Program PWSCF v.5.1.1 starts on 12Oct2015 at 4:54:17 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 6 875 378 59 Max 40 23 7 878 396 63 Sum 1893 1091 319 42041 18547 2927 bravais-lattice index = 14 lattice parameter (alat) = 8.5563 a.u. unit-cell volume = 424.5308 (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)= 8.556347 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.538036 celldm(5)= -0.538036 celldm(6)= 0.076071 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.076071 0.997102 0.000000 ) a(3) = ( -0.538036 -0.498551 0.679680 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.076292 0.735641 ) b(2) = ( 0.000000 1.002906 0.735641 ) b(3) = ( 0.000000 0.000000 1.471281 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /home/autes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) B 3.00 10.81100 B( 1.00) P 5.00 30.97380 P( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 380 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026316 k( 2) = ( 0.0000000 0.0000000 0.0141469), wk = 0.0026316 k( 3) = ( 0.0000000 0.0000000 0.0282939), wk = 0.0026316 k( 4) = ( 0.0000000 0.0000000 0.0424408), wk = 0.0026316 k( 5) = ( 0.0000000 0.0000000 0.0565877), wk = 0.0026316 k( 6) = ( 0.0000000 0.0000000 0.0707347), wk = 0.0026316 k( 7) = ( 0.0000000 0.0000000 0.0848816), wk = 0.0026316 k( 8) = ( 0.0000000 0.0000000 0.0990285), wk = 0.0026316 k( 9) = ( 0.0000000 0.0000000 0.1131755), wk = 0.0026316 k( 10) = ( 0.0000000 0.0000000 0.1273224), wk = 0.0026316 k( 11) = ( 0.0000000 0.0000000 0.1414694), wk = 0.0026316 k( 12) = ( 0.0000000 0.0000000 0.1556163), wk = 0.0026316 k( 13) = ( 0.0000000 0.0000000 0.1697632), wk = 0.0026316 k( 14) = ( 0.0000000 0.0000000 0.1839102), wk = 0.0026316 k( 15) = ( 0.0000000 0.0000000 0.1980571), wk = 0.0026316 k( 16) = ( 0.0000000 0.0000000 0.2122040), wk = 0.0026316 k( 17) = ( 0.0000000 0.0000000 0.2263510), wk = 0.0026316 k( 18) = ( 0.0000000 0.0000000 0.2404979), wk = 0.0026316 k( 19) = ( 0.0000000 0.0000000 0.2546448), wk = 0.0026316 k( 20) = ( 0.0000000 0.0000000 0.2687918), wk = 0.0026316 k( 21) = ( 0.0000000 0.0000000 0.2829387), wk = 0.0026316 k( 22) = ( 0.0000000 0.0000000 0.2970856), wk = 0.0026316 k( 23) = ( 0.0000000 0.0000000 0.3112326), wk = 0.0026316 k( 24) = ( 0.0000000 0.0000000 0.3253795), wk = 0.0026316 k( 25) = ( 0.0000000 0.0000000 0.3395264), wk = 0.0026316 k( 26) = ( 0.0000000 0.0000000 0.3536734), wk = 0.0026316 k( 27) = ( 0.0000000 0.0000000 0.3678203), wk = 0.0026316 k( 28) = ( 0.0000000 0.0000000 0.3819672), wk = 0.0026316 k( 29) = ( 0.0000000 0.0000000 0.3961142), wk = 0.0026316 k( 30) = ( 0.0000000 0.0000000 0.4102611), wk = 0.0026316 k( 31) = ( 0.0000000 0.0000000 0.4244081), wk = 0.0026316 k( 32) = ( 0.0000000 0.0000000 0.4385550), wk = 0.0026316 k( 33) = ( 0.0000000 0.0000000 0.4527019), wk = 0.0026316 k( 34) = ( 0.0000000 0.0000000 0.4668489), wk = 0.0026316 k( 35) = ( 0.0000000 0.0000000 0.4809958), wk = 0.0026316 k( 36) = ( 0.0000000 0.0000000 0.4951427), wk = 0.0026316 k( 37) = ( 0.0000000 0.0000000 0.5092897), wk = 0.0026316 k( 38) = ( 0.0000000 0.0000000 0.5234366), wk = 0.0026316 k( 39) = ( 0.0000000 0.0000000 0.5375836), wk = 0.0026316 k( 40) = ( 0.0000000 0.0000000 0.5517305), wk = 0.0026316 k( 41) = ( 0.0000000 0.0000000 0.5658774), wk = 0.0026316 k( 42) = ( 0.0000000 0.0000000 0.5800244), wk = 0.0026316 k( 43) = ( 0.0000000 0.0000000 0.5941713), wk = 0.0026316 k( 44) = ( 0.0000000 0.0000000 0.6083182), wk = 0.0026316 k( 45) = ( 0.0000000 0.0000000 0.6224652), wk = 0.0026316 k( 46) = ( 0.0000000 0.0000000 0.6366121), wk = 0.0026316 k( 47) = ( 0.0000000 0.0000000 0.6507590), wk = 0.0026316 k( 48) = ( 0.0000000 0.0000000 0.6649060), wk = 0.0026316 k( 49) = ( 0.0000000 0.0000000 0.6790529), wk = 0.0026316 k( 50) = ( 0.0000000 0.0000000 0.6931998), wk = 0.0026316 k( 51) = ( 0.0000000 0.0000000 0.7073468), wk = 0.0026316 k( 52) = ( 0.0000000 0.0000000 0.7214937), wk = 0.0026316 k( 53) = ( 0.0000000 0.0000000 0.7356406), wk = 0.0026316 k( 54) = ( 0.0000000 0.0000000 0.7356406), wk = 0.0026316 k( 55) = ( -0.0097570 0.0105297 0.7356406), wk = 0.0026316 k( 56) = ( -0.0195139 0.0210594 0.7356406), wk = 0.0026316 k( 57) = ( -0.0292709 0.0315891 0.7356406), wk = 0.0026316 k( 58) = ( -0.0390279 0.0421188 0.7356406), wk = 0.0026316 k( 59) = ( -0.0487848 0.0526485 0.7356406), wk = 0.0026316 k( 60) = ( -0.0585418 0.0631782 0.7356406), wk = 0.0026316 k( 61) = ( -0.0682988 0.0737079 0.7356406), wk = 0.0026316 k( 62) = ( -0.0780558 0.0842376 0.7356406), wk = 0.0026316 k( 63) = ( -0.0878127 0.0947673 0.7356406), wk = 0.0026316 k( 64) = ( -0.0975697 0.1052970 0.7356406), wk = 0.0026316 k( 65) = ( -0.1073267 0.1158267 0.7356406), wk = 0.0026316 k( 66) = ( -0.1170836 0.1263564 0.7356406), wk = 0.0026316 k( 67) = ( -0.1268406 0.1368861 0.7356406), wk = 0.0026316 k( 68) = ( -0.1365976 0.1474159 0.7356406), wk = 0.0026316 k( 69) = ( -0.1463545 0.1579456 0.7356406), wk = 0.0026316 k( 70) = ( -0.1561115 0.1684753 0.7356406), wk = 0.0026316 k( 71) = ( -0.1658685 0.1790050 0.7356406), wk = 0.0026316 k( 72) = ( -0.1756255 0.1895347 0.7356406), wk = 0.0026316 k( 73) = ( -0.1853824 0.2000644 0.7356406), wk = 0.0026316 k( 74) = ( -0.1951394 0.2105941 0.7356406), wk = 0.0026316 k( 75) = ( -0.2048964 0.2211238 0.7356406), wk = 0.0026316 k( 76) = ( -0.2146533 0.2316535 0.7356406), wk = 0.0026316 k( 77) = ( -0.2146533 0.2316535 0.7356406), wk = 0.0026316 k( 78) = ( -0.2214473 0.2389855 0.7256448), wk = 0.0026316 k( 79) = ( -0.2282413 0.2463176 0.7156490), wk = 0.0026316 k( 80) = ( -0.2350352 0.2536496 0.7056531), wk = 0.0026316 k( 81) = ( -0.2418292 0.2609816 0.6956573), wk = 0.0026316 k( 82) = ( -0.2486232 0.2683137 0.6856614), wk = 0.0026316 k( 83) = ( -0.2554171 0.2756457 0.6756656), wk = 0.0026316 k( 84) = ( -0.2622111 0.2829777 0.6656698), wk = 0.0026316 k( 85) = ( -0.2690051 0.2903098 0.6556739), wk = 0.0026316 k( 86) = ( -0.2757990 0.2976418 0.6456781), wk = 0.0026316 k( 87) = ( -0.2825930 0.3049739 0.6356823), wk = 0.0026316 k( 88) = ( -0.2893870 0.3123059 0.6256864), wk = 0.0026316 k( 89) = ( -0.2961809 0.3196379 0.6156906), wk = 0.0026316 k( 90) = ( -0.3029749 0.3269700 0.6056947), wk = 0.0026316 k( 91) = ( -0.3097689 0.3343020 0.5956989), wk = 0.0026316 k( 92) = ( -0.3165629 0.3416340 0.5857031), wk = 0.0026316 k( 93) = ( -0.3233568 0.3489661 0.5757072), wk = 0.0026316 k( 94) = ( -0.3301508 0.3562981 0.5657114), wk = 0.0026316 k( 95) = ( -0.3369448 0.3636302 0.5557155), wk = 0.0026316 k( 96) = ( -0.3437387 0.3709622 0.5457197), wk = 0.0026316 k( 97) = ( -0.3505327 0.3782942 0.5357239), wk = 0.0026316 k( 98) = ( -0.3573267 0.3856263 0.5257280), wk = 0.0026316 k( 99) = ( -0.3573267 0.3856263 0.5257280), wk = 0.0026316 k( 100) = ( -0.3504550 0.3782104 0.5156179), wk = 0.0026316 k( 101) = ( -0.3435833 0.3707945 0.5055077), wk = 0.0026316 k( 102) = ( -0.3367117 0.3633786 0.4953976), wk = 0.0026316 k( 103) = ( -0.3298400 0.3559627 0.4852874), wk = 0.0026316 k( 104) = ( -0.3229683 0.3485468 0.4751773), wk = 0.0026316 k( 105) = ( -0.3160967 0.3411309 0.4650671), wk = 0.0026316 k( 106) = ( -0.3092250 0.3337150 0.4549570), wk = 0.0026316 k( 107) = ( -0.3023533 0.3262991 0.4448468), wk = 0.0026316 k( 108) = ( -0.2954817 0.3188833 0.4347366), wk = 0.0026316 k( 109) = ( -0.2886100 0.3114674 0.4246265), wk = 0.0026316 k( 110) = ( -0.2817383 0.3040515 0.4145163), wk = 0.0026316 k( 111) = ( -0.2748667 0.2966356 0.4044062), wk = 0.0026316 k( 112) = ( -0.2679950 0.2892197 0.3942960), wk = 0.0026316 k( 113) = ( -0.2611233 0.2818038 0.3841859), wk = 0.0026316 k( 114) = ( -0.2542517 0.2743879 0.3740757), wk = 0.0026316 k( 115) = ( -0.2473800 0.2669720 0.3639656), wk = 0.0026316 k( 116) = ( -0.2405083 0.2595561 0.3538554), wk = 0.0026316 k( 117) = ( -0.2336367 0.2521403 0.3437453), wk = 0.0026316 k( 118) = ( -0.2267650 0.2447244 0.3336351), wk = 0.0026316 k( 119) = ( -0.2198933 0.2373085 0.3235249), wk = 0.0026316 k( 120) = ( -0.2130217 0.2298926 0.3134148), wk = 0.0026316 k( 121) = ( -0.2061500 0.2224767 0.3033046), wk = 0.0026316 k( 122) = ( -0.1992783 0.2150608 0.2931945), wk = 0.0026316 k( 123) = ( -0.1924067 0.2076449 0.2830843), wk = 0.0026316 k( 124) = ( -0.1855350 0.2002290 0.2729742), wk = 0.0026316 k( 125) = ( -0.1786633 0.1928131 0.2628640), wk = 0.0026316 k( 126) = ( -0.1717917 0.1853972 0.2527539), wk = 0.0026316 k( 127) = ( -0.1649200 0.1779814 0.2426437), wk = 0.0026316 k( 128) = ( -0.1580483 0.1705655 0.2325335), wk = 0.0026316 k( 129) = ( -0.1511767 0.1631496 0.2224234), wk = 0.0026316 k( 130) = ( -0.1443050 0.1557337 0.2123132), wk = 0.0026316 k( 131) = ( -0.1374333 0.1483178 0.2022031), wk = 0.0026316 k( 132) = ( -0.1305617 0.1409019 0.1920929), wk = 0.0026316 k( 133) = ( -0.1236900 0.1334860 0.1819828), wk = 0.0026316 k( 134) = ( -0.1168183 0.1260701 0.1718726), wk = 0.0026316 k( 135) = ( -0.1099467 0.1186542 0.1617625), wk = 0.0026316 k( 136) = ( -0.1030750 0.1112383 0.1516523), wk = 0.0026316 k( 137) = ( -0.0962033 0.1038225 0.1415422), wk = 0.0026316 k( 138) = ( -0.0893317 0.0964066 0.1314320), wk = 0.0026316 k( 139) = ( -0.0824600 0.0889907 0.1213219), wk = 0.0026316 k( 140) = ( -0.0755883 0.0815748 0.1112117), wk = 0.0026316 k( 141) = ( -0.0687167 0.0741589 0.1011015), wk = 0.0026316 k( 142) = ( -0.0618450 0.0667430 0.0909914), wk = 0.0026316 k( 143) = ( -0.0549733 0.0593271 0.0808812), wk = 0.0026316 k( 144) = ( -0.0481017 0.0519112 0.0707711), wk = 0.0026316 k( 145) = ( -0.0412300 0.0444953 0.0606609), wk = 0.0026316 k( 146) = ( -0.0343583 0.0370794 0.0505508), wk = 0.0026316 k( 147) = ( -0.0274867 0.0296636 0.0404406), wk = 0.0026316 k( 148) = ( -0.0206150 0.0222477 0.0303305), wk = 0.0026316 k( 149) = ( -0.0137433 0.0148318 0.0202203), wk = 0.0026316 k( 150) = ( -0.0068717 0.0074159 0.0101102), wk = 0.0026316 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026316 k( 152) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026316 k( 153) = ( 0.0104167 0.0096522 -0.0000000), wk = 0.0026316 k( 154) = ( 0.0208333 0.0193045 -0.0000000), wk = 0.0026316 k( 155) = ( 0.0312500 0.0289567 -0.0000000), wk = 0.0026316 k( 156) = ( 0.0416667 0.0386089 -0.0000000), wk = 0.0026316 k( 157) = ( 0.0520833 0.0482611 -0.0000000), wk = 0.0026316 k( 158) = ( 0.0625000 0.0579134 -0.0000000), wk = 0.0026316 k( 159) = ( 0.0729167 0.0675656 -0.0000000), wk = 0.0026316 k( 160) = ( 0.0833333 0.0772178 -0.0000000), wk = 0.0026316 k( 161) = ( 0.0937500 0.0868701 -0.0000000), wk = 0.0026316 k( 162) = ( 0.1041667 0.0965223 -0.0000000), wk = 0.0026316 k( 163) = ( 0.1145833 0.1061745 -0.0000000), wk = 0.0026316 k( 164) = ( 0.1250000 0.1158267 -0.0000000), wk = 0.0026316 k( 165) = ( 0.1354167 0.1254790 -0.0000000), wk = 0.0026316 k( 166) = ( 0.1458333 0.1351312 -0.0000000), wk = 0.0026316 k( 167) = ( 0.1562500 0.1447834 -0.0000000), wk = 0.0026316 k( 168) = ( 0.1666667 0.1544357 -0.0000000), wk = 0.0026316 k( 169) = ( 0.1770833 0.1640879 -0.0000000), wk = 0.0026316 k( 170) = ( 0.1875000 0.1737401 -0.0000000), wk = 0.0026316 k( 171) = ( 0.1979167 0.1833923 -0.0000000), wk = 0.0026316 k( 172) = ( 0.2083333 0.1930446 -0.0000000), wk = 0.0026316 k( 173) = ( 0.2187500 0.2026968 -0.0000000), wk = 0.0026316 k( 174) = ( 0.2291667 0.2123490 -0.0000000), wk = 0.0026316 k( 175) = ( 0.2395833 0.2220012 -0.0000000), wk = 0.0026316 k( 176) = ( 0.2500000 0.2316535 -0.0000000), wk = 0.0026316 k( 177) = ( 0.2604167 0.2413057 -0.0000000), wk = 0.0026316 k( 178) = ( 0.2708333 0.2509579 -0.0000000), wk = 0.0026316 k( 179) = ( 0.2812500 0.2606102 -0.0000000), wk = 0.0026316 k( 180) = ( 0.2916667 0.2702624 -0.0000000), wk = 0.0026316 k( 181) = ( 0.3020833 0.2799146 -0.0000000), wk = 0.0026316 k( 182) = ( 0.3125000 0.2895668 -0.0000000), wk = 0.0026316 k( 183) = ( 0.3229167 0.2992191 -0.0000000), wk = 0.0026316 k( 184) = ( 0.3333333 0.3088713 -0.0000000), wk = 0.0026316 k( 185) = ( 0.3437500 0.3185235 -0.0000000), wk = 0.0026316 k( 186) = ( 0.3541667 0.3281758 -0.0000000), wk = 0.0026316 k( 187) = ( 0.3645833 0.3378280 -0.0000000), wk = 0.0026316 k( 188) = ( 0.3750000 0.3474802 -0.0000000), wk = 0.0026316 k( 189) = ( 0.3854167 0.3571324 -0.0000000), wk = 0.0026316 k( 190) = ( 0.3958333 0.3667847 -0.0000000), wk = 0.0026316 k( 191) = ( 0.4062500 0.3764369 -0.0000000), wk = 0.0026316 k( 192) = ( 0.4166667 0.3860891 -0.0000000), wk = 0.0026316 k( 193) = ( 0.4270833 0.3957414 -0.0000000), wk = 0.0026316 k( 194) = ( 0.4375000 0.4053936 -0.0000000), wk = 0.0026316 k( 195) = ( 0.4479167 0.4150458 -0.0000000), wk = 0.0026316 k( 196) = ( 0.4583333 0.4246980 -0.0000000), wk = 0.0026316 k( 197) = ( 0.4687500 0.4343503 -0.0000000), wk = 0.0026316 k( 198) = ( 0.4791667 0.4440025 -0.0000000), wk = 0.0026316 k( 199) = ( 0.4895833 0.4536547 -0.0000000), wk = 0.0026316 k( 200) = ( 0.5000000 0.4633070 -0.0000000), wk = 0.0026316 k( 201) = ( 0.5000000 0.4633070 -0.0000000), wk = 0.0026316 k( 202) = ( 0.4932060 0.4706390 0.0099958), wk = 0.0026316 k( 203) = ( 0.4864121 0.4779710 0.0199917), wk = 0.0026316 k( 204) = ( 0.4796181 0.4853031 0.0299875), wk = 0.0026316 k( 205) = ( 0.4728241 0.4926351 0.0399833), wk = 0.0026316 k( 206) = ( 0.4660302 0.4999671 0.0499792), wk = 0.0026316 k( 207) = ( 0.4592362 0.5072992 0.0599750), wk = 0.0026316 k( 208) = ( 0.4524422 0.5146312 0.0699709), wk = 0.0026316 k( 209) = ( 0.4456483 0.5219633 0.0799667), wk = 0.0026316 k( 210) = ( 0.4388543 0.5292953 0.0899625), wk = 0.0026316 k( 211) = ( 0.4320603 0.5366273 0.0999584), wk = 0.0026316 k( 212) = ( 0.4252664 0.5439594 0.1099542), wk = 0.0026316 k( 213) = ( 0.4184724 0.5512914 0.1199501), wk = 0.0026316 k( 214) = ( 0.4116784 0.5586235 0.1299459), wk = 0.0026316 k( 215) = ( 0.4048845 0.5659555 0.1399417), wk = 0.0026316 k( 216) = ( 0.3980905 0.5732875 0.1499376), wk = 0.0026316 k( 217) = ( 0.3912965 0.5806196 0.1599334), wk = 0.0026316 k( 218) = ( 0.3845025 0.5879516 0.1699293), wk = 0.0026316 k( 219) = ( 0.3777086 0.5952836 0.1799251), wk = 0.0026316 k( 220) = ( 0.3709146 0.6026157 0.1899209), wk = 0.0026316 k( 221) = ( 0.3641206 0.6099477 0.1999168), wk = 0.0026316 k( 222) = ( 0.3573267 0.6172797 0.2099126), wk = 0.0026316 k( 223) = ( 0.3573267 0.6172797 0.2099126), wk = 0.0026316 k( 224) = ( 0.3450051 0.6132857 0.2153577), wk = 0.0026316 k( 225) = ( 0.3326834 0.6092917 0.2208028), wk = 0.0026316 k( 226) = ( 0.3203618 0.6052977 0.2262479), wk = 0.0026316 k( 227) = ( 0.3080402 0.6013036 0.2316930), wk = 0.0026316 k( 228) = ( 0.2957186 0.5973096 0.2371381), wk = 0.0026316 k( 229) = ( 0.2833970 0.5933156 0.2425832), wk = 0.0026316 k( 230) = ( 0.2710754 0.5893216 0.2480283), wk = 0.0026316 k( 231) = ( 0.2587538 0.5853275 0.2534734), wk = 0.0026316 k( 232) = ( 0.2464322 0.5813335 0.2589184), wk = 0.0026316 k( 233) = ( 0.2341106 0.5773395 0.2643635), wk = 0.0026316 k( 234) = ( 0.2217890 0.5733455 0.2698086), wk = 0.0026316 k( 235) = ( 0.2094674 0.5693514 0.2752537), wk = 0.0026316 k( 236) = ( 0.1971458 0.5653574 0.2806988), wk = 0.0026316 k( 237) = ( 0.1848241 0.5613634 0.2861439), wk = 0.0026316 k( 238) = ( 0.1725025 0.5573694 0.2915890), wk = 0.0026316 k( 239) = ( 0.1601809 0.5533753 0.2970341), wk = 0.0026316 k( 240) = ( 0.1478593 0.5493813 0.3024792), wk = 0.0026316 k( 241) = ( 0.1355377 0.5453873 0.3079243), wk = 0.0026316 k( 242) = ( 0.1232161 0.5413933 0.3133694), wk = 0.0026316 k( 243) = ( 0.1108945 0.5373992 0.3188145), wk = 0.0026316 k( 244) = ( 0.0985729 0.5334052 0.3242596), wk = 0.0026316 k( 245) = ( 0.0862513 0.5294112 0.3297047), wk = 0.0026316 k( 246) = ( 0.0739297 0.5254172 0.3351498), wk = 0.0026316 k( 247) = ( 0.0616080 0.5214231 0.3405948), wk = 0.0026316 k( 248) = ( 0.0492864 0.5174291 0.3460399), wk = 0.0026316 k( 249) = ( 0.0369648 0.5134351 0.3514850), wk = 0.0026316 k( 250) = ( 0.0246432 0.5094411 0.3569301), wk = 0.0026316 k( 251) = ( 0.0123216 0.5054470 0.3623752), wk = 0.0026316 k( 252) = ( 0.0000000 0.5014530 0.3678203), wk = 0.0026316 k( 253) = ( 0.0000000 0.5014530 0.3678203), wk = 0.0026316 k( 254) = ( 0.0067568 0.4941611 0.3777614), wk = 0.0026316 k( 255) = ( 0.0135135 0.4868693 0.3877025), wk = 0.0026316 k( 256) = ( 0.0202703 0.4795774 0.3976436), wk = 0.0026316 k( 257) = ( 0.0270270 0.4722855 0.4075847), wk = 0.0026316 k( 258) = ( 0.0337838 0.4649936 0.4175258), wk = 0.0026316 k( 259) = ( 0.0405405 0.4577017 0.4274669), wk = 0.0026316 k( 260) = ( 0.0472973 0.4504099 0.4374080), wk = 0.0026316 k( 261) = ( 0.0540540 0.4431180 0.4473490), wk = 0.0026316 k( 262) = ( 0.0608108 0.4358261 0.4572901), wk = 0.0026316 k( 263) = ( 0.0675676 0.4285342 0.4672312), wk = 0.0026316 k( 264) = ( 0.0743243 0.4212423 0.4771723), wk = 0.0026316 k( 265) = ( 0.0810811 0.4139505 0.4871134), wk = 0.0026316 k( 266) = ( 0.0878378 0.4066586 0.4970545), wk = 0.0026316 k( 267) = ( 0.0945946 0.3993667 0.5069956), wk = 0.0026316 k( 268) = ( 0.1013514 0.3920748 0.5169367), wk = 0.0026316 k( 269) = ( 0.1081081 0.3847829 0.5268778), wk = 0.0026316 k( 270) = ( 0.1148649 0.3774911 0.5368188), wk = 0.0026316 k( 271) = ( 0.1216216 0.3701992 0.5467599), wk = 0.0026316 k( 272) = ( 0.1283784 0.3629073 0.5567010), wk = 0.0026316 k( 273) = ( 0.1351351 0.3556154 0.5666421), wk = 0.0026316 k( 274) = ( 0.1418919 0.3483235 0.5765832), wk = 0.0026316 k( 275) = ( 0.1486486 0.3410317 0.5865243), wk = 0.0026316 k( 276) = ( 0.1554054 0.3337398 0.5964654), wk = 0.0026316 k( 277) = ( 0.1621622 0.3264479 0.6064065), wk = 0.0026316 k( 278) = ( 0.1689189 0.3191560 0.6163476), wk = 0.0026316 k( 279) = ( 0.1756757 0.3118641 0.6262887), wk = 0.0026316 k( 280) = ( 0.1824324 0.3045723 0.6362297), wk = 0.0026316 k( 281) = ( 0.1891892 0.2972804 0.6461708), wk = 0.0026316 k( 282) = ( 0.1959460 0.2899885 0.6561119), wk = 0.0026316 k( 283) = ( 0.2027027 0.2826966 0.6660530), wk = 0.0026316 k( 284) = ( 0.2094595 0.2754048 0.6759941), wk = 0.0026316 k( 285) = ( 0.2162162 0.2681129 0.6859352), wk = 0.0026316 k( 286) = ( 0.2229730 0.2608210 0.6958763), wk = 0.0026316 k( 287) = ( 0.2297297 0.2535291 0.7058174), wk = 0.0026316 k( 288) = ( 0.2364865 0.2462372 0.7157585), wk = 0.0026316 k( 289) = ( 0.2432432 0.2389454 0.7256995), wk = 0.0026316 k( 290) = ( 0.2500000 0.2316535 0.7356406), wk = 0.0026316 k( 291) = ( 0.2500000 0.2316535 0.7356406), wk = 0.0026316 k( 292) = ( 0.2575758 0.2386733 0.7260705), wk = 0.0026316 k( 293) = ( 0.2651515 0.2456931 0.7165003), wk = 0.0026316 k( 294) = ( 0.2727273 0.2527129 0.7069301), wk = 0.0026316 k( 295) = ( 0.2803030 0.2597327 0.6973600), wk = 0.0026316 k( 296) = ( 0.2878788 0.2667525 0.6877898), wk = 0.0026316 k( 297) = ( 0.2954545 0.2737723 0.6782197), wk = 0.0026316 k( 298) = ( 0.3030303 0.2807921 0.6686495), wk = 0.0026316 k( 299) = ( 0.3106061 0.2878119 0.6590793), wk = 0.0026316 k( 300) = ( 0.3181818 0.2948317 0.6495092), wk = 0.0026316 k( 301) = ( 0.3257576 0.3018515 0.6399390), wk = 0.0026316 k( 302) = ( 0.3333333 0.3088713 0.6303688), wk = 0.0026316 k( 303) = ( 0.3409091 0.3158911 0.6207987), wk = 0.0026316 k( 304) = ( 0.3484849 0.3229109 0.6112285), wk = 0.0026316 k( 305) = ( 0.3560606 0.3299307 0.6016583), wk = 0.0026316 k( 306) = ( 0.3636364 0.3369505 0.5920882), wk = 0.0026316 k( 307) = ( 0.3712121 0.3439703 0.5825180), wk = 0.0026316 k( 308) = ( 0.3787879 0.3509901 0.5729478), wk = 0.0026316 k( 309) = ( 0.3863636 0.3580099 0.5633777), wk = 0.0026316 k( 310) = ( 0.3939394 0.3650297 0.5538075), wk = 0.0026316 k( 311) = ( 0.4015151 0.3720495 0.5442373), wk = 0.0026316 k( 312) = ( 0.4090909 0.3790693 0.5346672), wk = 0.0026316 k( 313) = ( 0.4166667 0.3860891 0.5250970), wk = 0.0026316 k( 314) = ( 0.4242424 0.3931089 0.5155268), wk = 0.0026316 k( 315) = ( 0.4318182 0.4001287 0.5059567), wk = 0.0026316 k( 316) = ( 0.4393939 0.4071485 0.4963865), wk = 0.0026316 k( 317) = ( 0.4469697 0.4141683 0.4868164), wk = 0.0026316 k( 318) = ( 0.4545455 0.4211881 0.4772462), wk = 0.0026316 k( 319) = ( 0.4621212 0.4282079 0.4676760), wk = 0.0026316 k( 320) = ( 0.4696970 0.4352277 0.4581059), wk = 0.0026316 k( 321) = ( 0.4772727 0.4422476 0.4485357), wk = 0.0026316 k( 322) = ( 0.4848485 0.4492673 0.4389655), wk = 0.0026316 k( 323) = ( 0.4924242 0.4562872 0.4293954), wk = 0.0026316 k( 324) = ( 0.5000000 0.4633070 0.4198252), wk = 0.0026316 k( 325) = ( 0.5000000 0.4633070 0.4198252), wk = 0.0026316 k( 326) = ( 0.5000000 0.4633070 0.4058310), wk = 0.0026316 k( 327) = ( 0.5000000 0.4633070 0.3918369), wk = 0.0026316 k( 328) = ( 0.5000000 0.4633070 0.3778427), wk = 0.0026316 k( 329) = ( 0.5000000 0.4633070 0.3638485), wk = 0.0026316 k( 330) = ( 0.5000000 0.4633070 0.3498543), wk = 0.0026316 k( 331) = ( 0.5000000 0.4633070 0.3358602), wk = 0.0026316 k( 332) = ( 0.5000000 0.4633070 0.3218660), wk = 0.0026316 k( 333) = ( 0.5000000 0.4633070 0.3078718), wk = 0.0026316 k( 334) = ( 0.5000000 0.4633070 0.2938776), wk = 0.0026316 k( 335) = ( 0.5000000 0.4633070 0.2798835), wk = 0.0026316 k( 336) = ( 0.5000000 0.4633070 0.2658893), wk = 0.0026316 k( 337) = ( 0.5000000 0.4633070 0.2518951), wk = 0.0026316 k( 338) = ( 0.5000000 0.4633070 0.2379009), wk = 0.0026316 k( 339) = ( 0.5000000 0.4633070 0.2239068), wk = 0.0026316 k( 340) = ( 0.5000000 0.4633070 0.2099126), wk = 0.0026316 k( 341) = ( 0.5000000 0.4633070 0.1959184), wk = 0.0026316 k( 342) = ( 0.5000000 0.4633070 0.1819243), wk = 0.0026316 k( 343) = ( 0.5000000 0.4633070 0.1679301), wk = 0.0026316 k( 344) = ( 0.5000000 0.4633070 0.1539359), wk = 0.0026316 k( 345) = ( 0.5000000 0.4633070 0.1399417), wk = 0.0026316 k( 346) = ( 0.5000000 0.4633070 0.1259476), wk = 0.0026316 k( 347) = ( 0.5000000 0.4633070 0.1119534), wk = 0.0026316 k( 348) = ( 0.5000000 0.4633070 0.0979592), wk = 0.0026316 k( 349) = ( 0.5000000 0.4633070 0.0839650), wk = 0.0026316 k( 350) = ( 0.5000000 0.4633070 0.0699709), wk = 0.0026316 k( 351) = ( 0.5000000 0.4633070 0.0559767), wk = 0.0026316 k( 352) = ( 0.5000000 0.4633070 0.0419825), wk = 0.0026316 k( 353) = ( 0.5000000 0.4633070 0.0279883), wk = 0.0026316 k( 354) = ( 0.5000000 0.4633070 0.0139942), wk = 0.0026316 k( 355) = ( 0.5000000 0.4633070 -0.0000000), wk = 0.0026316 k( 356) = ( 0.0000000 0.0000000 0.7356406), wk = 0.0026316 k( 357) = ( 0.0104167 0.0096522 0.7356406), wk = 0.0026316 k( 358) = ( 0.0208333 0.0193045 0.7356406), wk = 0.0026316 k( 359) = ( 0.0312500 0.0289567 0.7356406), wk = 0.0026316 k( 360) = ( 0.0416667 0.0386089 0.7356406), wk = 0.0026316 k( 361) = ( 0.0520833 0.0482611 0.7356406), wk = 0.0026316 k( 362) = ( 0.0625000 0.0579134 0.7356406), wk = 0.0026316 k( 363) = ( 0.0729167 0.0675656 0.7356406), wk = 0.0026316 k( 364) = ( 0.0833333 0.0772178 0.7356406), wk = 0.0026316 k( 365) = ( 0.0937500 0.0868701 0.7356406), wk = 0.0026316 k( 366) = ( 0.1041667 0.0965223 0.7356406), wk = 0.0026316 k( 367) = ( 0.1145833 0.1061745 0.7356406), wk = 0.0026316 k( 368) = ( 0.1250000 0.1158267 0.7356406), wk = 0.0026316 k( 369) = ( 0.1354167 0.1254790 0.7356406), wk = 0.0026316 k( 370) = ( 0.1458333 0.1351312 0.7356406), wk = 0.0026316 k( 371) = ( 0.1562500 0.1447834 0.7356406), wk = 0.0026316 k( 372) = ( 0.1666667 0.1544357 0.7356406), wk = 0.0026316 k( 373) = ( 0.1770833 0.1640879 0.7356406), wk = 0.0026316 k( 374) = ( 0.1875000 0.1737401 0.7356406), wk = 0.0026316 k( 375) = ( 0.1979167 0.1833923 0.7356406), wk = 0.0026316 k( 376) = ( 0.2083333 0.1930446 0.7356406), wk = 0.0026316 k( 377) = ( 0.2187500 0.2026968 0.7356406), wk = 0.0026316 k( 378) = ( 0.2291667 0.2123490 0.7356406), wk = 0.0026316 k( 379) = ( 0.2395833 0.2220012 0.7356406), wk = 0.0026316 k( 380) = ( 0.2500000 0.2316535 0.7356406), wk = 0.0026316 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026316 k( 2) = ( 0.0000000 0.0000000 0.0096154), wk = 0.0026316 k( 3) = ( 0.0000000 0.0000000 0.0192308), wk = 0.0026316 k( 4) = ( 0.0000000 0.0000000 0.0288462), wk = 0.0026316 k( 5) = ( 0.0000000 0.0000000 0.0384615), wk = 0.0026316 k( 6) = ( 0.0000000 0.0000000 0.0480769), wk = 0.0026316 k( 7) = ( 0.0000000 0.0000000 0.0576923), wk = 0.0026316 k( 8) = ( 0.0000000 0.0000000 0.0673077), wk = 0.0026316 k( 9) = ( 0.0000000 0.0000000 0.0769231), wk = 0.0026316 k( 10) = ( 0.0000000 0.0000000 0.0865385), wk = 0.0026316 k( 11) = ( 0.0000000 0.0000000 0.0961538), wk = 0.0026316 k( 12) = ( 0.0000000 0.0000000 0.1057692), wk = 0.0026316 k( 13) = ( 0.0000000 0.0000000 0.1153846), wk = 0.0026316 k( 14) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0026316 k( 15) = ( 0.0000000 0.0000000 0.1346154), wk = 0.0026316 k( 16) = ( 0.0000000 0.0000000 0.1442308), wk = 0.0026316 k( 17) = ( 0.0000000 0.0000000 0.1538461), wk = 0.0026316 k( 18) = ( 0.0000000 0.0000000 0.1634615), wk = 0.0026316 k( 19) = ( 0.0000000 0.0000000 0.1730769), wk = 0.0026316 k( 20) = ( 0.0000000 0.0000000 0.1826923), wk = 0.0026316 k( 21) = ( 0.0000000 0.0000000 0.1923077), wk = 0.0026316 k( 22) = ( 0.0000000 0.0000000 0.2019231), wk = 0.0026316 k( 23) = ( 0.0000000 0.0000000 0.2115385), wk = 0.0026316 k( 24) = ( 0.0000000 0.0000000 0.2211539), wk = 0.0026316 k( 25) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0026316 k( 26) = ( 0.0000000 0.0000000 0.2403846), wk = 0.0026316 k( 27) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0026316 k( 28) = ( 0.0000000 0.0000000 0.2596154), wk = 0.0026316 k( 29) = ( 0.0000000 0.0000000 0.2692308), wk = 0.0026316 k( 30) = ( 0.0000000 0.0000000 0.2788462), wk = 0.0026316 k( 31) = ( 0.0000000 0.0000000 0.2884615), wk = 0.0026316 k( 32) = ( 0.0000000 0.0000000 0.2980769), wk = 0.0026316 k( 33) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0026316 k( 34) = ( 0.0000000 0.0000000 0.3173077), wk = 0.0026316 k( 35) = ( 0.0000000 0.0000000 0.3269231), wk = 0.0026316 k( 36) = ( 0.0000000 0.0000000 0.3365385), wk = 0.0026316 k( 37) = ( 0.0000000 0.0000000 0.3461538), wk = 0.0026316 k( 38) = ( 0.0000000 0.0000000 0.3557692), wk = 0.0026316 k( 39) = ( 0.0000000 0.0000000 0.3653846), wk = 0.0026316 k( 40) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0026316 k( 41) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0026316 k( 42) = ( 0.0000000 0.0000000 0.3942308), wk = 0.0026316 k( 43) = ( 0.0000000 0.0000000 0.4038462), wk = 0.0026316 k( 44) = ( 0.0000000 0.0000000 0.4134615), wk = 0.0026316 k( 45) = ( 0.0000000 0.0000000 0.4230769), wk = 0.0026316 k( 46) = ( 0.0000000 0.0000000 0.4326923), wk = 0.0026316 k( 47) = ( 0.0000000 0.0000000 0.4423077), wk = 0.0026316 k( 48) = ( 0.0000000 0.0000000 0.4519231), wk = 0.0026316 k( 49) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0026316 k( 50) = ( 0.0000000 0.0000000 0.4711538), wk = 0.0026316 k( 51) = ( 0.0000000 0.0000000 0.4807692), wk = 0.0026316 k( 52) = ( 0.0000000 0.0000000 0.4903846), wk = 0.0026316 k( 53) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026316 k( 54) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026316 k( 55) = ( -0.0097570 0.0097570 0.5000000), wk = 0.0026316 k( 56) = ( -0.0195139 0.0195139 0.5000000), wk = 0.0026316 k( 57) = ( -0.0292709 0.0292709 0.5000000), wk = 0.0026316 k( 58) = ( -0.0390279 0.0390279 0.5000000), wk = 0.0026316 k( 59) = ( -0.0487848 0.0487849 0.5000000), wk = 0.0026316 k( 60) = ( -0.0585418 0.0585418 0.5000000), wk = 0.0026316 k( 61) = ( -0.0682988 0.0682988 0.5000000), wk = 0.0026316 k( 62) = ( -0.0780558 0.0780558 0.5000000), wk = 0.0026316 k( 63) = ( -0.0878127 0.0878127 0.5000000), wk = 0.0026316 k( 64) = ( -0.0975697 0.0975697 0.5000000), wk = 0.0026316 k( 65) = ( -0.1073267 0.1073267 0.5000000), wk = 0.0026316 k( 66) = ( -0.1170836 0.1170836 0.5000000), wk = 0.0026316 k( 67) = ( -0.1268406 0.1268406 0.5000000), wk = 0.0026316 k( 68) = ( -0.1365976 0.1365976 0.5000000), wk = 0.0026316 k( 69) = ( -0.1463545 0.1463545 0.5000000), wk = 0.0026316 k( 70) = ( -0.1561115 0.1561115 0.5000000), wk = 0.0026316 k( 71) = ( -0.1658685 0.1658685 0.5000000), wk = 0.0026316 k( 72) = ( -0.1756255 0.1756255 0.5000000), wk = 0.0026316 k( 73) = ( -0.1853824 0.1853824 0.5000000), wk = 0.0026316 k( 74) = ( -0.1951394 0.1951394 0.5000000), wk = 0.0026316 k( 75) = ( -0.2048964 0.2048964 0.5000000), wk = 0.0026316 k( 76) = ( -0.2146533 0.2146533 0.5000000), wk = 0.0026316 k( 77) = ( -0.2146533 0.2146533 0.5000000), wk = 0.0026316 k( 78) = ( -0.2214473 0.2214473 0.4932060), wk = 0.0026316 k( 79) = ( -0.2282413 0.2282413 0.4864121), wk = 0.0026316 k( 80) = ( -0.2350352 0.2350352 0.4796181), wk = 0.0026316 k( 81) = ( -0.2418292 0.2418292 0.4728241), wk = 0.0026316 k( 82) = ( -0.2486232 0.2486232 0.4660302), wk = 0.0026316 k( 83) = ( -0.2554171 0.2554172 0.4592362), wk = 0.0026316 k( 84) = ( -0.2622111 0.2622111 0.4524422), wk = 0.0026316 k( 85) = ( -0.2690051 0.2690051 0.4456483), wk = 0.0026316 k( 86) = ( -0.2757990 0.2757990 0.4388543), wk = 0.0026316 k( 87) = ( -0.2825930 0.2825930 0.4320603), wk = 0.0026316 k( 88) = ( -0.2893870 0.2893870 0.4252664), wk = 0.0026316 k( 89) = ( -0.2961809 0.2961809 0.4184724), wk = 0.0026316 k( 90) = ( -0.3029749 0.3029749 0.4116784), wk = 0.0026316 k( 91) = ( -0.3097689 0.3097689 0.4048844), wk = 0.0026316 k( 92) = ( -0.3165629 0.3165629 0.3980905), wk = 0.0026316 k( 93) = ( -0.3233568 0.3233568 0.3912965), wk = 0.0026316 k( 94) = ( -0.3301508 0.3301508 0.3845025), wk = 0.0026316 k( 95) = ( -0.3369448 0.3369448 0.3777086), wk = 0.0026316 k( 96) = ( -0.3437387 0.3437387 0.3709146), wk = 0.0026316 k( 97) = ( -0.3505327 0.3505327 0.3641206), wk = 0.0026316 k( 98) = ( -0.3573267 0.3573267 0.3573267), wk = 0.0026316 k( 99) = ( -0.3573267 0.3573267 0.3573267), wk = 0.0026316 k( 100) = ( -0.3504550 0.3504550 0.3504550), wk = 0.0026316 k( 101) = ( -0.3435833 0.3435833 0.3435833), wk = 0.0026316 k( 102) = ( -0.3367117 0.3367117 0.3367117), wk = 0.0026316 k( 103) = ( -0.3298400 0.3298400 0.3298400), wk = 0.0026316 k( 104) = ( -0.3229683 0.3229683 0.3229683), wk = 0.0026316 k( 105) = ( -0.3160967 0.3160967 0.3160967), wk = 0.0026316 k( 106) = ( -0.3092250 0.3092250 0.3092250), wk = 0.0026316 k( 107) = ( -0.3023533 0.3023533 0.3023533), wk = 0.0026316 k( 108) = ( -0.2954817 0.2954817 0.2954817), wk = 0.0026316 k( 109) = ( -0.2886100 0.2886100 0.2886100), wk = 0.0026316 k( 110) = ( -0.2817383 0.2817383 0.2817383), wk = 0.0026316 k( 111) = ( -0.2748667 0.2748667 0.2748667), wk = 0.0026316 k( 112) = ( -0.2679950 0.2679950 0.2679950), wk = 0.0026316 k( 113) = ( -0.2611233 0.2611233 0.2611233), wk = 0.0026316 k( 114) = ( -0.2542517 0.2542517 0.2542517), wk = 0.0026316 k( 115) = ( -0.2473800 0.2473800 0.2473800), wk = 0.0026316 k( 116) = ( -0.2405083 0.2405083 0.2405083), wk = 0.0026316 k( 117) = ( -0.2336367 0.2336367 0.2336367), wk = 0.0026316 k( 118) = ( -0.2267650 0.2267650 0.2267650), wk = 0.0026316 k( 119) = ( -0.2198933 0.2198933 0.2198933), wk = 0.0026316 k( 120) = ( -0.2130217 0.2130217 0.2130217), wk = 0.0026316 k( 121) = ( -0.2061500 0.2061500 0.2061500), wk = 0.0026316 k( 122) = ( -0.1992783 0.1992783 0.1992783), wk = 0.0026316 k( 123) = ( -0.1924067 0.1924067 0.1924067), wk = 0.0026316 k( 124) = ( -0.1855350 0.1855350 0.1855350), wk = 0.0026316 k( 125) = ( -0.1786633 0.1786633 0.1786633), wk = 0.0026316 k( 126) = ( -0.1717917 0.1717917 0.1717917), wk = 0.0026316 k( 127) = ( -0.1649200 0.1649200 0.1649200), wk = 0.0026316 k( 128) = ( -0.1580483 0.1580483 0.1580483), wk = 0.0026316 k( 129) = ( -0.1511767 0.1511767 0.1511767), wk = 0.0026316 k( 130) = ( -0.1443050 0.1443050 0.1443050), wk = 0.0026316 k( 131) = ( -0.1374333 0.1374333 0.1374333), wk = 0.0026316 k( 132) = ( -0.1305617 0.1305617 0.1305617), wk = 0.0026316 k( 133) = ( -0.1236900 0.1236900 0.1236900), wk = 0.0026316 k( 134) = ( -0.1168183 0.1168183 0.1168183), wk = 0.0026316 k( 135) = ( -0.1099467 0.1099467 0.1099467), wk = 0.0026316 k( 136) = ( -0.1030750 0.1030750 0.1030750), wk = 0.0026316 k( 137) = ( -0.0962033 0.0962033 0.0962033), wk = 0.0026316 k( 138) = ( -0.0893317 0.0893317 0.0893317), wk = 0.0026316 k( 139) = ( -0.0824600 0.0824600 0.0824600), wk = 0.0026316 k( 140) = ( -0.0755883 0.0755883 0.0755883), wk = 0.0026316 k( 141) = ( -0.0687167 0.0687167 0.0687167), wk = 0.0026316 k( 142) = ( -0.0618450 0.0618450 0.0618450), wk = 0.0026316 k( 143) = ( -0.0549733 0.0549733 0.0549733), wk = 0.0026316 k( 144) = ( -0.0481017 0.0481017 0.0481017), wk = 0.0026316 k( 145) = ( -0.0412300 0.0412300 0.0412300), wk = 0.0026316 k( 146) = ( -0.0343583 0.0343583 0.0343583), wk = 0.0026316 k( 147) = ( -0.0274867 0.0274867 0.0274867), wk = 0.0026316 k( 148) = ( -0.0206150 0.0206150 0.0206150), wk = 0.0026316 k( 149) = ( -0.0137433 0.0137433 0.0137433), wk = 0.0026316 k( 150) = ( -0.0068717 0.0068717 0.0068717), wk = 0.0026316 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026316 k( 152) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026316 k( 153) = ( 0.0104167 0.0104167 -0.0104167), wk = 0.0026316 k( 154) = ( 0.0208333 0.0208333 -0.0208333), wk = 0.0026316 k( 155) = ( 0.0312500 0.0312500 -0.0312500), wk = 0.0026316 k( 156) = ( 0.0416667 0.0416667 -0.0416667), wk = 0.0026316 k( 157) = ( 0.0520833 0.0520833 -0.0520833), wk = 0.0026316 k( 158) = ( 0.0625000 0.0625000 -0.0625000), wk = 0.0026316 k( 159) = ( 0.0729167 0.0729167 -0.0729167), wk = 0.0026316 k( 160) = ( 0.0833333 0.0833333 -0.0833333), wk = 0.0026316 k( 161) = ( 0.0937500 0.0937500 -0.0937500), wk = 0.0026316 k( 162) = ( 0.1041667 0.1041667 -0.1041667), wk = 0.0026316 k( 163) = ( 0.1145833 0.1145833 -0.1145833), wk = 0.0026316 k( 164) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0026316 k( 165) = ( 0.1354167 0.1354167 -0.1354167), wk = 0.0026316 k( 166) = ( 0.1458333 0.1458333 -0.1458333), wk = 0.0026316 k( 167) = ( 0.1562500 0.1562500 -0.1562500), wk = 0.0026316 k( 168) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0026316 k( 169) = ( 0.1770833 0.1770833 -0.1770833), wk = 0.0026316 k( 170) = ( 0.1875000 0.1875000 -0.1875000), wk = 0.0026316 k( 171) = ( 0.1979167 0.1979167 -0.1979167), wk = 0.0026316 k( 172) = ( 0.2083333 0.2083333 -0.2083333), wk = 0.0026316 k( 173) = ( 0.2187500 0.2187500 -0.2187500), wk = 0.0026316 k( 174) = ( 0.2291667 0.2291667 -0.2291667), wk = 0.0026316 k( 175) = ( 0.2395833 0.2395833 -0.2395833), wk = 0.0026316 k( 176) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0026316 k( 177) = ( 0.2604167 0.2604167 -0.2604167), wk = 0.0026316 k( 178) = ( 0.2708333 0.2708333 -0.2708333), wk = 0.0026316 k( 179) = ( 0.2812500 0.2812500 -0.2812500), wk = 0.0026316 k( 180) = ( 0.2916667 0.2916667 -0.2916667), wk = 0.0026316 k( 181) = ( 0.3020833 0.3020833 -0.3020833), wk = 0.0026316 k( 182) = ( 0.3125000 0.3125000 -0.3125000), wk = 0.0026316 k( 183) = ( 0.3229167 0.3229167 -0.3229167), wk = 0.0026316 k( 184) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0026316 k( 185) = ( 0.3437500 0.3437500 -0.3437500), wk = 0.0026316 k( 186) = ( 0.3541667 0.3541667 -0.3541667), wk = 0.0026316 k( 187) = ( 0.3645833 0.3645833 -0.3645833), wk = 0.0026316 k( 188) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0026316 k( 189) = ( 0.3854167 0.3854167 -0.3854167), wk = 0.0026316 k( 190) = ( 0.3958333 0.3958333 -0.3958333), wk = 0.0026316 k( 191) = ( 0.4062500 0.4062500 -0.4062500), wk = 0.0026316 k( 192) = ( 0.4166667 0.4166667 -0.4166667), wk = 0.0026316 k( 193) = ( 0.4270833 0.4270833 -0.4270833), wk = 0.0026316 k( 194) = ( 0.4375000 0.4375000 -0.4375000), wk = 0.0026316 k( 195) = ( 0.4479167 0.4479167 -0.4479167), wk = 0.0026316 k( 196) = ( 0.4583333 0.4583333 -0.4583333), wk = 0.0026316 k( 197) = ( 0.4687500 0.4687500 -0.4687500), wk = 0.0026316 k( 198) = ( 0.4791667 0.4791667 -0.4791667), wk = 0.0026316 k( 199) = ( 0.4895833 0.4895833 -0.4895833), wk = 0.0026316 k( 200) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0026316 k( 201) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0026316 k( 202) = ( 0.4932060 0.5067940 -0.4932060), wk = 0.0026316 k( 203) = ( 0.4864121 0.5135879 -0.4864121), wk = 0.0026316 k( 204) = ( 0.4796181 0.5203819 -0.4796181), wk = 0.0026316 k( 205) = ( 0.4728241 0.5271759 -0.4728241), wk = 0.0026316 k( 206) = ( 0.4660302 0.5339698 -0.4660302), wk = 0.0026316 k( 207) = ( 0.4592362 0.5407638 -0.4592362), wk = 0.0026316 k( 208) = ( 0.4524422 0.5475578 -0.4524422), wk = 0.0026316 k( 209) = ( 0.4456483 0.5543518 -0.4456483), wk = 0.0026316 k( 210) = ( 0.4388543 0.5611457 -0.4388543), wk = 0.0026316 k( 211) = ( 0.4320603 0.5679397 -0.4320603), wk = 0.0026316 k( 212) = ( 0.4252664 0.5747337 -0.4252664), wk = 0.0026316 k( 213) = ( 0.4184724 0.5815276 -0.4184724), wk = 0.0026316 k( 214) = ( 0.4116784 0.5883216 -0.4116784), wk = 0.0026316 k( 215) = ( 0.4048845 0.5951156 -0.4048844), wk = 0.0026316 k( 216) = ( 0.3980905 0.6019095 -0.3980905), wk = 0.0026316 k( 217) = ( 0.3912965 0.6087035 -0.3912965), wk = 0.0026316 k( 218) = ( 0.3845025 0.6154975 -0.3845025), wk = 0.0026316 k( 219) = ( 0.3777086 0.6222914 -0.3777086), wk = 0.0026316 k( 220) = ( 0.3709146 0.6290854 -0.3709146), wk = 0.0026316 k( 221) = ( 0.3641206 0.6358794 -0.3641206), wk = 0.0026316 k( 222) = ( 0.3573267 0.6426733 -0.3573267), wk = 0.0026316 k( 223) = ( 0.3573267 0.6426733 -0.3573267), wk = 0.0026316 k( 224) = ( 0.3450051 0.6377536 -0.3450051), wk = 0.0026316 k( 225) = ( 0.3326834 0.6328338 -0.3326835), wk = 0.0026316 k( 226) = ( 0.3203618 0.6279140 -0.3203618), wk = 0.0026316 k( 227) = ( 0.3080402 0.6229943 -0.3080402), wk = 0.0026316 k( 228) = ( 0.2957186 0.6180745 -0.2957186), wk = 0.0026316 k( 229) = ( 0.2833970 0.6131547 -0.2833970), wk = 0.0026316 k( 230) = ( 0.2710754 0.6082349 -0.2710754), wk = 0.0026316 k( 231) = ( 0.2587538 0.6033152 -0.2587538), wk = 0.0026316 k( 232) = ( 0.2464322 0.5983954 -0.2464322), wk = 0.0026316 k( 233) = ( 0.2341106 0.5934756 -0.2341106), wk = 0.0026316 k( 234) = ( 0.2217890 0.5885559 -0.2217890), wk = 0.0026316 k( 235) = ( 0.2094674 0.5836361 -0.2094674), wk = 0.0026316 k( 236) = ( 0.1971458 0.5787163 -0.1971458), wk = 0.0026316 k( 237) = ( 0.1848241 0.5737966 -0.1848241), wk = 0.0026316 k( 238) = ( 0.1725025 0.5688768 -0.1725025), wk = 0.0026316 k( 239) = ( 0.1601809 0.5639570 -0.1601809), wk = 0.0026316 k( 240) = ( 0.1478593 0.5590372 -0.1478593), wk = 0.0026316 k( 241) = ( 0.1355377 0.5541175 -0.1355377), wk = 0.0026316 k( 242) = ( 0.1232161 0.5491977 -0.1232161), wk = 0.0026316 k( 243) = ( 0.1108945 0.5442779 -0.1108945), wk = 0.0026316 k( 244) = ( 0.0985729 0.5393582 -0.0985729), wk = 0.0026316 k( 245) = ( 0.0862513 0.5344384 -0.0862513), wk = 0.0026316 k( 246) = ( 0.0739297 0.5295186 -0.0739297), wk = 0.0026316 k( 247) = ( 0.0616080 0.5245989 -0.0616081), wk = 0.0026316 k( 248) = ( 0.0492864 0.5196791 -0.0492864), wk = 0.0026316 k( 249) = ( 0.0369648 0.5147593 -0.0369648), wk = 0.0026316 k( 250) = ( 0.0246432 0.5098395 -0.0246432), wk = 0.0026316 k( 251) = ( 0.0123216 0.5049198 -0.0123216), wk = 0.0026316 k( 252) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026316 k( 253) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026316 k( 254) = ( 0.0067568 0.4932432 0.0067568), wk = 0.0026316 k( 255) = ( 0.0135135 0.4864865 0.0135135), wk = 0.0026316 k( 256) = ( 0.0202703 0.4797297 0.0202703), wk = 0.0026316 k( 257) = ( 0.0270270 0.4729730 0.0270270), wk = 0.0026316 k( 258) = ( 0.0337838 0.4662162 0.0337838), wk = 0.0026316 k( 259) = ( 0.0405405 0.4594595 0.0405405), wk = 0.0026316 k( 260) = ( 0.0472973 0.4527027 0.0472973), wk = 0.0026316 k( 261) = ( 0.0540540 0.4459460 0.0540540), wk = 0.0026316 k( 262) = ( 0.0608108 0.4391892 0.0608108), wk = 0.0026316 k( 263) = ( 0.0675676 0.4324324 0.0675676), wk = 0.0026316 k( 264) = ( 0.0743243 0.4256757 0.0743243), wk = 0.0026316 k( 265) = ( 0.0810811 0.4189189 0.0810811), wk = 0.0026316 k( 266) = ( 0.0878378 0.4121622 0.0878378), wk = 0.0026316 k( 267) = ( 0.0945946 0.4054054 0.0945946), wk = 0.0026316 k( 268) = ( 0.1013514 0.3986486 0.1013514), wk = 0.0026316 k( 269) = ( 0.1081081 0.3918919 0.1081081), wk = 0.0026316 k( 270) = ( 0.1148649 0.3851351 0.1148649), wk = 0.0026316 k( 271) = ( 0.1216216 0.3783784 0.1216216), wk = 0.0026316 k( 272) = ( 0.1283784 0.3716216 0.1283784), wk = 0.0026316 k( 273) = ( 0.1351351 0.3648649 0.1351351), wk = 0.0026316 k( 274) = ( 0.1418919 0.3581081 0.1418919), wk = 0.0026316 k( 275) = ( 0.1486486 0.3513514 0.1486486), wk = 0.0026316 k( 276) = ( 0.1554054 0.3445946 0.1554054), wk = 0.0026316 k( 277) = ( 0.1621622 0.3378378 0.1621622), wk = 0.0026316 k( 278) = ( 0.1689189 0.3310811 0.1689189), wk = 0.0026316 k( 279) = ( 0.1756757 0.3243243 0.1756757), wk = 0.0026316 k( 280) = ( 0.1824324 0.3175676 0.1824324), wk = 0.0026316 k( 281) = ( 0.1891892 0.3108108 0.1891892), wk = 0.0026316 k( 282) = ( 0.1959460 0.3040541 0.1959459), wk = 0.0026316 k( 283) = ( 0.2027027 0.2972973 0.2027027), wk = 0.0026316 k( 284) = ( 0.2094595 0.2905405 0.2094595), wk = 0.0026316 k( 285) = ( 0.2162162 0.2837838 0.2162162), wk = 0.0026316 k( 286) = ( 0.2229730 0.2770270 0.2229730), wk = 0.0026316 k( 287) = ( 0.2297297 0.2702703 0.2297297), wk = 0.0026316 k( 288) = ( 0.2364865 0.2635135 0.2364865), wk = 0.0026316 k( 289) = ( 0.2432432 0.2567568 0.2432432), wk = 0.0026316 k( 290) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026316 k( 291) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026316 k( 292) = ( 0.2575758 0.2575758 0.2359196), wk = 0.0026316 k( 293) = ( 0.2651515 0.2651515 0.2218392), wk = 0.0026316 k( 294) = ( 0.2727273 0.2727273 0.2077588), wk = 0.0026316 k( 295) = ( 0.2803030 0.2803030 0.1936784), wk = 0.0026316 k( 296) = ( 0.2878788 0.2878788 0.1795980), wk = 0.0026316 k( 297) = ( 0.2954545 0.2954545 0.1655176), wk = 0.0026316 k( 298) = ( 0.3030303 0.3030303 0.1514372), wk = 0.0026316 k( 299) = ( 0.3106061 0.3106061 0.1373568), wk = 0.0026316 k( 300) = ( 0.3181818 0.3181818 0.1232764), wk = 0.0026316 k( 301) = ( 0.3257576 0.3257576 0.1091960), wk = 0.0026316 k( 302) = ( 0.3333333 0.3333333 0.0951156), wk = 0.0026316 k( 303) = ( 0.3409091 0.3409091 0.0810352), wk = 0.0026316 k( 304) = ( 0.3484849 0.3484848 0.0669548), wk = 0.0026316 k( 305) = ( 0.3560606 0.3560606 0.0528743), wk = 0.0026316 k( 306) = ( 0.3636364 0.3636364 0.0387939), wk = 0.0026316 k( 307) = ( 0.3712121 0.3712121 0.0247135), wk = 0.0026316 k( 308) = ( 0.3787879 0.3787879 0.0106331), wk = 0.0026316 k( 309) = ( 0.3863636 0.3863636 -0.0034473), wk = 0.0026316 k( 310) = ( 0.3939394 0.3939394 -0.0175277), wk = 0.0026316 k( 311) = ( 0.4015151 0.4015152 -0.0316081), wk = 0.0026316 k( 312) = ( 0.4090909 0.4090909 -0.0456885), wk = 0.0026316 k( 313) = ( 0.4166667 0.4166667 -0.0597689), wk = 0.0026316 k( 314) = ( 0.4242424 0.4242424 -0.0738493), wk = 0.0026316 k( 315) = ( 0.4318182 0.4318182 -0.0879297), wk = 0.0026316 k( 316) = ( 0.4393939 0.4393939 -0.1020101), wk = 0.0026316 k( 317) = ( 0.4469697 0.4469697 -0.1160905), wk = 0.0026316 k( 318) = ( 0.4545455 0.4545455 -0.1301709), wk = 0.0026316 k( 319) = ( 0.4621212 0.4621212 -0.1442513), wk = 0.0026316 k( 320) = ( 0.4696970 0.4696970 -0.1583317), wk = 0.0026316 k( 321) = ( 0.4772727 0.4772727 -0.1724121), wk = 0.0026316 k( 322) = ( 0.4848485 0.4848485 -0.1864925), wk = 0.0026316 k( 323) = ( 0.4924242 0.4924242 -0.2005729), wk = 0.0026316 k( 324) = ( 0.5000000 0.5000000 -0.2146533), wk = 0.0026316 k( 325) = ( 0.5000000 0.5000000 -0.2146533), wk = 0.0026316 k( 326) = ( 0.5000000 0.5000000 -0.2241649), wk = 0.0026316 k( 327) = ( 0.5000000 0.5000000 -0.2336765), wk = 0.0026316 k( 328) = ( 0.5000000 0.5000000 -0.2431880), wk = 0.0026316 k( 329) = ( 0.5000000 0.5000000 -0.2526996), wk = 0.0026316 k( 330) = ( 0.5000000 0.5000000 -0.2622111), wk = 0.0026316 k( 331) = ( 0.5000000 0.5000000 -0.2717227), wk = 0.0026316 k( 332) = ( 0.5000000 0.5000000 -0.2812342), wk = 0.0026316 k( 333) = ( 0.5000000 0.5000000 -0.2907458), wk = 0.0026316 k( 334) = ( 0.5000000 0.5000000 -0.3002573), wk = 0.0026316 k( 335) = ( 0.5000000 0.5000000 -0.3097689), wk = 0.0026316 k( 336) = ( 0.5000000 0.5000000 -0.3192805), wk = 0.0026316 k( 337) = ( 0.5000000 0.5000000 -0.3287920), wk = 0.0026316 k( 338) = ( 0.5000000 0.5000000 -0.3383036), wk = 0.0026316 k( 339) = ( 0.5000000 0.5000000 -0.3478151), wk = 0.0026316 k( 340) = ( 0.5000000 0.5000000 -0.3573267), wk = 0.0026316 k( 341) = ( 0.5000000 0.5000000 -0.3668382), wk = 0.0026316 k( 342) = ( 0.5000000 0.5000000 -0.3763498), wk = 0.0026316 k( 343) = ( 0.5000000 0.5000000 -0.3858613), wk = 0.0026316 k( 344) = ( 0.5000000 0.5000000 -0.3953729), wk = 0.0026316 k( 345) = ( 0.5000000 0.5000000 -0.4048845), wk = 0.0026316 k( 346) = ( 0.5000000 0.5000000 -0.4143960), wk = 0.0026316 k( 347) = ( 0.5000000 0.5000000 -0.4239076), wk = 0.0026316 k( 348) = ( 0.5000000 0.5000000 -0.4334191), wk = 0.0026316 k( 349) = ( 0.5000000 0.5000000 -0.4429307), wk = 0.0026316 k( 350) = ( 0.5000000 0.5000000 -0.4524422), wk = 0.0026316 k( 351) = ( 0.5000000 0.5000000 -0.4619538), wk = 0.0026316 k( 352) = ( 0.5000000 0.5000000 -0.4714653), wk = 0.0026316 k( 353) = ( 0.5000000 0.5000000 -0.4809769), wk = 0.0026316 k( 354) = ( 0.5000000 0.5000000 -0.4904884), wk = 0.0026316 k( 355) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0026316 k( 356) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026316 k( 357) = ( 0.0104167 0.0104167 0.4895833), wk = 0.0026316 k( 358) = ( 0.0208333 0.0208333 0.4791667), wk = 0.0026316 k( 359) = ( 0.0312500 0.0312500 0.4687500), wk = 0.0026316 k( 360) = ( 0.0416667 0.0416667 0.4583333), wk = 0.0026316 k( 361) = ( 0.0520833 0.0520833 0.4479167), wk = 0.0026316 k( 362) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0026316 k( 363) = ( 0.0729167 0.0729167 0.4270833), wk = 0.0026316 k( 364) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0026316 k( 365) = ( 0.0937500 0.0937500 0.4062500), wk = 0.0026316 k( 366) = ( 0.1041667 0.1041667 0.3958333), wk = 0.0026316 k( 367) = ( 0.1145833 0.1145833 0.3854167), wk = 0.0026316 k( 368) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0026316 k( 369) = ( 0.1354167 0.1354167 0.3645833), wk = 0.0026316 k( 370) = ( 0.1458333 0.1458333 0.3541667), wk = 0.0026316 k( 371) = ( 0.1562500 0.1562500 0.3437500), wk = 0.0026316 k( 372) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0026316 k( 373) = ( 0.1770833 0.1770833 0.3229167), wk = 0.0026316 k( 374) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0026316 k( 375) = ( 0.1979167 0.1979167 0.3020833), wk = 0.0026316 k( 376) = ( 0.2083333 0.2083333 0.2916667), wk = 0.0026316 k( 377) = ( 0.2187500 0.2187500 0.2812500), wk = 0.0026316 k( 378) = ( 0.2291667 0.2291667 0.2708333), wk = 0.0026316 k( 379) = ( 0.2395833 0.2395833 0.2604167), wk = 0.0026316 k( 380) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026316 Dense grid: 42041 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 18547 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 102, 40) NL pseudopotentials 0.08 Mb ( 51, 104) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 876) G-vector shells 0.00 Mb ( 422) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 102, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.13 Mb ( 104, 2, 40) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./BPO4.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 43.3 secs Computing kpt #: 2 total cpu time spent up to now is 44.4 secs Computing kpt #: 3 total cpu time spent up to now is 45.5 secs Computing kpt #: 4 total cpu time spent up to now is 46.6 secs Computing kpt #: 5 total cpu time spent up to now is 47.7 secs Computing kpt #: 6 total cpu time spent up to now is 48.9 secs Computing kpt #: 7 total cpu time spent up to now is 50.0 secs Computing kpt #: 8 total cpu time spent up to now is 51.1 secs Computing kpt #: 9 total cpu time spent up to now is 52.2 secs Computing kpt #: 10 total cpu time spent up to now is 53.5 secs Computing kpt #: 11 total cpu time spent up to now is 54.6 secs Computing kpt #: 12 total cpu time spent up to now is 55.8 secs Computing kpt #: 13 total cpu time spent up to now is 56.9 secs Computing kpt #: 14 total cpu time spent up to now is 58.1 secs Computing kpt #: 15 total cpu time spent up to now is 59.3 secs Computing kpt #: 16 total cpu time spent up to now is 60.4 secs Computing kpt #: 17 total cpu time spent up to now is 61.6 secs Computing kpt #: 18 total cpu time spent up to now is 62.7 secs Computing kpt #: 19 total cpu time spent up to now is 63.8 secs Computing kpt #: 20 total cpu time spent up to now is 65.0 secs Computing kpt #: 21 total cpu time spent up to now is 66.2 secs Computing kpt #: 22 total cpu time spent up to now is 67.5 secs Computing kpt #: 23 total cpu time spent up to now is 68.7 secs Computing kpt #: 24 total cpu time spent up to now is 69.8 secs Computing kpt #: 25 total cpu time spent up to now is 71.1 secs Computing kpt #: 26 total cpu time spent up to now is 72.2 secs Computing kpt #: 27 total cpu time spent up to now is 73.4 secs Computing kpt #: 28 total cpu time spent up to now is 74.5 secs Computing kpt #: 29 total cpu time spent up to now is 75.7 secs Computing kpt #: 30 total cpu time spent up to now is 76.9 secs Computing kpt #: 31 total cpu time spent up to now is 78.1 secs Computing kpt #: 32 total cpu time spent up to now is 79.3 secs Computing kpt #: 33 total cpu time spent up to now is 80.5 secs Computing kpt #: 34 total cpu time spent up to now is 81.8 secs Computing kpt #: 35 total cpu time spent up to now is 83.0 secs Computing kpt #: 36 total cpu time spent up to now is 84.2 secs Computing kpt #: 37 total cpu time spent up to now is 85.4 secs Computing kpt #: 38 total cpu time spent up to now is 86.6 secs Computing kpt #: 39 total cpu time spent up to now is 87.8 secs Computing kpt #: 40 total cpu time spent up to now is 89.0 secs Computing kpt #: 41 total cpu time spent up to now is 90.2 secs Computing kpt #: 42 total cpu time spent up to now is 91.6 secs Computing kpt #: 43 total cpu time spent up to now is 92.8 secs Computing kpt #: 44 total cpu time spent up to now is 94.0 secs Computing kpt #: 45 total cpu time spent up to now is 95.2 secs Computing kpt #: 46 total cpu time spent up to now is 96.4 secs Computing kpt #: 47 total cpu time spent up to now is 97.6 secs Computing kpt #: 48 total cpu time spent up to now is 98.8 secs Computing kpt #: 49 total cpu time spent up to now is 100.0 secs Computing kpt #: 50 total cpu time spent up to now is 101.2 secs Computing kpt #: 51 total cpu time spent up to now is 102.4 secs Computing kpt #: 52 total cpu time spent up to now is 103.6 secs Computing kpt #: 53 total cpu time spent up to now is 104.8 secs Computing kpt #: 54 total cpu time spent up to now is 105.9 secs Computing kpt #: 55 total cpu time spent up to now is 107.1 secs Computing kpt #: 56 total cpu time spent up to now is 108.3 secs Computing kpt #: 57 total cpu time spent up to now is 109.5 secs Computing kpt #: 58 total cpu time spent up to now is 110.7 secs Computing kpt #: 59 total cpu time spent up to now is 111.9 secs Computing kpt #: 60 total cpu time spent up to now is 113.1 secs Computing kpt #: 61 total cpu time spent up to now is 114.4 secs Computing kpt #: 62 total cpu time spent up to now is 115.6 secs Computing kpt #: 63 total cpu time spent up to now is 116.8 secs Computing kpt #: 64 total cpu time spent up to now is 118.1 secs Computing kpt #: 65 total cpu time spent up to now is 119.4 secs Computing kpt #: 66 total cpu time spent up to now is 120.6 secs Computing kpt #: 67 total cpu time spent up to now is 121.8 secs Computing kpt #: 68 total cpu time spent up to now is 123.0 secs Computing kpt #: 69 total cpu time spent up to now is 124.2 secs Computing kpt #: 70 total cpu time spent up to now is 125.4 secs Computing kpt #: 71 total cpu time spent up to now is 126.5 secs Computing kpt #: 72 total cpu time spent up to now is 127.7 secs Computing kpt #: 73 total cpu time spent up to now is 128.8 secs Computing kpt #: 74 total cpu time spent up to now is 129.9 secs Computing kpt #: 75 total cpu time spent up to now is 131.0 secs Computing kpt #: 76 total cpu time spent up to now is 132.2 secs Computing kpt #: 77 total cpu time spent up to now is 133.3 secs Computing kpt #: 78 total cpu time spent up to now is 134.4 secs Computing kpt #: 79 total cpu time spent up to now is 135.5 secs Computing kpt #: 80 total cpu time spent up to now is 136.7 secs Computing kpt #: 81 total cpu time spent up to now is 137.8 secs Computing kpt #: 82 total cpu time spent up to now is 138.9 secs Computing kpt #: 83 total cpu time spent up to now is 140.0 secs Computing kpt #: 84 total cpu time spent up to now is 141.1 secs Computing kpt #: 85 total cpu time spent up to now is 142.2 secs Computing kpt #: 86 total cpu time spent up to now is 143.3 secs Computing kpt #: 87 total cpu time spent up to now is 144.4 secs Computing kpt #: 88 total cpu time spent up to now is 145.5 secs Computing kpt #: 89 total cpu time spent up to now is 146.6 secs Computing kpt #: 90 total cpu time spent up to now is 147.7 secs Computing kpt #: 91 total cpu time spent up to now is 148.8 secs Computing kpt #: 92 total cpu time spent up to now is 149.9 secs Computing kpt #: 93 total cpu time spent up to now is 151.0 secs Computing kpt #: 94 