Program PWSCF v.5.1.1 starts on 11Oct2015 at 2: 8:56 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: ./KBrO3.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 36 22 6 1171 563 89 Max 37 23 7 1179 582 94 Sum 1771 1099 327 56477 27455 4405 bravais-lattice index = 14 lattice parameter (alat) = 8.3294 a.u. unit-cell volume = 573.8039 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.329371 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.070099 celldm(5)= 0.070099 celldm(6)= 0.070099 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.070099 0.997540 0.000000 ) a(3) = ( 0.070099 0.065346 0.995397 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.070272 -0.065810 ) b(2) = ( 0.000000 1.002466 -0.065810 ) b(3) = ( 0.000000 0.000000 1.004624 ) 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 Br read from file: /home/autes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 K read from file: /home/autes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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) Br 7.00 79.90400 Br( 1.00) K 9.00 39.09830 K( 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= 294 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0138889 -0.0009760 -0.0009140), wk = 0.0034014 k( 3) = ( 0.0277778 -0.0019520 -0.0018281), wk = 0.0034014 k( 4) = ( 0.0416667 -0.0029280 -0.0027421), wk = 0.0034014 k( 5) = ( 0.0555556 -0.0039040 -0.0036561), wk = 0.0034014 k( 6) = ( 0.0694444 -0.0048800 -0.0045701), wk = 0.0034014 k( 7) = ( 0.0833333 -0.0058560 -0.0054842), wk = 0.0034014 k( 8) = ( 0.0972222 -0.0068320 -0.0063982), wk = 0.0034014 k( 9) = ( 0.1111111 -0.0078080 -0.0073122), wk = 0.0034014 k( 10) = ( 0.1250000 -0.0087840 -0.0082262), wk = 0.0034014 k( 11) = ( 0.1388889 -0.0097600 -0.0091403), wk = 0.0034014 k( 12) = ( 0.1527778 -0.0107360 -0.0100543), wk = 0.0034014 k( 13) = ( 0.1666667 -0.0117120 -0.0109683), wk = 0.0034014 k( 14) = ( 0.1805556 -0.0126880 -0.0118824), wk = 0.0034014 k( 15) = ( 0.1944444 -0.0136640 -0.0127964), wk = 0.0034014 k( 16) = ( 0.2083333 -0.0146400 -0.0137104), wk = 0.0034014 k( 17) = ( 0.2222222 -0.0156160 -0.0146244), wk = 0.0034014 k( 18) = ( 0.2361111 -0.0165920 -0.0155385), wk = 0.0034014 k( 19) = ( 0.2500000 -0.0175680 -0.0164525), wk = 0.0034014 k( 20) = ( 0.2638889 -0.0185440 -0.0173665), wk = 0.0034014 k( 21) = ( 0.2777778 -0.0195200 -0.0182805), wk = 0.0034014 k( 22) = ( 0.2916667 -0.0204960 -0.0191946), wk = 0.0034014 k( 23) = ( 0.3055556 -0.0214720 -0.0201086), wk = 0.0034014 k( 24) = ( 0.3194444 -0.0224480 -0.0210226), wk = 0.0034014 k( 25) = ( 0.3333333 -0.0234240 -0.0219367), wk = 0.0034014 k( 26) = ( 0.3472222 -0.0244000 -0.0228507), wk = 0.0034014 k( 27) = ( 0.3611111 -0.0253760 -0.0237647), wk = 0.0034014 k( 28) = ( 0.3750000 -0.0263520 -0.0246787), wk = 0.0034014 k( 29) = ( 0.3888889 -0.0273280 -0.0255928), wk = 0.0034014 k( 30) = ( 0.4027778 -0.0283040 -0.0265068), wk = 0.0034014 k( 31) = ( 0.4166667 -0.0292800 -0.0274208), wk = 0.0034014 k( 32) = ( 0.4305556 -0.0302560 -0.0283348), wk = 0.0034014 k( 33) = ( 0.4444444 -0.0312320 -0.0292489), wk = 0.0034014 k( 34) = ( 0.4583333 -0.0322080 -0.0301629), wk = 0.0034014 k( 35) = ( 0.4722222 -0.0331840 -0.0310769), wk = 0.0034014 k( 36) = ( 0.4861111 -0.0341600 -0.0319910), wk = 0.0034014 k( 37) = ( 0.5000000 -0.0351360 -0.0329050), wk = 0.0034014 k( 38) = ( 0.5000000 -0.0351360 -0.0329050), wk = 0.0034014 k( 39) = ( 0.5000000 -0.0255794 -0.0431095), wk = 0.0034014 k( 40) = ( 0.5000000 -0.0160228 -0.0533140), wk = 0.0034014 k( 41) = ( 0.5000000 -0.0064663 -0.0635185), wk = 0.0034014 k( 42) = ( 0.5000000 0.0030903 -0.0737230), wk = 0.0034014 k( 43) = ( 0.5000000 0.0126468 -0.0839275), wk = 0.0034014 k( 44) = ( 0.5000000 0.0222034 -0.0941320), wk = 0.0034014 k( 45) = ( 0.5000000 0.0317600 -0.1043365), wk = 0.0034014 k( 46) = ( 0.5000000 0.0413165 -0.1145410), wk = 0.0034014 k( 47) = ( 0.5000000 0.0508731 -0.1247455), wk = 0.0034014 k( 48) = ( 0.5000000 0.0604296 -0.1349500), wk = 0.0034014 k( 49) = ( 0.5000000 0.0699862 -0.1451545), wk = 0.0034014 k( 50) = ( 0.5000000 0.0795427 -0.1553590), wk = 0.0034014 k( 51) = ( 0.5000000 0.0890993 -0.1655635), wk = 0.0034014 k( 52) = ( 0.5000000 0.0986559 -0.1757680), wk = 0.0034014 k( 53) = ( 0.5000000 0.1082124 -0.1859725), wk = 0.0034014 k( 54) = ( 0.5000000 0.1177690 -0.1961770), wk = 0.0034014 k( 55) = ( 0.5000000 0.1273255 -0.2063815), wk = 0.0034014 k( 56) = ( 0.5000000 0.1368821 -0.2165860), wk = 0.0034014 k( 57) = ( 0.5000000 0.1464386 -0.2267905), wk = 0.0034014 k( 58) = ( 0.5000000 0.1559952 -0.2369950), wk = 0.0034014 k( 59) = ( 0.5000000 0.1655518 -0.2471995), wk = 0.0034014 k( 60) = ( 0.5000000 0.1751083 -0.2574040), wk = 0.0034014 k( 61) = ( 0.5000000 0.1846649 -0.2676085), wk = 0.0034014 k( 62) = ( 0.5000000 0.1942214 -0.2778130), wk = 0.0034014 k( 63) = ( 0.5000000 0.2037780 -0.2880175), wk = 0.0034014 k( 64) = ( 0.5000000 0.2133346 -0.2982220), wk = 0.0034014 k( 65) = ( 0.5000000 0.2228911 -0.3084264), wk = 0.0034014 k( 66) = ( 0.5000000 0.2324477 -0.3186309), wk = 0.0034014 k( 67) = ( 0.5000000 0.2420042 -0.3288354), wk = 0.0034014 k( 68) = ( 0.5000000 0.2515608 -0.3390399), wk = 0.0034014 k( 69) = ( 0.5000000 0.2611174 -0.3492444), wk = 0.0034014 k( 70) = ( 0.5000000 0.2706739 -0.3594489), wk = 0.0034014 k( 71) = ( 0.5000000 0.2802305 -0.3696534), wk = 0.0034014 k( 72) = ( 0.5000000 0.2897870 -0.3798579), wk = 0.0034014 k( 73) = ( 0.5000000 0.2993436 -0.3900624), wk = 0.0034014 k( 74) = ( 0.5000000 0.3089001 -0.4002669), wk = 0.0034014 k( 75) = ( 0.5000000 0.3184567 -0.4104714), wk = 0.0034014 k( 76) = ( 0.5000000 0.3280133 -0.4206759), wk = 0.0034014 k( 77) = ( 0.5000000 0.3375698 -0.4308804), wk = 0.0034014 k( 78) = ( 0.5000000 0.3471264 -0.4410849), wk = 0.0034014 k( 79) = ( 0.5000000 0.3566829 -0.4512894), wk = 0.0034014 k( 80) = ( 0.5000000 0.3662395 -0.4614939), wk = 0.0034014 k( 81) = ( 0.5000000 0.3757961 -0.4716984), wk = 0.0034014 k( 82) = ( 0.5000000 0.3853526 -0.4819029), wk = 0.0034014 k( 83) = ( 0.5000000 0.3949092 -0.4921074), wk = 0.0034014 k( 84) = ( 0.5000000 0.4044657 -0.5023119), wk = 0.0034014 k( 85) = ( 0.5614797 0.4617768 0.3706920), wk = 0.0034014 k( 86) = ( 0.5526969 0.4623939 0.3800934), wk = 0.0034014 k( 87) = ( 0.5439141 0.4630111 0.3894948), wk = 0.0034014 k( 88) = ( 0.5351313 0.4636283 0.3988963), wk = 0.0034014 k( 89) = ( 0.5263484 0.4642455 0.4082977), wk = 0.0034014 k( 90) = ( 0.5175656 0.4648627 0.4176991), wk = 0.0034014 k( 91) = ( 0.5087828 0.4654799 0.4271005), wk = 0.0034014 k( 92) = ( 0.5000000 0.4660971 0.4365020), wk = 0.0034014 k( 93) = ( 0.5000000 0.4660971 0.4365020), wk = 0.0034014 k( 94) = ( 0.4913793 0.4580609 0.4289761), wk = 0.0034014 k( 95) = ( 0.4827586 0.4500247 0.4214502), wk = 0.0034014 k( 96) = ( 0.4741379 0.4419886 0.4139243), wk = 0.0034014 k( 97) = ( 0.4655172 0.4339524 0.4063984), wk = 0.0034014 k( 98) = ( 0.4568966 0.4259163 0.3988725), wk = 0.0034014 k( 99) = ( 0.4482759 0.4178801 0.3913466), wk = 0.0034014 k( 100) = ( 0.4396552 0.4098440 0.3838207), wk = 0.0034014 k( 101) = ( 0.4310345 0.4018078 0.3762948), wk = 0.0034014 k( 102) = ( 0.4224138 0.3937716 0.3687689), wk = 0.0034014 k( 103) = ( 0.4137931 0.3857355 0.3612430), wk = 0.0034014 k( 104) = ( 0.4051724 0.3776993 0.3537171), wk = 0.0034014 k( 105) = ( 0.3965517 0.3696632 0.3461912), wk = 0.0034014 k( 106) = ( 0.3879310 0.3616270 0.3386653), wk = 0.0034014 k( 107) = ( 0.3793103 0.3535909 0.3311394), wk = 0.0034014 k( 108) = ( 0.3706897 0.3455547 0.3236135), wk = 0.0034014 k( 109) = ( 0.3620690 0.3375186 0.3160876), wk = 0.0034014 k( 110) = ( 0.3534483 0.3294824 0.3085617), wk = 0.0034014 k( 111) = ( 0.3448276 0.3214462 0.3010358), wk = 0.0034014 k( 112) = ( 0.3362069 0.3134101 0.2935099), wk = 0.0034014 k( 113) = ( 0.3275862 0.3053739 0.2859840), wk = 0.0034014 k( 114) = ( 0.3189655 0.2973378 0.2784582), wk = 0.0034014 k( 115) = ( 0.3103448 0.2893016 0.2709323), wk = 0.0034014 k( 116) = ( 0.3017241 0.2812655 0.2634064), wk = 0.0034014 k( 117) = ( 0.2931034 0.2732293 0.2558805), wk = 0.0034014 k( 118) = ( 0.2844828 0.2651932 0.2483546), wk = 0.0034014 k( 119) = ( 0.2758621 0.2571570 0.2408287), wk = 0.0034014 k( 120) = ( 0.2672414 0.2491208 0.2333028), wk = 0.0034014 k( 121) = ( 0.2586207 0.2410847 0.2257769), wk = 0.0034014 k( 122) = ( 0.2500000 0.2330485 0.2182510), wk = 0.0034014 k( 123) = ( 0.2413793 0.2250124 0.2107251), wk = 0.0034014 k( 124) = ( 0.2327586 0.2169762 0.2031992), wk = 0.0034014 k( 125) = ( 0.2241379 0.2089401 0.1956733), wk = 0.0034014 k( 126) = ( 0.2155172 0.2009039 0.1881474), wk = 0.0034014 k( 127) = ( 0.2068966 0.1928677 0.1806215), wk = 0.0034014 k( 128) = ( 0.1982759 0.1848316 0.1730956), wk = 0.0034014 k( 129) = ( 0.1896552 0.1767954 0.1655697), wk = 0.0034014 k( 130) = ( 0.1810345 0.1687593 0.1580438), wk = 0.0034014 k( 131) = ( 0.1724138 0.1607231 0.1505179), wk = 0.0034014 k( 132) = ( 0.1637931 0.1526870 0.1429920), wk = 0.0034014 k( 133) = ( 0.1551724 0.1446508 0.1354661), wk = 0.0034014 k( 134) = ( 0.1465517 0.1366147 0.1279402), wk = 0.0034014 k( 135) = ( 0.1379310 0.1285785 0.1204143), wk = 0.0034014 k( 136) = ( 0.1293103 0.1205423 0.1128884), wk = 0.0034014 k( 137) = ( 0.1206897 0.1125062 0.1053625), wk = 0.0034014 k( 138) = ( 0.1120690 0.1044700 0.0978367), wk = 0.0034014 k( 139) = ( 0.1034483 0.0964339 0.0903108), wk = 0.0034014 k( 140) = ( 0.0948276 0.0883977 0.0827849), wk = 0.0034014 k( 141) = ( 0.0862069 0.0803616 0.0752590), wk = 0.0034014 k( 142) = ( 0.0775862 0.0723254 0.0677331), wk = 0.0034014 k( 143) = ( 0.0689655 0.0642893 0.0602072), wk = 0.0034014 k( 144) = ( 0.0603448 0.0562531 0.0526813), wk = 0.0034014 k( 145) = ( 0.0517241 0.0482169 0.0451554), wk = 0.0034014 k( 146) = ( 0.0431035 0.0401808 0.0376295), wk = 0.0034014 k( 147) = ( 0.0344828 0.0321446 0.0301036), wk = 0.0034014 k( 148) = ( 0.0258621 0.0241085 0.0225777), wk = 0.0034014 k( 149) = ( 0.0172414 0.0160723 0.0150518), wk = 0.0034014 k( 150) = ( 0.0086207 0.0080362 0.0075259), wk = 0.0034014 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 152) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 153) = ( 0.0093852 -0.0006595 -0.0100462), wk = 0.0034014 k( 154) = ( 0.0187704 -0.0013190 -0.0200925), wk = 0.0034014 k( 155) = ( 0.0281556 -0.0019785 -0.0301387), wk = 0.0034014 k( 156) = ( 0.0375408 -0.0026381 -0.0401850), wk = 0.0034014 k( 157) = ( 0.0469260 -0.0032976 -0.0502312), wk = 0.0034014 k( 158) = ( 0.0563112 -0.0039571 -0.0602774), wk = 0.0034014 k( 159) = ( 0.0656964 -0.0046166 -0.0703237), wk = 0.0034014 k( 160) = ( 0.0750816 -0.0052761 -0.0803699), wk = 0.0034014 k( 161) = ( 0.0844668 -0.0059356 -0.0904162), wk = 0.0034014 k( 162) = ( 0.0938520 -0.0065952 -0.1004624), wk = 0.0034014 k( 163) = ( 0.1032372 -0.0072547 -0.1105086), wk = 0.0034014 k( 164) = ( 0.1126224 -0.0079142 -0.1205549), wk = 0.0034014 k( 165) = ( 0.1220076 -0.0085737 -0.1306011), wk = 0.0034014 k( 166) = ( 0.1313928 -0.0092332 -0.1406473), wk = 0.0034014 k( 167) = ( 0.1407780 -0.0098927 -0.1506936), wk = 0.0034014 k( 168) = ( 0.1501632 -0.0105523 -0.1607398), wk = 0.0034014 k( 169) = ( 0.1595485 -0.0112118 -0.1707861), wk = 0.0034014 k( 170) = ( 0.1689336 -0.0118713 -0.1808323), wk = 0.0034014 k( 171) = ( 0.1783189 -0.0125308 -0.1908785), wk = 0.0034014 k( 172) = ( 0.1877041 -0.0131903 -0.2009248), wk = 0.0034014 k( 173) = ( 0.1970893 -0.0138498 -0.2109710), wk = 0.0034014 k( 174) = ( 0.2064745 -0.0145094 -0.2210172), wk = 0.0034014 k( 175) = ( 0.2158597 -0.0151689 -0.2310635), wk = 0.0034014 k( 176) = ( 0.2252449 -0.0158284 -0.2411097), wk = 0.0034014 k( 177) = ( 0.2346301 -0.0164879 -0.2511560), wk = 0.0034014 k( 178) = ( 0.2440153 -0.0171474 -0.2612022), wk = 0.0034014 k( 179) = ( 0.2534005 -0.0178069 -0.2712484), wk = 0.0034014 k( 180) = ( 0.2627857 -0.0184665 -0.2812947), wk = 0.0034014 k( 181) = ( 0.2721709 -0.0191260 -0.2913409), wk = 0.0034014 k( 182) = ( 0.2815561 -0.0197855 -0.3013872), wk = 0.0034014 k( 183) = ( 0.2909413 -0.0204450 -0.3114334), wk = 0.0034014 k( 184) = ( 0.3003265 -0.0211045 -0.3214796), wk = 0.0034014 k( 185) = ( 0.3097117 -0.0217640 -0.3315259), wk = 0.0034014 k( 186) = ( 0.3190969 -0.0224236 -0.3415721), wk = 0.0034014 k( 187) = ( 0.3284821 -0.0230831 -0.3516184), wk = 0.0034014 k( 188) = ( 0.3378673 -0.0237426 -0.3616646), wk = 0.0034014 k( 189) = ( 0.3472525 -0.0244021 -0.3717108), wk = 0.0034014 k( 190) = ( 0.3566377 -0.0250616 -0.3817571), wk = 0.0034014 k( 191) = ( 0.3660229 -0.0257211 -0.3918033), wk = 0.0034014 k( 192) = ( 0.3754081 -0.0263806 -0.4018495), wk = 0.0034014 k( 193) = ( 0.3847933 -0.0270402 -0.4118958), wk = 0.0034014 k( 194) = ( 0.3941785 -0.0276997 -0.4219420), wk = 0.0034014 k( 195) = ( 0.4035637 -0.0283592 -0.4319883), wk = 0.0034014 k( 196) = ( 0.4129489 -0.0290187 -0.4420345), wk = 0.0034014 k( 197) = ( 0.4223341 -0.0296782 -0.4520807), wk = 0.0034014 k( 198) = ( 0.4317193 -0.0303377 -0.4621270), wk = 0.0034014 k( 199) = ( 0.4411045 -0.0309973 -0.4721732), wk = 0.0034014 k( 200) = ( 0.4504897 -0.0316568 -0.4822195), wk = 0.0034014 k( 201) = ( 0.4598749 -0.0323163 -0.4922657), wk = 0.0034014 k( 202) = ( 0.4692601 -0.0329758 -0.5023119), wk = 0.0034014 k( 203) = ( 0.5307399 0.4331212 -0.0658100), wk = 0.0034014 k( 204) = ( 0.5230549 0.4413652 -0.0658100), wk = 0.0034014 k( 205) = ( 0.5153699 0.4496091 -0.0658100), wk = 0.0034014 k( 206) = ( 0.5076850 0.4578531 -0.0658100), wk = 0.0034014 k( 207) = ( 0.5000000 0.4660971 -0.0658100), wk = 0.0034014 k( 208) = ( 0.5000000 0.4660971 -0.0658100), wk = 0.0034014 k( 209) = ( 0.5009606 0.4669925 -0.0521693), wk = 0.0034014 k( 210) = ( 0.5019212 0.4678880 -0.0385286), wk = 0.0034014 k( 211) = ( 0.5028819 0.4687835 -0.0248879), wk = 0.0034014 k( 212) = ( 0.5038425 0.4696790 -0.0112472), wk = 0.0034014 k( 213) = ( 0.5048031 0.4705745 0.0023935), wk = 0.0034014 k( 214) = ( 0.5057637 0.4714700 0.0160341), wk = 0.0034014 k( 215) = ( 0.5067243 0.4723654 0.0296748), wk = 0.0034014 k( 216) = ( 0.5076850 0.4732609 0.0433155), wk = 0.0034014 k( 217) = ( 0.5086456 0.4741564 0.0569562), wk = 0.0034014 k( 218) = ( 0.5096062 0.4750519 0.0705969), wk = 0.0034014 k( 219) = ( 0.5105668 0.4759474 0.0842376), wk = 0.0034014 k( 220) = ( 0.5115274 0.4768429 0.0978783), wk = 0.0034014 k( 221) = ( 0.5124881 0.4777384 0.1115190), wk = 0.0034014 k( 222) = ( 0.5134487 0.4786338 0.1251596), wk = 0.0034014 k( 223) = ( 0.5144093 0.4795293 0.1388003), wk = 0.0034014 k( 224) = ( 0.5153699 0.4804248 0.1524410), wk = 0.0034014 k( 225) = ( 0.5163306 0.4813203 0.1660817), wk = 0.0034014 k( 226) = ( 0.5172912 0.4822158 0.1797224), wk = 0.0034014 k( 227) = ( 0.5182518 0.4831113 0.1933631), wk = 0.0034014 k( 228) = ( 0.5192124 0.4840068 0.2070038), wk = 0.0034014 k( 229) = ( 0.5201730 0.4849022 0.2206444), wk = 0.0034014 k( 230) = ( 0.5211337 0.4857977 0.2342851), wk = 0.0034014 k( 231) = ( 0.5220943 0.4866932 0.2479258), wk = 0.0034014 k( 232) = ( 0.5230549 0.4875887 0.2615665), wk = 0.0034014 k( 233) = ( 0.5240155 0.4884842 0.2752072), wk = 0.0034014 k( 234) = ( 0.5249761 0.4893797 0.2888479), wk = 0.0034014 k( 235) = ( 0.5259367 0.4902751 0.3024886), wk = 0.0034014 k( 236) = ( 0.5268974 0.4911706 0.3161293), wk = 0.0034014 k( 237) = ( 0.5278580 0.4920661 0.3297699), wk = 0.0034014 k( 238) = ( 0.5288186 0.4929616 0.3434106), wk = 0.0034014 k( 239) = ( 0.5297792 0.4938571 0.3570513), wk = 0.0034014 k( 240) = ( 0.5307399 0.4947526 0.3706920), wk = 0.0034014 k( 241) = ( 0.5307399 0.4947526 0.3706920), wk = 0.0034014 k( 242) = ( 0.5256165 0.4899767 0.3816603), wk = 0.0034014 k( 243) = ( 0.5204932 0.4852007 0.3926286), wk = 0.0034014 k( 244) = ( 0.5153699 0.4804248 0.4035970), wk = 0.0034014 k( 245) = ( 0.5102466 0.4756489 0.4145653), wk = 0.0034014 k( 246) = ( 0.5051233 0.4708730 0.4255336), wk = 0.0034014 k( 247) = ( 0.5000000 0.4660971 0.4365020), wk = 0.0034014 k( 248) = ( 0.5000000 -0.0351360 -0.0329050), wk = 0.0034014 k( 249) = ( 0.5013365 -0.0250034 -0.0234158), wk = 0.0034014 k( 250) = ( 0.5026730 -0.0148709 -0.0139266), wk = 0.0034014 k( 251) = ( 0.5040096 -0.0047383 -0.0044375), wk = 0.0034014 k( 252) = ( 0.5053461 0.0053942 0.0050517), wk = 0.0034014 k( 253) = ( 0.5066826 0.0155268 0.0145409), wk = 0.0034014 k( 254) = ( 0.5080191 0.0256593 0.0240301), wk = 0.0034014 k( 255) = ( 0.5093556 0.0357919 0.0335192), wk = 0.0034014 k( 256) = ( 0.5106921 0.0459244 0.0430084), wk = 0.0034014 k( 257) = ( 0.5120286 0.0560569 0.0524976), wk = 0.0034014 k( 258) = ( 0.5133652 0.0661895 0.0619867), wk = 0.0034014 k( 259) = ( 0.5147017 0.0763220 0.0714759), wk = 0.0034014 k( 260) = ( 0.5160382 0.0864546 0.0809651), wk = 0.0034014 k( 261) = ( 0.5173747 0.0965871 0.0904543), wk = 0.0034014 k( 262) = ( 0.5187112 0.1067197 0.0999434), wk = 0.0034014 k( 263) = ( 0.5200477 0.1168522 0.1094326), wk = 0.0034014 k( 264) = ( 0.5213842 0.1269848 0.1189218), wk = 0.0034014 k( 265) = ( 0.5227208 0.1371173 0.1284110), wk = 0.0034014 k( 266) = ( 0.5240573 0.1472498 0.1379001), wk = 0.0034014 k( 267) = ( 0.5253938 0.1573824 0.1473893), wk = 0.0034014 k( 268) = ( 0.5267303 0.1675149 0.1568785), wk = 0.0034014 k( 269) = ( 0.5280668 0.1776475 0.1663677), wk = 0.0034014 k( 270) = ( 0.5294033 0.1877800 0.1758568), wk = 0.0034014 k( 271) = ( 0.5307399 0.1979126 0.1853460), wk = 0.0034014 k( 272) = ( 0.5320764 0.2080451 0.1948352), wk = 0.0034014 k( 273) = ( 0.5334129 0.2181777 0.2043243), wk = 0.0034014 k( 274) = ( 0.5347494 0.2283102 0.2138135), wk = 0.0034014 k( 275) = ( 0.5360859 0.2384427 0.2233027), wk = 0.0034014 k( 276) = ( 0.5374224 0.2485753 0.2327919), wk = 0.0034014 k( 277) = ( 0.5387589 0.2587078 0.2422810), wk = 0.0034014 k( 278) = ( 0.5400955 0.2688404 0.2517702), wk = 0.0034014 k( 279) = ( 0.5414320 0.2789729 0.2612594), wk = 0.0034014 k( 280) = ( 0.5427685 0.2891055 0.2707486), wk = 0.0034014 