -0.5198 -0.5198 0.4141 0.4141 1.3141 1.3141 1.4461 1.4461 1.4702 1.4702 1.5732 1.5732 2.5949 2.5949 2.6046 2.6046 10.4397 10.4397 11.5524 11.5524 13.7312 13.7312 13.7588 13.7588 k = 0.0208 0.0194-0.0000 ( 2325 PWs) bands (ev): -18.5339 -18.5339 -15.1534 -15.1534 -15.1475 -15.1475 -14.9571 -14.9571 -8.1206 -8.1206 -4.3162 -4.3162 -4.3098 -4.3098 -3.7211 -3.7211 -0.5177 -0.5177 0.4116 0.4116 1.3135 1.3135 1.4438 1.4438 1.4678 1.4678 1.5687 1.5687 2.5946 2.5946 2.6043 2.6043 10.4472 10.4472 11.5576 11.5576 13.7266 13.7266 13.7542 13.7542 k = 0.0312 0.0291-0.0000 ( 2325 PWs) bands (ev): -18.5309 -18.5309 -15.1539 -15.1539 -15.1481 -15.1481 -14.9640 -14.9640 -8.1114 -8.1114 -4.3120 -4.3120 -4.3056 -4.3056 -3.7250 -3.7250 -0.5141 -0.5141 0.4075 0.4075 1.3125 1.3125 1.4399 1.4399 1.4640 1.4640 1.5611 1.5611 2.5940 2.5940 2.6038 2.6038 10.4596 10.4596 11.5661 11.5661 13.7191 13.7191 13.7465 13.7465 k = 0.0417 0.0388-0.0000 ( 2333 PWs) bands (ev): -18.5268 -18.5268 -15.1547 -15.1547 -15.1489 -15.1489 -14.9737 -14.9737 -8.0987 -8.0987 -4.3062 -4.3062 -4.2998 -4.2998 -3.7304 -3.7304 -0.5091 -0.5091 0.4017 0.4017 1.3109 1.3109 1.4344 1.4344 1.4585 1.4585 1.5508 1.5508 2.5932 2.5932 2.6032 2.6032 10.4769 10.4769 11.5779 11.5779 13.7087 13.7087 13.7359 13.7359 k = 0.0521 0.0485-0.0000 ( 2337 PWs) bands (ev): -18.5214 -18.5214 -15.1557 -15.1557 -15.1499 -15.1499 -14.9861 -14.9861 -8.0825 -8.0825 -4.2988 -4.2988 -4.2923 -4.2923 -3.7373 -3.7373 -0.5027 -0.5027 0.3944 0.3944 1.3086 1.3086 1.4274 1.4274 1.4515 1.4515 1.5379 1.5379 2.5923 2.5923 2.6025 2.6025 10.4990 10.4990 11.5931 11.5931 13.6955 13.6955 13.7225 13.7225 k = 0.0625 0.0582-0.0000 ( 2337 PWs) bands (ev): -18.5149 -18.5149 -15.1569 -15.1569 -15.1510 -15.1510 -15.0011 -15.0011 -8.0627 -8.0627 -4.2897 -4.2897 -4.2832 -4.2832 -3.7457 -3.7457 -0.4949 -0.4948 0.3855 0.3855 1.3054 1.3054 1.4187 1.4187 1.4429 1.4429 1.5226 1.5226 2.5912 2.5912 2.6016 2.6016 10.5259 10.5259 11.6115 11.6115 13.6798 13.6798 13.7065 13.7065 k = 0.0729 0.0679-0.0000 ( 2337 PWs) bands (ev): -18.5073 -18.5073 -15.1583 -15.1583 -15.1524 -15.1524 -15.0187 -15.0187 -8.0395 -8.0395 -4.2791 -4.2791 -4.2725 -4.2725 -3.7557 -3.7557 -0.4856 -0.4856 0.3751 0.3751 1.3009 1.3009 1.4085 1.4085 1.4326 1.4326 1.5055 1.5055 2.5902 2.5902 2.6008 2.6008 10.5573 10.5573 11.6331 11.6331 13.6617 13.6617 13.6880 13.6880 k = 0.0833 0.0776-0.0000 ( 2329 PWs) bands (ev): -18.4984 -18.4984 -15.1599 -15.1599 -15.1540 -15.1540 -15.0387 -15.0387 -8.0130 -8.0130 -4.2668 -4.2668 -4.2602 -4.2602 -3.7671 -3.7671 -0.4750 -0.4750 0.3632 0.3632 1.2946 1.2946 1.3967 1.3967 1.4207 1.4207 1.4871 1.4871 2.5891 2.5891 2.6000 2.6000 10.5933 10.5933 11.6577 11.6577 13.6414 13.6414 13.6673 13.6673 k = 0.0938 0.0873-0.0000 ( 2329 PWs) bands (ev): -18.4885 -18.4885 -15.1617 -15.1617 -15.1558 -15.1558 -15.0613 -15.0613 -7.9832 -7.9832 -4.2531 -4.2531 -4.2464 -4.2464 -3.7801 -3.7801 -0.4631 -0.4631 0.3499 0.3499 1.2858 1.2858 1.3833 1.3833 1.4070 1.4070 1.4680 1.4680 2.5882 2.5882 2.5992 2.5992 10.6337 10.6337 11.6853 11.6853 13.6191 13.6191 13.6446 13.6446 k = 0.1042 0.0969-0.0000 ( 2329 PWs) bands (ev): -18.4773 -18.4773 -15.1637 -15.1637 -15.1578 -15.1578 -15.0861 -15.0861 -7.9501 -7.9501 -4.2378 -4.2378 -4.2311 -4.2311 -3.7946 -3.7946 -0.4498 -0.4498 0.3352 0.3352 1.2738 1.2738 1.3684 1.3684 1.3917 1.3917 1.4492 1.4492 2.5874 2.5874 2.5986 2.5986 10.6782 10.6782 11.7157 11.7157 13.5950 13.5950 13.6201 13.6201 k = 0.1146 0.1066-0.0000 ( 2345 PWs) bands (ev): -18.4651 -18.4651 -15.1659 -15.1659 -15.1599 -15.1599 -15.1131 -15.1131 -7.9140 -7.9140 -4.2211 -4.2211 -4.2143 -4.2143 -3.8106 -3.8106 -0.4352 -0.4352 0.3193 0.3193 1.2577 1.2577 1.3519 1.3520 1.3746 1.3746 1.4316 1.4316 2.5868 2.5868 2.5982 2.5982 10.7268 10.7268 11.7489 11.7489 13.5693 13.5693 13.5940 13.5940 k = 0.1250 0.1163-0.0000 ( 2333 PWs) bands (ev): -18.4517 -18.4517 -15.1685 -15.1685 -15.1622 -15.1622 -15.1420 -15.1420 -7.8749 -7.8749 -4.2029 -4.2029 -4.1961 -4.1961 -3.8281 -3.8281 -0.4193 -0.4193 0.3022 0.3022 1.2369 1.2369 1.3340 1.3340 1.3558 1.3558 1.4160 1.4160 2.5865 2.5865 2.5981 2.5981 10.7793 10.7793 11.7846 11.7846 13.5423 13.5423 13.5666 13.5666 k = 0.1354 0.1260-0.0000 ( 2333 PWs) bands (ev): -18.4372 -18.4372 -15.1763 -15.1763 -15.1680 -15.1680 -15.1647 -15.1647 -7.8330 -7.8330 -4.1834 -4.1834 -4.1764 -4.1764 -3.8471 -3.8471 -0.4021 -0.4021 0.2839 0.2839 1.2113 1.2113 1.3142 1.3142 1.3352 1.3352 1.4028 1.4028 2.5865 2.5865 2.5982 2.5982 10.8354 10.8354 11.8227 11.8227 13.5142 13.5142 13.5380 13.5380 k = 0.1458 0.1357-0.0000 ( 2321 PWs) bands (ev): -18.4216 -18.4216 -15.2075 -15.2075 -15.1726 -15.1726 -15.1673 -15.1673 -7.7883 -7.7883 -4.1625 -4.1625 -4.1555 -4.1555 -3.8675 -3.8675 -0.3837 -0.3837 0.2647 0.2647 1.1812 1.1812 1.2927 1.2927 1.3130 1.3130 1.3919 1.3919 2.5869 2.5869 2.5988 2.5988 10.8951 10.8951 11.8631 11.8631 13.4851 13.4851 13.5085 13.5085 k = 0.1562 0.1454-0.0000 ( 2322 PWs) bands (ev): -18.4050 -18.4050 -15.2423 -15.2423 -15.1755 -15.1755 -15.1700 -15.1700 -7.7409 -7.7409 -4.1404 -4.1404 -4.1333 -4.1333 -3.8894 -3.8894 -0.3640 -0.3640 0.2445 0.2445 1.1472 1.1472 1.2693 1.2693 1.2890 1.2890 1.3829 1.3829 2.5878 2.5878 2.5997 2.5997 10.9580 10.9580 11.9055 11.9055 13.4553 13.4553 13.4782 13.4782 k = 0.1667 0.1551-0.0000 ( 2318 PWs) bands (ev): -18.3873 -18.3873 -15.2789 -15.2789 -15.1784 -15.1784 -15.1728 -15.1728 -7.6910 -7.6910 -4.1170 -4.1170 -4.1098 -4.1098 -3.9128 -3.9128 -0.3433 -0.3433 0.2234 0.2234 1.1100 1.1100 1.2442 1.2442 1.2634 1.2634 1.3752 1.3752 2.5891 2.5891 2.6010 2.6010 11.0240 11.0240 11.9497 11.9497 13.4249 13.4249 13.4474 13.4474 k = 0.1771 0.1648-0.0000 ( 2318 PWs) bands (ev): -18.3685 -18.3685 -15.3170 -15.3170 -15.1814 -15.1814 -15.1758 -15.1758 -7.6388 -7.6388 -4.0926 -4.0926 -4.0852 -4.0852 -3.9376 -3.9376 -0.3214 -0.3214 0.2017 0.2017 1.0703 1.0703 1.2174 1.2174 1.2362 1.2362 1.3684 1.3684 2.5909 2.5909 2.6028 2.6028 11.0929 11.0929 11.9957 11.9957 13.3941 13.3941 13.4161 13.4161 k = 0.1875 0.1745-0.0000 ( 2322 PWs) bands (ev): -18.3488 -18.3488 -15.3567 -15.3567 -15.1845 -15.1845 -15.1788 -15.1788 -7.5842 -7.5842 -4.0671 -4.0671 -4.0595 -4.0595 -3.9639 -3.9639 -0.2984 -0.2984 0.1793 0.1793 1.0285 1.0285 1.1890 1.1890 1.2074 1.2074 1.3619 1.3619 2.5932 2.5932 2.6051 2.6051 11.1644 11.1644 12.0431 12.0431 13.3631 13.3631 13.3847 13.3847 k = 0.1979 0.1842-0.0000 ( 2322 PWs) bands (ev): -18.3281 -18.3281 -15.3977 -15.3977 -15.1876 -15.1876 -15.1820 -15.1820 -7.5275 -7.5275 -4.0408 -4.0408 -4.0328 -4.0328 -3.9915 -3.9915 -0.2745 -0.2745 0.1565 0.1565 0.9851 0.9851 1.1592 1.1592 1.1771 1.1771 1.3555 1.3555 2.5960 2.5960 2.6078 2.6078 11.2383 11.2383 12.0917 12.0917 13.3321 13.3321 13.3532 13.3532 k = 0.2083 0.1939-0.0000 ( 2310 PWs) bands (ev): -18.3063 -18.3063 -15.4398 -15.4398 -15.1908 -15.1908 -15.1851 -15.1851 -7.4688 -7.4688 -4.0235 -4.0235 -4.0107 -4.0107 -4.0051 -4.0051 -0.2496 -0.2496 0.1333 0.1333 0.9405 0.9405 1.1280 1.1280 1.1455 1.1455 1.3490 1.3490 2.5993 2.5994 2.6110 2.6110 11.3143 11.3143 12.1415 12.1415 13.3011 13.3011 13.3217 13.3217 k = 0.2188 0.2036-0.0000 ( 2318 PWs) bands (ev): -18.2837 -18.2837 -15.4831 -15.4831 -15.1941 -15.1941 -15.1884 -15.1884 -7.4082 -7.4082 -4.0524 -4.0524 -3.9841 -3.9841 -3.9767 -3.9767 -0.2239 -0.2239 0.1099 0.1099 0.8951 0.8951 1.0956 1.0956 1.1127 1.1127 1.3421 1.3421 2.6032 2.6032 2.6147 2.6147 11.3923 11.3923 12.1920 12.1920 13.2702 13.2702 13.2904 13.2904 k = 0.2292 0.2133-0.0000 ( 2318 PWs) bands (ev): -18.2602 -18.2602 -15.5272 -15.5272 -15.1973 -15.1973 -15.1917 -15.1917 -7.3458 -7.3458 -4.0845 -4.0845 -3.9552 -3.9552 -3.9475 -3.9475 -0.1977 -0.1977 0.0866 0.0866 0.8492 0.8492 1.0620 1.0620 1.0787 1.0787 1.3347 1.3347 2.6074 2.6074 2.6188 2.6188 11.4719 11.4719 12.2431 12.2431 13.2396 13.2396 13.2595 13.2595 k = 0.2396 0.2230-0.0000 ( 2322 PWs) bands (ev): -18.2358 -18.2358 -15.5722 -15.5722 -15.2006 -15.2006 -15.1950 -15.1950 -7.2818 -7.2818 -4.1182 -4.1182 -3.9256 -3.9256 -3.9177 -3.9177 -0.1710 -0.1710 0.0637 0.0637 0.8029 0.8029 1.0275 1.0275 1.0436 1.0436 1.3267 1.3267 2.6122 2.6122 2.6233 2.6233 11.5529 11.5529 12.2946 12.2946 13.2095 13.2095 13.2289 13.2289 k = 0.2500 0.2327-0.0000 ( 2322 PWs) bands (ev): -18.2106 -18.2106 -15.6179 -15.6179 -15.2040 -15.2040 -15.1983 -15.1983 -7.2163 -7.2163 -4.1535 -4.1535 -3.8954 -3.8954 -3.8873 -3.8872 -0.1445 -0.1445 0.0417 0.0417 0.7567 0.7567 0.9921 0.9921 1.0077 1.0077 1.3179 1.3179 2.6173 2.6173 2.6282 2.6282 11.6351 11.6351 12.3462 12.3462 13.1798 13.1798 13.1989 13.1989 k = 0.2604 0.2424-0.0000 ( 2310 PWs) bands (ev): -18.1847 -18.1847 -15.6641 -15.6641 -15.2073 -15.2073 -15.2016 -15.2016 -7.1493 -7.1493 -4.1902 -4.1902 -3.8647 -3.8647 -3.8564 -3.8564 -0.1193 -0.1193 0.0218 0.0218 0.7108 0.7108 0.9560 0.9560 0.9711 0.9711 1.3084 1.3084 2.6228 2.6228 2.6335 2.6335 11.7181 11.7181 12.3977 12.3977 13.1508 13.1508 13.1694 13.1694 k = 0.2708 0.2521-0.0000 ( 2310 PWs) bands (ev): -18.1580 -18.1580 -15.7107 -15.7107 -15.2105 -15.2105 -15.2049 -15.2049 -7.0811 -7.0811 -4.2284 -4.2284 -3.8337 -3.8337 -3.8252 -3.8252 -0.0983 -0.0983 0.0069 0.0069 0.6653 0.6653 0.9193 0.9194 0.9340 0.9340 1.2979 1.2979 2.6286 2.6286 2.6390 2.6390 11.8017 11.8017 12.4489 12.4489 13.1224 13.1224 13.1407 13.1407 k = 0.2812 0.2618-0.0000 ( 2310 PWs) bands (ev): -18.1307 -18.1307 -15.7576 -15.7576 -15.2138 -15.2138 -15.2081 -15.2081 -7.0117 -7.0117 -4.2682 -4.2682 -3.8025 -3.8025 -3.7939 -3.7938 -0.0878 -0.0878 0.0033 0.0033 0.6207 0.6207 0.8823 0.8823 0.8964 0.8964 1.2865 1.2865 2.6347 2.6347 2.6448 2.6448 11.8855 11.8855 12.4995 12.4995 13.0948 13.0948 13.1127 13.1127 k = 0.2917 0.2715-0.0000 ( 2310 PWs) bands (ev): -18.1028 -18.1028 -15.8047 -15.8047 -15.2170 -15.2170 -15.2113 -15.2113 -6.9412 -6.9412 -4.3094 -4.3094 -3.7712 -3.7712 -3.7624 -3.7624 -0.0925 -0.0925 0.0158 0.0158 0.5770 0.5770 0.8451 0.8451 0.8587 0.8587 1.2742 1.2742 2.6410 2.6410 2.6507 2.6507 11.9693 11.9693 12.5494 12.5494 13.0681 13.0681 13.0855 13.0855 k = 0.3021 0.2812-0.0000 ( 2318 PWs) bands (ev): -18.0743 -18.0743 -15.8518 -15.8518 -15.2202 -15.2202 -15.2145 -15.2145 -6.8698 -6.8698 -4.3522 -4.3522 -3.7400 -3.7400 -3.7310 -3.7310 -0.1071 -0.1071 0.0391 0.0391 0.5346 0.5346 0.8079 0.8079 0.8209 0.8209 1.2608 1.2608 2.6474 2.6474 2.6568 2.6568 12.0527 12.0527 12.5982 12.5982 13.0422 13.0422 13.0593 13.0593 k = 0.3125 0.2908-0.0000 ( 2314 PWs) bands (ev): -18.0455 -18.0455 -15.8987 -15.8987 -15.2232 -15.2232 -15.2175 -15.2175 -6.7977 -6.7977 -4.3965 -4.3965 -3.7091 -3.7090 -3.6998 -3.6998 -0.1257 -0.1257 0.0670 0.0670 0.4937 0.4937 0.7708 0.7708 0.7833 0.7833 1.2464 1.2464 2.6540 2.6540 2.6631 2.6631 12.1354 12.1354 12.6459 12.6459 13.0173 13.0173 13.0340 13.0340 k = 0.3229 0.3005-0.0000 ( 2318 PWs) bands (ev): -18.0163 -18.0163 -15.9453 -15.9453 -15.2262 -15.2262 -15.2205 -15.2205 -6.7248 -6.7248 -4.4423 -4.4423 -3.6784 -3.6784 -3.6690 -3.6690 -0.1455 -0.1455 0.0967 0.0967 0.4548 0.4548 0.7341 0.7341 0.7460 0.7460 1.2309 1.2309 2.6606 2.6606 2.6693 2.6693 12.2169 12.2169 12.6921 12.6921 12.9935 12.9935 13.0098 13.0098 k = 0.3333 0.3102-0.0000 ( 2314 PWs) bands (ev): -17.9868 -17.9868 -15.9914 -15.9914 -15.2291 -15.2291 -15.2234 -15.2234 -6.6513 -6.6513 -4.4896 -4.4896 -3.6483 -3.6483 -3.6387 -3.6387 -0.1656 -0.1656 0.1269 0.1269 0.4182 0.4182 0.6979 0.6979 0.7094 0.7094 1.2144 1.2144 2.6671 2.6671 2.6756 2.6756 12.2970 12.2970 12.7367 12.7367 12.9708 12.9708 12.9866 12.9866 k = 0.3438 0.3199-0.0000 ( 2310 PWs) bands (ev): -17.9573 -17.9573 -16.0369 -16.0369 -15.2319 -15.2319 -15.2262 -15.2262 -6.5774 -6.5774 -4.5384 -4.5384 -3.6188 -3.6188 -3.6090 -3.6090 -0.1854 -0.1854 0.1563 0.1563 0.3849 0.3849 0.6626 0.6626 0.6735 0.6735 1.1969 1.1969 2.6737 2.6737 2.6817 2.6817 12.3753 12.3753 12.7795 12.7795 12.9493 12.9493 12.9646 12.9646 k = 0.3542 0.3296-0.0000 ( 2318 PWs) bands (ev): -17.9278 -17.9278 -16.0816 -16.0816 -15.2345 -15.2345 -15.2289 -15.2289 -6.5031 -6.5031 -4.5887 -4.5887 -3.5902 -3.5902 -3.5802 -3.5802 -0.2046 -0.2046 0.1830 0.1830 0.3566 0.3566 0.6281 0.6281 0.6386 0.6386 1.1784 1.1784 2.6801 2.6801 2.6878 2.6878 12.4512 12.4512 12.8201 12.8201 12.9291 12.9291 12.9438 12.9438 k = 0.3646 0.3393-0.0000 ( 2318 PWs) bands (ev): -17.8985 -17.8985 -16.1253 -16.1253 -15.2371 -15.2371 -15.2314 -15.2314 -6.4286 -6.4286 -4.6405 -4.6405 -3.5625 -3.5625 -3.5523 -3.5523 -0.2231 -0.2231 0.2031 0.2031 0.3372 0.3372 0.5949 0.5949 0.6049 0.6049 1.1589 1.1589 2.6863 2.6863 2.6937 2.6937 12.5245 12.5245 12.8577 12.8577 12.9111 12.9111 12.9242 12.9242 k = 0.3750 0.3490-0.0000 ( 2318 PWs) bands (ev): -17.8695 -17.8695 -16.1676 -16.1676 -15.2394 -15.2394 -15.2338 -15.2338 -6.3540 -6.3540 -4.6936 -4.6936 -3.5360 -3.5360 -3.5256 -3.5256 -0.2406 -0.2406 0.2102 0.2102 0.3330 0.3330 0.5631 0.5631 0.5726 0.5727 1.1385 1.1385 2.6923 2.6923 2.6993 2.6993 12.5946 12.5946 12.8822 12.8822 12.9039 12.9039 12.9072 12.9072 k = 0.3854 0.3587-0.0000 ( 2318 PWs) bands (ev): -17.8411 -17.8411 -16.2085 -16.2085 -15.2417 -15.2417 -15.2360 -15.2360 -6.2794 -6.2794 -4.7482 -4.7482 -3.5108 -3.5108 -3.5002 -3.5002 -0.2572 -0.2572 0.2023 0.2023 0.3458 0.3458 0.5329 0.5329 0.5420 0.5420 1.1173 1.1173 2.6980 2.6980 2.7047 2.7047 12.6612 12.6612 12.8719 12.8719 12.8888 12.8888 12.9333 12.9333 k = 0.3958 0.3684-0.0000 ( 2318 PWs) bands (ev): -17.8136 -17.8136 -16.2476 -16.2476 -15.2437 -15.2437 -15.2380 -15.2380 -6.2050 -6.2050 -4.8040 -4.8040 -3.4871 -3.4871 -3.4763 -3.4763 -0.2726 -0.2726 0.1859 0.1859 0.3693 0.3693 0.5045 0.5045 0.5132 0.5132 1.0954 1.0954 2.7034 2.7034 2.7098 2.7098 12.7236 12.7236 12.8575 12.8575 12.8732 12.8732 12.9642 12.9642 k = 0.4062 0.3781-0.0000 ( 2326 PWs) bands (ev): -17.7871 -17.7871 -16.2846 -16.2846 -15.2456 -15.2456 -15.2399 -15.2399 -6.1309 -6.1309 -4.8611 -4.8611 -3.4650 -3.4650 -3.4541 -3.4541 -0.2869 -0.2869 0.1668 0.1668 0.3972 0.3972 0.4780 0.4780 0.4864 0.4864 1.0730 1.0730 2.7084 2.7085 2.7145 2.7145 12.7814 12.7814 12.8441 12.8441 12.8589 12.8589 12.9931 12.9931 k = 0.4167 0.3878-0.0000 ( 2326 PWs) bands (ev): -17.7620 -17.7620 -16.3192 -16.3192 -15.2473 -15.2473 -15.2417 -15.2417 -6.0573 -6.0573 -4.9193 -4.9193 -3.4448 -3.4448 -3.4337 -3.4337 -0.2998 -0.2998 0.1477 0.1477 0.4267 0.4267 0.4539 0.4539 0.4619 0.4619 1.0502 1.0502 2.7131 2.7131 2.7188 2.7188 12.8261 12.8261 12.8398 12.8398 12.8465 12.8465 13.0195 13.0195 k = 0.4271 0.3975-0.0000 ( 2334 PWs) bands (ev): -17.7386 -17.7386 -16.3510 -16.3510 -15.2489 -15.2489 -15.2432 -15.2432 -5.9844 -5.9844 -4.9785 -4.9785 -3.4265 -3.4265 -3.4153 -3.4153 -0.3114 -0.3114 0.1300 0.1300 0.4318 0.4318 0.4393 0.4393 0.4571 0.4571 1.0273 1.0273 2.7172 2.7173 2.7227 2.7227 12.8191 12.8191 12.8345 12.8345 12.8843 12.8843 13.0431 13.0431 k = 0.4375 0.4072-0.0000 ( 2334 PWs) bands (ev): -17.7172 -17.7172 -16.3797 -16.3797 -15.2502 -15.2502 -15.2445 -15.2445 -5.9124 -5.9124 -5.0384 -5.0384 -3.4104 -3.4104 -3.3991 -3.3991 -0.3216 -0.3216 0.1141 0.1141 0.4125 0.4125 0.4199 0.4199 0.4859 0.4859 1.0047 1.0047 2.7209 2.7209 2.7261 2.7261 12.8097 12.8097 12.8246 12.8246 12.9263 12.9263 13.0640 13.0640 k = 0.4479 0.4169-0.0000 ( 2342 PWs) bands (ev): -17.6983 -17.6983 -16.4049 -16.4049 -15.2514 -15.2514 -15.2457 -15.2457 -5.8420 -5.8420 -5.0986 -5.0986 -3.3965 -3.3965 -3.3850 -3.3850 -0.3303 -0.3303 0.1004 0.1004 0.3959 0.3959 0.4031 0.4031 0.5135 0.5135 0.9828 0.9828 2.7241 2.7241 2.7290 2.7290 12.8015 12.8015 12.8162 12.8162 12.9624 12.9624 13.0819 13.0819 k = 0.4583 0.4266-0.0000 ( 2350 PWs) bands (ev): -17.6821 -17.6821 -16.4262 -16.4262 -15.2523 -15.2523 -15.2466 -15.2466 -5.7737 -5.7737 -5.1585 -5.1585 -3.3849 -3.3849 -3.3734 -3.3734 -0.3375 -0.3375 0.0889 0.0889 0.3821 0.3821 0.3891 0.3891 0.5387 0.5387 0.9625 0.9625 2.7267 2.7268 2.7315 2.7315 12.7948 12.7948 12.8092 12.8092 12.9923 12.9923 13.0968 13.0968 k = 0.4688 0.4363-0.0000 ( 2350 PWs) bands (ev): -17.6691 -17.6691 -16.4433 -16.4433 -15.2530 -15.2530 -15.2474 -15.2474 -5.7089 -5.7089 -5.2167 -5.2167 -3.3758 -3.3758 -3.3642 -3.3642 -0.3431 -0.3431 0.0800 0.0800 0.3713 0.3713 0.3781 0.3781 0.5604 0.5604 0.9446 0.9446 2.7288 2.7288 2.7334 2.7334 12.7895 12.7895 12.8038 12.8038 13.0158 13.0158 13.1087 13.1087 k = 0.4792 0.4460-0.0000 ( 2350 PWs) bands (ev): -17.6596 -17.6596 -16.4557 -16.4557 -15.2536 -15.2536 -15.2479 -15.2479 -5.6505 -5.6505 -5.2703 -5.2703 -3.3693 -3.3693 -3.3576 -3.3576 -0.3471 -0.3471 0.0735 0.0735 0.3634 0.3634 0.3702 0.3702 0.5775 0.5775 0.9302 0.9302 2.7303 2.7303 2.7348 2.7348 12.7857 12.7857 12.7999 12.7999 13.0325 13.0325 13.1173 13.1173 k = 0.4896 0.4557-0.0000 ( 2350 PWs) bands (ev): -17.6537 -17.6537 -16.4633 -16.4633 -15.2539 -15.2539 -15.2482 -15.2482 -5.6054 -5.6054 -5.3126 -5.3126 -3.3653 -3.3653 -3.3536 -3.3536 -0.3496 -0.3496 0.0696 0.0696 0.3587 0.3587 0.3654 0.3654 0.5886 0.5886 0.9209 0.9209 2.7312 2.7312 2.7356 2.7356 12.7834 12.7834 12.7976 12.7976 13.0426 13.0426 13.1225 13.1225 k = 0.5000 0.4654-0.0000 ( 2354 PWs) bands (ev): -17.6518 -17.6518 -16.4658 -16.4658 -15.2540 -15.2540 -15.2483 -15.2483 -5.5871 -5.5871 -5.3299 -5.3299 -3.3640 -3.3640 -3.3523 -3.3523 -0.3504 -0.3504 0.0683 0.0683 0.3571 0.3571 0.3638 0.3638 0.5924 0.5924 0.9176 0.9176 2.7315 2.7315 2.7359 2.7359 12.7827 12.7827 12.7968 12.7968 13.0459 13.0459 13.1243 13.1243 k = 0.5000 0.4654-0.0000 ( 2354 PWs) bands (ev): -17.6518 -17.6518 -16.4658 -16.4658 -15.2540 -15.2540 -15.2483 -15.2483 -5.5871 -5.5871 -5.3299 -5.3299 -3.3640 -3.3640 -3.3523 -3.3523 -0.3504 -0.3504 0.0683 0.0683 0.3571 0.3571 0.3638 0.3638 0.5924 0.5924 0.9176 0.9176 2.7315 2.7315 2.7359 2.7359 12.7827 12.7827 12.7968 12.7968 13.0459 13.0459 13.1243 13.1243 k = 0.4933 0.4726 0.0099 ( 2354 PWs) bands (ev): -17.6517 -17.6517 -16.4660 -16.4657 -15.2541 -15.2538 -15.2483 -15.2483 -5.5873 -5.5872 -5.3305 -5.3299 -3.3643 -3.3639 -3.3526 -3.3521 -0.3529 -0.3513 0.0614 0.0645 0.3544 0.3560 0.3687 0.3713 0.5951 0.5961 0.9192 0.9197 2.7309 2.7313 2.7353 2.7356 12.7799 12.7822 12.7950 12.7955 13.0469 13.0491 13.1260 13.1264 k = 0.4865 0.4799 0.0198 ( 2353 PWs) bands (ev): -17.6516 -17.6516 -16.4662 -16.4657 -15.2543 -15.2536 -15.2482 -15.2482 -5.5879 -5.5876 -5.3316 -5.3304 -3.3651 -3.3645 -3.3527 -3.3516 -0.3589 -0.3557 0.0461 0.0518 0.3422 0.3441 0.3919 0.3952 0.6034 0.6052 0.9245 0.9254 2.7293 2.7302 2.7339 2.7346 12.7740 12.7786 12.7901 12.7913 13.0520 13.0562 13.1318 13.1325 k = 0.4798 0.4871 0.0297 ( 2353 PWs) bands (ev): -17.6515 -17.6515 -16.4665 -16.4657 -15.2544 -15.2534 -15.2480 -15.2479 -5.5891 -5.5887 -5.3329 -5.3311 -3.3671 -3.3664 -3.3520 -3.3500 -0.3685 -0.3639 0.0269 0.0346 0.3233 0.3255 0.4268 0.4305 0.6156 0.6180 0.9335 0.9348 2.7266 2.7280 2.7320 2.7330 12.7652 12.7714 12.7828 12.7849 13.0605 13.0661 13.1417 13.1425 k = 0.4730 0.4944 0.0396 ( 2341 PWs) bands (ev): -17.6513 -17.6513 -16.4667 -16.4658 -15.2547 -15.2533 -15.2477 -15.2473 -5.5912 -5.5907 -5.3339 -5.3316 -3.3708 -3.3701 -3.3499 -3.3470 -0.3820 -0.3762 0.0077 0.0168 0.2999 0.3024 0.4692 0.4732 0.6300 0.6328 0.9460 0.9477 2.7227 2.7246 2.7297 2.7308 12.7535 12.7607 12.7739 12.7773 13.0717 13.0781 13.1559 13.1566 k = 0.4663 0.5016 0.0495 ( 2337 PWs) bands (ev): -17.6511 -17.6511 -16.4670 -16.4658 -15.2551 -15.2534 -15.2470 -15.2464 -5.5948 -5.5942 -5.3343 -5.3315 -3.3763 -3.3754 -3.3465 -3.3427 -0.3996 -0.3927 -0.0089 0.0011 0.2737 0.2764 0.5162 0.5203 0.6456 0.6485 0.9620 0.9640 2.7176 2.7199 2.7270 2.7282 12.7389 12.7466 12.7642 12.7690 13.0846 13.0914 13.1741 13.1747 k = 0.4595 0.5089 0.0594 ( 2339 PWs) bands (ev): -17.6510 -17.6509 -16.4673 -16.4658 -15.2557 -15.2538 -15.2461 -15.2452 -5.6006 -5.5997 -5.3334 -5.3301 -3.3832 -3.3823 -3.3419 -3.3374 -0.4210 -0.4134 -0.0215 -0.0109 0.2457 0.2485 0.5655 0.5696 0.6621 0.6650 0.9812 0.9834 2.7111 2.7139 2.7239 2.7252 12.7217 12.7294 12.7543 12.7603 13.0990 13.1058 13.1959 13.1969 k = 0.4528 0.5161 0.0693 ( 2331 PWs) bands (ev): -17.6509 -17.6508 -16.4675 -16.4658 -15.2564 -15.2543 -15.2448 -15.2437 -5.6089 -5.6079 -5.3306 -5.3269 -3.3916 -3.3905 -3.3364 -3.3312 -0.4458 -0.4378 -0.0295 -0.0186 0.2167 0.2195 0.6135 0.6179 0.6818 0.6839 1.0032 1.0057 2.7035 2.7066 2.7203 2.7217 12.7019 12.7095 12.7447 12.7517 13.1147 13.1212 13.2208 13.2224 k = 0.4460 0.5234 0.0792 ( 2327 PWs) bands (ev): -17.6509 -17.6509 -16.4675 -16.4656 -15.2573 -15.2549 -15.2432 -15.2418 -5.6204 -5.6192 -5.3254 -5.3213 -3.4012 -3.4000 -3.3301 -3.3242 -0.4736 -0.4653 -0.0329 -0.0220 0.1871 0.1899 0.6522 0.6576 0.7109 0.7130 1.0277 1.0304 2.6946 2.6982 2.7163 2.7177 12.6797 12.6871 12.7357 12.7434 13.1317 13.1378 13.2484 13.2507 k = 0.4393 0.5306 0.0892 ( 2323 PWs) bands (ev): -17.6511 -17.6511 -16.4673 -16.4652 -15.2582 -15.2557 -15.2414 -15.2397 -5.6354 -5.6339 -5.3174 -5.3131 -3.4121 -3.4108 -3.3231 -3.3165 -0.5034 -0.4951 -0.0320 -0.0214 0.1574 0.1602 0.6756 0.6817 0.7554 0.7583 1.0543 1.0570 2.6845 2.6884 2.7118 2.7133 12.6552 12.6626 12.7274 12.7356 13.1500 13.1558 13.2783 13.2811 k = 0.4325 0.5379 0.0991 ( 2327 PWs) bands (ev): -17.6516 -17.6516 -16.4669 -16.4645 -15.2592 -15.2565 -15.2392 -15.2373 -5.6538 -5.6521 -5.3067 -5.3021 -3.4242 -3.4227 -3.3155 -3.3083 -0.5345 -0.5264 -0.0275 -0.0171 0.1278 0.1306 0.6907 0.6969 0.8089 0.8119 1.0824 1.0853 2.6731 2.6775 2.7069 2.7085 12.6288 12.6360 12.7200 12.7286 13.1697 13.1752 13.3099 13.3133 k = 0.4258 0.5451 0.1090 ( 2327 PWs) bands (ev): -17.6524 -17.6524 -16.4661 -16.4635 -15.2602 -15.2573 -15.2369 -15.2347 -5.6758 -5.6738 -5.2931 -5.2883 -3.4374 -3.4358 -3.3074 -3.2997 -0.5664 -0.5584 -0.0198 -0.0097 0.0987 0.1014 0.7027 0.7089 0.8656 0.8684 1.1118 1.1148 2.6605 2.6652 2.7016 2.7033 12.6006 12.6077 12.7137 12.7226 13.1909 13.1961 13.3429 13.3467 k = 0.4190 0.5524 0.1189 ( 2319 PWs) bands (ev): -17.6537 -17.6536 -16.4648 -16.4621 -15.2612 -15.2582 -15.2342 -15.2318 -5.7010 -5.6988 -5.2770 -5.2720 -3.4517 -3.4499 -3.2988 -3.2906 -0.5983 -0.5905 -0.0093 0.0004 0.0702 0.0728 0.7131 0.7195 0.9235 0.9261 1.1421 1.1453 2.6467 2.6518 2.6959 2.6977 12.5708 12.5779 12.7084 12.7174 13.2136 13.2185 13.3770 13.3812 k = 0.4123 0.5596 0.1288 ( 2319 PWs) bands (ev): -17.6554 -17.6553 -16.4630 -16.4602 -15.2622 -15.2589 -15.2313 -15.2287 -5.7294 -5.7269 -5.2585 -5.2534 -3.4670 -3.4651 -3.2899 -3.2812 -0.6298 -0.6222 0.0033 0.0130 0.0428 0.0450 0.7228 0.7293 0.9817 0.9840 1.1731 1.1767 2.6316 2.6371 2.6899 2.6917 12.5396 12.5468 12.7042 12.7134 13.2377 13.2424 13.4118 13.4163 k = 0.4055 0.5669 0.1387 ( 2319 PWs) bands (ev): -17.6576 -17.6575 -16.4606 -16.4576 -15.2630 -15.2597 -15.2282 -15.2254 -5.7604 -5.7577 -5.2379 -5.2327 -3.4834 -3.4813 -3.2808 -3.2717 -0.6605 -0.6530 0.0114 0.0175 0.0227 0.0285 0.7320 0.7387 1.0397 1.0415 1.2048 1.2087 2.6154 2.6211 2.6835 2.6854 12.5074 12.5147 12.7010 12.7103 13.2632 13.2677 13.4470 13.4517 k = 0.3988 0.5741 0.1486 ( 2319 PWs) bands (ev): -17.6605 -17.6604 -16.4575 -16.4543 -15.2638 -15.2603 -15.2249 -15.2218 -5.7941 -5.7912 -5.2155 -5.2101 -3.5006 -3.4984 -3.2716 -3.2620 -0.6900 -0.6827 -0.0113 -0.0082 0.0368 0.0447 0.7408 0.7477 1.0969 1.0980 1.2371 1.2417 2.5979 2.6040 2.6769 2.6788 12.4744 12.4817 12.6990 12.7083 13.2901 13.2943 13.4824 13.4873 k = 0.3920 0.5814 0.1585 ( 2321 PWs) bands (ev): -17.6641 -17.6641 -16.4536 -16.4503 -15.2645 -15.2608 -15.2213 -15.2181 -5.8300 -5.8270 -5.1916 -5.1861 -3.5187 -3.5164 -3.2623 -3.2524 -0.7182 -0.7110 -0.0357 -0.0329 0.0553 0.0630 0.7495 0.7566 1.1520 1.1528 1.2706 1.2761 2.5792 2.5856 2.6700 2.6719 12.4407 12.4481 12.6979 12.7073 13.3181 13.3222 13.5176 13.5227 k = 0.3853 0.5886 0.1684 ( 2321 PWs) bands (ev): -17.6685 -17.6685 -16.4487 -16.4453 -15.2650 -15.2612 -15.2175 -15.2141 -5.8681 -5.8649 -5.1663 -5.1607 -3.5376 -3.5351 -3.2530 -3.2428 -0.7447 -0.7377 -0.0590 -0.0564 0.0754 0.0828 0.7582 0.7655 1.2034 1.2052 1.3060 1.3128 2.5594 2.5662 2.6629 2.6648 12.4066 12.4142 12.6979 12.7072 13.3473 13.3512 13.5524 13.5576 k = 0.3785 0.5959 0.1783 ( 2317 PWs) bands (ev): -17.6738 -17.6738 -16.4429 -16.4394 -15.2654 -15.2615 -15.2136 -15.2099 -5.9080 -5.9047 -5.1400 -5.1342 -3.5573 -3.5547 -3.2438 -3.2333 -0.7695 -0.7625 -0.0808 -0.0784 0.0969 0.1041 0.7668 0.7743 1.2499 1.2531 1.3448 1.3530 2.5385 2.5456 2.6556 2.6576 12.3723 12.3801 12.6987 12.7081 13.3773 13.3811 13.5865 13.5918 k = 0.3718 0.6031 0.1882 ( 2319 PWs) bands (ev): -17.6801 -17.6800 -16.4360 -16.4324 -15.2655 -15.2616 -15.2094 -15.2055 -5.9496 -5.9463 -5.1128 -5.1069 -3.5777 -3.5749 -3.2348 -3.2240 -0.7924 -0.7854 -0.1012 -0.0989 0.1197 0.1267 0.7754 0.7831 1.2904 1.2947 1.3882 1.3974 2.5166 2.5240 2.6482 2.6503 12.3379 12.3459 12.7005 12.7098 13.4079 13.4116 13.6197 13.6250 k = 0.3650 0.6104 0.1981 ( 2321 PWs) bands (ev): -17.6873 -17.6872 -16.4279 -16.4242 -15.2655 -15.2615 -15.2050 -15.2010 -5.9929 -5.9894 -5.0849 -5.0790 -3.5987 -3.5957 -3.2261 -3.2151 -0.8132 -0.8063 -0.1199 -0.1178 0.1436 0.1504 0.7840 0.7919 1.3253 1.3300 1.4360 1.4456 2.4938 2.5014 2.6408 2.6428 12.3038 12.3120 12.7030 12.7123 13.4389 13.4424 13.6516 13.6570 k = 0.3583 0.6176 0.2080 ( 2325 PWs) bands (ev): -17.6956 -17.6955 -16.4185 -16.4148 -15.2653 -15.2612 -15.2004 -15.1962 -6.0375 -6.0340 -5.0566 -5.0505 -3.6202 -3.6172 -3.2177 -3.2065 -0.8320 -0.8251 -0.1368 -0.1349 0.1686 0.1751 0.7927 0.8008 1.3555 1.3603 1.4867 1.4962 2.4702 2.4780 2.6333 2.6354 12.2700 12.2784 12.7063 12.7155 13.4699 13.4732 13.6820 13.6875 k = 0.3583 0.6176 0.2080 ( 2325 PWs) bands (ev): -17.6956 -17.6955 -16.4185 -16.4148 -15.2653 -15.2612 -15.2004 -15.1962 -6.0375 -6.0340 -5.0566 -5.0505 -3.6202 -3.6172 -3.2177 -3.2065 -0.8320 -0.8251 -0.1368 -0.1349 0.1686 0.1751 0.7927 0.8008 1.3555 1.3603 1.4867 1.4962 2.4702 2.4780 2.6333 2.6354 12.2700 12.2784 12.7063 12.7155 13.4699 13.4732 13.6820 13.6875 k = 0.3459 0.6136 0.2135 ( 2327 PWs) bands (ev): -17.7013 -17.7013 -16.4120 -16.4082 -15.2650 -15.2608 -15.1978 -15.1935 -6.0655 -6.0620 -5.0383 -5.0321 -3.6328 -3.6297 -3.2139 -3.2026 -0.8408 -0.8339 -0.1449 -0.1430 0.1832 0.1896 0.7956 0.8039 1.3716 1.3764 1.5161 1.5256 2.4570 2.4649 2.6291 2.6312 12.2519 12.2604 12.7084 12.7176 13.4855 13.4887 13.6976 13.7032 k = 0.3336 0.6096 0.2190 ( 2325 PWs) bands (ev): -17.7087 -17.7086 -16.4034 -16.3996 -15.2643 -15.2601 -15.1949 -15.1905 -6.0988 -6.0953 -5.0155 -5.0093 -3.6462 -3.6430 -3.2117 -3.2003 -0.8477 -0.8408 -0.1514 -0.1494 0.1989 0.2051 0.7952 0.8037 1.3886 1.3936 1.5470 1.5564 2.4439 2.4519 2.6246 2.6269 12.2347 12.2434 12.7108 12.7200 13.4981 13.5012 13.7117 13.7173 k = 0.3212 0.6056 0.2245 ( 2324 PWs) bands (ev): -17.7175 -17.7175 -16.3932 -16.3894 -15.2632 -15.2590 -15.1918 -15.1873 -6.1363 -6.1329 -4.9891 -4.9828 -3.6603 -3.6570 -3.2110 -3.1995 -0.8527 -0.8458 -0.1566 -0.1543 0.2156 0.2217 0.7915 0.8004 1.4063 1.4116 1.5788 1.5881 2.4311 2.4392 2.6201 2.6225 12.2187 12.2274 12.7135 12.7227 13.5076 13.5105 13.7245 13.7302 k = 0.3089 0.6016 0.2299 ( 2334 PWs) bands (ev): -17.7275 -17.7275 -16.3816 -16.3777 -15.2618 -15.2576 -15.1886 -15.1840 -6.1772 -6.1737 -4.9600 -4.9537 -3.6750 -3.6716 -3.2117 -3.2002 -0.8559 -0.8491 -0.1604 -0.1578 0.2333 0.2392 0.7850 0.7943 1.4244 1.4301 1.6112 1.6204 2.4189 2.4270 2.6154 2.6180 12.2036 12.2124 12.7165 12.7257 13.5139 13.5167 13.7363 13.7418 k = 0.2965 0.5976 0.2354 ( 2336 PWs) bands (ev): -17.7386 -17.7386 -16.3687 -16.3649 -15.2601 -15.2558 -15.1852 -15.1804 -6.2205 -6.2171 -4.9289 -4.9226 -3.6900 -3.6865 -3.2138 -3.2023 -0.8575 -0.8507 -0.1630 -0.1600 0.2520 0.2577 0.7761 0.7858 1.4424 1.4486 1.6436 1.6528 2.4076 2.4156 2.6108 2.6137 12.1898 12.1986 12.7199 12.7291 13.5173 13.5200 13.7470 13.7525 k = 0.2842 0.5936 0.2409 ( 2334 PWs) bands (ev): -17.7505 -17.7505 -16.3550 -16.3512 -15.2580 -15.2537 -15.1815 -15.1767 -6.2655 -6.2621 -4.8964 -4.8901 -3.7051 -3.7016 -3.2173 -3.2058 -0.8575 -0.8507 -0.1645 -0.1611 0.2716 0.2771 0.7652 0.7755 1.4600 1.4667 1.6758 1.6850 2.3973 2.4053 2.6063 2.6095 12.1771 12.1859 12.7238 12.7330 13.5178 13.5204 13.7567 13.7621 k = 0.2718 0.5895 0.2464 ( 2338 PWs) bands (ev): -17.7630 -17.7630 -16.3406 -16.3368 -15.2556 -15.2513 -15.1777 -15.1728 -6.3117 -6.3084 -4.8631 -4.8568 -3.7203 -3.7167 -3.2221 -3.2106 -0.8559 -0.8493 -0.1651 -0.1613 0.2919 0.2972 0.7528 0.7637 1.4764 1.4837 1.7073 1.7165 2.3884 2.3963 2.6020 2.6056 12.1656 12.1743 12.7280 12.7372 13.5157 13.5182 13.7654 13.7707 k = 0.2594 0.5855 0.2519 ( 2334 PWs) bands (ev): -17.7759 -17.7759 -16.3258 -16.3221 -15.2529 -15.2486 -15.1737 -15.1687 -6.3584 -6.3552 -4.8295 -4.8232 -3.7352 -3.7316 -3.2281 -3.2166 -0.8530 -0.8464 -0.1648 -0.1606 0.3129 0.3180 0.7394 0.7510 1.4913 1.4991 1.7380 1.7471 2.3810 2.3889 2.5981 2.6021 12.1553 12.1638 12.7327 12.7418 13.5112 13.5136 13.7731 13.7783 k = 0.2471 0.5815 0.2573 ( 2335 PWs) bands (ev): -17.7892 -17.7891 -16.3107 -16.3071 -15.2499 -15.2456 -15.1695 -15.1644 -6.4052 -6.4021 -4.7960 -4.7897 -3.7496 -3.7460 -3.2353 -3.2239 -0.8488 -0.8423 -0.1640 -0.1593 0.3342 0.3392 0.7256 0.7378 1.5042 1.5125 1.7674 1.7764 2.3755 2.3831 2.5948 2.5992 12.1461 12.1546 12.7378 12.7468 13.5046 13.5070 13.7798 13.7849 k = 0.2347 0.5775 0.2628 ( 2336 PWs) bands (ev): -17.8025 -17.8025 -16.2957 -16.2921 -15.2467 -15.2425 -15.1651 -15.1599 -6.4518 -6.4488 -4.7628 -4.7566 -3.7635 -3.7597 -3.2436 -3.2322 -0.8434 -0.8370 -0.1625 -0.1575 0.3555 0.3604 0.7118 0.7249 1.5144 1.5232 1.7953 1.8042 2.3717 2.3793 2.5922 2.5970 12.1381 12.1464 12.7432 12.7521 13.4963 13.4986 13.7854 13.7904 k = 0.2224 0.5735 0.2683 ( 2336 PWs) bands (ev): -17.8159 -17.8158 -16.2807 -16.2772 -15.2434 -15.2392 -15.1605 -15.1553 -6.4977 -6.4948 -4.7303 -4.7243 -3.7764 -3.7726 -3.2529 -3.2417 -0.8369 -0.8306 -0.1607 -0.1553 0.3762 0.3811 0.6990 0.7129 1.5217 1.5309 1.8217 1.8304 2.3699 2.3772 2.5907 2.5959 12.1313 12.1394 12.7490 12.7578 13.4864 13.4888 13.7900 13.7948 k = 0.2100 0.5695 0.2738 ( 2334 PWs) bands (ev): -17.8291 -17.8290 -16.2661 -16.2627 -15.2399 -15.2357 -15.1557 -15.1505 -6.5427 -6.5399 -4.6989 -4.6929 -3.7883 -3.7844 -3.2633 -3.2522 -0.8294 -0.8233 -0.1585 -0.1528 0.3956 0.4006 0.6881 0.7029 1.5256 1.5352 1.8465 1.8549 2.3697 2.3768 2.5903 2.5960 12.1256 12.1334 12.7550 12.7636 13.4752 13.4777 13.7936 13.7983 k = 0.1977 0.5655 0.2793 ( 2327 PWs) bands (ev): -17.8420 -17.8420 -16.2519 -16.2486 -15.2363 -15.2323 -15.1507 -15.1456 -6.5864 -6.5837 -4.6687 -4.6629 -3.7989 -3.7949 -3.2745 -3.2635 -0.8211 -0.8151 -0.1561 -0.1501 0.4127 0.4178 0.6803 0.6959 1.5259 1.5359 1.8697 1.8778 2.3708 2.3778 2.5915 2.5976 12.1210 12.1286 12.7612 12.7697 13.4631 13.4656 13.7963 13.8008 k = 0.1853 0.5615 0.2847 ( 2330 PWs) bands (ev): -17.8546 -17.8545 -16.2382 -16.2351 -15.2327 -15.2288 -15.1456 -15.1405 -6.6287 -6.6261 -4.6400 -4.6344 -3.8081 -3.8040 -3.2866 -3.2758 -0.8120 -0.8062 -0.1536 -0.1474 0.4262 0.4314 0.6770 0.6933 1.5225 1.5327 1.8914 1.8990 2.3728 2.3797 2.5945 2.6008 12.1174 12.1247 12.7675 12.7757 13.4502 13.4529 13.7982 13.8025 k = 0.1730 0.5575 0.2902 ( 2328 PWs) bands (ev): -17.8667 -17.8667 -16.2252 -16.2222 -15.2291 -15.2253 -15.1404 -15.1354 -6.6693 -6.6668 -4.6130 -4.6076 -3.8156 -3.8114 -3.2994 -3.2888 -0.8024 -0.7968 -0.1510 -0.1446 0.4350 0.4402 0.6798 0.6964 1.5153 1.5257 1.9115 1.9187 2.3753 2.3820 2.5994 2.6059 12.1148 12.1218 12.7738 12.7818 13.4368 13.4396 13.7993 13.8034 k = 0.1606 0.5534 0.2957 ( 2329 PWs) bands (ev): -17.8783 -17.8783 -16.2129 -16.2100 -15.2255 -15.2219 -15.1351 -15.1303 -6.7079 -6.7056 -4.5880 -4.5828 -3.8213 -3.8170 -3.3129 -3.3024 -0.7922 -0.7869 -0.1484 -0.1419 0.4387 0.4436 0.6893 0.7057 1.5044 1.5150 1.9303 1.9371 2.3778 2.3842 2.6063 2.6128 12.1131 