total cpu time spent up to now is 152.1 secs Computing kpt #: 95 total cpu time spent up to now is 153.2 secs Computing kpt #: 96 total cpu time spent up to now is 154.3 secs Computing kpt #: 97 total cpu time spent up to now is 155.4 secs Computing kpt #: 98 total cpu time spent up to now is 156.5 secs Computing kpt #: 99 total cpu time spent up to now is 157.6 secs Computing kpt #: 100 total cpu time spent up to now is 158.7 secs Computing kpt #: 101 total cpu time spent up to now is 159.7 secs Computing kpt #: 102 total cpu time spent up to now is 160.9 secs Computing kpt #: 103 total cpu time spent up to now is 162.0 secs Computing kpt #: 104 total cpu time spent up to now is 163.1 secs Computing kpt #: 105 total cpu time spent up to now is 164.2 secs Computing kpt #: 106 total cpu time spent up to now is 165.3 secs Computing kpt #: 107 total cpu time spent up to now is 166.4 secs Computing kpt #: 108 total cpu time spent up to now is 167.6 secs Computing kpt #: 109 total cpu time spent up to now is 168.7 secs Computing kpt #: 110 total cpu time spent up to now is 169.8 secs Computing kpt #: 111 total cpu time spent up to now is 170.9 secs Computing kpt #: 112 total cpu time spent up to 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189.0 secs Computing kpt #: 128 total cpu time spent up to now is 190.2 secs Computing kpt #: 129 total cpu time spent up to now is 191.5 secs Computing kpt #: 130 total cpu time spent up to now is 192.7 secs Computing kpt #: 131 total cpu time spent up to now is 193.9 secs Computing kpt #: 132 total cpu time spent up to now is 195.0 secs Computing kpt #: 133 total cpu time spent up to now is 196.1 secs Computing kpt #: 134 total cpu time spent up to now is 197.4 secs Computing kpt #: 135 total cpu time spent up to now is 198.6 secs Computing kpt #: 136 total cpu time spent up to now is 199.7 secs Computing kpt #: 137 total cpu time spent up to now is 200.8 secs Computing kpt #: 138 total cpu time spent up to now is 202.0 secs Computing kpt #: 139 total cpu time spent up to now is 203.2 secs Computing kpt #: 140 total cpu time spent up to now is 204.4 secs Computing kpt #: 141 total cpu time spent up to now is 205.6 secs Computing kpt #: 142 total cpu time spent up to now is 206.7 secs Computing kpt #: 143 total cpu time spent up to now is 207.8 secs Computing kpt #: 144 total cpu time spent up to now is 211.4 secs Computing kpt #: 145 total cpu time spent up to now is 212.6 secs Computing kpt #: 146 total cpu time spent up to now is 213.7 secs Computing kpt #: 147 total cpu time spent up to now is 214.8 secs Computing kpt #: 148 total cpu time spent up to now is 215.9 secs Computing kpt #: 149 total cpu time spent up to now is 217.0 secs Computing kpt #: 150 total cpu time spent up to now is 218.2 secs Computing kpt #: 151 total cpu time spent up to now is 219.8 secs Computing kpt #: 152 total cpu time spent up to now is 221.4 secs Computing kpt #: 153 total cpu time spent up to now is 223.1 secs Computing kpt #: 154 total cpu time spent up to now is 224.5 secs Computing kpt #: 155 total cpu time spent up to now is 225.8 secs Computing kpt #: 156 total cpu time spent up to now is 226.9 secs Computing kpt #: 157 total cpu time spent up to now is 228.0 secs Computing kpt #: 158 total cpu time spent up to now is 229.0 secs Computing kpt #: 159 total cpu time spent up to now is 230.1 secs Computing kpt #: 160 total cpu time spent up to now is 231.2 secs Computing kpt #: 161 total cpu time spent up to now is 232.2 secs Computing kpt #: 162 total cpu time spent up to now is 233.4 secs Computing kpt #: 163 total cpu time spent up to now is 234.4 secs Computing kpt #: 164 total cpu time spent up to now is 235.5 secs Computing kpt #: 165 total cpu time spent up to now is 236.5 secs Computing kpt #: 166 total cpu time spent up to now is 237.6 secs Computing kpt #: 167 total cpu time spent up to now is 238.7 secs Computing kpt #: 168 total cpu time spent up to now is 239.7 secs Computing kpt #: 169 total cpu time spent up to now is 240.7 secs Computing kpt #: 170 total cpu time spent up to now is 241.6 secs Computing kpt #: 171 total cpu time spent up to now is 242.7 secs Computing kpt #: 172 total cpu time spent up to now is 243.6 secs Computing kpt #: 173 total cpu time spent up to now is 244.6 secs Computing kpt #: 174 total cpu time spent up to now is 245.6 secs Computing kpt #: 175 total cpu time spent up to now is 246.6 secs Computing kpt #: 176 total cpu time spent up to now is 247.6 secs Computing kpt #: 177 total cpu time spent up to now is 248.6 secs Computing kpt #: 178 total cpu time spent up to now is 249.6 secs Computing kpt #: 179 total cpu time spent up to now is 250.6 secs Computing kpt #: 180 total cpu time spent up to now is 251.6 secs Computing kpt #: 181 total cpu time spent up to now is 252.6 secs Computing kpt #: 182 total cpu time spent up to now is 253.5 secs Computing kpt #: 183 total cpu time spent up to now is 254.4 secs Computing kpt #: 184 total cpu time spent up to now is 255.4 secs Computing kpt #: 185 total cpu time spent up to now is 256.4 secs Computing kpt #: 186 total cpu time spent up to now is 257.4 secs Computing kpt #: 187 total cpu time spent up to now is 258.4 secs Computing kpt #: 188 total cpu time spent up to now is 259.4 secs Computing kpt #: 189 total cpu time spent up to now is 260.3 secs Computing kpt #: 190 total cpu time spent up to now is 261.3 secs Computing kpt #: 191 total cpu time spent up to now is 262.3 secs Computing kpt #: 192 total cpu time spent up to now is 263.2 secs Computing kpt #: 193 total cpu time spent up to now is 264.2 secs Computing kpt #: 194 total cpu time spent up to now is 265.2 secs Computing kpt #: 195 total cpu time spent up to now is 266.1 secs Computing kpt #: 196 total cpu time spent up to now is 267.0 secs Computing kpt #: 197 total cpu time spent up to now is 267.9 secs Computing kpt #: 198 total cpu time spent up to now is 268.9 secs Computing kpt #: 199 total cpu time spent up to now is 269.9 secs Computing kpt #: 200 total cpu time spent up to now is 270.8 secs Computing kpt #: 201 total cpu time spent up to now is 272.0 secs Computing kpt #: 202 total cpu time spent up to now is 273.2 secs Computing kpt #: 203 total cpu time spent up to now is 274.2 secs Computing kpt #: 204 total cpu time spent up to now is 275.2 secs Computing kpt #: 205 total cpu time spent up to now is 276.1 secs Computing kpt #: 206 total cpu time spent up to now is 277.1 secs Computing kpt #: 207 total cpu time spent up to now is 278.0 secs Computing kpt #: 208 total cpu time spent up to now is 278.8 secs Computing kpt #: 209 total cpu time spent up to now is 279.8 secs Computing kpt #: 210 total cpu time spent up to now is 280.9 secs Computing kpt #: 211 total cpu time spent up to now is 281.9 secs Computing kpt #: 212 total cpu time spent up to now is 283.0 secs Computing kpt #: 213 total cpu time spent up to now is 284.0 secs Computing kpt #: 214 total cpu time spent up to now is 285.1 secs Computing kpt #: 215 total cpu time spent up to now is 286.1 secs Computing kpt #: 216 total cpu time spent up to now is 287.2 secs Computing kpt #: 217 total cpu time spent up to now is 288.3 secs Computing kpt #: 218 total cpu time spent up to now is 289.3 secs Computing kpt #: 219 total cpu time spent up to now is 290.4 secs Computing kpt #: 220 total cpu time spent up to now is 291.4 secs Computing kpt #: 221 total cpu time spent up to now is 292.5 secs Computing kpt #: 222 total cpu time spent up to now is 293.6 secs Computing kpt #: 223 total cpu time spent up to now is 294.7 secs Computing kpt #: 224 total cpu time spent up to now is 295.8 secs Computing kpt #: 225 total cpu time spent up to now is 296.8 secs Computing kpt #: 226 total cpu time spent up to now is 297.9 secs Computing kpt #: 227 total cpu time spent up to now is 299.0 secs Computing kpt #: 228 total cpu time spent up to now is 300.1 secs Computing kpt #: 229 total cpu time spent up to now is 301.2 secs Computing kpt #: 230 total cpu time spent up to now is 302.3 secs Computing kpt #: 231 total cpu time spent up to now is 303.4 secs Computing kpt #: 232 total cpu time spent up to now is 304.5 secs Computing kpt #: 233 total cpu time spent up to now is 305.6 secs Computing kpt #: 234 total cpu time spent up to now is 306.8 secs Computing kpt #: 235 total cpu time spent up to now is 307.9 secs Computing kpt #: 236 total cpu time spent up to now is 309.0 secs Computing kpt #: 237 total cpu time spent up to now is 310.1 secs Computing kpt #: 238 total cpu time spent up to now is 311.2 secs Computing kpt #: 239 total cpu time spent up to now is 312.4 secs Computing kpt #: 240 total cpu time spent up to now is 313.5 secs Computing kpt #: 241 total cpu time spent up to now is 314.6 secs Computing kpt #: 242 total cpu time spent up to now is 315.7 secs Computing kpt #: 243 total cpu time spent up to now is 317.0 secs Computing kpt #: 244 total cpu time spent up to now is 318.2 secs Computing kpt #: 245 total cpu time spent up to now is 319.3 secs Computing kpt #: 246 total cpu time spent up to now is 320.4 secs Computing kpt #: 247 total cpu time spent up to now is 321.5 secs Computing kpt #: 248 total cpu time spent up to now is 322.7 secs Computing kpt #: 249 total cpu time spent up to now is 323.9 secs Computing kpt #: 250 total cpu time spent up to now is 325.0 secs Computing kpt #: 251 total cpu time spent up to now is 326.2 secs Computing kpt #: 252 total cpu time spent up to now is 327.3 secs Computing kpt #: 253 total cpu time spent up to now is 328.4 secs Computing kpt #: 254 total cpu time spent up to now is 329.6 secs Computing kpt #: 255 total cpu time spent up to now is 330.8 secs Computing kpt #: 256 total cpu time spent up to now is 331.9 secs Computing kpt #: 257 total cpu time spent up to now is 333.0 secs Computing kpt #: 258 total cpu time spent up to now is 334.4 secs Computing kpt #: 259 total cpu time spent up to now is 335.5 secs Computing kpt #: 260 total cpu time spent up to now is 336.7 secs Computing kpt #: 261 total cpu time spent up to now is 337.9 secs Computing kpt #: 262 total cpu time spent up to now is 339.0 secs Computing kpt #: 263 total cpu time spent up to now is 340.2 secs Computing kpt #: 264 total cpu time spent up to now is 341.3 secs Computing kpt #: 265 total cpu time spent up to now is 342.4 secs Computing kpt #: 266 total cpu time spent up to now is 343.6 secs Computing kpt #: 267 total cpu time spent up to now is 344.7 secs Computing kpt #: 268 total cpu time spent up to now is 345.8 secs Computing kpt #: 269 total cpu time spent up to now is 347.1 secs Computing kpt #: 270 total cpu time spent up to now is 348.3 secs Computing kpt #: 271 total cpu time spent up to now is 349.4 secs Computing kpt #: 272 total cpu time spent up to now is 350.5 secs Computing kpt #: 273 total cpu time spent up to now is 351.6 secs Computing kpt #: 274 total cpu time spent up to now is 352.7 secs Computing kpt #: 275 total cpu time spent up to now is 353.9 secs Computing kpt #: 276 total cpu time spent up to now is 354.9 secs Computing kpt #: 277 total cpu time spent up to now is 356.0 secs Computing kpt #: 278 total cpu time spent up to now is 357.1 secs Computing kpt #: 279 total cpu time spent up to now is 358.2 secs Computing kpt #: 280 total cpu time spent up to now is 359.2 secs Computing kpt #: 281 total cpu time spent up to now is 360.3 secs Computing kpt #: 282 total cpu time spent up to now is 361.4 secs Computing kpt #: 283 total cpu time spent up to now is 362.5 secs Computing kpt #: 284 total cpu time spent up to now is 363.5 secs Computing kpt #: 285 total cpu time spent up to now is 364.6 secs Computing kpt #: 286 total cpu time spent up to now is 365.6 secs Computing kpt #: 287 total cpu time spent up to now is 366.7 secs Computing kpt #: 288 total cpu time spent up to now is 367.8 secs Computing kpt #: 289 total cpu time spent up to now is 368.9 secs Computing kpt #: 290 total cpu time spent up to now is 369.9 secs Computing kpt #: 291 total cpu time spent up to now is 371.0 secs Computing kpt #: 292 total cpu time spent up to now is 372.1 secs Computing kpt #: 293 total cpu time spent up to now is 373.2 secs Computing kpt #: 294 total cpu time spent up to now is 374.3 secs Computing kpt #: 295 total cpu time spent up to now is 375.2 secs Computing kpt #: 296 total cpu time spent up to now is 376.3 secs Computing kpt #: 297 total cpu time spent up to now is 377.3 secs Computing kpt #: 298 total cpu time spent up to now is 378.3 secs Computing kpt #: 299 total cpu time spent up to now is 379.4 secs Computing kpt #: 300 total cpu time spent up to now is 380.4 secs Computing kpt #: 301 total cpu time spent up to now is 381.5 secs Computing kpt #: 302 total cpu time spent up to now is 382.6 secs Computing kpt #: 303 total cpu time spent up to now is 383.7 secs Computing kpt #: 304 total cpu time spent up to now is 384.8 secs Computing kpt #: 305 total cpu time spent up to now is 385.9 secs Computing kpt #: 306 total cpu time spent up to now is 387.0 secs Computing kpt #: 307 total cpu time spent up to now is 388.1 secs Computing kpt #: 308 total cpu time spent up to now is 389.2 secs Computing kpt #: 309 total cpu time spent up to now is 390.3 secs Computing kpt #: 310 total cpu time spent up to now is 391.6 secs Computing kpt #: 311 total cpu time spent up to now is 392.8 secs Computing kpt #: 312 total cpu time spent up to now is 393.9 secs Computing kpt #: 313 total cpu time spent up to now is 395.0 secs Computing kpt #: 314 total cpu time spent up to now is 396.1 secs Computing kpt #: 315 total cpu time spent up to now is 397.3 secs Computing kpt #: 316 total cpu time spent up to now is 398.4 secs Computing kpt #: 317 total cpu time spent up to now is 399.5 secs Computing kpt #: 318 total cpu time spent up to now is 400.6 secs Computing kpt #: 319 total cpu time spent up to now is 401.8 secs Computing kpt #: 320 total cpu time spent up to now is 402.9 secs Computing kpt #: 321 total cpu time spent up to now is 404.0 secs Computing kpt #: 322 total cpu time spent up to now is 405.2 secs Computing kpt #: 323 total cpu time spent up to now is 406.3 secs Computing kpt #: 324 total cpu time spent up to now is 407.5 secs Computing kpt #: 325 total cpu time spent up to now is 408.6 secs Computing kpt #: 326 total cpu time spent up to now is 409.7 secs Computing kpt #: 327 total cpu time spent up to now is 410.7 secs Computing kpt #: 328 total cpu time spent up to now is 411.8 secs Computing kpt #: 329 total cpu time spent up to now is 412.9 secs Computing kpt #: 330 total cpu time spent up to now is 414.0 secs Computing kpt #: 331 total cpu time spent up to now is 415.0 secs Computing kpt #: 332 total cpu time spent up to now is 416.1 secs Computing kpt #: 333 total cpu time spent up to now is 417.1 secs Computing kpt #: 334 total cpu time spent up to now is 418.2 secs Computing kpt #: 335 total cpu time spent up to now is 419.3 secs Computing kpt #: 336 total cpu time spent up to now is 420.3 secs Computing kpt #: 337 total cpu time spent up to now is 421.3 secs Computing kpt #: 338 total cpu time spent up to now is 422.3 secs Computing kpt #: 339 total cpu time spent up to now is 423.3 secs Computing kpt #: 340 total cpu time spent up to now is 424.3 secs Computing kpt #: 341 total cpu time spent up to now is 425.4 secs Computing kpt #: 342 total cpu time spent up to now is 426.4 secs Computing kpt #: 343 total cpu time spent up to now is 427.4 secs Computing kpt #: 344 total cpu time spent up to now is 428.3 secs Computing kpt #: 345 total cpu time spent up to now is 429.3 secs Computing kpt #: 346 total cpu time spent up to now is 430.3 secs Computing kpt #: 347 total cpu time spent up to now is 431.3 secs Computing kpt #: 348 total cpu time spent up to now is 432.3 secs Computing kpt #: 349 total cpu time spent up to now is 433.2 secs Computing kpt #: 350 total cpu time spent up to now is 434.0 secs Computing kpt #: 351 total cpu time spent up to now is 435.0 secs Computing kpt #: 352 total cpu time spent up to now is 435.9 secs Computing kpt #: 353 total cpu time spent up to now is 436.9 secs Computing kpt #: 354 total cpu time spent up to now is 437.9 secs Computing kpt #: 355 total cpu time spent up to now is 438.8 secs Computing kpt #: 356 total cpu time spent up to now is 440.0 secs Computing kpt #: 357 total cpu time spent up to now is 441.2 secs Computing kpt #: 358 total cpu time spent up to now is 442.5 secs Computing kpt #: 359 total cpu time spent up to now is 443.7 secs Computing kpt #: 360 total cpu time spent up to now is 444.8 secs Computing kpt #: 361 total cpu time spent up to now is 446.0 secs Computing kpt #: 362 total cpu time spent up to now is 447.2 secs Computing kpt #: 363 total cpu time spent up to now is 448.3 secs Computing kpt #: 364 total cpu time spent up to now is 449.5 secs Computing kpt #: 365 total cpu time spent up to now is 450.6 secs Computing kpt #: 366 total cpu time spent up to now is 451.8 secs Computing kpt #: 367 total cpu time spent up to now is 452.9 secs Computing kpt #: 368 total cpu time spent up to now is 454.0 secs Computing kpt #: 369 total cpu time spent up to now is 455.1 secs Computing kpt #: 370 total cpu time spent up to now is 456.3 secs Computing kpt #: 371 total cpu time spent up to now is 457.4 secs Computing kpt #: 372 total cpu time spent up to now is 458.5 secs Computing kpt #: 373 total cpu time spent up to now is 459.6 secs Computing kpt #: 374 total cpu time spent up to now is 460.7 secs Computing kpt #: 375 total cpu time spent up to now is 461.8 secs Computing kpt #: 376 total cpu time spent up to now is 462.9 secs Computing kpt #: 377 total cpu time spent up to now is 464.0 secs Computing kpt #: 378 total cpu time spent up to now is 465.0 secs Computing kpt #: 379 total cpu time spent up to now is 466.1 secs Computing kpt #: 380 total cpu time spent up to now is 467.2 secs ethr = 3.13E-11, avg # of iterations = 33.7 total cpu time spent up to now is 467.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2301 PWs) bands (ev): -18.3603 -18.3603 -14.9908 -14.9908 -14.9854 -14.9854 -14.7793 -14.7793 -7.9646 -7.9646 -4.1882 -4.1882 -4.1818 -4.1818 -3.5350 -3.5350 -0.4095 -0.4095 0.5860 0.5860 1.3203 1.3203 1.6340 1.6340 1.6577 1.6577 1.7851 1.7851 2.6780 2.6780 2.6875 2.6875 10.5062 10.5062 11.5486 11.5486 13.7664 13.7664 13.7945 13.7945 k = 0.0000 0.0000 0.0141 ( 2301 PWs) bands (ev): -18.3597 -18.3597 -14.9915 -14.9914 -14.9859 -14.9859 -14.7795 -14.7794 -7.9634 -7.9634 -4.1887 -4.1883 -4.1819 -4.1818 -3.5342 -3.5336 -0.4102 -0.4099 0.5865 0.5866 1.3200 1.3204 1.6333 1.6334 1.6570 1.6571 1.7842 1.7842 2.6780 2.6782 2.6873 2.6877 10.5087 10.5088 11.5496 11.5502 13.7653 13.7657 13.7935 13.7937 k = 0.0000 0.0000 0.0283 ( 2305 PWs) bands (ev): -18.3581 -18.3581 -14.9939 -14.9936 -14.9871 -14.9870 -14.7801 -14.7797 -7.9598 -7.9598 -4.1912 -4.1903 -4.1809 -4.1805 -3.5312 -3.5301 -0.4121 -0.4115 0.5880 0.5882 1.3197 1.3204 1.6313 1.6316 1.6553 1.6555 1.7814 1.7815 2.6781 2.6784 2.6874 2.6881 10.5164 10.5164 11.5535 11.5547 13.7623 13.7631 13.7909 13.7913 k = 0.0000 0.0000 0.0424 ( 2303 PWs) bands (ev): -18.3554 -18.3554 -14.9986 -14.9981 -14.9883 -14.9881 -14.7809 -14.7804 -7.9537 -7.9537 -4.1965 -4.1951 -4.1775 -4.1769 -3.5261 -3.5244 -0.4152 -0.4142 0.5906 0.5909 1.3191 1.3202 1.6276 1.6283 1.6530 1.6533 1.7769 1.7771 2.6782 2.6787 2.6876 2.6888 10.5291 10.5292 11.5601 11.5619 13.7572 13.7583 13.7870 13.7878 k = 0.0000 0.0000 0.0566 ( 2307 PWs) bands (ev): -18.3516 -18.3515 -15.0057 -15.0051 -14.9894 -14.9891 -14.7820 -14.7813 -7.9453 -7.9453 -4.2042 -4.2025 -4.1722 -4.1713 -3.5190 -3.5168 -0.4194 -0.4180 0.5943 0.5947 1.3180 1.3195 1.6217 1.6230 1.6506 1.6510 1.7706 1.7711 2.6783 2.6790 2.6882 2.6897 10.5468 10.5469 11.5693 11.5717 13.7493 13.7507 13.7826 13.7839 k = 0.0000 0.0000 0.0707 ( 2303 PWs) bands (ev): -18.3466 -18.3466 -15.0149 -15.0142 -14.9905 -14.9901 -14.7834 -14.7826 -7.9345 -7.9345 -4.2141 -4.2121 -4.1652 -4.1641 -3.5099 -3.5072 -0.4247 -0.4230 0.5990 0.5995 1.3160 1.3180 1.6136 1.6159 1.6485 1.6491 1.7628 1.7638 2.6783 2.6793 2.6892 2.6911 10.5695 10.5695 11.5812 11.5842 13.7385 13.7399 13.7781 13.7799 k = 0.0000 0.0000 0.0849 ( 2307 PWs) bands (ev): -18.3407 -18.3406 -15.0262 -15.0254 -14.9918 -14.9912 -14.7852 -14.7842 -7.9214 -7.9214 -4.2259 -4.2235 -4.1566 -4.1552 -3.4991 -3.4959 -0.4312 -0.4292 0.6048 0.6054 1.3127 1.3151 1.6034 1.6068 1.6467 1.6477 1.7535 1.7554 2.6781 2.6794 2.6906 2.6928 10.5969 10.5970 11.5956 11.5993 13.7245 13.7261 13.7737 13.7761 k = 0.0000 0.0000 0.0990 ( 2299 PWs) bands (ev): -18.3336 -18.3336 -15.0395 -15.0387 -14.9932 -14.9925 -14.7872 -14.7862 -7.9060 -7.9059 -4.2394 -4.2368 -4.1463 -4.1448 -3.4866 -3.4830 -0.4387 -0.4364 0.6117 0.6124 1.3075 1.3105 1.5915 1.5963 1.6448 1.6469 1.7432 1.7463 2.6778 2.6794 2.6926 2.6950 10.6290 10.6291 11.6125 11.6168 13.7077 13.7094 13.7695 13.7725 k = 0.0000 0.0000 0.1132 ( 2307 PWs) bands (ev): -18.3255 -18.3254 -15.0547 -15.0538 -14.9947 -14.9940 -14.7896 -14.7884 -7.8883 -7.8882 -4.2546 -4.2518 -4.1346 -4.1328 -3.4727 -3.4686 -0.4474 -0.4447 0.6196 0.6204 1.2999 1.3035 1.5781 1.5846 1.6426 1.6465 1.7325 1.7373 2.6773 2.6792 2.6950 2.6977 10.6657 10.6658 11.6317 11.6366 13.6883 13.6901 13.7656 13.7692 k = 0.0000 0.0000 0.1273 ( 2307 PWs) bands (ev): -18.3163 -18.3162 -15.0717 -15.0708 -14.9964 -14.9956 -14.7924 -14.7911 -7.8683 -7.8682 -4.2712 -4.2682 -4.1212 -4.1192 -3.4574 -3.4530 -0.4571 -0.4541 0.6286 0.6295 1.2893 1.2934 1.5636 1.5719 1.6396 1.6461 1.7223 1.7293 2.6768 2.6790 2.6978 2.7008 10.7067 10.7069 11.6531 11.6587 13.6664 13.6684 13.7619 13.7662 k = 0.0000 0.0000 0.1415 ( 2313 PWs) bands (ev): -18.3060 -18.3060 -15.0905 -15.0896 -14.9983 -14.9973 -14.7954 -14.7940 -7.8462 -7.8461 -4.2893 -4.2861 -4.1064 -4.1042 -3.4410 -3.4362 -0.4678 -0.4645 0.6387 0.6397 1.2752 1.2798 1.5480 1.5581 1.6349 1.6448 1.7140 1.7237 2.6762 2.6786 2.7010 2.7042 10.7519 10.7521 11.6766 11.6828 13.6425 13.6445 13.7587 13.7636 k = 0.0000 0.0000 0.1556 ( 2313 PWs) bands (ev): -18.2947 -18.2947 -15.1111 -15.1101 -15.0003 -14.9992 -14.7988 -14.7973 -7.8219 -7.8218 -4.3085 -4.3052 -4.0902 -4.0877 -3.4235 -3.4184 -0.4795 -0.4759 0.6498 0.6509 1.2574 1.2623 1.5311 1.5430 1.6281 1.6415 1.7095 1.7216 2.6756 2.6783 2.7046 2.7081 10.8011 10.8013 11.7020 11.7089 13.6166 13.6188 13.7560 13.7616 k = 0.0000 0.0000 0.1698 ( 2317 PWs) bands (ev): -18.2824 -18.2823 -15.1333 -15.1324 -15.0025 -15.0013 -14.8025 -14.8010 -7.7956 -7.7955 -4.3289 -4.3255 -4.0725 -4.0698 -3.4050 -3.3996 -0.4921 -0.4882 0.6618 0.6631 1.2356 1.2408 1.5128 1.5262 1.6193 1.6353 1.7104 1.7239 2.6750 2.6780 2.7085 2.7122 10.8540 10.8542 11.7291 11.7367 13.5891 13.5913 13.7540 13.7603 k = 0.0000 0.0000 0.1839 ( 2313 PWs) bands (ev): -18.2690 -18.2690 -15.1572 -15.1562 -15.0048 -15.0035 -14.8066 -14.8049 -7.7672 -7.7671 -4.3504 -4.3468 -4.0534 -4.0505 -3.3858 -3.3801 -0.5056 -0.5013 0.6749 0.6762 1.2101 1.2153 1.4926 1.5071 1.6092 1.6265 1.7165 1.7303 2.6743 2.6776 2.7127 2.7167 10.9104 10.9107 11.7579 11.7661 13.5602 13.5624 13.7529 13.7598 k = 0.0000 0.0000 0.1981 ( 2309 PWs) bands (ev): -18.2546 -18.2546 -15.1826 -15.1816 -15.0072 -15.0058 -14.8109 -14.8092 -7.7368 -7.7367 -4.3728 -4.3692 -4.0329 -4.0298 -3.3659 -3.3599 -0.5198 -0.5153 0.6888 0.6902 1.1811 1.1862 1.4703 1.4853 1.5987 1.6164 1.7271 1.7406 2.6736 2.6772 2.7172 2.7215 10.9701 10.9705 11.7880 11.7969 13.5299 13.5323 13.7528 13.7605 k = 0.0000 0.0000 0.2122 ( 2309 PWs) bands (ev): -18.2392 -18.2392 -15.2095 -15.2085 -15.0097 -15.0082 -14.8155 -14.8137 -7.7046 -7.7045 -4.3962 -4.3925 -4.0112 -4.0079 -3.3454 -3.3392 -0.5348 -0.5299 0.7036 0.7051 1.1488 1.1536 1.4458 1.4607 1.5883 1.6057 1.7411 1.7541 2.6729 2.6767 2.7220 2.7265 11.0329 11.0333 11.8193 11.8290 13.4987 13.5010 13.7539 13.7623 k = 0.0000 0.0000 0.2264 ( 2319 PWs) bands (ev): -18.2228 -18.2228 -15.2378 -15.2368 -15.0123 -15.0107 -14.8204 -14.8185 -7.6705 -7.6704 -4.4204 -4.4167 -3.9882 -3.9847 -3.3244 -3.3180 -0.5503 -0.5452 0.7190 0.7206 1.1135 1.1179 1.4189 1.4333 1.5784 1.5952 1.7580 1.7705 2.6721 2.6762 2.7270 2.7317 11.0984 11.0988 11.8516 11.8620 13.4666 13.4689 13.7564 13.7656 k = 0.0000 0.0000 0.2405 ( 2327 PWs) bands (ev): -18.2055 -18.2054 -15.2674 -15.2665 -15.0150 -15.0133 -14.8256 -14.8236 -7.6347 -7.6345 -4.4454 -4.4417 -3.9640 -3.9603 -3.3031 -3.2965 -0.5664 -0.5610 0.7352 0.7369 1.0758 1.0797 1.3898 1.4035 1.5690 1.5849 1.7773 1.7892 2.6713 2.6756 2.7321 2.7371 11.1663 11.1668 11.8848 11.8959 13.4338 13.4362 13.7604 13.7704 k = 0.0000 0.0000 0.2546 ( 2323 PWs) bands (ev): -18.1872 -18.1871 -15.2983 -15.2975 -15.0177 -15.0160 -14.8310 -14.8290 -7.5971 -7.5970 -4.4713 -4.4676 -3.9386 -3.9347 -3.2815 -3.2746 -0.5829 -0.5772 0.7518 0.7536 1.0359 1.0392 1.3587 1.3715 1.5601 1.5751 1.7987 1.8101 2.6704 2.6749 2.7374 2.7427 11.2365 11.2370 11.9186 11.9304 13.4007 13.4030 13.7661 13.7769 k = 0.0000 0.0000 0.2688 ( 2327 PWs) bands (ev): -18.1679 -18.1678 -15.3305 -15.3297 -15.0206 -15.0188 -14.8366 -14.8345 -7.5580 -7.5578 -4.4978 -4.4941 -3.9122 -3.9081 -3.2598 -3.2527 -0.5997 -0.5937 0.7688 0.7707 0.9942 0.9969 1.3258 1.3375 1.5518 1.5658 1.8217 1.8329 2.6693 2.6741 2.7429 2.7484 11.3085 11.3091 11.9530 11.9654 13.3673 13.3696 13.7736 13.7852 k = 0.0000 0.0000 0.2829 ( 2327 PWs) bands (ev): -18.1477 -18.1477 -15.3638 -15.3630 -15.0234 -15.0215 -14.8424 -14.8403 -7.5173 -7.5171 -4.5251 -4.5214 -3.8848 -3.8804 -3.2379 -3.2306 -0.6167 -0.6104 0.7859 0.7879 0.9510 0.9530 1.2912 1.3020 1.5439 1.5570 1.8463 1.8571 2.6681 2.6732 2.7484 2.7541 11.3820 11.3828 11.9877 12.0008 13.3339 13.3362 13.7830 13.7953 k = 0.0000 0.0000 0.2971 ( 2323 PWs) bands (ev): -18.1267 -18.1266 -15.3981 -15.3974 -15.0263 -15.0243 -14.8484 -14.8462 -7.4751 -7.4749 -4.5531 -4.5494 -3.8564 -3.8518 -3.2161 -3.2086 -0.6337 -0.6272 0.8031 0.8052 0.9065 0.9078 1.2552 1.2650 1.5367 1.5489 1.8720 1.8827 2.6667 2.6720 2.7540 2.7599 11.4567 11.4577 12.0226 12.0364 13.3007 13.3028 13.7943 13.8074 k = 0.0000 0.0000 0.3112 ( 2327 PWs) bands (ev): -18.1047 -18.1046 -15.4335 -15.4327 -15.0292 -15.0272 -14.8546 -14.8523 -7.4315 -7.4313 -4.5817 -4.5781 -3.8272 -3.8224 -3.1944 -3.1867 -0.6506 -0.6438 0.8198 0.8222 0.8611 0.8619 1.2180 1.2269 1.5301 1.5416 1.8988 1.9094 