k( 281) = ( 0.5441050 0.2992380 0.2802377), wk = 0.0034014 k( 282) = ( 0.5454415 0.3093706 0.2897269), wk = 0.0034014 k( 283) = ( 0.5467780 0.3195031 0.2992161), wk = 0.0034014 k( 284) = ( 0.5481146 0.3296356 0.3087053), wk = 0.0034014 k( 285) = ( 0.5494511 0.3397682 0.3181944), wk = 0.0034014 k( 286) = ( 0.5507876 0.3499007 0.3276836), wk = 0.0034014 k( 287) = ( 0.5521241 0.3600333 0.3371728), wk = 0.0034014 k( 288) = ( 0.5534606 0.3701658 0.3466619), wk = 0.0034014 k( 289) = ( 0.5547971 0.3802984 0.3561511), wk = 0.0034014 k( 290) = ( 0.5561337 0.3904309 0.3656403), wk = 0.0034014 k( 291) = ( 0.5574702 0.4005635 0.3751295), wk = 0.0034014 k( 292) = ( 0.5588067 0.4106960 0.3846186), wk = 0.0034014 k( 293) = ( 0.5601432 0.4208286 0.3941078), wk = 0.0034014 k( 294) = ( 0.5614797 0.4309611 0.4035970), wk = 0.0034014 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0138889 0.0000000 0.0000000), wk = 0.0034014 k( 3) = ( 0.0277778 0.0000000 0.0000000), wk = 0.0034014 k( 4) = ( 0.0416667 0.0000000 0.0000000), wk = 0.0034014 k( 5) = ( 0.0555556 0.0000000 0.0000000), wk = 0.0034014 k( 6) = ( 0.0694444 0.0000000 0.0000000), wk = 0.0034014 k( 7) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0034014 k( 8) = ( 0.0972222 0.0000000 0.0000000), wk = 0.0034014 k( 9) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0034014 k( 10) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0034014 k( 11) = ( 0.1388889 0.0000000 0.0000000), wk = 0.0034014 k( 12) = ( 0.1527778 0.0000000 0.0000000), wk = 0.0034014 k( 13) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0034014 k( 14) = ( 0.1805556 0.0000000 0.0000000), wk = 0.0034014 k( 15) = ( 0.1944444 0.0000000 0.0000000), wk = 0.0034014 k( 16) = ( 0.2083333 0.0000000 0.0000000), wk = 0.0034014 k( 17) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0034014 k( 18) = ( 0.2361111 -0.0000000 0.0000000), wk = 0.0034014 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0034014 k( 20) = ( 0.2638889 0.0000000 0.0000000), wk = 0.0034014 k( 21) = ( 0.2777778 0.0000000 0.0000000), wk = 0.0034014 k( 22) = ( 0.2916667 0.0000000 0.0000000), wk = 0.0034014 k( 23) = ( 0.3055556 0.0000000 0.0000000), wk = 0.0034014 k( 24) = ( 0.3194444 0.0000000 0.0000000), wk = 0.0034014 k( 25) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0034014 k( 26) = ( 0.3472222 0.0000000 0.0000000), wk = 0.0034014 k( 27) = ( 0.3611111 0.0000000 0.0000000), wk = 0.0034014 k( 28) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0034014 k( 29) = ( 0.3888889 0.0000000 0.0000000), wk = 0.0034014 k( 30) = ( 0.4027778 0.0000000 0.0000000), wk = 0.0034014 k( 31) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0034014 k( 32) = ( 0.4305556 0.0000000 0.0000000), wk = 0.0034014 k( 33) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0034014 k( 34) = ( 0.4583333 0.0000000 0.0000000), wk = 0.0034014 k( 35) = ( 0.4722222 -0.0000000 0.0000000), wk = 0.0034014 k( 36) = ( 0.4861111 0.0000000 0.0000000), wk = 0.0034014 k( 37) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034014 k( 38) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034014 k( 39) = ( 0.5000000 0.0095331 -0.0095330), wk = 0.0034014 k( 40) = ( 0.5000000 0.0190661 -0.0190661), wk = 0.0034014 k( 41) = ( 0.5000000 0.0285992 -0.0285991), wk = 0.0034014 k( 42) = ( 0.5000000 0.0381322 -0.0381322), wk = 0.0034014 k( 43) = ( 0.5000000 0.0476652 -0.0476652), wk = 0.0034014 k( 44) = ( 0.5000000 0.0571983 -0.0571983), wk = 0.0034014 k( 45) = ( 0.5000000 0.0667313 -0.0667313), wk = 0.0034014 k( 46) = ( 0.5000000 0.0762644 -0.0762644), wk = 0.0034014 k( 47) = ( 0.5000000 0.0857974 -0.0857974), wk = 0.0034014 k( 48) = ( 0.5000000 0.0953305 -0.0953305), wk = 0.0034014 k( 49) = ( 0.5000000 0.1048635 -0.1048635), wk = 0.0034014 k( 50) = ( 0.5000000 0.1143966 -0.1143966), wk = 0.0034014 k( 51) = ( 0.5000000 0.1239297 -0.1239297), wk = 0.0034014 k( 52) = ( 0.5000000 0.1334627 -0.1334627), wk = 0.0034014 k( 53) = ( 0.5000000 0.1429958 -0.1429957), wk = 0.0034014 k( 54) = ( 0.5000000 0.1525288 -0.1525288), wk = 0.0034014 k( 55) = ( 0.5000000 0.1620618 -0.1620618), wk = 0.0034014 k( 56) = ( 0.5000000 0.1715949 -0.1715949), wk = 0.0034014 k( 57) = ( 0.5000000 0.1811279 -0.1811279), wk = 0.0034014 k( 58) = ( 0.5000000 0.1906610 -0.1906610), wk = 0.0034014 k( 59) = ( 0.5000000 0.2001940 -0.2001940), wk = 0.0034014 k( 60) = ( 0.5000000 0.2097271 -0.2097271), wk = 0.0034014 k( 61) = ( 0.5000000 0.2192601 -0.2192601), wk = 0.0034014 k( 62) = ( 0.5000000 0.2287932 -0.2287932), wk = 0.0034014 k( 63) = ( 0.5000000 0.2383262 -0.2383262), wk = 0.0034014 k( 64) = ( 0.5000000 0.2478593 -0.2478593), wk = 0.0034014 k( 65) = ( 0.5000000 0.2573923 -0.2573923), wk = 0.0034014 k( 66) = ( 0.5000000 0.2669254 -0.2669254), wk = 0.0034014 k( 67) = ( 0.5000000 0.2764584 -0.2764584), wk = 0.0034014 k( 68) = ( 0.5000000 0.2859915 -0.2859915), wk = 0.0034014 k( 69) = ( 0.5000000 0.2955245 -0.2955245), wk = 0.0034014 k( 70) = ( 0.5000000 0.3050576 -0.3050576), wk = 0.0034014 k( 71) = ( 0.5000000 0.3145906 -0.3145906), wk = 0.0034014 k( 72) = ( 0.5000000 0.3241237 -0.3241237), wk = 0.0034014 k( 73) = ( 0.5000000 0.3336567 -0.3336567), wk = 0.0034014 k( 74) = ( 0.5000000 0.3431898 -0.3431898), wk = 0.0034014 k( 75) = ( 0.5000000 0.3527228 -0.3527228), wk = 0.0034014 k( 76) = ( 0.5000000 0.3622559 -0.3622559), wk = 0.0034014 k( 77) = ( 0.5000000 0.3717889 -0.3717889), wk = 0.0034014 k( 78) = ( 0.5000000 0.3813220 -0.3813220), wk = 0.0034014 k( 79) = ( 0.5000000 0.3908550 -0.3908550), wk = 0.0034014 k( 80) = ( 0.5000000 0.4003881 -0.4003881), wk = 0.0034014 k( 81) = ( 0.5000000 0.4099211 -0.4099211), wk = 0.0034014 k( 82) = ( 0.5000000 0.4194542 -0.4194542), wk = 0.0034014 k( 83) = ( 0.5000000 0.4289872 -0.4289872), wk = 0.0034014 k( 84) = ( 0.5000000 0.4385203 -0.4385203), wk = 0.0034014 k( 85) = ( 0.5614797 0.5000000 0.4385203), wk = 0.0034014 k( 86) = ( 0.5526969 0.5000000 0.4473031), wk = 0.0034014 k( 87) = ( 0.5439141 0.5000000 0.4560859), wk = 0.0034014 k( 88) = ( 0.5351313 0.5000000 0.4648687), wk = 0.0034014 k( 89) = ( 0.5263484 0.5000000 0.4736515), wk = 0.0034014 k( 90) = ( 0.5175656 0.5000000 0.4824344), wk = 0.0034014 k( 91) = ( 0.5087828 0.5000000 0.4912172), wk = 0.0034014 k( 92) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 k( 93) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 k( 94) = ( 0.4913793 0.4913793 0.4913793), wk = 0.0034014 k( 95) = ( 0.4827586 0.4827586 0.4827586), wk = 0.0034014 k( 96) = ( 0.4741379 0.4741379 0.4741379), wk = 0.0034014 k( 97) = ( 0.4655172 0.4655172 0.4655172), wk = 0.0034014 k( 98) = ( 0.4568966 0.4568966 0.4568965), wk = 0.0034014 k( 99) = ( 0.4482759 0.4482759 0.4482759), wk = 0.0034014 k( 100) = ( 0.4396552 0.4396552 0.4396552), wk = 0.0034014 k( 101) = ( 0.4310345 0.4310345 0.4310345), wk = 0.0034014 k( 102) = ( 0.4224138 0.4224138 0.4224138), wk = 0.0034014 k( 103) = ( 0.4137931 0.4137931 0.4137931), wk = 0.0034014 k( 104) = ( 0.4051724 0.4051724 0.4051724), wk = 0.0034014 k( 105) = ( 0.3965517 0.3965517 0.3965517), wk = 0.0034014 k( 106) = ( 0.3879310 0.3879310 0.3879310), wk = 0.0034014 k( 107) = ( 0.3793103 0.3793103 0.3793103), wk = 0.0034014 k( 108) = ( 0.3706897 0.3706897 0.3706897), wk = 0.0034014 k( 109) = ( 0.3620690 0.3620690 0.3620690), wk = 0.0034014 k( 110) = ( 0.3534483 0.3534483 0.3534483), wk = 0.0034014 k( 111) = ( 0.3448276 0.3448276 0.3448276), wk = 0.0034014 k( 112) = ( 0.3362069 0.3362069 0.3362069), wk = 0.0034014 k( 113) = ( 0.3275862 0.3275862 0.3275862), wk = 0.0034014 k( 114) = ( 0.3189655 0.3189655 0.3189655), wk = 0.0034014 k( 115) = ( 0.3103448 0.3103448 0.3103448), wk = 0.0034014 k( 116) = ( 0.3017241 0.3017241 0.3017241), wk = 0.0034014 k( 117) = ( 0.2931034 0.2931034 0.2931034), wk = 0.0034014 k( 118) = ( 0.2844828 0.2844828 0.2844828), wk = 0.0034014 k( 119) = ( 0.2758621 0.2758621 0.2758621), wk = 0.0034014 k( 120) = ( 0.2672414 0.2672414 0.2672414), wk = 0.0034014 k( 121) = ( 0.2586207 0.2586207 0.2586207), wk = 0.0034014 k( 122) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034014 k( 123) = ( 0.2413793 0.2413793 0.2413793), wk = 0.0034014 k( 124) = ( 0.2327586 0.2327586 0.2327586), wk = 0.0034014 k( 125) = ( 0.2241379 0.2241379 0.2241379), wk = 0.0034014 k( 126) = ( 0.2155172 0.2155172 0.2155172), wk = 0.0034014 k( 127) = ( 0.2068966 0.2068966 0.2068965), wk = 0.0034014 k( 128) = ( 0.1982759 0.1982759 0.1982759), wk = 0.0034014 k( 129) = ( 0.1896552 0.1896552 0.1896552), wk = 0.0034014 k( 130) = ( 0.1810345 0.1810345 0.1810345), wk = 0.0034014 k( 131) = ( 0.1724138 0.1724138 0.1724138), wk = 0.0034014 k( 132) = ( 0.1637931 0.1637931 0.1637931), wk = 0.0034014 k( 133) = ( 0.1551724 0.1551724 0.1551724), wk = 0.0034014 k( 134) = ( 0.1465517 0.1465517 0.1465517), wk = 0.0034014 k( 135) = ( 0.1379310 0.1379310 0.1379310), wk = 0.0034014 k( 136) = ( 0.1293103 0.1293103 0.1293103), wk = 0.0034014 k( 137) = ( 0.1206897 0.1206897 0.1206897), wk = 0.0034014 k( 138) = ( 0.1120690 0.1120690 0.1120690), wk = 0.0034014 k( 139) = ( 0.1034483 0.1034483 0.1034483), wk = 0.0034014 k( 140) = ( 0.0948276 0.0948276 0.0948276), wk = 0.0034014 k( 141) = ( 0.0862069 0.0862069 0.0862069), wk = 0.0034014 k( 142) = ( 0.0775862 0.0775862 0.0775862), wk = 0.0034014 k( 143) = ( 0.0689655 0.0689655 0.0689655), wk = 0.0034014 k( 144) = ( 0.0603448 0.0603448 0.0603448), wk = 0.0034014 k( 145) = ( 0.0517241 0.0517241 0.0517241), wk = 0.0034014 k( 146) = ( 0.0431035 0.0431035 0.0431034), wk = 0.0034014 k( 147) = ( 0.0344828 0.0344828 0.0344828), wk = 0.0034014 k( 148) = ( 0.0258621 0.0258621 0.0258621), wk = 0.0034014 k( 149) = ( 0.0172414 0.0172414 0.0172414), wk = 0.0034014 k( 150) = ( 0.0086207 0.0086207 0.0086207), wk = 0.0034014 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 152) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 153) = ( 0.0093852 0.0000000 -0.0093852), wk = 0.0034014 k( 154) = ( 0.0187704 0.0000000 -0.0187704), wk = 0.0034014 k( 155) = ( 0.0281556 0.0000000 -0.0281556), wk = 0.0034014 k( 156) = ( 0.0375408 0.0000000 -0.0375408), wk = 0.0034014 k( 157) = ( 0.0469260 0.0000000 -0.0469260), wk = 0.0034014 k( 158) = ( 0.0563112 0.0000000 -0.0563112), wk = 0.0034014 k( 159) = ( 0.0656964 0.0000000 -0.0656964), wk = 0.0034014 k( 160) = ( 0.0750816 0.0000000 -0.0750816), wk = 0.0034014 k( 161) = ( 0.0844668 0.0000000 -0.0844668), wk = 0.0034014 k( 162) = ( 0.0938520 0.0000000 -0.0938520), wk = 0.0034014 k( 163) = ( 0.1032372 0.0000000 -0.1032372), wk = 0.0034014 k( 164) = ( 0.1126224 0.0000000 -0.1126224), wk = 0.0034014 k( 165) = ( 0.1220076 0.0000000 -0.1220076), wk = 0.0034014 k( 166) = ( 0.1313928 0.0000000 -0.1313928), wk = 0.0034014 k( 167) = ( 0.1407780 0.0000000 -0.1407780), wk = 0.0034014 k( 168) = ( 0.1501632 0.0000000 -0.1501632), wk = 0.0034014 k( 169) = ( 0.1595485 0.0000000 -0.1595484), wk = 0.0034014 k( 170) = ( 0.1689336 0.0000000 -0.1689336), wk = 0.0034014 k( 171) = ( 0.1783189 0.0000000 -0.1783188), wk = 0.0034014 k( 172) = ( 0.1877041 0.0000000 -0.1877041), wk = 0.0034014 k( 173) = ( 0.1970893 0.0000000 -0.1970893), wk = 0.0034014 k( 174) = ( 0.2064745 0.0000000 -0.2064745), wk = 0.0034014 k( 175) = ( 0.2158597 0.0000000 -0.2158597), wk = 0.0034014 k( 176) = ( 0.2252449 0.0000000 -0.2252449), wk = 0.0034014 k( 177) = ( 0.2346301 0.0000000 -0.2346301), wk = 0.0034014 k( 178) = ( 0.2440153 0.0000000 -0.2440153), wk = 0.0034014 k( 179) = ( 0.2534005 0.0000000 -0.2534005), wk = 0.0034014 k( 180) = ( 0.2627857 0.0000000 -0.2627857), wk = 0.0034014 k( 181) = ( 0.2721709 0.0000000 -0.2721709), wk = 0.0034014 k( 182) = ( 0.2815561 0.0000000 -0.2815561), wk = 0.0034014 k( 183) = ( 0.2909413 0.0000000 -0.2909413), wk = 0.0034014 k( 184) = ( 0.3003265 0.0000000 -0.3003265), wk = 0.0034014 k( 185) = ( 0.3097117 0.0000000 -0.3097117), wk = 0.0034014 k( 186) = ( 0.3190969 0.0000000 -0.3190969), wk = 0.0034014 k( 187) = ( 0.3284821 0.0000000 -0.3284821), wk = 0.0034014 k( 188) = ( 0.3378673 0.0000000 -0.3378673), wk = 0.0034014 k( 189) = ( 0.3472525 0.0000000 -0.3472525), wk = 0.0034014 k( 190) = ( 0.3566377 0.0000000 -0.3566377), wk = 0.0034014 k( 191) = ( 0.3660229 0.0000000 -0.3660229), wk = 0.0034014 k( 192) = ( 0.3754081 0.0000000 -0.3754081), wk = 0.0034014 k( 193) = ( 0.3847933 0.0000000 -0.3847933), wk = 0.0034014 k( 194) = ( 0.3941785 0.0000000 -0.3941785), wk = 0.0034014 k( 195) = ( 0.4035637 0.0000000 -0.4035637), wk = 0.0034014 k( 196) = ( 0.4129489 0.0000000 -0.4129489), wk = 0.0034014 k( 197) = ( 0.4223341 0.0000000 -0.4223341), wk = 0.0034014 k( 198) = ( 0.4317193 0.0000000 -0.4317193), wk = 0.0034014 k( 199) = ( 0.4411045 0.0000000 -0.4411045), wk = 0.0034014 k( 200) = ( 0.4504897 0.0000000 -0.4504897), wk = 0.0034014 k( 201) = ( 0.4598749 0.0000000 -0.4598749), wk = 0.0034014 k( 202) = ( 0.4692601 0.0000000 -0.4692601), wk = 0.0034014 k( 203) = ( 0.5307399 0.4692601 0.0000000), wk = 0.0034014 k( 204) = ( 0.5230549 0.4769451 0.0000000), wk = 0.0034014 k( 205) = ( 0.5153699 0.4846301 0.0000000), wk = 0.0034014 k( 206) = ( 0.5076850 0.4923150 0.0000000), wk = 0.0034014 k( 207) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034014 k( 208) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034014 k( 209) = ( 0.5009606 0.5009606 0.0137038), wk = 0.0034014 k( 210) = ( 0.5019212 0.5019212 0.0274075), wk = 0.0034014 k( 211) = ( 0.5028819 0.5028819 0.0411113), wk = 0.0034014 k( 212) = ( 0.5038425 0.5038425 0.0548150), wk = 0.0034014 k( 213) = ( 0.5048031 0.5048031 0.0685188), wk = 0.0034014 k( 214) = ( 0.5057637 0.5057637 0.0822226), wk = 0.0034014 k( 215) = ( 0.5067243 0.5067243 0.0959263), wk = 0.0034014 k( 216) = ( 0.5076850 0.5076850 0.1096301), wk = 0.0034014 k( 217) = ( 0.5086456 0.5086456 0.1233338), wk = 0.0034014 k( 218) = ( 0.5096062 0.5096062 0.1370376), wk = 0.0034014 k( 219) = ( 0.5105668 0.5105668 0.1507413), wk = 0.0034014 k( 220) = ( 0.5115274 0.5115274 0.1644451), wk = 0.0034014 k( 221) = ( 0.5124881 0.5124881 0.1781489), wk = 0.0034014 k( 222) = ( 0.5134487 0.5134487 0.1918526), wk = 0.0034014 k( 223) = ( 0.5144093 0.5144093 0.2055564), wk = 0.0034014 k( 224) = ( 0.5153699 0.5153699 0.2192601), wk = 0.0034014 k( 225) = ( 0.5163306 0.5163306 0.2329639), wk = 0.0034014 k( 226) = ( 0.5172912 0.5172912 0.2466677), wk = 0.0034014 k( 227) = ( 0.5182518 0.5182518 0.2603714), wk = 0.0034014 k( 228) = ( 0.5192124 0.5192124 0.2740752), wk = 0.0034014 k( 229) = ( 0.5201730 0.5201730 0.2877789), wk = 0.0034014 k( 230) = ( 0.5211337 0.5211337 0.3014827), wk = 0.0034014 k( 231) = ( 0.5220943 0.5220943 0.3151865), wk = 0.0034014 k( 232) = ( 0.5230549 0.5230549 0.3288902), wk = 0.0034014 k( 233) = ( 0.5240155 0.5240155 0.3425940), wk = 0.0034014 k( 234) = ( 0.5249761 0.5249761 0.3562977), wk = 0.0034014 k( 235) = ( 0.5259367 0.5259367 0.3700015), wk = 0.0034014 k( 236) = ( 0.5268974 0.5268974 0.3837052), wk = 0.0034014 k( 237) = ( 0.5278580 0.5278580 0.3974090), wk = 0.0034014 k( 238) = ( 0.5288186 0.5288186 0.4111128), wk = 0.0034014 k( 239) = ( 0.5297792 0.5297792 0.4248165), wk = 0.0034014 k( 240) = ( 0.5307399 0.5307399 0.4385203), wk = 0.0034014 k( 241) = ( 0.5307399 0.5307399 0.4385203), wk = 0.0034014 k( 242) = ( 0.5256165 0.5256165 0.4487669), wk = 0.0034014 k( 243) = ( 0.5204932 0.5204932 0.4590135), wk = 0.0034014 k( 244) = ( 0.5153699 0.5153699 0.4692601), wk = 0.0034014 k( 245) = ( 0.5102466 0.5102466 0.4795068), wk = 0.0034014 k( 246) = ( 0.5051233 0.5051233 0.4897534), wk = 0.0034014 k( 247) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 k( 248) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034014 k( 249) = ( 0.5013365 0.0102013 0.0102013), wk = 0.0034014 k( 250) = ( 0.5026730 0.0204026 0.0204026), wk = 0.0034014 k( 251) = ( 0.5040096 0.0306039 0.0306039), wk = 0.0034014 k( 252) = ( 0.5053461 0.0408052 0.0408052), wk = 0.0034014 k( 253) = ( 0.5066826 0.0510065 0.0510065), wk = 0.0034014 k( 254) = ( 0.5080191 0.0612078 0.0612078), wk = 0.0034014 k( 255) = ( 0.5093556 0.0714092 0.0714091), wk = 0.0034014 k( 256) = ( 0.5106921 0.0816105 0.0816105), wk = 0.0034014 k( 257) = ( 0.5120286 0.0918118 0.0918118), wk = 0.0034014 k( 258) = ( 0.5133652 0.1020131 0.1020131), wk = 0.0034014 k( 259) = ( 0.5147017 0.1122144 0.1122144), wk = 0.0034014 k( 260) = ( 0.5160382 0.1224157 0.1224157), wk = 0.0034014 k( 261) = ( 0.5173747 0.1326170 0.1326170), wk = 0.0034014 k( 262) = ( 0.5187112 0.1428183 0.1428183), wk = 0.0034014 k( 263) = ( 0.5200477 0.1530196 0.1530196), wk = 0.0034014 k( 264) = ( 0.5213842 0.1632209 0.1632209), wk = 0.0034014 k( 265) = ( 0.5227208 0.1734222 0.1734222), wk = 0.0034014 k( 266) = ( 0.5240573 0.1836235 0.1836235), wk = 0.0034014 k( 267) = ( 0.5253938 0.1938248 0.1938248), wk = 0.0034014 k( 268) = ( 0.5267303 0.2040261 0.2040261), wk = 0.0034014 k( 269) = ( 0.5280668 0.2142275 0.2142275), wk = 0.0034014 k( 270) = ( 0.5294033 0.2244288 0.2244288), wk = 0.0034014 k( 271) = ( 0.5307399 0.2346301 0.2346301), wk = 0.0034014 k( 272) = ( 0.5320764 0.2448314 0.2448314), wk = 0.0034014 k( 273) = ( 0.5334129 0.2550327 0.2550327), wk = 0.0034014 k( 274) = ( 0.5347494 0.2652340 0.2652340), wk = 0.0034014 k( 275) = ( 0.5360859 0.2754353 0.2754353), wk = 0.0034014 k( 276) = ( 0.5374224 0.2856366 0.2856366), wk = 0.0034014 k( 277) = ( 0.5387589 0.2958379 0.2958379), wk = 0.0034014 k( 278) = ( 0.5400955 0.3060392 0.3060392), wk = 0.0034014 k( 279) = ( 0.5414320 0.3162405 0.3162405), wk = 0.0034014 k( 280) = ( 0.5427685 0.3264418 0.3264418), wk = 0.0034014 k( 281) = ( 0.5441050 0.3366432 0.3366431), wk = 0.0034014 k( 282) = ( 0.5454415 0.3468445 0.3468445), wk = 0.0034014 k( 283) = ( 0.5467780 0.3570458 0.3570458), wk = 0.0034014 k( 284) = ( 0.5481146 0.3672471 0.3672471), wk = 0.0034014 k( 285) = ( 0.5494511 0.3774484 0.3774484), wk = 0.0034014 k( 286) = ( 0.5507876 0.3876497 0.3876497), wk = 0.0034014 k( 287) = ( 0.5521241 0.3978510 0.3978510), wk = 0.0034014 k( 288) = ( 0.5534606 0.4080523 0.4080523), wk = 0.0034014 k( 289) = ( 0.5547971 0.4182536 0.4182536), wk = 0.0034014 k( 290) = ( 0.5561337 0.4284549 0.4284549), wk = 0.0034014 k( 291) = ( 0.5574702 0.4386562 0.4386562), wk = 0.0034014 k( 292) = ( 0.5588067 0.4488575 0.4488575), wk = 0.0034014 k( 293) = ( 0.5601432 0.4590588 0.4590588), wk = 0.0034014 k( 294) = ( 0.5614797 0.4692601 0.4692601), wk = 0.0034014 Dense grid: 56477 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 27455 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 170, 42) NL pseudopotentials 0.12 Mb ( 85, 90) Each V/rho on FFT grid 0.04 Mb ( 2304) Each G-vector array 0.01 Mb ( 1179) G-vector shells 0.01 Mb ( 1009) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.44 Mb ( 170, 168) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 0.12 Mb ( 90, 2, 42) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./KBrO3.