12.1198 12.7801 12.7877 13.4231 13.4259 13.7998 13.8038 k = 0.1483 0.5494 0.3012 ( 2333 PWs) bands (ev): -17.8893 -17.8893 -16.2014 -16.1987 -15.2221 -15.2187 -15.1298 -15.1251 -6.7444 -6.7422 -4.5649 -4.5601 -3.8251 -3.8207 -3.3268 -3.3167 -0.7819 -0.7767 -0.1459 -0.1393 0.4374 0.4417 0.7053 0.7211 1.4901 1.5007 1.9478 1.9541 2.3799 2.3861 2.6151 2.6214 12.1123 12.1186 12.7861 12.7934 13.4093 13.4123 13.7998 13.8036 k = 0.1359 0.5454 0.3067 ( 2331 PWs) bands (ev): -17.8997 -17.8996 -16.1907 -16.1881 -15.2189 -15.2157 -15.1244 -15.1200 -6.7786 -6.7766 -4.5441 -4.5395 -3.8270 -3.8225 -3.3412 -3.3314 -0.7713 -0.7665 -0.1434 -0.1369 0.4321 0.4358 0.7268 0.7419 1.4726 1.4833 1.9641 1.9699 2.3815 2.3873 2.6255 2.6315 12.1123 12.1181 12.7918 12.7988 13.3957 13.3987 13.7995 13.8031 k = 0.1235 0.5414 0.3121 ( 2334 PWs) bands (ev): -17.9092 -17.9092 -16.1808 -16.1785 -15.2158 -15.2129 -15.1192 -15.1151 -6.8104 -6.8086 -4.5254 -4.5213 -3.8270 -3.8224 -3.3558 -3.3463 -0.7608 -0.7562 -0.1411 -0.1347 0.4238 0.4271 0.7527 0.7669 1.4522 1.4629 1.9792 1.9844 2.3823 2.3878 2.6371 2.6427 12.1129 12.1183 12.7972 12.8038 13.3824 13.3855 13.7989 13.8023 k = 0.1112 0.5374 0.3176 ( 2334 PWs) bands (ev): -17.9181 -17.9180 -16.1719 -16.1698 -15.2129 -15.2103 -15.1141 -15.1104 -6.8396 -6.8379 -4.5091 -4.5053 -3.8251 -3.8205 -3.3705 -3.3614 -0.7505 -0.7463 -0.1390 -0.1327 0.4138 0.4169 0.7816 0.7951 1.4293 1.4399 1.9931 1.9978 2.3826 2.3875 2.6494 2.6546 12.1140 12.1190 12.8021 12.8082 13.3697 13.3727 13.7982 13.8014 k = 0.0988 0.5334 0.3231 ( 2334 PWs) bands (ev): -17.9260 -17.9260 -16.1639 -16.1620 -15.2103 -15.2079 -15.1093 -15.1059 -6.8660 -6.8645 -4.4949 -4.4916 -3.8215 -3.8169 -3.3850 -3.3764 -0.7406 -0.7367 -0.1370 -0.1310 0.4030 0.4059 0.8127 0.8255 1.4043 1.4148 2.0057 2.0099 2.3823 2.3868 2.6620 2.6666 12.1156 12.1201 12.8065 12.8121 13.3578 13.3607 13.7975 13.8004 k = 0.0865 0.5294 0.3286 ( 2332 PWs) bands (ev): -17.9332 -17.9331 -16.1568 -16.1551 -15.2080 -15.2058 -15.1048 -15.1017 -6.8896 -6.8883 -4.4829 -4.4800 -3.8166 -3.8121 -3.3991 -3.3911 -0.7312 -0.7277 -0.1351 -0.1296 0.3922 0.3949 0.8452 0.8574 1.3775 1.3879 2.0170 2.0207 2.3816 2.3856 2.6744 2.6784 12.1175 12.1215 12.8104 12.8155 13.3468 13.3496 13.7968 13.7994 k = 0.0741 0.5254 0.3341 ( 2335 PWs) bands (ev): -17.9394 -17.9394 -16.1506 -16.1491 -15.2059 -15.2040 -15.1007 -15.0980 -6.9103 -6.9091 -4.4729 -4.4704 -3.8107 -3.8064 -3.4125 -3.4052 -0.7226 -0.7195 -0.1335 -0.1284 0.3819 0.3845 0.8785 0.8901 1.3495 1.3597 2.0270 2.0302 2.3807 2.3841 2.6860 2.6894 12.1195 12.1230 12.8137 12.8182 13.3370 13.3395 13.7962 13.7985 k = 0.0618 0.5213 0.3395 ( 2332 PWs) bands (ev): -17.9447 -17.9447 -16.1454 -16.1441 -15.2041 -15.2025 -15.0970 -15.0948 -6.9279 -6.9269 -4.4648 -4.4627 -3.8041 -3.8002 -3.4248 -3.4184 -0.7149 -0.7123 -0.1320 -0.1276 0.3727 0.3749 0.9120 0.9230 1.3207 1.3306 2.0356 2.0383 2.3797 2.3825 2.6965 2.6993 12.1216 12.1246 12.8165 12.8203 13.3285 13.3307 13.7957 13.7977 k = 0.0494 0.5173 0.3450 ( 2334 PWs) bands (ev): -17.9491 -17.9491 -16.1410 -16.1401 -15.2026 -15.2013 -15.0939 -15.0921 -6.9424 -6.9416 -4.4584 -4.4568 -3.7976 -3.7941 -3.4356 -3.4302 -0.7083 -0.7062 -0.1307 -0.1270 0.3647 0.3667 0.9448 0.9550 1.2919 1.3014 2.0428 2.0449 2.3787 2.3810 2.7055 2.7078 12.1236 12.1260 12.8187 12.8219 13.3213 13.3232 13.7954 13.7970 k = 0.0371 0.5133 0.3505 ( 2332 PWs) bands (ev): -17.9526 -17.9525 -16.1377 -16.1369 -15.2013 -15.2004 -15.0914 -15.0900 -6.9537 -6.9531 -4.4536 -4.4523 -3.7915 -3.7887 -3.4445 -3.4402 -0.7029 -0.7013 -0.1296 -0.1267 0.3584 0.3599 0.9759 0.9851 1.2645 1.2731 2.0485 2.0501 2.3779 2.3796 2.7129 2.7146 12.1253 12.1271 12.8205 12.8229 13.3157 13.3172 13.7952 13.7965 k = 0.0247 0.5093 0.3560 ( 2330 PWs) bands (ev): -17.9550 -17.9550 -16.1352 -16.1347 -15.2004 -15.1998 -15.0894 -15.0885 -6.9618 -6.9614 -4.4502 -4.4494 -3.7865 -3.7845 -3.4510 -3.4480 -0.6989 -0.6978 -0.1286 -0.1266 0.3538 0.3549 1.0036 1.0109 1.2405 1.2475 2.0527 2.0537 2.3773 2.3785 2.7184 2.7195 12.1267 12.1280 12.8219 12.8235 13.3117 13.3127 13.7952 13.7960 k = 0.0124 0.5053 0.3615 ( 2329 PWs) bands (ev): -17.9565 -17.9565 -16.1337 -16.1335 -15.1998 -15.1995 -15.0882 -15.0877 -6.9666 -6.9664 -4.4481 -4.4477 -3.7831 -3.7820 -3.4548 -3.4532 -0.6963 -0.6958 -0.1278 -0.1268 0.3511 0.3516 1.0246 1.0289 1.2236 1.2278 2.0553 2.0558 2.3771 2.3777 2.7219 2.7224 12.1278 12.1284 12.8229 12.8237 13.3094 13.3099 13.7952 13.7956 k = 0.0000 0.5013 0.3670 ( 2336 PWs) bands (ev): -17.9570 -17.9570 -16.1331 -16.1331 -15.1995 -15.1995 -15.0876 -15.0876 -6.9682 -6.9682 -4.4473 -4.4473 -3.7815 -3.7815 -3.4555 -3.4555 -0.6953 -0.6953 -0.1272 -0.1272 0.3504 0.3504 1.0341 1.0341 1.2187 1.2187 2.0564 2.0564 2.3772 2.3772 2.7232 2.7232 12.1283 12.1283 12.8234 12.8234 13.3088 13.3088 13.7954 13.7954 k = 0.0000 0.5013 0.3670 ( 2336 PWs) bands (ev): -17.9570 -17.9570 -16.1331 -16.1331 -15.1995 -15.1995 -15.0876 -15.0876 -6.9682 -6.9682 -4.4473 -4.4473 -3.7815 -3.7815 -3.4555 -3.4555 -0.6953 -0.6953 -0.1272 -0.1272 0.3504 0.3504 1.0341 1.0341 1.2187 1.2187 2.0564 2.0564 2.3772 2.3772 2.7232 2.7232 12.1283 12.1283 12.8234 12.8234 13.3088 13.3088 13.7954 13.7954 k = 0.0069 0.4938 0.3771 ( 2330 PWs) bands (ev): -17.9565 -17.9565 -16.1338 -16.1335 -15.1999 -15.1995 -15.0877 -15.0876 -6.9672 -6.9670 -4.4504 -4.4493 -3.7804 -3.7793 -3.4552 -3.4550 -0.6960 -0.6958 -0.1283 -0.1277 0.3500 0.3507 1.0352 1.0360 1.2190 1.2194 2.0553 2.0562 2.3771 2.3783 2.7226 2.7229 12.1293 12.1293 12.8234 12.8240 13.3059 13.3073 13.7957 13.7976 k = 0.0139 0.4864 0.3873 ( 2330 PWs) bands (ev): -17.9550 -17.9550 -16.1355 -16.1350 -15.2008 -15.2000 -15.0879 -15.0877 -6.9641 -6.9637 -4.4585 -4.4565 -3.7761 -3.7738 -3.4540 -3.4535 -0.6979 -0.6975 -0.1308 -0.1296 0.3495 0.3510 1.0392 1.0407 1.2204 1.2210 2.0530 2.0548 2.3780 2.3804 2.7213 2.7219 12.1323 12.1324 12.8239 12.8251 13.2987 13.3013 13.7985 13.8021 k = 0.0208 0.4789 0.3975 ( 2330 PWs) bands (ev): -17.9526 -17.9526 -16.1382 -16.1374 -15.2022 -15.2010 -15.0883 -15.0880 -6.9588 -6.9582 -4.4715 -4.4685 -3.7688 -3.7654 -3.4520 -3.4512 -0.7010 -0.7003 -0.1348 -0.1331 0.3490 0.3512 1.0460 1.0482 1.2228 1.2237 2.0495 2.0521 2.3799 2.3834 2.7191 2.7200 12.1373 12.1374 12.8248 12.8266 13.2875 13.2912 13.8033 13.8085 k = 0.0278 0.4714 0.4077 ( 2334 PWs) bands (ev): -17.9492 -17.9492 -16.1420 -16.1409 -15.2039 -15.2024 -15.0887 -15.0883 -6.9513 -6.9505 -4.4889 -4.4850 -3.7587 -3.7544 -3.4491 -3.4480 -0.7051 -0.7042 -0.1402 -0.1379 0.3485 0.3514 1.0554 1.0583 1.2262 1.2275 2.0449 2.0483 2.3828 2.3873 2.7162 2.7173 12.1442 12.1444 12.8262 12.8286 13.2731 13.2777 13.8096 13.8162 k = 0.0347 0.4640 0.4179 ( 2330 PWs) bands (ev): -17.9448 -17.9448 -16.1468 -16.1455 -15.2060 -15.2041 -15.0893 -15.0888 -6.9418 -6.9408 -4.5103 -4.5057 -3.7464 -3.7412 -3.4454 -3.4440 -0.7102 -0.7090 -0.1470 -0.1442 0.3482 0.3516 1.0671 1.0706 1.2306 1.2322 2.0393 2.0433 2.3866 2.3920 2.7125 2.7139 12.1531 12.1534 12.8280 12.8310 13.2559 13.2613 13.8167 13.8246 k = 0.0417 0.4565 0.4281 ( 2332 PWs) bands (ev): -17.9395 -17.9395 -16.1526 -16.1510 -15.2085 -15.2062 -15.0900 -15.0895 -6.9301 -6.9290 -4.5352 -4.5300 -3.7322 -3.7263 -3.4409 -3.4393 -0.7161 -0.7147 -0.1551 -0.1517 0.3480 0.3520 1.0809 1.0847 1.2361 1.2380 2.0327 2.0373 2.3913 2.3976 2.7080 2.7098 12.1639 12.1642 12.8301 12.8337 13.2368 13.2426 13.8239 13.8328 k = 0.0486 0.4491 0.4383 ( 2336 PWs) bands (ev): -17.9333 -17.9333 -16.1594 -16.1577 -15.2112 -15.2086 -15.0908 -15.0902 -6.9165 -6.9151 -4.5633 -4.5576 -3.7165 -3.7100 -3.4357 -3.4338 -0.7226 -0.7210 -0.1644 -0.1605 0.3481 0.3526 1.0961 1.1002 1.2427 1.2449 2.0253 2.0304 2.3967 2.4037 2.7028 2.7050 12.1765 12.1769 12.8323 12.8367 13.2162 13.2224 13.8304 13.8403 k = 0.0556 0.4416 0.4485 ( 2336 PWs) bands (ev): -17.9262 -17.9261 -16.1673 -16.1653 -15.2142 -15.2112 -15.0918 -15.0912 -6.9008 -6.8992 -4.5942 -4.5880 -3.6998 -3.6928 -3.4299 -3.4277 -0.7295 -0.7278 -0.1747 -0.1704 0.3486 0.3535 1.1124 1.1166 1.2504 1.2530 2.0173 2.0228 2.4028 2.4105 2.6970 2.6995 12.1909 12.1913 12.8347 12.8398 13.1949 13.2013 13.8358 13.8464 k = 0.0625 0.4341 0.4587 ( 2338 PWs) bands (ev): -17.9182 -17.9181 -16.1762 -16.1740 -15.2173 -15.2141 -15.0929 -15.0922 -6.8831 -6.8814 -4.6274 -4.6209 -3.6823 -3.6748 -3.4235 -3.4210 -0.7368 -0.7348 -0.1861 -0.1813 0.3495 0.3547 1.1292 1.1331 1.2595 1.2625 2.0088 2.0146 2.4095 2.4177 2.6906 2.6934 12.2069 12.2074 12.8370 12.8429 13.1733 13.1798 13.8394 13.8505 k = 0.0694 0.4267 0.4689 ( 2336 PWs) bands (ev): -17.9094 -17.9093 -16.1860 -16.1836 -15.2206 -15.2171 -15.0941 -15.0935 -6.8635 -6.8616 -4.6627 -4.6560 -3.6643 -3.6565 -3.4166 -3.4138 -0.7441 -0.7419 -0.1983 -0.1931 0.3509 0.3564 1.1456 1.1491 1.2700 1.2736 2.0001 2.0061 2.4166 2.4252 2.6836 2.6868 12.2246 12.2251 12.8391 12.8459 13.1519 13.1584 13.8408 13.8524 k = 0.0764 0.4192 0.4791 ( 2332 PWs) bands (ev): -17.8998 -17.8997 -16.1968 -16.1942 -15.2239 -15.2201 -15.0955 -15.0949 -6.8420 -6.8399 -4.6998 -4.6929 -3.6461 -3.6380 -3.4093 -3.4062 -0.7513 -0.7489 -0.2113 -0.2057 0.3528 0.3586 1.1610 1.1638 1.2821 1.2865 1.9915 1.9976 2.4240 2.4329 2.6761 2.6798 12.2437 12.2443 12.8408 12.8485 13.1313 13.1376 13.8396 13.8517 k = 0.0833 0.4118 0.4893 ( 2336 PWs) bands (ev): -17.8894 -17.8893 -16.2086 -16.2058 -15.2272 -15.2232 -15.0971 -15.0964 -6.8188 -6.8165 -4.7386 -4.7315 -3.6280 -3.6196 -3.4016 -3.3983 -0.7582 -0.7557 -0.2251 -0.2191 0.3554 0.3614 1.1746 1.1765 1.2959 1.3013 1.9832 1.9895 2.4314 2.4406 2.6682 2.6723 12.2642 12.2649 12.8418 12.8505 13.1117 13.1179 13.8357 13.8481 k = 0.0903 0.4043 0.4995 ( 2332 PWs) bands (ev): -17.8782 -17.8781 -16.2212 -16.2183 -15.2305 -15.2263 -15.0987 -15.0981 -6.7937 -6.7913 -4.7788 -4.7715 -3.6099 -3.6013 -3.3937 -3.3900 -0.7646 -0.7619 -0.2394 -0.2331 0.3587 0.3648 1.1859 1.1869 1.3114 1.3178 1.9758 1.9822 2.4388 2.4482 2.6600 2.6646 12.2860 12.2868 12.8420 12.8517 13.0938 13.0997 13.8289 13.8415 k = 0.0972 0.3968 0.5097 ( 2334 PWs) bands (ev): -17.8664 -17.8663 -16.2347 -16.2316 -15.2337 -15.2292 -15.1005 -15.1000 -6.7670 -6.7645 -4.8202 -4.8129 -3.5921 -3.5834 -3.3856 -3.3817 -0.7704 -0.7675 -0.2542 -0.2476 0.3627 0.3690 1.1941 1.1948 1.3282 1.3357 1.9695 1.9760 2.4459 2.4554 2.6515 2.6566 12.3089 12.3098 12.8412 12.8520 13.0776 13.0834 13.8192 13.8319 k = 0.1042 0.3894 0.5198 ( 2336 PWs) bands (ev): -17.8540 -17.8539 -16.2490 -16.2458 -15.2368 -15.2321 -15.1025 -15.1019 -6.7387 -6.7360 -4.8627 -4.8553 -3.5747 -3.5659 -3.3775 -3.3732 -0.7754 -0.7722 -0.2694 -0.2625 0.3675 0.3739 1.1990 1.2003 1.3460 1.3544 1.9648 1.9714 2.4525 2.4621 2.6429 2.6486 12.3328 12.3338 12.8393 12.8510 13.0635 13.0692 13.8066 13.8194 k = 0.1111 0.3819 0.5300 ( 2336 PWs) bands (ev): -17.8410 -17.8409 -16.2640 -16.2607 -15.2397 -15.2348 -15.1046 -15.1041 -6.7088 -6.7059 -4.9062 -4.8988 -3.5578 -3.5489 -3.3693 -3.3648 -0.7794 -0.7761 -0.2849 -0.2778 0.3732 0.3796 1.2010 1.2028 1.3643 1.3733 1.9622 1.9689 2.4586 2.4681 2.6343 2.6406 12.3576 12.3587 12.8362 12.8488 13.0517 13.0574 13.7913 13.8042 k = 0.1181 0.3744 0.5402 ( 2336 PWs) bands (ev): -17.8275 -17.8274 -16.2797 -16.2762 -15.2424 -15.2373 -15.1067 -15.1063 -6.6774 -6.6744 -4.9506 -4.9431 -3.5414 -3.5324 -3.3613 -3.3565 -0.7823 -0.7788 -0.3007 -0.2933 0.3797 0.3862 1.1999 1.2022 1.3825 1.3921 1.9619 1.9688 2.4637 2.4733 2.6258 2.6328 12.3830 12.3842 12.8320 12.8454 13.0422 13.0479 13.7735 13.7865 k = 0.1250 0.3670 0.5504 ( 2334 PWs) bands (ev): -17.8136 -17.8135 -16.2959 -16.2924 -15.2448 -15.2396 -15.1090 -15.1086 -6.6446 -6.6415 -4.9957 -4.9883 -3.5256 -3.5165 -3.3534 -3.3484 -0.7841 -0.7804 -0.3166 -0.3091 0.3872 0.3937 1.1958 1.1984 1.4003 1.4102 1.9643 1.9715 2.4679 2.4773 2.6176 2.6252 12.4089 12.4103 12.8269 12.8409 13.0349 13.0406 13.7535 13.7665 k = 0.1319 0.3595 0.5606 ( 2334 PWs) bands (ev): -17.7994 -17.7993 -16.3126 -16.3090 -15.2470 -15.2417 -15.1114 -15.1110 -6.6104 -6.6072 -5.0415 -5.0341 -3.5104 -3.5013 -3.3458 -3.3406 -0.7847 -0.7807 -0.3327 -0.3250 0.3957 0.4022 1.1885 1.1914 1.4174 1.4275 1.9695 1.9770 2.4709 2.4802 2.6098 2.6180 12.4351 12.4367 12.8212 12.8356 13.0295 13.0353 13.7315 13.7445 k = 0.1389 0.3521 0.5708 ( 2340 PWs) bands (ev): -17.7849 -17.7848 -16.3296 -16.3259 -15.2489 -15.2435 -15.1138 -15.1135 -6.5750 -6.5716 -5.0879 -5.0805 -3.4959 -3.4868 -3.3386 -3.3331 -0.7840 -0.7797 -0.3488 -0.3410 0.4053 0.4117 1.1780 1.1810 1.4336 1.4437 1.9777 1.9855 2.4727 2.4817 2.6025 2.6113 12.4613 12.4632 12.8153 12.8298 13.0257 13.0317 13.7079 13.7209 k = 0.1458 0.3446 0.5810 ( 2340 PWs) bands (ev): -17.7703 -17.7702 -16.3469 -16.3431 -15.2506 -15.2451 -15.1163 -15.1161 -6.5383 -6.5349 -5.1348 -5.1274 -3.4820 -3.4730 -3.3318 -3.3261 -0.7819 -0.7774 -0.3650 -0.3571 0.4159 0.4223 1.1644 1.1675 1.4489 1.4589 1.9886 1.9967 2.4732 2.4819 2.5958 2.6051 12.4875 12.4896 12.8095 12.8240 13.0232 13.0293 13.6831 13.6959 k = 0.1528 0.3371 0.5912 ( 2342 PWs) bands (ev): -17.7556 -17.7555 -16.3642 -16.3604 -15.2520 -15.2464 -15.1189 -15.1187 -6.5006 -6.4970 -5.1821 -5.1747 -3.4689 -3.4599 -3.3254 -3.3195 -0.7786 -0.7737 -0.3812 -0.3732 0.4276 0.4341 1.1477 1.1508 1.4633 1.4730 2.0020 2.0105 2.4724 2.4809 2.5895 2.5992 12.5133 12.5157 12.8042 12.8185 13.0216 13.0278 13.6572 13.6700 k = 0.1597 0.3297 0.6014 ( 2344 PWs) bands (ev): -17.7410 -17.7409 -16.3815 -16.3776 -15.2532 -15.2475 -15.1214 -15.1212 -6.4618 -6.4581 -5.2298 -5.2224 -3.4564 -3.4475 -3.3195 -3.3135 -0.7739 -0.7687 -0.3974 -0.3894 0.4406 0.4470 1.1281 1.1312 1.4768 1.4861 2.0175 2.0263 2.4707 2.4787 2.5838 2.5936 12.5384 12.5413 12.7996 12.8136 13.0207 13.0271 13.6308 13.6434 k = 0.1667 0.3222 0.6116 ( 2346 PWs) bands (ev): -17.7266 -17.7265 -16.3986 -16.3946 -15.2540 -15.2483 -15.1240 -15.1238 -6.4220 -6.4182 -5.2778 -5.2703 -3.4447 -3.4359 -3.3142 -3.3081 -0.7679 -0.7624 -0.4135 -0.4054 0.4547 0.4612 1.1059 1.1089 1.4894 1.4984 2.0347 2.0438 2.4681 2.4757 2.5782 2.5881 12.5627 12.5662 12.7961 12.8095 13.0204 13.0269 13.6040 13.6164 k = 0.1736 0.3148 0.6218 ( 2350 PWs) bands (ev): -17.7125 -17.7124 -16.4152 -16.4113 -15.2547 -15.2489 -15.1265 -15.1264 -6.3813 -6.3774 -5.3259 -5.3185 -3.4337 -3.4251 -3.3095 -3.3032 -0.7608 -0.7548 -0.4296 -0.4215 0.4701 0.4766 1.0813 1.0843 1.5013 1.5097 2.0531 2.0624 2.4650 2.4721 2.5727 2.5826 12.5859 12.5900 12.7936 12.8062 13.0203 13.0271 13.5773 13.5894 k = 0.1806 0.3073 0.6320 ( 2350 PWs) bands (ev): -17.6989 -17.6988 -16.4313 -16.4273 -15.2552 -15.2493 -15.1289 -15.1288 -6.3398 -6.3359 -5.3742 -5.3668 -3.4235 -3.4150 -3.3053 -3.2990 -0.7525 -0.7461 -0.4455 -0.4375 0.4868 0.4934 1.0548 1.0576 1.5123 1.5202 2.0722 2.0816 2.4617 2.4684 2.5671 2.5767 12.6077 12.6126 12.7923 12.8039 13.0206 13.0276 13.5509 13.5627 k = 0.1875 0.2998 0.6422 ( 2350 PWs) bands (ev): -17.6859 -17.6859 -16.4467 -16.4427 -15.2554 -15.2496 -15.1313 -15.1312 -6.2976 -6.2936 -5.4225 -5.4151 -3.4140 -3.4058 -3.3017 -3.2954 -0.7432 -0.7364 -0.4614 -0.4534 0.5048 0.5114 1.0266 1.0294 1.5225 1.5299 2.0915 2.1009 2.4587 2.4650 2.5611 2.5705 12.6278 12.6338 12.7922 12.8025 13.0211 13.0284 13.5253 13.5366 k = 0.1944 0.2924 0.6524 ( 2352 PWs) bands (ev): -17.6737 -17.6737 -16.4611 -16.4571 -15.2556 -15.2497 -15.1335 -15.1334 -6.2548 -6.2508 -5.4707 -5.4633 -3.4054 -3.3974 -3.2987 -3.2924 -0.7330 -0.7257 -0.4771 -0.4691 0.5240 0.5308 0.9971 0.9998 1.5319 1.5388 2.1104 2.1198 2.4561 2.4621 2.5546 2.5636 12.6460 12.6534 12.7930 12.8018 13.0219 13.0296 13.5007 13.5115 k = 0.2014 0.2849 0.6626 ( 2354 PWs) bands (ev): -17.6625 -17.6625 -16.4744 -16.4703 -15.2556 -15.2496 -15.1356 -15.1355 -6.2115 -6.2076 -5.5187 -5.5113 -3.3975 -3.3898 -3.2961 -3.2900 -0.7221 -0.7141 -0.4926 -0.4847 0.5445 0.5515 0.9668 0.9693 1.5403 1.5467 2.1284 2.1376 2.4544 2.4601 2.5476 2.5561 12.6622 12.6713 12.7946 12.8016 13.0231 13.0311 13.4776 13.4877 k = 0.2083 0.2774 0.6727 ( 2358 PWs) bands (ev): -17.6524 -17.6523 -16.4863 -16.4823 -15.2555 -15.2495 -15.1375 -15.1374 -6.1680 -6.1641 -5.5663 -5.5588 -3.3905 -3.3831 -3.2941 -3.2881 -0.7106 -0.7020 -0.5079 -0.5000 0.5661 0.5734 0.9358 0.9382 1.5479 1.5538 2.1451 2.1540 2.4537 2.4594 2.5400 2.5480 12.6764 12.6874 12.7967 12.8016 13.0247 13.0330 13.4564 13.4656 k = 0.2153 0.2700 0.6829 ( 2358 PWs) bands (ev): -17.6435 -17.6434 -16.4968 -16.4928 -15.2553 -15.2494 -15.1391 -15.1390 -6.1245 -6.1207 -5.6133 -5.6057 -3.3844 -3.3774 -3.2925 -3.2866 -0.6988 -0.6894 -0.5228 -0.5149 0.5887 0.5964 0.9048 0.9071 1.5544 1.5599 2.1600 2.1685 2.4544 2.4601 2.5319 2.5394 12.6884 12.7017 12.7987 12.8016 13.0267 13.0353 13.4374 13.4456 k = 0.2222 0.2625 0.6931 ( 2356 PWs) bands (ev): -17.6360 -17.6359 -16.5057 -16.5016 -15.2551 -15.2492 -15.1405 -15.1404 -6.0814 -6.0778 -5.6592 -5.6513 -3.3792 -3.3726 -3.2913 -3.2857 -0.6871 -0.6767 -0.5372 -0.5291 0.6119 0.6203 0.8740 0.8764 1.5599 1.5650 2.1728 2.1807 2.4565 2.4624 2.5235 2.5303 12.6984 12.7140 12.8001 12.8017 13.0289 13.0377 13.4212 13.4282 k = 0.2292 0.2551 0.7033 ( 2354 PWs) bands (ev): -17.6300 -17.6299 -16.5127 -16.5087 -15.2550 -15.2490 -15.1416 -15.1416 -6.0398 -6.0365 -5.7030 -5.6948 -3.3750 -3.3689 -3.2904 -3.2850 -0.6760 -0.6643 -0.5507 -0.5422 0.6353 0.6448 0.8441 0.8471 1.5643 1.5690 2.1831 2.1903 2.4598 2.4662 2.5149 2.5210 12.7062 12.7242 12.7999 12.8027 13.0312 13.0400 13.4082 13.4137 k = 0.2361 0.2476 0.7135 ( 2352 PWs) bands (ev): -17.6256 -17.6256 -16.5178 -16.5138 -15.2548 -15.2488 -15.1424 -15.1424 -6.0015 -5.9988 -5.7429 -5.7341 -3.3720 -3.3662 -3.2898 -3.2846 -0.6663 -0.6530 -0.5627 -0.5533 0.6575 0.6687 0.8162 0.8205 1.5674 1.5719 2.1907 2.1973 2.4640 2.4715 2.5066 2.5122 12.7119 12.7320 12.7990 12.8036 13.0332 13.0420 13.3988 13.4027 k = 0.2431 0.2401 0.7237 ( 2344 PWs) bands (ev): -17.6230 -17.6229 -16.5209 -16.5169 -15.2547 -15.2487 -15.1429 -15.1429 -5.9712 -5.9693 -5.7741 -5.7646 -3.3701 -3.3646 -3.2895 -3.2844 -0.6593 -0.6443 -0.5716 -0.5612 0.6755 0.6892 0.7932 0.7998 1.5693 1.5736 2.1953 2.2014 2.4681 2.4774 2.4992 2.5049 12.7154 12.7371 12.7982 12.8042 13.0346 13.0433 13.3933 13.3955 k = 0.2500 0.2327 0.7339 ( 2352 PWs) bands (ev): -17.6221 -17.6220 -16.5220 -16.5179 -15.2547 -15.2487 -15.1431 -15.1431 -5.9587 -5.9573 -5.7869 -5.7769 -3.3695 -3.3640 -3.2893 -3.2844 -0.6567 -0.6409 -0.5752 -0.5641 0.6830 0.6985 0.7830 0.7914 1.5700 1.5742 2.1969 2.2028 2.4699 2.4808 2.4954 2.5018 12.7166 12.7388 12.7978 12.8043 13.0350 13.0437 13.3917 13.3928 k = 0.2500 0.2327 0.7339 ( 2352 PWs) bands (ev): -17.6221 -17.6220 -16.5220 -16.5179 -15.2547 -15.2487 -15.1431 -15.1431 -5.9587 -5.9573 -5.7869 -5.7769 -3.3695 -3.3640 -3.2893 -3.2844 -0.6567 -0.6409 -0.5752 -0.5641 0.6830 0.6985 0.7830 0.7914 1.5700 1.5742 2.1969 2.2028 2.4699 2.4808 2.4954 2.5018 12.7166 12.7388 12.7978 12.8043 13.0350 13.0437 13.3917 13.3928 k = 0.2576 0.2397 0.7243 ( 2356 PWs) bands (ev): -17.6225 -17.6224 -16.5215 -16.5175 -15.2547 -15.2487 -15.1430 -15.1430 -5.9645 -5.9628 -5.7812 -5.7715 -3.3693 -3.3638 -3.2891 -3.2841 -0.6580 -0.6426 -0.5734 -0.5627 0.6786 0.6931 0.7871 0.7945 1.5702 1.5744 2.1962 2.2021 2.4693 2.4791 2.4979 2.5038 12.7165 12.7384 12.7978 12.8040 13.0348 13.0435 13.3933 13.3950 k = 0.2652 0.2468 0.7146 ( 2357 PWs) bands (ev): -17.6235 -17.6235 -16.5203 -16.5163 -15.2547 -15.2488 -15.1428 -15.1428 -5.9793 -5.9772 -5.7668 -5.7576 -3.3687 -3.3631 -3.2883 -3.2833 -0.6621 -0.6480 -0.5679 -0.5582 0.6661 0.6786 0.7976 0.8031 1.5708 1.5751 2.1942 2.2003 2.4668 2.4749 2.5046 2.5099 12.7160 12.7372 12.7980 12.8035 13.0342 13.0429 13.3983 13.4009 k = 0.2727 0.2538 0.7050 ( 2349 PWs) bands (ev): -17.6252 -17.6251 -16.5184 -16.5144 -15.2548 -15.2488 -15.1425 -15.1424 -5.9992 -5.9966 -5.7474 -5.7386 -3.3675 -3.3618 -3.2871 -3.2820 -0.6691 -0.6566 -0.5588 -0.5503 0.6474 0.6581 0.8109 0.8149 1.5720 1.5764 2.1913 2.1975 2.4629 2.4696 2.5138 2.5193 12.7153 12.7350 12.7989 12.8030 13.0333 13.0420 13.4065 13.4100 k = 0.2803 0.2609 0.6954 ( 2347 PWs) bands (ev): -17.6272 -17.6272 -16.5160 -16.5120 -15.2548 -15.2489 -15.1420 -15.1420 -6.0211 -6.0182 -5.7257 -5.7174 -3.3657 -3.3599 -3.2855 -3.2805 -0.6785 -0.6676 -0.5472 -0.5396 0.6245 0.6339 0.8249 0.8279 1.5738 1.5783 2.1877 2.1941 2.4580 2.4638 2.5248 2.5306 12.7139 12.7319 12.8008 12.8032 13.0323 13.0410 13.4174 13.4216 k = 0.2879 0.2679 0.6857 ( 2347 PWs) bands (ev): -17.6296 -17.6296 -16.5132 -16.5093 -15.2549 -15.2491 -15.1416 -15.1414 -6.0436 -6.0404 -5.7035 -5.6955 -3.3634 -3.3574 -3.2836 -3.2786 -0.6897 -0.6800 -0.5336 -0.5268 0.5986 0.6070 0.8381 0.8408 1.5763 1.5808 2.1839 2.1903 2.4525 2.4577 2.5370 2.5431 12.7118 12.7277 12.8036 12.8049 13.0314 13.0401 13.4305 13.4354 k = 0.2955 0.2750 0.6761 ( 2348 PWs) bands (ev): -17.6323 -17.6322 -16.5102 -16.5063 -15.2550 -15.2493 -15.1411 -15.1409 -6.0655 -6.0622 -5.6814 -5.6737 -3.3605 -3.3543 -3.2814 -3.2764 -0.7020 -0.6934 -0.5185 -0.5122 0.5706 0.5782 0.8499 0.8526 1.5793 1.5839 2.1802 2.1866 2.4467 2.4515 2.5499 2.5562 12.7087 12.7224 12.8065 12.8092 13.0308 13.0395 13.4453 13.4507 k = 0.3030 0.2820 0.6665 ( 2348 PWs) bands (ev): -17.6350 -17.6350 -16.5069 -16.5031 -15.2551 -15.2495 -15.1407 -15.1403 -6.0862 -6.0829 -5.6600 -5.6526 -3.3570 -3.3507 -3.2791 -3.2740 -0.7149 -0.7072 -0.5025 -0.4966 0.5410 0.5480 0.8599 0.8627 1.5831 1.5876 2.1766 2.1831 2.4406 2.4452 2.5630 2.5695 12.7046 12.7163 12.8105 12.8151 13.0307 13.0394 13.4615 13.4673 k = 0.3106 0.2891 0.6568 ( 2347 PWs) bands (ev): -17.6378 -17.6378 -16.5037 -16.4999 -15.2553 -15.2497 -15.1403 -15.1398 -6.1054 -6.1021 -5.6397 -5.6324 -3.3531 -3.3466 -3.2765 -3.2715 -0.7282 -0.7211 -0.4858 -0.4801 0.5104 0.5169 0.8677 0.8708 1.5874 1.5919 2.1735 2.1799 2.4344 2.4389 2.5759 2.5825 12.6996 12.7097 12.8159 12.8223 13.0312 13.0399 13.4786 13.4848 k = 0.3182 0.2961 0.6472 ( 2343 PWs) bands (ev): -17.6405 -17.6405 -16.5004 -16.4967 -15.2555 -15.2500 -15.1400 -15.1394 -6.1227 -6.1194 -5.6205 -5.6134 -3.3488 -3.3421 -3.2738 -3.2688 -0.7414 -0.7349 -0.4688 -0.4633 0.4791 0.4852 0.8731 0.8765 1.5923 1.5967 2.1710 2.1773 2.4282 2.4326 2.5884 2.5951 12.6940 12.7027 12.8224 12.8302 13.0324 13.0411 13.4965 13.5029 k = 0.3258 0.3032 0.6376 ( 2344 PWs) bands (ev): -17.6431 -17.6431 -16.4973 -16.4936 -15.2557 -15.2503 -15.1399 -15.1391 -6.1378 -6.1346 -5.6028 -5.5958 -3.3441 -3.3372 -3.2710 -3.2660 -0.7543 -0.7483 -0.4517 -0.4465 0.4477 0.4534 0.8760 0.8797 1.5978 1.6020 2.1692 2.1754 2.4220 2.4265 2.6000 2.6068 12.6879 12.6955 12.8298 12.8386 13.0343 13.0430 13.5149 13.5216 k = 0.3333 0.3102 0.6280 ( 2342 PWs) bands (ev): -17.6456 -17.6455 -16.4943 -16.4907 -15.2559 -15.2506 -15.1399 -15.1390 -6.1506 -6.1474 -5.5865 -5.5797 -3.3392 -3.3321 -3.2682 -3.2632 -0.7667 -0.7610 -0.4349 -0.4300 0.4166 0.4220 0.8763 0.8803 1.6037 1.6078 2.1680 2.1741 2.4159 2.4205 2.6107 2.6175 12.6817 12.6884 12.8377 12.8473 13.0368 13.0456 13.5337 13.5406 k = 0.3409 0.3173 0.6183 ( 2342 PWs) bands (ev): -17.6477 -17.6477 -16.4917 -16.4881 -15.2560 -15.2509 -15.1402 -15.1391 -6.1609 -6.1578 -5.5717 -5.5651 -3.3342 -3.3267 -3.2654 -3.2603 -0.7784 -0.7729 -0.4188 -0.4142 0.3862 0.3912 0.8741 0.8783 1.6100 1.6138 2.1675 2.1735 2.4099 2.4146 2.6201 2.6270 12.6754 12.6814 12.8459 12.8557 13.0398 13.0487 13.5530 13.5600 k = 0.3485 0.3243 0.6087 ( 2344 PWs) bands (ev): -17.6495 -17.6495 -16.4893 -16.4858 -15.2562 -15.2512 -15.1407 -15.1394 -6.1685 -6.1655 -5.5586 -5.5522 -3.3290 -3.3213 -3.2626 -3.2575 -0.7891 -0.7839 -0.4038 -0.3995 0.3571 0.3618 0.8692 0.8737 1.6165 1.6201 2.1677 2.1734 2.4041 2.4090 2.6281 2.6352 12.6693 12.6748 12.8538 12.8638 13.0432 13.0521 13.5725 13.5797 k = 0.3561 0.3314 0.5991 ( 2344 PWs) bands (ev): -17.6510 -17.6510 -16.4872 -16.4838 -15.2564 -15.2515 -15.1415 -15.1400 -6.1734 -6.1705 -5.5472 -5.5409 -3.3239 -3.3159 -3.2599 -3.2547 -0.7988 -0.7937 -0.3903 -0.3865 0.3299 0.3343 0.8619 0.8667 1.6231 1.6265 2.1685 2.1740 2.3985 2.4037 2.6347 2.6418 12.6635 12.6685 12.8614 12.8712 13.0469 13.0556 13.5925 13.5997 k = 0.3636 0.3384 0.5894 ( 2341 PWs) bands (ev): -17.6522 -17.6521 -16.4856 -16.4822 -15.2566 -15.2518 -15.1426 -15.1408 -6.1754 -6.1726 -5.5376 -5.5314 -3.3189 -3.3106 -3.2573 -3.2519 -0.8073 -0.8023 -0.3789 -0.3757 0.3052 0.3093 0.8523 0.8573 1.6296 1.6328 2.1697 2.1750 2.3932 2.3987 2.6397 2.6470 12.6580 12.6627 12.8684 12.8777 13.0506 13.0592 13.6129 13.6201 k = 0.3712 0.3455 0.5798 ( 2340 PWs) bands (ev): -17.6529 -17.6529 -16.4843 -16.4810 -15.2567 -15.2521 -15.1440 -15.1419 -6.1745 -6.1718 -5.5296 -5.5236 -3.3142 -3.3055 -3.2549 -3.2493 -0.8143 -0.8095 -0.3702 -0.3675 0.2836 0.2874 0.8405 0.8457 1.6359 1.6390 2.1712 2.1764 2.3882 2.3940 2.6431 2.6505 12.6529 12.6574 12.8744 12.8830 13.0543 13.0626 13.6335 13.6408 k = 0.3788 0.3525 0.5702 ( 2338 PWs) bands (ev): -17.6533 -17.6532 -16.4835 -16.4802 -15.2569 -15.2523 -15.1456 -15.1434 -6.1707 -6.1680 -5.5235 -5.5175 -3.3097 -3.3007 -3.2526 -3.2468 -0.8200 -0.8151 -0.3647 -0.3626 0.2657 0.2693 0.8267 0.8322 1.6419 1.6449 2.1728 2.1779 2.3836 2.3897 2.6449 2.6524 12.6482 12.6525 12.8792 12.8869 13.0579 13.0659 13.6545 13.6617 k = 0.3864 0.3596 0.5605 ( 2332 PWs) bands (ev): -17.6532 -17.6531 -16.4830 -16.4798 -15.2569 -15.2526 -15.1476 -15.1451 -6.1638 -6.1612 -5.5192 -5.5133 -3.3057 -3.2964 -3.2505 -3.2445 -0.8241 -0.8191 -0.3628 -0.3612 0.2520 0.2556 0.8111 0.8168 1.6474 1.6503 2.1744 2.1794 2.3794 2.3859 2.6451 2.6528 12.6438 12.6481 12.8825 12.8891 13.0616 13.0692 13.6755 13.6827 k = 0.3939 0.3666 0.5509 ( 2334 PWs) bands (ev): -17.6527 -17.6527 -16.4830 -16.4798 -15.2570 -15.2528 -15.1499 -15.1471 -6.1540 -6.1514 -5.5167 -5.5109 -3.3021 -3.2925 -3.2486 -3.2425 -0.8265 -0.8215 -0.3651 -0.3636 0.2429 0.2467 0.7940 0.7998 1.6522 1.6552 2.1756 2.1806 2.3757 2.3825 2.6439 2.6518 12.6398 12.6440 12.8839 12.8893 13.0655 13.0727 13.6963 13.7034 k = 0.4015 0.3737 0.5413 ( 2334 PWs) bands (ev): -17.6519 -17.6518 -16.4834 -16.4801 -15.2570 -15.2530 -15.1524 -15.1494 -6.1412 -6.1386 -5.5161 -5.5103 -3.2991 -3.2893 -3.2470 -3.2407 -0.8273 -0.8222 -0.3717 -0.3698 0.2385 0.2427 0.7754 0.7814 1.6564 1.6594 2.1762 2.1813 2.3725 2.3798 2.6413 2.6494 12.6361 12.6403 12.8833 12.8875 13.0698 13.0767 13.7166 13.7236 k = 0.4091 0.3807 0.5316 ( 2337 PWs) bands (ev): -17.6507 -17.6506 -16.4841 -16.4809 -15.2570 -15.2532 -15.1552 -15.1520 -6.1254 -6.1229 -5.5172 -5.5115 -3.2967 -3.2868 -3.2456 -3.2391 -0.8263 -0.8210 -0.3822 -0.3797 0.2389 0.2434 0.7556 0.7617 1.6596 1.6628 2.1757 2.1811 2.3701 2.3777 2.6375 2.6458 12.6326 12.6369 12.8801 12.8837 13.0749 13.0816 13.7359 13.7428 k = 0.4167 0.3878 0.5220 ( 2335 PWs) bands (ev): -17.6492 -17.6491 -16.4852 -16.4819 -15.2570 -15.2534 -15.1583 -15.1548 -6.1067 -6.1042 -5.5202 -5.5145 -3.2949 -3.2850 -3.2444 -3.2379 -0.8237 -0.8181 -0.3963 -0.3930 0.2436 0.2487 0.7349 0.7411 1.6621 1.6654 2.1738 2.1796 2.3684 2.3764 2.6328 2.6413 12.6293 12.6337 12.8743 12.8779 13.0810 13.0876 13.7538 13.7606 k = 0.4242 0.3948 0.5124 ( 2332 PWs) bands (ev): -17.6474 -17.6473 -16.4866 -16.4833 -15.2570 -15.2535 -15.1615 -15.1578 -6.0853 -6.0827 -5.5249 -5.5192 -3.2938 -3.2840 -3.2435 -3.2371 -0.8193 -0.8135 -0.4132 -0.4092 0.2524 0.2579 0.7133 0.7196 1.6635 1.6670 2.1701 2.1763 2.3677 2.3760 2.6273 2.6361 12.6260 12.6305 12.8660 12.8703 13.0882 13.0949 13.7698 13.7765 k = 0.4318 0.4019 0.5027 ( 2330 PWs) bands (ev): -17.6454 -17.6453 -16.4882 -16.4849 -15.2569 -15.2537 -15.1648 -15.1609 -6.0611 -6.0586 -5.5314 -5.5256 -3.2934 -3.2838 -3.2430 -3.2367 -0.8133 -0.8071 -0.4323 -0.4276 0.2646 0.2705 0.6911 0.6974 1.6640 1.6676 2.1641 2.1709 2.3682 2.3767 2.6214 2.6304 12.6228 12.6274 12.8558 12.8609 13.0966 13.1036 13.7835 13.7901 k = 0.4394 0.4089 0.4931 ( 2328 PWs) bands (ev): -17.6433 -17.6432 -16.4899 -16.4866 -15.2568 -15.2538 -15.1683 -15.1642 -6.0344 -6.0319 -5.5395 -5.5337 -3.2938 -3.2845 -3.2429 -3.2367 -0.8057 -0.7991 -0.4529 -0.4475 0.2796 0.2859 0.6684 0.6747 1.6634 1.6672 2.1556 2.1628 2.3698 2.3786 2.6153 2.6245 12.6195 12.6243 12.8440 12.8500 13.1062 13.1134 13.7943 13.8009 k = 0.4470 0.4160 0.4835 ( 2328 PWs) bands (ev): -17.6410 -17.6410 -16.4918 -16.4884 -15.2567 -15.2539 -15.1718 -15.1675 -6.0054 -6.0029 -5.5491 -5.5432 -3.2949 -3.2858 -3.2432 -3.2373 -0.7968 -0.7896 -0.4742 -0.4681 0.2969 0.3035 0.6455 0.6518 1.6617 1.6657 2.1441 2.1517 2.3728 2.3817 2.6094 2.6188 12.6160 12.6210 12.8312 12.8380 13.1168 13.1242 13.8021 13.8086 k = 0.4545 0.4230 0.4738 ( 2330 PWs) bands (ev): -17.6388 -17.6388 -16.4936 -16.4902 -15.2565 -15.2541 -15.1754 -15.1709 -5.9744 -5.9719 -5.5601 -5.5540 -3.2966 -3.2880 -3.2441 -3.2384 -0.7868 -0.7789 -0.4956 -0.4886 0.3158 0.3228 0.6226 0.6288 1.6588 1.6630 2.1297 2.1375 2.3770 2.3860 2.6037 2.6133 12.6124 12.6174 12.8179 12.8255 13.1282 13.1358 13.8066 13.8131 k = 0.4621 0.4301 0.4642 ( 2324 PWs) bands (ev): -17.6368 -17.6367 -16.4953 -16.4918 -15.2564 -15.2543 -15.1789 -15.1742 -5.9417 -5.9393 -5.5721 -5.5658 -3.2991 -3.2908 -3.2455 -3.2400 -0.7760 -0.7672 -0.5162 -0.5082 0.3359 0.3431 0.5998 0.6060 1.6549 1.6591 2.1122 2.1201 2.3825 2.3915 2.5987 2.6084 12.6085 12.6136 12.8046 12.8127 13.1402 13.1479 13.8078 13.8143 k = 0.4697 0.4371 0.4546 ( 2322 PWs) bands (ev): -17.6349 -17.6348 -16.4968 -16.4933 -15.2563 -15.2545 -15.1823 -15.1775 -5.9081 -5.9057 -5.5846 -5.5781 -3.3023 -3.2943 -3.2476 -3.2423 -0.7650 -0.7551 -0.5351 -0.5261 0.3564 0.3640 0.5777 0.5837 1.6496 1.6539 2.0917 2.0997 2.3890 2.3980 2.5942 2.6041 12.6044 12.6096 12.7916 12.8002 13.1527 13.1604 13.8057 13.8121 k = 0.4773 0.4442 0.4449 ( 2322 PWs) bands (ev): -17.6333 -17.6332 -16.4980 -16.4944 -15.2562 -15.2548 -15.1855 -15.1806 -5.8745 -5.8723 -5.5968 -5.5898 -3.3061 -3.2984 -3.2503 -3.2452 -0.7546 -0.7434 -0.5514 -0.5411 0.3766 0.3845 0.5568 0.5627 1.6430 1.6474 2.0685 2.0764 2.3965 2.4054 2.5906 2.6005 12.6000 12.6052 12.7792 12.7882 13.1652 13.1729 13.8003 13.8067 k = 0.4848 0.4513 0.4353 ( 2320 PWs) bands (ev): -17.6322 -17.6321 -16.4986 -16.4950 -15.2561 -15.2551 -15.1885 -15.1836 -5.8428 -5.8408 -5.6068 -5.5994 -3.3105 -3.3031 -3.2538 -3.2489 -0.7457 -0.7331 -0.5636 -0.5520 0.3951 0.4035 0.5382 0.5439 1.6348 1.6393 2.0428 2.0506 2.4048 2.4135 2.5878 2.5978 12.5954 12.6006 12.7677 12.7770 13.1776 13.1853 13.7918 13.7983 k = 0.4924 0.4583 0.4257 ( 2322 PWs) bands (ev): -17.6316 -17.6315 -16.4987 -16.4949 -15.2561 -15.2554 -15.1914 -15.1863 -5.8162 -5.8144 -5.6116 -5.6037 -3.3156 -3.3084 -3.2580 -3.2532 -0.7393 -0.7257 -0.5701 -0.5574 0.4094 0.4184 0.5243 0.5299 1.6250 1.6296 2.0152 2.0228 2.4137 2.4223 2.5858 2.5958 12.5907 12.5958 12.7572 12.7667 13.1895 13.1972 13.7805 13.7870 k = 0.5000 0.4654 0.4160 ( 2324 PWs) bands (ev): -17.6318 -17.6317 -16.4979 -16.4941 -15.2561 -15.2557 -15.1939 -15.1888 -5.7994 -5.7977 -5.6068 -5.5985 -3.3212 -3.3142 -3.2629 -3.2583 -0.7364 -0.7224 -0.5696 -0.5565 0.4157 0.4250 0.5190 0.5245 1.6133 1.6179 1.9861 1.9936 2.4231 2.4315 2.5845 2.5946 12.5860 12.5910 12.7477 12.7574 13.2008 13.2083 13.7665 13.7731 k = 0.5000 0.4654 0.4160 ( 2324 PWs) bands (ev): -17.6318 -17.6317 -16.4979 -16.4941 -15.2561 -15.2557 -15.1939 -15.1888 -5.7994 -5.7977 -5.6068 -5.5985 -3.3212 -3.3142 -3.2629 -3.2583 -0.7364 -0.7224 -0.5696 -0.5565 0.4157 0.4250 0.5190 0.5245 1.6133 1.6179 1.9861 1.9936 2.4231 2.4315 2.5845 2.5946 12.5860 12.5910 12.7477 12.7574 13.2008 13.2083 13.7665 13.7731 k = 0.5000 0.4654 0.4017 ( 2328 PWs) bands (ev): -17.6326 -17.6325 -16.4961 -16.4923 -15.2564 -15.2560 -15.1975 -15.1923 -5.7840 -5.7823 -5.5901 -5.5816 -3.3298 -3.3231 -3.2709 -3.2664 -0.7341 -0.7201 -0.5627 -0.5497 0.4171 0.4264 0.5192 0.5246 1.5930 1.5978 1.9412 1.9485 2.4377 2.4457 2.5838 2.5938 12.5795 12.5843 12.7348 