2.6651 2.6707 2.7596 2.7657 11.5323 11.5334 12.0577 12.0722 13.2678 13.2699 13.8074 13.8213 k = 0.0000 0.0000 0.3254 ( 2319 PWs) bands (ev): -18.0819 -18.0818 -15.4697 -15.4690 -15.0321 -15.0300 -14.8609 -14.8586 -7.3865 -7.3864 -4.6111 -4.6075 -3.7971 -3.7921 -3.1728 -3.1650 -0.6674 -0.6603 0.8142 0.8144 0.8373 0.8389 1.1798 1.1880 1.5244 1.5351 1.9265 1.9371 2.6633 2.6691 2.7652 2.7715 11.6083 11.6096 12.0929 12.1079 13.2354 13.2374 13.8224 13.8370 k = 0.0000 0.0000 0.3395 ( 2323 PWs) bands (ev): -18.0583 -18.0582 -15.5069 -15.5062 -15.0350 -15.0328 -14.8674 -14.8650 -7.3404 -7.3402 -4.6411 -4.6376 -3.7663 -3.7612 -3.1516 -3.1436 -0.6837 -0.6764 0.7669 0.7681 0.8525 0.8545 1.1407 1.1483 1.5197 1.5298 1.9548 1.9654 2.6612 2.6672 2.7707 2.7772 11.6844 11.6858 12.1282 12.1437 13.2036 13.2055 13.8391 13.8545 k = 0.0000 0.0000 0.3537 ( 2323 PWs) bands (ev): -18.0339 -18.0338 -15.5447 -15.5441 -15.0378 -15.0356 -14.8739 -14.8714 -7.2930 -7.2928 -4.6717 -4.6683 -3.7350 -3.7296 -3.1308 -3.1226 -0.6996 -0.6920 0.7191 0.7212 0.8669 0.8691 1.1010 1.1082 1.5163 1.5257 1.9836 1.9943 2.6589 2.6651 2.7761 2.7828 11.7600 11.7617 12.1636 12.1796 13.1727 13.1745 13.8574 13.8735 k = 0.0000 0.0000 0.3678 ( 2319 PWs) bands (ev): -18.0087 -18.0086 -15.5833 -15.5826 -15.0406 -15.0383 -14.8805 -14.8780 -7.2445 -7.2443 -4.7031 -4.6997 -3.7030 -3.6975 -3.1105 -3.1022 -0.7148 -0.7070 0.6711 0.6740 0.8800 0.8823 1.0609 1.0679 1.5144 1.5233 2.0128 2.0236 2.6562 2.6627 2.7814 2.7882 11.8347 11.8366 12.1993 12.2157 13.1428 13.1445 13.8771 13.8938 k = 0.0000 0.0000 0.3820 ( 2323 PWs) bands (ev): -17.9828 -17.9827 -15.6224 -15.6218 -15.0434 -15.0410 -14.8872 -14.8846 -7.1950 -7.1948 -4.7351 -4.7317 -3.6707 -3.6649 -3.0908 -3.0823 -0.7293 -0.7212 0.6230 0.6269 0.8910 0.8935 1.0207 1.0278 1.5143 1.5226 2.0422 2.0531 2.6532 2.6599 2.7865 2.7935 11.9080 11.9102 12.2353 12.2520 13.1140 13.1157 13.8978 13.9151 k = 0.0000 0.0000 0.3961 ( 2321 PWs) bands (ev): -17.9562 -17.9561 -15.6621 -15.6615 -15.0461 -15.0436 -14.8939 -14.8913 -7.1446 -7.1444 -4.7677 -4.7645 -3.6380 -3.6320 -3.0717 -3.0631 -0.7428 -0.7345 0.5751 0.5798 0.8996 0.9025 0.9806 0.9884 1.5163 1.5241 2.0715 2.0826 2.6499 2.6569 2.7915 2.7985 11.9792 11.9817 12.2720 12.2888 13.0865 13.0881 13.9191 13.9370 k = 0.0000 0.0000 0.4103 ( 2319 PWs) bands (ev): -17.9290 -17.9289 -15.7022 -15.7017 -15.0486 -15.0462 -14.9006 -14.8979 -7.0932 -7.0931 -4.8010 -4.7979 -3.6051 -3.5989 -3.0535 -3.0447 -0.7552 -0.7467 0.5273 0.5329 0.9037 0.9082 0.9419 0.9513 1.5205 1.5278 2.1007 2.1121 2.6463 2.6535 2.7961 2.8033 12.0477 12.0505 12.3097 12.3265 13.0605 13.0620 13.9408 13.9592 k = 0.0000 0.0000 0.4244 ( 2319 PWs) bands (ev): -17.9012 -17.9011 -15.7426 -15.7421 -15.0511 -15.0486 -14.9073 -14.9046 -7.0411 -7.0410 -4.8351 -4.8320 -3.5720 -3.5657 -3.0361 -3.0272 -0.7664 -0.7577 0.4797 0.4863 0.8929 0.8972 0.9186 0.9263 1.5273 1.5341 2.1295 2.1412 2.6424 2.6499 2.8005 2.8077 12.1127 12.1159 12.3488 12.3653 13.0360 13.0375 13.9623 13.9812 k = 0.0000 0.0000 0.4386 ( 2321 PWs) bands (ev): -17.8728 -17.8728 -15.7833 -15.7828 -15.0535 -15.0510 -14.9139 -14.9112 -6.9883 -6.9881 -4.8698 -4.8668 -3.5389 -3.5324 -3.0197 -3.0107 -0.7762 -0.7673 0.4324 0.4399 0.8589 0.8639 0.9178 0.9207 1.5366 1.5429 2.1579 2.1698 2.6383 2.6461 2.8045 2.8118 12.1735 12.1772 12.3896 12.4055 13.0131 13.0146 13.9831 14.0023 k = 0.0000 0.0000 0.4527 ( 2321 PWs) bands (ev): -17.8440 -17.8439 -15.8242 -15.8237 -15.0558 -15.0532 -14.9205 -14.9178 -6.9348 -6.9346 -4.9052 -4.9023 -3.5059 -3.4992 -3.0043 -2.9952 -0.7845 -0.7753 0.3853 0.3937 0.8218 0.8281 0.9163 0.9179 1.5484 1.5543 2.1855 2.1978 2.6340 2.6421 2.8082 2.8156 12.2295 12.2339 12.4325 12.4474 12.9921 12.9937 14.0026 14.0221 k = 0.0000 0.0000 0.4668 ( 2317 PWs) bands (ev): -17.8148 -17.8147 -15.8651 -15.8646 -15.0579 -15.0553 -14.9270 -14.9243 -6.8808 -6.8806 -4.9414 -4.9386 -3.4731 -3.4663 -2.9900 -2.9808 -0.7912 -0.7818 0.3385 0.3478 0.7856 0.7929 0.9124 0.9134 1.5627 1.5682 2.2122 2.2249 2.6296 2.6381 2.8115 2.8189 12.2806 12.2857 12.4772 12.4909 12.9730 12.9747 14.0202 14.0400 k = 0.0000 0.0000 0.4810 ( 2321 PWs) bands (ev): -17.7852 -17.7851 -15.9059 -15.9055 -15.0599 -15.0573 -14.9335 -14.9307 -6.8263 -6.8261 -4.9782 -4.9755 -3.4406 -3.4336 -2.9768 -2.9676 -0.7961 -0.7865 0.2919 0.3020 0.7511 0.7591 0.9060 0.9066 1.5793 1.5844 2.2378 2.2508 2.6254 2.6342 2.8143 2.8217 12.3268 12.3327 12.5231 12.5356 12.9559 12.9578 14.0354 14.0552 k = 0.0000 0.0000 0.4951 ( 2315 PWs) bands (ev): -17.7553 -17.7553 -15.9466 -15.9462 -15.0617 -15.0591 -14.9397 -14.9370 -6.7714 -6.7712 -5.0158 -5.0132 -3.4085 -3.4014 -2.9650 -2.9557 -0.7990 -0.7892 0.2455 0.2563 0.7184 0.7271 0.8970 0.8977 1.5980 1.6027 2.2619 2.2752 2.6214 2.6306 2.8166 2.8241 12.3688 12.3754 12.5696 12.5807 12.9410 12.9432 14.0474 14.0673 k = 0.0000 0.0000 0.5093 ( 2310 PWs) bands (ev): -17.7254 -17.7253 -15.9869 -15.9865 -15.0634 -15.0608 -14.9459 -14.9431 -6.7161 -6.7160 -5.0542 -5.0517 -3.3770 -3.3697 -2.9544 -2.9450 -0.8000 -0.7900 0.1992 0.2107 0.6880 0.6972 0.8858 0.8867 1.6185 1.6229 2.2842 2.2978 2.6180 2.6274 2.8184 2.8259 12.4071 12.4144 12.6154 12.6255 12.9284 12.9308 14.0558 14.0756 k = 0.0000 0.0000 0.5234 ( 2310 PWs) bands (ev): -17.6953 -17.6952 -16.0268 -16.0265 -15.0649 -15.0623 -14.9518 -14.9491 -6.6607 -6.6605 -5.0932 -5.0908 -3.3461 -3.3386 -2.9451 -2.9357 -0.7988 -0.7886 0.1530 0.1651 0.6600 0.6697 0.8727 0.8738 1.6405 1.6445 2.3044 2.3182 2.6155 2.6251 2.8197 2.8271 12.4425 12.4501 12.6598 12.6690 12.9182 12.9210 14.0601 14.0797 k = 0.0000 0.0000 0.5376 ( 2310 PWs) bands (ev): -17.6654 -17.6653 -16.0661 -16.0658 -15.0663 -15.0637 -14.9576 -14.9549 -6.6051 -6.6049 -5.1330 -5.1308 -3.3159 -3.3083 -2.9372 -2.9278 -0.7954 -0.7850 0.1068 0.1194 0.6348 0.6447 0.8579 0.8593 1.6637 1.6674 2.3221 2.3360 2.6143 2.6239 2.8203 2.8277 12.4752 12.4829 12.7021 12.7105 12.9104 12.9136 14.0599 14.0792 k = 0.0000 0.0000 0.5517 ( 2314 PWs) bands (ev): -17.6356 -17.6355 -16.1047 -16.1044 -15.0675 -15.0649 -14.9632 -14.9605 -6.5495 -6.5493 -5.1735 -5.1714 -3.2866 -3.2789 -2.9307 -2.9213 -0.7897 -0.7792 0.0607 0.0737 0.6124 0.6226 0.8417 0.8434 1.6877 1.6912 2.3369 2.3506 2.6147 2.6242 2.8203 2.8276 12.5055 12.5132 12.7418 12.7497 12.9051 12.9088 14.0551 14.0740 k = 0.0000 0.0000 0.5659 ( 2318 PWs) bands (ev): -17.6063 -17.6062 -16.1423 -16.1420 -15.0685 -15.0660 -14.9685 -14.9659 -6.4940 -6.4938 -5.2147 -5.2127 -3.2583 -3.2505 -2.9256 -2.9162 -0.7817 -0.7709 0.0146 0.0279 0.5930 0.6033 0.8244 0.8264 1.7123 1.7156 2.3485 2.3618 2.6173 2.6263 2.8196 2.8268 12.5335 12.5409 12.7786 12.7862 12.9025 12.9065 14.0458 14.0641 k = 0.0000 0.0000 0.5800 ( 2318 PWs) bands (ev): -17.5775 -17.5774 -16.1788 -16.1785 -15.0693 -15.0669 -14.9735 -14.9710 -6.4386 -6.4384 -5.2566 -5.2547 -3.2310 -3.2231 -2.9218 -2.9125 -0.7712 -0.7603 -0.0313 -0.0178 0.5766 0.5869 0.8062 0.8086 1.7372 1.7402 2.3567 2.3692 2.6221 2.6304 2.8183 2.8253 12.5591 12.5661 12.8125 12.8199 12.9024 12.9068 14.0322 14.0498 k = 0.0000 0.0000 0.5942 ( 2318 PWs) bands (ev): -17.5495 -17.5495 -16.2138 -16.2135 -15.0700 -15.0677 -14.9782 -14.9758 -6.3836 -6.3833 -5.2990 -5.2972 -3.2048 -3.1969 -2.9194 -2.9103 -0.7583 -0.7472 -0.0772 -0.0635 0.5633 0.5734 0.7874 0.7902 1.7620 1.7648 2.3615 2.3731 2.6292 2.6367 2.8162 2.8231 12.5822 12.5886 12.8435 12.8506 12.9049 12.9096 14.0149 14.0317 k = 0.0000 0.0000 0.6083 ( 2324 PWs) bands (ev): -17.5226 -17.5225 -16.2472 -16.2469 -15.0705 -15.0683 -14.9826 -14.9803 -6.3290 -6.3287 -5.3420 -5.3403 -3.1799 -3.1720 -2.9184 -2.9093 -0.7429 -0.7317 -0.1227 -0.1090 0.5529 0.5628 0.7684 0.7714 1.7863 1.7890 2.3632 2.3736 2.6383 2.6448 2.8133 2.8201 12.6027 12.6085 12.8713 12.8779 12.9103 12.9150 13.9945 14.0104 k = 0.0000 0.0000 0.6225 ( 2332 PWs) bands (ev): -17.4971 -17.4970 -16.2785 -16.2783 -15.0709 -15.0689 -14.9866 -14.9845 -6.2751 -6.2748 -5.3853 -5.3837 -3.1563 -3.1484 -2.9186 -2.9097 -0.7251 -0.7137 -0.1679 -0.1542 0.5455 0.5551 0.7493 0.7526 1.8099 1.8123 2.3622 2.3714 2.6490 2.6545 2.8097 2.8163 12.6205 12.6257 12.8947 12.8992 12.9201 12.9246 13.9719 13.9868 k = 0.0000 0.0000 0.6366 ( 2332 PWs) bands (ev): -17.4731 -17.4731 -16.3076 -16.3074 -15.0712 -15.0693 -14.9902 -14.9883 -6.2222 -6.2218 -5.4288 -5.4273 -3.1341 -3.1264 -2.9200 -2.9113 -0.7048 -0.6932 -0.2127 -0.1989 0.5408 0.5499 0.7304 0.7339 1.8324 1.8346 2.3591 2.3670 2.6610 2.6656 2.8053 2.8117 12.6358 12.6403 12.9096 12.9127 12.9360 12.9420 13.9481 13.9618 k = 0.0000 0.0000 0.6508 ( 2328 PWs) bands (ev): -17.4513 -17.4512 -16.3340 -16.3338 -15.0713 -15.0696 -14.9935 -14.9917 -6.1705 -6.1701 -5.4721 -5.4708 -3.1136 -3.1061 -2.9224 -2.9141 -0.6821 -0.6703 -0.2567 -0.2431 0.5386 0.5473 0.7121 0.7158 1.8533 1.8554 2.3545 2.3611 2.6735 2.6774 2.8001 2.8063 12.6486 12.6524 12.9182 12.9216 12.9561 12.9628 13.9242 13.9366 k = 0.0000 0.0000 0.6649 ( 2328 PWs) bands (ev): -17.4318 -17.4317 -16.3573 -16.3571 -15.0714 -15.0699 -14.9962 -14.9947 -6.1207 -6.1202 -5.5148 -5.5136 -3.0948 -3.0876 -2.9256 -2.9178 -0.6570 -0.6451 -0.3001 -0.2865 0.5387 0.5467 0.6947 0.6985 1.8723 1.8741 2.3490 2.3545 2.6863 2.6898 2.7942 2.8000 12.6591 12.6623 12.9246 12.9279 12.9764 12.9830 13.9014 13.9121 k = 0.0000 0.0000 0.6791 ( 2328 PWs) bands (ev): -17.4151 -17.4150 -16.3771 -16.3770 -15.0713 -15.0701 -14.9985 -14.9972 -6.0735 -6.0731 -5.5561 -5.5550 -3.0779 -3.0714 -2.9294 -2.9223 -0.6297 -0.6176 -0.3425 -0.3291 0.5407 0.5479 0.6786 0.6825 1.8889 1.8904 2.3434 2.3478 2.6989 2.7022 2.7875 2.7930 12.6675 12.6701 12.9299 12.9328 12.9951 13.0010 13.8807 13.8897 k = 0.0000 0.0000 0.6932 ( 2328 PWs) bands (ev): -17.4016 -17.4016 -16.3930 -16.3929 -15.0712 -15.0703 -15.0002 -14.9993 -6.0305 -6.0301 -5.5944 -5.5935 -3.0635 -3.0578 -2.9333 -2.9272 -0.6002 -0.5880 -0.3838 -0.3705 0.5441 0.5502 0.6647 0.6682 1.9026 1.9037 2.3383 2.3416 2.7111 2.7143 2.7803 2.7854 12.6740 12.6760 12.9341 12.9364 13.0112 13.0159 13.8634 13.8704 k = 0.0000 0.0000 0.7073 ( 2328 PWs) bands (ev): -17.3917 -17.3917 -16.4047 -16.4046 -15.0711 -15.0704 -15.0015 -15.0008 -5.9942 -5.9938 -5.6273 -5.6266 -3.0519 -3.0475 -2.9366 -2.9320 -0.5686 -0.5562 -0.4238 -0.4107 0.5483 0.5528 0.6536 0.6565 1.9128 1.9136 2.3344 2.3365 2.7223 2.7255 2.7729 2.7773 12.6787 12.6800 12.9372 12.9388 13.0237 13.0271 13.8505 13.8553 k = 0.0000 0.0000 0.7215 ( 2332 PWs) bands (ev): -17.3856 -17.3856 -16.4118 -16.4118 -15.0709 -15.0706 -15.0021 -15.0018 -5.9687 -5.9685 -5.6506 -5.6502 -3.0438 -3.0415 -2.9385 -2.9360 -0.5351 -0.5225 -0.4625 -0.4496 0.5520 0.5545 0.6466 0.6483 1.9192 1.9197 2.3320 2.3330 2.7319 2.7343 2.7665 2.7696 12.6816 12.6823 12.9392 12.9400 13.0319 13.0337 13.8429 13.8454 k = 0.0000 0.0000 0.7356 ( 2336 PWs) bands (ev): -17.3835 -17.3835 -16.4142 -16.4142 -15.0707 -15.0707 -15.0023 -15.0023 -5.9592 -5.9592 -5.6591 -5.6591 -3.0402 -3.0402 -2.9383 -2.9383 -0.4998 -0.4998 -0.4867 -0.4867 0.5544 0.5544 0.6447 0.6447 1.9216 1.9216 2.3315 2.3315 2.7371 2.7371 2.7647 2.7647 12.6828 12.6828 12.9401 12.9401 13.0353 13.0353 13.8411 13.8411 k = 0.0000 0.0000 0.7356 ( 2336 PWs) bands (ev): -17.3835 -17.3835 -16.4142 -16.4142 -15.0707 -15.0707 -15.0023 -15.0023 -5.9592 -5.9592 -5.6591 -5.6591 -3.0402 -3.0402 -2.9383 -2.9383 -0.4998 -0.4998 -0.4867 -0.4867 0.5544 0.5544 0.6447 0.6447 1.9216 1.9216 2.3315 2.3315 2.7371 2.7371 2.7647 2.7647 12.6828 12.6828 12.9401 12.9401 13.0353 13.0353 13.8411 13.8411 k =-0.0098 0.0105 0.7356 ( 2336 PWs) bands (ev): -17.3836 -17.3836 -16.4142 -16.4140 -15.0708 -15.0708 -15.0025 -15.0022 -5.9586 -5.9585 -5.6587 -5.6582 -3.0408 -3.0402 -2.9391 -2.9385 -0.5056 -0.4952 -0.4917 -0.4814 0.5541 0.5549 0.6446 0.6451 1.9215 1.9217 2.3319 2.3321 2.7332 2.7354 2.7646 2.7673 12.6819 12.6829 12.9398 12.9409 13.0341 13.0351 13.8408 13.8415 k =-0.0195 0.0211 0.7356 ( 2332 PWs) bands (ev): -17.3836 -17.3836 -16.4142 -16.4138 -15.0710 -15.0709 -15.0030 -15.0024 -5.9566 -5.9565 -5.6570 -5.6562 -3.0421 -3.0408 -2.9408 -2.9397 -0.5119 -0.4992 -0.4891 -0.4765 0.5542 0.5557 0.6445 0.6455 1.9217 1.9221 2.3332 2.3336 2.7253 2.7284 2.7666 2.7708 12.6803 12.6823 12.9399 12.9422 13.0314 13.0334 13.8407 13.8421 k =-0.0293 0.0316 0.7356 ( 2324 PWs) bands (ev): -17.3836 -17.3836 -16.4140 -16.4134 -15.0713 -15.0712 -15.0038 -15.0029 -5.9533 -5.9531 -5.6541 -5.6528 -3.0440 -3.0420 -2.9434 -2.9418 -0.5186 -0.5058 -0.4848 -0.4721 0.5545 0.5568 0.6447 0.6461 1.9219 1.9226 2.3355 2.3360 2.7148 2.7182 2.7689 2.7739 12.6780 12.6808 12.9406 12.9441 13.0273 13.0303 13.8408 13.8427 k =-0.0390 0.0421 0.7356 ( 2324 PWs) bands (ev): -17.3837 -17.3836 -16.4138 -16.4129 -15.0716 -15.0715 -15.0047 -15.0036 -5.9488 -5.9485 -5.6500 -5.6483 -3.0464 -3.0438 -2.9470 -2.9449 -0.5256 -0.5128 -0.4809 -0.4681 0.5551 0.5581 0.6449 0.6468 1.9223 1.9232 2.3386 2.3393 2.7022 2.7055 2.7706 2.7760 12.6748 12.6785 12.9420 12.9465 13.0218 13.0258 13.8408 13.8434 k =-0.0488 0.0526 0.7356 ( 2326 PWs) bands (ev): -17.3837 -17.3837 -16.4134 -16.4123 -15.0721 -15.0720 -15.0059 -15.0045 -5.9429 -5.9425 -5.6447 -5.6425 -3.0495 -3.0462 -2.9515 -2.9489 -0.5329 -0.5200 -0.4775 -0.4646 0.5559 0.5596 0.6452 0.6476 1.9227 1.9238 2.3426 2.3434 2.6878 2.6909 2.7712 2.7770 12.6706 12.6751 12.9441 12.9495 13.0151 13.0201 13.8407 13.8439 k =-0.0585 0.0632 0.7356 ( 2322 PWs) bands (ev): -17.3838 -17.3837 -16.4129 -16.4117 -15.0727 -15.0725 -15.0073 -15.0056 -5.9358 -5.9354 -5.6382 -5.6356 -3.0532 -3.0492 -2.9569 -2.9537 -0.5405 -0.5275 -0.4745 -0.4616 0.5570 0.5614 0.6457 0.6485 1.9231 1.9244 2.3473 2.3482 2.6719 2.6746 2.7707 2.7769 12.6656 12.6707 12.9470 12.9529 13.0075 13.0134 13.8405 13.8441 k =-0.0683 0.0737 0.7356 ( 2314 PWs) bands (ev): -17.3839 -17.3838 -16.4124 -16.4109 -15.0733 -15.0732 -15.0090 -15.0069 -5.9275 -5.9270 -5.6305 -5.6275 -3.0574 -3.0528 -2.9630 -2.9594 -0.5481 -0.5351 -0.4718 -0.4589 0.5583 0.5634 0.6461 0.6494 1.9235 1.9250 2.3527 2.3534 2.6546 2.6568 2.7692 2.7756 12.6595 12.6651 12.9503 12.9565 12.9994 13.0062 13.8399 13.8440 k =-0.0781 0.0842 0.7356 ( 2310 PWs) bands (ev): -17.3840 -17.3839 -16.4117 -16.4101 -15.0741 -15.0739 -15.0108 -15.0085 -5.9181 -5.9175 -5.6218 -5.6183 -3.0622 -3.0569 -2.9700 -2.9658 -0.5558 -0.5427 -0.4695 -0.4566 0.5598 0.5655 0.6466 0.6503 1.9236 1.9253 2.3584 2.3591 2.6359 2.6376 2.7666 2.7734 12.6524 12.6584 12.9531 12.9585 12.9924 12.9999 13.8387 13.8433 k =-0.0878 0.0948 0.7356 ( 2314 PWs) bands (ev): -17.3841 -17.3840 -16.4110 -16.4092 -15.0749 -15.0747 -15.0128 -15.0102 -5.9075 -5.9068 -5.6120 -5.6081 -3.0675 -3.0616 -2.9778 -2.9731 -0.5634 -0.5502 -0.4675 -0.4545 0.5615 0.5677 0.6471 0.6511 1.9235 1.9254 2.3642 2.3648 2.6163 2.6173 2.7631 2.7702 12.6442 12.6505 12.9529 12.9562 12.9894 12.9970 13.8369 13.8419 k =-0.0976 0.1053 0.7356 ( 2310 PWs) bands (ev): -17.3842 -17.3842 -16.4102 -16.4082 -15.0758 -15.0755 -15.0150 -15.0122 -5.8959 -5.8951 -5.6012 -5.5969 -3.0733 -3.0668 -2.9861 -2.9810 -0.5708 -0.5576 -0.4657 -0.4526 0.5634 0.5700 0.6475 0.6518 1.9229 1.9251 2.3695 2.3704 2.5958 2.5965 2.7588 2.7662 12.6352 12.6417 12.9462 12.9492 12.9923 13.0002 13.8343 13.8397 k =-0.1073 0.1158 0.7356 ( 2310 PWs) bands (ev): -17.3844 -17.3843 -16.4093 -16.4071 -15.0767 -15.0765 -15.0173 -15.0142 -5.8833 -5.8825 -5.5894 -5.5848 -3.0796 -3.0724 -2.9951 -2.9895 -0.5780 -0.5647 -0.4639 -0.4509 0.5654 0.5724 0.6478 0.6525 1.9218 1.9241 2.3735 2.3752 2.5746 2.5763 2.7539 2.7615 12.6253 12.6319 12.9340 12.9386 12.9998 13.0081 13.8308 13.8365 k =-0.1171 0.1264 0.7356 ( 2310 PWs) bands (ev): -17.3846 -17.3845 -16.4084 -16.4060 -15.0777 -15.0774 -15.0198 -15.0165 -5.8698 -5.8689 -5.5768 -5.5718 -3.0863 -3.0785 -3.0047 -2.9986 -0.5848 -0.5715 -0.4622 -0.4491 0.5674 0.5749 0.6480 0.6529 1.9199 1.9225 2.3752 2.3783 2.5541 2.5574 2.7484 2.7564 12.6147 12.6213 12.9194 12.9253 13.0103 13.0188 13.8262 13.8322 k =-0.1268 0.1369 0.7356 ( 2306 PWs) bands (ev): -17.3848 -17.3847 -16.4073 -16.4048 -15.0787 -15.0784 -15.0224 -15.0189 -5.8555 -5.8545 -5.5634 -5.5580 -3.0934 -3.0851 -3.0147 -3.0081 -0.5912 -0.5778 -0.4604 -0.4473 0.5695 0.5774 0.6481 0.6533 1.9171 1.9199 2.3731 2.3779 2.5360 2.5413 2.7426 2.7509 12.6036 12.6101 12.9033 12.9101 13.0229 13.0315 13.8204 13.8267 k =-0.1366 0.1474 0.7356 ( 2302 PWs) bands (ev): -17.3851 -17.3850 -16.4063 -16.4036 -15.0798 -15.0794 -15.0251 -15.0214 -5.8404 -5.8393 -5.5492 -5.5434 -3.1009 -3.0920 -3.0250 -3.0181 -0.5969 -0.5835 -0.4585 -0.4454 0.5717 0.5798 0.6480 0.6534 1.9132 1.9162 2.3654 2.3720 2.5223 2.5296 2.7367 2.7453 12.5921 12.5985 12.8863 12.8937 13.0370 13.0457 13.8134 13.8198 k =-0.1464 0.1579 0.7356 ( 2302 PWs) bands (ev): -17.3853 -17.3852 -16.4052 -16.4023 -15.0808 -15.0805 -15.0279 -15.0240 -5.8246 -5.8235 -5.5343 -5.5282 -3.1087 -3.0993 -3.0357 -3.0283 -0.6021 -0.5886 -0.4563 -0.4432 0.5738 0.5822 0.6477 0.6533 1.9080 1.9112 2.3508 2.3588 2.5147 2.5237 2.7308 2.7397 12.5804 12.5867 12.8684 12.8764 13.0523 13.0610 13.8050 13.8117 k =-0.1561 0.1685 0.7356 ( 2306 PWs) bands (ev): -17.3856 -17.3855 -16.4040 -16.4010 -15.0819 -15.0815 -15.0308 -15.0267 -5.8083 -5.8071 -5.5189 -5.5125 -3.1167 -3.1069 -3.0465 -3.0389 -0.6065 -0.5929 -0.4538 -0.4406 0.5758 0.5845 0.6472 0.6530 1.9012 1.9047 2.3293 2.3379 2.5136 2.5233 2.7252 2.7344 12.5686 12.5749 12.8500 12.8584 13.0686 13.0772 13.7952 13.8021 k =-0.1659 0.1790 0.7356 ( 2302 PWs) bands (ev): -17.3860 -17.3859 -16.4028 -16.3997 -15.0830 -15.0826 -15.0337 -15.0295 -5.7915 -5.7902 -5.5030 -5.4962 -3.1249 -3.1147 -3.0574 -3.0495 -0.6100 -0.5964 -0.4509 -0.4377 0.5778 0.5867 0.6465 0.6524 1.8927 1.8965 2.3021 2.3108 2.5176 2.5276 2.7200 2.7295 12.5571 12.5632 12.8312 12.8400 13.0857 13.0941 13.7840 13.7910 k =-0.1756 0.1895 0.7356 ( 2306 PWs) bands (ev): -17.3863 -17.3862 -16.4016 -16.3984 -15.0840 -15.0836 -15.0367 -15.0324 -5.7743 -5.7729 -5.4867 -5.4796 -3.1333 -3.1228 -3.0684 -3.0603 -0.6126 -0.5990 -0.4474 -0.4342 0.5797 0.5888 0.6456 0.6516 1.8823 1.8863 2.2704 2.2789 2.5252 2.5351 2.7154 2.7252 12.5458 12.5518 12.8123 12.8213 13.1032 13.1114 13.7714 13.7786 k =-0.1854 0.2001 0.7356 ( 2302 PWs) bands (ev): -17.3867 -17.3866 -16.4004 -16.3971 -15.0851 -15.0846 -15.0398 -15.0353 -5.7568 -5.7553 -5.4700 -5.4627 -3.1417 -3.1310 -3.0793 -3.0710 -0.6143 -0.6007 -0.4433 -0.4301 0.5815 0.5907 0.6446 0.6506 1.8699 1.8741 2.2352 2.2434 2.5351 2.5449 2.7117 2.7216 12.5350 12.5409 12.7933 12.8026 13.1210 13.1291 13.7574 13.7647 k =-0.1951 0.2106 0.7356 ( 2302 PWs) bands (ev): -17.3871 -17.3870 -16.3992 -16.3958 -15.0861 -15.0856 -15.0428 -15.0382 -5.7391 -5.7376 -5.4531 -5.4455 -3.1502 -3.1393 -3.0900 -3.0816 -0.6148 -0.6012 -0.4385 -0.4254 0.5830 0.5924 0.6432 0.6494 1.8552 1.8596 2.1973 2.2051 2.5467 2.5562 2.7088 2.7190 12.5248 12.5306 12.7746 12.7841 13.1389 13.1468 13.7421 13.7495 k =-0.2049 0.2211 0.7356 ( 2306 PWs) bands (ev): -17.3876 -17.3875 -16.3980 -16.3945 -15.0871 -15.0866 -15.0458 -15.0412 -5.7213 -5.7198 -5.4361 -5.4282 -3.1586 -3.1476 -3.1004 -3.0921 -0.6142 -0.6006 -0.4330 -0.4198 0.5844 0.5939 0.6417 0.6479 1.8381 1.8426 2.1570 2.1645 2.5594 2.5687 2.7071 2.7173 12.5154 12.5211 12.7561 12.7658 13.1566 13.1643 13.7253 13.7329 k =-0.2147 0.2317 0.7356 ( 2298 PWs) bands (ev): -17.3881 -17.3880 -16.3968 -16.3932 -15.0880 -15.0875 -15.0488 -15.0441 -5.7036 -5.7019 -5.4190 -5.4109 -3.1668 -3.1559 -3.1106 -3.1024 -0.6124 -0.5988 -0.4265 -0.4134 0.5856 0.5951 0.6401 0.6462 1.8186 1.8233 2.1147 2.1220 2.5729 2.5819 2.7064 2.7168 12.5068 12.5125 12.7382 12.7480 13.1740 13.1815 13.7074 13.7150 k =-0.2147 0.2317 0.7356 ( 2298 PWs) bands (ev): -17.3881 -17.3880 -16.3968 -16.3932 -15.0880 -15.0875 -15.0488 -15.0441 -5.7036 -5.7019 -5.4190 -5.4109 -3.1668 -3.1559 -3.1106 -3.1024 -0.6124 -0.5988 -0.4265 -0.4134 0.5856 0.5951 0.6401 0.6462 1.8186 1.8233 2.1147 2.1220 2.5729 2.5819 2.7064 2.7168 12.5068 12.5125 12.7382 12.7480 13.1740 13.1815 13.7074 13.7150 k =-0.2214 0.2390 0.7256 ( 2296 PWs) bands (ev): -17.3890 -17.3889 -16.3954 -16.3918 -15.0863 -15.0857 -15.0531 -15.0483 -5.6981 -5.6965 -5.3998 -5.3916 -3.1614 -3.1514 -3.1288 -3.1218 -0.6245 -0.6113 -0.4053 -0.3923 0.5989 0.6066 0.6260 0.6319 1.7966 1.8015 2.0931 2.1003 2.5830 2.5924 2.7044 2.7151 12.4991 12.5049 12.7150 12.7245 13.1860 13.1933 13.7068 13.7150 k =-0.2282 0.2463 0.7156 ( 2296 PWs) bands (ev): -17.3909 -17.3909 -16.3928 -16.3892 -15.0844 -15.0837 -15.0571 -15.0525 -5.7003 -5.6986 -5.3732 -5.3651 -3.1614 -3.1588 -3.1377 -3.1350 -0.6360 -0.6233 -0.3826 -0.3699 0.6034 0.6096 0.6190 0.6299 1.7738 1.7788 2.0704 2.0775 2.5921 2.6021 2.7034 2.7144 12.4879 12.4940 12.6945 12.7034 13.1990 13.2061 13.7074 13.7161 k =-0.2350 0.2536 0.7057 ( 2298 PWs) bands (ev): -17.3938 -17.3937 -16.3892 -16.3856 -15.0825 -15.0816 -15.0610 -15.0565 -5.7082 -5.7063 -5.3415 -5.3335 -3.1792 -3.1743 -3.1395 -3.1309 -0.6467 -0.6346 -0.3590 -0.3465 0.5900 0.5964 0.6325 0.6434 1.7503 1.7555 2.0468 2.0538 2.6001 2.6106 2.7034 2.7147 12.4733 12.4798 12.6771 12.6855 13.2126 13.2196 13.7089 13.7181 k =-0.2418 0.2610 0.6957 ( 2300 PWs) bands (ev): -17.3974 -17.3973 -16.3849 -16.3812 -15.0807 -15.0794 -15.0645 -15.0602 -5.7197 -5.7177 -5.3065 -5.2987 -3.2012 -3.1952 -3.1349 -3.1249 -0.6565 -0.6449 -0.3345 -0.3223 0.5746 0.5808 0.6493 0.6597 1.7265 1.7317 2.0224 2.0293 2.6067 2.6177 2.7045 2.7159 12.4555 12.4625 12.6629 12.6709 13.2267 13.2335 13.7112 13.7208 k =-0.2486 0.2683 0.6857 ( 2302 PWs) bands (ev): -17.4016 -17.4016 -16.3799 -16.3762 -15.0793 -15.0771 -15.0674 -15.0636 -5.7335 -5.7313 -5.2697 -5.2620 -3.2239 -3.2178 -3.1292 -3.1187 -0.6653 -0.6542 -0.3094 -0.2976 0.5588 0.5647 0.6672 0.6772 1.7026 1.7078 1.9973 2.0042 2.6119 2.6233 2.7067 2.7181 12.4352 12.4428 12.6518 12.6595 13.2411 13.2476 13.7140 13.7238 k =-0.2554 0.2756 0.6757 ( 2300 PWs) bands (ev): -17.4063 -17.4062 -16.3744 -16.3707 -15.0791 -15.0753 -15.0693 -15.0659 -5.7486 -5.7461 -5.2322 -5.2246 -3.2469 -3.2409 -3.1233 -3.1125 -0.6732 -0.6626 -0.2838 -0.2724 0.5428 0.5484 0.6858 0.6955 1.6788 1.6840 1.9718 1.9787 2.6159 2.6275 2.7099 2.7210 12.4134 12.4214 12.6433 12.6507 13.2556 13.2618 13.7170 13.7271 k =-0.2622 0.2830 0.6657 ( 2297 PWs) bands (ev): -17.4113 -17.4113 -16.3685 -16.3649 -15.0806 -15.0752 -15.0694 -15.0661 -5.7642 -5.7616 -5.1947 -5.1872 -3.2701 -3.2643 -3.1174 -3.1064 -0.6801 -0.6700 -0.2579 -0.2469 0.5266 0.5318 0.7050 0.7145 1.6553 1.6606 1.9459 1.9527 2.6188 2.6305 2.7138 2.7244 12.3908 12.3992 12.6368 12.6441 13.2700 13.2760 13.7201 13.7303 k =-0.2690 0.2903 0.6557 ( 2299 PWs) bands (ev): -17.4165 -17.4165 -16.3625 -16.3589 -15.0831 -15.0775 -15.0676 -15.0646 -5.7799 -5.7772 -5.1577 -5.1503 -3.2931 -3.2877 -3.1117 -3.1005 -0.6861 -0.6764 -0.2318 -0.2212 0.5102 0.5150 0.7246 0.7339 1.6325 1.6377 1.9197 1.9266 2.6209 2.6325 2.7181 2.7281 12.3681 12.3768 12.6319 12.6392 13.2843 13.2899 13.7229 13.7333 k =-0.2758 0.2976 0.6457 ( 2299 PWs) bands (ev): -17.4217 -17.4217 -16.3565 -16.3528 -15.0860 -15.0804 -15.0650 -15.0623 -5.7954 -5.7926 -5.1218 -5.1144 -3.3159 -3.3108 -3.1061 -3.0948 -0.6912 -0.6819 -0.2058 -0.1956 0.4936 0.4980 0.7445 0.7537 1.6106 1.6157 1.8936 1.9004 2.6223 2.6336 2.7226 2.7319 12.3460 12.3549 12.6284 12.6357 13.2982 13.3036 13.7254 13.7358 k =-0.2826 0.3050 0.6357 ( 2295 PWs) bands (ev): -17.4270 -17.4269 -16.3505 -16.3468 -15.0889 -15.0834 -15.0623 -15.0597 -5.8103 -5.8074 -5.0872 -5.0799 -3.3381 -3.3334 -3.1007 -3.0894 -0.6955 -0.6866 -0.1798 -0.1702 0.4768 0.4808 0.7645 0.7735 1.5899 1.5949 1.8675 1.8744 2.6231 2.6343 2.7271 2.7356 12.3250 12.3340 12.6259 12.6333 13.3118 13.3170 13.7272 13.7376 k =-0.2894 0.3123 0.6257 ( 2296 PWs) bands (ev): -17.4321 -17.4320 -16.3446 -16.3411 -15.0917 -15.0864 -15.0596 -15.0570 -5.8244 -5.8214 -5.0542 -5.0471 -3.3597 -3.3554 -3.0956 -3.0842 -0.6989 -0.6903 -0.1543 -0.1452 0.4600 0.4635 0.7843 0.7932 1.5705 1.5754 1.8417 1.8486 2.6236 2.6345 2.7314 2.7391 12.3052 12.3144 12.6242 12.6317 13.3250 13.3299 13.7281 13.7385 k =-0.2962 0.3196 0.6157 ( 2296 PWs) bands (ev): -17.4369 -17.4369 -16.3391 -16.3355 -15.0945 -15.0893 -15.0569 -15.0542 -5.8376 -5.8346 -5.0234 -5.0163 -3.3802 -3.3764 -3.0907 -3.0793 -0.7015 -0.6933 -0.1294 -0.1209 0.4431 0.4461 0.8039 0.8127 1.5528 1.5575 1.8163 1.8233 2.6239 2.6345 2.7353 2.7423 12.2872 12.2965 12.6233 12.6310 13.3377 13.3423 13.7280 13.7384 k =-0.3030 0.3270 0.6057 ( 2294 PWs) bands (ev): -17.4415 -17.4414 -16.3339 -16.3304 -15.0971 -15.0920 -15.0543 -15.0515 -5.8497 -5.8466 -4.9948 -4.9879 -3.3996 -3.3963 -3.0862 -3.0747 -0.7033 -0.6954 -0.1055 -0.0976 0.4265 0.4288 0.8229 0.8317 1.5370 1.5415 1.7917 1.7987 2.6240 2.6343 2.7389 2.7452 12.2710 12.2803 12.6231 12.6309 13.3498 13.3542 13.7267 13.7371 k =-0.3098 0.3343 0.5957 ( 2294 PWs) bands (ev): -17.4456 -17.4456 -16.3292 -16.3257 -15.0996 -15.0946 -15.0517 -15.0488 -5.8606 -5.8575 -4.9689 -4.9621 -3.4175 -3.4147 -3.0819 -3.0704 -0.7044 -0.6968 -0.0830 -0.0758 0.4102 0.4118 0.8412 0.8499 1.5232 1.5275 1.7679 1.7750 2.6240 2.6340 2.7421 2.7476 12.2569 12.2663 12.6235 12.6314 13.3615 13.3656 13.7240 13.7343 k =-0.3166 0.3416 0.5857 ( 2298 PWs) bands (ev): -17.4494 -17.4493 -16.3250 -16.3214 -15.1018 -15.0970 -15.0494 -15.0463 -5.8701 -5.8670 -4.9459 -4.9392 -3.4337 -3.4315 -3.0780 -3.0665 -0.7048 -0.6975 -0.0623 -0.0559 0.3948 0.3954 0.8584 0.8670 1.5117 1.5159 1.7452 1.7525 2.6239 2.6336 2.7449 2.7497 12.2449 12.2543 12.6244 12.6324 13.3725 13.3764 13.7199 13.7301 k =-0.3234 0.3490 0.5757 ( 2291 PWs) bands (ev): -17.4526 -17.4526 -16.3213 -16.3178 -15.1040 -15.0992 -15.0471 -15.0439 -5.8783 -5.8751 -4.9261 -4.9195 -3.4479 -3.4463 -3.0744 -3.0630 -0.7046 -0.6974 -0.0440 -0.0386 0.3802 0.3805 0.8742 0.8829 1.5027 1.5067 1.7240 1.7313 2.6238 2.6333 2.7473 2.7514 12.2352 12.2447 12.6258 12.6339 13.3831 13.3867 13.7142 13.7243 k =-0.3302 0.3563 0.5657 ( 2293 PWs) bands (ev): -17.4553 -17.4553 -16.3182 -16.3147 -15.1059 -15.1013 -15.0451 -15.0418 -5.8849 -5.8818 -4.9097 -4.9032 -3.4601 -3.4588 -3.0712 -3.0598 -0.7036 -0.6966 -0.0289 -0.0245 0.3667 0.3682 0.8885 0.8970 1.4964 1.5002 1.7044 1.7118 2.6237 2.6329 2.7492 2.7527 12.2279 12.2373 12.6276 12.6358 13.3931 13.3964 13.7067 13.7168 k =-0.3369 0.3636 0.5557 ( 2292 PWs) bands (ev): -17.4575 -17.4574 -16.3157 -16.3123 -15.1076 -15.1032 -15.0433 -15.0398 -5.8901 -5.8869 -4.8970 -4.8906 -3.4700 -3.4687 -3.0684 -3.0570 -0.7020 -0.6952 -0.0178 -0.0144 0.3556 0.3583 0.9008 0.9093 1.4928 1.4965 1.6867 1.6943 2.6236 2.6325 2.7508 2.7537 12.2229 12.2323 12.6298 12.6382 13.4026 13.4057 13.6976 13.7076 