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 42.0 secs Computing kpt #: 2 total cpu time spent up to now is 43.2 secs Computing kpt #: 3 total cpu time spent up to now is 44.2 secs Computing kpt #: 4 total cpu time spent up to now is 45.4 secs Computing kpt #: 5 total cpu time spent up to now is 46.5 secs Computing kpt #: 6 total cpu time spent up to now is 47.6 secs Computing kpt #: 7 total cpu time spent up to now is 48.7 secs Computing kpt #: 8 total cpu time spent up to now is 49.7 secs Computing kpt #: 9 total cpu time spent up to now is 50.8 secs Computing kpt #: 10 total cpu time spent up to now is 51.9 secs Computing kpt #: 11 total cpu time spent up to now is 53.0 secs Computing kpt #: 12 total cpu time spent up to now is 54.1 secs Computing kpt #: 13 total cpu time spent up to now is 55.2 secs Computing kpt #: 14 total cpu time spent up to now is 56.3 secs Computing kpt #: 15 total cpu time spent up to now is 57.4 secs Computing kpt #: 16 total cpu time spent up to now is 58.5 secs Computing kpt #: 17 total cpu time spent up to now is 59.5 secs Computing kpt #: 18 total cpu time spent up to now is 60.6 secs Computing kpt #: 19 total cpu time spent up to now is 61.6 secs Computing kpt #: 20 total cpu time spent up to now is 62.6 secs Computing kpt #: 21 total cpu time spent up to now is 63.7 secs Computing kpt #: 22 total cpu time spent up to now is 64.9 secs Computing kpt #: 23 total cpu time spent up to now is 66.0 secs Computing kpt #: 24 total cpu time spent up to now is 67.1 secs Computing kpt #: 25 total cpu time spent up to now is 68.2 secs Computing kpt #: 26 total cpu time spent up to now is 69.3 secs Computing kpt #: 27 total cpu time spent up to now is 70.4 secs Computing kpt #: 28 total cpu time spent up to now is 71.6 secs Computing kpt #: 29 total cpu time spent up to now is 72.6 secs Computing kpt #: 30 total cpu time spent up to now is 73.7 secs Computing kpt #: 31 total cpu time spent up to now is 74.8 secs Computing kpt #: 32 total cpu time spent up to now is 76.0 secs Computing kpt #: 33 total cpu time spent up to now is 77.1 secs Computing kpt #: 34 total cpu time spent up to now is 78.1 secs Computing kpt #: 35 total cpu time spent up to now is 79.1 secs Computing kpt #: 36 total cpu time spent up to now is 80.2 secs Computing kpt #: 37 total cpu time spent up to now is 81.3 secs Computing kpt #: 38 total cpu time spent up to now is 82.4 secs Computing kpt #: 39 total cpu time spent up to now is 83.5 secs Computing kpt #: 40 total cpu time spent up to now is 84.6 secs Computing kpt #: 41 total cpu time spent up to now is 85.7 secs Computing kpt #: 42 total cpu time spent up to now is 86.9 secs Computing kpt #: 43 total cpu time spent up to now is 88.1 secs Computing kpt #: 44 total cpu time spent up to now is 89.3 secs Computing kpt #: 45 total cpu time spent up to now is 90.4 secs Computing kpt #: 46 total cpu time spent up to now is 91.5 secs Computing kpt #: 47 total cpu time spent up to now is 92.6 secs Computing kpt #: 48 total cpu time spent up to now is 93.8 secs Computing kpt #: 49 total cpu time spent up to now is 95.1 secs Computing kpt #: 50 total cpu time spent up to now is 96.3 secs Computing kpt #: 51 total cpu time spent up to now is 97.4 secs Computing kpt #: 52 total cpu time spent up to now is 98.6 secs Computing kpt #: 53 total cpu time spent up to now is 99.8 secs Computing kpt #: 54 total cpu time spent up to now is 101.0 secs Computing kpt #: 55 total cpu time spent up to now is 102.2 secs Computing kpt #: 56 total cpu time spent up to now is 103.3 secs Computing kpt #: 57 total cpu time spent up to now is 104.5 secs Computing kpt #: 58 total cpu time spent up to now is 105.7 secs Computing kpt #: 59 total cpu time spent up to now is 107.0 secs Computing kpt #: 60 total cpu time spent up to now is 108.2 secs Computing kpt #: 61 total cpu time spent up to now is 109.5 secs Computing kpt #: 62 total cpu time spent up to now is 110.7 secs Computing kpt #: 63 total cpu time spent up to now is 112.0 secs Computing kpt #: 64 total cpu time spent up to now is 113.3 secs Computing kpt #: 65 total cpu time spent up to now is 114.6 secs Computing kpt #: 66 total cpu time spent up to now is 115.9 secs Computing kpt #: 67 total cpu time spent up to now is 117.2 secs Computing kpt #: 68 total cpu time spent up to now is 118.5 secs Computing kpt #: 69 total cpu time spent up to now is 119.8 secs Computing kpt #: 70 total cpu time spent up to now is 121.1 secs Computing kpt #: 71 total cpu time spent up to now is 122.4 secs Computing kpt #: 72 total cpu time spent up to now is 123.6 secs Computing kpt #: 73 total cpu time spent up to now is 125.0 secs Computing kpt #: 74 total cpu time spent up to now is 126.3 secs Computing kpt #: 75 total cpu time spent up to now is 127.6 secs Computing kpt #: 76 total cpu time spent up to now is 128.9 secs Computing kpt #: 77 total cpu time spent up to now is 130.3 secs Computing kpt #: 78 total cpu time spent up to now is 131.6 secs Computing kpt #: 79 total cpu time spent up to now is 132.9 secs Computing kpt #: 80 total cpu time spent up to now is 134.3 secs Computing kpt #: 81 total cpu time spent up to now is 135.7 secs Computing kpt #: 82 total cpu time spent up to now is 137.1 secs Computing kpt #: 83 total cpu time spent up to now is 138.5 secs Computing kpt #: 84 total cpu time spent up to now is 139.7 secs Computing kpt #: 85 total cpu time spent up to now is 141.1 secs Computing kpt #: 86 total cpu time spent up to now is 142.4 secs Computing kpt #: 87 total cpu time spent up to now is 143.7 secs Computing kpt #: 88 total cpu time spent up to now is 145.0 secs Computing kpt #: 89 total cpu time spent up to now is 146.2 secs Computing kpt #: 90 total cpu time spent up to now is 147.5 secs Computing kpt #: 91 total cpu time spent up to now is 148.7 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 151.1 secs Computing kpt #: 94 total cpu time spent up to now is 152.3 secs Computing kpt #: 95 total cpu time spent up to now is 153.6 secs Computing kpt #: 96 total cpu time spent up to now is 154.9 secs Computing kpt #: 97 total cpu time spent up to now is 156.1 secs Computing kpt #: 98 total cpu time spent up to now is 157.3 secs Computing kpt #: 99 total cpu time spent up to now is 158.7 secs Computing kpt #: 100 total cpu time spent up to now is 160.0 secs Computing kpt #: 101 total cpu time spent up to now is 161.3 secs Computing kpt #: 102 total cpu time spent up to now is 162.7 secs Computing kpt #: 103 total cpu time spent up to now is 164.0 secs Computing kpt #: 104 total cpu time spent up to now is 165.3 secs Computing kpt #: 105 total cpu time spent up to now is 166.7 secs Computing kpt #: 106 total cpu time spent up to now is 168.0 secs Computing kpt #: 107 total cpu time spent up to now is 169.3 secs Computing kpt #: 108 total cpu time spent up to now is 170.5 secs Computing kpt #: 109 total cpu time spent up to now is 171.7 secs Computing kpt #: 110 total cpu time spent up to now is 173.0 secs Computing kpt #: 111 total cpu time spent up to now is 174.2 secs Computing kpt #: 112 total cpu time spent up to now is 175.5 secs Computing kpt #: 113 total cpu time spent up to now is 176.7 secs Computing kpt #: 114 total cpu time spent up to now is 177.8 secs Computing kpt #: 115 total cpu time spent up to now is 179.0 secs Computing kpt #: 116 total cpu time spent up to now is 180.1 secs Computing kpt #: 117 total cpu time spent up to now is 181.2 secs Computing kpt #: 118 total cpu time spent up to now is 182.3 secs Computing kpt #: 119 total cpu time spent up to now is 183.5 secs Computing kpt #: 120 total cpu time spent up to now is 184.6 secs Computing kpt #: 121 total cpu time spent up to now is 186.1 secs Computing kpt #: 122 total cpu time spent up to now is 187.6 secs Computing kpt #: 123 total cpu time spent up to now is 188.8 secs Computing kpt #: 124 total cpu time spent up to now is 189.9 secs Computing kpt #: 125 total cpu time spent up to now is 191.0 secs Computing kpt #: 126 total cpu time spent up to now is 192.0 secs Computing kpt #: 127 total cpu time spent up to now is 193.1 secs Computing kpt #: 128 total cpu time spent up to now is 194.1 secs Computing kpt #: 129 total cpu time spent up to now is 195.2 secs Computing kpt #: 130 total cpu time spent up to now is 196.2 secs Computing kpt #: 131 total cpu time spent up to now is 197.3 secs Computing kpt #: 132 total cpu time spent up to now is 198.3 secs Computing kpt #: 133 total cpu time spent up to now is 199.2 secs Computing kpt #: 134 total cpu time spent up to now is 200.2 secs Computing kpt #: 135 total cpu time spent up to now is 201.1 secs Computing kpt #: 136 total cpu time spent up to now is 202.1 secs Computing kpt #: 137 total cpu time spent up to now is 203.2 secs Computing kpt #: 138 total cpu time spent up to now is 204.3 secs Computing kpt #: 139 total cpu time spent up to now is 205.2 secs Computing kpt #: 140 total cpu time spent up to now is 206.3 secs Computing kpt #: 141 total cpu time spent up to now is 207.3 secs Computing kpt #: 142 total cpu time spent up to now is 208.3 secs Computing kpt #: 143 total cpu time spent up to now is 209.3 secs Computing kpt #: 144 total cpu time spent up to now is 210.3 secs Computing kpt #: 145 total cpu time spent up to now is 211.4 secs Computing kpt #: 146 total cpu time spent up to now is 212.4 secs Computing kpt #: 147 total cpu time spent up to now is 213.5 secs Computing kpt #: 148 total cpu time spent up to now is 214.5 secs Computing kpt #: 149 total cpu time spent up to now is 215.6 secs Computing kpt #: 150 total cpu time spent up to now is 216.6 secs Computing kpt #: 151 total cpu time spent up to now is 217.6 secs Computing kpt #: 152 total cpu time spent up to now is 218.7 secs Computing kpt #: 153 total cpu time spent up to now is 219.8 secs Computing kpt #: 154 total cpu time spent up to now is 220.9 secs Computing kpt #: 155 total cpu time spent up to now is 221.9 secs Computing kpt #: 156 total cpu time spent up to now is 223.0 secs Computing kpt #: 157 total cpu time spent up to now is 224.1 secs Computing kpt #: 158 total cpu time spent up to now is 225.2 secs Computing kpt #: 159 total cpu time spent up to now is 226.4 secs Computing kpt #: 160 total cpu time spent up to now is 227.5 secs Computing kpt #: 161 total cpu time spent up to now is 228.6 secs Computing kpt #: 162 total cpu time spent up to now is 229.7 secs Computing kpt #: 163 total cpu time spent up to now is 230.8 secs Computing kpt #: 164 total cpu time spent up to now is 231.9 secs Computing kpt #: 165 total cpu time spent up to now is 233.0 secs Computing kpt #: 166 total cpu time spent up to now is 234.0 secs Computing kpt #: 167 total cpu time spent up to now is 235.1 secs Computing kpt #: 168 total cpu time spent up to now is 236.2 secs Computing kpt #: 169 total cpu time spent up to now is 237.3 secs Computing kpt #: 170 total cpu time spent up to now is 238.5 secs Computing kpt #: 171 total cpu time spent up to now is 239.5 secs Computing kpt #: 172 total cpu time spent up to now is 240.6 secs Computing kpt #: 173 total cpu time spent up to now is 241.7 secs Computing kpt #: 174 total cpu time spent up to now is 242.8 secs Computing kpt #: 175 total cpu time spent up to now is 243.9 secs Computing kpt #: 176 total cpu time spent up to now is 245.1 secs Computing kpt #: 177 total cpu time spent up to now is 246.2 secs Computing kpt #: 178 total cpu time spent up to now is 247.3 secs Computing kpt #: 179 total cpu time spent up to now is 248.4 secs Computing kpt #: 180 total cpu time spent up to now is 249.5 secs Computing kpt #: 181 total cpu time spent up to now is 250.7 secs Computing kpt #: 182 total cpu time spent up to now is 251.9 secs Computing kpt #: 183 total cpu time spent up to now is 253.1 secs Computing kpt #: 184 total cpu time spent up to now is 254.2 secs Computing kpt #: 185 total cpu time spent up to now is 255.3 secs Computing kpt #: 186 total cpu time spent up to now is 256.5 secs Computing kpt #: 187 total cpu time spent up to now is 257.7 secs Computing kpt #: 188 total cpu time spent up to now is 258.9 secs Computing kpt #: 189 total cpu time spent up to now is 260.1 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 262.5 secs Computing kpt #: 192 total cpu time spent up to now is 263.7 secs Computing kpt #: 193 total cpu time spent up to now is 264.9 secs Computing kpt #: 194 total cpu time spent up to now is 266.1 secs Computing kpt #: 195 total cpu time spent up to now is 267.3 secs Computing kpt #: 196 total cpu time spent up to now is 268.7 secs Computing kpt #: 197 total cpu time spent up to now is 270.0 secs Computing kpt #: 198 total cpu time spent up to now is 271.4 secs Computing kpt #: 199 total cpu time spent up to now is 272.7 secs Computing kpt #: 200 total cpu time spent up to now is 274.0 secs Computing kpt #: 201 total cpu time spent up to now is 275.4 secs Computing kpt #: 202 total cpu time spent up to now is 276.8 secs Computing kpt #: 203 total cpu time spent up to now is 278.2 secs Computing kpt #: 204 total cpu time spent up to now is 279.6 secs Computing kpt #: 205 total cpu time spent up to now is 281.0 secs Computing kpt #: 206 total cpu time spent up to now is 282.4 secs Computing kpt #: 207 total cpu time spent up to now is 283.8 secs Computing kpt #: 208 total cpu time spent up to now is 285.1 secs Computing kpt #: 209 total cpu time spent up to now is 286.6 secs Computing kpt #: 210 total cpu time spent up to now is 288.0 secs Computing kpt #: 211 total cpu time spent up to now is 289.4 secs Computing kpt #: 212 total cpu time spent up to now is 290.7 secs Computing kpt #: 213 total cpu time spent up to now is 292.1 secs Computing kpt #: 214 total cpu time spent up to now is 293.6 secs Computing kpt #: 215 total cpu time spent up to now is 294.9 secs Computing kpt #: 216 total cpu time spent up to now is 296.3 secs Computing kpt #: 217 total cpu time spent up to now is 297.7 secs Computing kpt #: 218 total cpu time spent up to now is 299.2 secs Computing kpt #: 219 total cpu time spent up to now is 300.6 secs Computing kpt #: 220 total cpu time spent up to now is 302.0 secs Computing kpt #: 221 total cpu time spent up to now is 303.5 secs Computing kpt #: 222 total cpu time spent up to now is 304.9 secs Computing kpt #: 223 total cpu time spent up to now is 306.3 secs Computing kpt #: 224 total cpu time spent up to now is 307.6 secs Computing kpt #: 225 total cpu time spent up to now is 309.1 secs Computing kpt #: 226 total cpu time spent up to now is 310.5 secs Computing kpt #: 227 total cpu time spent up to now is 311.9 secs Computing kpt #: 228 total cpu time spent up to now is 313.3 secs Computing kpt #: 229 total cpu time spent up to now is 314.6 secs Computing kpt #: 230 total cpu time spent up to now is 316.1 secs Computing kpt #: 231 total cpu time spent up to now is 317.6 secs Computing kpt #: 232 total cpu time spent up to now is 319.0 secs Computing kpt #: 233 total cpu time spent up to now is 320.3 secs Computing kpt #: 234 total cpu time spent up to now is 321.7 secs Computing kpt #: 235 total cpu time spent up to now is 323.1 secs Computing kpt #: 236 total cpu time spent up to now is 324.5 secs Computing kpt #: 237 total cpu time spent up to now is 325.8 secs Computing kpt #: 238 total cpu time spent up to now is 327.1 secs Computing kpt #: 239 total cpu time spent up to now is 328.4 secs Computing kpt #: 240 total cpu time spent up to now is 329.7 secs Computing kpt #: 241 total cpu time spent up to now is 331.0 secs Computing kpt #: 242 total cpu time spent up to now is 332.2 secs Computing kpt #: 243 total cpu time spent up to now is 333.5 secs Computing kpt #: 244 total cpu time spent up to now is 334.8 secs Computing kpt #: 245 total cpu time spent up to now is 336.0 secs Computing kpt #: 246 total cpu time spent up to now is 337.2 secs Computing kpt #: 247 total cpu time spent up to now is 338.5 secs Computing kpt #: 248 total cpu time spent up to now is 339.6 secs Computing kpt #: 249 total cpu time spent up to now is 340.6 secs Computing kpt #: 250 total cpu time spent up to now is 341.8 secs Computing kpt #: 251 total cpu time spent up to now is 342.9 secs Computing kpt #: 252 total cpu time spent up to now is 343.9 secs Computing kpt #: 253 total cpu time spent up to now is 345.1 secs Computing kpt #: 254 total cpu time spent up to now is 346.3 secs Computing kpt #: 255 total cpu time spent up to now is 347.4 secs Computing kpt #: 256 total cpu time spent up to now is 348.5 secs Computing kpt #: 257 total cpu time spent up to now is 349.7 secs Computing kpt #: 258 total cpu time spent up to now is 350.9 secs Computing kpt #: 259 total cpu time spent up to now is 352.0 secs Computing kpt #: 260 total cpu time spent up to now is 353.2 secs Computing kpt #: 261 total cpu time spent up to now is 354.3 secs Computing kpt #: 262 total cpu time spent up to now is 355.5 secs Computing kpt #: 263 total cpu time spent up to now is 356.6 secs Computing kpt #: 264 total cpu time spent up to now is 357.8 secs Computing kpt #: 265 total cpu time spent up to now is 359.0 secs Computing kpt #: 266 total cpu time spent up to now is 360.2 secs Computing kpt #: 267 total cpu time spent up to now is 361.4 secs Computing kpt #: 268 total cpu time spent up to now is 362.6 secs Computing kpt #: 269 total cpu time spent up to now is 363.9 secs Computing kpt #: 270 total cpu time spent up to now is 365.1 secs Computing kpt #: 271 total cpu time spent up to now is 366.4 secs Computing kpt #: 272 total cpu time spent up to now is 367.6 secs Computing kpt #: 273 total cpu time spent up to now is 368.8 secs Computing kpt #: 274 total cpu time spent up to now is 370.1 secs Computing kpt #: 275 total cpu time spent up to now is 371.4 secs Computing kpt #: 276 total cpu time spent up to now is 372.8 secs Computing kpt #: 277 total cpu time spent up to now is 374.1 secs Computing kpt #: 278 total cpu time spent up to now is 375.5 secs Computing kpt #: 279 total cpu time spent up to now is 376.8 secs Computing kpt #: 280 total cpu time spent up to now is 378.1 secs Computing kpt #: 281 total cpu time spent up to now is 379.4 secs Computing kpt #: 282 total cpu time spent up to now is 380.6 secs Computing kpt #: 283 total cpu time spent up to now is 382.0 secs Computing kpt #: 284 total cpu time spent up to now is 383.3 secs Computing kpt #: 285 total cpu time spent up to now is 384.6 secs Computing kpt #: 286 total cpu time spent up to now is 386.0 secs Computing kpt #: 287 total cpu time spent up to now is 387.2 secs Computing kpt #: 288 total cpu time spent up to now is 388.6 secs Computing kpt #: 289 total cpu time spent up to now is 389.9 secs Computing kpt #: 290 total cpu time spent up to now is 391.2 secs Computing kpt #: 291 total cpu time spent up to now is 392.5 secs Computing kpt #: 292 total cpu time spent up to now is 393.9 secs Computing kpt #: 293 total cpu time spent up to now is 395.2 secs Computing kpt #: 294 total cpu time spent up to now is 396.5 secs ethr = 2.94E-11, avg # of iterations = 38.6 total cpu time spent up to now is 396.