12.7447 13.2164 13.2237 13.7434 13.7500 k = 0.5000 0.4654 0.3874 ( 2326 PWs) bands (ev): -17.6334 -17.6333 -16.4943 -16.4904 -15.2567 -15.2562 -15.2010 -15.1958 -5.7688 -5.7671 -5.5734 -5.5649 -3.3379 -3.3315 -3.2786 -3.2742 -0.7306 -0.7166 -0.5547 -0.5417 0.4184 0.4276 0.5190 0.5244 1.5704 1.5753 1.8950 1.9020 2.4526 2.4604 2.5842 2.5942 12.5741 12.5788 12.7226 12.7327 13.2309 13.2381 13.7193 13.7259 k = 0.5000 0.4654 0.3730 ( 2326 PWs) bands (ev): -17.6343 -17.6342 -16.4926 -16.4886 -15.2568 -15.2564 -15.2045 -15.1993 -5.7541 -5.7523 -5.5570 -5.5483 -3.3455 -3.3392 -3.2861 -3.2818 -0.7258 -0.7118 -0.5456 -0.5326 0.4194 0.4285 0.5184 0.5237 1.5453 1.5504 1.8475 1.8544 2.4678 2.4754 2.5857 2.5956 12.5698 12.5745 12.7114 12.7216 13.2442 13.2512 13.6942 13.7009 k = 0.5000 0.4654 0.3587 ( 2322 PWs) bands (ev): -17.6352 -17.6351 -16.4908 -16.4869 -15.2570 -15.2565 -15.2079 -15.2027 -5.7397 -5.7379 -5.5408 -5.5320 -3.3523 -3.3463 -3.2934 -3.2891 -0.7198 -0.7058 -0.5352 -0.5222 0.4202 0.4292 0.5175 0.5225 1.5179 1.5231 1.7990 1.8058 2.4832 2.4905 2.5884 2.5982 12.5668 12.5714 12.7011 12.7114 13.2559 13.2628 13.6684 13.6751 k = 0.5000 0.4654 0.3443 ( 2318 PWs) bands (ev): -17.6361 -17.6360 -16.4891 -16.4852 -15.2570 -15.2565 -15.2112 -15.2060 -5.7259 -5.7240 -5.5250 -5.5161 -3.3586 -3.3528 -3.3004 -3.2962 -0.7125 -0.6985 -0.5235 -0.5106 0.4208 0.4297 0.5161 0.5210 1.4881 1.4935 1.7497 1.7564 2.4986 2.5057 2.5921 2.6017 12.5651 12.5696 12.6919 12.7023 13.2658 13.2727 13.6419 13.6486 k = 0.5000 0.4654 0.3300 ( 2314 PWs) bands (ev): -17.6370 -17.6369 -16.4874 -16.4835 -15.2571 -15.2565 -15.2145 -15.2093 -5.7126 -5.7108 -5.5095 -5.5006 -3.3641 -3.3585 -3.3070 -3.3028 -0.7039 -0.6900 -0.5105 -0.4976 0.4211 0.4299 0.5144 0.5191 1.4562 1.4616 1.6998 1.7063 2.5140 2.5209 2.5968 2.6062 12.5647 12.5692 12.6838 12.6944 13.2738 13.2807 13.6149 13.6215 k = 0.5000 0.4654 0.3156 ( 2316 PWs) bands (ev): -17.6379 -17.6378 -16.4858 -16.4819 -15.2570 -15.2565 -15.2176 -15.2125 -5.6999 -5.6981 -5.4945 -5.4856 -3.3688 -3.3635 -3.3132 -3.3091 -0.6940 -0.6801 -0.4961 -0.4833 0.4211 0.4299 0.5123 0.5168 1.4220 1.4275 1.6493 1.6558 2.5293 2.5360 2.6023 2.6115 12.5656 12.5701 12.6771 12.6877 13.2798 13.2866 13.5874 13.5939 k = 0.5000 0.4654 0.3013 ( 2316 PWs) bands (ev): -17.6388 -17.6387 -16.4842 -16.4803 -15.2570 -15.2564 -15.2206 -15.2157 -5.6879 -5.6861 -5.4800 -5.4712 -3.3728 -3.3677 -3.3190 -3.3149 -0.6828 -0.6690 -0.4803 -0.4676 0.4209 0.4296 0.5098 0.5141 1.3858 1.3914 1.5987 1.6051 2.5445 2.5509 2.6086 2.6175 12.5679 12.5724 12.6716 12.6823 13.2835 13.2903 13.5596 13.5660 k = 0.5000 0.4654 0.2869 ( 2320 PWs) bands (ev): -17.6398 -17.6397 -16.4826 -16.4788 -15.2568 -15.2562 -15.2235 -15.2187 -5.6767 -5.6749 -5.4661 -5.4574 -3.3760 -3.3712 -3.3243 -3.3204 -0.6703 -0.6565 -0.4630 -0.4504 0.4204 0.4290 0.5070 0.5110 1.3476 1.3533 1.5480 1.5543 2.5594 2.5655 2.6156 2.6241 12.5716 12.5761 12.6675 12.6782 13.2850 13.2919 13.5315 13.5378 k = 0.5000 0.4654 0.2726 ( 2320 PWs) bands (ev): -17.6407 -17.6406 -16.4811 -16.4774 -15.2567 -15.2560 -15.2263 -15.2216 -5.6661 -5.6644 -5.4527 -5.4442 -3.3785 -3.3740 -3.3292 -3.3254 -0.6565 -0.6429 -0.4443 -0.4318 0.4196 0.4282 0.5038 0.5076 1.3076 1.3133 1.4976 1.5038 2.5740 2.5799 2.6231 2.6313 12.5766 12.5812 12.6649 12.6755 13.2842 13.2912 13.5034 13.5095 k = 0.5000 0.4654 0.2582 ( 2320 PWs) bands (ev): -17.6417 -17.6416 -16.4797 -16.4761 -15.2565 -15.2558 -15.2289 -15.2244 -5.6564 -5.6546 -5.4401 -5.4316 -3.3803 -3.3760 -3.3336 -3.3299 -0.6416 -0.6281 -0.4241 -0.4116 0.4186 0.4271 0.5003 0.5038 1.2659 1.2715 1.4478 1.4538 2.5884 2.5940 2.6309 2.6388 12.5829 12.5876 12.6636 12.6742 13.2810 13.2882 13.4753 13.4811 k = 0.5000 0.4654 0.2439 ( 2314 PWs) bands (ev): -17.6426 -17.6425 -16.4783 -16.4748 -15.2563 -15.2556 -15.2314 -15.2270 -5.6474 -5.6456 -5.4280 -5.4198 -3.3813 -3.3774 -3.3375 -3.3340 -0.6255 -0.6121 -0.4024 -0.3900 0.4172 0.4258 0.4964 0.4996 1.2225 1.2281 1.3987 1.4045 2.6023 2.6076 2.6391 2.6466 12.5906 12.5953 12.6638 12.6743 13.2756 13.2829 13.4474 13.4529 k = 0.5000 0.4654 0.2295 ( 2314 PWs) bands (ev): -17.6435 -17.6434 -16.4770 -16.4736 -15.2560 -15.2553 -15.2337 -15.2296 -5.6391 -5.6374 -5.4167 -5.4087 -3.3818 -3.3781 -3.3410 -3.3377 -0.6083 -0.5951 -0.3791 -0.3669 0.4156 0.4241 0.4922 0.4951 1.1776 1.1831 1.3508 1.3563 2.6157 2.6208 2.6475 2.6546 12.5994 12.6042 12.6654 12.6758 13.2679 13.2755 13.4198 13.4249 k = 0.5000 0.4654 0.2152 ( 2314 PWs) bands (ev): -17.6444 -17.6443 -16.4758 -16.4725 -15.2558 -15.2550 -15.2358 -15.2320 -5.6316 -5.6300 -5.4061 -5.3984 -3.3816 -3.3783 -3.3440 -3.3409 -0.5902 -0.5772 -0.3544 -0.3423 0.4136 0.4222 0.4876 0.4903 1.1314 1.1367 1.3043 1.3095 2.6287 2.6334 2.6559 2.6626 12.6094 12.6143 12.6684 12.6787 13.2580 13.2660 13.3926 13.3973 k = 0.5000 0.4654 0.2008 ( 2316 PWs) bands (ev): -17.6452 -17.6451 -16.4746 -16.4715 -15.2555 -15.2547 -15.2378 -15.2342 -5.6248 -5.6233 -5.3962 -5.3888 -3.3809 -3.3780 -3.3465 -3.3438 -0.5712 -0.5584 -0.3282 -0.3162 0.4112 0.4199 0.4826 0.4851 1.0842 1.0892 1.2594 1.2642 2.6411 2.6455 2.6643 2.6705 12.6205 12.6256 12.6728 12.6828 13.2461 13.2544 13.3659 13.3702 k = 0.5000 0.4654 0.1865 ( 2316 PWs) bands (ev): -17.6460 -17.6460 -16.4735 -16.4706 -15.2553 -15.2543 -15.2396 -15.2363 -5.6188 -5.6173 -5.3870 -5.3800 -3.3798 -3.3773 -3.3486 -3.3462 -0.5515 -0.5390 -0.3006 -0.2887 0.4084 0.4173 0.4771 0.4796 1.0361 1.0409 1.2164 1.2208 2.6528 2.6569 2.6726 2.6783 12.6325 12.6378 12.6786 12.6883 13.2323 13.2410 13.3400 13.3438 k = 0.5000 0.4654 0.1722 ( 2324 PWs) bands (ev): -17.6468 -17.6467 -16.4725 -16.4697 -15.2550 -15.2540 -15.2413 -15.2383 -5.6134 -5.6120 -5.3786 -5.3720 -3.3784 -3.3762 -3.3503 -3.3483 -0.5313 -0.5191 -0.2716 -0.2598 0.4053 0.4143 0.4711 0.4739 0.9875 0.9920 1.1754 1.1794 2.6640 2.6677 2.6806 2.6859 12.6454 12.6509 12.6856 12.6949 13.2167 13.2259 13.3148 13.3182 k = 0.5000 0.4654 0.1578 ( 2328 PWs) bands (ev): -17.6476 -17.6475 -16.4715 -16.4690 -15.2548 -15.2537 -15.2427 -15.2401 -5.6086 -5.6073 -5.3709 -5.3647 -3.3767 -3.3750 -3.3516 -3.3500 -0.5106 -0.4989 -0.2412 -0.2296 0.4017 0.4109 0.4645 0.4679 0.9388 0.9430 1.1367 1.1404 2.6744 2.6777 2.6883 2.6931 12.6590 12.6648 12.6938 12.7027 13.1998 13.2094 13.2906 13.2935 k = 0.5000 0.4654 0.1435 ( 2332 PWs) bands (ev): -17.6482 -17.6482 -16.4707 -16.4683 -15.2546 -15.2534 -15.2440 -15.2417 -5.6045 -5.6033 -5.3638 -5.3581 -3.3748 -3.3735 -3.3526 -3.3514 -0.4899 -0.4786 -0.2097 -0.1983 0.3976 0.4070 0.4574 0.4615 0.8905 0.8944 1.1006 1.1039 2.6840 2.6870 2.6957 2.6999 12.6731 12.6792 12.7032 12.7114 13.1817 13.1916 13.2672 13.2698 k = 0.5000 0.4654 0.1291 ( 2332 PWs) bands (ev): -17.6489 -17.6488 -16.4699 -16.4677 -15.2544 -15.2532 -15.2451 -15.2432 -5.6009 -5.5998 -5.3575 -5.3523 -3.3729 -3.3719 -3.3532 -3.3524 -0.4693 -0.4586 -0.1772 -0.1660 0.3932 0.4026 0.4496 0.4546 0.8430 0.8467 1.0671 1.0702 2.6929 2.6955 2.7026 2.7063 12.6875 12.6940 12.7136 12.7211 13.1629 13.1730 13.2449 13.2473 k = 0.5000 0.4654 0.1148 ( 2332 PWs) bands (ev): -17.6495 -17.6494 -16.4691 -16.4672 -15.2543 -15.2530 -15.2460 -15.2445 -5.5978 -5.5968 -5.3519 -5.3472 -3.3711 -3.3702 -3.3537 -3.3531 -0.4491 -0.4391 -0.1438 -0.1328 0.3883 0.3977 0.4411 0.4471 0.7971 0.8006 1.0365 1.0394 2.7009 2.7031 2.7091 2.7122 12.7020 12.7090 12.7248 12.7313 13.1439 13.1538 13.2237 13.2259 k = 0.5000 0.4654 0.1004 ( 2332 PWs) bands (ev): -17.6500 -17.6500 -16.4684 -16.4667 -15.2543 -15.2529 -15.2467 -15.2456 -5.5951 -5.5943 -5.3469 -5.3428 -3.3695 -3.3685 -3.3540 -3.3533 -0.4297 -0.4205 -0.1099 -0.0993 0.3832 0.3923 0.4317 0.4388 0.7535 0.7568 1.0091 1.0117 2.7080 2.7099 2.7149 2.7175 12.7163 12.7237 12.7366 12.7421 13.1249 13.1347 13.2037 13.2057 k = 0.5000 0.4654 0.0861 ( 2334 PWs) bands (ev): -17.6505 -17.6504 -16.4679 -16.4664 -15.2543 -15.2529 -15.2472 -15.2465 -5.5929 -5.5922 -5.3426 -5.3390 -3.3682 -3.3670 -3.3542 -3.3532 -0.4115 -0.4032 -0.0759 -0.0657 0.3779 0.3865 0.4212 0.4292 0.7130 0.7162 0.9850 0.9873 2.7141 2.7158 2.7201 2.7222 12.7301 12.7379 12.7488 12.7531 13.1067 13.1160 13.1852 13.1870 k = 0.5000 0.4654 0.0717 ( 2334 PWs) bands (ev): -17.6509 -17.6508 -16.4673 -16.4661 -15.2543 -15.2529 -15.2476 -15.2472 -5.5911 -5.5905 -5.3390 -5.3359 -3.3671 -3.3657 -3.3542 -3.3530 -0.3949 -0.3877 -0.0424 -0.0327 0.3728 0.3806 0.4095 0.4181 0.6769 0.6801 0.9644 0.9665 2.7193 2.7208 2.7247 2.7264 12.7431 12.7509 12.7607 12.7640 13.0897 13.0982 13.1683 13.1699 k = 0.5000 0.4654 0.0574 ( 2338 PWs) bands (ev): -17.6512 -17.6512 -16.4669 -16.4659 -15.2543 -15.2531 -15.2479 -15.2477 -5.5897 -5.5892 -5.3360 -5.3335 -3.3661 -3.3648 -3.3539 -3.3527 -0.3804 -0.3743 -0.0103 -0.0015 0.3681 0.3748 0.3966 0.4054 0.6463 0.6493 0.9475 0.9492 2.7236 2.7249 2.7285 2.7298 12.7551 12.7624 12.7720 12.7743 13.0745 13.0820 13.1534 13.1548 k = 0.5000 0.4654 0.0430 ( 2350 PWs) bands (ev): -17.6515 -17.6514 -16.4665 -16.4657 -15.2543 -15.2533 -15.2481 -15.2480 -5.5886 -5.5882 -5.3336 -5.3317 -3.3654 -3.3642 -3.3535 -3.3524 -0.3683 -0.3635 0.0190 0.0266 0.3641 0.3693 0.3833 0.3915 0.6222 0.6248 0.9343 0.9356 2.7269 2.7280 2.7315 2.7325 12.7655 12.7717 12.7819 12.7835 13.0618 13.0680 13.1411 13.1422 k = 0.5000 0.4654 0.0287 ( 2354 PWs) bands (ev): -17.6516 -17.6516 -16.4662 -16.4657 -15.2542 -15.2535 -15.2482 -15.2482 -5.5878 -5.5876 -5.3318 -5.3305 -3.3648 -3.3639 -3.3530 -3.3522 -0.3590 -0.3558 0.0437 0.0494 0.3610 0.3644 0.3715 0.3780 0.6052 0.6071 0.9249 0.9258 2.7293 2.7301 2.7338 2.7345 12.7739 12.7785 12.7897 12.7908 13.0525 13.0568 13.1318 13.1326 k = 0.5000 0.4654 0.0143 ( 2354 PWs) bands (ev): -17.6517 -17.6517 -16.4660 -16.4657 -15.2541 -15.2538 -15.2483 -15.2483 -5.5873 -5.5872 -5.3306 -5.3299 -3.3643 -3.3639 -3.3526 -3.3522 -0.3530 -0.3513 0.0610 0.0642 0.3582 0.3601 0.3645 0.3680 0.5953 0.5963 0.9193 0.9198 2.7309 2.7313 2.7352 2.7356 12.7798 12.7822 12.7949 12.7954 13.0470 13.0493 13.1261 13.1265 k = 0.5000 0.4654-0.0000 ( 2354 PWs) bands (ev): -17.6518 -17.6518 -16.4658 -16.4658 -15.2540 -15.2540 -15.2483 -15.2483 -5.5871 -5.5871 -5.3299 -5.3299 -3.3640 -3.3640 -3.3523 -3.3523 -0.3504 -0.3504 0.0683 0.0683 0.3571 0.3571 0.3638 0.3638 0.5924 0.5924 0.9176 0.9176 2.7315 2.7315 2.7359 2.7359 12.7827 12.7827 12.7968 12.7968 13.0459 13.0459 13.1243 13.1243 k = 0.0000 0.0000 0.7339 ( 2336 PWs) bands (ev): -17.6232 -17.6232 -16.5224 -16.5224 -15.2473 -15.2473 -15.1398 -15.1398 -6.0304 -6.0304 -5.8430 -5.8430 -3.1601 -3.1601 -3.1377 -3.1377 -0.6409 -0.6409 -0.5879 -0.5879 