k =-0.3437 0.3710 0.5457 ( 2291 PWs) bands (ev): -17.4590 -17.4590 -16.3140 -16.3105 -15.1092 -15.1049 -15.0416 -15.0380 -5.8936 -5.8904 -4.8881 -4.8818 -3.4776 -3.4759 -3.0660 -3.0546 -0.6998 -0.6931 -0.0114 -0.0090 0.3476 0.3516 0.9109 0.9193 1.4921 1.4957 1.6713 1.6791 2.6235 2.6322 2.7519 2.7544 12.2203 12.2297 12.6324 12.6409 13.4116 13.4145 13.6866 13.6967 k =-0.3505 0.3783 0.5357 ( 2287 PWs) bands (ev): -17.4600 -17.4599 -16.3128 -16.3093 -15.1105 -15.1064 -15.0403 -15.0365 -5.8955 -5.8923 -4.8833 -4.8770 -3.4826 -3.4803 -3.0639 -3.0526 -0.6970 -0.6904 -0.0105 -0.0086 0.3432 0.3486 0.9184 0.9267 1.4943 1.4978 1.6585 1.6663 2.6235 2.6319 2.7527 2.7548 12.2201 12.2294 12.6354 12.6440 13.4202 13.4229 13.6738 13.6839 k =-0.3573 0.3856 0.5257 ( 2285 PWs) bands (ev): -17.4603 -17.4603 -16.3124 -16.3089 -15.1117 -15.1077 -15.0391 -15.0352 -5.8958 -5.8926 -4.8824 -4.8763 -3.4849 -3.4819 -3.0623 -3.0511 -0.6935 -0.6871 -0.0154 -0.0134 0.3427 0.3493 0.9233 0.9315 1.4995 1.5030 1.6483 1.6564 2.6235 2.6317 2.7530 2.7549 12.2222 12.2315 12.6388 12.6474 13.4284 13.4308 13.6593 13.6695 k =-0.3573 0.3856 0.5257 ( 2285 PWs) bands (ev): -17.4603 -17.4603 -16.3124 -16.3089 -15.1117 -15.1077 -15.0391 -15.0352 -5.8958 -5.8926 -4.8824 -4.8763 -3.4849 -3.4819 -3.0623 -3.0511 -0.6935 -0.6871 -0.0154 -0.0134 0.3427 0.3493 0.9233 0.9315 1.4995 1.5030 1.6483 1.6564 2.6235 2.6317 2.7530 2.7549 12.2222 12.2315 12.6388 12.6474 13.4284 13.4308 13.6593 13.6695 k =-0.3505 0.3782 0.5156 ( 2287 PWs) bands (ev): -17.4717 -17.4717 -16.2994 -16.2958 -15.1114 -15.1074 -15.0340 -15.0300 -5.9428 -5.9396 -4.8545 -4.8482 -3.5079 -3.5047 -3.0532 -3.0418 -0.7112 -0.7046 -0.0310 -0.0293 0.3702 0.3766 0.9326 0.9409 1.5243 1.5277 1.7048 1.7127 2.5989 2.6073 2.7437 2.7456 12.1931 12.2026 12.6437 12.6522 13.4507 13.4535 13.6903 13.7007 k =-0.3436 0.3708 0.5055 ( 2299 PWs) bands (ev): -17.4844 -17.4844 -16.2849 -16.2813 -15.1109 -15.1068 -15.0288 -15.0245 -5.9910 -5.9878 -4.8264 -4.8201 -3.5313 -3.5280 -3.0447 -3.0331 -0.7266 -0.7200 -0.0444 -0.0429 0.3986 0.4048 0.9420 0.9506 1.5471 1.5505 1.7602 1.7679 2.5735 2.5820 2.7343 2.7362 12.1646 12.1744 12.6492 12.6576 13.4716 13.4748 13.7200 13.7306 k =-0.3367 0.3634 0.4954 ( 2299 PWs) bands (ev): -17.4983 -17.4983 -16.2688 -16.2652 -15.1101 -15.1060 -15.0233 -15.0189 -6.0403 -6.0371 -4.7985 -4.7920 -3.5551 -3.5516 -3.0366 -3.0249 -0.7397 -0.7330 -0.0554 -0.0541 0.4278 0.4337 0.9515 0.9603 1.5679 1.5713 1.8141 1.8217 2.5476 2.5563 2.7252 2.7271 12.1371 12.1471 12.6552 12.6636 13.4906 13.4942 13.7481 13.7590 k =-0.3298 0.3560 0.4853 ( 2297 PWs) bands (ev): -17.5135 -17.5134 -16.2513 -16.2476 -15.1091 -15.1049 -15.0177 -15.0132 -6.0905 -6.0873 -4.7707 -4.7642 -3.5792 -3.5756 -3.0291 -3.0173 -0.7507 -0.7439 -0.0638 -0.0627 0.4576 0.4633 0.9611 0.9701 1.5867 1.5902 1.8662 1.8737 2.5214 2.5302 2.7162 2.7181 12.1104 12.1207 12.6618 12.6701 13.5072 13.5113 13.7745 13.7856 k =-0.3230 0.3485 0.4752 ( 2305 PWs) bands (ev): -17.5298 -17.5297 -16.2322 -16.2285 -15.1078 -15.1036 -15.0119 -15.0073 -6.1415 -6.1384 -4.7434 -4.7368 -3.6036 -3.5998 -3.0223 -3.0105 -0.7596 -0.7527 -0.0695 -0.0686 0.4879 0.4935 0.9706 0.9799 1.6034 1.6070 1.9163 1.9237 2.4952 2.5040 2.7076 2.7094 12.0847 12.0953 12.6689 12.6770 13.5210 13.5255 13.7989 13.8101 k =-0.3161 0.3411 0.4651 ( 2303 PWs) bands (ev): -17.5473 -17.5472 -16.2116 -16.2080 -15.1063 -15.1021 -15.0060 -15.0012 -6.1932 -6.1902 -4.7165 -4.7098 -3.6281 -3.6242 -3.0163 -3.0043 -0.7665 -0.7595 -0.0724 -0.0717 0.5188 0.5242 0.9802 0.9897 1.6180 1.6217 1.9639 1.9711 2.4694 2.4782 2.6993 2.7011 12.0600 12.0709 12.6763 12.6843 13.5313 13.5363 13.8211 13.8324 k =-0.3092 0.3337 0.4550 ( 2299 PWs) bands (ev): -17.5659 -17.5658 -16.1896 -16.1859 -15.1045 -15.1003 -14.9999 -14.9951 -6.2456 -6.2426 -4.6902 -4.6835 -3.6527 -3.6487 -3.0110 -2.9990 -0.7715 -0.7643 -0.0722 -0.0716 0.5500 0.5553 0.9896 0.9994 1.6305 1.6343 2.0087 2.0156 2.4446 2.4532 2.6916 2.6933 12.0364 12.0476 12.6841 12.6919 13.5376 13.5430 13.8408 13.8521 k =-0.3024 0.3263 0.4448 ( 2297 PWs) bands (ev): -17.5854 -17.5853 -16.1661 -16.1624 -15.1025 -15.0983 -14.9937 -14.9888 -6.2985 -6.2955 -4.6646 -4.6579 -3.6774 -3.6733 -3.0065 -2.9946 -0.7747 -0.7674 -0.0689 -0.0684 0.5814 0.5866 0.9989 1.0089 1.6408 1.6448 2.0497 2.0561 2.4217 2.4298 2.6844 2.6861 12.0138 12.0252 12.6922 12.6999 13.5394 13.5452 13.8578 13.8690 k =-0.2955 0.3189 0.4347 ( 2293 PWs) bands (ev): -17.6060 -17.6059 -16.1413 -16.1376 -15.1003 -15.0960 -14.9874 -14.9824 -6.3518 -6.3489 -4.6398 -4.6331 -3.7020 -3.6978 -3.0030 -2.9910 -0.7764 -0.7689 -0.0624 -0.0619 0.6130 0.6181 1.0080 1.0183 1.6489 1.6531 2.0860 2.0916 2.4017 2.4091 2.6780 2.6796 11.9922 12.0038 12.7006 12.7081 13.5361 13.5421 13.8719 13.8830 k =-0.2886 0.3115 0.4246 ( 2295 PWs) bands (ev): -17.6274 -17.6273 -16.1151 -16.1115 -15.0979 -15.0936 -14.9809 -14.9759 -6.4054 -6.4026 -4.6159 -4.6091 -3.7265 -3.7222 -3.0004 -2.9885 -0.7765 -0.7690 -0.0525 -0.0520 0.6446 0.6497 1.0168 1.0275 1.6548 1.6592 2.1159 2.1203 2.3865 2.3926 2.6724 2.6739 11.9715 11.9833 12.7092 12.7166 13.5271 13.5333 13.8831 13.8941 k =-0.2817 0.3041 0.4145 ( 2291 PWs) bands (ev): -17.6496 -17.6494 -16.0877 -16.0841 -15.0952 -15.0910 -14.9744 -14.9693 -6.4593 -6.4566 -4.5928 -4.5860 -3.7509 -3.7465 -2.9989 -2.9869 -0.7754 -0.7677 -0.0392 -0.0385 0.6759 0.6810 1.0254 1.0365 1.6586 1.6632 2.1375 2.1401 2.3782 2.3825 2.6678 2.6691 11.9515 11.9636 12.7182 12.7253 13.5118 13.5181 13.8914 13.9022 k =-0.2749 0.2966 0.4044 ( 2303 PWs) bands (ev): -17.6724 -17.6723 -16.0591 -16.0555 -15.0924 -15.0882 -14.9678 -14.9626 -6.5133 -6.5108 -4.5706 -4.5639 -3.7751 -3.7706 -2.9984 -2.9865 -0.7730 -0.7653 -0.0224 -0.0215 0.7068 0.7120 1.0338 1.0454 1.6602 1.6651 2.1485 2.1497 2.3785 2.3805 2.6643 2.6654 11.9323 11.9445 12.7274 12.7343 13.4898 13.4961 13.8972 13.9075 k =-0.2680 0.2892 0.3943 ( 2309 PWs) bands (ev): -17.6959 -17.6958 -16.0294 -16.0258 -15.0895 -15.0853 -14.9611 -14.9559 -6.5675 -6.5650 -4.5493 -4.5427 -3.7990 -3.7944 -2.9990 -2.9871 -0.7697 -0.7618 -0.0020 -0.0010 0.7371 0.7424 1.0421 1.0541 1.6599 1.6650 2.1476 2.1504 2.3865 2.3873 2.6621 2.6630 11.9135 11.9259 12.7369 12.7436 13.4607 13.4670 13.9006 13.9106 k =-0.2611 0.2818 0.3842 ( 2309 PWs) bands (ev): -17.7199 -17.7198 -15.9987 -15.9951 -15.0863 -15.0822 -14.9544 -14.9491 -6.6216 -6.6193 -4.5290 -4.5224 -3.8225 -3.8178 -3.0007 -2.9889 -0.7654 -0.7574 0.0220 0.0230 0.7662 0.7718 1.0504 1.0629 1.6578 1.6631 2.1382 2.1428 2.3995 2.4016 2.6614 2.6621 11.8950 11.9075 12.7468 12.7532 13.4244 13.4306 13.9022 13.9117 k =-0.2543 0.2744 0.3741 ( 2309 PWs) bands (ev): -17.7443 -17.7442 -15.9670 -15.9635 -15.0831 -15.0790 -14.9476 -14.9423 -6.6757 -6.6735 -4.5096 -4.5030 -3.8457 -3.8409 -3.0036 -2.9919 -0.7603 -0.7523 0.0494 0.0506 0.7939 0.7997 1.0589 1.0721 1.6540 1.6595 2.1236 2.1293 2.4159 2.4191 2.6623 2.6628 11.8766 11.8891 12.7570 12.7630 13.3810 13.3870 13.9024 13.9114 k =-0.2474 0.2670 0.3640 ( 2309 PWs) bands (ev): -17.7691 -17.7689 -15.9344 -15.9310 -15.0797 -15.0756 -14.9408 -14.9355 -6.7296 -6.7275 -4.4911 -4.4846 -3.8684 -3.8635 -3.0077 -2.9961 -0.7544 -0.7464 0.0803 0.0815 0.8196 0.8257 1.0682 1.0819 1.6487 1.6544 2.1059 2.1124 2.4336 2.4372 2.6647 2.6654 11.8579 11.8704 12.7676 12.7731 13.3308 13.3369 13.9015 13.9100 k =-0.2405 0.2596 0.3539 ( 2313 PWs) bands (ev): -17.7941 -17.7939 -15.9011 -15.8977 -15.0762 -15.0722 -14.9339 -14.9287 -6.7834 -6.7814 -4.4736 -4.4671 -3.8906 -3.8856 -3.0130 -3.0015 -0.7479 -0.7398 0.1144 0.1157 0.8426 0.8490 1.0787 1.0930 1.6422 1.6481 2.0865 2.0934 2.4509 2.4546 2.6688 2.6699 11.8388 11.8512 12.7784 12.7832 13.2748 13.2809 13.8998 13.9079 k =-0.2336 0.2521 0.3437 ( 2305 PWs) bands (ev): -17.8192 -17.8191 -15.8671 -15.8637 -15.0727 -15.0687 -14.9271 -14.9219 -6.8368 -6.8349 -4.4568 -4.4504 -3.9122 -3.9072 -3.0195 -3.0082 -0.7407 -0.7327 0.1517 0.1530 0.8621 0.8688 1.0911 1.1058 1.6347 1.6408 2.0663 2.0735 2.4669 2.4705 2.6745 2.6761 11.8188 11.8310 12.7891 12.7931 13.2140 13.2204 13.8978 13.9054 k =-0.2268 0.2447 0.3336 ( 2313 PWs) bands (ev): -17.8445 -17.8444 -15.8325 -15.8292 -15.0691 -15.0651 -14.9202 -14.9151 -6.8899 -6.8881 -4.4408 -4.4346 -3.9332 -3.9282 -3.0273 -3.0161 -0.7330 -0.7250 0.1919 0.1933 0.8777 0.8844 1.1061 1.1208 1.6265 1.6328 2.0457 2.0530 2.4812 2.4845 2.6816 2.6839 11.7978 11.8097 12.7990 12.8017 13.1503 13.1573 13.8954 13.9026 k =-0.2199 0.2373 0.3235 ( 2319 PWs) bands (ev): -17.8698 -17.8696 -15.7974 -15.7941 -15.0654 -15.0615 -14.9134 -14.9083 -6.9425 -6.9409 -4.4257 -4.4195 -3.9536 -3.9485 -3.0364 -3.0253 -0.7247 -0.7168 0.2349 0.2362 0.8887 0.8952 1.1240 1.1386 1.6180 1.6243 2.0251 2.0325 2.4938 2.4966 2.6900 2.6928 11.7753 11.7868 12.8057 12.8075 13.0864 13.0947 13.8927 13.8996 k =-0.2130 0.2299 0.3134 ( 2323 PWs) bands (ev): -17.8950 -17.8948 -15.7619 -15.7587 -15.0617 -15.0579 -14.9066 -14.9015 -6.9947 -6.9932 -4.4112 -4.4052 -3.9733 -3.9681 -3.0466 -3.0358 -0.7159 -0.7081 0.2804 0.2817 0.8951 0.9011 1.1449 1.1590 1.6092 1.6156 2.0046 2.0119 2.5047 2.5072 2.6990 2.7025 11.7510 11.7621 12.8033 12.8074 13.0279 13.0385 13.8900 13.8966 k =-0.2061 0.2225 0.3033 ( 2323 PWs) bands (ev): -17.9200 -17.9199 -15.7260 -15.7229 -15.0580 -15.0543 -14.8999 -14.8949 -7.0462 -7.0448 -4.3974 -4.3915 -3.9922 -3.9870 -3.0581 -3.0474 -0.7065 -0.6988 0.3281 0.3294 0.8971 0.9026 1.1685 1.1820 1.6005 1.6069 1.9842 1.9915 2.5143 2.5165 2.7084 2.7124 11.7246 11.7352 12.7838 12.7919 12.9849 12.9983 13.8872 13.8935 k =-0.1993 0.2151 0.2932 ( 2315 PWs) bands (ev): -17.9449 -17.9447 -15.6899 -15.6868 -15.0542 -15.0506 -14.8932 -14.8883 -7.0972 -7.0959 -4.3842 -4.3785 -4.0104 -4.0051 -3.0708 -3.0603 -0.6967 -0.6891 0.3779 0.3791 0.8952 0.9000 1.1942 1.2070 1.5919 1.5984 1.9641 1.9713 2.5230 2.5249 2.7178 2.7221 11.6959 11.7058 12.7415 12.7518 12.9669 12.9813 13.8843 13.8904 k =-0.1924 0.2076 0.2831 ( 2315 PWs) bands (ev): -17.9694 -17.9693 -15.6537 -15.6507 -15.0505 -15.0470 -14.8865 -14.8817 -7.1474 -7.1462 -4.3716 -4.3660 -4.0277 -4.0224 -3.0846 -3.0743 -0.6864 -0.6789 0.4293 0.4305 0.8898 0.8941 1.2215 1.2337 1.5837 1.5901 1.9441 1.9513 2.5310 2.5326 2.7266 2.7313 11.6646 11.6737 12.6812 12.6919 12.9701 12.9838 13.8813 13.8872 k =-0.1855 0.2002 0.2730 ( 2315 PWs) bands (ev): -17.9936 -17.9935 -15.6175 -15.6145 -15.0468 -15.0434 -14.8800 -14.8753 -7.1968 -7.1957 -4.3596 -4.3541 -4.0442 -4.0389 -3.0996 -3.0895 -0.6756 -0.6683 0.4822 0.4833 0.8816 0.8854 1.2499 1.2615 1.5759 1.5822 1.9245 1.9315 2.5384 2.5399 2.7347 2.7397 11.6304 11.6388 12.6117 12.6222 12.9853 12.9977 13.8783 13.8840 k =-0.1787 0.1928 0.2629 ( 2307 PWs) bands (ev): -18.0174 -18.0173 -15.5813 -15.5784 -15.0431 -15.0398 -14.8736 -14.8690 -7.2454 -7.2444 -4.3480 -4.3427 -4.0599 -4.0546 -3.1156 -3.1057 -0.6644 -0.6572 0.5363 0.5372 0.8711 0.8744 1.2790 1.2901 1.5686 1.5747 1.9051 1.9120 2.5457 2.5470 2.7419 2.7470 11.5932 11.6007 12.5384 12.5488 13.0072 13.0185 13.8751 13.8806 k =-0.1718 0.1854 0.2528 ( 2309 PWs) bands (ev): -18.0408 -18.0407 -15.5453 -15.5425 -15.0395 -15.0363 -14.8673 -14.8628 -7.2930 -7.2921 -4.3369 -4.3318 -4.0746 -4.0693 -3.1326 -3.1229 -0.6527 -0.6458 0.5912 0.5920 0.8587 0.8617 1.3085 1.3191 1.5617 1.5677 1.8860 1.8928 2.5527 2.5540 2.7480 2.7532 11.5529 11.5595 12.4642 12.4746 13.0334 13.0437 13.8717 13.8771 k =-0.1649 0.1780 0.2426 ( 2317 PWs) bands (ev): -18.0636 -18.0636 -15.5095 -15.5068 -15.0360 -15.0329 -14.8611 -14.8568 -7.3396 -7.3389 -4.3262 -4.3213 -4.0884 -4.0831 -3.1506 -3.1411 -0.6407 -0.6340 0.6466 0.6474 0.8449 0.8475 1.3380 1.3483 1.5552 1.5610 1.8672 1.8739 2.5598 2.5610 2.7528 2.7581 11.5094 11.5152 12.3909 12.4014 13.0627 13.0723 13.8682 13.8735 k =-0.1580 0.1706 0.2325 ( 2319 PWs) bands (ev): -18.0859 -18.0858 -15.4742 -15.4715 -15.0325 -15.0295 -14.8551 -14.8509 -7.3852 -7.3845 -4.3159 -4.3111 -4.1013 -4.0960 -3.1694 -3.1601 -0.6284 -0.6218 0.7022 0.7029 0.8299 0.8324 1.3675 1.3775 1.5492 1.5548 1.8488 1.8555 2.5668 2.5680 2.7564 2.7617 11.4628 11.4678 12.3195 12.3300 13.0947 13.1035 13.8646 13.8697 k =-0.1512 0.1631 0.2224 ( 2319 PWs) bands (ev): -18.1076 -18.1075 -15.4392 -15.4367 -15.0291 -15.0262 -14.8492 -14.8452 -7.4296 -7.4290 -4.3060 -4.3014 -4.1132 -4.1080 -3.1889 -3.1799 -0.6157 -0.6094 0.7578 0.7583 0.8143 0.8165 1.3966 1.4065 1.5436 1.5490 1.8310 1.8376 2.5739 2.5751 2.7588 2.7641 11.4133 11.4175 12.2508 12.2613 13.1288 13.1370 13.8607 13.8657 k =-0.1443 0.1557 0.2123 ( 2327 PWs) bands (ev): -18.1286 -18.1285 -15.4049 -15.4024 -15.0258 -15.0230 -14.8435 -14.8396 -7.4728 -7.4722 -4.2965 -4.2921 -4.1242 -4.1190 -3.2091 -3.2004 -0.6029 -0.5967 0.7971 0.7995 0.8134 0.8147 1.4253 1.4350 1.5384 1.5436 1.8136 1.8202 2.5811 2.5823 2.7599 2.7651 11.3612 11.3645 12.1850 12.1956 13.1647 13.1723 13.8566 13.8614 k =-0.1374 0.1483 0.2022 ( 2323 PWs) bands (ev): -18.1489 -18.1488 -15.3712 -15.3689 -15.0226 -15.0199 -14.8380 -14.8343 -7.5146 -7.5141 -4.2873 -4.2830 -4.1342 -4.1291 -3.2298 -3.2213 -0.5898 -0.5839 0.7813 0.7833 0.8675 0.8682 1.4533 1.4631 1.5336 1.5387 1.7970 1.8036 2.5883 2.5895 2.7599 2.7651 11.3067 11.3094 12.1227 12.1332 13.2022 13.2092 13.8524 13.8570 k =-0.1306 0.1409 0.1921 ( 2323 PWs) bands (ev): -18.1684 -18.1684 -15.3384 -15.3361 -15.0195 -15.0169 -14.8327 -14.8291 -7.5551 -7.5547 -4.2784 -4.2743 -4.1433 -4.1382 -3.2509 -3.2427 -0.5767 -0.5710 0.7649 0.7668 0.9208 0.9214 1.4803 1.4905 1.5294 1.5345 1.7810 1.7876 2.5955 2.5967 2.7588 2.7638 11.2503 11.2525 12.0639 12.0742 13.2408 13.2472 13.8480 13.8525 k =-0.1237 0.1335 0.1820 ( 2323 PWs) bands (ev): -18.1872 -18.1871 -15.3064 -15.3042 -15.0165 -15.0141 -14.8275 -14.8241 -7.5941 -7.5937 -4.2698 -4.2660 -4.1514 -4.1464 -3.2723 -3.2644 -0.5635 -0.5580 0.7486 0.7503 0.9725 0.9732 1.5051 1.5162 1.5266 1.5321 1.7658 1.7725 2.6027 2.6039 2.7566 2.7616 11.1927 11.1943 12.0087 12.0187 13.2803 13.2863 13.8434 13.8477 k =-0.1168 0.1261 0.1719 ( 2319 PWs) bands (ev): -18.2051 -18.2051 -15.2754 -15.2733 -15.0136 -15.0113 -14.8226 -14.8194 -7.6315 -7.6312 -4.2616 -4.2580 -4.1586 -4.1537 -3.2939 -3.2863 -0.5503 -0.5451 0.7326 0.7342 1.0223 1.0231 1.5187 1.5220 1.5400 1.5443 1.7515 1.7584 2.6098 2.6110 2.7536 2.7584 11.1342 11.1355 11.9570 11.9667 13.3204 13.3259 13.8387 13.8428 k =-0.1099 0.1187 0.1618 ( 2323 PWs) bands (ev): -18.2222 -18.2222 -15.2455 -15.2435 -15.0109 -15.0087 -14.8179 -14.8149 -7.6674 -7.6671 -4.2537 -4.2503 -4.1648 -4.1600 -3.3155 -3.3082 -0.5372 -0.5323 0.7170 0.7186 1.0697 1.0706 1.5183 1.5206 1.5616 1.5690 1.7382 1.7453 2.6169 2.6180 2.7498 2.7544 11.0756 11.0765 11.9088 11.9181 13.3608 13.3659 13.8338 13.8378 k =-0.1031 0.1112 0.1517 ( 2327 PWs) bands (ev): -18.2384 -18.2384 -15.2167 -15.2149 -15.0082 -15.0062 -14.8135 -14.8106 -7.7015 -7.7013 -4.2462 -4.2430 -4.1702 -4.1655 -3.3370 -3.3300 -0.5244 -0.5197 0.7021 0.7035 1.1142 1.1153 1.5172 1.5192 1.5846 1.5930 1.7258 1.7334 2.6237 2.6248 2.7453 2.7497 11.0175 11.0181 11.8639 11.8728 13.4011 13.4058 13.8289 13.8327 k =-0.0962 0.1038 0.1415 ( 2319 PWs) bands (ev): -18.2537 -18.2537 -15.1893 -15.1876 -15.0058 -15.0039 -14.8092 -14.8066 -7.7339 -7.7337 -4.2390 -4.2360 -4.1747 -4.1702 -3.3582 -3.3515 -0.5118 -0.5074 0.6878 0.6892 1.1552 1.1565 1.5173 1.5191 1.6065 1.6160 1.7144 1.7228 2.6304 2.6315 2.7403 2.7444 10.9603 10.9608 11.8224 11.8307 13.4411 13.4453 13.8240 13.8276 k =-0.0893 0.0964 0.1314 ( 2311 PWs) bands (ev): -18.2681 -18.2680 -15.1633 -15.1617 -15.0034 -15.0017 -14.8053 -14.8028 -7.7644 -7.7643 -4.2321 -4.2294 -4.1783 -4.1741 -3.3789 -3.3726 -0.4995 -0.4954 0.6742 0.6755 1.1920 1.1936 1.5193 1.5207 1.6269 1.6378 1.7041 1.7138 2.6369 2.6379 2.7349 2.7388 10.9048 10.9051 11.7840 11.7918 13.4803 13.4842 13.8192 13.8225 k =-0.0825 0.0890 0.1213 ( 2309 PWs) bands (ev): -18.2814 -18.2814 -15.1387 -15.1373 -15.0013 -14.9996 -14.8016 -14.7993 -7.7930 -7.7929 -4.2257 -4.2232 -4.1813 -4.1772 -3.3991 -3.3931 -0.4877 -0.4839 0.6615 0.6627 1.2241 1.2259 1.5235 1.5245 1.6448 1.6583 1.6948 1.7072 2.6430 2.6440 2.7292 2.7329 10.8513 10.8515 11.7486 11.7558 13.5184 13.5220 13.8144 13.8175 k =-0.0756 0.0816 0.1112 ( 2297 PWs) bands (ev): -18.2938 -18.2938 -15.1158 -15.1144 -14.9992 -14.9978 -14.7981 -14.7961 -7.8196 -7.8195 -4.2197 -4.2175 -4.1835 -4.1796 -3.4184 -3.4129 -0.4765 -0.4729 0.6497 0.6508 1.2509 1.2530 1.5305 1.5311 1.6585 1.6772 1.6869 1.7046 2.6488 2.6497 2.7234 2.7268 10.8004 10.8005 11.7162 11.7229 13.5552 13.5584 13.8098 13.8127 k =-0.0687 0.0742 0.1011 ( 2297 PWs) bands (ev): -18.3052 -18.3052 -15.0945 -15.0933 -14.9974 -14.9960 -14.7950 -14.7931 -7.8441 -7.8441 -4.2141 -4.2121 -4.1850 -4.1815 -3.4369 -3.4317 -0.4658 -0.4626 0.6388 0.6398 1.2723 1.2746 1.5402 1.5405 1.6652 1.6787 1.6960 1.7085 2.6543 2.6551 2.7176 2.7207 10.7525 10.7526 11.6868 11.6929 13.5901 13.5931 13.8054 13.8081 k =-0.0618 0.0667 0.0910 ( 2303 PWs) bands (ev): -18.3156 -18.3155 -15.0749 -15.0739 -14.9956 -14.9944 -14.7921 -14.7904 -7.8666 -7.8665 -4.2090 -4.2073 -4.1860 -4.1828 -3.4542 -3.4495 -0.4559 -0.4530 0.6288 0.6297 1.2885 1.2908 1.5522 1.5524 1.6655 1.6725 1.7122 1.7183 2.6593 2.6600 2.7119 2.7148 10.7080 10.7081 11.6602 11.6657 13.6230 13.6257 13.8013 13.8037 k =-0.0550 0.0593 0.0809 ( 2311 PWs) bands (ev): -18.3249 -18.3248 -15.0572 -15.0563 -14.9941 -14.9930 -14.7895 -14.7880 -7.8868 -7.8868 -4.2044 -4.2029 -4.1864 -4.1836 -3.4703 -3.4660 -0.4468 -0.4442 0.6199 0.6207 1.3001 1.3024 1.5659 1.5661 1.6631 1.6670 1.7271 1.7302 2.6638 2.6644 2.7065 2.7091 10.6673 10.6673 11.6365 11.6414 13.6533 13.6557 13.7976 13.7997 k =-0.0481 0.0519 0.0708 ( 2307 PWs) bands (ev): -18.3331 -18.3331 -15.0414 -15.0406 -14.9927 -14.9918 -14.7872 -14.7859 -7.9048 -7.9048 -4.2003 -4.1991 -4.1864 -4.1840 -3.4849 -3.4811 -0.4385 -0.4362 0.6119 0.6127 1.3080 1.3102 1.5803 1.5806 1.6601 1.6625 1.7404 1.7421 2.6679 2.6683 2.7015 2.7039 10.6306 10.6307 11.6157 11.6199 13.6808 13.6830 13.7943 13.7962 k =-0.0412 0.0445 0.0607 ( 2311 PWs) bands (ev): -18.3403 -18.3403 -15.0276 -15.0269 -14.9914 -14.9907 -14.7852 -14.7841 -7.9206 -7.9205 -4.1969 -4.1958 -4.1860 -4.1841 -3.4979 -3.4946 -0.4312 -0.4292 0.6050 0.6057 1.3132 1.3151 1.5945 1.5948 1.6574 1.6589 1.7521 1.7529 2.6714 2.6717 2.6970 2.6991 10.5983 10.5984 11.5976 11.6012 13.7051 13.7071 13.7916 13.7933 k =-0.0344 0.0371 0.0506 ( 2305 PWs) bands (ev): -18.3464 -18.3464 -15.0158 -15.0152 -14.9903 -14.9897 -14.7835 -14.7825 -7.9339 -7.9339 -4.1940 -4.1931 -4.1852 -4.1840 -3.5092 -3.5064 -0.4248 -0.4231 0.5992 0.5997 1.3163 1.3180 1.6075 1.6078 1.6554 1.6563 1.7621 1.7625 2.6742 2.6744 2.6933 2.6951 10.5706 10.5706 11.5824 11.5854 13.7258 13.7276 13.7897 13.7912 k =-0.0275 0.0297 0.0404 ( 2313 PWs) bands (ev): -18.3514 -18.3514 -15.0062 -15.0057 -14.9893 -14.9888 -14.7820 -14.7813 -7.9449 -7.9449 -4.1919 -4.1910 -4.1843 -4.1836 -3.5185 -3.5163 -0.4195 -0.4182 0.5944 0.5948 1.3181 1.3195 1.6183 1.6185 1.6543 1.6548 1.7703 1.7705 2.6763 2.6764 2.6904 2.6919 10.5476 10.5476 11.5700 11.5724 13.7423 13.7439 13.7889 13.7900 k =-0.0206 0.0222 0.0303 ( 2307 PWs) bands (ev): -18.3553 -18.3553 -14.9989 -14.9985 -14.9883 -14.9880 -14.7809 -14.7804 -7.9535 -7.9535 -4.1903 -4.1896 -4.1834 -4.1830 -3.5259 -3.5242 -0.4153 -0.4143 0.5907 0.5910 1.3192 1.3202 1.6262 1.6264 1.6544 1.6547 1.7767 1.7768 2.6775 2.6777 2.6884 2.6896 10.5296 10.5296 11.5604 11.5622 13.7543 13.7556 13.7894 13.7903 k =-0.0137 0.0148 0.0202 ( 2305 PWs) bands (ev): -18.3581 -18.3580 -14.9940 -14.9937 -14.9871 -14.9870 -14.7801 -14.7797 -7.9597 -7.9596 -4.1893 -4.1886 -4.1826 -4.1824 -3.5311 -3.5300 -0.4122 -0.4115 0.5880 0.5882 1.3197 1.3204 1.6310 1.6311 1.6556 1.6558 1.7813 1.7814 2.6780 2.6782 2.6875 2.6883 10.5166 10.5166 11.5536 11.5548 13.7616 13.7625 13.7913 13.7919 k =-0.0069 0.0074 0.0101 ( 2301 PWs) bands (ev): -18.3597 -18.3597 -14.9915 -14.9914 -14.9859 -14.9859 -14.7795 -14.7794 -7.9634 -7.9634 -4.1886 -4.1882 -4.1820 -4.1820 -3.5342 -3.5336 -0.4102 -0.4099 0.5865 0.5866 1.3200 1.3204 1.6333 1.6334 1.6570 1.6571 1.7841 1.7842 2.6780 2.6782 2.6873 2.6877 10.5088 10.5088 11.5497 11.5503 13.7652 13.7657 13.7935 13.7937 k = 0.0000 0.0000 0.0000 ( 2301 PWs) bands (ev): -18.3603 -18.3603 -14.9908 -14.9908 -14.9854 -14.9854 -14.7793 -14.7793 -7.9646 -7.9646 -4.1882 -4.1882 -4.1818 -4.1818 -3.5350 -3.5350 -0.4095 -0.4095 0.5860 0.5860 1.3203 1.3203 1.6340 1.6340 1.6577 1.6577 1.7851 1.7851 2.6780 2.6780 2.6875 2.6875 10.5062 10.5062 11.5486 11.5486 13.7664 13.7664 13.7945 13.7945 k = 0.0000 0.0000 0.0000 ( 2301 PWs) bands (ev): -18.3603 -18.3603 -14.9908 -14.9908 -14.9854 -14.9854 -14.7793 -14.7793 -7.9646 -7.9646 -4.1882 -4.1882 -4.1818 -4.1818 -3.5350 -3.5350 -0.4095 -0.4095 0.5860 0.5860 1.3203 1.3203 1.6340 1.6340 1.6577 1.6577 1.7851 1.7851 2.6780 2.6780 2.6875 2.6875 10.5062 10.5062 11.5486 11.5486 13.7664 13.7664 13.7945 13.7945 k = 0.0104 0.0097-0.0000 ( 2301 PWs) bands (ev): -18.3597 -18.3597 -14.9909 -14.9909 -14.9855 -14.9855 -14.7807 -14.7807 -7.9628 -7.9628 -4.1874 -4.1874 -4.1810 -4.1810 -3.5358 -3.5358 -0.4088 -0.4088 0.5852 0.5852 1.3202 1.3202 1.6332 1.6332 1.6569 1.6569 1.7834 1.7834 2.6780 2.6780 2.6874 2.6874 10.5087 10.5087 11.5503 11.5503 13.7647 13.7647 13.7927 13.7927 k = 0.0208 0.0193-0.0000 ( 2301 PWs) bands (ev): -18.3578 -18.3578 -14.9913 -14.9913 -14.9858 -14.9858 -14.7850 -14.7850 -7.9573 -7.9573 -4.1848 -4.1848 -4.1785 -4.1785 -3.5382 -3.5382 -0.4066 -0.4066 0.5826 0.5826 1.3202 1.3202 1.6308 1.6308 1.6545 1.6545 1.7783 1.7783 2.6778 2.6778 2.6873 2.6873 10.5164 10.5164 11.5556 11.5556 13.7596 13.7596 13.7876 13.7876 k = 0.0312 0.0290-0.0000 ( 2309 PWs) bands (ev): -18.3547 -18.3547 -14.9919 -14.9919 -14.9864 -14.9864 -14.7922 -14.7922 -7.9481 -7.9481 -4.1806 -4.1806 -4.1742 -4.1742 -3.5422 -3.5422 -0.4030 -0.4030 0.5785 0.5785 1.3200 1.3200 1.6267 1.6267 1.6505 1.6505 1.7698 1.7698 2.6775 2.6775 2.6872 2.6872 10.5290 10.5290 11.5643 11.5643 13.7512 13.7512 13.7790 13.7790 k = 0.0417 0.0386-0.0000 ( 2305 PWs) bands (ev): -18.3504 -18.3504 -14.9927 -14.9927 -14.9872 -14.9872 -14.8021 -14.8021 -7.9354 -7.9354 -4.1747 -4.1747 -4.1683 -4.1683 -3.5478 -3.5478 -0.3979 -0.3979 0.5727 0.5727 1.3198 1.3198 1.6211 1.6211 1.6449 1.6449 1.7582 1.7582 2.6772 2.6772 2.6870 2.6870 10.5467 10.5467 11.5765 11.5765 13.7396 13.7396 13.7672 13.7672 k = 0.0521 0.0483-0.0000 ( 2309 PWs) bands (ev): -18.3449 -18.3449 -14.9937 -14.9937 -14.9882 -14.9882 -14.8149 -14.8149 -7.9190 -7.9190 -4.1672 -4.1672 -4.1608 -4.1608 -3.5549 -3.5549 -0.3914 -0.3914 0.5653 0.5653 1.3193 1.3193 1.6138 1.6138 1.6376 1.6376 1.7434 1.7434 2.6768 2.6768 2.6869 2.6869 10.5693 10.5693 11.5920 11.5920 13.7249 13.7249 13.7523 13.7523 k = 0.0625 0.0579-0.0000 ( 2309 PWs) bands (ev): -18.3382 -18.3382 -14.9949 -14.9949 -14.9895 -14.9895 -14.8303 -14.8303 -7.8992 -7.8992 -4.1580 -4.1580 -4.1515 -4.1515 -3.5636 -3.5636 -0.3836 -0.3836 0.5563 0.5563 1.3186 1.3186 1.6048 1.6048 1.6287 1.6287 1.7257 1.7257 2.6765 2.6765 2.6868 2.6868 10.5967 10.5967 11.6109 11.6109 13.7073 13.7073 13.7344 13.7344 k = 0.0729 0.0676-0.0000 ( 2317 PWs) bands (ev): -18.3302 -18.3302 -14.9964 -14.9964 -14.9909 -14.9909 -14.8484 -14.8484 -7.8759 -7.8759 -4.1472 -4.1472 -4.1407 -4.1407 -3.5739 -3.5739 -0.3742 -0.3742 0.5458 0.5458 1.3175 1.3175 1.5941 1.5941 1.6181 1.6181 1.7052 1.7052 2.6763 2.6763 2.6867 2.6867 10.6287 10.6287 11.6330 11.6330 13.6870 13.6870 13.7138 13.7138 k = 0.0833 0.0772-0.0000 ( 2309 PWs) bands (ev): -18.3210 -18.3210 -14.9981 -14.9981 -14.9926 -14.9926 -14.8691 -14.8691 -7.8492 -7.8492 -4.1348 -4.1348 -4.1283 -4.1283 -3.5857 -3.5857 -0.3635 -0.3635 0.5338 0.5338 1.3158 1.3158 1.5817 1.5817 1.6058 1.6058 1.6823 1.6823 2.6762 2.6762 2.6869 2.6869 10.6654 10.6654 11.6582 11.6582 13.6643 13.6643 13.6907 13.6907 k = 0.0938 0.0869-0.0000 ( 2305 PWs) bands (ev): -18.3106 -18.3106 -14.9999 -14.9999 -14.9944 -14.9944 -14.8922 -14.8922 -7.8193 -7.8193 -4.1209 -4.1209 -4.1143 -4.1143 -3.5991 -3.5991 -0.3515 -0.3515 0.5204 0.5204 1.3133 1.3133 1.5676 1.5676 1.5918 1.5918 1.6573 1.6573 2.6763 2.6763 2.6873 2.6873 10.7065 10.7065 11.6864 11.6864 13.6393 13.6393 13.6652 13.6652 k = 0.1042 0.0965-0.0000 ( 2301 PWs) bands (ev): -18.2991 -18.2991 -15.0020 -15.0020 -14.9965 -14.9965 -14.9178 -14.9178 -7.7862 -7.7862 -4.1054 -4.1054 -4.0987 -4.0987 -3.6141 -3.6141 -0.3381 -0.3381 0.5057 0.5057 1.3097 1.3097 1.5516 1.5516 1.5760 1.5760 1.6306 1.6306 2.6767 2.6767 2.6879 2.6879 10.7518 10.7518 11.7176 11.7176 13.6122 13.6122 13.6378 13.6378 k = 0.1146 0.1062-0.0000 ( 2301 PWs) bands (ev): -18.2863 -18.2863 -15.0043 -15.0043 -14.9987 -14.9987 -14.9456 -14.9456 -7.7499 -7.7499 -4.0884 -4.0884 -4.0817 -4.0817 -3.6305 -3.6305 -0.3233 -0.3233 0.4897 0.4897 1.3046 1.3046 1.5338 1.5338 1.5584 1.5584 1.6027 1.6027 2.6774 2.6774 2.6888 2.6888 10.8012 10.8012 11.7515 11.7515 13.5834 13.5834 13.6085 13.6085 k = 0.1250 0.1158-0.0000 ( 2301 PWs) bands (ev): -18.2724 -18.2724 -15.0069 -15.0069 -15.0011 -15.0011 -14.9755 -14.9755 -7.7107 -7.7107 -4.0700 -4.0700 -4.0632 -4.0632 -3.6485 -3.6485 -0.3073 -0.3073 0.4726 0.4726 1.2975 1.2975 1.5144 1.5144 1.5390 1.5390 1.5743 1.5743 2.6785 2.6785 2.6901 2.6901 10.8545 10.8545 11.7880 11.7880 13.5530 13.5530 13.5777 13.5777 k = 0.1354 0.1255-0.0000 ( 2297 PWs) bands (ev): -18.2573 -18.2573 -15.0122 -15.0122 -15.0049 -15.0049 -15.0036 -15.0036 -7.6686 -7.6686 -4.0502 -4.0502 -4.0433 -4.0433 -3.6680 -3.6680 -0.2900 -0.2900 0.4543 0.4543 1.2876 1.2876 1.4932 1.4932 1.5178 1.5178 1.5461 1.5461 2.6801 2.6801 2.6918 2.6918 10.9115 10.9115 11.8270 11.8270 13.5212 13.5212 13.5455 13.5455 k = 0.1458 0.1351-0.0000 ( 2305 PWs) bands (ev): -18.2411 -18.2411 -15.0427 -15.0427 -15.0113 -15.0113 -15.0063 -15.0063 -7.6238 -7.6238 -4.0291 -4.0291 -4.0221 -4.0221 -3.6890 -3.6890 -0.2715 -0.2715 0.4351 0.4351 1.2741 1.2741 1.4706 1.4706 1.4948 1.4948 1.5189 1.5189 2.6821 2.6821 2.6939 2.6939 10.9719 10.9719 11.8682 11.8682 13.4884 13.4884 13.5122 13.5122 k = 0.1562 0.1448-0.0000 ( 2306 PWs) bands (ev): -18.2237 -18.2237 -15.0786 -15.0786 -15.0144 -15.0144 -15.0092 -15.0092 -7.5763 -7.5763 -4.0067 -4.0067 -3.9996 -3.9996 -3.7114 -3.7114 -0.2517 -0.2517 0.4149 0.4149 1.2561 1.2561 1.4468 1.4468 1.4702 1.4702 1.4936 1.4936 2.6847 2.6847 2.6965 2.6965 11.0356 11.0356 11.9114 11.9114 13.4547 13.4547 13.4780 13.4780 k = 0.1667 0.1544-0.0000 ( 2306 PWs) bands (ev): -18.2052 -18.2052 -15.1163 -15.1163 -15.0174 -15.0174 -15.0121 -15.0121 -7.5263 -7.5263 -3.9830 -3.9830 -3.9758 -3.9758 -3.7354 -3.7354 -0.2309 -0.2309 0.3940 0.3940 1.2331 1.2331 1.4217 1.4217 1.4438 1.4438 1.4710 1.4710 2.6878 2.6878 2.6997 2.6997 11.1022 11.1022 11.9566 11.9566 13.4203 13.4203 13.4432 13.4432 k = 0.1771 0.1641-0.0000 ( 2306 PWs) bands (ev): -18.1857 -18.1857 -15.1557 -15.1557 -15.0205 -15.0205 -15.0152 -15.0152 -7.4739 -7.4739 -3.9582 -3.9582 -3.9509 -3.9509 -3.7608 -3.7608 -0.2089 -0.2089 0.3725 0.3725 1.2049 1.2049 1.3950 1.3950 1.4159 1.4159 1.4517 1.4517 2.6914 2.6914 2.7033 2.7033 11.1717 11.1717 12.0034 12.0034 13.3854 13.3854 13.4078 13.4078 k = 0.1875 0.1737-0.0000 ( 2294 PWs) bands (ev): -18.1650 -18.1650 -15.1966 -15.1966 -15.0237 -15.0237 -15.0183 -15.0183 -7.4193 -7.4193 -3.9324 -3.9324 -3.9249 -3.9249 -3.7877 -3.7877 -0.1859 -0.1859 0.3505 0.3505 1.1718 1.1718 1.3667 1.3667 1.3863 1.3863 1.4358 1.4358 2.6956 2.6956 2.7074 2.7074 11.2438 11.2438 12.0517 12.0517 13.3502 13.3502 13.3722 13.3722 k = 0.1979 0.1834-0.0000 ( 2294 PWs) bands (ev): -18.1433 -18.1433 -15.2390 -15.2390 -15.0269 -15.0269 -15.0216 -15.0216 -7.3625 -7.3625 -3.9055 -3.9055 -3.8979 -3.8979 -3.8160 -3.8160 -0.1620 -0.1620 0.3281 0.3281 1.1346 1.1346 1.3366 1.3366 1.3553 1.3553 1.4225 1.4225 2.7004 2.7004 2.7121 2.7121 11.3181 11.3181 12.1013 12.1013 13.3148 13.3148 13.3363 13.3363 k = 0.2083 0.1930-0.0000 ( 2286 PWs) bands (ev): -18.1206 -18.1206 -15.2825 -15.2825 -15.0303 -15.0303 -15.0249 -15.0249 -7.3037 -7.3037 -3.8781 -3.8781 -3.8699 -3.8699 -3.8453 -3.8453 -0.1373 -0.1373 0.3055 0.3055 1.0943 1.0943 1.3050 1.3050 1.3230 1.3230 1.4113 1.4113 2.7057 2.7057 2.7173 2.7173 11.3945 11.3945 12.1519 12.1519 13.2794 13.2794 13.3005 13.3005 k = 0.2188 0.2027-0.0000 ( 2278 PWs) bands (ev): -18.0968 -18.0968 -15.3273 -15.3273 -15.0336 -15.0336 -15.0283 -15.0283 -7.2430 -7.2430 -3.8782 -3.8782 -3.8480 -3.8480 -3.8410 -3.8410 -0.1119 -0.1119 0.2829 0.2829 1.0515 1.0515 1.2721 1.2721 1.2893 1.2893 1.4014 1.4014 2.7115 2.7115 2.7229 2.7229 11.4726 11.4726 12.2032 12.2032 13.2442 13.2442 13.2649 13.2649 k = 0.2292 0.2123-0.0000 ( 2282 PWs) bands (ev): -18.0721 -18.0721 -15.3730 -15.3730 -15.0370 -15.0370 -15.0317 -15.0317 -7.1806 -7.1806 -3.9104 -3.9104 -3.8191 -3.8191 -3.8114 -3.8114 -0.0860 -0.0860 0.2606 0.2606 1.0070 1.0070 1.2379 1.2379 1.2546 1.2546 1.3922 1.3922 2.7177 2.7177 2.7290 2.7290 11.5522 11.5522 12.2551 12.2551 13.2092 13.2092 13.2295 13.2295 k = 0.2396 0.2220-0.0000 ( 2286 PWs) bands (ev): -18.0465 -18.0465 -15.4196 -15.4196 -15.0405 -15.0405 -15.0351 -15.0351 -7.1165 -7.1165 -3.9446 -3.9446 -3.7891 -3.7891 -3.7812 -3.7812 -0.0599 -0.0599 0.2390 0.2390 0.9614 0.9614 1.2027 1.2027 1.2188 1.2188 1.3831 1.3831 2.7244 2.7244 2.7354 2.7354 11.6331 11.6331 12.3073 12.3073 13.1747 13.1747 13.1945 13.1945 k = 0.2500 0.2317-0.0000 ( 2286 PWs) bands (ev): -18.0199 -18.0199 -15.4670 -15.4670 -15.0439 -15.0439 -15.0386 -15.0386 -7.0509 -7.0509 -3.9803 -3.9803 -3.7585 -3.7585 -3.7504 -3.7504 -0.0341 -0.0341 0.2186 0.2186 0.9151 0.9151 1.1667 1.1667 1.1822 1.1822 1.3740 1.3740 2.7315 2.7315 2.7423 2.7423 11.7149 11.7149 12.3596 12.3596 13.1407 13.1407 13.1601 13.1601 k = 0.2604 0.2413-0.0000 ( 2286 PWs) bands (ev): -17.9925 -17.9925 -15.5151 -15.5151 -15.0474 -15.0474 -15.0420 -15.0420 -6.9840 -6.9840 -4.0174 -4.0174 -3.7275 -3.7275 -3.7192 -3.7192 -0.0096 -0.0096 0.2003 0.2003 0.8685 0.8685 1.1299 1.1299 1.1449 1.1449 1.3646 1.3646 2.7389 2.7389 2.7494 2.7494 11.7973 11.7973 12.4117 12.4117 13.1073 13.1073 13.1263 13.1263 k = 0.2708 0.2510-0.0000 ( 2286 PWs) bands (ev): -17.9643 -17.9643 -15.5636 -15.5636 -15.0508 -15.0508 -15.0454 -15.0454 -6.9157 -6.9157 -4.0561 -4.0561 -3.6961 -3.6961 -3.6876 -3.6876 0.0120 0.0120 0.1859 0.1859 0.8221 0.8221 1.0927 1.0927 1.1071 1.1071 1.3546 1.3546 2.7466 2.7466 2.7568 2.7568 11.8801 11.8801 12.4634 12.4634 13.0746 13.0746 13.0933 13.0933 k = 0.2812 0.2606-0.0000 ( 2286 PWs) bands (ev): -17.9353 -17.9353 -15.6125 -15.6125 -15.0541 -15.0541 -15.0488 -15.0488 -6.8464 -6.8464 -4.0962 -4.0962 -3.6645 -3.6645 -3.6559 -3.6559 0.0280 0.0280 0.1782 0.1782 0.7760 0.7760 1.0551 1.0551 1.0689 1.0689 1.3439 1.3439 2.7546 2.7546 2.7645 2.7645 11.9630 11.9630 12.5144 12.5144 13.0428 13.0428 13.0610 13.0610 k = 0.2917 0.2703-0.0000 ( 2286 PWs) bands (ev): -17.9056 -17.9056 -15.6617 -15.6617 -15.0575 -15.0575 -15.0521 -15.0521 -6.7760 -6.7760 -4.1378 -4.1378 -3.6329 -3.6329 -3.6241 -3.6241 0.0350 0.0350 0.1805 0.1805 0.7306 0.7306 1.0172 1.0173 1.0305 1.0305 1.3323 1.3323 2.7627 2.7627 2.7722 2.7722 12.0455 12.0455 12.5646 12.5646 13.0119 13.0119 13.0297 13.0297 k = 0.3021 0.2799-0.0000 ( 2286 PWs) bands (ev): -17.8753 -17.8753 -15.7110 -15.7110 -15.0608 -15.0608 -15.0554 -15.0554 -6.7047 -6.7047 -4.1809 -4.1809 -3.6013 -3.6013 -3.5923 -3.5923 0.0322 0.0322 0.1936 0.1936 0.6861 0.6861 0.9794 0.9794 0.9922 0.9922 1.3199 1.3199 2.7709 2.7709 2.7801 2.7801 12.1274 12.1274 12.6136 12.6136 12.9820 12.9820 12.9994 12.9994 k = 0.3125 0.2896-0.0000 ( 2282 PWs) bands (ev): -17.8444 -17.8444 -15.7602 -15.7602 -15.0639 -15.0639 -15.0586 -15.0586 -6.6326 -6.6326 -4.2254 -4.2254 -3.5699 -3.5699 -3.5607 -3.5607 0.0221 0.0221 0.2151 0.2151 0.6429 0.6429 0.9419 0.9419 0.9540 0.9540 1.3065 1.3065 2.7791 2.7791 2.7880 2.7880 12.2083 12.2083 12.6614 12.6614 12.9532 12.9532 12.9702 12.9702 k = 0.3229 0.2992-0.0000 ( 2278 PWs) bands (ev): -17.8131 -17.8131 -15.8093 -15.8093 -15.0671 -15.0671 -15.0617 -15.0617 -6.5598 -6.5598 -4.2714 -4.2714 -3.5389 -3.5389 -3.5295 -3.5295 0.0079 0.0079 0.2415 0.2415 0.6011 0.6011 0.9046 0.9046 0.9163 0.9163 1.2920 1.2920 2.7874 2.7874 2.7959 2.7959 12.2878 12.2878 12.7076 12.7076 12.9256 12.9256 12.9422 12.9422 k = 0.3333 0.3089-0.0000 ( 2282 PWs) bands (ev): -17.7814 -17.7814 -15.8580 -15.8580 -15.0701 -15.0701 -15.0647 -15.0647 -6.4866 -6.4866 -4.3189 -4.3189 -3.5084 -3.5084 -3.4988 -3.4988 -0.0081 -0.0081 0.2707 0.2707 0.5611 0.5611 0.8680 0.8680 0.8792 0.8792 1.2765 1.2765 2.7956 2.7956 2.8037 2.8037 12.3656 12.3656 12.7520 12.7520 12.8994 12.8994 12.9153 12.9153 k = 0.3438 0.3185-0.0000 ( 2282 PWs) bands (ev): -17.7494 -17.7494 -15.9063 -15.9063 -15.0729 -15.0729 -15.0676 -15.0676 -6.4128 -6.4128 -4.3678 -4.3678 -3.4786 -3.4786 -3.4688 -3.4688 -0.0249 -0.0249 0.3011 0.3011 0.5235 0.5235 0.8322 0.8322 0.8428 0.8428 1.2598 1.2598 2.8036 2.8036 2.8114 2.8114 12.4412 12.4412 12.7940 12.7940 12.8749 12.8749 12.8898 12.8898 k = 0.3542 0.3282-0.0000 ( 2282 PWs) bands (ev): -17.7173 -17.7173 -15.9538 -15.9538 -15.0757 -15.0757 -15.0703 -15.0703 -6.3388 -6.3388 -4.4182 -4.4182 -3.4496 -3.4496 -3.4396 -3.4396 -0.0417 -0.0417 0.3312 0.3312 0.4891 0.4891 0.7974 0.7974 0.8075 0.8075 1.2421 1.2421 2.8114 2.8114 2.8189 2.8189 12.5143 12.5143 12.8296 12.8296 12.8562 12.8562 12.8658 12.8658 k = 0.3646 0.3378-0.0000 ( 2282 PWs) bands (ev): -17.6852 -17.6852 -16.0004 -16.0004 -15.0783 -15.0783 -15.0730 -15.0730 -6.2645 -6.2645 -4.4699 -4.4699 -3.4216 -3.4216 -3.4114 -3.4114 -0.0580 -0.0580 0.3577 0.3577 0.4611 0.4611 0.7638 0.7638 0.7735 0.7735 1.2233 1.2233 2.8190 2.8190 2.8261 2.8261 12.5845 12.5845 12.8241 12.8241 12.8427 12.8427 12.8783 12.8783 k = 0.3750 0.3475-0.0000 ( 2290 PWs) bands (ev): -17.6534 -17.6534 -16.0459 -16.0459 -15.0808 -15.0808 -15.0754 -15.0754 -6.1903 -6.1903 -4.5230 -4.5230 -3.3948 -3.3948 -3.3844 -3.3844 -0.0738 -0.0738 0.3706 0.3706 0.4492 0.4492 0.7316 0.7316 0.7408 0.7408 1.2034 1.2034 2.8263 2.8263 2.8330 2.8330 12.6511 12.6511 12.8045 12.8045 12.8214 12.8214 12.9134 12.9134 k = 0.3854 0.3571-0.0000 ( 2298 PWs) bands (ev): -17.6220 -17.6220 -16.0901 -16.0901 -15.0831 -15.0831 -15.0777 -15.0777 -6.1161 -6.1161 -4.5773 -4.5773 -3.3693 -3.3693 -3.3588 -3.3588 -0.0887 -0.0887 0.3599 0.3599 0.4634 0.4634 0.7011 0.7011 0.7098 0.7098 1.1825 1.1825 2.8331 2.8331 2.8395 2.8395 12.7139 12.7139 12.7857 12.7857 12.8016 12.8016 12.9472 12.9472 k = 0.3958 0.3668-0.0000 ( 2298 PWs) bands (ev): -17.5912 -17.5912 -16.1325 -16.1325 -15.0853 -15.0853 -15.0799 -15.0799 -6.0421 -6.0421 -4.6329 -4.6329 -3.3454 -3.3454 -3.3346 -3.3346 -0.1026 -0.1026 0.3381 0.3381 0.4912 0.4912 0.6724 0.6724 0.6807 0.6807 1.1606 1.1606 2.8396 2.8396 2.8457 2.8457 12.7633 12.7633 12.7768 12.7768 12.7839 12.7839 12.9788 12.9788 k = 0.4062 0.3764-0.0000 ( 2306 PWs) bands (ev): -17.5614 -17.5614 -16.1731 -16.1731 -15.0872 -15.0872 -15.0819 -15.0819 -5.9685 -5.9685 -4.6896 -4.6896 -3.3231 -3.3231 -3.3122 -3.3122 -0.1154 -0.1154 0.3147 0.3147 0.5229 0.5229 0.6457 0.6457 0.6537 0.6537 1.1378 1.1378 2.8457 2.8457 2.8514 2.8514 12.7504 12.7504 12.7666 12.7666 12.8282 12.8282 13.0080 13.0080 k = 0.4167 0.3861-0.0000 ( 2298 PWs) bands (ev): -17.5329 -17.5329 -16.2112 -16.2112 -15.0890 -15.0890 -15.0836 -15.0836 -5.8956 -5.8956 -4.7473 -4.7473 -3.3026 -3.3026 -3.2915 -3.2915 -0.1271 -0.1271 0.2923 0.2923 0.5557 0.5557 0.6213 0.6213 0.6289 0.6289 1.1142 1.1142 2.8512 2.8512 2.8566 2.8566 12.7359 12.7359 12.7516 12.7516 12.8772 12.8772 13.0349 13.0349 k = 0.4271 0.3957-0.0000 ( 2306 PWs) bands (ev): -17.5060 -17.5060 -16.2467 -16.2467 -15.0906 -15.0906 -15.0852 -15.0852 -5.8235 -5.8235 -4.8058 -4.8058 -3.2841 -3.2841 -3.2729 -3.2729 -0.1375 -0.1375 0.2719 0.2719 0.5881 0.5881 0.5996 0.5996 0.6066 0.6066 1.0900 1.0900 2.8562 2.8562 2.8612 2.8613 12.7229 12.7229 12.7383 12.7383 12.9209 12.9209 13.0592 13.0592 k = 0.4375 0.4054-0.0000 ( 2306 PWs) bands (ev): -17.4813 -17.4813 -16.2789 -16.2789 -15.0920 -15.0920 -15.0866 -15.0866 -5.7526 -5.7526 -4.8648 -4.8648 -3.2678 -3.2678 -3.2564 -3.2564 -0.1467 -0.1467 0.2538 0.2538 0.5795 0.5795 0.5866 0.5866 0.6214 0.6214 1.0655 1.0655 2.8606 2.8606 2.8654 2.8654 12.7115 12.7115 12.7267 12.7267 12.9590 12.9590 13.0809 13.0809 k = 0.4479 0.4150-0.0000 ( 2314 PWs) bands (ev): -17.4591 -17.4591 -16.3074 -16.3074 -15.0932 -15.0932 -15.0878 -15.0878 -5.6835 -5.6835 -4.9238 -4.9238 -3.2537 -3.2537 -3.2423 -3.2423 -0.1545 -0.1545 0.2383 0.2383 0.5628 0.5628 0.5696 0.5696 0.6527 0.6527 1.0410 1.0410 2.8643 2.8643 2.8689 2.8689 12.7017 12.7017 12.7168 12.7168 12.9911 12.9911 13.1000 13.1000 k = 0.4583 0.4247-0.0000 ( 2314 PWs) bands (ev): -17.4400 -17.4400 -16.3317 -16.3317 -15.0941 -15.0941 -15.0888 -15.0888 -5.6169 -5.6169 -4.9820 -4.9820 -3.2420 -3.2420 -3.2305 -3.2305 -0.1609 -0.1609 0.2255 0.2255 0.5489 0.5489 0.5555 0.5555 0.6823 0.6823 1.0171 1.0171 2.8675 2.8675 2.8718 2.8718 12.6938 12.6938 12.7087 12.7087 13.0172 13.0172 13.1162 13.1162 k = 0.4688 0.4344-0.0000 ( 2322 PWs) bands (ev): -17.4245 -17.4245 -16.3513 -16.3513 -15.0949 -15.0949 -15.0896 -15.0896 -5.5547 -5.5547 -5.0377 -5.0377 -3.2328 -3.2328 -3.2212 -3.2212 -0.1660 -0.1660 0.2155 0.2155 0.5379 0.5379 0.5444 0.5444 0.7091 0.7091 0.9948 0.9948 2.8699 2.8699 2.8741 2.8741 12.6875 12.6875 12.7024 12.7024 13.0372 13.0372 13.1294 13.1294 k = 0.4792 0.4440-0.0000 ( 2322 PWs) bands (ev): -17.4130 -17.4130 -16.3657 -16.3657 -15.0955 -15.0955 -15.0901 -15.0901 -5.4998 -5.4998 -5.0879 -5.0879 -3.2262 -3.2262 -3.2145 -3.2145 -0.1696 -0.1696 0.2083 0.2083 0.5300 0.5300 0.5364 0.5364 0.7315 0.7315 0.9757 0.9757 2.8717 2.8717 2.8757 2.8757 12.6831 12.6831 12.6978 12.6978 13.0512 13.0512 13.1392 13.1392 k = 0.4896 0.4537-0.0000 ( 2322 PWs) bands (ev): -17.4060 -17.4060 -16.3746 -16.3746 -15.0958 -15.0958 -15.0904 -15.0904 -5.4591 -5.4591 -5.1258 -5.1258 -3.2222 -3.2222 -3.2105 -3.2105 -0.1718 -0.1718 0.2039 0.2039 0.5253 0.5253 0.5315 0.5315 0.7469 0.7469 0.9623 0.9623 2.8728 2.8728 2.8767 2.8767 12.6804 12.6804 12.6951 12.6951 13.0596 13.0596 13.1452 13.1452 k = 0.5000 0.4633-0.0000 ( 2342 PWs) bands (ev): -17.4036 -17.4036 -16.3775 -16.3775 -15.0959 -15.0959 -15.0905 -15.0905 -5.4432 -5.4432 -5.1408 -5.1408 -3.2209 -3.2209 -3.2092 -3.2092 -0.1725 -0.1725 0.2025 0.2025 0.5236 0.5236 0.5299 0.5299 0.7525 0.7525 0.9573 0.9573 2.8731 2.8731 2.8770 2.8770 12.6795 12.6795 12.6942 12.6942 13.0623 13.0623 13.1472 13.1472 k = 0.5000 0.4633-0.0000 ( 2342 PWs) bands (ev): -17.4036 -17.4036 -16.3775 -16.3775 -15.0959 -15.0959 -15.0905 -15.0905 -5.4432 -5.4432 -5.1408 -5.1408 -3.2209 -3.2209 -3.2092 -3.2092 -0.1725 -0.1725 0.2025 0.2025 0.5236 0.5236 0.5299 0.5299 0.7525 0.7525 0.9573 0.9573 2.8731 2.8731 2.8770 2.8770 12.6795 12.6795 12.6942 12.6942 13.0623 13.0623 13.1472 13.1472 k = 0.4932 0.4706 0.0100 ( 2318 PWs) bands (ev): -17.4036 -17.4036 -16.3777 -16.3774 -15.0960 -15.0957 -15.0905 -15.0905 -5.4435 -5.4434 -5.1413 -5.1407 -3.2212 -3.2208 -3.2094 -3.2089 -0.1753 -0.1736 0.1961 0.1990 0.5200 0.5216 0.5350 0.5372 0.7551 0.7563 0.9596 0.9601 2.8725 2.8729 2.8765 2.8768 12.6774 12.6792 12.6928 12.6932 13.0634 13.0651 13.1485 13.1488 k = 0.4864 0.4780 0.0200 ( 2319 PWs) bands (ev): -17.4035 -17.4035 -16.3778 -16.3773 -15.0962 -15.0955 -15.0905 -15.0904 -5.4442 -5.4440 -5.1423 -5.1411 -3.2220 -3.2213 -3.2095 -3.2084 -0.1820 -0.1788 0.1819 0.1873 0.5056 0.5075 0.5583 0.5612 0.7631 0.7653 0.9671 0.9680 2.8710 2.8718 2.8751 2.8758 12.6728 12.6763 12.6892 12.6899 13.0681 13.0715 13.1526 13.1531 k = 0.4796 0.4853 0.0300 ( 2315 PWs) bands (ev): -17.4034 -17.4033 -16.3780 -16.3773 -15.0964 -15.0954 -15.0903 -15.0901 -5.4457 -5.4453 -5.1435 -5.1418 -3.2240 -3.2234 -3.2086 -3.2066 -0.1930 -0.1883 0.1642 0.1716 0.4838 0.4861 0.5936 0.5970 0.7743 0.7771 0.9797 0.9809 2.8684 2.8698 2.8730 2.8740 12.6655 12.6704 12.6839 12.6853 13.0762 13.0809 13.1598 13.1603 k = 0.4728 0.4926 0.0400 ( 2307 PWs) bands (ev): -17.4032 -17.4032 -16.3781 -16.3772 -15.0968 -15.0955 -15.0898 -15.0895 -5.4481 -5.4476 -5.1446 -5.1423 -3.2280 -3.2273 -3.2063 -3.2033 -0.2085 -0.2025 0.1469 0.1556 0.4573 0.4599 0.6370 0.6406 0.7863 0.7896 0.9973 0.9988 2.8649 2.8668 2.8703 2.8715 12.6554 12.6611 12.6775 12.6800 13.0871 13.0929 13.1701 13.1707 k = 0.4660 0.5000 0.0500 ( 2307 PWs) bands (ev): -17.4031 -17.4031 -16.3782 -16.3770 -15.0974 -15.0958 -15.0891 -15.0885 -5.4520 -5.4514 -5.1451 -5.1423 -3.2336 -3.2328 -3.2025 -3.1987 -0.2286 -0.2217 0.1326 0.1421 0.4280 0.4307 0.6856 0.6894 0.7981 0.8016 1.0194 1.0210 2.8602 2.8625 2.8671 2.8684 12.6423 12.6486 12.6706 12.6744 13.1001 13.1064 13.1837 13.1844 k = 0.4592 0.5073 0.0600 ( 2307 PWs) bands (ev): -17.4030 -17.4030 -16.3782 -16.3768 -15.0981 -15.0964 -15.0880 -15.0872 -5.4580 -5.4571 -5.1445 -5.1412 -3.2408 -3.2399 -3.1976 -3.1930 -0.2529 -0.2454 0.1226 0.1325 0.3970 0.3997 0.7373 0.7410 0.8098 0.8133 1.0452 1.0470 2.8543 2.8572 2.8634 2.8648 12.6266 12.6332 12.6636 12.6686 13.1147 13.1212 13.2007 13.2018 k = 0.4524 0.5146 0.0700 ( 2307 PWs) bands (ev): -17.4031 -17.4031 -16.3780 -16.3764 -15.0991 -15.0971 -15.0866 -15.0855 -5.4664 -5.4654 -5.1422 -5.1385 -3.2495 -3.2484 -3.1916 -3.1863 -0.2810 -0.2732 0.1174 0.1273 0.3650 0.3678 0.7871 0.7912 0.8250 0.8280 1.0740 1.0759 2.8473 2.8506 2.8591 2.8605 12.6084 12.6152 12.6568 12.6628 13.1303 13.1366 13.2208 13.2227 k = 0.4456 0.5220 0.0800 ( 2303 PWs) bands (ev): -17.4033 -17.4033 -16.3776 -16.3758 -15.1002 -15.0981 -15.0849 -15.0835 -5.4778 -5.4766 -5.1377 -5.1337 -3.2594 -3.2582 -3.1848 -3.1788 -0.3119 -0.3041 0.1167 0.1263 0.3328 0.3356 0.8154 0.8210 0.8616 0.8654 1.1050 1.1070 2.8392 2.8429 2.8543 2.8558 12.5880 12.5950 12.6504 12.6571 13.1469 13.1527 13.2440 13.2468 k = 0.4389 0.5293 0.0900 ( 2299 PWs) bands (ev): -17.4038 -17.4038 -16.3769 -16.3750 -15.1015 -15.0991 -15.0829 -15.0813 -5.4925 -5.4910 -5.1308 -5.1264 -3.2706 -3.2693 -3.1773 -3.1706 -0.3448 -0.3371 0.1201 0.1292 0.3007 0.3034 0.8269 0.8326 0.9169 0.9206 1.1375 1.1395 2.8299 2.8340 2.8489 2.8504 12.5656 12.5728 12.6444 12.6518 13.1642 13.1695 13.2699 13.2737 k = 0.4321 0.5366 0.1000 ( 2301 PWs) bands (ev): -17.4046 -17.4046 -16.3759 -16.3737 -15.1027 -15.1002 -15.0806 -15.0787 -5.5106 -5.5090 -5.1211 -5.1165 -3.2831 -3.2816 -3.1690 -3.1618 -0.3788 -0.3712 0.1268 0.1353 0.2690 0.2717 0.8354 0.8411 0.9758 0.9794 1.1710 1.1730 2.8193 2.8238 2.8430 2.8446 12.5415 12.5488 12.6392 12.6470 13.1824 13.1872 13.2981 13.3027 k = 0.4253 0.5440 0.1100 ( 2301 PWs) bands (ev): -17.4059 -17.4058 -16.3744 -16.3720 -15.1040 -15.1013 -15.0780 -15.0759 -5.5323 -5.5304 -5.1087 -5.1039 -3.2967 -3.2951 -3.1603 -3.1525 -0.4132 -0.4058 0.1364 0.1439 0.2382 0.2409 0.8430 0.8489 1.0360 1.0393 1.2051 1.2072 2.8076 2.8125 2.8366 2.8382 12.5158 12.5233 12.6347 12.6428 13.2015 13.2057 13.3281 13.3336 k = 0.4185 0.5513 0.1200 ( 2301 PWs) bands (ev): -17.4076 -17.4075 -16.3723 -16.3698 -15.1053 -15.1024 -15.0751 -15.0729 -5.5572 -5.5551 -5.0938 -5.0887 -3.3115 -3.3097 -3.1510 -3.1428 -0.4474 -0.4403 0.1478 0.1535 0.2090 0.2123 0.8504 0.8565 1.0966 1.0997 1.2394 1.2417 2.7946 2.7999 2.8297 2.8314 12.4888 12.4964 12.6311 12.6395 13.2215 13.2252 13.3596 13.3658 k = 0.4117 0.5586 0.1299 ( 2301 PWs) bands (ev): -17.4099 -17.4099 -16.3696 -16.3669 -15.1066 -15.1035 -15.0721 -15.0696 -5.5854 -5.5831 -5.0764 -5.0713 -3.3273 -3.3254 -3.1414 -3.1327 -0.4810 -0.4740 0.1568 0.1573 0.1854 0.1928 0.8578 0.8641 1.1573 1.1599 1.2738 1.2766 2.7804 2.7861 2.8224 2.8241 12.4608 12.4685 12.6283 12.6369 13.2424 13.2457 13.3922 13.3990 k = 0.4049 0.5660 0.1399 ( 2301 PWs) bands (ev): -17.4129 -17.4129 -16.3661 -16.3633 -15.1077 -15.1046 -15.0687 -15.0661 -5.6164 -5.6139 -5.0570 -5.0516 -3.3441 -3.3420 -3.1316 -3.1224 -0.5135 -0.5067 0.1403 0.1438 0.1869 0.1970 0.8652 0.8718 1.2175 1.2193 1.3084 1.3119 2.7650 2.7711 2.8147 2.8164 12.4319 12.4398 12.6265 12.6352 13.2642 13.2671 13.4256 13.4330 k = 0.3981 0.5733 0.1499 ( 2301 PWs) bands (ev): -17.4167 -17.4167 -16.3618 -16.3589 -15.1088 -15.1055 -15.0652 -15.0623 -5.6501 -5.6474 -5.0356 -5.0302 -3.3618 -3.3596 -3.1215 -3.1119 -0.5447 -0.5380 0.1154 0.1186 0.2033 0.2124 0.8728 0.8796 1.2761 1.2769 1.3437 1.3485 2.7483 2.7547 2.8066 2.8084 12.4023 12.4104 12.6256 12.6344 13.2868 13.2893 13.4595 13.4674 k = 0.3913 0.5806 0.1599 ( 2301 PWs) bands (ev): -17.4214 -17.4213 -16.3565 -16.3535 -15.1097 -15.1063 -15.0614 -15.0583 -5.6863 -5.6834 -5.0127 -5.0071 -3.3805 -3.3781 -3.1114 -3.1015 -0.5743 -0.5678 0.0902 0.0931 0.2228 0.2312 0.8806 0.8877 1.3294 1.3317 1.3815 1.3886 2.7304 2.7371 2.7982 2.8000 12.3723 12.3805 12.6257 12.6345 13.3100 13.3123 13.4936 13.5020 k = 0.3845 0.5880 0.1699 ( 2301 PWs) bands (ev): -17.4270 -17.4269 -16.3502 -16.3470 -15.1105 -15.1070 -15.0573 -15.0541 -5.7246 -5.7216 -4.9884 -4.9827 -3.4000 -3.3975 -3.1013 -3.0910 -0.6022 -0.5957 0.0659 0.0686 0.2442 0.2521 0.8887 0.8960 1.3745 1.3787 1.4260 1.4350 2.7112 2.7183 2.7895 2.7913 12.3420 12.3504 12.6266 12.6355 13.3337 13.3358 13.5277 13.5365 k = 0.3777 0.5953 0.1799 ( 2297 PWs) bands (ev): -17.4336 -17.4336 -16.3427 -16.3394 -15.1111 -15.1074 -15.0531 -15.0497 -5.7649 -5.7618 -4.9630 -4.9572 -3.4202 -3.4176 -3.0912 -3.0806 -0.6281 -0.6217 0.0430 0.0455 0.2670 0.2746 0.8970 0.9045 1.4118 1.4161 1.4784 1.4876 2.6909 2.6983 2.7806 2.7824 12.3117 12.3203 12.6285 12.6373 13.3577 13.3597 13.5615 13.5707 k = 0.3709 0.6026 0.1899 ( 2295 PWs) bands (ev): -17.4414 -17.4413 -16.3339 -16.3306 -15.1115 -15.1078 -15.0486 -15.0450 -5.8070 -5.8038 -4.9368 -4.9308 -3.4412 -3.4384 -3.0813 -3.0705 -0.6521 -0.6456 0.0217 0.0240 0.2912 0.2983 0.9055 0.9133 1.4439 1.4479 1.5346 1.5433 2.6695 2.6772 2.7715 2.7734 12.2815 12.2903 12.6311 12.6399 13.3816 13.3837 13.5949 13.6044 k = 0.3641 0.6099 0.1999 ( 2287 PWs) bands (ev): -17.4502 -17.4502 -16.3239 -16.3204 -15.1117 -15.1079 -15.0440 -15.0402 -5.8507 -5.8475 -4.9098 -4.9037 -3.4628 -3.4599 -3.0717 -3.0606 -0.6739 -0.6674 0.0022 0.0043 0.3164 0.3233 0.9143 0.9223 1.4729 1.4765 1.5916 1.5999 2.6470 2.6549 2.7623 2.7642 12.2517 12.2607 12.6346 12.6433 13.4053 13.4075 13.6276 13.6374 k = 0.3573 0.6173 0.2099 ( 2285 PWs) bands (ev): -17.4603 -17.4603 -16.3124 -16.3089 -15.1117 -15.1077 -15.0391 -15.0352 -5.8958 -5.8926 -4.8824 -4.8763 -3.4849 -3.4819 -3.0623 -3.0511 -0.6935 -0.6871 -0.0154 -0.0134 0.3427 0.3493 0.9233 0.9315 1.4995 1.5030 1.6483 1.6564 2.6235 2.6317 2.7530 2.7549 12.2222 12.2315 12.6388 12.6474 13.4284 13.4308 13.6593 13.6695 k = 0.3573 0.6173 0.2099 ( 2285 PWs) bands (ev): -17.4603 -17.4603 -16.3124 -16.3089 -15.1117 -15.1077 -15.0391 -15.0352 -5.8958 -5.8926 -4.8824 -4.8763 -3.4849 -3.4819 -3.0623 -3.0511 -0.6935 -0.6871 -0.0154 -0.0134 0.3427 0.3493 0.9233 0.9315 1.4995 1.5030 1.6483 1.6564 2.6235 2.6317 2.7530 2.7549 12.2222 12.2315 12.6388 12.6474 13.4284 13.4308 13.6593 13.6695 k = 0.3450 0.6133 0.2154 ( 2288 PWs) bands (ev): -17.4671 -17.4671 -16.3046 -16.3011 -15.1114 -15.1074 -15.0364 -15.0323 -5.9237 -5.9205 -4.8650 -4.8588 -3.4976 -3.4945 -3.0581 -3.0467 -0.7026 -0.6961 -0.0236 -0.0217 0.3578 0.3643 0.9265 0.9348 1.5143 1.5178 1.6794 1.6874 2.6104 2.6187 2.7478 2.7498 12.2068 12.2162 12.6415 12.6502 13.4394 13.4420 13.6757 13.6860 k = 0.3327 0.6093 0.2208 ( 2296 PWs) bands (ev): -17.4758 -17.4757 -16.2947 -16.2912 -15.1108 -15.1067 -15.0334 -15.0293 -5.9567 -5.9535 -4.8432 -4.8369 -3.5112 -3.5080 -3.0554 -3.0440 -0.7098 -0.7033 -0.0301 -0.0281 0.3738 0.3801 0.9262 0.9347 1.5307 1.5345 1.7112 1.7191 2.5974 2.6057 2.7424 2.7444 12.1923 12.2018 12.6449 12.6536 13.4477 13.4504 13.6908 13.7012 k = 0.3204 0.6053 0.2262 ( 2300 PWs) bands (ev): -17.4860 -17.4860 -16.2829 -16.2794 -15.1097 -15.1057 -15.0302 -15.0260 -5.9939 -5.9907 -4.8179 -4.8116 -3.5254 -3.5221 -3.0542 -3.0427 -0.7150 -0.7085 -0.0352 -0.0330 0.3908 0.3970 0.9227 0.9317 1.5484 1.5526 1.7431 1.7510 2.5846 2.5930 2.7368 2.7390 12.1788 12.1884 12.6490 12.6577 13.4533 13.4561 13.7048 13.7153 k = 0.3080 0.6013 0.2317 ( 2300 PWs) bands (ev): -17.4976 -17.4975 -16.2696 -16.2661 -15.1083 -15.1042 -15.0269 -15.0226 -6.0344 -6.0311 -4.7899 -4.7836 -3.5401 -3.5368 -3.0544 -3.0429 -0.7185 -0.7120 -0.0388 -0.0363 0.4087 0.4147 0.9165 0.9259 1.5670 1.5717 1.7750 1.7829 2.5723 2.5807 2.7311 2.7335 12.1664 12.1759 12.6539 12.6625 13.4565 13.4592 13.7178 13.7282 k = 0.2957 0.5973 0.2371 ( 2302 PWs) bands (ev): -17.5102 -17.5102 -16.2551 -16.2516 -15.1065 -15.1024 -15.0234 -15.0189 -6.0773 -6.0741 -4.7600 -4.7537 -3.5552 -3.5518 -3.0560 -3.0445 -0.7203 -0.7139 -0.0412 -0.0383 0.4275 0.4334 0.9079 0.9177 1.5861 1.5913 1.8064 1.8143 2.5608 2.5691 2.7254 2.7282 12.1549 12.1644 12.6595 12.6682 13.4572 13.4599 13.7297 13.7400 k = 0.2834 0.5933 0.2426 ( 2307 PWs) bands (ev): -17.5238 -17.5237 -16.2397 -16.2362 -15.1043 -15.1002 -15.0196 -15.0151 -6.1220 -6.1189 -4.7288 -4.7224 -3.5703 -3.5669 -3.0590 -3.0475 -0.7205 -0.7141 -0.0425 -0.0392 0.4472 0.4528 0.8973 0.9078 1.6051 1.6109 1.8369 1.8448 2.5503 2.5585 2.7199 2.7230 12.1444 12.1539 12.6658 12.6745 13.4557 13.4583 13.7405 13.7508 k = 0.2711 0.5893 0.2480 ( 2303 PWs) bands (ev): -17.5379 -17.5378 -16.2236 -16.2202 -15.1017 -15.0976 -15.0158 -15.0111 -6.1679 -6.1648 -4.6967 -4.6904 -3.5854 -3.5819 -3.0632 -3.0517 -0.7192 -0.7128 -0.0427 -0.0390 0.4675 0.4730 0.8854 0.8964 1.6235 1.6300 1.8661 1.8740 2.5410 2.5491 2.7147 2.7182 12.1350 12.1444 12.6730 12.6817 13.4522 13.4547 13.7504 13.7604 k = 0.2588 0.5853 0.2535 ( 2305 PWs) bands (ev): -17.5525 -17.5524 -16.2072 -16.2038 -15.0988 -15.0947 -15.0117 -15.0069 -6.2143 -6.2113 -4.6643 -4.6580 -3.6002 -3.5966 -3.0687 -3.0572 -0.7165 -0.7102 -0.0422 -0.0381 0.4884 0.4937 0.8725 0.8842 1.6408 1.6479 1.8937 1.9015 2.5334 2.5412 2.7100 2.7139 12.1265 12.1358 12.6809 12.6895 13.4469 13.4493 13.7591 13.7689 k = 0.2464 0.5813 0.2589 ( 2305 PWs) bands (ev): -17.5673 -17.5672 -16.1906 -16.1872 -15.0957 -15.0915 -15.0074 -15.0026 -6.2610 -6.2580 -4.6320 -4.6258 -3.6146 -3.6109 -3.0753 -3.0639 -0.7124 -0.7062 -0.0409 -0.0364 0.5094 0.5147 0.8592 0.8718 1.6564 1.6642 1.9193 1.9271 2.5274 2.5350 2.7060 2.7104 12.1190 12.1281 12.6895 12.6981 13.4401 13.4423 13.7667 13.7763 k = 0.2341 0.5773 0.2644 ( 2303 PWs) bands (ev): -17.5821 -17.5821 -16.1740 -16.1707 -15.0922 -15.0881 -15.0030 -14.9981 -6.3074 -6.3045 -4.6001 -4.5939 -3.6282 -3.6244 -3.0830 -3.0717 -0.7071 -0.7010 -0.0391 -0.0343 0.5302 0.5354 0.8464 0.8598 1.6699 1.6783 1.9428 1.9505 2.5233 2.5306 2.7031 2.7080 12.1125 12.1214 12.6988 12.7074 13.4320 13.4340 13.7733 13.7827 k = 0.2218 0.5733 0.2698 ( 2303 PWs) bands (ev): -17.5969 -17.5968 -16.1577 -16.1545 -15.0885 -15.0845 -14.9984 -14.9934 -6.3531 -6.3504 -4.5689 -4.5629 -3.6408 -3.6370 -3.0918 -3.0806 -0.7007 -0.6947 -0.0370 -0.0317 0.5501 0.5554 0.8348 0.8492 1.6808 1.6897 1.9641 1.9716 2.5208 2.5278 2.7015 2.7069 12.1069 12.1155 12.7087 12.7172 13.4227 13.4246 13.7788 13.7879 k = 0.2095 0.5694 0.2753 ( 2307 PWs) bands (ev): -17.6115 -17.6114 -16.1418 -16.1386 -15.0847 -15.0807 -14.9936 -14.9886 -6.3980 -6.3954 -4.5389 -4.5329 -3.6524 -3.6485 -3.1015 -3.0904 -0.6933 -0.6875 -0.0345 -0.0289 0.5680 0.5734 0.8258 0.8411 1.6884 1.6979 1.9832 1.9906 2.5198 2.5265 2.7017 2.7075 12.1022 12.1105 12.7192 12.7275 13.4126 13.4144 13.7833 13.7921 k = 0.1971 0.5654 0.2807 ( 2305 PWs) bands (ev): -17.6257 -17.6256 -16.1264 -16.1234 -15.0808 -15.0768 -14.9886 -14.9837 -6.4417 -6.4391 -4.5101 -4.5043 -3.6625 -3.6586 -3.1122 -3.1012 -0.6851 -0.6793 -0.0318 -0.0259 0.5828 0.5884 0.8208 0.8369 1.6924 1.7024 2.0005 2.0075 2.5198 2.5262 2.7039 2.7101 12.0984 12.1064 12.7301 12.7383 13.4017 13.4035 13.7869 13.7954 k = 0.1848 0.5614 0.2861 ( 2309 PWs) bands (ev): -17.6395 -17.6394 -16.1116 -16.1087 -15.0768 -15.0730 -14.9835 -14.9786 -6.4839 -6.4815 -4.4828 -4.4773 -3.6712 -3.6671 -3.1237 -3.1129 -0.6760 -0.6705 -0.0291 -0.0229 0.5932 0.5988 0.8215 0.8381 1.6926 1.7030 2.0161 2.0229 2.5202 2.5264 2.7086 2.7150 12.0953 12.1030 12.7413 12.7493 13.3904 13.3921 13.7896 13.7978 k = 0.1725 0.5574 0.2916 ( 2312 PWs) bands (ev): -17.6528 -17.6527 -16.0976 -16.0948 -15.0728 -15.0691 -14.9783 -14.9735 -6.5244 -6.5221 -4.4574 -4.4521 -3.6780 -3.6738 -3.1358 -3.1253 -0.6664 -0.6610 -0.0264 -0.0200 0.5982 0.6035 0.8291 0.8456 1.6886 1.6993 2.0304 2.0368 2.5207 2.5266 2.7157 2.7222 12.0930 12.1003 12.7527 12.7605 13.3787 13.3805 13.7916 13.7994 k = 0.1602 0.5534 0.2970 ( 2314 PWs) bands (ev): -17.6654 -17.6653 -16.0844 -16.0818 -15.0689 -15.0654 -14.9730 -14.9683 -6.5630 -6.5609 -4.4339 -4.4289 -3.6830 -3.6787 -3.1487 -3.1383 -0.6562 -0.6511 -0.0237 -0.0172 0.5978 0.6025 0.8436 0.8596 1.6806 1.6915 2.0438 2.0498 2.5208 2.5264 2.7253 2.7318 12.0915 12.0983 12.7641 12.7716 13.3670 13.3688 13.7929 13.8004 k = 0.1479 0.5494 0.3025 ( 2313 PWs) bands (ev): -17.6773 -17.6772 -16.0721 -16.0696 -15.0651 -15.0617 -14.9676 -14.9631 -6.5996 -6.5975 -4.4125 -4.4078 -3.6861 -3.6817 -3.1620 -3.1519 -0.6458 -0.6409 -0.0211 -0.0146 0.5928 0.5968 0.8643 0.8795 1.6687 1.6797 2.0563 2.0619 2.5203 2.5256 2.7371 2.7432 12.0906 12.0970 12.7754 12.7826 