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3437 PWs) bands (ev): -24.3296 -24.3296 -19.1983 -19.1983 -14.6346 -14.6346 -14.5833 -14.5833 -7.9948 -7.9948 -7.7604 -7.7604 -7.7130 -7.7130 -7.4842 -7.4842 -3.2741 -3.2741 -3.0492 -3.0492 -2.9789 -2.9789 1.5486 1.5486 1.5509 1.5509 2.0942 2.0942 2.1109 2.1109 2.3914 2.3914 2.6700 2.6700 8.8990 8.8990 10.0345 10.0345 10.2867 10.2867 10.3215 10.3215 k = 0.0139-0.0010-0.0009 ( 3442 PWs) bands (ev): -24.3295 -24.3295 -19.1982 -19.1982 -14.6348 -14.6346 -14.5835 -14.5835 -7.9974 -7.9924 -7.7650 -7.7564 -7.7130 -7.7130 -7.4865 -7.4827 -3.2903 -3.2577 -3.0529 -3.0512 -2.9898 -2.9576 1.5480 1.5482 1.5504 1.5505 2.0916 2.0945 2.1098 2.1099 2.3913 2.3949 2.6696 2.6699 8.8992 8.9022 10.0308 10.0360 10.2849 10.2849 10.3197 10.3242 k = 0.0278-0.0020-0.0018 ( 3442 PWs) bands (ev): -24.3295 -24.3295 -19.1979 -19.1978 -14.6354 -14.6349 -14.5839 -14.5839 -8.0002 -7.9901 -7.7704 -7.7532 -7.7130 -7.7130 -7.4895 -7.4819 -3.3058 -3.2418 -3.0647 -3.0549 -2.9873 -2.9304 1.5465 1.5468 1.5491 1.5492 2.0862 2.0924 2.1069 2.1078 2.3946 2.4015 2.6689 2.6693 8.9028 8.9088 10.0247 10.0353 10.2790 10.2800 10.3193 10.3274 k = 0.0417-0.0029-0.0027 ( 3439 PWs) bands (ev): -24.3295 -24.3295 -19.1973 -19.1971 -14.6363 -14.6355 -14.5846 -14.5845 -8.0032 -7.9881 -7.7764 -7.7507 -7.7130 -7.7130 -7.4932 -7.4818 -3.3204 -3.2269 -3.0805 -3.0584 -2.9749 -2.8995 1.5440 1.5445 1.5470 1.5472 2.0774 2.0865 2.1038 2.1057 2.4009 2.4107 2.6677 2.6683 8.9095 8.9188 10.0158 10.0322 10.2693 10.2726 10.3205 10.3310 k = 0.0556-0.0039-0.0037 ( 3436 PWs) bands (ev): -24.3294 -24.3294 -19.1964 -19.1962 -14.6375 -14.6364 -14.5855 -14.5854 -8.0064 -7.9863 -7.7831 -7.7490 -7.7129 -7.7129 -7.4974 -7.4824 -3.3338 -3.2138 -3.0964 -3.0614 -2.9560 -2.8657 1.5405 1.5411 1.5439 1.5442 2.0657 2.0767 2.1017 2.1039 2.4097 2.4218 2.6660 2.6669 8.9194 8.9321 10.0039 10.0264 10.2564 10.2629 10.3230 10.3353 k = 0.0694-0.0049-0.0046 ( 3436 PWs) bands (ev): -24.3293 -24.3293 -19.1953 -19.1951 -14.6391 -14.6377 -14.5866 -14.5865 -8.0098 -7.9847 -7.7903 -7.7481 -7.7129 -7.7129 -7.5021 -7.4836 -3.3458 -3.2033 -3.1104 -3.0636 -2.9317 -2.8295 1.5361 1.5368 1.5399 1.5403 2.0519 2.0640 2.1000 2.1022 2.4202 2.4342 2.6640 2.6650 8.9321 8.9486 9.9881 10.0174 10.2415 10.2516 10.3268 10.3405 k = 0.0833-0.0059-0.0055 ( 3436 PWs) bands (ev): -24.3292 -24.3292 -19.1940 -19.1937 -14.6411 -14.6394 -14.5878 -14.5877 -8.0134 -7.9834 -7.7982 -7.7480 -7.7130 -7.7129 -7.5071 -7.4854 -3.3563 -3.1965 -3.1210 -3.0651 -2.9028 -2.7911 1.5306 1.5315 1.5349 1.5355 2.0369 2.0495 2.0985 2.1006 2.4318 2.4474 2.6615 2.6628 8.9474 8.9682 9.9681 10.0046 10.2254 10.2393 10.3317 10.3467 k = 0.0972-0.0068-0.0064 ( 3436 PWs) bands (ev): -24.3290 -24.3290 -19.1924 -19.1922 -14.6435 -14.6415 -14.5891 -14.5889 -8.0172 -7.9825 -7.8065 -7.7488 -7.7130 -7.7129 -7.5122 -7.4876 -3.3654 -3.1944 -3.1270 -3.0660 -2.8696 -2.7506 1.5242 1.5254 1.5291 1.5297 2.0213 2.0342 2.0969 2.0989 2.4442 2.4610 2.6586 2.6601 8.9649 8.9907 9.9433 9.9874 10.2094 10.2267 10.3379 10.3542 k = 0.1111-0.0078-0.0073 ( 3430 PWs) bands (ev): -24.3289 -24.3289 -19.1906 -19.1904 -14.6463 -14.6441 -14.5905 -14.5902 -8.0213 -7.9819 -7.8153 -7.7504 -7.7132 -7.7129 -7.5174 -7.4901 -3.3730 -3.1968 -3.1284 -3.0663 -2.8325 -2.7083 1.5168 1.5185 1.5223 1.5228 2.0057 2.0186 2.0952 2.0971 2.4568 2.4746 2.6553 2.6570 8.9843 9.0159 9.9134 9.9655 10.1943 10.2144 10.3454 10.3630 k = 0.1250-0.0088-0.0082 ( 3432 PWs) bands (ev): -24.3287 -24.3287 -19.1887 -19.1884 -14.6497 -14.6472 -14.5917 -14.5914 -8.0256 -7.9818 -7.8245 -7.7529 -7.7134 -7.7129 -7.5224 -7.4929 -3.3792 -3.2025 -3.1262 -3.0661 -2.7922 -2.6643 1.5083 1.5107 1.5147 1.5148 1.9905 2.0032 2.0934 2.0952 2.4694 2.4879 2.6517 2.6535 9.0050 9.0433 9.8783 9.9388 10.1808 10.2030 10.3543 10.3731 k = 0.1389-0.0098-0.0091 ( 3440 PWs) bands (ev): -24.3285 -24.3285 -19.1865 -19.1862 -14.6535 -14.6508 -14.5929 -14.5925 -8.0302 -7.9822 -7.8338 -7.7563 -7.7136 -7.7130 -7.5272 -7.4959 -3.3840 -3.2096 -3.1222 -3.0654 -2.7489 -2.6189 1.4986 1.5020 1.5060 1.5063 1.9761 1.9885 2.0914 2.0931 2.4818 2.5009 2.6476 2.6496 9.0260 9.0726 9.8384 9.9080 10.1690 10.1924 10.3646 10.3848 k = 0.1528-0.0107-0.0101 ( 3438 PWs) bands (ev): -24.3283 -24.3283 -19.1842 -19.1838 -14.6578 -14.6549 -14.5940 -14.5935 -8.0351 -7.9833 -7.8432 -7.7606 -7.7139 -7.7130 -7.5316 -7.4990 -3.3875 -3.2170 -3.1173 -3.0644 -2.7031 -2.5722 1.4878 1.4920 1.4966 1.4974 1.9629 1.9749 2.0893 2.0910 2.4938 2.5134 2.6433 2.6454 9.0466 9.1031 9.7943 9.8743 10.1590 10.1830 10.3765 10.3981 k = 0.1667-0.0117-0.0110 ( 3440 PWs) bands (ev): -24.3281 -24.3281 -19.1817 -19.1813 -14.6625 -14.6594 -14.5950 -14.5944 -8.0403 -7.9852 -7.8525 -7.7657 -7.7142 -7.7131 -7.5355 -7.5021 -3.3899 -3.2242 -3.1121 -3.0630 -2.6552 -2.5244 1.4757 1.4807 1.4868 1.4880 1.9509 1.9624 2.0870 2.0887 2.5054 2.5253 2.6386 2.6408 9.0654 9.1339 9.7472 9.8393 10.1504 10.1745 10.3901 10.4130 k = 0.1806-0.0127-0.0119 ( 3436 PWs) bands (ev): -24.3279 -24.3279 -19.1791 -19.1787 -14.6677 -14.6644 -14.5958 -14.5952 -8.0458 -7.9881 -7.8613 -7.7715 -7.7145 -7.7132 -7.5389 -7.5051 -3.3911 -3.2309 -3.1067 -3.0613 -2.6056 -2.4758 1.4624 1.4680 1.4769 1.4783 1.9404 1.9514 2.0847 2.0863 2.5164 2.5365 2.6337 2.6360 9.0809 9.1637 9.6985 9.8048 10.1430 10.1669 10.4054 10.4297 k = 0.1944-0.0137-0.0128 ( 3437 PWs) bands (ev): -24.3277 -24.3277 -19.1764 -19.1760 -14.6732 -14.6698 -14.5964 -14.5958 -8.0517 -7.9921 -7.8696 -7.7780 -7.7147 -7.7133 -7.5417 -7.5080 -3.3913 -3.2370 -3.1014 -3.0594 -2.5548 -2.4267 1.4481 1.4542 1.4668 1.4682 1.9315 1.9418 2.0822 2.0839 2.5269 2.5472 2.6285 2.6309 9.0909 9.1903 9.6506 9.7733 10.1366 10.1602 10.4226 10.4482 k = 0.2083-0.0146-0.0137 ( 3439 PWs) bands (ev): -24.3274 -24.3274 -19.1736 -19.1731 -14.6790 -14.6756 -14.5969 -14.5964 -8.0578 -7.9973 -7.8770 -7.7849 -7.7149 -7.7134 -7.5440 -7.5108 -3.3906 -3.2425 -3.0961 -3.0572 -2.5030 -2.3773 1.4329 1.4393 1.4564 1.4578 1.9241 1.9338 2.0797 2.0813 2.5368 2.5571 2.6231 2.6255 9.0936 9.2102 9.6072 9.7470 10.1310 10.1541 10.4418 10.4686 k = 0.2222-0.0156-0.0146 ( 3436 PWs) bands (ev): -24.3272 -24.3272 -19.1707 -19.1702 -14.6851 -14.6816 -14.5973 -14.5968 -8.0643 -8.0039 -7.8834 -7.7922 -7.7151 -7.7135 -7.5457 -7.5134 -3.3890 -3.2473 -3.0908 -3.0549 -2.4507 -2.3279 1.4169 1.4237 1.4460 1.4474 1.9182 1.9274 2.0772 2.0787 2.5461 2.5664 2.6175 2.6200 9.0868 9.2182 9.5738 9.7282 10.1260 10.1486 10.4630 10.4910 k = 0.2361-0.0166-0.0155 ( 3436 PWs) bands (ev): -24.3269 -24.3269 -19.1677 -19.1673 -14.6914 -14.6879 -14.5976 -14.5971 -8.0712 -8.0117 -7.8887 -7.7997 -7.7153 -7.7136 -7.5470 -7.5159 -3.3867 -3.2515 -3.0857 -3.0524 -2.3982 -2.2788 1.4005 1.4075 1.4355 1.4368 1.9138 1.9224 2.0746 2.0761 2.5549 2.5751 2.6118 2.6143 9.0694 9.2085 9.5562 9.7181 10.1217 10.1437 10.4865 10.5155 k = 0.2500-0.0176-0.0165 ( 3430 PWs) bands (ev): -24.3267 -24.3267 -19.1647 -19.1643 -14.6978 -14.6943 -14.5978 -14.5973 -8.0783 -8.0207 -7.8930 -7.8073 -7.7154 -7.7138 -7.5478 -7.5181 -3.3838 -3.2553 -3.0806 -3.0499 -2.3457 -2.2302 1.3837 1.3909 1.4249 1.4263 1.9109 1.9189 2.0720 2.0734 2.5632 2.5833 2.6060 2.6086 9.0413 9.1791 9.5565 9.7170 10.1178 10.1393 10.5123 10.5421 k = 0.2639-0.0185-0.0174 ( 3424 PWs) bands (ev): -24.3264 -24.3264 -19.1617 -19.1613 -14.7043 -14.7008 -14.5980 -14.5974 -8.0856 -8.0306 -7.8962 -7.8147 -7.7156 -7.7139 -7.5483 -7.5201 -3.3803 -3.2586 -3.0757 -3.0473 -2.2938 -2.1826 1.3668 1.3741 1.4145 1.4158 1.9092 1.9166 2.0694 2.0708 2.5710 2.5908 2.6002 2.6028 9.0036 9.1335 9.5714 9.7238 10.1145 10.1355 10.5407 10.5710 k = 0.2778-0.0195-0.0183 ( 3430 PWs) bands (ev): -24.3262 -24.3262 -19.1587 -19.1583 -14.7108 -14.7073 -14.5980 -14.5975 -8.0931 -8.0413 -7.8987 -7.8220 -7.7157 -7.7140 -7.5485 -7.5220 -3.3764 -3.2615 -3.0708 -3.0446 -2.2426 -2.1361 1.3499 1.3573 1.4042 1.4054 1.9086 1.9155 2.0668 2.0682 2.5783 2.5937 2.5971 2.5985 8.9582 9.0774 9.5954 9.7367 10.1117 10.1320 10.5715 10.6021 k = 0.2917-0.0205-0.0192 ( 3430 PWs) bands (ev): -24.3259 -24.3259 -19.1558 -19.1553 -14.7172 -14.7139 -14.5981 -14.5976 -8.1008 -8.0525 -7.9004 -7.8290 -7.7157 -7.7141 -7.5484 -7.5236 -3.3720 -3.2640 -3.0661 -3.0420 -2.1926 -2.0910 1.3334 1.3407 1.3941 1.3953 1.9090 1.9154 2.0643 2.0656 2.5842 2.5881 2.5924 2.6048 8.9072 9.0152 9.6242 9.7538 10.1095 10.1291 10.6049 10.6355 k = 0.3056-0.0215-0.0201 ( 3431 PWs) bands (ev): -24.3257 -24.3257 -19.1529 -19.1525 -14.7235 -14.7203 -14.5980 -14.5976 -8.1085 -8.0639 -7.9015 -7.8356 -7.7158 -7.7142 -7.5481 -7.5251 -3.3673 -3.2663 -3.0615 -3.0394 -2.1440 -2.0477 1.3173 1.3245 1.3843 1.3854 1.9103 1.9163 2.0618 2.0631 2.5824 2.5835 2.5941 2.6110 8.8525 8.9499 9.6549 9.7733 10.1077 10.1266 10.6409 10.6711 k = 0.3194-0.0224-0.0210 ( 3429 PWs) bands (ev): -24.3254 -24.3254 -19.1501 -19.1497 -14.7296 -14.7265 -14.5980 -14.5975 -8.1161 -8.0754 -7.9021 -7.8419 -7.7158 -7.7143 -7.5476 -7.5265 -3.3624 -3.2684 -3.0571 -3.0368 -2.0971 -2.0064 1.3019 1.3089 1.3749 1.3759 1.9123 1.9178 2.0595 2.0607 2.5768 2.5785 2.5999 2.6168 8.7959 8.8837 9.6859 9.7937 10.1066 10.1246 10.6792 10.7088 k = 0.3333-0.0234-0.0219 ( 3424 PWs) bands (ev): -24.3252 -24.3252 -19.1474 -19.1470 -14.7355 -14.7326 -14.5979 -14.5975 -8.1236 -8.0866 -7.9023 -7.8477 -7.7158 -7.7144 -7.5470 -7.5277 -3.3573 -3.2704 -3.0529 -3.0344 -2.0523 -1.9674 1.2871 1.2939 1.3659 1.3669 1.9149 1.9199 2.0572 2.0584 2.5714 2.5731 2.6060 2.6223 8.7388 8.8178 9.7160 9.8138 10.1060 10.1231 10.7196 10.7482 k = 0.3472-0.0244-0.0229 ( 3429 PWs) bands (ev): -24.3250 -24.3250 -19.1448 -19.1444 -14.7412 -14.7384 -14.5978 -14.5974 -8.1308 -8.0976 -7.9023 -7.8532 -7.7158 -7.7145 -7.5463 -7.5288 -3.3521 -3.2722 -3.0488 -3.0321 -2.0097 -1.9309 1.2733 1.2798 1.3574 1.3583 1.9179 1.9225 2.0551 2.0561 2.5662 2.5679 2.6118 2.6274 8.6825 8.7534 9.7444 9.8327 10.1059 10.1219 10.7617 10.7889 k = 0.3611-0.0254-0.0238 ( 3431 PWs) bands (ev): -24.3248 -24.3248 -19.1424 -19.1420 -14.7465 -14.7439 -14.5977 -14.5973 -8.1377 -8.1081 -7.9020 -7.8582 -7.7158 -7.7146 -7.5455 -7.5298 -3.3467 -3.2741 -3.0450 -3.0300 -1.9696 -1.8972 1.2604 1.2665 1.3494 1.3503 1.9212 1.9254 2.0531 2.0541 2.5613 2.5629 2.6175 2.6322 8.6280 8.6914 9.7708 9.8499 10.1064 10.1211 10.8050 10.8305 k = 0.3750-0.0264-0.0247 ( 3436 PWs) bands (ev): -24.3246 -24.3246 -19.1401 -19.1398 -14.7514 -14.7490 -14.5975 -14.5973 -8.1442 -8.1180 -7.9015 -7.8628 -7.7157 -7.7147 -7.5446 -7.5307 -3.3414 -3.2760 -3.0414 -3.0280 -1.9322 -1.8664 1.2486 1.2543 1.3420 1.3428 1.9247 1.9285 2.0512 2.0521 2.5567 2.5582 2.6229 2.6365 8.5763 8.6326 9.7948 9.8651 10.1074 10.1207 10.8487 10.8722 k = 0.3889-0.0273-0.0256 ( 3436 PWs) bands (ev): -24.3245 -24.3245 -19.1380 -19.1377 -14.7559 -14.7538 -14.5974 -14.5972 -8.1501 -8.1273 -7.9008 -7.8670 -7.7157 -7.7148 -7.5438 -7.5315 -3.3362 -3.2779 -3.0381 -3.0263 -1.8979 -1.8388 1.2379 1.2431 1.3353 1.3360 1.9282 1.9316 2.0495 2.0504 2.5525 2.5539 2.6281 2.6405 8.5282 8.5778 9.8164 9.8780 10.1088 10.1206 10.8919 10.9134 k = 0.4028-0.0283-0.0265 ( 3438 PWs) bands (ev): -24.3243 -24.3243 -19.1361 -19.1359 -14.7600 -14.7581 -14.5973 -14.5971 -8.1554 -8.1358 -7.8999 -7.8709 -7.7157 -7.7148 -7.5429 -7.5323 -3.3310 -3.2799 -3.0350 -3.0247 -1.8666 -1.8146 1.2284 1.2331 1.3293 1.3299 1.9317 1.9346 2.0480 2.0488 2.5487 2.5499 2.6329 2.6440 8.4843 8.5275 9.8354 9.8886 10.1105 10.1207 10.9339 10.9531 k = 0.4167-0.0293-0.0274 ( 3436 PWs) bands (ev): -24.3242 -24.3242 -19.1345 -19.1342 -14.7635 -14.7619 -14.5972 -14.5970 -8.1600 -8.1434 -7.8989 -7.8744 -7.7156 -7.7149 -7.5420 -7.5330 -3.3259 -3.2821 -3.0322 -3.0235 -1.8387 -1.7938 1.2202 1.2243 1.3240 1.3245 1.9349 1.9374 2.0467 2.0473 2.5453 2.5464 2.6373 2.6471 8.4455 8.4823 9.8520 9.8970 10.1125 10.1210 10.9736 10.9903 k = 0.4306-0.0303-0.0283 ( 3434 PWs) bands (ev): -24.3240 -24.3240 -19.1330 -19.1328 -14.7666 -14.7652 -14.5971 -14.5969 -8.1638 -8.1502 -7.8977 -7.8776 -7.7155 -7.7150 -7.5412 -7.5337 -3.3209 -3.2844 -3.0298 -3.0225 -1.8142 -1.7766 1.2133 1.2167 1.3194 1.3199 1.9379 1.9400 2.0456 2.0461 2.5424 2.5434 2.6414 2.6497 8.4121 8.4427 9.8662 9.9033 10.1144 10.1214 11.0099 11.0240 k = 0.4444-0.0312-0.0292 ( 3436 PWs) bands (ev): -24.3240 -24.3240 -19.1318 -19.1317 -14.7691 -14.7680 -14.5970 -14.5969 -8.1667 -8.1560 -7.8965 -7.8805 -7.7155 -7.7150 -7.5403 -7.5344 -3.3162 -3.2870 -3.0276 -3.0218 -1.7933 -1.7631 1.2076 1.2104 1.3157 1.3161 1.9405 1.9421 2.0447 2.0451 2.5400 2.5408 2.6449 2.6517 8.3847 8.4091 9.8783 9.9076 10.1163 10.1218 11.0417 11.0531 k = 0.4583-0.0322-0.0302 ( 3436 PWs) bands (ev): -24.3239 -24.3239 -19.1309 -19.1308 -14.7710 -14.7702 -14.5969 -14.5968 -8.1688 -8.1608 -7.8950 -7.8832 -7.7154 -7.7151 -7.5395 -7.5351 -3.3117 -3.2898 -3.0257 -3.0214 -1.7761 -1.7533 1.2032 1.2054 1.3128 1.3130 1.9426 1.9439 2.0439 2.0443 2.5382 2.5388 2.6480 2.6531 8.3636 8.3819 9.8882 9.9100 10.1181 10.1220 11.0681 11.0767 k = 0.4722-0.0332-0.0311 ( 3440 PWs) bands (ev): -24.3238 -24.3238 -19.1302 -19.1301 -14.7724 -14.7718 -14.5969 -14.5968 -8.1700 -8.1647 -7.8935 -7.8856 -7.7154 -7.7152 -7.5387 -7.5358 -3.3074 -3.2928 -3.0242 -3.0213 -1.7627 -1.7474 1.2002 1.2017 1.3107 1.3108 1.9442 1.9451 2.0434 2.0437 2.5369 2.5373 2.6504 2.6539 8.3492 8.3614 9.8962 9.9106 10.1195 10.1221 11.0881 11.0939 k = 0.4861-0.0342-0.0320 ( 3448 PWs) bands (ev): -24.3238 -24.3238 -19.1298 -19.1298 -14.7732 -14.7729 -14.5968 -14.5968 -8.1702 -8.1675 -7.8918 -7.8879 -7.7153 -7.7152 -7.5380 -7.5365 -3.3034 -3.2960 -3.0229 -3.0215 -1.7531 -1.7454 1.1986 1.1993 1.3094 1.3095 1.9453 1.9457 2.0432 2.0433 2.5361 2.5363 2.6523 2.6540 8.3417 8.3478 9.9024 9.9095 10.1207 10.1219 11.1010 11.1039 k = 0.5000-0.0351-0.0329 ( 3442 PWs) bands (ev): -24.3238 -24.3238 -19.1296 -19.1296 -14.7733 -14.7733 -14.5968 -14.5968 -8.1693 -8.1693 -7.8899 -7.8899 -7.7153 -7.7153 -7.5372 -7.5372 -3.2996 -3.2996 -3.0221 -3.0221 -1.7473 -1.7473 1.1983 1.1983 1.3090 1.3090 1.9458 1.9458 2.0431 2.0431 2.5359 2.5359 2.6535 2.6535 8.3412 8.3412 9.9068 9.9068 10.1215 10.1215 11.1063 11.1063 k = 0.5000-0.0351-0.0329 ( 3442 PWs) bands (ev): -24.3238 -24.3238 -19.1296 -19.1296 -14.7733 -14.7733 -14.5968 -14.5968 -8.1693 -8.1693 -7.8899 -7.8899 -7.7153 -7.7153 -7.5372 -7.5372 -3.2996 -3.2996 -3.0221 -3.0221 -1.7473 -1.7473 1.1983 1.1983 1.3090 1.3090 1.9458 1.9458 2.0431 2.0431 2.5359 2.5359 2.6535 2.6535 8.3412 8.3412 9.9068 9.9068 10.1215 10.1215 11.1063 11.1063 k = 0.5000-0.0256-0.0431 ( 3446 PWs) bands (ev): -24.3238 -24.3238 -19.1295 -19.1295 -14.7739 -14.7728 -14.5976 -14.5965 -8.1714 -8.1674 -7.8940 -7.8862 -7.7156 -7.7151 -7.5397 -7.5357 -3.3146 -3.2847 -3.0355 -3.0042 -1.7493 -1.7453 1.1931 1.1954 1.3106 1.3126 1.9456 1.9469 2.0421 2.0429 2.5359 2.5365 2.6535 2.6557 8.3399 8.3409 9.8978 9.9141 10.1124 10.1266 11.1074 11.1077 k = 0.5000-0.0160-0.0533 ( 3438 PWs) bands (ev): -24.3237 -24.3237 -19.1291 -19.1290 -14.7744 -14.7724 -14.5989 -14.5967 -8.1736 -8.1656 -7.8983 -7.8829 -7.7159 -7.7150 -7.5433 -7.5353 -3.3291 -3.2708 -3.0436 -2.9826 -1.7511 -1.7431 1.1813 1.1853 1.3165 1.3200 1.9462 1.9489 2.0399 2.0415 2.5364 2.5375 2.6558 2.6602 8.3371 8.3389 9.8868 9.9198 10.0991 10.1280 11.1109 11.1116 k = 0.5000-0.0065-0.0635 ( 3438 PWs) bands (ev): -24.3237 -24.3237 -19.1285 -19.1283 -14.7751 -14.7721 -14.6008 -14.5975 -8.1759 -8.1639 -7.9031 -7.8799 -7.7164 -7.7150 -7.5480 -7.5360 -3.3425 -3.2590 -3.0454 -2.9580 -1.7529 -1.7409 1.1649 1.1700 1.3247 1.3290 1.9476 1.9516 