0.3836 0.3836 0.4654 0.4654 1.7030 1.7030 2.1885 2.1885 2.6316 2.6316 2.6444 2.6444 12.7341 12.7341 12.9457 12.9457 13.0198 13.0198 13.9670 13.9670 k = 0.0104 0.0097 0.7339 ( 2340 PWs) bands (ev): -17.6232 -17.6232 -16.5225 -16.5223 -15.2476 -15.2472 -15.1398 -15.1398 -6.0302 -6.0301 -5.8431 -5.8425 -3.1611 -3.1608 -3.1385 -3.1383 -0.6411 -0.6400 -0.5889 -0.5876 0.3843 0.3856 0.4662 0.4669 1.7025 1.7027 2.1884 2.1886 2.6309 2.6312 2.6435 2.6440 12.7341 12.7345 12.9420 12.9462 13.0189 13.0221 13.9619 13.9626 k = 0.0208 0.0194 0.7339 ( 2344 PWs) bands (ev): -17.6232 -17.6232 -16.5226 -16.5221 -15.2478 -15.2470 -15.1399 -15.1399 -6.0293 -6.0292 -5.8426 -5.8414 -3.1640 -3.1633 -3.1405 -3.1401 -0.6405 -0.6384 -0.5904 -0.5880 0.3877 0.3902 0.4692 0.4706 1.7013 1.7017 2.1884 2.1887 2.6291 2.6297 2.6414 2.6423 12.7344 12.7351 12.9355 12.9434 13.0194 13.0253 13.9476 13.9490 k = 0.0312 0.0291 0.7339 ( 2342 PWs) bands (ev): -17.6231 -17.6231 -16.5227 -16.5219 -15.2481 -15.2469 -15.1400 -15.1400 -6.0279 -6.0277 -5.8417 -5.8399 -3.1686 -3.1676 -3.1438 -3.1432 -0.6392 -0.6362 -0.5926 -0.5889 0.3937 0.3974 0.4746 0.4766 1.6994 1.7000 2.1884 2.1889 2.6262 2.6272 2.6382 2.6395 12.7351 12.7360 12.9270 12.9376 13.0211 13.0289 13.9259 13.9278 k = 0.0417 0.0388 0.7339 ( 2342 PWs) bands (ev): -17.6231 -17.6231 -16.5228 -16.5217 -15.2484 -15.2469 -15.1401 -15.1400 -6.0259 -6.0256 -5.8403 -5.8379 -3.1749 -3.1736 -3.1483 -3.1475 -0.6374 -0.6333 -0.5953 -0.5905 0.4021 0.4070 0.4821 0.4848 1.6967 1.6975 2.1885 2.1891 2.6222 2.6235 2.6337 2.6355 12.7360 12.7373 12.9167 12.9295 13.0236 13.0325 13.8983 13.9006 k = 0.0521 0.0485 0.7339 ( 2342 PWs) bands (ev): -17.6231 -17.6231 -16.5228 -16.5215 -15.2488 -15.2468 -15.1402 -15.1402 -6.0235 -6.0230 -5.8384 -5.8354 -3.1828 -3.1811 -3.1540 -3.1529 -0.6350 -0.6298 -0.5984 -0.5926 0.4128 0.4188 0.4917 0.4950 1.6933 1.6943 2.1886 2.1894 2.6173 2.6190 2.6281 2.6304 12.7373 12.7389 12.9052 12.9195 13.0263 13.0359 13.8666 13.8692 k = 0.0625 0.0582 0.7339 ( 2346 PWs) bands (ev): -17.6230 -17.6230 -16.5228 -16.5213 -15.2491 -15.2468 -15.1403 -15.1403 -6.0205 -6.0200 -5.8362 -5.8326 -3.1921 -3.1900 -3.1606 -3.1592 -0.6322 -0.6259 -0.6017 -0.5951 0.4257 0.4327 0.5033 0.5073 1.6892 1.6904 2.1887 2.1897 2.6115 2.6134 2.6215 2.6242 12.7389 12.7408 12.8928 12.9082 13.0289 13.0388 13.8323 13.8351 k = 0.0729 0.0679 0.7339 ( 2350 PWs) bands (ev): -17.6230 -17.6229 -16.5228 -16.5211 -15.2495 -15.2469 -15.1405 -15.1405 -6.0171 -6.0165 -5.8336 -5.8293 -3.2026 -3.2002 -3.1682 -3.1665 -0.6292 -0.6217 -0.6051 -0.5980 0.4404 0.4484 0.5169 0.5213 1.6843 1.6858 2.1889 2.1901 2.6048 2.6071 2.6138 2.6171 12.7409 12.7431 12.8796 12.8960 13.0312 13.0413 13.7966 13.7995 k = 0.0833 0.0776 0.7339 ( 2350 PWs) bands (ev): -17.6229 -17.6229 -16.5228 -16.5208 -15.2499 -15.2469 -15.1407 -15.1406 -6.0133 -6.0126 -5.8306 -5.8258 -3.2142 -3.2115 -3.1765 -3.1745 -0.6263 -0.6174 -0.6082 -0.6009 0.4567 0.4656 0.5321 0.5371 1.6788 1.6805 2.1891 2.1906 2.5974 2.6000 2.6053 2.6091 12.7432 12.7458 12.8660 12.8831 13.0333 13.0434 13.7601 13.7631 k = 0.0938 0.0873 0.7339 ( 2346 PWs) bands (ev): -17.6229 -17.6228 -16.5228 -16.5205 -15.2504 -15.2470 -15.1408 -15.1408 -6.0091 -6.0084 -5.8273 -5.8220 -3.2267 -3.2236 -3.1854 -3.1832 -0.6245 -0.6134 -0.6101 -0.6035 0.4743 0.4840 0.5490 0.5545 1.6725 1.6745 2.1894 2.1911 2.5893 2.5923 2.5961 2.6003 12.7459 12.7489 12.8520 12.8699 13.0349 13.0450 13.7237 13.7266 k = 0.1042 0.0969 0.7339 ( 2346 PWs) bands (ev): -17.6228 -17.6227 -16.5227 -16.5203 -15.2508 -15.2471 -15.1410 -15.1410 -6.0048 -6.0039 -5.8238 -5.8180 -3.2398 -3.2364 -3.1948 -3.1923 -0.6250 -0.6118 -0.6098 -0.6038 0.4929 0.5034 0.5672 0.5731 1.6657 1.6678 2.1898 2.1918 2.5806 2.5840 2.5864 2.5910 12.7489 12.7523 12.8380 12.8564 13.0362 13.0461 13.6877 13.6906 k = 0.1146 0.1066 0.7339 ( 2342 PWs) bands (ev): -17.6227 -17.6227 -16.5227 -16.5200 -15.2512 -15.2473 -15.1413 -15.1412 -6.0002 -5.9993 -5.8202 -5.8138 -3.2532 -3.2496 -3.2045 -3.2017 -0.6274 -0.6138 -0.6072 -0.6005 0.5121 0.5234 0.5865 0.5928 1.6582 1.6606 2.1902 2.1924 2.5713 2.5753 2.5763 2.5813 12.7523 12.7560 12.8242 12.8430 13.0371 13.0469 13.6526 13.6555 k = 0.1250 0.1163 0.7339 ( 2342 PWs) bands (ev): -17.6226 -17.6226 -16.5226 -16.5198 -15.2516 -15.2474 -15.1415 -15.1414 -5.9955 -5.9946 -5.8165 -5.8096 -3.2669 -3.2629 -3.2143 -3.2113 -0.6307 -0.6169 -0.6038 -0.5961 0.5317 0.5436 0.6067 0.6133 1.6502 1.6528 2.1907 2.1932 2.5614 2.5660 2.5663 2.5715 12.7560 12.7602 12.8106 12.8297 13.0376 13.0473 13.6188 13.6215 k = 0.1354 0.1260 0.7339 ( 2334 PWs) bands (ev): -17.6226 -17.6225 -16.5225 -16.5195 -15.2521 -15.2476 -15.1417 -15.1417 -5.9908 -5.9898 -5.8127 -5.8054 -3.2805 -3.2763 -3.2242 -3.2208 -0.6342 -0.6202 -0.6000 -0.5916 0.5513 0.5638 0.6274 0.6343 1.6418 1.6446 2.1912 2.1941 2.5510 2.5564 2.5567 2.5620 12.7598 12.7646 12.7976 12.8169 13.0379 13.0474 13.5864 13.5890 k = 0.1458 0.1357 0.7339 ( 2340 PWs) bands (ev): -17.6225 -17.6225 -16.5225 -16.5193 -15.2525 -15.2477 -15.1419 -15.1419 -5.9862 -5.9851 -5.8090 -5.8012 -3.2938 -3.2893 -3.2338 -3.2302 -0.6378 -0.6234 -0.5962 -0.5873 0.5706 0.5836 0.6483 0.6555 1.6330 1.6361 2.1918 2.1950 2.5401 2.5464 2.5475 2.5528 12.7637 12.7692 12.7854 12.8047 13.0379 13.0473 13.5558 13.5582 k = 0.1562 0.1454 0.7339 ( 2340 PWs) bands (ev): -17.6224 -17.6224 -16.5224 -16.5190 -15.2528 -15.2479 -15.1421 -15.1421 -5.9817 -5.9805 -5.8053 -5.7972 -3.3065 -3.3019 -3.2431 -3.2393 -0.6411 -0.6265 -0.5926 -0.5831 0.5893 0.6028 0.6690 0.6765 1.6241 1.6273 2.1924 2.1959 2.5292 2.5363 2.5387 2.5441 12.7658 12.7740 12.7759 12.7931 13.0378 13.0470 13.5271 13.5294 k = 0.1667 0.1551 0.7339 ( 2338 PWs) bands (ev): -17.6224 -17.6223 -16.5223 -16.5188 -15.2532 -15.2480 -15.1423 -15.1423 -5.9774 -5.9761 -5.8019 -5.7934 -3.3186 -3.3138 -3.2519 -3.2479 -0.6443 -0.6294 -0.5891 -0.5793 0.6070 0.6209 0.6893 0.6970 1.6151 1.6185 2.1931 2.1970 2.5186 2.5263 2.5305 2.5360 12.7598 12.7754 12.7788 12.7825 13.0375 13.0466 13.5005 13.5027 k = 0.1771 0.1648 0.7339 ( 2340 PWs) bands (ev): -17.6223 -17.6223 -16.5223 -16.5186 -15.2535 -15.2482 -15.1425 -15.1424 -5.9733 -5.9721 -5.7986 -5.7898 -3.3297 -3.3248 -3.2601 -3.2558 -0.6471 -0.6320 -0.5860 -0.5758 0.6235 0.6377 0.7086 0.7164 1.6063 1.6099 2.1938 2.1980 2.5085 2.5169 2.5229 2.5286 12.7506 12.7726 12.7791 12.7839 13.0371 13.0461 13.4764 13.4783 k = 0.1875 0.1745 0.7339 ( 2340 PWs) bands (ev): -17.6223 -17.6222 -16.5222 -16.5184 -15.2538 -15.2483 -15.1426 -15.1426 -5.9697 -5.9684 -5.7957 -5.7866 -3.3398 -3.3347 -3.2674 -3.2630 -0.6496 -0.6343 -0.5832 -0.5728 0.6384 0.6529 0.7265 0.7345 1.5979 1.6017 2.1944 2.1990 2.4992 2.5081 2.5160 2.5219 12.7420 12.7639 12.7833 12.7885 13.0367 13.0456 13.4549 13.4566 k = 0.1979 0.1842 0.7339 ( 2354 PWs) bands (ev): -17.6222 -17.6222 -16.5221 -16.5183 -15.2541 -15.2484 -15.1428 -15.1427 -5.9665 -5.9651 -5.7931 -5.7837 -3.3486 -3.3433 -3.2739 -3.2693 -0.6518 -0.6363 -0.5808 -0.5702 0.6515 0.6663 0.7426 0.7507 1.5901 1.5941 2.1951 2.2000 2.4908 2.5002 2.5099 2.5160 12.7344 12.7564 12.7872 12.7928 13.0362 13.0451 13.4361 13.4377 k = 0.2083 0.1939 0.7339 ( 2362 PWs) bands (ev): -17.6222 -17.6221 -16.5221 -16.5182 -15.2543 -15.2485 -15.1429 -15.1429 -5.9638 -5.9624 -5.7909 -5.7814 -3.3560 -3.3506 -3.2793 -3.2746 -0.6535 -0.6380 -0.5788 -0.5680 0.6625 0.6776 0.7565 0.7647 1.5833 1.5873 2.1956 2.2009 2.4836 2.4935 2.5048 2.5110 12.7281 12.7501 12.7907 12.7967 13.0358 13.0446 13.4205 13.4219 k = 0.2188 0.2036 0.7339 ( 2366 PWs) bands (ev): -17.6222 -17.6221 -16.5220 -16.5181 -15.2545 -15.2486 -15.1430 -15.1430 -5.9616 -5.9602 -5.7892 -5.7794 -3.3618 -3.3564 -3.2837 -3.2788 -0.6549 -0.6393 -0.5772 -0.5663 0.6714 0.6866 0.7678 0.7761 1.5777 1.5818 2.1961 2.2017 2.4777 2.4881 2.5007 2.5070 12.7231 12.7452 12.7937 12.7999 13.0355 13.0443 13.4080 13.4093 k = 0.2292 0.2133 0.7339 ( 2358 PWs) bands (ev): -17.6221 -17.6221 -16.5220 -16.5180 -15.2546 -15.2487 -15.1430 -15.1430 -5.9600 -5.9586 -5.7879 -5.7780 -3.3661 -3.3606 -3.2868 -3.2819 -0.6559 -0.6402 -0.5761 -0.5651 0.6778 0.6932 0.7762 0.7845 1.5735 1.5777 2.1965 2.2023 2.4734 2.4841 2.4978 2.5042 12.7195 12.7416 12.7959 12.8023 13.0352 13.0440 13.3990 13.4002 k = 0.2396 0.2230 0.7339 ( 2356 PWs) bands (ev): -17.6221 -17.6220 -16.5220 -16.5179 -15.2547 -15.2487 -15.1431 -15.1431 -5.9590 -5.9576 -5.7871 -5.7772 -3.3687 -3.3632 -3.2887 -3.2837 -0.6565 -0.6407 -0.5754 -0.5643 0.6817 0.6972 0.7813 0.7896 1.5708 1.5751 2.1968 2.2027 2.4708 2.4816 2.4960 2.5024 12.7173 12.7395 12.7973 12.8038 13.0351 13.0438 13.3936 13.3947 k = 0.2500 0.2327 0.7339 ( 2352 PWs) bands (ev): -17.6221 -17.6220 -16.5220 -16.5179 -15.2547 -15.2487 -15.1431 -15.1431 -5.9587 -5.9573 -5.7869 -5.7769 -3.3695 -3.3640 -3.2893 -3.2844 -0.6567 -0.6409 -0.5752 -0.5641 0.6830 0.6985 0.7830 0.7914 1.5700 1.5742 2.1969 2.2028 2.4699 2.4808 2.4954 2.5018 12.7166 12.7388 12.7978 12.8043 13.0350 13.0437 13.3917 13.3928 Writing output data file BPO4.save init_run : 2.86s CPU 12.11s WALL ( 1 calls) electrons : 427.79s CPU 434.12s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.27s CPU 1.93s WALL ( 1 calls) Called by electrons: c_bands : 427.68s CPU 433.83s WALL ( 1 calls) v_of_rho : 0.12s CPU 0.95s WALL ( 1 calls) v_h : 0.00s CPU 0.06s WALL ( 1 calls) v_xc : 0.11s CPU 0.62s WALL ( 1 calls) newd : 0.31s CPU 0.38s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.10s WALL ( 377 calls) cegterg : 407.16s CPU 410.77s WALL ( 759 calls) Called by sum_band: Called by *egterg: h_psi : 180.30s CPU 187.68s WALL ( 14179 calls) s_psi : 13.10s CPU 14.20s WALL ( 14179 calls) g_psi : 0.28s CPU 0.43s WALL ( 13043 calls) cdiaghg : 161.39s CPU 159.44s WALL ( 13420 calls) cegterg:over : 34.19s CPU 29.83s WALL ( 13043 calls) cegterg:upda : 3.42s CPU 6.53s WALL ( 13043 calls) cegterg:last : 3.90s CPU 4.83s WALL ( 2329 calls) Called by h_psi: h_psi:vloc : 146.97s CPU 153.84s WALL ( 14179 calls) h_psi:vnl : 33.22s CPU 33.38s WALL ( 14179 calls) add_vuspsi : 6.87s CPU 11.10s WALL ( 14179 calls) General routines calbec : 26.32s CPU 22.15s WALL ( 14179 calls) fft : 0.43s CPU 1.41s WALL ( 19 calls) ffts : 0.01s CPU 0.50s WALL ( 4 calls) fftw : 137.20s CPU 143.65s WALL ( 1174888 calls) interpolate : 0.07s CPU 0.56s WALL ( 4 calls) davcio : 0.03s CPU 0.90s WALL ( 754 calls) Parallel routines fft_scatter : 94.47s CPU 99.05s WALL ( 1174911 calls) PWSCF : 7m52.38s CPU 9m 7.66s WALL This run was terminated on: 6:26: 5 12Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=