13.3553 13.3572 13.7936 13.8007 k = 0.1355 0.5454 0.3079 ( 2317 PWs) bands (ev): -17.6885 -17.6884 -16.0607 -16.0584 -15.0615 -15.0583 -14.9623 -14.9580 -6.6338 -6.6319 -4.3932 -4.3889 -3.6872 -3.6827 -3.1757 -3.1659 -0.6352 -0.6305 -0.0187 -0.0122 0.5844 0.5880 0.8897 0.9041 1.6531 1.6641 2.0682 2.0733 2.5191 2.5241 2.7505 2.7562 12.0903 12.0962 12.7864 12.7933 13.3439 13.3459 13.7939 13.8006 k = 0.1232 0.5414 0.3134 ( 2323 PWs) bands (ev): -17.6989 -17.6988 -16.0503 -16.0481 -15.0581 -15.0551 -14.9571 -14.9531 -6.6656 -6.6639 -4.3763 -4.3723 -3.6863 -3.6817 -3.1896 -3.1803 -0.6246 -0.6202 -0.0165 -0.0101 0.5738 0.5771 0.9187 0.9322 1.6341 1.6452 2.0794 2.0840 2.5174 2.5220 2.7650 2.7702 12.0904 12.0959 12.7970 12.8034 13.3329 13.3349 13.7939 13.8002 k = 0.1109 0.5374 0.3188 ( 2318 PWs) bands (ev): -17.7084 -17.7083 -16.0408 -16.0388 -15.0549 -15.0522 -14.9520 -14.9483 -6.6948 -6.6932 -4.3615 -4.3579 -3.6836 -3.6790 -3.2036 -3.1947 -0.6141 -0.6101 -0.0145 -0.0082 0.5622 0.5654 0.9500 0.9629 1.6122 1.6232 2.0899 2.0940 2.5154 2.5194 2.7799 2.7846 12.0911 12.0961 12.8070 12.8130 13.3225 13.3246 13.7937 13.7995 k = 0.0986 0.5334 0.3243 ( 2314 PWs) bands (ev): -17.7170 -17.7169 -16.0323 -16.0305 -15.0519 -15.0495 -14.9471 -14.9438 -6.7213 -6.7199 -4.3489 -4.3457 -3.6794 -3.6748 -3.2174 -3.2090 -0.6041 -0.6003 -0.0127 -0.0067 0.5503 0.5534 0.9831 0.9954 1.5879 1.5987 2.0996 2.1033 2.5130 2.5166 2.7947 2.7989 12.0920 12.0965 12.8162 12.8218 13.3129 13.3150 13.7934 13.7986 k = 0.0863 0.5294 0.3297 ( 2313 PWs) bands (ev): -17.7247 -17.7246 -16.0248 -16.0232 -15.0493 -15.0472 -14.9426 -14.9396 -6.7449 -6.7437 -4.3383 -4.3355 -3.6738 -3.6694 -3.2308 -3.2230 -0.5946 -0.5912 -0.0111 -0.0056 0.5388 0.5417 1.0173 1.0291 1.5615 1.5721 2.1085 2.1117 2.5106 2.5137 2.8089 2.8125 12.0932 12.0972 12.8247 12.8297 13.3041 13.3062 13.7930 13.7977 k = 0.0739 0.5254 0.3351 ( 2309 PWs) bands (ev): -17.7314 -17.7313 -16.0183 -16.0169 -15.0470 -15.0451 -14.9384 -14.9358 -6.7656 -6.7645 -4.3296 -4.3272 -3.6674 -3.6632 -3.2435 -3.2364 -0.5858 -0.5828 -0.0097 -0.0047 0.5281 0.5308 1.0520 1.0632 1.5335 1.5440 2.1164 2.1192 2.5082 2.5109 2.8221 2.8251 12.0945 12.0980 12.8321 12.8366 13.2964 13.2983 13.7926 13.7967 k = 0.0616 0.5214 0.3406 ( 2312 PWs) bands (ev): -17.7371 -17.7370 -16.0128 -16.0117 -15.0450 -15.0434 -14.9347 -14.9325 -6.7833 -6.7824 -4.3226 -4.3206 -3.6605 -3.6567 -3.2551 -3.2489 -0.5780 -0.5754 -0.0085 -0.0041 0.5185 0.5210 1.0866 1.0973 1.5047 1.5148 2.1233 2.1256 2.5060 2.5082 2.8338 2.8363 12.0959 12.0988 12.8386 12.8424 13.2897 13.2914 13.7923 13.7958 k = 0.0493 0.5174 0.3460 ( 2308 PWs) bands (ev): -17.7418 -17.7418 -16.0083 -16.0074 -15.0433 -15.0420 -14.9316 -14.9298 -6.7978 -6.7971 -4.3171 -4.3156 -3.6537 -3.6504 -3.2653 -3.2600 -0.5712 -0.5692 -0.0075 -0.0038 0.5105 0.5126 1.1205 1.1305 1.4758 1.4854 2.1291 2.1309 2.5041 2.5059 2.8438 2.8458 12.0972 12.0996 12.8440 12.8471 13.2842 13.2857 13.7921 13.7950 k = 0.0370 0.5134 0.3515 ( 2308 PWs) bands (ev): -17.7455 -17.7454 -16.0047 -16.0040 -15.0419 -15.0410 -14.9290 -14.9277 -6.8092 -6.8086 -4.3130 -4.3119 -3.6475 -3.6448 -3.2736 -3.2695 -0.5657 -0.5642 -0.0066 -0.0038 0.5041 0.5057 1.1525 1.1614 1.4481 1.4568 2.1337 2.1351 2.5026 2.5039 2.8519 2.8534 12.0984 12.1002 12.8484 12.8507 13.2799 13.2811 13.7920 13.7942 k = 0.0246 0.5094 0.3569 ( 2302 PWs) bands (ev): -17.7481 -17.7481 -16.0022 -16.0017 -15.0409 -15.0403 -14.9271 -14.9262 -6.8173 -6.8169 -4.3102 -4.3094 -3.6425 -3.6406 -3.2797 -3.2768 -0.5616 -0.5606 -0.0058 -0.0039 0.4995 0.5006 1.1808 1.1880 1.4238 1.4309 2.1371 2.1381 2.5015 2.5024 2.8579 2.8589 12.0994 12.1006 12.8516 12.8532 13.2769 13.2777 13.7921 13.7935 k = 0.0123 0.5054 0.3624 ( 2305 PWs) bands (ev): -17.7497 -17.7497 -16.0006 -16.0004 -15.0402 -15.0399 -14.9258 -14.9253 -6.8221 -6.8219 -4.3084 -4.3080 -3.6390 -3.6381 -3.2832 -3.2817 -0.5590 -0.5585 -0.0052 -0.0042 0.4968 0.4974 1.2022 1.2065 1.4068 1.4110 2.1393 2.1397 2.5010 2.5014 2.8616 2.8621 12.1002 12.1007 12.8537 12.8545 13.2752 13.2756 13.7922 13.7930 k = 0.0000 0.5015 0.3678 ( 2308 PWs) bands (ev): -17.7502 -17.7502 -16.0000 -16.0000 -15.0399 -15.0399 -14.9252 -14.9252 -6.8237 -6.8237 -4.3077 -4.3077 -3.6375 -3.6375 -3.2839 -3.2839 -0.5580 -0.5580 -0.0046 -0.0046 0.4961 0.4961 1.2119 1.2119 1.4018 1.4018 2.1401 2.1401 2.5009 2.5009 2.8630 2.8630 12.1006 12.1006 12.8546 12.8546 13.2747 13.2747 13.7925 13.7925 k = 0.0000 0.5015 0.3678 ( 2308 PWs) bands (ev): -17.7502 -17.7502 -16.0000 -16.0000 -15.0399 -15.0399 -14.9252 -14.9252 -6.8237 -6.8237 -4.3077 -4.3077 -3.6375 -3.6375 -3.2839 -3.2839 -0.5580 -0.5580 -0.0046 -0.0046 0.4961 0.4961 1.2119 1.2119 1.4018 1.4018 2.1401 2.1401 2.5009 2.5009 2.8630 2.8630 12.1006 12.1006 12.8546 12.8546 13.2747 13.2747 13.7925 13.7925 k = 0.0068 0.4942 0.3778 ( 2306 PWs) bands (ev): -17.7497 -17.7497 -16.0006 -16.0004 -15.0403 -15.0399 -14.9253 -14.9253 -6.8228 -6.8226 -4.3107 -4.3096 -3.6366 -3.6354 -3.2836 -3.2833 -0.5588 -0.5585 -0.0056 -0.0050 0.4958 0.4965 1.2130 1.2137 1.4021 1.4023 2.1395 2.1402 2.5007 2.5018 2.8625 2.8627 12.1015 12.1015 12.8544 12.8550 13.2725 13.2737 13.7923 13.7940 k = 0.0135 0.4869 0.3877 ( 2302 PWs) bands (ev): -17.7483 -17.7482 -16.0022 -16.0018 -15.0411 -15.0404 -14.9256 -14.9256 -6.8199 -6.8195 -4.3184 -4.3164 -3.6326 -3.6303 -3.2824 -3.2818 -0.5609 -0.5602 -0.0078 -0.0067 0.4956 0.4970 1.2169 1.2184 1.4032 1.4037 2.1382 2.1396 2.5011 2.5032 2.8612 2.8616 12.1043 12.1044 12.8543 12.8555 13.2672 13.2695 13.7932 13.7965 k = 0.0203 0.4796 0.3976 ( 2304 PWs) bands (ev): -17.7458 -17.7458 -16.0049 -16.0042 -15.0422 -15.0412 -14.9261 -14.9260 -6.8150 -6.8145 -4.3308 -4.3278 -3.6258 -3.6225 -3.2804 -3.2796 -0.5641 -0.5632 -0.0114 -0.0097 0.4955 0.4976 1.2235 1.2257 1.4053 1.4060 2.1362 2.1384 2.5021 2.5052 2.8590 2.8596 12.1089 12.1090 12.8542 12.8562 13.2590 13.2624 13.7951 13.7999 k = 0.0270 0.4723 0.4076 ( 2308 PWs) bands (ev): -17.7424 -17.7423 -16.0085 -16.0076 -15.0437 -15.0424 -14.9267 -14.9267 -6.8082 -6.8075 -4.3473 -4.3436 -3.6164 -3.6122 -3.2776 -3.2765 -0.5685 -0.5672 -0.0162 -0.0139 0.4956 0.4984 1.2328 1.2356 1.4081 1.4091 2.1336 2.1364 2.5038 2.5079 2.8560 2.8569 12.1153 12.1155 12.8543 12.8569 13.2482 13.2525 13.7977 13.8039 k = 0.0338 0.4650 0.4175 ( 2310 PWs) bands (ev): -17.7380 -17.7379 -16.0131 -16.0120 -15.0456 -15.0439 -14.9275 -14.9275 -6.7995 -6.7986 -4.3678 -4.3632 -3.6049 -3.5999 -3.2740 -3.2725 -0.5739 -0.5723 -0.0222 -0.0194 0.4960 0.4993 1.2444 1.2478 1.4118 1.4130 2.1304 2.1338 2.5061 2.5112 2.8523 2.8533 12.1235 12.1237 12.8543 12.8576 13.2353 13.2403 13.8006 13.8081 k = 0.0405 0.4577 0.4275 ( 2304 PWs) bands (ev): -17.7327 -17.7326 -16.0187 -16.0174 -15.0477 -15.0457 -14.9285 -14.9285 -6.7888 -6.7877 -4.3916 -4.3865 -3.5917 -3.5859 -3.2697 -3.2679 -0.5802 -0.5783 -0.0293 -0.0260 0.4966 0.5005 1.2581 1.2619 1.4165 1.4179 2.1265 2.1305 2.5092 2.5151 2.8477 2.8490 12.1335 12.1338 12.8544 12.8584 13.2205 13.2262 13.8035 13.8121 k = 0.0473 0.4504 0.4374 ( 2306 PWs) bands (ev): -17.7264 -17.7263 -16.0254 -16.0238 -15.0501 -15.0478 -14.9297 -14.9297 -6.7762 -6.7750 -4.4185 -4.4128 -3.5770 -3.5707 -3.2646 -3.2625 -0.5871 -0.5849 -0.0376 -0.0337 0.4975 0.5019 1.2735 1.2776 1.4220 1.4238 2.1220 2.1265 2.5130 2.5197 2.8425 2.8440 12.1452 12.1454 12.8544 12.8591 13.2044 13.2106 13.8059 13.8156 k = 0.0541 0.4431 0.4473 ( 2298 PWs) bands (ev): -17.7192 -17.7191 -16.0330 -16.0312 -15.0527 -15.0501 -14.9311 -14.9310 -6.7618 -6.7604 -4.4480 -4.4419 -3.5614 -3.5545 -3.2589 -3.2565 -0.5945 -0.5921 -0.0468 -0.0424 0.4988 0.5036 1.2900 1.2943 1.4286 1.4307 2.1169 2.1218 2.5175 2.5249 2.8365 2.8383 12.1585 12.1588 12.8543 12.8597 13.1874 13.1941 13.8075 13.8180 k = 0.0608 0.4358 0.4573 ( 2296 PWs) bands (ev): -17.7111 -17.7110 -16.0416 -16.0396 -15.0555 -15.0526 -14.9327 -14.9326 -6.7456 -6.7440 -4.4799 -4.4735 -3.5451 -3.5377 -3.2526 -3.2499 -0.6022 -0.5995 -0.0569 -0.0521 0.5005 0.5057 1.3072 1.3113 1.4365 1.4390 2.1113 2.1166 2.5226 2.5307 2.8298 2.8319 12.1733 12.1737 12.8539 12.8601 13.1699 13.1769 13.8079 13.8192 k = 0.0676 0.4285 0.4672 ( 2302 PWs) bands (ev): -17.7022 -17.7021 -16.0512 -16.0490 -15.0584 -15.0552 -14.9344 -14.9343 -6.7276 -6.7258 -4.5138 -4.5071 -3.5283 -3.5206 -3.2457 -3.2427 -0.6101 -0.6071 -0.0678 -0.0626 0.5027 0.5082 1.3242 1.3279 1.4458 1.4490 2.1054 2.1110 2.5284 2.5370 2.8225 2.8248 12.1896 12.1900 12.8531 12.8601 13.1523 13.1595 13.8068 13.8189 k = 0.0743 0.4212 0.4772 ( 2304 PWs) bands (ev): -17.6924 -17.6923 -16.0618 -16.0594 -15.0613 -15.0579 -14.9364 -14.9362 -6.7078 -6.7060 -4.5496 -4.5426 -3.5114 -3.5034 -3.2384 -3.2352 -0.6178 -0.6146 -0.0795 -0.0739 0.5054 0.5111 1.3403 1.3432 1.4569 1.4611 2.0993 2.1051 2.5348 2.5437 2.8146 2.8172 12.2073 12.2077 12.8519 12.8597 13.1349 13.1423 13.8041 13.8167 k = 0.0811 0.4140 0.4871 ( 2308 PWs) bands (ev): -17.6818 -17.6817 -16.0733 -16.0708 -15.0643 -15.0606 -14.9385 -14.9383 -6.6864 -6.6844 -4.5869 -4.5797 -3.4944 -3.4862 -3.2308 -3.2272 -0.6253 -0.6218 -0.0918 -0.0858 0.5086 0.5146 1.3544 1.3565 1.4702 1.4755 2.0933 2.0993 2.5415 2.5509 2.8062 2.8091 12.2263 12.2268 12.8502 12.8588 13.1181 13.1256 13.7996 13.8126 k = 0.0878 0.4067 0.4971 ( 2312 PWs) bands (ev): -17.6705 -17.6704 -16.0857 -16.0830 -15.0672 -15.0633 -14.9408 -14.9405 -6.6634 -6.6612 -4.6256 -4.6183 -3.4777 -3.4693 -3.2228 -3.2190 -0.6323 -0.6286 -0.1047 -0.0983 0.5125 0.5186 1.3660 1.3671 1.4857 1.4923 2.0877 2.0937 2.5487 2.5583 2.7973 2.8005 12.2464 12.2469 12.8478 12.8572 13.1022 13.1098 13.7931 13.8065 k = 0.0946 0.3994 0.5070 ( 2306 PWs) bands (ev): -17.6584 -17.6583 -16.0990 -16.0962 -15.0700 -15.0659 -14.9432 -14.9429 -6.6388 -6.6365 -4.6654 -4.6581 -3.4612 -3.4526 -3.2147 -3.2105 -0.6386 -0.6347 -0.1180 -0.1113 0.5170 0.5232 1.3743 1.3750 1.5035 1.5111 2.0828 2.0889 2.5560 2.5658 2.7880 2.7916 12.2676 12.2682 12.8446 12.8549 13.0875 13.0952 13.7846 13.7984 k = 0.1014 0.3921 0.5169 ( 2304 PWs) bands (ev): -17.6457 -17.6455 -16.1131 -16.1102 -15.0726 -15.0684 -14.9459 -14.9455 -6.6127 -6.6102 -4.7064 -4.6989 -3.4451 -3.4364 -3.2064 -3.2020 -0.6442 -0.6401 -0.1316 -0.1247 0.5222 0.5285 1.3792 1.3802 1.5229 1.5314 2.0789 2.0852 2.5633 2.5732 2.7784 2.7823 12.2896 12.2903 12.8408 12.8518 13.0742 13.0820 13.7741 13.7881 k = 0.1081 0.3848 0.5269 ( 2302 PWs) bands (ev): -17.6323 -17.6321 -16.1281 -16.1250 -15.0751 -15.0707 -14.9486 -14.9482 -6.5851 -6.5825 -4.7483 -4.7408 -3.4296 -3.4208 -3.1981 -3.1934 -0.6489 -0.6445 -0.1456 -0.1384 0.5281 0.5345 1.3810 1.3824 1.5432 1.5526 2.0765 2.0829 2.5705 2.5805 2.7685 2.7729 12.3124 12.3132 12.8361 12.8479 13.0624 13.0703 13.7617 13.7759 k = 0.1149 0.3775 0.5368 ( 2302 PWs) bands (ev): -17.6183 -17.6182 -16.1437 -16.1406 -15.0774 -15.0728 -14.9515 -14.9510 -6.5561 -6.5534 -4.7910 -4.7834 -3.4145 -3.4057 -3.1898 -3.1850 -0.6525 -0.6478 -0.1598 -0.1524 0.5348 0.5413 1.3799 1.3817 1.5640 1.5739 2.0760 2.0825 2.5774 2.5874 2.7585 2.7633 12.3358 12.3367 12.8307 12.8431 13.0522 13.0602 13.7474 13.7618 k = 0.1216 0.3702 0.5468 ( 2306 PWs) bands (ev): -17.6039 -17.6037 -16.1600 -16.1568 -15.0795 -15.0747 -14.9546 -14.9540 -6.5259 -6.5230 -4.8345 -4.8269 -3.4001 -3.3913 -3.1817 -3.1766 -0.6549 -0.6501 -0.1742 -0.1665 0.5423 0.5488 1.3759 1.3780 1.5846 1.5948 2.0776 2.0844 2.5839 2.5937 2.7484 2.7538 12.3596 12.3606 12.8247 12.8377 13.0437 13.0517 13.7314 13.7458 k = 0.1284 0.3629 0.5567 ( 2308 PWs) bands (ev): -17.5890 -17.5889 -16.1768 -16.1735 -15.0813 -15.0763 -14.9577 -14.9571 -6.4943 -6.4914 -4.8786 -4.8709 -3.3863 -3.3775 -3.1738 -3.1685 -0.6562 -0.6510 -0.1887 -0.1808 0.5507 0.5572 1.3691 1.3713 1.6045 1.6149 2.0817 2.0888 2.5896 2.5993 2.7385 2.7444 12.3836 12.3847 12.8183 12.8316 13.0367 13.0449 13.7139 13.7283 k = 0.1351 0.3556 0.5666 ( 2312 PWs) bands (ev): -17.5738 -17.5736 -16.1942 -16.1908 -15.0828 -15.0777 -14.9610 -14.9603 -6.4616 -6.4586 -4.9232 -4.9155 -3.3732 -3.3644 -3.1662 -3.1607 -0.6562 -0.6507 -0.2033 -0.1952 0.5601 0.5666 1.3593 1.3616 1.6236 1.6341 2.0884 2.0958 2.5945 2.6040 2.7288 2.7353 12.4076 12.4090 12.8117 12.8252 13.0313 13.0396 13.6949 13.7094 k = 0.1419 0.3483 0.5766 ( 2316 PWs) bands (ev): -17.5583 -17.5581 -16.2118 -16.2084 -15.0840 -15.0788 -14.9643 -14.9636 -6.4277 -6.4246 -4.9682 -4.9605 -3.3607 -3.3520 -3.1589 -3.1533 -0.6548 -0.6491 -0.2179 -0.2097 0.5704 0.5768 1.3465 1.3489 1.6416 1.6520 2.0977 2.1055 2.5983 2.6076 2.7196 2.7266 12.4314 12.4330 12.8050 12.8187 13.0273 13.0357 13.6748 13.6892 k = 0.1486 0.3410 0.5865 ( 2318 PWs) bands (ev): -17.5426 -17.5425 -16.2297 -16.2262 -15.0849 -15.0797 -14.9678 -14.9669 -6.3928 -6.3897 -5.0136 -5.0059 -3.3489 -3.3403 -3.1520 -3.1464 -0.6522 -0.6461 -0.2324 -0.2241 0.5817 0.5882 1.3309 1.3334 1.6584 1.6686 2.1096 2.1177 2.6010 2.6099 2.7108 2.7185 12.4549 12.4568 12.7984 12.8121 13.0246 13.0331 13.6538 13.6681 k = 0.1554 0.3337 0.5965 ( 2322 PWs) bands (ev): -17.5269 -17.5268 -16.2477 -16.2442 -15.0855 -15.0802 -14.9712 -14.9704 -6.3570 -6.3537 -5.0593 -5.0516 -3.3378 -3.3293 -3.1456 -3.1399 -0.6483 -0.6419 -0.2470 -0.2386 0.5941 0.6005 1.3126 1.3151 1.6741 1.6840 2.1236 2.1322 2.6025 2.6109 2.7028 2.7109 12.4779 12.4800 12.7921 12.8056 13.0232 13.0318 13.6320 13.6461 k = 0.1622 0.3264 0.6064 ( 2324 PWs) bands (ev): -17.5113 -17.5112 -16.2657 -16.2621 -15.0858 -15.0805 -14.9747 -14.9738 -6.3202 -6.3169 -5.1052 -5.0975 -3.3274 -3.3191 -3.1397 -3.1339 -0.6432 -0.6364 -0.2614 -0.2530 0.6076 0.6140 1.2918 1.2943 1.6887 1.6982 2.1396 2.1484 2.6027 2.6106 2.6955 2.7040 12.5000 12.5026 12.7862 12.7994 13.0229 13.0317 13.6096 13.6235 k = 0.1689 0.3192 0.6163 ( 2326 PWs) bands (ev): -17.4958 -17.4957 -16.2835 -16.2798 -15.0859 -15.0805 -14.9782 -14.9773 -6.2827 -6.2793 -5.1511 -5.1434 -3.3177 -3.3096 -3.1343 -3.1284 -0.6369 -0.6297 -0.2758 -0.2673 0.6223 0.6287 1.2686 1.2712 1.7023 1.7113 2.1570 2.1661 2.6019 2.6091 2.6889 2.6977 12.5213 12.5242 12.7806 12.7935 13.0239 13.0328 13.5870 13.6006 k = 0.1757 0.3119 0.6263 ( 2324 PWs) bands (ev): -17.4807 -17.4806 -16.3009 -16.2972 -15.0857 -15.0802 -14.9817 -14.9807 -6.2445 -6.2411 -5.1971 -5.1893 -3.3087 -3.3008 -3.1294 -3.1235 -0.6296 -0.6219 -0.2900 -0.2815 0.6381 0.6445 1.2434 1.2460 1.7149 1.7234 2.1754 2.1847 2.6001 2.6066 2.6829 2.6917 12.5414 12.5448 12.7754 12.7878 13.0260 13.0351 13.5642 13.5775 k = 0.1824 0.3046 0.6362 ( 2324 PWs) bands (ev): -17.4660 -17.4659 -16.3177 -16.3140 -15.0852 -15.0797 -14.9851 -14.9841 -6.2057 -6.2023 -5.2429 -5.2351 -3.3004 -3.2927 -3.1250 -3.1192 -0.6213 -0.6131 -0.3041 -0.2955 0.6552 0.6616 1.2164 1.2190 1.7265 1.7346 2.1942 2.2036 2.5978 2.6036 2.6772 2.6860 12.5604 12.5644 12.7704 12.7822 13.0294 13.0387 13.5417 13.5544 k = 0.1892 0.2973 0.6462 ( 2324 PWs) bands (ev): -17.4520 -17.4519 -16.3338 -16.3301 -15.0846 -15.0791 -14.9884 -14.9875 -6.1665 -6.1631 -5.2885 -5.2807 -3.2928 -3.2854 -3.1212 -3.1154 -0.6122 -0.6035 -0.3181 -0.3094 0.6735 0.6800 1.1880 1.1906 1.7372 1.7447 2.2130 2.2224 2.5953 2.6003 2.6717 2.6802 12.5782 12.5827 12.7654 12.7767 13.0340 13.0435 13.5195 13.5317 k = 0.1959 0.2900 0.6561 ( 2322 PWs) bands (ev): -17.4388 -17.4387 -16.3489 -16.3452 -15.0838 -15.0782 -14.9916 -14.9907 -6.1270 -6.1237 -5.3336 -5.3257 -3.2860 -3.2788 -3.1178 -3.1121 -0.6025 -0.5932 -0.3317 -0.3230 0.6930 0.6996 1.1585 1.1611 1.7470 1.7540 2.2313 2.2407 2.5930 2.5973 2.6661 2.6743 12.5947 12.5999 12.7605 12.7709 13.0397 13.0494 13.4979 13.5095 k = 0.2027 0.2827 0.6661 ( 2322 PWs) bands (ev): -17.4266 -17.4265 -16.3630 -16.3592 -15.0829 -15.0773 -14.9946 -14.9937 -6.0876 -6.0843 -5.3780 -5.3701 -3.2799 -3.2730 -3.1150 -3.1094 -0.5924 -0.5824 -0.3451 -0.3363 0.7137 0.7204 1.1282 1.1307 1.7558 1.7623 2.2486 2.2578 2.5913 2.5949 2.6602 2.6679 12.6100 12.6161 12.7552 12.7649 13.0464 13.0564 13.4774 13.4882 k = 0.2095 0.2754 0.6760 ( 2320 PWs) bands (ev): -17.4155 -17.4155 -16.3756 -16.3719 -15.0819 -15.0763 -14.9974 -14.9966 -6.0485 -6.0453 -5.4215 -5.4134 -3.2745 -3.2679 -3.1126 -3.1071 -0.5821 -0.5713 -0.3580 -0.3490 0.7355 0.7425 1.0975 1.0999 1.7636 1.7697 2.2646 2.2735 2.5905 2.5934 2.6540 2.6612 12.6242 12.6312 12.7496 12.7584 13.0539 13.0640 13.4582 13.4681 k = 0.2162 0.2681 0.6859 ( 2322 PWs) bands (ev): -17.4058 -17.4057 -16.3868 -16.3830 -15.0810 -15.0753 -14.9999 -14.9991 -6.0102 -6.0072 -5.4634 -5.4551 -3.2700 -3.2636 -3.1106 -3.1053 -0.5719 -0.5603 -0.3704 -0.3611 0.7583 0.7657 1.0666 1.0690 1.7704 1.7760 2.2788 2.2872 2.5908 2.5932 2.6474 2.6540 12.6373 12.6454 12.7436 12.7513 13.0617 13.0720 13.4407 13.4495 k = 0.2230 0.2608 0.6959 ( 2318 PWs) bands (ev): -17.3975 -17.3975 -16.3962 -16.3924 -15.0801 -15.0744 -15.0020 -15.0014 -5.9736 -5.9709 -5.5029 -5.4944 -3.2662 -3.2600 -3.1090 -3.1038 -0.5623 -0.5497 -0.3818 -0.3722 0.7819 0.7898 1.0359 1.0384 1.7760 1.7813 2.2910 2.2988 2.5923 2.5944 2.6405 2.6464 12.6494 12.6587 12.7371 12.7436 13.0695 13.0798 13.4254 13.4329 k = 0.2297 0.2535 0.7058 ( 2318 PWs) bands (ev): -17.3910 -17.3909 -16.4037 -16.3999 -15.0793 -15.0736 -15.0037 -15.0032 -5.9400 -5.9376 -5.5388 -5.5299 -3.2632 -3.2573 -3.1079 -3.1028 -0.5537 -0.5401 -0.3919 -0.3818 0.8057 0.8145 1.0060 1.0090 1.7805 1.7855 2.3007 2.3079 2.5949 2.5972 2.6334 2.6385 12.6604 12.6714 12.7304 12.7353 13.0765 13.0868 13.4129 13.4189 k = 0.2365 0.2462 0.7158 ( 2314 PWs) bands (ev): -17.3862 -17.3861 -16.4091 -16.4054 -15.0786 -15.0729 -15.0050 -15.0046 -5.9117 -5.9097 -5.5688 -5.5595 -3.2610 -3.2553 -3.1070 -3.1020 -0.5468 -0.5322 -0.4002 -0.3895 0.8285 0.8390 0.9777 0.9819 1.7838 1.7885 2.3079 2.3144 2.5984 2.6015 2.6264 2.6308 12.6699 12.6833 12.7238 12.7264 13.0822 13.0924 13.4038 13.4080 k = 0.2432 0.2389 0.7257 ( 2312 PWs) bands (ev): -17.3833 -17.3832 -16.4125 -16.4087 -15.0783 -15.0725 -15.0057 -15.0055 -5.8919 -5.8903 -5.5896 -5.5798 -3.2597 -3.2541 -3.1065 -3.1016 -0.5423 -0.5269 -0.4056 -0.3944 0.8476 0.8607 0.9537 0.9602 1.7857 1.7903 2.3123 2.3183 2.6023 2.6070 2.6198 2.6238 12.6771 12.6945 12.7168 12.7187 13.0860 13.0961 13.3984 13.4008 k = 0.2500 0.2317 0.7356 ( 2304 PWs) bands (ev): -17.3823 -17.3822 -16.4136 -16.4098 -15.0781 -15.0724 -15.0059 -15.0059 -5.8847 -5.8832 -5.5971 -5.5872 -3.2593 -3.2537 -3.1064 -3.1014 -0.5407 -0.5250 -0.4076 -0.3962 0.8559 0.8712 0.9424 0.9511 1.7864 1.7909 2.3138 2.3196 2.6044 2.6126 2.6142 2.6204 12.6799 12.7024 12.7096 12.7163 13.0873 13.0974 13.3970 13.3979 k = 0.2500 0.2317 0.7356 ( 2304 PWs) bands (ev): -17.3823 -17.3822 -16.4136 -16.4098 -15.0781 -15.0724 -15.0059 -15.0059 -5.8847 -5.8832 -5.5971 -5.5872 -3.2593 -3.2537 -3.1064 -3.1014 -0.5407 -0.5250 -0.4076 -0.3962 0.8559 0.8712 0.9424 0.9511 1.7864 1.7909 2.3138 2.3196 2.6044 2.6126 2.6142 2.6204 12.6799 12.7024 12.7096 12.7163 13.0873 13.0974 13.3970 13.3979 k = 0.2576 0.2387 0.7261 ( 2310 PWs) bands (ev): -17.3827 -17.3827 -16.4131 -16.4093 -15.0782 -15.0724 -15.0058 -15.0057 -5.8881 -5.8866 -5.5938 -5.5840 -3.2590 -3.2534 -3.1061 -3.1012 -0.5415 -0.5259 -0.4067 -0.3954 0.8509 0.8650 0.9473 0.9548 1.7866 1.7911 2.3132 2.3191 2.6033 2.6088 2.6185 2.6228 12.6790 12.6980 12.7140 12.7173 13.0867 13.0968 13.3984 13.4001 k = 0.2652 0.2457 0.7165 ( 2318 PWs) bands (ev): -17.3839 -17.3839 -16.4117 -16.4080 -15.0783 -15.0726 -15.0055 -15.0053 -5.8976 -5.8959 -5.5847 -5.5752 -3.2581 -3.2525 -3.1053 -3.1003 -0.5441 -0.5292 -0.4036 -0.3927 0.8372 0.8490 0.9593 0.9647 1.7872 1.7917 2.3115 2.3175 2.6001 2.6041 2.6251 2.6295 12.6762 12.6914 12.7200 12.7211 13.0851 13.0952 13.4028 13.4056 k = 0.2727 0.2527 0.7069 ( 2320 PWs) bands (ev): -17.3858 -17.3857 -16.4097 -16.4059 -15.0786 -15.0729 -15.0049 -15.0047 -5.9114 -5.9094 -5.5714 -5.5621 -3.2566 -3.2509 -3.1039 -3.0990 -0.5490 -0.5350 -0.3978 -0.3877 0.8174 0.8273 0.9739 0.9777 1.7883 1.7929 2.3090 2.3152 2.5959 2.5992 2.6336 2.6385 12.6722 12.6844 12.7248 12.7286 13.0827 13.0928 13.4102 13.4139 k = 0.2803 0.2597 0.6974 ( 2323 PWs) bands (ev): -17.3881 -17.3881 -16.4070 -16.4033 -15.0790 -15.0733 -15.0042 -15.0039 -5.9279 -5.9257 -5.5553 -5.5464 -3.2543 -3.2486 -3.1022 -3.0973 -0.5561 -0.5432 -0.3895 -0.3802 0.7936 0.8023 0.9886 0.9917 1.7899 1.7946 2.3061 2.3124 2.5912 2.5941 2.6435 2.6490 12.6671 12.6772 12.7309 12.7369 13.0799 13.0901 13.4199 13.4245 k = 0.2879 0.2668 0.6878 ( 2320 PWs) bands (ev): -17.3909 -17.3908 -16.4039 -16.4003 -15.0794 -15.0738 -15.0033 -15.0030 -5.9457 -5.9433 -5.5377 -5.5291 -3.2514 -3.2456 -3.1001 -3.0952 -0.5651 -0.5534 -0.3790 -0.3706 0.7671 0.7749 1.0024 1.0052 1.7922 1.7969 2.3029 2.3093 2.5861 2.5889 2.6545 2.6603 12.6614 12.6699 12.7382 12.7460 13.0770 13.0872 13.4315 13.4367 k = 0.2955 0.2738 0.6782 ( 2322 PWs) bands (ev): -17.3938 -17.3938 -16.4006 -16.3970 -15.0799 -15.0744 -15.0023 -15.0020 -5.9638 -5.9613 -5.5194 -5.5111 -3.2479 -3.2420 -3.0976 -3.0928 -0.5757 -0.5651 -0.3667 -0.3590 0.7386 0.7458 1.0146 1.0174 1.7951 1.7999 2.2999 2.3063 2.5809 2.5836 2.6661 2.6722 12.6551 12.6624 12.7467 12.7558 13.0743 13.0844 13.4445 13.4503 k = 0.3030 0.2808 0.6686 ( 2322 PWs) bands (ev): -17.3969 -17.3969 -16.3971 -16.3935 -15.0805 -15.0751 -15.0013 -15.0010 -5.9815 -5.9789 -5.5011 -5.4930 -3.2437 -3.2378 -3.0949 -3.0901 -0.5874 -0.5777 -0.3531 -0.3460 0.7087 0.7154 1.0247 1.0278 1.7986 1.8034 2.2970 2.3035 2.5756 2.5783 2.6779 2.6841 12.6485 12.6549 12.7563 12.7664 13.0718 13.0820 13.4585 13.4648 k = 0.3106 0.2878 0.6591 ( 2322 PWs) bands (ev): -17.4001 -17.4000 -16.3936 -16.3900 -15.0812 -15.0758 -15.0003 -15.0001 -5.9982 -5.9956 -5.4832 -5.4754 -3.2390 -3.2330 -3.0920 -3.0873 -0.5997 -0.5909 -0.3385 -0.3320 0.6779 0.6841 1.0325 1.0358 1.8028 1.8075 2.2947 2.3011 2.5703 2.5730 2.6896 2.6959 12.6416 12.6473 12.7667 12.7777 13.0697 13.0799 13.4733 13.4799 k = 0.3182 0.2948 0.6495 ( 2317 PWs) bands (ev): -17.4031 -17.4031 -16.3901 -16.3866 -15.0818 -15.0766 -14.9994 -14.9993 -6.0134 -6.0108 -5.4661 -5.4584 -3.2338 -3.2277 -3.0889 -3.0843 -0.6124 -0.6043 -0.3234 -0.3173 0.6465 0.6524 1.0378 1.0414 1.8075 1.8121 2.2929 2.2992 2.5649 2.5678 2.7008 2.7073 12.6345 12.6398 12.7780 12.7896 13.0680 13.0783 13.4885 13.4954 k = 0.3258 0.3019 0.6399 ( 2318 PWs) bands (ev): -17.4060 -17.4060 -16.3867 -16.3833 -15.0825 -15.0774 -14.9987 -14.9985 -6.0268 -6.0243 -5.4499 -5.4425 -3.2282 -3.2220 -3.0858 -3.0813 -0.6250 -0.6175 -0.3081 -0.3024 0.6150 0.6206 1.0405 1.0443 1.8128 1.8172 2.2917 2.2979 2.5596 2.5627 2.7114 2.7180 12.6275 12.6323 12.7898 12.8018 13.0666 13.0771 13.5041 13.5112 k = 0.3333 0.3089 0.6304 ( 2311 PWs) bands (ev): -17.4086 -17.4086 -16.3837 -16.3803 -15.0832 -15.0781 -14.9983 -14.9979 -6.0382 -6.0357 -5.4349 -5.4276 -3.2223 -3.2159 -3.0827 -3.0782 -0.6373 -0.6303 -0.2929 -0.2877 0.5839 0.5891 1.0404 1.0445 1.8185 1.8228 2.2912 2.2973 2.5543 2.5578 2.7211 2.7278 12.6206 12.6251 12.8019 12.8144 13.0655 13.0762 13.5198 13.5272 k = 0.3409 0.3159 0.6208 ( 2317 PWs) bands (ev): -17.4110 -17.4109 -16.3809 -16.3776 -15.0838 -15.0789 -14.9981 -14.9976 -6.0474 -6.0449 -5.4211 -5.4141 -3.2161 -3.2096 -3.0796 -3.0752 -0.6490 -0.6425 -0.2784 -0.2736 0.5535 0.5584 1.0375 1.0420 1.8245 1.8286 2.2913 2.2973 2.5492 2.5530 2.7297 2.7365 12.6138 12.6180 12.8142 12.8269 13.0645 13.0754 13.5357 13.5432 k = 0.3485 0.3229 0.6112 ( 2315 PWs) bands (ev): -17.4130 -17.4129 -16.3785 -16.3752 -15.0845 -15.0796 -14.9981 -14.9974 -6.0541 -6.0516 -5.4088 -5.4018 -3.2097 -3.2031 -3.0767 -3.0722 -0.6600 -0.6538 -0.2649 -0.2606 0.5245 0.5291 1.0320 1.0367 1.8308 1.8347 2.2921 2.2978 2.5444 2.5485 2.7371 2.7439 12.6073 12.6113 12.8264 12.8392 13.0635 13.0746 13.5518 13.5594 k = 0.3561 0.3299 0.6017 ( 2314 PWs) bands (ev): -17.4145 -17.4145 -16.3764 -16.3732 -15.0850 -15.0803 -14.9985 -14.9976 -6.0582 -6.0558 -5.3978 -5.3911 -3.2033 -3.1965 -3.0739 -3.0695 -0.6700 -0.6640 -0.2528 -0.2490 0.4973 0.5016 1.0240 1.0290 1.8372 1.8408 2.2933 2.2988 2.5397 2.5443 2.7431 2.7501 12.6010 12.6049 12.8383 12.8510 13.0623 13.0736 13.5680 13.5757 k = 0.3636 0.3370 0.5921 ( 2316 PWs) bands (ev): -17.4157 -17.4156 -16.3749 -16.3717 -15.0856 -15.0809 -14.9992 -14.9981 -6.0596 -6.0573 -5.3884 -5.3818 -3.1969 -3.1899 -3.0715 -3.0670 -0.6788 -0.6730 -0.2427 -0.2395 0.4726 0.4766 1.0135 1.0187 1.8435 1.8469 2.2949 2.3002 2.5354 2.5404 2.7478 2.7549 12.5951 12.5988 12.8497 12.8621 13.0609 13.0722 13.5843 13.5922 k = 0.3712 0.3440 0.5825 ( 2314 PWs) bands (ev): -17.4164 -17.4163 -16.3737 -16.3706 -15.0861 -15.0815 -15.0003 -14.9989 -6.0582 -6.0560 -5.3806 -5.3741 -3.1905 -3.1834 -3.0693 -3.0648 -0.6863 -0.6807 -0.2350 -0.2325 0.4508 0.4546 1.0008 1.0063 1.8496 1.8528 2.2968 2.3019 2.5314 2.5369 2.7510 2.7583 12.5895 12.5932 12.8602 12.8721 13.0592 13.0705 13.6008 13.6087 k = 0.3788 0.3510 0.5729 ( 2311 PWs) bands (ev): -17.4166 -17.4166 -16.3731 -16.3700 -15.0865 -15.0821 -15.0017 -15.0001 -6.0540 -6.0518 -5.3744 -5.3680 -3.1844 -3.1770 -3.0676 -3.0629 -0.6923 -0.6868 -0.2304 -0.2284 0.4326 0.4362 0.9861 0.9917 1.8553 1.8584 2.2987 2.3037 2.5278 2.5337 2.7528 2.7602 12.5843 12.5879 12.8695 12.8808 13.0573 13.0684 13.6174 13.6253 k = 0.3864 0.3580 0.5634 ( 2310 PWs) bands (ev): -17.4164 -17.4163 -16.3730 -16.3699 -15.0869 -15.0826 -15.0035 -15.0016 -6.0469 -6.0447 -5.3698 -5.3635 -3.1785 -3.1709 -3.0662 -3.0614 -0.6968 -0.6914 -0.2292 -0.2276 0.4184 0.4220 0.9695 0.9753 1.8604 1.8635 2.3004 2.3054 2.5246 2.5309 2.7532 2.7608 12.5793 12.5829 12.8773 12.8877 13.0555 13.0662 13.6340 13.6419 k = 0.3939 0.3650 0.5538 ( 2306 PWs) bands (ev): -17.4156 -17.4156 -16.3733 -16.3702 -15.0872 -15.0830 -15.0056 -15.0034 -6.0369 -6.0348 -5.3668 -5.3606 -3.1730 -3.1651 -3.0654 -3.0604 -0.6997 -0.6942 -0.2319 -0.2302 0.4086 0.4124 0.9512 0.9573 1.8649 1.8680 2.3017 2.3067 2.5218 2.5287 2.7523 2.7601 12.5746 12.5783 12.8831 12.8923 13.0542 13.0643 13.6503 13.6582 k = 0.4015 0.3720 0.5442 ( 2308 PWs) bands (ev): -17.4145 -17.4145 -16.3741 -16.3710 -15.0874 -15.0833 -15.0080 -15.0056 -6.0240 -6.0220 -5.3654 -5.3594 -3.1679 -3.1598 -3.0651 -3.0599 -0.7008 -0.6953 -0.2385 -0.2364 0.4033 0.4074 0.9315 0.9377 1.8687 1.8718 2.3023 2.3075 2.5196 2.5269 2.7501 2.7581 12.5700 12.5739 12.8863 12.8941 13.0540 13.0632 13.6662 13.6741 k = 0.4091 0.3791 0.5347 ( 2308 PWs) bands (ev): -17.4129 -17.4129 -16.3753 -16.3722 -15.0876 -15.0837 -15.0107 -15.0080 -6.0083 -6.0063 -5.3657 -5.3597 -3.1634 -3.1549 -3.0654 -3.0598 -0.7002 -0.6945 -0.2488 -0.2460 0.4026 0.4070 0.9106 0.9169 1.8716 1.8748 2.3018 2.3072 2.5181 2.5258 2.7470 2.7552 12.5657 12.5697 12.8863 12.8928 13.0553 13.0636 13.6813 13.6891 k = 0.4167 0.3861 0.5251 ( 2312 PWs) bands (ev): -17.4110 -17.4109 -16.3769 -16.3738 -15.0877 -15.0839 -15.0137 -15.0108 -5.9899 -5.9879 -5.3676 -5.3615 -3.1594 -3.1506 -3.0662 -3.0604 -0.6978 -0.6920 -0.2624 -0.2589 0.4062 0.4110 0.8886 0.8950 1.8735 1.8770 2.2999 2.3057 2.5173 2.5255 2.7430 2.7515 12.5614 12.5656 12.8828 12.8884 13.0585 13.0660 13.6954 13.7031 k = 0.4242 0.3931 0.5155 ( 2310 PWs) bands (ev): -17.4087 -17.4087 -16.3789 -16.3758 -15.0878 -15.0841 -15.0169 -15.0137 -5.9689 -5.9668 -5.3709 -5.3649 -3.1560 -3.1470 -3.0676 -3.0614 -0.6937 -0.6876 -0.2787 -0.2744 0.4137 0.4190 0.8657 0.8722 1.8745 1.8781 2.2961 2.3023 2.5173 2.5259 2.7384 2.7472 12.5571 12.5615 12.8757 12.8812 13.0636 13.0707 13.7080 13.7157 k = 0.4318 0.4001 0.5060 ( 2310 PWs) bands (ev): -17.4062 -17.4062 -16.3811 -16.3780 -15.0878 -15.0843 -15.0203 -15.0169 -5.9454 -5.9433 -5.3757 -5.3697 -3.1534 -3.1440 -3.0696 -3.0631 -0.6880 -0.6815 -0.2971 -0.2921 0.4247 0.4304 0.8421 0.8486 1.8745 1.8783 2.2901 2.2968 2.5183 2.5273 2.7335 2.7425 12.5527 12.5574 12.8654 12.8714 13.0707 13.0777 13.7189 13.7265 k = 0.4394 0.4071 0.4964 ( 2308 PWs) bands (ev): -17.4035 -17.4035 -16.3836 -16.3804 -15.0877 -15.0845 -15.0238 -15.0202 -5.9196 -5.9175 -5.3819 -5.3757 -3.1515 -3.1418 -3.0721 -3.0653 -0.6806 -0.6737 -0.3170 -0.3112 0.4387 0.4447 0.8179 0.8245 1.8734 1.8774 2.2816 2.2887 2.5205 2.5296 2.7286 2.7378 12.5483 12.5532 12.8528 12.8596 13.0793 13.0865 13.7277 13.7352 k = 0.4470 0.4142 0.4868 ( 2309 PWs) bands (ev): -17.4007 -17.4007 -16.3861 -16.3829 -15.0877 -15.0846 -15.0274 -15.0235 -5.8917 -5.8897 -5.3891 -5.3829 -3.1504 -3.1404 -3.0752 -3.0680 -0.6719 -0.6644 -0.3375 -0.3309 0.4552 0.4615 0.7933 0.7999 1.8712 1.8754 2.2702 2.2777 2.5237 2.5331 2.7237 2.7332 12.5437 12.5488 12.8386 12.8461 13.0894 13.0968 13.7341 13.7417 k = 0.4545 0.4212 0.4772 ( 2310 PWs) bands (ev): -17.3979 -17.3978 -16.3887 -16.3854 -15.0876 -15.0848 -15.0310 -15.0269 -5.8623 -5.8603 -5.3973 -5.3908 -3.1501 -3.1398 -3.0789 -3.0713 -0.6621 -0.6539 -0.3580 -0.3506 0.4736 0.4801 0.7685 0.7751 1.8679 1.8722 2.2559 2.2636 2.5281 2.5376 2.7193 2.7289 12.5389 12.5442 12.8235 12.8317 13.1005 13.1081 13.7381 13.7456 k = 0.4621 0.4282 0.4677 ( 2306 PWs) bands (ev): -17.3952 -17.3952 -16.3911 -16.3878 -15.0875 -15.0850 -15.0345 -15.0303 -5.8318 -5.8298 -5.4058 -5.3992 -3.1507 -3.1401 -3.0830 -3.0752 -0.6516 -0.6425 -0.3777 -0.3693 0.4935 0.5003 0.7437 0.7502 1.8634 1.8678 2.2386 2.2464 2.5335 2.5431 2.7154 2.7252 12.5340 12.5393 12.8081 12.8168 13.1124 13.1201 13.7395 13.7469 k = 0.4697 0.4352 0.4581 ( 2306 PWs) bands (ev): -17.3928 -17.3927 -16.3934 -16.3900 -15.0874 -15.0853 -15.0379 -15.0335 -5.8009 -5.7989 -5.4142 -5.4074 -3.1521 -3.1414 -3.0876 -3.0796 -0.6409 -0.6308 -0.3957 -0.3862 0.5145 0.5215 0.7189 0.7253 1.8576 1.8621 2.2183 2.2261 2.5400 2.5495 2.7121 2.7221 12.5287 12.5342 12.7928 12.8018 13.1248 13.1325 13.7381 13.7456 k = 0.4773 0.4422 0.4485 ( 2306 PWs) bands (ev): -17.3907 -17.3906 -16.3952 -16.3918 -15.0874 -15.0857 -15.0411 -15.0366 -5.7707 -5.7689 -5.4215 -5.4143 -3.1545 -3.1436 -3.0927 -3.0845 -0.6307 -0.6194 -0.4110 -0.4002 0.5360 0.5433 0.6946 0.7009 1.8505 1.8550 2.1954 2.2032 2.5473 2.5567 2.7096 2.7197 12.5234 12.5289 12.7779 12.7873 13.1374 13.1451 13.7342 13.7417 k = 0.4848 0.4493 0.4390 ( 2304 PWs) bands (ev): -17.3891 -17.3890 -16.3965 -16.3930 -15.0875 -15.0862 -15.0440 -15.0394 -5.7429 -5.7412 -5.4262 -5.4186 -3.1577 -3.1467 -3.0982 -3.0900 -0.6219 -0.6095 -0.4221 -0.4101 0.5572 0.5649 0.6713 0.6774 1.8418 1.8463 2.1702 2.1778 2.5553 2.5646 2.7078 2.7180 12.5178 12.5235 12.7638 12.7733 13.1500 13.1577 13.7277 13.7352 k = 0.4924 0.4563 0.4294 ( 2300 PWs) bands (ev): -17.3882 -17.3881 -16.3971 -16.3935 -15.0876 -15.0868 -15.0466 -15.0419 -5.7197 -5.7181 -5.4261 -5.4183 -3.1618 -3.1508 -3.1042 -3.0959 -0.6157 -0.6023 -0.4276 -0.4148 0.5760 0.5846 0.6509 0.6569 1.8312 1.8359 2.1431 2.1505 2.5639 2.5730 2.7068 2.7171 12.5123 12.5179 12.7505 12.7602 13.1622 13.1698 13.7187 13.7262 k = 0.5000 0.4633 0.4198 ( 2298 PWs) bands (ev): -17.3881 -17.3880 -16.3968 -16.3932 -15.0880 -15.0875 -15.0488 -15.0441 -5.7036 -5.7019 -5.4190 -5.4109 -3.1668 -3.1559 -3.1106 -3.1024 -0.6124 -0.5988 -0.4265 -0.4134 0.5856 0.5951 0.6401 0.6462 1.8186 1.8233 2.1147 2.1220 2.5729 2.5819 2.7064 2.7168 12.5068 12.5125 12.7382 12.7480 13.1740 13.1815 13.7074 13.7150 k = 0.5000 0.4633 0.4198 ( 2298 PWs) bands (ev): -17.3881 -17.3880 -16.3968 -16.3932 -15.0880 -15.0875 -15.0488 -15.0441 -5.7036 -5.7019 -5.4190 -5.4109 -3.1668 -3.1559 -3.1106 -3.1024 -0.6124 -0.5988 -0.4265 -0.4134 0.5856 0.5951 0.6401 0.6462 1.8186 1.8233 2.1147 2.1220 2.5729 2.5819 2.7064 2.7168 12.5068 12.5125 12.7382 12.7480 13.1740 13.1815 13.7074 13.7150 k = 0.5000 0.4633 0.4058 ( 2302 PWs) bands (ev): -17.3886 -17.3885 -16.3956 -16.3920 -15.0889 -15.0883 -15.0517 -15.0469 -5.6864 -5.6847 -5.4023 -5.3941 -3.1747 -3.1638 -3.1202 -3.1121 -0.6095 -0.5958 -0.4194 -0.4063 0.5864 0.5961 0.6383 0.6444 1.7971 1.8020 2.0719 2.0790 2.5865 2.5953 2.7069 2.7173 12.4994 12.5050 12.7214 12.7313 13.1903 13.1976 13.6886 13.6963 k = 0.5000 0.4633 0.3918 ( 2290 PWs) bands (ev): -17.3891 -17.3890 -16.3944 -16.3908 -15.0897 -15.0891 -15.0546 -15.0498 -5.6694 -5.6677 -5.3858 -5.3774 -3.1822 -3.1715 -3.1293 -3.1214 -0.6053 -0.5916 -0.4113 -0.3982 0.5870 0.5968 0.6364 0.6425 1.7733 1.7783 2.0276 2.0345 2.6005 2.6091 2.7086 2.7189 12.4931 12.4986 12.7054 12.7153 13.2059 13.2130 13.6688 13.6766 k = 0.5000 0.4633 0.3778 ( 2298 PWs) bands (ev): -17.3897 -17.3896 -16.3933 -16.3896 -15.0905 -15.0899 -15.0574 -15.0525 -5.6527 -5.6509 -5.3695 -5.3609 -3.1894 -3.1790 -3.1380 -3.1304 -0.5999 -0.5862 -0.4022 -0.3891 0.5873 0.5973 0.6344 0.6404 1.7472 1.7522 1.9820 1.9887 2.6148 2.6231 2.7113 2.7216 12.4877 12.4933 12.6902 12.7002 13.2205 13.2274 13.6479 13.6558 k = 0.5000 0.4633 0.3638 ( 2302 PWs) bands (ev): -17.3903 -17.3902 -16.3922 -16.3885 -15.0912 -15.0906 -15.0601 -15.0553 -5.6363 -5.6346 -5.3534 -5.3447 -3.1962 -3.1861 -3.1463 -3.1390 -0.5931 -0.5794 -0.3920 -0.3790 0.5873 0.5974 0.6323 0.6382 1.7187 1.7238 1.9352 1.9419 2.6292 2.6373 2.7151 2.7252 12.4836 12.4891 12.6760 12.6860 13.2339 13.2406 13.6261 13.6340 k = 0.5000 0.4633 0.3499 ( 2298 PWs) bands (ev): -17.3909 -17.3908 -16.3911 -16.3874 -15.0918 -15.0912 -15.0627 -15.0580 -5.6205 -5.6187 -5.3376 -5.3289 -3.2026 -3.1928 -3.1541 -3.1471 -0.5850 -0.5714 -0.3807 -0.3677 0.5870 0.5972 0.6301 0.6360 1.6880 1.6931 1.8875 1.8941 2.6437 2.6515 2.7198 2.7298 12.4807 12.4862 12.6630 12.6730 13.2459 13.2525 13.6035 13.6114 k = 0.5000 0.4633 0.3359 ( 2298 PWs) bands (ev): -17.3916 -17.3915 -16.3900 -16.3864 -15.0924 -15.0917 -15.0653 -15.0606 -5.6051 -5.6033 -5.3222 -5.3135 -3.2084 -3.1990 -3.1613 -3.1547 -0.5756 -0.5619 -0.3682 -0.3553 0.5864 0.5967 0.6280 0.6338 1.6551 1.6603 1.8389 1.8454 2.6581 2.6658 2.7254 2.7353 12.4790 12.4846 12.6511 12.6611 13.2564 13.2628 13.5800 13.5880 k = 0.5000 0.4633 0.3219 ( 2296 PWs) bands (ev): -17.3922 -17.3921 -16.3890 -16.3854 -15.0930 -15.0922 -15.0677 -15.0631 -5.5903 -5.5885 -5.3073 -5.2986 -3.2136 -3.2046 -3.1681 -3.1619 -0.5648 -0.5512 -0.3546 -0.3417 0.5853 0.5958 0.6258 0.6316 1.6202 1.6254 1.7896 1.7960 2.6725 2.6799 2.7319 2.7414 12.4787 12.4843 12.6406 12.6505 13.2653 13.2715 13.5560 13.5639 k = 0.5000 0.4633 0.3079 ( 2294 PWs) bands (ev): -17.3929 -17.3928 -16.3881 -16.3845 -15.0934 -15.0927 -15.0700 -15.0655 -5.5762 -5.5744 -5.2929 -5.2842 -3.2182 -3.2097 -3.1743 -3.1685 -0.5527 -0.5391 -0.3396 -0.3268 0.5840 0.5946 0.6237 0.6294 1.5833 1.5886 1.7398 1.7462 2.6868 2.6940 2.7389 2.7483 12.4796 12.4853 12.6313 12.6412 13.2723 13.2784 13.5313 13.5392 k = 0.5000 0.4633 0.2939 ( 2296 PWs) bands (ev): -17.3936 -17.3935 -16.3872 -16.3836 -15.0938 -15.0930 -15.0723 -15.0679 -5.5628 -5.5610 -5.2791 -5.2705 -3.2222 -3.2142 -3.1799 -3.1745 -0.5392 -0.5257 -0.3234 -0.3106 0.5823 0.5929 0.6217 0.6272 1.5446 1.5500 1.6896 1.6959 2.7009 2.7078 2.7466 2.7556 12.4819 12.4876 12.6235 12.6332 13.2775 13.2834 13.5062 13.5141 k = 0.5000 0.4633 0.2799 ( 2294 PWs) bands (ev): -17.3943 -17.3942 -16.3863 -16.3828 -15.0942 -15.0934 -15.0744 -15.0701 -5.5501 -5.5483 -5.2659 -5.2573 -3.2256 -3.2180 -3.1851 -3.1801 -0.5245 -0.5110 -0.3058 -0.2931 0.5802 0.5910 0.6197 0.6251 1.5042 1.5096 1.6392 1.6455 2.7147 2.7214 2.7547 2.7634 12.4855 12.4912 12.6170 12.6267 13.2806 13.2865 13.4808 13.4885 k = 0.5000 0.4633 0.2659 ( 2298 PWs) bands (ev): -17.3950 -17.3949 -16.3855 -16.3820 -15.0945 -15.0936 -15.0763 -15.0723 -5.5381 -5.5363 -5.2533 -5.2449 -3.2283 -3.2212 -3.1897 -3.1851 -0.5085 -0.4951 -0.2869 -0.2743 0.5779 0.5887 0.6177 0.6230 1.4622 1.4676 1.5889 1.5951 2.7283 2.7347 2.7631 2.7715 12.4904 12.4962 12.6121 12.6216 13.2816 13.2875 13.4551 13.4627 k = 0.5000 0.4633 0.2519 ( 2296 PWs) bands (ev): -17.3957 -17.3956 -16.3847 -16.3814 -15.0948 -15.0938 -15.0782 -15.0743 -5.5270 -5.5252 -5.2413 -5.2331 -3.2304 -3.2238 -3.1938 -3.1896 -0.4913 -0.4780 -0.2666 -0.2541 0.5752 0.5861 0.6157 0.6210 1.4187 1.4241 1.5389 1.5449 2.7415 2.7476 2.7718 2.7798 12.4966 12.5025 12.6086 12.6179 13.2806 13.2865 13.4294 13.4368 k = 0.5000 0.4633 0.2379 ( 2300 PWs) bands (ev): -17.3964 -17.3963 -16.3839 -16.3807 -15.0950 -15.0940 -15.0799 -15.0762 -5.5166 -5.5149 -5.2301 -5.2221 -3.2319 -3.2258 -3.1974 -3.1936 -0.4729 -0.4597 -0.2450 -0.2325 0.5724 0.5833 0.6138 0.6190 1.3739 1.3793 1.4894 1.4952 2.7543 2.7601 2.7806 2.7882 12.5040 12.5099 12.6065 12.6156 13.2774 13.2834 13.4038 13.4109 k = 0.5000 0.4633 0.2239 ( 2300 PWs) bands (ev): -17.3971 -17.3970 -16.3833 -16.3802 -15.0952 -15.0941 -15.0815 -15.0780 -5.5071 -5.5054 -5.2196 -5.2118 -3.2328 -3.2272 -3.2005 -3.1971 -0.4535 -0.4405 -0.2220 -0.2096 0.5693 0.5802 0.6118 0.6169 1.3279 1.3332 1.4406 1.4461 2.7667 2.7722 2.7894 2.7966 12.5125 12.5186 12.6058 12.6147 13.2720 13.2783 13.3785 13.3852 k = 0.5000 0.4633 0.2099 ( 2304 PWs) bands (ev): -17.3978 -17.3977 -16.3826 -16.3797 -15.0953 -15.0942 -15.0829 -15.0797 -5.4983 -5.4967 -5.2097 -5.2023 -3.2331 -3.2281 -3.2031 -3.2001 -0.4332 -0.4203 -0.1976 -0.1853 0.5660 0.5770 0.6096 0.6148 1.2809 1.2861 1.3929 1.3980 2.7786 2.7837 2.7981 2.8049 12.5222 12.5284 12.6066 12.6152 13.2644 13.2710 13.3538 13.3599 k = 0.5000 0.4633 0.1959 ( 2300 PWs) bands (ev): -17.3984 -17.3983 -16.3820 -16.3792 -15.0955 -15.0942 -15.0842 -15.0813 -5.4903 -5.4887 -5.2006 -5.1935 -3.2330 -3.2285 -3.2053 -3.2027 -0.4120 -0.3993 -0.1718 -0.1596 0.5626 0.5736 0.6074 0.6126 1.2332 1.2381 1.3463 1.3509 2.7900 2.7948 2.8067 2.8130 12.5328 12.5392 12.6087 12.6170 13.2545 13.2617 13.3299 13.3354 k = 0.5000 0.4633 0.1819 ( 2300 PWs) bands (ev): -17.3990 -17.3990 -16.3815 -16.3788 -15.0956 -15.0943 -15.0854 -15.0828 -5.4830 -5.4816 -5.1922 -5.1854 -3.2325 -3.2285 -3.2070 -3.2049 -0.3901 -0.3777 -0.1448 -0.1327 0.5592 0.5701 0.6049 0.6103 1.1849 1.1896 1.3010 1.3052 2.8008 2.8052 2.8151 2.8209 12.5444 12.5508 12.6121 12.6200 13.2423 13.2502 13.3073 13.3119 k = 0.5000 0.4633 0.1679 ( 2292 PWs) bands (ev): -17.3997 -17.3996 -16.3810 -16.3784 -15.0957 -15.0943 -15.0864 -15.0841 -5.4765 -5.4751 -5.1845 -5.1781 -3.2317 -3.2281 -3.2083 -3.2067 -0.3678 -0.3557 -0.1165 -0.1046 0.5556 0.5665 0.6021 0.6078 1.1365 1.1410 1.2574 1.2611 2.8110 2.8151 2.8232 2.8285 12.5567 12.5633 12.6166 12.6241 13.2277 13.2364 13.2862 13.2899 k = 0.5000 0.4633 0.1539 ( 2296 PWs) bands (ev): -17.4002 -17.4002 -16.3805 -16.3782 -15.0957 -15.0943 -15.0873 -15.0853 -5.4707 -5.4694 -5.1775 -5.1715 -3.2306 -3.2275 -3.2094 -3.2081 -0.3452 -0.3334 -0.0871 -0.0754 0.5520 0.5628 0.5990 0.6050 1.0882 1.0925 1.2155 1.2188 2.8205 2.8242 2.8309 2.8357 12.5697 12.5764 12.6222 12.6292 13.2108 13.2203 13.2668 13.2697 k = 0.5000 0.4633 0.1399 ( 2292 PWs) bands (ev): -17.4008 -17.4007 -16.3801 -16.3779 -15.0958 -15.0943 -15.0880 -15.0864 -5.4656 -5.4644 -5.1711 -5.1656 -3.2294 -3.2267 -3.2101 -3.2091 -0.3225 -0.3112 -0.0567 -0.0451 0.5483 0.5590 0.5954 0.6018 1.0406 1.0446 1.1756 1.1785 2.8294 2.8326 2.8382 2.8424 12.5830 12.5899 12.6288 12.6352 13.1924 13.2022 13.2491 13.2513 k = 0.5000 0.4633 0.1259 ( 2294 PWs) bands (ev): -17.4013 -17.4012 -16.3797 -16.3777 -15.0959 -15.0943 -15.0886 -15.0874 -5.4610 -5.4599 -5.1654 -5.1604 -3.2280 -3.2258 -3.2106 -3.2098 -0.3001 -0.2894 -0.0253 -0.0140 0.5447 0.5552 0.5912 0.5981 0.9941 0.9979 1.1380 1.1405 2.8375 2.8403 2.8450 2.8487 12.5966 12.6036 12.6361 12.6419 13.1731 13.1829 13.2326 13.2345 k = 0.5000 0.4633 0.1120 ( 2294 PWs) bands (ev): -17.4017 -17.4017 -16.3793 -16.3775 -15.0960 -15.0944 -15.0891 -15.0882 -5.4571 -5.4561 -5.1604 -5.1558 -3.2268 -3.2247 -3.2110 -3.2101 -0.2783 -0.2682 0.0066 0.0176 0.5412 0.5513 0.5861 0.5936 0.9492 0.9530 1.1029 1.1052 2.8448 2.8473 2.8513 2.8545 12.6102 12.6173 12.6440 12.6491 13.1538 13.1632 13.2173 13.2189 k = 0.5000 0.4633 0.0980 ( 2298 PWs) bands (ev): -17.4022 -17.4021 -16.3790 -16.3774 -15.0961 -15.0945 -15.0895 -15.0889 -5.4537 -5.4529 -5.1559 -5.1519 -3.2256 -3.2237 -3.2112 -3.2101 -0.2573 -0.2480 0.0389 0.0495 0.5378 0.5474 0.5801 0.5881 0.9069 0.9106 1.0708 1.0728 2.8513 2.8534 2.8570 2.8596 12.6234 12.6306 12.6523 12.6566 13.1349 13.1439 13.2030 13.2044 k = 0.5000 0.4633 0.0840 ( 2306 PWs) bands (ev): -17.4025 -17.4025 -16.3787 -16.3773 -15.0962 -15.0947 -15.0899 -15.0894 -5.4509 -5.4501 -5.1521 -5.1486 -3.2245 -3.2227 -3.2112 -3.2099 -0.2378 -0.2294 0.0710 0.0812 0.5346 0.5435 0.5728 0.5814 0.8678 0.8715 1.0420 1.0438 2.8569 2.8588 2.8620 2.8642 12.6360 12.6432 12.6607 12.6641 13.1172 13.1255 13.1897 13.1909 k = 0.5000 0.4633 0.0700 ( 2306 PWs) bands (ev): -17.4029 -17.4028 -16.3784 -16.3773 -15.0962 -15.0948 -15.0901 -15.0898 -5.4485 -5.4479 -5.1488 -5.1459 -3.2236 -3.2219 -3.2110 -3.2096 -0.2199 -0.2126 0.1023 0.1118 0.5318 0.5397 0.5641 0.5730 0.8331 0.8367 1.0168 1.0185 2.8618 2.8634 2.8664 2.8681 12.6477 12.6545 12.6690 12.6716 13.1012 13.1086 13.1777 13.1788 k = 0.5000 0.4633 0.0560 ( 2310 PWs) bands (ev): -17.4031 -17.4031 -16.3782 -16.3773 -15.0962 -15.0951 -15.0903 -15.0901 -5.4466 -5.4461 -5.1461 -5.1438 -3.2228 -3.2213 -3.2107 -3.2094 -0.2044 -0.1982 0.1320 0.1406 0.5293 0.5361 0.5543 0.5630 0.8037 0.8072 0.9957 0.9971 2.8657 2.8671 2.8700 2.8714 12.6579 12.6641 12.6768 12.6786 13.0874 13.0936 13.1673 13.1682 k = 0.5000 0.4633 0.0420 ( 2314 PWs) bands (ev): -17.4033 -17.4033 -16.3780 -16.3773 -15.0962 -15.0953 -15.0904 -15.0903 -5.4452 -5.4448 -5.1440 -5.1422 -3.2221 -3.2209 -3.2103 -3.2091 -0.1914 -0.1867 0.1588 0.1660 0.5274 0.5326 0.5440 0.5519 0.7807 0.7837 0.9789 0.9801 2.8688 2.8699 2.8729 2.8740 12.6665 12.6715 12.6837 12.6849 13.0761 13.0811 13.1587 13.1594 k = 0.5000 0.4633 0.0280 ( 2312 PWs) bands (ev): -17.4035 -17.4035 -16.3778 -16.3773 -15.0961 -15.0955 -15.0905 -15.0904 -5.4441 -5.4439 -5.1424 -5.1412 -3.2216 -3.2207 -3.2098 -3.2090 -0.1816 -0.1784 0.1808 0.1862 0.5258 0.5295 0.5351 0.5412 0.7645 0.7667 0.9668 0.9677 2.8711 2.8719 2.8751 2.8758 12.6730 12.6766 12.6892 12.6900 13.0680 13.0714 13.1524 13.1529 k = 0.5000 0.4633 0.0140 ( 2320 PWs) bands (ev): -17.4036 -17.4036 -16.3777 -16.3774 -15.0960 -15.0957 -15.0905 -15.0905 -5.4435 -5.4433 -5.1413 -5.1407 -3.2212 -3.2207 -3.2094 -3.2090 -0.1752 -0.1736 0.1961 0.1990 0.5241 0.5262 0.5301 0.5333 0.7552 0.7563 0.9596 0.9600 2.8725 2.8729 2.8765 2.8768 12.6774 12.6792 12.6928 12.6932 13.0633 13.0651 13.1485 13.1487 k = 0.5000 0.4633-0.0000 ( 2342 PWs) bands (ev): -17.4036 -17.4036 -16.3775 -16.3775 -15.0959 -15.0959 -15.0905 -15.0905 -5.4432 -5.4432 -5.1408 -5.1408 -3.2209 -3.2209 -3.2092 -3.2092 -0.1725 -0.1725 0.2025 0.2025 0.5236 0.5236 0.5299 0.5299 0.7525 0.7525 0.9573 0.9573 2.8731 2.8731 2.8770 2.8770 12.6795 12.6795 12.6942 12.6942 13.0623 13.0623 13.1472 13.1472 k = 0.0000 0.0000 0.7356 ( 2336 PWs) bands (ev): -17.3835 -17.3835 -16.4142 -16.4142 -15.0707 -15.0707 -15.0023 -15.0023 -5.9592 -5.9592 -5.6591 -5.6591 -3.0402 -3.0402 -2.9383 -2.9383 -0.4998 -0.4998 -0.4867 -0.4867 0.5544 0.5544 0.6447 0.6447 1.9216 1.9216 2.3315 2.3315 2.7371 2.7371 2.7647 2.7647 12.6828 12.6828 12.9401 12.9401 13.0353 13.0353 13.8411 13.8411 k = 0.0104 0.0097 0.7356 ( 2332 PWs) bands (ev): -17.3835 -17.3835 -16.4143 -16.4140 -15.0710 -15.0706 -15.0023 -15.0023 -5.9589 -5.9588 -5.6591 -5.6585 -3.0413 -3.0409 -2.9392 -2.9389 -0.5003 -0.4989 -0.4870 -0.4862 0.5551 0.5563 0.6455 0.6461 1.9211 1.9213 2.3313 2.3316 2.7364 2.7368 2.7639 2.7643 12.6826 12.6830 12.9357 12.9403 13.0347 13.0384 13.8381 13.8385 k = 0.0208 0.0193 0.7356 ( 2332 PWs) bands (ev): -17.3835 -17.3835 -16.4144 -16.4139 -15.0712 -15.0704 -15.0023 -15.0023 -5.9581 -5.9579 -5.6586 -5.6574 -3.0444 -3.0436 -2.9414 -2.9409 -0.5005 -0.4976 -0.4872 -0.4856 0.5584 0.5608 0.6483 0.6496 1.9198 1.9203 2.3311 2.3315 2.7346 2.7354 2.7619 2.7628 12.6826 12.6833 12.9278 12.9363 13.0365 13.0433 13.8296 13.8304 k = 0.0312 0.0290 0.7356 ( 2336 PWs) bands (ev): -17.3835 -17.3835 -16.4145 -16.4137 -15.0715 -15.0704 -15.0024 -15.0024 -5.9566 -5.9563 -5.6576 -5.6557 -3.0493 -3.0481 -2.9451 -2.9443 -0.5008 -0.4963 -0.4867 -0.4846 0.5643 0.5679 0.6532 0.6552 1.9178 1.9185 2.3308 2.3314 2.7318 2.7330 2.7588 2.7602 12.6826 12.6836 12.9172 12.9286 13.0403 13.0491 13.8160 13.8173 k = 0.0417 0.0386 0.7356 ( 2332 PWs) bands (ev): -17.3835 -17.3835 -16.4145 -16.4135 -15.0718 -15.0703 -15.0025 -15.0025 -5.9545 -5.9542 -5.6560 -5.6536 -3.0560 -3.0544 -2.9501 -2.9490 -0.5015 -0.4956 -0.4854 -0.4826 0.5726 0.5773 0.6601 0.6628 1.9151 1.9159 2.3304 2.3312 2.7280 2.7296 2.7547 2.7565 12.6827 12.6841 12.9047 12.9182 13.0453 13.0553 13.7982 13.7998 k = 0.0521 0.0483 0.7356 ( 2332 PWs) bands (ev): -17.3834 -17.3834 -16.4145 -16.4133 -15.0721 -15.0703 -15.0026 -15.0026 -5.9520 -5.9515 -5.6539 -5.6509 -3.0643 -3.0623 -2.9563 -2.9550 -0.5029 -0.4957 -0.4828 -0.4793 0.5833 0.5890 0.6690 0.6723 1.9115 1.9127 2.3299 2.3309 2.7233 2.7252 2.7494 2.7517 12.6830 12.6847 12.8908 12.9058 13.0507 13.0614 13.7768 13.7786 k = 0.0625 0.0579 0.7356 ( 2332 PWs) bands (ev): -17.3834 -17.3833 -16.4145 -16.4131 -15.0725 -15.0703 -15.0028 -15.0028 -5.9489 -5.9484 -5.6514 -5.6479 -3.0741 -3.0717 -2.9636 -2.9621 -0.5048 -0.4966 -0.4793 -0.4750 0.5960 0.6028 0.6798 0.6837 1.9073 1.9086 2.3293 2.3306 2.7177 2.7200 2.7432 2.7460 12.6834 12.6854 12.8760 12.8921 13.0560 13.0671 13.7526 13.7547 k = 0.0729 0.0676 0.7356 ( 2324 PWs) bands (ev): -17.3833 -17.3833 -16.4145 -16.4129 -15.0729 -15.0704 -15.0030 -15.0029 -5.9453 -5.9447 -5.6485 -5.6444 -3.0851 -3.0824 -2.9719 -2.9701 -0.5072 -0.4980 -0.4750 -0.4698 0.6106 0.6183 0.6924 0.6969 1.9023 1.9039 2.3286 2.3302 2.7114 2.7141 2.7361 2.7393 12.6839 12.6863 12.8606 12.8776 13.0611 13.0724 13.7265 13.7286 k = 0.0833 0.0772 0.7356 ( 2316 PWs) bands (ev): -17.3832 -17.3832 -16.4145 -16.4126 -15.0733 -15.0704 -15.0032 -15.0031 -5.9414 -5.9407 -5.6452 -5.6405 -3.0973 -3.0943 -2.9811 -2.9791 -0.5099 -0.4998 -0.4700 -0.4641 0.6268 0.6354 0.7066 0.7116 1.8966 1.8984 2.3279 2.3297 2.7044 2.7074 2.7282 2.7319 12.6846 12.6874 12.8447 12.8625 13.0658 13.0770 13.6990 13.7012 k = 0.0938 0.0869 0.7356 ( 2318 PWs) bands (ev): -17.3832 -17.3831 -16.4145 -16.4124 -15.0737 -15.0705 -15.0034 -15.0034 -5.9371 -5.9364 -5.6417 -5.6364 -3.1103 -3.1070 -2.9910 -2.9887 -0.5128 -0.5019 -0.4647 -0.4580 0.6443 0.6538 0.7223 0.7278 1.8902 1.8923 2.3271 2.3291 2.6968 2.7002 2.7196 2.7238 12.6855 12.6886 12.8288 12.8472 13.0699 13.0811 13.6707 13.6730 k = 0.1042 0.0965 0.7356 ( 2322 PWs) bands (ev): -17.3831 -17.3831 -16.4144 -16.4121 -15.0742 -15.0707 -15.0036 -15.0036 -5.9325 -5.9317 -5.6378 -5.6321 -3.1240 -3.1204 -3.0015 -2.9988 -0.5157 -0.5042 -0.4591 -0.4517 0.6629 0.6731 0.7393 0.7453 1.8831 1.8855 2.3261 2.3285 2.6887 2.6926 2.7104 2.7151 12.6866 12.6901 12.8129 12.8318 13.0735 13.0846 13.6422 13.6445 k = 0.1146 0.1062 0.7356 ( 2322 PWs) bands (ev): -17.3830 -17.3830 -16.4143 -16.4118 -15.0746 -15.0708 -15.0039 -15.0038 -5.9278 -5.9269 -5.6338 -5.6276 -3.1381 -3.1342 -3.0122 -3.0094 -0.5187 -0.5065 -0.4533 -0.4453 0.6822 0.6931 0.7574 0.7638 1.8755 1.8781 2.3252 2.3278 2.6804 2.6847 2.7008 2.7060 12.6879 12.6918 12.7972 12.8166 13.0765 13.0875 13.6140 13.6162 k = 0.1250 0.1158 0.7356 ( 2322 PWs) bands (ev): -17.3829 -17.3829 -16.4143 -16.4116 -15.0750 -15.0710 -15.0041 -15.0040 -5.9230 -5.9220 -5.6297 -5.6230 -3.1524 -3.1482 -3.0232 -3.0200 -0.5216 -0.5088 -0.4476 -0.4390 0.7019 0.7135 0.7763 0.7831 1.8673 1.8701 2.3241 2.3270 2.6718 2.6765 2.6909 2.6966 12.6895 12.6937 12.7820 12.8018 13.0790 13.0899 13.5863 13.5885 k = 0.1354 0.1255 0.7356 ( 2326 PWs) bands (ev): -17.3828 -17.3828 -16.4142 -16.4114 -15.0754 -15.0711 -15.0043 -15.0043 -5.9181 -5.9170 -5.6256 -5.6184 -3.1665 -3.1621 -3.0341 -3.0307 -0.5244 -0.5110 -0.4420 -0.4329 0.7217 0.7339 0.7957 0.8028 1.8587 1.8617 2.3230 2.3263 2.6633 2.6684 2.6809 2.6871 12.6912 12.6958 12.7673 12.7875 13.0811 13.0919 13.5596 13.5617 k = 0.1458 0.1351 0.7356 ( 2326 PWs) bands (ev): -17.3828 -17.3827 -16.4141 -16.4111 -15.0758 -15.0713 -15.0046 -15.0045 -5.9132 -5.9121 -5.6215 -5.6138 -3.1804 -3.1758 -3.0448 -3.0412 -0.5270 -0.5132 -0.4366 -0.4270 0.7412 0.7539 0.8154 0.8228 1.8498 1.8530 2.3219 2.3254 2.6548 2.6604 2.6710 2.6776 12.6931 12.6980 12.7535 12.7740 13.0828 13.0934 13.5342 13.5361 k = 0.1562 0.1448 0.7356 ( 2320 PWs) bands (ev): -17.3827 -17.3826 -16.4140 -16.4109 -15.0762 -15.0715 -15.0048 -15.0047 -5.9085 -5.9074 -5.6175 -5.6094 -3.1937 -3.1889 -3.0551 -3.0513 -0.5295 -0.5153 -0.4314 -0.4215 0.7601 0.7733 0.8350 0.8426 1.8407 1.8442 2.3207 2.3246 2.6467 2.6527 2.6613 2.6684 12.6952 12.7005 12.7405 12.7613 13.0841 13.0946 13.5102 13.5120 k = 0.1667 0.1544 0.7356 ( 2312 PWs) bands (ev): -17.3826 -17.3826 -16.4139 -16.4107 -15.0766 -15.0716 -15.0050 -15.0050 -5.9041 -5.9028 -5.6137 -5.6052 -3.2063 -3.2013 -3.0649 -3.0608 -0.5318 -0.5172 -0.4267 -0.4165 0.7781 0.7918 0.8540 0.8619 1.8316 1.8353 2.3196 2.3238 2.6389 2.6453 2.6521 2.6595 12.6973 12.7030 12.7286 12.7495 13.0851 13.0955 13.4880 13.4897 k = 0.1771 0.1641 0.7356 ( 2316 PWs) bands (ev): -17.3825 -17.3825 -16.4139 -16.4105 -15.0769 -15.0718 -15.0052 -15.0052 -5.8999 -5.8986 -5.6101 -5.6013 -3.2179 -3.2128 -3.0739 -3.0697 -0.5338 -0.5190 -0.4224 -0.4119 0.7949 0.8089 0.8722 0.8803 1.8227 1.8266 2.3184 2.3230 2.6316 2.6385 2.6435 2.6512 12.6993 12.7055 12.7180 12.7389 13.0858 13.0962 13.4677 13.4693 k = 0.1875 0.1737 0.7356 ( 2320 PWs) bands (ev): -17.3825 -17.3824 -16.4138 -16.4103 -15.0772 -15.0719 -15.0054 -15.0053 -5.8961 -5.8948 -5.6069 -5.5978 -3.2284 -3.2231 -3.0821 -3.0777 -0.5356 -0.5205 -0.4186 -0.4078 0.8101 0.8245 0.8891 0.8974 1.8143 1.8183 2.3173 2.3222 2.6249 2.6324 2.6357 2.6435 12.7007 12.7079 12.7091 12.7295 13.0864 13.0966 13.4497 13.4511 k = 0.1979 0.1834 0.7356 ( 2320 PWs) bands (ev): -17.3824 -17.3824 -16.4137 -16.4102 -15.0775 -15.0720 -15.0056 -15.0055 -5.8927 -5.8914 -5.6040 -5.5947 -3.2375 -3.2321 -3.0893 -3.0847 -0.5371 -0.5219 -0.4153 -0.4043 0.8235 0.8382 0.9043 0.9127 1.8065 1.8107 2.3163 2.3214 2.6190 2.6270 2.6288 2.6368 12.6981 12.7054 12.7101 12.7214 13.0867 13.0969 13.4340 13.4353 k = 0.2083 0.1930 0.7356 ( 2314 PWs) bands (ev): -17.3824 -17.3823 -16.4137 -16.4100 -15.0777 -15.0722 -15.0057 -15.0056 -5.8899 -5.8885 -5.6016 -5.5921 -3.2452 -3.2397 -3.0953 -3.0906 -0.5384 -0.5230 -0.4125 -0.4014 0.8349 0.8498 0.9175 0.9259 1.7997 1.8040 2.3155 2.3208 2.6140 2.6225 2.6231 2.6311 12.6921 12.7064 12.7120 12.7148 13.0870 13.0971 13.4209 13.4221 k = 0.2188 0.2027 0.7356 ( 2320 PWs) bands (ev): -17.3823 -17.3823 -16.4136 -16.4099 -15.0779 -15.0723 -15.0058 -15.0057 -5.8877 -5.8862 -5.5997 -5.5900 -3.2513 -3.2458 -3.1001 -3.0953 -0.5394 -0.5238 -0.4104 -0.3991 0.8439 0.8590 0.9281 0.9367 1.7941 1.7984 2.3147 2.3203 2.6099 2.6185 2.6189 2.6265 12.6868 12.7077 12.7092 12.7140 13.0871 13.0972 13.4106 13.4116 k = 0.2292 0.2123 0.7356 ( 2320 PWs) bands (ev): -17.3823 -17.3822 -16.4136 -16.4099 -15.0780 -15.0723 -15.0059 -15.0058 -5.8860 -5.8846 -5.5983 -5.5885 -3.2557 -3.2501 -3.1036 -3.0987 -0.5401 -0.5245 -0.4088 -0.3975 0.8505 0.8657 0.9360 0.9446 1.7899 1.7943 2.3142 2.3199 2.6069 2.6152 2.6163 2.6231 12.6830 12.7054 12.7087 12.7152 13.0872 13.0973 13.4031 13.4040 k = 0.2396 0.2220 0.7356 ( 2320 PWs) bands (ev): -17.3823 -17.3822 -16.4136 -16.4098 -15.0781 -15.0724 -15.0059 -15.0058 -5.8850 -5.8836 -5.5974 -5.5876 -3.2584 -3.2528 -3.1057 -3.1008 -0.5405 -0.5248 -0.4079 -0.3965 0.8545 0.8698 0.9408 0.9494 1.7873 1.7917 2.3139 2.3197 2.6050 2.6132 2.6147 2.6211 12.6807 12.7031 12.7094 12.7160 13.0872 13.0973 13.3985 13.3994 k = 0.2500 0.2317 0.7356 ( 2304 PWs) bands (ev): -17.3823 -17.3822 -16.4136 -16.4098 -15.0781 -15.0724 -15.0059 -15.0059 -5.8847 -5.8832 -5.5971 -5.5872 -3.2593 -3.2537 -3.1064 -3.1014 -0.5407 -0.5250 -0.4076 -0.3962 0.8559 0.8712 0.9424 0.9511 1.7864 1.7909 2.3138 2.3196 2.6044 2.6126 2.6142 2.6204 12.6799 12.7024 12.7096 12.7163 13.0873 13.0974 13.3970 13.3979 Writing output data file BPO4.save init_run : 3.28s CPU 11.88s WALL ( 1 calls) electrons : 420.08s CPU 427.85s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.33s CPU 1.93s WALL ( 1 calls) Called by electrons: c_bands : 420.05s CPU 427.54s WALL ( 1 calls) v_of_rho : 0.16s CPU 1.01s WALL ( 1 calls) v_h : 0.00s CPU 0.26s WALL ( 1 calls) v_xc : 0.15s CPU 0.60s WALL ( 1 calls) newd : 0.23s CPU 0.40s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.07s WALL ( 380 calls) cegterg : 399.76s CPU 405.11s WALL ( 760 calls) Called by sum_band: Called by *egterg: h_psi : 179.50s CPU 188.28s WALL ( 13946 calls) s_psi : 13.10s CPU 14.06s WALL ( 13946 calls) g_psi : 0.31s CPU 0.40s WALL ( 12806 calls) cdiaghg : 156.20s CPU 154.54s WALL ( 13186 calls) cegterg:over : 33.81s CPU 29.67s WALL ( 12806 calls) cegterg:upda : 3.17s CPU 6.25s WALL ( 12806 calls) cegterg:last : 3.44s CPU 4.32s WALL ( 2286 calls) Called by h_psi: h_psi:vloc : 146.22s CPU 154.48s WALL ( 13946 calls) h_psi:vnl : 33.17s CPU 33.30s WALL ( 13946 calls) add_vuspsi : 6.77s CPU 10.94s WALL ( 13946 calls) General routines calbec : 26.36s CPU 22.23s WALL ( 13946 calls) fft : 0.84s CPU 1.53s WALL ( 19 calls) ffts : 0.01s CPU 0.49s WALL ( 4 calls) fftw : 137.81s CPU 144.54s WALL ( 1169724 calls) interpolate : 0.01s CPU 0.50s WALL ( 4 calls) davcio : 0.03s CPU 0.57s WALL ( 760 calls) Parallel routines fft_scatter : 95.00s CPU 99.56s WALL ( 1169747 calls) PWSCF : 7m44.93s CPU 8m58.22s WALL This run was terminated on: 5: 3:15 12Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=