2.0370 2.0391 2.5373 2.5390 2.6602 2.6668 8.3326 8.3354 9.8736 9.9241 10.0815 10.1259 11.1168 11.1180 k = 0.5000 0.0031-0.0737 ( 3440 PWs) bands (ev): -24.3237 -24.3237 -19.1275 -19.1273 -14.7758 -14.7718 -14.6031 -14.5987 -8.1783 -8.1624 -7.9081 -7.8774 -7.7170 -7.7150 -7.5536 -7.5376 -3.3543 -3.2499 -3.0403 -2.9307 -1.7547 -1.7387 1.1457 1.1514 1.3333 1.3380 1.9493 1.9546 2.0336 2.0364 2.5388 2.5411 2.6668 2.6754 8.3266 8.3302 9.8575 9.9269 10.0596 10.1207 11.1252 11.1268 k = 0.5000 0.0126-0.0839 ( 3442 PWs) bands (ev): -24.3236 -24.3236 -19.1263 -19.1261 -14.7766 -14.7716 -14.6059 -14.6004 -8.1809 -8.1612 -7.9135 -7.8752 -7.7177 -7.7152 -7.5602 -7.5401 -3.3642 -3.2435 -3.0283 -2.9012 -1.7564 -1.7363 1.1245 1.1307 1.3411 1.3461 1.9509 1.9574 2.0307 2.0341 2.5409 2.5436 2.6752 2.6856 8.3190 8.3235 9.8384 9.9280 10.0335 10.1129 11.1360 11.1380 k = 0.5000 0.0222-0.0941 ( 3442 PWs) bands (ev): -24.3235 -24.3235 -19.1249 -19.1246 -14.7775 -14.7715 -14.6091 -14.6026 -8.1838 -8.1602 -7.9191 -7.8735 -7.7186 -7.7154 -7.5677 -7.5435 -3.3720 -3.2393 -3.0102 -2.8697 -1.7580 -1.7339 1.1022 1.1087 1.3473 1.3526 1.9517 1.9594 2.0289 2.0333 2.5435 2.5468 2.6853 2.6975 8.3099 8.3152 9.8156 9.9273 10.0035 10.1028 11.1491 11.1516 k = 0.5000 0.0318-0.1043 ( 3440 PWs) bands (ev): -24.3234 -24.3234 -19.1231 -19.1228 -14.7784 -14.7714 -14.6128 -14.6052 -8.1869 -8.1597 -7.9251 -7.8724 -7.7195 -7.7157 -7.5759 -7.5476 -3.3776 -3.2361 -2.9870 -2.8366 -1.7595 -1.7314 1.0792 1.0860 1.3516 1.3570 1.9512 1.9598 2.0292 2.0349 2.5467 2.5506 2.6970 2.7106 8.2994 8.3053 9.7889 9.9235 9.9705 10.0907 11.1645 11.1675 k = 0.5000 0.0413-0.1145 ( 3442 PWs) bands (ev): -24.3233 -24.3233 -19.1211 -19.1208 -14.7793 -14.7714 -14.6169 -14.6083 -8.1903 -8.1597 -7.9313 -7.8717 -7.7206 -7.7160 -7.5849 -7.5525 -3.3807 -3.2330 -2.9597 -2.8020 -1.7610 -1.7288 1.0559 1.0628 1.3536 1.3591 1.9491 1.9582 2.0323 2.0393 2.5506 2.5549 2.7099 2.7249 8.2873 8.2940 9.7580 9.9113 9.9398 10.0767 11.1822 11.1857 k = 0.5000 0.0509-0.1247 ( 3450 PWs) bands (ev): -24.3232 -24.3232 -19.1189 -19.1185 -14.7803 -14.7714 -14.6214 -14.6117 -8.1941 -8.1602 -7.9378 -7.8717 -7.7218 -7.7164 -7.5943 -7.5579 -3.3814 -3.2292 -2.9295 -2.7663 -1.7625 -1.7261 1.0325 1.0395 1.3531 1.3587 1.9456 1.9548 2.0383 2.0465 2.5552 2.5600 2.7238 2.7402 8.2739 8.2812 9.7227 9.8786 9.9235 10.0608 11.2020 11.2060 k = 0.5000 0.0604-0.1349 ( 3442 PWs) bands (ev): -24.3230 -24.3230 -19.1165 -19.1160 -14.7814 -14.7715 -14.6263 -14.6156 -8.1984 -8.1616 -7.9443 -7.8723 -7.7231 -7.7169 -7.6042 -7.5638 -3.3795 -3.2241 -2.8970 -2.7296 -1.7639 -1.7234 1.0092 1.0164 1.3500 1.3558 1.9414 1.9504 2.0468 2.0560 2.5605 2.5657 2.7387 2.7562 8.2591 8.2670 9.6832 9.8343 9.9125 10.0432 11.2239 11.2285 k = 0.5000 0.0700-0.1452 ( 3440 PWs) bands (ev): -24.3229 -24.3229 -19.1138 -19.1133 -14.7824 -14.7716 -14.6315 -14.6198 -8.2033 -8.1638 -7.9509 -7.8736 -7.7245 -7.7174 -7.6143 -7.5701 -3.3750 -3.2173 -2.8627 -2.6921 -1.7653 -1.7207 0.9864 0.9937 1.3444 1.3503 1.9370 1.9456 2.0573 2.0673 2.5665 2.5722 2.7543 2.7728 8.2431 8.2514 9.6393 9.7849 9.9001 10.0234 11.2479 11.2529 k = 0.5000 0.0795-0.1554 ( 3438 PWs) bands (ev): -24.3227 -24.3227 -19.1109 -19.1103 -14.7836 -14.7718 -14.6369 -14.6243 -8.2087 -8.1672 -7.9575 -7.8756 -7.7261 -7.7179 -7.6245 -7.5766 -3.3678 -3.2084 -2.8272 -2.6541 -1.7666 -1.7179 0.9641 0.9715 1.3362 1.3424 1.9330 1.9411 2.0694 2.0800 2.5733 2.5794 2.7705 2.7899 8.2257 8.2345 9.5914 9.7318 9.8850 10.0012 11.2738 11.2793 k = 0.5000 0.0891-0.1656 ( 3428 PWs) bands (ev): -24.3225 -24.3225 -19.1078 -19.1072 -14.7847 -14.7721 -14.6427 -14.6291 -8.2150 -8.1718 -7.9638 -7.8783 -7.7277 -7.7185 -7.6345 -7.5834 -3.3581 -3.1973 -2.7908 -2.6157 -1.7679 -1.7150 0.9425 0.9499 1.3256 1.3320 1.9298 1.9373 2.0826 2.0937 2.5809 2.5873 2.7871 2.8074 8.2072 8.2163 9.5397 9.6753 9.8666 9.9763 11.3015 11.3076 k = 0.5000 0.0987-0.1758 ( 3428 PWs) bands (ev): -24.3224 -24.3224 -19.1045 -19.1039 -14.7859 -14.7724 -14.6486 -14.6342 -8.2220 -8.1779 -7.9699 -7.8818 -7.7295 -7.7192 -7.6444 -7.5903 -3.3457 -3.1840 -2.7537 -2.5771 -1.7693 -1.7122 0.9217 0.9293 1.3127 1.3194 1.9277 1.9345 2.0967 2.1081 2.5892 2.5960 2.8041 2.8251 8.1875 8.1969 9.4843 9.6158 9.8446 9.9484 11.3310 11.3375 k = 0.5000 0.1082-0.1860 ( 3430 PWs) bands (ev): -24.3222 -24.3222 -19.1010 -19.1004 -14.7871 -14.7727 -14.6548 -14.6395 -8.2300 -8.1856 -7.9757 -7.8861 -7.7314 -7.7200 -7.6539 -7.5972 -3.3308 -3.1683 -2.7163 -2.5385 -1.7706 -1.7094 0.9020 0.9096 1.2978 1.3048 1.9268 1.9329 2.1114 2.1232 2.5983 2.6054 2.8212 2.8430 8.1667 8.1764 9.4258 9.5535 9.8186 9.9172 11.3621 11.3691 k = 0.5000 0.1178-0.1962 ( 3424 PWs) bands (ev): -24.3220 -24.3220 -19.0974 -19.0967 -14.7883 -14.7731 -14.6611 -14.6450 -8.2391 -8.1950 -7.9809 -7.8911 -7.7334 -7.7209 -7.6628 -7.6041 -3.3133 -3.1502 -2.6787 -2.5001 -1.7719 -1.7065 0.8834 0.8911 1.2812 1.2884 1.9273 1.9327 2.1266 2.1386 2.6081 2.6156 2.8386 2.8610 8.1450 8.1548 9.3642 9.4886 9.7886 9.8825 11.3947 11.4021 k = 0.5000 0.1273-0.2064 ( 3426 PWs) bands (ev): -24.3218 -24.3218 -19.0936 -19.0929 -14.7895 -14.7736 -14.6675 -14.6506 -8.2492 -8.2061 -7.9856 -7.8966 -7.7355 -7.7219 -7.6712 -7.6109 -3.2934 -3.1298 -2.6413 -2.4620 -1.7733 -1.7038 0.8660 0.8738 1.2630 1.2705 1.9292 1.9339 2.1422 2.1543 2.6187 2.6264 2.8560 2.8791 8.1222 8.1322 9.2999 9.4213 9.7544 9.8441 11.4287 11.4365 k = 0.5000 0.1369-0.2166 ( 3428 PWs) bands (ev): -24.3216 -24.3216 -19.0897 -19.0890 -14.7907 -14.7741 -14.6740 -14.6564 -8.2606 -8.2190 -7.9898 -7.9027 -7.7376 -7.7232 -7.6788 -7.6177 -3.2711 -3.1071 -2.6040 -2.4245 -1.7746 -1.7010 0.8499 0.8578 1.2436 1.2513 1.9325 1.9365 2.1581 2.1701 2.6299 2.6379 2.8734 2.8971 8.0986 8.1086 9.2332 9.3519 9.7160 9.8017 11.4640 11.4721 k = 0.5000 0.1464-0.2268 ( 3426 PWs) bands (ev): -24.3213 -24.3213 -19.0857 -19.0850 -14.7920 -14.7746 -14.6805 -14.6622 -8.2732 -8.2336 -7.9935 -7.9091 -7.7399 -7.7247 -7.6857 -7.6242 -3.2465 -3.0821 -2.5672 -2.3876 -1.7761 -1.6984 0.8352 0.8431 1.2233 1.2312 1.9372 1.9407 2.1740 2.1861 2.6418 2.6500 2.8909 2.9151 8.0741 8.0842 9.1644 9.2807 9.6733 9.7555 11.5003 11.5087 k = 0.5000 0.1560-0.2370 ( 3430 PWs) bands (ev): -24.3211 -24.3211 -19.0816 -19.0808 -14.7932 -14.7752 -14.6870 -14.6681 -8.2872 -8.2498 -7.9967 -7.9157 -7.7422 -7.7265 -7.6918 -7.6307 -3.2197 -3.0550 -2.5310 -2.3516 -1.7775 -1.6959 0.8219 0.8299 1.2023 1.2104 1.9434 1.9464 2.1900 2.2020 2.6543 2.6627 2.9082 2.9330 8.0489 8.0589 9.0938 9.2077 9.6265 9.7054 11.5375 11.5462 k = 0.5000 0.1656-0.2472 ( 3426 PWs) bands (ev): -24.3209 -24.3209 -19.0774 -19.0766 -14.7944 -14.7759 -14.6934 -14.6740 -8.3024 -8.2674 -7.9996 -7.9224 -7.7445 -7.7286 -7.6971 -7.6370 -3.1908 -3.0258 -2.4955 -2.3165 -1.7790 -1.6935 0.8101 0.8181 1.1809 1.1893 1.9509 1.9536 2.2061 2.2179 2.6674 2.6760 2.9255 2.9508 8.0229 8.0329 9.0216 9.1333 9.5757 9.6516 11.5755 11.5844 k = 0.5000 0.1751-0.2574 ( 3428 PWs) bands (ev): -24.3207 -24.3207 -19.0731 -19.0723 -14.7957 -14.7766 -14.6997 -14.6798 -8.3189 -8.2864 -8.0022 -7.9290 -7.7469 -7.7311 -7.7017 -7.6432 -3.1599 -2.9946 -2.4608 -2.2825 -1.7805 -1.6913 0.7997 0.8079 1.1594 1.1679 1.9598 1.9624 2.2220 2.2337 2.6809 2.6896 2.9427 2.9685 7.9963 8.0063 8.9481 9.0576 9.5210 9.5941 11.6141 11.6232 k = 0.5000 0.1847-0.2676 ( 3428 PWs) bands (ev): -24.3204 -24.3204 -19.0687 -19.0679 -14.7969 -14.7775 -14.7058 -14.6856 -8.3366 -8.3064 -8.0047 -7.9354 -7.7494 -7.7339 -7.7057 -7.6492 -3.1273 -2.9616 -2.4272 -2.2497 -1.7821 -1.6893 0.7909 0.7991 1.1379 1.1466 1.9699 1.9728 2.2379 2.2494 2.6949 2.7037 2.9598 2.9861 7.9691 7.9791 8.8735 8.9810 9.4628 9.5332 11.6530 11.6623 k = 0.5000 0.1942-0.2778 ( 3426 PWs) bands (ev): -24.3202 -24.3202 -19.0644 -19.0635 -14.7981 -14.7784 -14.7118 -14.6913 -8.3555 -8.3274 -8.0070 -7.9416 -7.7519 -7.7369 -7.7092 -7.6551 -3.0929 -2.9269 -2.3945 -2.2182 -1.7838 -1.6875 0.7835 0.7918 1.1167 1.1255 1.9815 1.9846 2.2536 2.2648 2.7092 2.7181 2.9767 3.0035 7.9413 7.9513 8.7982 8.9035 9.4014 9.4692 11.6922 11.7015 k = 0.5000 0.2038-0.2880 ( 3424 PWs) bands (ev): -24.3200 -24.3200 -19.0600 -19.0591 -14.7993 -14.7794 -14.7175 -14.6969 -8.3754 -8.3492 -8.0094 -7.9474 -7.7545 -7.7400 -7.7124 -7.6608 -3.0570 -2.8906 -2.3631 -2.1881 -1.7855 -1.6860 0.7776 0.7859 1.0960 1.1048 1.9943 1.9978 2.2691 2.2801 2.7239 2.7328 2.9935 3.0207 7.9130 7.9231 8.7224 8.8254 9.3370 9.4024 11.7313 11.7407 k = 0.5000 0.2133-0.2982 ( 3428 PWs) bands (ev): -24.3197 -24.3197 -19.0556 -19.0547 -14.8005 -14.7806 -14.7229 -14.7024 -8.3962 -8.3717 -8.0117 -7.9529 -7.7571 -7.7432 -7.7154 -7.6664 -3.0197 -2.8529 -2.3328 -2.1595 -1.7872 -1.6848 0.7731 0.7814 1.0759 1.0847 2.0085 2.0125 2.2844 2.2951 2.7387 2.7477 3.0101 3.0377 7.8842 7.8946 8.6462 8.7470 9.2701 9.3331 11.7702 11.7796 k = 0.5000 0.2229-0.3084 ( 3428 PWs) bands (ev): -24.3195 -24.3195 -19.0512 -19.0503 -14.8017 -14.7819 -14.7280 -14.7077 -8.4178 -8.3946 -8.0141 -7.9579 -7.7597 -7.7464 -7.7183 -7.6719 -2.9813 -2.8139 -2.3039 -2.1324 -1.7890 -1.6839 0.7699 0.7783 1.0565 1.0654 2.0241 2.0285 2.2994 2.3098 2.7537 2.7627 3.0265 3.0546 7.8549 7.8657 8.5701 8.6684 9.2010 9.2618 11.8086 11.8180 k = 0.5000 0.2324-0.3186 ( 3426 PWs) bands (ev): -24.3193 -24.3193 -19.0468 -19.0460 -14.8028 -14.7833 -14.7327 -14.7128 -8.4399 -8.4179 -8.0166 -7.9626 -7.7623 -7.7495 -7.7212 -7.6773 -2.9417 -2.7739 -2.2763 -2.1070 -1.7909 -1.6834 0.7680 0.7764 1.0379 1.0468 2.0409 2.0459 2.3141 2.3242 2.7689 2.7778 3.0428 3.0713 7.8253 7.8366 8.4942 8.5900 9.1303 9.1888 11.8464 11.8556 k = 0.5000 0.2420-0.3288 ( 3428 PWs) bands (ev): -24.3191 -24.3191 -19.0425 -19.0416 -14.8040 -14.7850 -14.7371 -14.7178 -8.4625 -8.4415 -8.0191 -7.9670 -7.7649 -7.7526 -7.7241 -7.6826 -2.9014 -2.7329 -2.2501 -2.0832 -1.7927 -1.6833 0.7673 0.7757 1.0203 1.0292 2.0591 2.0644 2.3285 2.3383 2.7840 2.7928 3.0589 3.0878 7.7953 7.8074 8.4188 8.5118 9.0582 9.1145 11.8832 11.8923 k = 0.5000 0.2516-0.3390 ( 3424 PWs) bands (ev): -24.3188 -24.3188 -19.0382 -19.0374 -14.8051 -14.7868 -14.7410 -14.7225 -8.4852 -8.4651 -8.0217 -7.9711 -7.7675 -7.7556 -7.7271 -7.6878 -2.8603 -2.6912 -2.2253 -2.0610 -1.7946 -1.6835 0.7677 0.7760 1.0037 1.0125 2.0785 2.0842 2.3425 2.3520 2.7991 2.8078 3.0748 3.1040 7.7649 7.7780 8.3442 8.4343 8.9852 9.0394 11.9188 11.9278 k = 0.5000 0.2611-0.3492 ( 3424 PWs) bands (ev): -24.3186 -24.3186 -19.0340 -19.0332 -14.8062 -14.7888 -14.7445 -14.7269 -8.5081 -8.4887 -8.0242 -7.9749 -7.7700 -7.7585 -7.7302 -7.6930 -2.8188 -2.6489 -2.2020 -2.0406 -1.7964 -1.6842 0.7691 0.7774 0.9882 0.9968 2.0990 2.1052 2.3562 2.3652 2.8141 2.8227 3.0906 3.1201 7.7343 7.7485 8.2706 8.3575 8.9119 8.9639 11.9531 11.9618 k = 0.5000 0.2707-0.3594 ( 3424 PWs) bands (ev): -24.3184 -24.3184 -19.0299 -19.0291 -14.8072 -14.7909 -14.7476 -14.7312 -8.5308 -8.5121 -8.0268 -7.9786 -7.7725 -7.7613 -7.7334 -7.6980 -2.7770 -2.6063 -2.1801 -2.0218 -1.7983 -1.6855 0.7715 0.7797 0.9737 0.9822 2.1207 2.1271 2.3694 2.3781 2.8290 2.8374 3.1061 3.1358 7.7034 7.7190 8.1984 8.2818 8.8386 8.8885 11.9858 11.9941 k = 0.5000 0.2802-0.3697 ( 3416 PWs) bands (ev): -24.3182 -24.3182 -19.0259 -19.0251 -14.8083 -14.7931 -14.7503 -14.7352 -8.5534 -8.5353 -8.0293 -7.9821 -7.7749 -7.7639 -7.7367 -7.7029 -2.7350 -2.5634 -2.1597 -2.0046 -1.8000 -1.6872 0.7746 0.7827 0.9603 0.9686 2.1434 2.1500 2.3821 2.3905 2.8436 2.8519 3.1214 3.1513 7.6722 7.6896 8.1278 8.2074 8.7657 8.8135 12.0167 12.0246 k = 0.5000 0.2898-0.3799 ( 3408 PWs) bands (ev): -24.3180 -24.3180 -19.0220 -19.0212 -14.8093 -14.7954 -14.7526 -14.7389 -8.5755 -8.5581 -8.0318 -7.9856 -7.7772 -7.7665 -7.7401 -7.7078 -2.6931 -2.5205 -2.1409 -1.9891 -1.8017 -1.6894 0.7785 0.7864 0.9480 0.9561 2.1670 2.1738 2.3944 2.4023 2.8580 2.8661 3.1364 3.1664 7.6409 7.6601 8.0590 8.1345 8.6938 8.7394 12.0455 12.0531 k = 0.5000 0.2993-0.3901 ( 3420 PWs) bands (ev): -24.3178 -24.3178 -19.0182 -19.0175 -14.8103 -14.7978 -14.7546 -14.7424 -8.5972 -8.5804 -8.0342 -7.9890 -7.7795 -7.7689 -7.7435 -7.7127 -2.6515 -2.4778 -2.1235 -1.9751 -1.8033 -1.6922 0.7830 0.7907 0.9367 0.9446 2.1913 2.1981 2.4062 2.4137 2.8720 2.8799 3.1511 3.1811 7.6094 7.6307 7.9925 8.0634 8.6233 8.6667 12.0722 12.0793 k = 0.5000 0.3089-0.4003 ( 3414 PWs) bands (ev): -24.3176 -24.3176 -19.0146 -19.0139 -14.8112 -14.8001 -14.7563 -14.7456 -8.6182 -8.6021 -8.0364 -7.9923 -7.7815 -7.7713 -7.7470 -7.7175 -2.6103 -2.4353 -2.1077 -1.9627 -1.8048 -1.6956 0.7880 0.7955 0.9265 0.9341 2.2162 2.2230 2.4174 2.4245 2.8857 2.8933 3.1655 3.1954 7.5778 7.6014 7.9284 7.9944 8.5546 8.5958 12.0967 12.1033 k = 0.5000 0.3185-0.4105 ( 3412 PWs) bands (ev): -24.3175 -24.3175 -19.0111 -19.0104 -14.8122 -14.8024 -14.7578 -14.7485 -8.6385 -8.6231 -8.0385 -7.9956 -7.7835 -7.7735 -7.7504 -7.7222 -2.5697 -2.3935 -2.0935 -1.9516 -1.8063 -1.6997 0.7935 0.8006 0.9173 0.9245 2.2415 2.2483 2.4280 2.4347 2.8990 2.9063 3.1795 3.2092 7.5461 7.5721 7.8672 7.9278 8.4880 8.5270 12.1187 12.1248 k = 0.5000 0.3280-0.4207 ( 3412 PWs) bands (ev): -24.3173 -24.3173 -19.0078 -19.0071 -14.8131 -14.8046 -14.7592 -14.7512 -8.6580 -8.6434 -8.0404 -7.9990 -7.7852 -7.7756 -7.7538 -7.7269 -2.5299 -2.3522 -2.0809 -1.9417 -1.8076 -1.7044 0.7992 0.8061 0.9090 0.9159 2.2670 2.2736 2.4380 2.4443 2.9118 2.9188 3.1931 3.2225 7.5144 7.5430 7.8090 7.8638 8.4242 8.4608 12.1383 12.1438 k = 0.5000 0.3376-0.4309 ( 3412 PWs) bands (ev): -24.3172 -24.3172 -19.0047 -19.0040 -14.8139 -14.8067 -14.7603 -14.7537 -8.6766 -8.6627 -8.0421 -8.0023 -7.7868 -7.7775 -7.7571 -7.7315 -2.4911 -2.3119 -2.0699 -1.9330 -1.8089 -1.7098 0.8051 0.8116 0.9016 0.9081 2.2925 2.2989 2.4475 2.4533 2.9241 2.9308 3.2063 3.2351 7.4828 7.5140 7.7543 7.8028 8.3633 8.3977 12.1554 12.1604 k = 0.5000 0.3471-0.4411 ( 3410 PWs) bands (ev): -24.3170 -24.3170 -19.0017 -19.0011 -14.8148 -14.8087 -14.7613 -14.7559 -8.6941 -8.6811 -8.0436 -8.0056 -7.7882 -7.7793 -7.7603 -7.7360 -2.4533 -2.2726 -2.0605 -1.9252 -1.8102 -1.7160 0.8112 0.8173 0.8950 0.9011 2.3178 2.3239 2.4563 2.4616 2.9359 2.9422 3.2189 3.2470 7.4515 7.4852 7.7031 7.7451 8.3058 8.3378 12.1702 12.1746 k = 0.5000 0.3567-0.4513 ( 3408 PWs) bands (ev): -24.3169 -24.3169 -18.9989 -18.9984 -14.8156 -14.8104 -14.7622 -14.7579 -8.7105 -8.6984 -8.0449 -8.0089 -7.7893 -7.7810 -7.7633 -7.7405 -2.4168 -2.2346 -2.0528 -1.9181 -1.8115 -1.7229 0.8173 0.8230 0.8892 0.8949 2.3425 2.3483 2.4645 2.4694 2.9471 2.9529 3.2310 3.2581 7.4206 7.4566 7.6557 7.6911 8.2520 8.2816 12.1826 12.1866 k = 0.5000 0.3662-0.4615 ( 3404 PWs) bands (ev): -24.3167 -24.3167 -18.9964 -18.9959 -14.8163 -14.8120 -14.7630 -14.7597 -8.7258 -8.7146 -8.0459 -8.0122 -7.7902 -7.7825 -7.7663 -7.7448 -2.3817 -2.1980 -2.0467 -1.9115 -1.8129 -1.7306 0.8233 0.8285 0.8842 0.8894 2.3665 2.3718 2.4721 2.4764 2.9576 2.9630 3.2424 3.2684 7.3905 7.4283 7.6122 7.6411 8.2022 8.2293 12.1929 12.1964 k = 0.5000 0.3758-0.4717 ( 3408 PWs) bands (ev): -24.3166 -24.3166 -18.9940 -18.9936 -14.8170 -14.8135 -14.7637 -14.7612 -8.7399 -8.7296 -8.0467 -8.0155 -7.7909 -7.7839 -7.7690 -7.7491 -2.3481 -2.1634 -2.0419 -1.9054 -1.8145 -1.7392 0.8290 0.8338 0.8799 0.8846 2.3894 2.3943 2.4790 2.4829 2.9674 2.9724 3.2531 3.2777 7.3616 7.4004 7.5727 7.5953 8.1566 8.1813 12.2012 12.2043 k = 0.5000 0.3854-0.4819 ( 3414 PWs) bands (ev): -24.3165 -24.3165 -18.9919 -18.9915 -14.8177 -14.8148 -14.7644 -14.7625 -8.7526 -8.7433 -8.0472 -8.0187 -7.7913 -7.7850 -7.7716 -7.7532 -2.3161 -2.1314 -2.0378 -1.8995 -1.8163 -1.7487 0.8345 0.8387 0.8762 0.8804 2.4110 2.4155 2.4853 2.4887 2.9764 2.9810 3.2632 3.2861 7.3342 7.3732 7.5371 7.5540 8.1154 8.1376 12.2077 12.2104 k = 0.5000 0.3949-0.4921 ( 3406 PWs) bands (ev): -24.3164 -24.3164 -18.9899 -18.9896 -14.8183 -14.8159 -14.7649 -14.7637 -8.7640 -8.7557 -8.0475 -8.0218 -7.7914 -7.7860 -7.7739 -7.7572 -2.2858 -2.1036 -2.0330 -1.8938 -1.8183 -1.7591 0.8396 0.8432 0.8732 0.8768 2.4309 2.4350 2.4910 2.4938 2.9847 2.9888 3.2724 3.2934 7.3088 7.3469 7.5056 7.5175 8.0788 8.0984 12.2127 12.2150 k = 0.5000 0.4045-0.5023 ( 3412 PWs) bands (ev): -24.3164 -24.3164 -18.9883 -18.9879 -14.8188 -14.8168 -14.7655 -14.7646 -8.7740 -8.7668 -8.0475 -8.0249 -7.7913 -7.7869 -7.7760 -7.7610 -2.2573 -2.0836 -2.0238 -1.8884 -1.8207 -1.7704 0.8441 0.8471 0.8708 0.8738 2.4489 2.4526 2.4961 2.4984 2.9921 2.9957 3.2808 3.2996 7.2860 7.3219 7.4779 7.4857 8.0469 8.0639 12.2164 12.2183 k = 0.5615 0.4618 0.3707 ( 3412 PWs) bands (ev): -24.3164 -24.3164 -18.9883 -18.9879 -14.8188 -14.8168 -14.7655 -14.7646 -8.7740 -8.7668 -8.0475 -8.0249 -7.7913 -7.7869 -7.7760 -7.7610 -2.2573 -2.0836 -2.0238 -1.8883 -1.8207 -1.7704 0.8441 0.8471 0.8708 0.8738 2.4489 2.4525 2.4961 2.4984 2.9921 2.9957 3.2808 3.2996 7.2860 7.3219 7.4779 7.4857 8.0469 8.0639 12.2164 12.2183 k = 0.5527 0.4624 0.3801 ( 3416 PWs) bands (ev): -24.3163 -24.3163 -18.9869 -18.9866 -14.8192 -14.8176 -14.7659 -14.7654 -8.7819 -8.7757 -8.0472 -8.0276 -7.7910 -7.7875 -7.7778 -7.7644 -2.2327 -2.0751 -2.0086 -1.8835 -1.8231 -1.7817 0.8478 0.8501 0.8693 0.8717 2.4635 2.4668 2.5003 2.5021 2.9982 3.0013 3.2877 3.3043 7.2676 7.3004 7.4558 7.4608 8.0216 8.0363 12.2189 12.2205 k = 0.5439 0.4630 0.3895 ( 3414 PWs) bands (ev): -24.3162 -24.3162 -18.9857 -18.9855 -14.8196 -14.8182 -14.7663 -14.7660 -8.7886 -8.7834 -8.0468 -8.0302 -7.7906 -7.7880 -7.7792 -7.7675 -2.2096 -2.0744 -1.9885 -1.8791 -1.8258 -1.7936 0.8507 0.8524 0.8684 0.8701 2.4760 2.4789 2.5042 2.5054 3.0034 3.0060 3.2939 3.3081 7.2521 7.2808 7.4370 7.4399 8.0005 8.0127 12.2206 12.2220 k = 0.5351 0.4636 0.3989 ( 3410 PWs) bands (ev): -24.3162 -24.3162 -18.9848 -18.9846 -14.8198 -14.8188 -14.7666 -14.7664 -8.7940 -8.7898 -8.0460 -8.0326 -7.7899 -7.7883 -7.7803 -7.7705 -2.1882 -2.0784 -1.9669 -1.8752 -1.8287 -1.8061 0.8530 0.8540 0.8680 0.8690 2.4861 2.4886 2.5078 2.5085 3.0078 3.0099 3.2993 3.3109 7.2396 7.2636 7.4215 7.4230 7.9834 7.9932 12.2219 12.2229 k = 0.5263 0.4642 0.4083 ( 3408 PWs) bands (ev): -24.3162 -24.3162 -18.9840 -18.9839 -14.8200 -14.8192 -14.7668 -14.7668 -8.7980 -8.7949 -8.0451 -8.0350 -7.7893 -7.7884 -7.7810 -7.7732 -2.1684 -2.0854 -1.9454 -1.8727 -1.8316 -1.8184 0.8544 0.8549 0.8681 0.8686 2.4936 2.4957 2.5111 2.5115 3.0113 3.0129 3.3039 3.3127 7.2305 7.2490 7.4093 7.4099 7.9704 7.9778 12.2227 12.2235 k = 0.5176 0.4649 0.4177 ( 3410 PWs) bands (ev): -24.3161 -24.3161 -18.9835 -18.9834 -14.8201 -14.8196 -14.7670 -14.7670 -8.8008 -8.7987 -8.0439 -8.0371 -7.7888 -7.7885 -7.7812 -7.7756 -2.1502 -2.0947 -1.9249 -1.8728 -1.8345 -1.8293 0.8552 0.8554 0.8684 0.8685 2.4986 2.5001 2.5141 2.5142 3.0139 3.0150 3.3076 3.3136 7.2248 7.2374 7.4005 7.4007 7.9615 7.9664 12.2232 12.2237 k = 0.5088 0.4655 0.4271 ( 3410 PWs) bands (ev): -24.3161 -24.3161 -18.9832 -18.9831 -14.8201 -14.8198 -14.7671 -14.7671 -8.8023 -8.8012 -8.0425 -8.0391 -7.7885 -7.7885 -7.7806 -7.7778 -2.1337 -2.1059 -1.9061 -1.8782 -1.8370 -1.8362 0.8555 0.8556 0.8686 0.8686 2.5015 2.5022 2.5162 2.5162 3.0156 3.0161 3.3105 3.3135 7.2226 7.2290 7.3952 7.3952 7.9566 7.9591 12.2236 12.2238 k = 0.5000 0.4661 0.4365 ( 3408 PWs) bands (ev): -24.3161 -24.3161 -18.9830 -18.9830 -14.8200 -14.8200 -14.7672 -14.7672 -8.8024 -8.8024 -8.0409 -8.0409 -7.7884 -7.7884 -7.7795 -7.7795 -2.1190 -2.1190 -1.8899 -1.8899 -1.8381 -1.8381 0.8556 0.8556 0.8687 0.8687 2.5026 2.5026 2.5170 2.5170 3.0163 3.0163 3.3124 3.3124 7.2241 7.2241 7.3934 7.3934 7.9558 7.9558 12.2238 12.2238 k = 0.5000 0.4661 0.4365 ( 3408 PWs) bands (ev): -24.3161 -24.3161 -18.9830 -18.9830 -14.8200 -14.8200 -14.7672 -14.7672 -8.8024 -8.8024 -8.0409 -8.0409 -7.7884 -7.7884 -7.7795 -7.7795 -2.1190 -2.1190 -1.8899 -1.8899 -1.8381 -1.8381 0.8556 0.8556 0.8687 0.8687 2.5026 2.5026 2.5170 2.5170 3.0163 3.0163 3.3124 3.3124 7.2241 7.2241 7.3934 7.3934 7.9558 7.9558 12.2238 12.2238 k = 0.4914 0.4581 0.4290 ( 3408 PWs) bands (ev): -24.3161 -24.3161 -18.9832 -18.9832 -14.8199 -14.8199 -14.7670 -14.7670 -8.8018 -8.8018 -8.0408 -8.0408 -7.7883 -7.7883 -7.7792 -7.7792 -2.1197 -2.1197 -1.8907 -1.8907 -1.8391 -1.8391 0.8560 0.8560 0.8690 0.8692 2.5022 2.5022 2.5164 2.5165 3.0160 3.0160 3.3110 3.3110 7.2262 7.2262 7.3955 7.3957 7.9574 7.9574 12.2238 12.2238 k = 0.4828 0.4500 0.4215 ( 3417 PWs) bands (ev): -24.3161 -24.3161 -18.9837 -18.9837 -14.8195 -14.8195 -14.7667 -14.7667 -8.8001 -8.8001 -8.0403 -8.0403 -7.7881 -7.7881 -7.7786 -7.7786 -2.1220 -2.1220 -1.8931 -1.8931 -1.8421 -1.8420 0.8572 0.8572 0.8701 0.8704 2.5007 2.5007 2.5150 2.5151 3.0153 3.0153 3.3066 3.3066 7.2325 7.2325 7.4018 7.4023 7.9622 7.9622 12.2239 12.2239 k = 0.4741 0.4420 0.4139 ( 3417 PWs) bands (ev): -24.3162 -24.3162 -18.9845 -18.9845 -14.8189 -14.8189 -14.7660 -14.7660 -8.7971 -8.7971 -8.0396 -8.0396 -7.7878 -7.7878 -7.7775 -7.7775 -2.1258 -2.1258 -1.8970 -1.8970 -1.8471 -1.8469 0.8591 0.8591 0.8719 0.8723 2.4984 2.4984 2.5126 2.5128 3.0139 3.0139 3.2993 3.2993 7.2430 7.2430 7.4125 7.4133 7.9702 7.9702 12.2240 12.2240 k = 0.4655 0.4340 0.4064 ( 3417 PWs) bands (ev): -24.3163 -24.3163 -18.9857 -18.9857 -14.8180 -14.8180 -14.7652 -14.7651 -8.7930 -8.7930 -8.0386 -8.0386 -7.7873 -7.7873 -7.7759 -7.7759 -2.1312 -2.1312 -1.9025 -1.9025 -1.8540 -1.8537 0.8619 0.8619 0.8745 0.8750 2.4952 2.4952 2.5093 2.5096 3.0121 3.0121 3.2892 3.2892 7.2576 7.2576 7.4274 7.4284 7.9814 7.9814 12.2238 12.2238 k = 0.4569 0.4259 0.3989 ( 3417 PWs) bands (ev): -24.3163 -24.3163 -18.9872 -18.9872 -14.8168 -14.8168 -14.7640 -14.7640 -8.7877 -8.7877 -8.0373 -8.0373 -7.7867 -7.7867 -7.7740 -7.7740 -2.1380 -2.1380 -1.9095 -1.9095 -1.8628 -1.8624 0.8654 0.8654 0.8778 0.8785 2.4911 2.4911 2.5051 2.5055 3.0097 3.0097 3.2765 3.2765 7.2763 7.2763 7.4465 7.4478 7.9956 7.9956 12.2231 12.2231 k = 0.4483 0.4179 0.3913 ( 3417 PWs) bands (ev): -24.3164 -24.3164 -18.9891 -18.9891 -14.8154 -14.8154 -14.7626 -14.7626 -8.7812 -8.7812 -8.0358 -8.0358 -7.7859 -7.7859 -7.7716 -7.7716 -2.1464 -2.1464 -1.9179 -1.9179 -1.8735 -1.8731 0.8696 0.8696 0.8819 0.8827 2.4861 2.4861 2.5001 2.5006 3.0069 3.0069 3.2611 3.2611 7.2990 7.2990 7.4698 7.4713 8.0127 8.0127 12.2214 12.2214 k = 0.4397 0.4098 0.3838 ( 3411 PWs) bands (ev): -24.3165 -24.3165 -18.9912 -18.9912 -14.8138 -14.8138 -14.7610 -14.7610 -8.7735 -8.7735 -8.0340 -8.0340 -7.7850 -7.7850 -7.7688 -7.7688 -2.1563 -2.1563 -1.9278 -1.9278 -1.8860 -1.8855 0.8747 0.8747 0.8867 0.8876 2.4804 2.4804 2.4943 2.4948 3.0035 3.0035 3.2433 3.2433 7.3257 7.3257 7.4971 7.4988 8.0327 8.0327 12.2182 12.2182 k = 0.4310 0.4018 0.3763 ( 3405 PWs) bands (ev): -24.3167 -24.3167 -18.9937 -18.9937 -14.8119 -14.8119 -14.7591 -14.7591 -8.7647 -8.7647 -8.0320 -8.0320 -7.7840 -7.7840 -7.7656 -7.7656 -2.1678 -2.1678 -1.9390 -1.9390 -1.9003 -1.8997 0.8805 0.8805 0.8923 0.8933 2.4738 2.4738 2.4877 2.4883 2.9996 2.9996 3.2232 3.2232 7.3561 7.3561 7.5283 7.5303 8.0555 8.0555 12.2129 12.2129 k = 0.4224 0.3938 0.3688 ( 3411 PWs) bands (ev): -24.3168 -24.3168 -18.9964 -18.9964 -14.8098 -14.8098 -14.7570 -14.7570 -8.7547 -8.7547 -8.0298 -8.0298 -7.7829 -7.7829 -7.7621 -7.7621 -2.1807 -2.1807 -1.9516 -1.9516 -1.9163 -1.9157 0.8871 0.8871 0.8986 0.8998 2.4666 2.4666 2.4804 2.4810 2.9953 2.9953 3.2011 3.2011 7.3902 7.3902 7.5633 7.5655 8.0808 8.0808 12.2047 12.2047 k = 0.4138 0.3857 0.3612 ( 3414 PWs) bands (ev): -24.3170 -24.3170 -18.9995 -18.9995 -14.8074 -14.8074 -14.7547 -14.7547 -8.7436 -8.7436 -8.0273 -8.0273 -7.7816 -7.7816 -7.7583 -7.7583 -2.1951 -2.1951 -1.9653 -1.9653 -1.9340 -1.9334 0.8944 0.8944 0.9057 0.9069 2.4587 2.4587 2.4725 2.4731 2.9905 2.9905 3.1770 3.1770 7.4279 7.4279 7.6020 7.6045 8.1086 8.1086 12.1930 12.1930 k = 0.4052 0.3777 0.3537 ( 3414 PWs) bands (ev): -24.3172 -24.3172 -19.0028 -19.0028 -14.8049 -14.8049 -14.7522 -14.7521 -8.7313 -8.7313 -8.0247 -8.0247 -7.7802 -7.7802 -7.7541 -7.7541 -2.2110 -2.2110 -1.9803 -1.9803 -1.9533 -1.9526 0.9025 0.9025 0.9135 0.9148 2.4502 2.4502 2.4639 2.4647 2.9853 2.9853 3.1512 3.1512 7.4690 7.4690 7.6443 7.6470 8.1387 8.1387 12.1767 12.1767 k = 0.3966 0.3697 0.3462 ( 3396 PWs) bands (ev): -24.3173 -24.3173 -19.0064 -19.0064 -14.8020 -14.8020 -14.7494 -14.7494 -8.7178 -8.7178 -8.0220 -8.0220 -7.7787 -7.7787 -7.7496 -7.7496 -2.2284 -2.2284 -1.9963 -1.9963 -1.9741 -1.9734 0.9113 0.9113 0.9221 0.9235 2.4412 2.4412 2.4548 2.4556 2.9796 2.9796 3.1240 3.1240 7.5135 7.5135 7.6900 7.6929 8.1709 8.1709 12.1551 12.1551 k = 0.3879 0.3616 0.3387 ( 3396 PWs) bands (ev): -24.3175 -24.3175 -19.0102 -19.0102 -14.7990 -14.7990 -14.7464 -14.7464 -8.7032 -8.7032 -8.0191 -8.0191 -7.7772 -7.7772 -7.7449 -7.7449 -2.2472 -2.2472 -2.0134 -2.0134 -1.9964 -1.9956 0.9209 0.9209 0.9313 0.9328 2.4317 2.4317 2.4453 2.4461 2.9735 2.9735 3.0955 3.0955 7.5610 7.5610 7.7389 7.7420 8.2051 8.2051 12.1274 12.1274 k = 0.3793 0.3536 0.3311 ( 3396 PWs) bands (ev): -24.3178 -24.3178 -19.0143 -19.0143 -14.7958 -14.7958 -14.7432 -14.7432 -8.6876 -8.6876 -8.0160 -8.0160 -7.7755 -7.7755 -7.7399 -7.7399 -2.2674 -2.2674 -2.0315 -2.0315 -2.0200 -2.0193 0.9311 0.9311 0.9413 0.9428 2.4218 2.4218 2.4353 2.4362 2.9670 2.9670 3.0659 3.0659 7.6114 7.6114 7.7910 7.7942 8.2411 8.2411 12.0933 12.0933 k = 0.3707 0.3456 0.3236 ( 3396 PWs) bands (ev): -24.3180 -24.3180 -19.0187 -19.0187 -14.7924 -14.7924 -14.7398 -14.7398 -8.6708 -8.6708 -8.0129 -8.0129 -7.7738 -7.7738 -7.7348 -7.7348 -2.2889 -2.2889 -2.0505 -2.0505 -2.0450 -2.0442 0.9421 0.9421 0.9520 0.9536 2.4115 2.4115 2.4250 2.4259 2.9602 2.9602 3.0355 3.0355 7.6647 7.6647 7.8459 7.8493 8.2787 8.2787 12.0525 12.0525 k = 0.3621 0.3375 0.3161 ( 3408 PWs) bands (ev): -24.3183 -24.3183 -19.0232 -19.0232 -14.7888 -14.7888 -14.7363 -14.7363 -8.6530 -8.6530 -8.0097 -8.0097 -7.7720 -7.7720 -7.7294 -7.7294 -2.3117 -2.3117 -2.0711 -2.0704 -2.0704 -2.0703 0.9537 0.9537 0.9633 0.9650 2.4009 2.4009 2.4143 2.4153 2.9529 2.9529 3.0045 3.0045 7.7205 7.7205 7.9035 7.9072 8.3177 8.3177 12.0052 12.0052 k = 0.3534 0.3295 0.3086 ( 3396 PWs) bands (ev): -24.3185 -24.3185 -19.0280 -19.0280 -14.7851 -14.7851 -14.7325 -14.7325 -8.6341 -8.6341 -8.0064 -8.0064 -7.7701 -7.7701 -7.7240 -7.7240 -2.3357 -2.3357 -2.0983 -2.0975 -2.0910 -2.0910 0.9661 0.9661 0.9753 0.9771 2.3901 2.3901 2.4035 2.4045 2.9453 2.9453 2.9732 2.9732 7.7788 7.7788 7.9638 7.9676 8.3580 8.3580 11.9518 11.9518 k = 0.3448 0.3214 0.3010 ( 3399 PWs) bands (ev): -24.3188 -24.3188 -19.0329 -19.0329 -14.7811 -14.7811 -14.7286 -14.7286 -8.6142 -8.6142 -8.0030 -8.0030 -7.7682 -7.7682 -7.7184 -7.7184 -2.3609 -2.3609 -2.1266 -2.1257 -2.1125 -2.1125 0.9791 0.9791 0.9880 0.9898 2.3791 2.3791 2.3924 2.3935 2.9361 2.9361 2.9428 2.9428 7.8392 7.8392 8.0264 8.0304 8.3993 8.3993 11.8930 11.8930 k = 0.3362 0.3134 0.2935 ( 3396 PWs) bands (ev): -24.3191 -24.3191 -19.0380 -19.0380 -14.7770 -14.7770 -14.7246 -14.7245 -8.5933 -8.5933 -7.9996 -7.9996 -7.7662 -7.7662 -7.7128 -7.7128 -2.3872 -2.3872 -2.1557 -2.1548 -2.1347 -2.1347 0.9927 0.9927 1.0013 1.0031 2.3679 2.3679 2.3812 2.3823 2.9090 2.9090 2.9301 2.9301 7.9017 7.9017 8.0912 8.0954 8.4415 8.4415 11.8295 11.8295 k = 0.3276 0.3054 0.2860 ( 3405 PWs) bands (ev): -24.3194 -24.3194 -19.0433 -19.0433 -14.7728 -14.7728 -14.7204 -14.7203 -8.5715 -8.5715 -7.9961 -7.9961 -7.7642 -7.7642 -7.7071 -7.7071 -2.4144 -2.4144 -2.1857 -2.1848 -2.1575 -2.1575 1.0070 1.0070 1.0153 1.0171 2.3566 2.3566 2.3700 2.3711 2.8776 2.8776 2.9215 2.9215 7.9659 7.9659 8.1581 8.1624 8.4844 8.4844 11.7621 11.7621 k = 0.3190 0.2973 0.2785 ( 3414 PWs) bands (ev): -24.3197 -24.3197 -19.0487 -19.0487 -14.7684 -14.7684 -14.7160 -14.7160 -8.5488 -8.5488 -7.9926 -7.9926 -7.7621 -7.7621 -7.7015 -7.7015 -2.4426 -2.4426 -2.2163 -2.2154 -2.1810 -2.1810 1.0218 1.0218 1.0298 1.0316 2.3453 2.3453 2.3586 2.3598 2.8465 2.8465 2.9129 2.9129 8.0318 8.0318 8.2268 8.2312 8.5277 8.5277 11.6916 11.6916 k = 0.3103 0.2893 0.2709 ( 3414 PWs) bands (ev): -24.3200 -24.3200 -19.0542 -19.0542 -14.7639 -14.7639 -14.7116 -14.7115 -8.5253 -8.5253 -7.9891 -7.9891 -7.7600 -7.7600 -7.6958 -7.6958 -2.4716 -2.4716 -2.2476 -2.2467 -2.2052 -2.2052 1.0372 1.0372 1.0449 1.0467 2.3339 2.3339 2.3473 2.3485 2.8157 2.8157 2.9041 2.9041 8.0990 8.0990 8.2971 8.3017 8.5714 8.5714 11.6187 11.6187 k = 0.3017 0.2813 0.2634 ( 3420 PWs) bands (ev): -24.3204 -24.3204 -19.0598 -19.0598 -14.7593 -14.7593 -14.7070 -14.7070 -8.5010 -8.5010 -7.9855 -7.9855 -7.7579 -7.7579 -7.6902 -7.6902 -2.5012 -2.5012 -2.2794 -2.2785 -2.2299 -2.2299 1.0531 1.0531 1.0605 1.0623 2.3226 2.3226 2.3361 2.3372 2.7856 2.7856 2.8952 2.8952 8.1673 8.1673 8.3689 8.3736 8.6152 8.6152 11.5441 11.5441 k = 0.2931 0.2732 0.2559 ( 3420 PWs) bands (ev): -24.3207 -24.3207 -19.0655 -19.0655 -14.7546 -14.7546 -14.7023 -14.7023 -8.4759 -8.4759 -7.9818 -7.9818 -7.7558 -7.7558 -7.6847 -7.6847 -2.5315 -2.5315 -2.3115 -2.3106 -2.2551 -2.2551 1.0696 1.0696 1.0766 1.0784 2.3114 2.3114 2.3249 2.3261 2.7563 2.7563 2.8861 2.8861 8.2364 8.2364 8.4420 8.4468 8.6590 8.6590 11.4684 11.4684 k = 0.2845 0.2652 0.2484 ( 3414 PWs) bands (ev): -24.3210 -24.3210 -19.0712 -19.0712 -14.7498 -14.7498 -14.6975 -14.6975 -8.4502 -8.4502 -7.9781 -7.9781 -7.7537 -7.7537 -7.6792 -7.6792 -2.5622 -2.5622 -2.3440 -2.3431 -2.2809 -2.2809 1.0864 1.0864 1.0932 1.0950 2.3003 2.3003 2.3138 2.3150 2.7278 2.7278 2.8769 2.8769 8.3061 8.3061 8.5161 8.5210 8.7027 8.7027 11.3923 11.3923 k = 0.2759 0.2572 0.2408 ( 3411 PWs) bands (ev): -24.3214 -24.3214 -19.0770 -19.0770 -14.7449 -14.7449 -14.6927 -14.6927 -8.4240 -8.4240 -7.9744 -7.9744 -7.7516 -7.7515 -7.6739 -7.6739 -2.5933 -2.5933 -2.3767 -2.3758 -2.3072 -2.3072 1.1038 1.1038 1.1102 1.1120 2.2893 2.2893 2.3029 2.3041 2.7004 2.7004 2.8676 2.8676 8.3760 8.3760 8.5912 8.5962 8.7461 8.7461 11.3162 11.3162 k = 0.2672 0.2491 0.2333 ( 3411 PWs) bands (ev): -24.3217 -24.3217 -19.0829 -19.0829 -14.7400 -14.7400 -14.6878 -14.6878 -8.3973 -8.3973 -7.9705 -7.9705 -7.7494 -7.7494 -7.6687 -7.6687 -2.6248 -2.6248 -2.4095 -2.4086 -2.3339 -2.3339 1.1215 1.1215 1.1276 1.1294 2.2784 2.2784 2.2921 2.2934 2.6740 2.6740 2.8583 2.8583 8.4456 8.4456 8.6669 8.6720 8.7893 8.7893 11.2406 11.2406 k = 0.2586 0.2411 0.2258 ( 3435 PWs) bands (ev): -24.3221 -24.3221 -19.0887 -19.0887 -14.7350 -14.7350 -14.6829 -14.6829 -8.3702 -8.3702 -7.9666 -7.9666 -7.7474 -7.7474 -7.6636 -7.6636 -2.6564 -2.6564 -2.4423 -2.4414 -2.3611 -2.3611 1.1395 1.1395 1.1454 1.1471 2.2678 2.2678 2.2816 2.2828 2.6487 2.6487 2.8489 2.8489 8.5145 8.5145 8.7431 8.7482 8.8321 8.8321 11.1661 11.1661 k = 0.2500 0.2330 0.2183 ( 3435 PWs) bands (ev): -24.3225 -24.3225 -19.0946 -19.0946 -14.7300 -14.7300 -14.6779 -14.6779 -8.3429 -8.3429 -7.9625 -7.9625 -7.7453 -7.7453 -7.6586 -7.6586 -2.6881 -2.6881 -2.4750 -2.4742 -2.3886 -2.3886 1.1578 1.1578 1.1634 1.1652 2.2573 2.2573 2.2712 2.2724 2.6247 2.6247 2.8395 2.8395 8.5821 8.5821 8.8196 8.8248 8.8749 8.8749 11.0931 11.0931 k = 0.2414 0.2250 0.2107 ( 3447 PWs) bands (ev): -24.3228 -24.3228 -19.1004 -19.1004 -14.7250 -14.7250 -14.6730 -14.6730 -8.3155 -8.3155 -7.9583 -7.9583 -7.7433 -7.7433 -7.6537 -7.6537 -2.7198 -2.7198 -2.5076 -2.5067 -2.4164 -2.4164 1.1764 1.1764 1.1817 1.1834 2.2471 2.2471 2.2611 2.2623 2.6020 2.6020 2.8301 2.8301 8.6476 8.6476 8.8962 8.9014 8.9180 8.9180 11.0219 11.0219 k = 0.2328 0.2170 0.2032 ( 3441 PWs) bands (ev): -24.3232 -24.3232 -19.1062 -19.1062 -14.7200 -14.7200 -14.6680 -14.6680 -8.2881 -8.2881 -7.9539 -7.9539 -7.7413 -7.7413 -7.6489 -7.6489 -2.7513 -2.7513 -2.5398 -2.5390 -2.4445 -2.4445 1.1952 1.1952 1.2002 1.2019 2.2372 2.2372 2.2513 2.2525 2.5806 2.5806 2.8208 2.8208 8.7099 8.7099 8.9619 8.9619 8.9727 8.9780 10.9529 10.9529 k = 0.2241 0.2089 0.1957 ( 3453 PWs) bands (ev): -24.3236 -24.3236 -19.1119 -19.1119 -14.7150 -14.7150 -14.6630 -14.6630 -8.2610 -8.2610 -7.9492 -7.9491 -7.7394 -7.7394 -7.6442 -7.6442 -2.7827 -2.7827 -2.5717 -2.5709 -2.4728 -2.4728 1.2141 1.2141 1.2189 1.2205 2.2275 2.2275 2.2417 2.2429 2.5606 2.5606 2.8116 2.8116 8.7679 8.7679 9.0073 9.0073 9.0489 9.0542 10.8866 10.8866 k = 0.2155 0.2009 0.1881 ( 3446 PWs) bands (ev): -24.3239 -24.3239 -19.1175 -19.1175 -14.7100 -14.7100 -14.6581 -14.6581 -8.2342 -8.2342 -7.9441 -7.9441 -7.7375 -7.7374 -7.6395 -7.6395 -2.8137 -2.8137 -2.6031 -2.6024 -2.5013 -2.5013 1.2331 1.2331 1.2377 1.2393 2.2181 2.2181 2.2324 2.2336 2.5419 2.5419 2.8025 2.8025 8.8202 8.8202 9.0553 9.0553 9.1247 9.1300 10.8233 10.8233 k = 0.2069 0.1929 0.1806 ( 3446 PWs) bands (ev): -24.3243 -24.3243 -19.1231 -19.1231 -14.7051 -14.7051 -14.6532 -14.6532 -8.2081 -8.2081 -7.9385 -7.9385 -7.7356 -7.7356 -7.6348 -7.6348 -2.8444 -2.8444 -2.6341 -2.6333 -2.5298 -2.5298 1.2521 1.2521 1.2565 1.2580 2.2090 2.2090 2.2234 2.2246 2.5246 2.5246 2.7934 2.7934 8.8659 8.8659 9.1063 9.1063 9.1998 9.2051 10.7633 10.7633 k = 0.1983 0.1848 0.1731 ( 3440 PWs) bands (ev): -24.3246 -24.3246 -19.1286 -19.1286 -14.7002 -14.7002 -14.6484 -14.6483 -8.1829 -8.1829 -7.9324 -7.9324 -7.7338 -7.7338 -7.6301 -7.6301 -2.8745 -2.8745 -2.6643 -2.6636 -2.5582 -2.5582 1.2711 1.2711 1.2753 1.2767 2.2001 2.2001 2.2147 2.2159 2.5086 2.5086 2.7846 2.7846 8.9043 8.9043 9.1605 9.1605 9.2740 9.2793 10.7069 10.7069 k = 0.1897 0.1768 0.1656 ( 3440 PWs) bands (ev): -24.3250 -24.3250 -19.1339 -19.1339 -14.6954 -14.6954 -14.6436 -14.6436 -8.1588 -8.1588 -7.9257 -7.9257 -7.7321 -7.7321 -7.6254 -7.6254 -2.9041 -2.9041 -2.6939 -2.6933 -2.5866 -2.5866 1.2900 1.2900 1.2940 1.2954 2.1916 2.1916 2.2063 2.2075 2.4939 2.4939 2.7759 2.7759 8.9356 8.9356 9.2174 9.2174 9.3471 9.3524 10.6543 10.6543 k = 0.1810 0.1688 0.1580 ( 3428 PWs) bands (ev): -24.3253 -24.3253 -19.1391 -19.1391 -14.6906 -14.6906 -14.6389 -14.6389 -8.1362 -8.1362 -7.9181 -7.9181 -7.7304 -7.7304 -7.6205 -7.6205 -2.9331 -2.9331 -2.7228 -2.7221 -2.6148 -2.6148 1.3088 1.3088 1.3126 1.3139 2.1834 2.1834 2.1982 2.1994 2.4805 2.4805 2.7675 2.7675 8.9604 8.9604 9.2762 9.2762 9.4189 9.4242 10.6058 10.6058 k = 0.1724 0.1607 0.1505 ( 3425 PWs) bands (ev): -24.3257 -24.3257 -19.1441 -19.1441 -14.6860 -14.6860 -14.6343 -14.6343 -8.1153 -8.1153 -7.9096 -7.9096 -7.7288 -7.7288 -7.6154 -7.6154 -2.9613 -2.9613 -2.7508 -2.7501 -2.6427 -2.6427 1.3273 1.3273 1.3309 1.3322 2.1756 2.1756 2.1905 2.1917 2.4684 2.4684 2.7592 2.7592 8.9794 8.9794 9.3358 9.3358 9.4893 9.4945 10.5615 10.5615 k = 0.1638 0.1527 0.1430 ( 3425 PWs) bands (ev): -24.3260 -24.3260 -19.1490 -19.1490 -14.6815 -14.6815 -14.6299 -14.6299 -8.0963 -8.0963 -7.9002 -7.9002 -7.7273 -7.7272 -7.6101 -7.6101 -2.9888 -2.9888 -2.7778 -2.7772 -2.6703 -2.6703 1.3455 1.3455 1.3490 1.3502 2.1680 2.1680 2.1831 2.1842 2.4575 2.4575 2.7512 2.7512 8.9931 8.9931 9.3955 9.3955 9.5579 9.5630 10.5214 10.5214 k = 0.1552 0.1447 0.1355 ( 3419 PWs) bands (ev): -24.3263 -24.3263 -19.1537 -19.1537 -14.6772 -14.6772 -14.6255 -14.6255 -8.0795 -8.0795 -7.8897 -7.8897 -7.7258 -7.7258 -7.6044 -7.6044 -3.0154 -3.0154 -2.8039 -2.8033 -2.6973 -2.6973 1.3634 1.3634 1.3667 1.3679 2.1608 2.1608 2.1760 2.1771 2.4476 2.4476 2.7435 2.7435 9.0021 9.0021 9.4546 9.4546 9.6246 9.6296 10.4856 10.4856 k = 0.1466 0.1366 0.1279 ( 3419 PWs) bands (ev): -24.3267 -24.3267 -19.1583 -19.1583 -14.6729 -14.6729 -14.6213 -14.6213 -8.0648 -8.0648 -7.8785 -7.8785 -7.7244 -7.7244 -7.5984 -7.5984 -3.0410 -3.0410 -2.8289 -2.8284 -2.7237 -2.7237 1.3809 1.3809 1.3841 1.3851 2.1540 2.1540 2.1692 2.1704 2.4389 2.4389 2.7361 2.7361 9.0071 9.0071 9.5125 9.5125 9.6892 9.6941 10.4541 10.4541 k = 0.1379 0.1286 0.1204 ( 3425 PWs) bands (ev): -24.3270 -24.3270 -19.1626 -19.1626 -14.6689 -14.6689 -14.6173 -14.6173 -8.0522 -8.0522 -7.8666 -7.8666 -7.7231 -7.7231 -7.5918 -7.5918 -3.0656 -3.0656 -2.8529 -2.8524 -2.7495 -2.7495 1.3978 1.3978 1.4009 1.4019 2.1474 2.1474 2.1628 2.1639 2.4312 2.4312 2.7290 2.7290 9.0084 9.0084 9.5686 9.5686 9.7514 9.7562 10.4266 10.4266 k = 0.1293 0.1205 0.1129 ( 3431 PWs) bands (ev): -24.3273 -24.3273 -19.1668 -19.1668 -14.6650 -14.6650 -14.6135 -14.6135 -8.0416 -8.0416 -7.8544 -7.8544 -7.7219 -7.7219 -7.5848 -7.5848 -3.0892 -3.0892 -2.8757 -2.8752 -2.7744 -2.7744 1.4142 1.4142 1.4172 1.4181 2.1413 2.1413 2.1567 2.1578 2.4244 2.4244 2.7222 2.7222 9.0065 9.0065 9.6227 9.6227 9.8111 9.8158 10.4030 10.4030 k = 0.1207 0.1125 0.1054 ( 3431 PWs) bands (ev): -24.3275 -24.3275 -19.1707 -19.1707 -14.6613 -14.6613 -14.6098 -14.6098 -8.0328 -8.0328 -7.8422 -7.8422 -7.7207 -7.7207 -7.5773 -7.5773 -3.1116 -3.1116 -2.8972 -2.8968 -2.7984 -2.7984 1.4300 1.4300 1.4328 1.4336 2.1354 2.1354 2.1510 2.1520 2.4186 2.4186 2.7157 2.7157 9.0020 9.0020 9.6744 9.6744 9.8682 9.8727 10.3830 10.3830 k = 0.1121 0.1045 0.0978 ( 3431 PWs) bands (ev): -24.3278 -24.3278 -19.1744 -19.1744 -14.6578 -14.6578 -14.6063 -14.6063 -8.0254 -8.0254 -7.8304 -7.8304 -7.7197 -7.7197 -7.5692 -7.5692 -3.1328 -3.1328 -2.9175 -2.9171 -2.8213 -2.8213 1.4450 1.4450 1.4478 1.4485 2.1299 2.1299 2.1456 2.1466 2.4135 2.4135 2.7097 2.7097 8.9954 8.9954 9.7234 9.7234 9.9223 9.9266 10.3665 10.3665 k = 0.1034 0.0964 0.0903 ( 3431 PWs) bands (ev): -24.3280 -24.3280 -19.1778 -19.1778 -14.6545 -14.6545 -14.6031 -14.6031 -8.0193 -8.0193 -7.8192 -7.8192 -7.7187 -7.7187 -7.5607 -7.5607 -3.1527 -3.1527 -2.9365 -2.9361 -2.8430 -2.8430 1.4593 1.4593 1.4619 1.4626 2.1248 2.1248 2.1406 2.1416 2.4091 2.4091 2.7040 2.7040 8.9872 8.9872 9.7693 9.7693 9.9733 9.9774 10.3530 10.3530 k = 0.0948 0.0884 0.0828 ( 3437 PWs) bands (ev): -24.3283 -24.3283 -19.1810 -19.1810 -14.6514 -14.6514 -14.6000 -14.6000 -8.0143 -8.0143 -7.8089 -7.8089 -7.7178 -7.7178 -7.5519 -7.5519 -3.1714 -3.1713 -2.9541 -2.9537 -2.8635 -2.8635 1.4727 1.4727 1.4753 1.4759 2.1201 2.1201 2.1360 2.1368 2.4055 2.4055 2.6987 2.6987 8.9777 8.9777 9.8120 9.8120 10.0211 10.0249 10.3423 10.3423 k = 0.0862 0.0804 0.0753 ( 3440 PWs) bands (ev): -24.3285 -24.3285 -19.1840 -19.1840 -14.6486 -14.6486 -14.5972 -14.5972 -8.0101 -8.0101 -7.7996 -7.7996 -7.7169 -7.7169 -7.5428 -7.5428 -3.1886 -3.1886 -2.9703 -2.9700 -2.8826 -2.8826 1.4853 1.4853 1.4878 1.4883 2.1157 2.1157 2.1317 2.1325 2.4023 2.4023 2.6938 2.6938 8.9675 8.9675 9.8512 9.8512 10.0653 10.0690 10.3341 10.3341 k = 0.0776 0.0723 0.0677 ( 3440 PWs) bands (ev): -24.3287 -24.3287 -19.1866 -19.1866 -14.6460 -14.6460 -14.5946 -14.5946 -8.0066 -8.0066 -7.7915 -7.7915 -7.7162 -7.7162 -7.5337 -7.5337 -3.2044 -3.2044 -2.9851 -2.9848 -2.9002 -2.9002 1.4968 1.4968 1.4992 1.4997 2.1117 2.1117 2.1278 2.1285 2.3998 2.3998 2.6894 2.6894 8.9570 8.9570 9.8868 9.8868 10.1060 10.1093 10.3280 10.3280 k = 0.0690 0.0643 0.0602 ( 3440 PWs) bands (ev): -24.3289 -24.3289 -19.1891 -19.1891 -14.6436 -14.6436 -14.5923 -14.5923 -8.0038 -8.0038 -7.7844 -7.7844 -7.7155 -7.7155 -7.5249 -7.5249 -3.2187 -3.2187 -2.9984 -2.9981 -2.9162 -2.9162 1.5073 1.5073 1.5097 1.5101 2.1081 2.1081 2.1243 2.1249 2.3976 2.3976 2.6854 2.6854 8.9466 8.9466 9.9186 9.9186 10.1429 10.1459 10.3238 10.3238 k = 0.0603 0.0563 0.0527 ( 3440 PWs) bands (ev): -24.3290 -24.3290 -19.1912 -19.1912 -14.6415 -14.6415 -14.5902 -14.5902 -8.0014 -8.0014 -7.7783 -7.7783 -7.7149 -7.7149 -7.5164 -7.5164 -3.2314 -3.2314 -3.0102 -3.0100 -2.9306 -2.9306 1.5168 1.5168 1.5191 1.5195 2.1049 2.1049 2.1211 2.1217 2.3959 2.3959 2.6818 2.6818 8.9366 8.9366 9.9465 9.9465 10.1758 10.1785 10.3212 10.3212 k = 0.0517 0.0482 0.0452 ( 3437 PWs) bands (ev): -24.3292 -24.3292 -19.1931 -19.1931 -14.6397 -14.6397 -14.5884 -14.5884 -7.9995 -7.9995 -7.7733 -7.7733 -7.7144 -7.7144 -7.5085 -7.5085 -3.2426 -3.2426 -3.0205 -3.0203 -2.9432 -2.9432 1.5251 1.5251 1.5274 1.5277 2.1021 2.1021 2.1184 2.1189 2.3946 2.3946 2.6787 2.6787 8.9274 8.9274 9.9704 9.9704 10.2046 10.2070 10.3198 10.3198 k = 0.0431 0.0402 0.0376 ( 3443 PWs) bands (ev): -24.3293 -24.3293 -19.1947 -19.1947 -14.6382 -14.6382 -14.5869 -14.5869 -7.9980 -7.9980 -7.7692 -7.7692 -7.7140 -7.7140 -7.5015 -7.5015 -3.2521 -3.2521 -3.0293 -3.0291 -2.9540 -2.9540 1.5322 1.5322 1.5345 1.5347 2.0997 2.0997 2.1161 2.1165 2.3935 2.3935 2.6760 2.6760 8.9192 8.9192 9.9904 9.9904 10.2293 10.2313 10.3194 10.3194 k = 0.0345 0.0321 0.0301 ( 3443 PWs) bands (ev): -24.3294 -24.3294 -19.1960 -19.1960 -14.6369 -14.6369 -14.5856 -14.5856 -7.9968 -7.9968 -7.7659 -7.7659 -7.7136 -7.7136 -7.4955 -7.4955 -3.2600 -3.2600 -3.0364 -3.0363 -2.9629 -2.9629 1.5381 1.5381 1.5403 1.5405 2.0977 2.0977 2.1142 2.1146 2.3927 2.3927 2.6739 2.6739 8.9122 8.9122 10.0065 10.0065 10.2496 10.2513 10.3197 10.3197 k = 0.0259 0.0241 0.0226 ( 3455 PWs) bands (ev): -24.3295 -24.3295 -19.1970 -19.1970 -14.6359 -14.6359 -14.5846 -14.5846 -7.9959 -7.9959 -7.7635 -7.7635 -7.7134 -7.7134 -7.4907 -7.4907 -3.2661 -3.2661 -3.0420 -3.0419 -2.9699 -2.9699 1.5426 1.5426 1.5449 1.5450 2.0962 2.0962 2.1127 2.1130 2.3921 2.3921 2.6722 2.6722 8.9065 8.9065 10.0188 10.0188 10.2656 10.2668 10.3202 10.3202 k = 0.0172 0.0161 0.0151 ( 3443 PWs) bands (ev): -24.3295 -24.3295 -19.1978 -19.1978 -14.6352 -14.6352 -14.5839 -14.5839 -7.9953 -7.9953 -7.7617 -7.7617 -7.7132 -7.7132 -7.4871 -7.4871 -3.2705 -3.2705 -3.0460 -3.0460 -2.9749 -2.9749 1.5460 1.5460 1.5482 1.5483 2.0951 2.0951 2.1117 2.1119 2.3917 2.3917 2.6709 2.6709 8.9024 8.9024 10.0276 10.0276 10.2772 10.2780 10.3209 10.3209 k = 0.0086 0.0080 0.0075 ( 3437 PWs) bands (ev): -24.3295 -24.3295 -19.1982 -19.1982 -14.6347 -14.6347 -14.5834 -14.5834 -7.9949 -7.9949 -7.7607 -7.7607 -7.7130 -7.7130 -7.4850 -7.4850 -3.2732 -3.2732 -3.0484 -3.0484 -2.9779 -2.9779 1.5480 1.5480 1.5502 1.5503 2.0944 2.0944 2.1111 2.1112 2.3915 2.3915 2.6702 2.6702 8.8999 8.8999 10.0328 10.0328 10.2842 10.2847 10.3213 10.3213 k = 0.0000 0.0000 0.0000 ( 3437 PWs) bands (ev): -24.3296 -24.3296 -19.1983 -19.1983 -14.6346 -14.6346 -14.5833 -14.5833 -7.9948 -7.9948 -7.7604 -7.7604 -7.7130 -7.7130 -7.4842 -7.4842 -3.2741 -3.2741 -3.0492 -3.0492 -2.9789 -2.9789 1.5486 1.5486 1.5509 1.5509 2.0942 2.0942 2.1109 2.1109 2.3914 2.3914 2.6700 2.6700 8.8990 8.8990 10.0345 10.0345 10.2867 10.2867 10.3215 10.3215 k = 0.0000 0.0000 0.0000 ( 3437 PWs) bands (ev): -24.3296 -24.3296 -19.1983 -19.1983 -14.6346 -14.6346 -14.5833 -14.5833 -7.9948 -7.9948 -7.7604 -7.7604 -7.7130 -7.7130 -7.4842 -7.4842 -3.2741 -3.2741 -3.0492 -3.0492 -2.9789 -2.9789 1.5486 1.5486 1.5509 1.5509 2.0942 2.0942 2.1109 2.1109 2.3914 2.3914 2.6700 2.6700 8.8990 8.8990 10.0345 10.0345 10.2867 10.2867 10.3215 10.3215 k = 0.0094-0.0007-0.0100 ( 3441 PWs) bands (ev): -24.3295 -24.3295 -19.1982 -19.1982 -14.6349 -14.6346 -14.5834 -14.5834 -7.9978 -7.9919 -7.7658 -7.7557 -7.7130 -7.7130 -7.4867 -7.4822 -3.2934 -3.2552 -3.0549 -3.0519 -2.9905 -2.9538 1.5481 1.5483 1.5506 1.5506 2.0908 2.0942 2.1093 2.1096 2.3916 2.3958 2.6694 2.6697 8.8993 8.9028 10.0306 10.0367 10.2851 10.2852 10.3195 10.3249 k = 0.0188-0.0013-0.0201 ( 3445 PWs) bands (ev): -24.3295 -24.3295 -19.1979 -19.1978 -14.6354 -14.6348 -14.5839 -14.5839 -8.0010 -7.9892 -7.7718 -7.7518 -7.7130 -7.7129 -7.4896 -7.4807 -3.3127 -3.2372 -3.0725 -3.0563 -2.9850 -2.9225 1.5467 1.5472 1.5495 1.5497 2.0827 2.0901 2.1057 2.1073 2.3964 2.4043 2.6681 2.6687 8.9034 8.9105 10.0250 10.0372 10.2799 10.2811 10.3190 10.3292 k = 0.0282-0.0020-0.0301 ( 3449 PWs) bands (ev): -24.3295 -24.3295 -19.1974 -19.1972 -14.6363 -14.6354 -14.5846 -14.5845 -8.0043 -7.9868 -7.7783 -7.7487 -7.7129 -7.7128 -7.4928 -7.4797 -3.3317 -3.2204 -3.0949 -3.0596 -2.9690 -2.8878 1.5444 1.5453 1.5477 1.5481 2.0693 2.0794 2.1033 2.1056 2.4050 2.4161 2.6660 2.6668 8.9114 8.9221 10.0174 10.0361 10.2716 10.2748 10.3199 10.3342 k = 0.0375-0.0026-0.0402 ( 3441 PWs) bands (ev): -24.3294 -24.3294 -19.1966 -19.1964 -14.6375 -14.6362 -14.5856 -14.5854 -8.0077 -7.9846 -7.7853 -7.7465 -7.7130 -7.7126 -7.4962 -7.4791 -3.3498 -3.2048 -3.1179 -3.0613 -2.9470 -2.8508 1.5410 1.5425 1.5452 1.5461 2.0517 2.0633 2.1021 2.1045 2.4166 2.4302 2.6632 2.6643 8.9229 8.9376 10.0077 10.0333 10.2604 10.2666 10.3219 10.3401 k = 0.0469-0.0033-0.0502 ( 3437 PWs) bands (ev): -24.3293 -24.3293 -19.1956 -19.1953 -14.6389 -14.6373 -14.5869 -14.5865 -8.0111 -7.9827 -7.7927 -7.7452 -7.7131 -7.7124 -7.4999 -7.4792 -3.3670 -3.1906 -3.1398 -3.0612 -2.9205 -2.8120 1.5362 1.5383 1.5421 1.5435 2.0312 2.0436 2.1013 2.1038 2.4303 2.4458 2.6598 2.6611 8.9379 8.9568 9.9958 10.0287 10.2466 10.2566 10.3250 10.3468 k = 0.0563-0.0040-0.0603 ( 3437 PWs) bands (ev): -24.3292 -24.3292 -19.1943 -19.1941 -14.6407 -14.6387 -14.5884 -14.5878 -8.0146 -7.9812 -7.8003 -7.7447 -7.7135 -7.7124 -7.5037 -7.4798 -3.3828 -3.1778 -3.1597 -3.0591 -2.8904 -2.7717 1.5299 1.5325 1.5387 1.5404 2.0090 2.0218 2.1007 2.1033 2.4453 2.4623 2.6557 2.6573 8.9560 8.9795 9.9814 10.0222 10.2304 10.2449 10.3291 10.3546 k = 0.0657-0.0046-0.0703 ( 3441 PWs) bands (ev): -24.3290 -24.3290 -19.1929 -19.1926 -14.6429 -14.6404 -14.5903 -14.5892 -8.0182 -7.9800 -7.8081 -7.7451 -7.7141 -7.7124 -7.5076 -7.4809 -3.3972 -3.1797 -3.1642 -3.0552 -2.8573 -2.7300 1.5216 1.5248 1.5348 1.5368 1.9861 1.9989 2.1001 2.1027 2.4611 2.4793 2.6511 2.6530 8.9768 9.0055 9.9643 10.0138 10.2120 10.2316 10.3345 10.3635 k = 0.0751-0.0053-0.0804 ( 3435 PWs) bands (ev): -24.3289 -24.3289 -19.1912 -19.1908 -14.6453 -14.6424 -14.5923 -14.5907 -8.0218 -7.9794 -7.8160 -7.7464 -7.7150 -7.7124 -7.5114 -7.4826 -3.4100 -3.1959 -3.1531 -3.0495 -2.8216 -2.6872 1.5112 1.5149 1.5306 1.5328 1.9632 1.9759 2.0994 2.1023 2.4774 2.4965 2.6460 2.6482 8.9999 9.0345 9.9445 10.0033 10.1916 10.2169 10.3413 10.3737 k = 0.0845-0.0059-0.0904 ( 3435 PWs) bands (ev): -24.3287 -24.3287 -19.1893 -19.1889 -14.6482 -14.6446 -14.5945 -14.5924 -8.0255 -7.9793 -7.8240 -7.7487 -7.7162 -7.7126 -7.5152 -7.4848 -3.4210 -3.2106 -3.1419 -3.0420 -2.7839 -2.6434 1.4983 1.5026 1.5259 1.5282 1.9410 1.9534 2.0988 2.1018 2.4938 2.5136 2.6406 2.6431 9.0247 9.0661 9.9217 9.9909 10.1693 10.2009 10.3495 10.3852 k = 0.0939-0.0066-0.1005 ( 3427 PWs) bands (ev): -24.3285 -24.3285 -19.1872 -19.1868 -14.6514 -14.6471 -14.5970 -14.5941 -8.0291 -7.9798 -7.8318 -7.7521 -7.7175 -7.7129 -7.5190 -7.4874 -3.4304 -3.2234 -3.1308 -3.0327 -2.7443 -2.5988 1.4826 1.4876 1.5207 1.5232 1.9201 1.9321 2.0981 2.1013 2.5101 2.5306 2.6350 2.6377 9.0507 9.0999 9.8961 9.9767 10.1452 10.1837 10.3595 10.3982 k = 0.1032-0.0073-0.1105 ( 3433 PWs) bands (ev): -24.3283 -24.3283 -19.1849 -19.1844 -14.6550 -14.6500 -14.5996 -14.5960 -8.0329 -7.9811 -7.8395 -7.7567 -7.7189 -7.7132 -7.5226 -7.4906 -3.4380 -3.2344 -3.1195 -3.0218 -2.7034 -2.5535 1.4640 1.4696 1.5150 1.5177 1.9012 1.9127 2.0974 2.1007 2.5264 2.5474 2.6292 2.6322 9.0770 9.1354 9.8677 9.9610 10.1193 10.1652 10.3711 10.4127 k = 0.1126-0.0079-0.1206 ( 3441 PWs) bands (ev): -24.3281 -24.3281 -19.1824 -19.1819 -14.6589 -14.6531 -14.6024 -14.5978 -8.0367 -7.9832 -7.8470 -7.7626 -7.7202 -7.7137 -7.5262 -7.4941 -3.4438 -3.2437 -3.1078 -3.0093 -2.6613 -2.5077 1.4423 1.4485 1.5089 1.5118 1.8844 1.8954 2.0967 2.1002 2.5425 2.5640 2.6233 2.6266 9.1028 9.1720 9.8366 9.9441 10.0919 10.1457 10.3847 10.4287 k = 0.1220-0.0086-0.1306 ( 3441 PWs) bands (ev): -24.3279 -24.3279 -19.1797 -19.1792 -14.6632 -14.6565 -14.6052 -14.5997 -8.0406 -7.9861 -7.8540 -7.7697 -7.7214 -7.7142 -7.5297 -7.4980 -3.4480 -3.2512 -3.0954 -2.9952 -2.6184 -2.4616 1.4177 1.4245 1.5022 1.5053 1.8702 1.8806 2.0960 2.0996 2.5584 2.5802 2.6175 2.6211 9.1270 9.2088 9.8033 9.9266 10.0631 10.1253 10.4002 10.4464 k = 0.1314-0.0092-0.1406 ( 3441 PWs) bands (ev): -24.3276 -24.3276 -19.1768 -19.1763 -14.6678 -14.6601 -14.6082 -14.6017 -8.0447 -7.9901 -7.8607 -7.7779 -7.7224 -7.7148 -7.5333 -7.5022 -3.4505 -3.2572 -3.0822 -2.9796 -2.5748 -2.4152 1.3904 1.3977 1.4951 1.4984 1.8584 1.8684 2.0953 2.0990 2.5741 2.5961 2.6119 2.6160 9.1484 9.2450 9.7681 9.9090 10.0328 10.1041 10.4179 10.4659 k = 0.1408-0.0099-0.1507 ( 3443 PWs) bands (ev): -24.3274 -24.3274 -19.1738 -19.1732 -14.6728 -14.6641 -14.6112 -14.6037 -8.0489 -7.9951 -7.8670 -7.7870 -7.7234 -7.7155 -7.5370 -7.5067 -3.4515 -3.2617 -3.0679 -2.9624 -2.5309 -2.3689 1.3606 1.3683 1.4875 1.4909 1.8491 1.8587 2.0946 2.0984 2.5893 2.6056 2.6092 2.6149 9.1657 9.2791 9.7316 9.8919 10.0015 10.0824 10.4378 10.4871 k = 0.1502-0.0106-0.1607 ( 3445 PWs) bands (ev): -24.3271 -24.3271 -19.1706 -19.1699 -14.6780 -14.6683 -14.6142 -14.6057 -8.0534 -8.0010 -7.8729 -7.7968 -7.7242 -7.7161 -7.5408 -7.5113 -3.4510 -3.2649 -3.0524 -2.9438 -2.4868 -2.3227 1.3287 1.3369 1.4794 1.4830 1.8422 1.8514 2.0938 2.0978 2.5996 2.6019 2.6095 2.6289 9.1776 9.3094 9.6950 9.8752 9.9697 10.0608 10.4602 10.5104 k = 0.1595-0.0112-0.1708 ( 3447 PWs) bands (ev): -24.3268 -24.3268 -19.1672 -19.1665 -14.6834 -14.6728 -14.6173 -14.6077 -8.0583 -8.0079 -7.8787 -7.8071 -7.7250 -7.7168 -7.5450 -7.5160 -3.4491 -3.2669 -3.0357 -2.9237 -2.4428 -2.2769 1.2953 1.3037 1.4709 1.4746 1.8374 1.8463 2.0932 2.0971 2.5957 2.5993 2.6222 2.6445 9.1827 9.3333 9.6598 9.8580 9.9391 10.0398 10.4851 10.5357 k = 0.1689-0.0119-0.1808 ( 3443 PWs) bands (ev): -24.3266 -24.3266 -19.1637 -19.1630 -14.6891 -14.6775 -14.6204 -14.6099 -8.0636 -8.0156 -7.8843 -7.8173 -7.7258 -7.7174 -7.5495 -7.5207 -3.4461 -3.2678 -3.0175 -2.9021 -2.3991 -2.2315 1.2608 1.2695 1.4618 1.4657 1.8345 1.8432 2.0925 2.0965 2.5913 2.5955 2.6373 2.6600 9.1803 9.3474 9.6281 9.8372 9.9130 10.0207 10.5129 10.5632 k = 0.1783-0.0125-0.1909 ( 3445 PWs) bands (ev): -24.3263 -24.3263 -19.1600 -19.1593 -14.6949 -14.6824 -14.6235 -14.6120 -8.0696 -8.0239 -7.8903 -7.8272 -7.7266 -7.7179 -7.5545 -7.5255 -3.4419 -3.2678 -2.9978 -2.8791 -2.3558 -2.1869 1.2256 1.2345 1.4523 1.4563 1.8333 1.8419 2.0918 2.0958 2.5873 2.5919 2.6526 2.6756 9.1697 9.3479 9.6021 9.8088 9.8953 10.0044 10.5437 10.5932 k = 0.1877-0.0132-0.2009 ( 3441 PWs) bands (ev): -24.3260 -24.3260 -19.1563 -19.1555 -14.7009 -14.6875 -14.6266 -14.6142 -8.0764 -8.0327 -7.8969 -7.8362 -7.7275 -7.7184 -7.5599 -7.5301 -3.4368 -3.2670 -2.9766 -2.8546 -2.3133 -2.1431 1.1903 1.1992 1.4424 1.4465 1.8338 1.8422 2.0912 2.0951 2.5839 2.5888 2.6680 2.6912 9.1511 9.3326 9.5822 9.7721 9.8863 9.9925 10.5777 10.6258 k = 0.1971-0.0138-0.2110 ( 3437 PWs) bands (ev): -24.3257 -24.3257 -19.1524 -19.1516 -14.7069 -14.6928 -14.6298 -14.6165 -8.0841 -8.0417 -7.9044 -7.8440 -7.7284 -7.7188 -7.5658 -7.5348 -3.4308 -3.2656 -2.9538 -2.8288 -2.2715 -2.1004 1.1551 1.1642 1.4320 1.4363 1.8356 1.8439 2.0905 2.0944 2.5811 2.5862 2.6835 2.7068 9.1249 9.3027 9.5652 9.7295 9.8837 9.9857 10.6151 10.6610 k = 0.2065-0.0145-0.2210 ( 3429 PWs) bands (ev): -24.3254 -24.3254 -19.1484 -19.1476 -14.7131 -14.6982 -14.6329 -14.6188 -8.0930 -8.0509 -7.9127 -7.8504 -7.7294 -7.7190 -7.5721 -7.5394 -3.4241 -3.2636 -2.9295 -2.8016 -2.2309 -2.0589 1.1205 1.1296 1.4212 1.4257 1.8388 1.8470 2.0899 2.0937 2.5789 2.5842 2.6990 2.7225 9.0919 9.2620 9.5463 9.6826 9.8858 9.9839 10.6558 10.6991 k = 0.2159-0.0152-0.2311 ( 3425 PWs) bands (ev): -24.3251 -24.3251 -19.1443 -19.1435 -14.7192 -14.7037 -14.6360 -14.6212 -8.1029 -8.0602 -7.9218 -7.8554 -7.7305 -7.7192 -7.5787 -7.5440 -3.4167 -3.2611 -2.9036 -2.7731 -2.1915 -2.0188 1.0868 1.0960 1.4101 1.4147 1.8432 1.8513 2.0893 2.0930 2.5773 2.5828 2.7146 2.7382 9.0530 9.2137 9.5218 9.6322 9.8919 9.9861 10.6998 10.7399 k = 0.2252-0.0158-0.2411 ( 3419 PWs) bands (ev): -24.3248 -24.3248 -19.1401 -19.1393 -14.7254 -14.7093 -14.6391 -14.6236 -8.1139 -8.0697 -7.9313 -7.8593 -7.7317 -7.7192 -7.5856 -7.5487 -3.4089 -3.2583 -2.8763 -2.7434 -2.1535 -1.9804 1.0544 1.0635 1.3986 1.4033 1.8487 1.8567 2.0887 2.0922 2.5765 2.5822 2.7302 2.7539 9.0091 9.1604 9.4903 9.5788 9.9010 9.9909 10.7470 10.7836 k = 0.2346-0.0165-0.2512 ( 3415 PWs) bands (ev): -24.3245 -24.3245 -19.1359 -19.1351 -14.7316 -14.7149 -14.6423 -14.6262 -8.1257 -8.0796 -7.9407 -7.8623 -7.7329 -7.7192 -7.5928 -7.5535 -3.4006 -3.2551 -2.8476 -2.7126 -2.1171 -1.9436 1.0234 1.0325 1.3868 1.3917 1.8552 1.8631 2.0881 2.0914 2.5764 2.5823 2.7459 2.7696 8.9611 9.1035 9.4519 9.5229 9.9120 9.9970 10.7971 10.8299 k = 0.2440-0.0171-0.2612 ( 3415 PWs) bands (ev): -24.3242 -24.3242 -19.1317 -19.1309 -14.7377 -14.7206 -14.6454 -14.6287 -8.1382 -8.0900 -7.9497 -7.8646 -7.7341 -7.7192 -7.6001 -7.5584 -3.3920 -3.2518 -2.8175 -2.6807 -2.0825 -1.9088 0.9941 1.0031 1.3747 1.3797 1.8628 1.8706 2.0876 2.0906 2.5771 2.5831 2.7615 2.7854 8.9097 9.0440 9.4073 9.4645 9.9237 10.0034 10.8498 10.8787 k = 0.2534-0.0178-0.2712 ( 3417 PWs) bands (ev): -24.3239 -24.3239 -19.1274 -19.1266 -14.7437 -14.7262 -14.6485 -14.6314 -8.1513 -8.1011 -7.9580 -7.8666 -7.7354 -7.7191 -7.6074 -7.5634 -3.3832 -3.2482 -2.7863 -2.6478 -2.0498 -1.8761 0.9668 0.9757 1.3623 1.3675 1.8713 1.8791 2.0870 2.0896 2.5785 2.5847 2.7771 2.8010 8.8556 8.9827 9.3576 9.4039 9.9352 10.0093 10.9047 10.9295 k = 0.2628-0.0185-0.2813 ( 3415 PWs) bands (ev): -24.3236 -24.3236 -19.1231 -19.1223 -14.7496 -14.7317 -14.6516 -14.6341 -8.1647 -8.1129 -7.9655 -7.8683 -7.7367 -7.7189 -7.6148 -7.5686 -3.3743 -3.2446 -2.7540 -2.6141 -2.0192 -1.8456 0.9416 0.9504 1.3498 1.3551 1.8808 1.8884 2.0864 2.0887 2.5808 2.5870 2.7927 2.8166 8.7995 8.9201 9.3037 9.3414 9.9459 10.0143 10.9612 10.9822 k = 0.2722-0.0191-0.2913 ( 3423 PWs) bands (ev): -24.3233 -24.3233 -19.1188 -19.1180 -14.7554 -14.7372 -14.6548 -14.6369 -8.1782 -8.1255 -7.9721 -7.8700 -7.7380 -7.7187 -7.6221 -7.5739 -3.3652 -3.2409 -2.7207 -2.5797 -1.9908 -1.8174 0.9187 0.9273 1.3370 1.3425 1.8911 1.8986 2.0858 2.0877 2.5839 2.5902 2.8081 2.8320 8.7418 8.8566 9.2463 9.2772 9.9552 10.0182 11.0190 11.0361 k = 0.2816-0.0198-0.3014 ( 3425 PWs) bands (ev): -24.3230 -24.3230 -19.1145 -19.1137 -14.7610 -14.7427 -14.6579 -14.6398 -8.1918 -8.1386 -7.9777 -7.8716 -7.7393 -7.7185 -7.6293 -7.5794 -3.3561 -3.2371 -2.6867 -2.5446 -1.9647 -1.7917 0.8981 0.9066 1.3242 1.3299 1.9022 1.9096 2.0853 2.0867 2.5879 2.5943 2.8233 2.8472 8.6831 8.7925 9.1861 9.2117 9.9631 10.0209 11.0774 11.0910 k = 0.2909-0.0204-0.3114 ( 3429 PWs) bands (ev): -24.3228 -24.3228 -19.1102 -19.1094 -14.7664 -14.7479 -14.6610 -14.6427 -8.2054 -8.1521 -7.9826 -7.8732 -7.7406 -7.7183 -7.6364 -7.5849 -3.3470 -3.2334 -2.6520 -2.5091 -1.9410 -1.7685 0.8800 0.8883 1.3113 1.3171 1.9141 1.9213 2.0848 2.0858 2.5927 2.5991 2.8382 2.8621 8.6236 8.7281 9.1238 9.1450 9.9693 10.0223 11.1361 11.1464 k = 0.3003-0.0211-0.3215 ( 3425 PWs) bands (ev): -24.3225 -24.3225 -19.1060 -19.1052 -14.7716 -14.7531 -14.6640 -14.6456 -8.2188 -8.1660 -7.9866 -7.8750 -7.7418 -7.7181 -7.6431 -7.5906 -3.3379 -3.2297 -2.6168 -2.4732 -1.9197 -1.7479 0.8643 0.8725 1.2983 1.3043 1.9267 1.9337 2.0843 2.0851 2.5984 2.6049 2.8528 2.8766 8.5639 8.6638 9.0598 9.0777 9.9741 10.0226 11.1944 11.2017 k = 0.3097-0.0218-0.3315 ( 3427 PWs) bands (ev): -24.3223 -24.3223 -19.1018 -19.1010 -14.7766 -14.7581 -14.6671 -14.6486 -8.2319 -8.1801 -7.9899 -7.8771 -7.7431 -7.7179 -7.6496 -7.5964 -3.3290 -3.2261 -2.5813 -2.4372 -1.9009 -1.7298 0.8512 0.8592 1.2853 1.2914 1.9397 1.9464 2.0836 2.0848 2.6050 2.6114 2.8669 2.8905 8.5043 8.5998 8.9946 9.0099 9.9773 10.0217 11.2520 11.2566 k = 0.3191-0.0224-0.3416 ( 3429 PWs) bands (ev): -24.3220 -24.3220 -19.0977 -19.0970 -14.7813 -14.7629 -14.6700 -14.6517 -8.2448 -8.1942 -7.9926 -7.8793 -7.7443 -7.7177 -7.6558 -7.6022 -3.3201 -3.2225 -2.5456 -2.4010 -1.8847 -1.7144 0.8405 0.8483 1.2724 1.2786 1.9530 1.9594 2.0831 2.0851 2.6125 2.6189 2.8804 2.9039 8.4451 8.5364 8.9288 8.9420 9.9793 10.0199 11.3084 11.3106 k = 0.3285-0.0231-0.3516 ( 3427 PWs) bands (ev): -24.3218 -24.3218 -19.0937 -19.0930 -14.7858 -14.7676 -14.6730 -14.6547 -8.2572 -8.2082 -7.9948 -7.8819 -7.7454 -7.7175 -7.6616 -7.6080 -3.3114 -3.2191 -2.5098 -2.3650 -1.8710 -1.7016 0.8322 0.8398 1.2595 1.2659 1.9663 1.9724 2.0830 2.0861 2.6209 2.6272 2.8933 2.9165 8.3867 8.4739 8.8628 8.8745 9.9801 10.0172 11.3631 11.3637 k = 0.3379-0.0237-0.3617 ( 3427 PWs) bands (ev): -24.3216 -24.3216 -19.0898 -19.0891 -14.7900 -14.7720 -14.6758 -14.6578 -8.2692 -8.2220 -7.9965 -7.8848 -7.7464 -7.7173 -7.6669 -7.6139 -3.3029 -3.2158 -2.4742 -2.3291 -1.8597 -1.6914 0.8262 0.8336 1.2468 1.2533 1.9791 1.9849 2.0836 2.0881 2.6302 2.6363 2.9053 2.9283 8.3293 8.4125 8.7971 8.8076 9.9799 10.0138 11.4146 11.4164 k = 0.3473-0.0244-0.3717 ( 3425 PWs) bands (ev): -24.3214 -24.3214 -19.0860 -19.0854 -14.7939 -14.7763 -14.6786 -14.6609 -8.2807 -8.2355 -7.9977 -7.8880 -7.7473 -7.7172 -7.6719 -7.6197 -3.2945 -3.2127 -2.4388 -2.2935 -1.8509 -1.6836 0.8223 0.8296 1.2342 1.2408 1.9908 1.9966 2.0855 2.0914 2.6403 2.6463 2.9165 2.9392 8.2733 8.3525 8.7321 8.7418 9.9788 10.0098 11.4640 11.4672 k = 0.3566-0.0251-0.3818 ( 3425 PWs) bands (ev): -24.3212 -24.3212 -19.0824 -19.0817 -14.7975 -14.7803 -14.6813 -14.6640 -8.2915 -8.2485 -7.9986 -7.8916 -7.7481 -7.7171 -7.6763 -7.6255 -3.2864 -3.2097 -2.4039 -2.2583 -1.8445 -1.6783 0.8205 0.8276 1.2218 1.2285 2.0008 2.0067 2.0892 2.0966 2.6513 2.6571 2.9267 2.9490 8.2190 8.2942 8.6684 8.6773 9.9770 10.0053 11.5111 11.5156 k = 0.3660-0.0257-0.3918 ( 3429 PWs) bands (ev): -24.3210 -24.3210 -19.0789 -19.0783 -14.8008 -14.7842 -14.6838 -14.6670 -8.3018 -8.2611 -7.9991 -7.8956 -7.7487 -7.7171 -7.6803 -7.6312 -3.2786 -3.2070 -2.3694 -2.2237 -1.8404 -1.6753 0.8205 0.8275 1.2096 1.2164 2.0085 2.0146 2.0954 2.1040 2.6631 2.6687 2.9359 2.9576 8.1667 8.2377 8.6063 8.6147 9.9746 10.0004 11.5559 11.5613 k = 0.3754-0.0264-0.4018 ( 3423 PWs) bands (ev): -24.3208 -24.3208 -19.0756 -19.0750 -14.8038 -14.7878 -14.6862 -14.6700 -8.3114 -8.2732 -7.9992 -7.8999 -7.7491 -7.7173 -7.6838 -7.6368 -3.2710 -3.2045 -2.3355 -2.1897 -1.8385 -1.6745 0.8221 0.8290 1.1977 1.2046 2.0139 2.0199 2.1042 2.1135 2.6757 2.6810 2.9438 2.9650 8.1166 8.1835 8.5463 8.5542 9.9719 9.9953 11.5981 11.6041 k = 0.3848-0.0270-0.4119 ( 3421 PWs) bands (ev): -24.3206 -24.3206 -19.0724 -19.0719 -14.8065 -14.7912 -14.6885 -14.6730 -8.3204 -8.2846 -7.9989 -7.9046 -7.7493 -7.7175 -7.6868 -7.6423 -3.2636 -3.2023 -2.3023 -2.1564 -1.8387 -1.6758 0.8252 0.8319 1.1861 1.1930 2.0172 2.0229 2.1153 2.1248 2.6890 2.6939 2.9504 2.9710 8.0691 8.1317 8.4887 8.4962 9.9689 9.9901 11.6376 11.6440 k = 0.3942-0.0277-0.4219 ( 3422 PWs) bands (ev): -24.3205 -24.3205 -19.0695 -19.0690 -14.8089 -14.7944 -14.6906 -14.6759 -8.3286 -8.2954 -7.9984 -7.9095 -7.7493 -7.7179 -7.6893 -7.6477 -3.2566 -3.2003 -2.2699 -2.1238 -1.8409 -1.6792 0.8294 0.8361 1.1749 1.1817 2.0188 2.0241 2.1280 2.1373 2.7030 2.7075 2.9557 2.9756 8.0244 8.0826 8.4341 8.4410 9.9657 9.9848 11.6742 11.6807 k = 0.4036-0.0284-0.4320 ( 3418 PWs) bands (ev): -24.3203 -24.3203 -19.0667 -19.0663 -14.8110 -14.7973 -14.6926 -14.6787 -8.3360 -8.3056 -7.9974 -7.9146 -7.7491 -7.7185 -7.6913 -7.6528 -3.2499 -3.1987 -2.2385 -2.0922 -1.8450 -1.6844 0.8347 0.8412 1.1641 1.1709 2.0192 2.0239 2.1416 2.1504 2.7176 2.7215 2.9596 2.9786 7.9827 8.0364 8.3826 8.3892 9.9625 9.9796 11.7078 11.7143 k = 0.4129-0.0290-0.4420 ( 3420 PWs) bands (ev): -24.3202 -24.3202 -19.0642 -19.0638 -14.8128 -14.8001 -14.6943 -14.6815 -8.3427 -8.3150 -7.9962 -7.9200 -7.7486 -7.7193 -7.6929 -7.6577 -3.2435 -3.1973 -2.2079 -2.0614 -1.8509 -1.6914 0.8408 0.8471 1.1537 1.1604 2.0187 2.0229 2.1554 2.1636 2.7325 2.7360 2.9620 2.9801 7.9443 7.9933 8.3348 8.3409 9.9593 9.9745 11.7383 11.7446 k = 0.4223-0.0297-0.4521 ( 3428 PWs) bands (ev): -24.3201 -24.3201 -19.0619 -19.0615 -14.8143 -14.8027 -14.6958 -14.6841 -8.3485 -8.3237 -7.9947 -7.9255 -7.7479 -7.7203 -7.6940 -7.6624 -3.2375 -3.1963 -2.1784 -2.0316 -1.8585 -1.7001 0.8474 0.8535 1.1440 1.1504 2.0178 2.0214 2.1689 2.1765 2.7478 2.7507 2.9630 2.9801 7.9094 7.9536 8.2910 8.2965 9.9562 9.9696 11.7657 11.7717 k = 0.4317-0.0303-0.4621 ( 3426 PWs) bands (ev): -24.3200 -24.3200 -19.0598 -19.0595 -14.8154 -14.8050 -14.6971 -14.6865 -8.3536 -8.3316 -7.9927 -7.9310 -7.7469 -7.7215 -7.6946 -7.6668 -3.2319 -3.1957 -2.1499 -2.0028 -1.8677 -1.7103 0.8542 0.8600 1.1348 1.1410 2.0166 2.0197 2.1818 2.1886 2.7632 2.7656 2.9627 2.9785 7.8783 7.9176 8.2514 8.2563 9.9534 9.9651 11.7900 11.7955 k = 0.4411-0.0310-0.4722 ( 3416 PWs) bands (ev): -24.3199 -24.3199 -19.0580 -19.0577 -14.8163 -14.8072 -14.6981 -14.6888 -8.3578 -8.3388 -7.9905 -7.9366 -7.7457 -7.7229 -7.6949 -7.6709 -3.2266 -3.1954 -2.1225 -1.9751 -1.8784 -1.7220 0.8612 0.8665 1.1265 1.1322 2.0153 2.0179 2.1937 2.1996 2.7785 2.7804 2.9610 2.9756 7.8511 7.8853 8.2163 8.2206 9.9510 9.9609 11.8111 11.8161 k = 0.4505-0.0317-0.4822 ( 3420 PWs) bands (ev): -24.3198 -24.3198 -19.0564 -19.0561 -14.8170 -14.8091 -14.6989 -14.6909 -8.3612 -8.3451 -7.9879 -7.9421 -7.7443 -7.7245 -7.6948 -7.6747 -3.2217 -3.1955 -2.0962 -1.9484 -1.8905 -1.7351 0.8678 0.8727 1.1190 1.1242 2.0140 2.0161 2.2043 2.2094 2.7932 2.7949 2.9582 2.9713 7.8280 7.8571 8.1860 8.1897 9.9488 9.9571 11.8291 11.8334 k = 0.4599-0.0323-0.4923 ( 3422 PWs) bands (ev): -24.3198 -24.3198 -19.0551 -19.0549 -14.8173 -14.8109 -14.6994 -14.6928 -8.3637 -8.3506 -7.9850 -7.9475 -7.7428 -7.7263 -7.6944 -7.6781 -3.2172 -3.1960 -2.0710 -1.9228 -1.9041 -1.7496 0.8740 0.8783 1.1126 1.1171 2.0128 2.0145 2.2135 2.2177 2.8071 2.8087 2.9545 2.9660 7.8092 7.8329 8.1606 8.1637 9.9471 9.9538 11.8439 11.8475 k = 0.4693-0.0330-0.5023 ( 3422 PWs) bands (ev): -24.3197 -24.3197 -19.0540 -19.0539 -14.8174 -14.8124 -14.6996 -14.6945 -8.3654 -8.3554 -7.9817 -7.9528 -7.7411 -7.7281 -7.6936 -7.6812 -3.2131 -3.1969 -2.0470 -1.9190 -1.8981 -1.7654 0.8795 0.8829 1.1074 1.1110 2.0118 2.0131 2.2211 2.2243 2.8196 2.8212 2.9505 2.9600 7.7948 7.8131 8.1405 8.1428 9.9458 9.9509 11.8557 11.8585 k = 0.5307 0.4331-0.0658 ( 3422 PWs) bands (ev): -24.3197 -24.3197 -19.0540 -19.0539 -14.8174 -14.8124 -14.6996 -14.6946 -8.3654 -8.3554 -7.9817 -7.9528 -7.7411 -7.7281 -7.6936 -7.6812 -3.2132 -3.1969 -2.0470 -1.9190 -1.8981 -1.7654 0.8795 0.8829 1.1074 1.1110 2.0118 2.0131 2.2211 2.2243 2.8196 2.8212 2.9505 2.9600 7.7948 7.8131 8.1405 8.1428 9.9458 9.9509 11.8557 11.8585 k = 0.5231 0.4414-0.0658 ( 3426 PWs) bands (ev): -24.3197 -24.3197 -19.0534 -19.0532 -14.8174 -14.8136 -14.6996 -14.6958 -8.3661 -8.3586 -7.9788 -7.9570 -7.7396 -7.7297 -7.6928 -7.6835 -3.2101 -3.1979 -2.0282 -1.9321 -1.8789 -1.7792 0.8832 0.8858 1.1042 1.1070 2.0112 2.0122 2.2260 2.2284 2.8283 2.8299 2.9474 2.9550 7.7863 7.8001 8.1279 8.1297 9.9452 9.9490 11.8631 11.8652 k = 0.5154 0.4496-0.0658 ( 3430 PWs) bands (ev): -24.3197 -24.3197 -19.0529 -19.0528 -14.8171 -14.8146 -14.6994 -14.6969 -8.3663 -8.3613 -7.9756 -7.9611 -7.7380 -7.7314 -7.6918 -7.6856 -3.2074 -3.1992 -2.0102 -1.9461 -1.8604 -1.7939 0.8861 0.8879 1.1019 1.1039 2.0108 2.0114 2.2296 2.2312 2.8354 2.8367 2.9451 2.9504 7.7809 7.7901 8.1190 8.1202 9.9449 9.9474 11.8685 11.8699 k = 0.5077 0.4579-0.0658 ( 3430 PWs) bands (ev): -24.3197 -24.3197 -19.0526 -19.0526 -14.8167 -14.8154 -14.6991 -14.6978 -8.3659 -8.3634 -7.9723 -7.9650 -7.7364 -7.7330 -7.6906 -7.6875 -3.2049 -3.2009 -1.9930 -1.9609 -1.8426 -1.8093 0.8881 0.8890 1.1008 1.1018 2.0106 2.0109 2.2320 2.2328 2.8401 2.8409 2.9440 2.9468 7.7786 7.7832 8.1137 8.1143 9.9450 9.9462 11.8718 11.8725 k = 0.5000 0.4661-0.0658 ( 3428 PWs) bands (ev): -24.3197 -24.3197 -19.0525 -19.0525 -14.8161 -14.8161 -14.6985 -14.6985 -8.3649 -8.3649 -7.9688 -7.9688 -7.7347 -7.7347 -7.6891 -7.6891 -3.2027 -3.2027 -1.9766 -1.9766 -1.8256 -1.8256 0.8890 0.8890 1.1007 1.1007 2.0106 2.0106 2.2330 2.2330 2.8420 2.8420 2.9445 2.9445 7.7793 7.7793 8.1122 8.1122 9.9454 9.9454 11.8732 11.8732 k = 0.5000 0.4661-0.0658 ( 3428 PWs) bands (ev): -24.3197 -24.3197 -19.0525 -19.0525 -14.8161 -14.8161 -14.6985 -14.6985 -8.3649 -8.3649 -7.9688 -7.9688 -7.7347 -7.7347 -7.6891 -7.6891 -3.2027 -3.2027 -1.9766 -1.9766 -1.8256 -1.8256 0.8890 0.8890 1.1007 1.1007 2.0106 2.0106 2.2330 2.2330 2.8420 2.8420 2.9445 2.9445 7.7793 7.7793 8.1122 8.1122 9.9454 9.9454 11.8732 11.8732 k = 0.5010 0.4670-0.0522 ( 3432 PWs) bands (ev): -24.3197 -24.3197 -19.0524 -19.0523 -14.8161 -14.8161 -14.6988 -14.6986 -8.3667 -8.3649 -7.9710 -7.9668 -7.7353 -7.7344 -7.6912 -7.6874 -3.2029 -3.1983 -1.9792 -1.9737 -1.8256 -1.8254 0.8886 0.8886 1.1001 1.1002 2.0114 2.0114 2.2336 2.2339 2.8420 2.8424 2.9443 2.9460 7.7782 7.7787 8.1110 8.1117 9.9401 9.9416 11.8747 11.8747 k = 0.5019 0.4679-0.0385 ( 3427 PWs) bands (ev): -24.3196 -24.3196 -19.0520 -19.0519 -14.8161 -14.8160 -14.6993 -14.6989 -8.3702 -8.3666 -7.9736 -7.9653 -7.7361 -7.7344 -7.6935 -7.6860 -3.1988 -3.1897 -1.9816 -1.9707 -1.8254 -1.8251 0.8873 0.8874 1.0982 1.0984 2.0138 2.0138 2.2357 2.2362 2.8424 2.8431 2.9455 2.9488 7.7754 7.7763 8.1081 8.1095 9.9257 9.9288 11.8792 11.8793 k = 0.5029 0.4688-0.0249 ( 3427 PWs) bands (ev): -24.3196 -24.3196 -19.0514 -19.0513 -14.8160 -14.8158 -14.7002 -14.6996 -8.3754 -8.3701 -7.9765 -7.9641 -7.7371 -7.7348 -7.6961 -7.6849 -3.1906 -3.1768 -1.9837 -1.9675 -1.8250 -1.8245 0.8852 0.8854 1.0953 1.0956 2.0177 2.0178 2.2393 2.2399 2.8431 2.8443 2.9480 2.9528 7.7709 7.7722 8.1035 8.1056 9.9026 9.9071 11.8866 11.8867 k = 0.5038 0.4697-0.0112 ( 3423 PWs) bands (ev): -24.3196 -24.3196 -19.0506 -19.0504 -14.8159 -14.8156 -14.7013 -14.7006 -8.3822 -8.3752 -7.9796 -7.9633 -7.7383 -7.7354 -7.6988 -7.6843 -3.1784 -3.1599 -1.9857 -1.9641 -1.8246 -1.8238 0.8824 0.8826 1.0912 1.0916 2.0231 2.0232 2.2441 2.2450 2.8442 2.8457 2.9517 2.9582 7.7647 7.7665 8.0972 8.1001 9.8709 9.8768 11.8967 11.8967 k = 0.5048 0.4706 0.0024 ( 3421 PWs) bands (ev): -24.3195 -24.3195 -19.0495 -19.0493 -14.8158 -14.8154 -14.7028 -14.7019 -8.3906 -8.3821 -7.9829 -7.9629 -7.7397 -7.7363 -7.7017 -7.6840 -3.1622 -3.1390 -1.9875 -1.9606 -1.8240 -1.8228 0.8789 0.8792 1.0861 1.0866 2.0300 2.0301 2.2503 2.2514 2.8456 2.8476 2.9568 2.9648 7.7568 7.7591 8.0892 8.0929 9.8313 9.8383 11.9090 11.9091 k = 0.5058 0.4715 0.0160 ( 3413 PWs) bands (ev): -24.3194 -24.3194 -19.0482 -19.0479 -14.8156 -14.8152 -14.7045 -14.7034 -8.4005 -8.3906 -7.9863 -7.9629 -7.7413 -7.7376 -7.7047 -7.6841 -3.1423 -3.1142 -1.9891 -1.9569 -1.8232 -1.8216 0.8748 0.8751 1.0800 1.0806 2.0383 2.0384 2.2577 2.2590 2.8475 2.8498 2.9630 2.9726 7.7474 7.7502 8.0797 8.0842 9.7842 9.7923 11.9232 11.9235 k = 0.5067 0.4724 0.0297 ( 3416 PWs) bands (ev): -24.3193 -24.3193 -19.0466 -19.0464 -14.8154 -14.8149 -14.7065 -14.7053 -8.4117 -8.4006 -7.9899 -7.9633 -7.7431 -7.7392 -7.7079 -7.6846 -3.1189 -3.0858 -1.9905 -1.9531 -1.8224 -1.8201 0.8702 0.8707 1.0730 1.0737 2.0479 2.0480 2.2662 2.2677 2.8497 2.8524 2.9705 2.9815 7.7364 7.7397 8.0685 8.0739 9.7301 9.7390 11.9389 11.9394 k = 0.5077 0.4733 0.0433 ( 3418 PWs) bands (ev): -24.3193 -24.3193 -19.0449 -19.0446 -14.8152 -14.8146 -14.7087 -14.7074 -8.4243 -8.4121 -7.9935 -7.9640 -7.7449 -7.7411 -7.7110 -7.6855 -3.0922 -3.0540 -1.9918 -1.9493 -1.8214 -1.8184 0.8653 0.8658 1.0653 1.0660 2.0587 2.0589 2.2756 2.2774 2.8523 2.8554 2.9791 2.9915 7.7241 7.7279 8.0558 8.0621 9.6697 9.6793 11.9558 11.9566 k = 0.5086 0.4742 0.0570 ( 3416 PWs) bands (ev): -24.3191 -24.3191 -19.0430 -19.0426 -14.8149 -14.8143 -14.7112 -14.7097 -8.4380 -8.4249 -7.9972 -7.9651 -7.7469 -7.7434 -7.7142 -7.6868 -3.0625 -3.0191 -1.9930 -1.9454 -1.8204 -1.8164 0.8601 0.8607 1.0568 1.0576 2.0706 2.0709 2.2859 2.2879 2.8553 2.8587 2.9887 3.0026 7.7103 7.7147 8.0416 8.0490 9.6036 9.6136 11.9736 11.9746 k = 0.5096 0.4751 0.0706 ( 3410 PWs) bands (ev): -24.3190 -24.3190 -19.0408 -19.0405 -14.8147 -14.8139 -14.7138 -14.7123 -8.4528 -8.4389 -8.0009 -7.9664 -7.7490 -7.7458 -7.7174 -7.6884 -3.0300 -2.9812 -1.9941 -1.9415 -1.8192 -1.8141 0.8548 0.8555 1.0478 1.0487 2.0836 2.0841 2.2969 2.2991 2.8587 2.8625 2.9994 3.0146 7.6954 7.7004 8.0260 8.0345 9.5325 9.5427 11.9918 11.9932 k = 0.5106 0.4759 0.0842 ( 3411 PWs) bands (ev): -24.3189 -24.3189 -19.0386 -19.0382 -14.8144 -14.8136 -14.7166 -14.7150 -8.4685 -8.4540 -8.0046 -7.9681 -7.7511 -7.7486 -7.7205 -7.6904 -2.9951 -2.9407 -1.9951 -1.9377 -1.8181 -1.8116 0.8495 0.8503 1.0383 1.0392 2.0975 2.0982 2.3084 2.3109 2.8626 2.8666 3.0110 3.0275 7.6792 7.6849 8.0090 8.0187 9.4569 9.4671 12.0103 12.0120 k = 0.5115 0.4768 0.0979 ( 3411 PWs) bands (ev): -24.3188 -24.3188 -19.0361 -19.0357 -14.8142 -14.8132 -14.7196 -14.7179 -8.4850 -8.4701 -8.0082 -7.9700 -7.7534 -7.7515 -7.7237 -7.6927 -2.9581 -2.8979 -1.9960 -1.9339 -1.8168 -1.8088 0.8443 0.8452 1.0283 1.0293 2.1123 2.1133 2.3204 2.3231 2.8668 2.8712 3.0235 3.0412 7.6620 7.6684 7.9907 8.0016 9.3777 9.3875 12.0287 12.0308 k = 0.5125 0.4777 0.1115 ( 3409 PWs) bands (ev): -24.3187 -24.3186 -19.0336 -19.0331 -14.8139 -14.8129 -14.7227 -14.7210 -8.5022 -8.4869 -8.0118 -7.9722 -7.7556 -7.7545 -7.7268 -7.6953 -2.9192 -2.8531 -1.9969 -1.9302 -1.8156 -1.8057 0.8393 0.8404 1.0181 1.0191 2.1279 2.1292 2.3327 2.3356 2.8714 2.8761 3.0368 3.0555 7.6439 7.6510 7.9710 7.9834 9.2953 9.3046 12.0469 12.0493 k = 0.5134 0.4786 0.1252 ( 3409 PWs) bands (ev): -24.3185 -24.3185 -19.0309 -19.0304 -14.8137 -14.8126 -14.7259 -14.7242 -8.5199 -8.5044 -8.0152 -7.9746 -7.7579 -7.7576 -7.7300 -7.6982 -2.8789 -2.8067 -1.9978 -1.9267 -1.8143 -1.8023 0.8347 0.8359 1.0078 1.0088 2.1443 2.1459 2.3452 2.3482 2.8765 2.8814 3.0507 3.0705 7.6250 7.6328 7.9502 7.9640 9.2105 9.2190 12.0647 12.0674 k = 0.5144 0.4795 0.1388 ( 3413 PWs) bands (ev): -24.3184 -24.3184 -19.0281 -19.0276 -14.8135 -14.8123 -14.7292 -14.7274 -8.5379 -8.5224 -8.0186 -7.9772 -7.7608 -7.7602 -7.7331 -7.7013 -2.8375 -2.7589 -1.9988 -1.9233 -1.8131 -1.7987 0.8306 0.8318 0.9973 0.9983 2.1613 2.1632 2.3576 2.3608 2.8820 2.8871 3.0652 3.0860 7.6054 7.6141 7.9281 7.9435 9.1240 9.1314 12.0818 12.0848 k = 0.5154 0.4804 0.1524 ( 3411 PWs) bands (ev): -24.3182 -24.3182 -19.0252 -19.0247 -14.8133 -14.8120 -14.7325 -14.7307 -8.5562 -8.5407 -8.0218 -7.9799 -7.7640 -7.7625 -7.7363 -7.7046 -2.7952 -2.7101 -1.9998 -1.9200 -1.8119 -1.7950 0.8269 0.8283 0.9868 0.9878 2.1789 2.1811 2.3700 2.3734 2.8878 2.8932 3.0802 3.1018 7.5853 7.5949 7.9049 7.9219 9.0365 9.0425 12.0982 12.1014 k = 0.5163 0.4813 0.1661 ( 3419 PWs) bands (ev): -24.3181 -24.3181 -19.0223 -19.0218 -14.8132 -14.8118 -14.7357 -14.7341 -8.5745 -8.5591 -8.0249 -7.9828 -7.7671 -7.7648 -7.7394 -7.7082 -2.7525 -2.6607 -2.0008 -1.9170 -1.8108 -1.7911 0.8239 0.8253 0.9763 0.9774 2.1970 2.1995 2.3822 2.3857 2.8940 2.8996 3.0955 3.1179 7.5647 7.5752 7.8805 7.8992 8.9487 8.9529 12.1136 12.1170 k = 0.5173 0.4822 0.1797 ( 3422 PWs) bands (ev): -24.3179 -24.3179 -19.0194 -19.0189 -14.8132 -14.8116 -14.7390 -14.7374 -8.5928 -8.5776 -8.0279 -7.9858 -7.7702 -7.7670 -7.7425 -7.7119 -2.7097 -2.6109 -2.0020 -1.9140 -1.8098 -1.7872 0.8215 0.8230 0.9660 0.9671 2.2155 2.2184 2.3941 2.3977 2.9006 2.9063 3.1111 3.1342 7.5438 7.5554 7.8550 7.8755 8.8613 8.8635 12.1280 12.1316 k = 0.5183 0.4831 0.1934 ( 3418 PWs) bands (ev): -24.3178 -24.3178 -19.0164 -19.0159 -14.8132 -14.8115 -14.7421 -14.7406 -8.6109 -8.5960 -8.0307 -7.9889 -7.7731 -7.7692 -7.7456 -7.7157 -2.6671 -2.5612 -2.0032 -1.9113 -1.8088 -1.7832 0.8198 0.8213 0.9560 0.9571 2.2344 2.2376 2.4057 2.4093 2.9075 2.9132 3.1268 3.1505 7.5227 7.5355 7.8284 7.8507 8.7751 8.7751 12.1413 12.1450 k = 0.5192 0.4840 0.2070 ( 3415 PWs) bands (ev): -24.3176 -24.3176 -19.0135 -19.0130 -14.8133 -14.8115 -14.7451 -14.7438 -8.6287 -8.6142 -8.0333 -7.9920 -7.7759 -7.7713 -7.7487 -7.7196 -2.6249 -2.5119 -2.0046 -1.9087 -1.8081 -1.7794 0.8189 0.8204 0.9462 0.9473 2.2536 2.2570 2.4168 2.4204 2.9146 2.9204 3.1425 3.1667 7.5015 7.5156 7.8006 7.8246 8.6883 8.6909 12.1534 12.1571 k = 0.5202 0.4849 0.2206 ( 3411 PWs) bands (ev): -24.3175 -24.3175 -19.0106 -19.0100 -14.8135 -14.8116 -14.7480 -14.7468 -8.6460 -8.6320 -8.0357 -7.9952 -7.7785 -7.7734 -7.7517 -7.7236 -2.5835 -2.4632 -2.0062 -1.9062 -1.8075 -1.7757 0.8187 0.8202 0.9368 0.9379 2.2730 2.2766 2.4273 2.4310 2.9220 2.9278 3.1581 3.1827 7.4803 7.4958 7.7718 7.7973 8.6040 8.6093 12.1643 12.1681 k = 0.5211 0.4858 0.2343 ( 3412 PWs) bands (ev): -24.3173 -24.3173 -19.0077 -19.0072 -14.8138 -14.8118 -14.7508 -14.7497 -8.6628 -8.6493 -8.0379 -7.9984 -7.7809 -7.7753 -7.7546 -7.7277 -2.5432 -2.4155 -2.0079 -1.9039 -1.8072 -1.7724 0.8191 0.8206 0.9278 0.9289 2.2925 2.2963 2.4373 2.4409 2.9296 2.9353 3.1735 3.1983 7.4592 7.4763 7.7418 7.7687 8.5231 8.5312 12.1740 12.1777 k = 0.5221 0.4867 0.2479 ( 3412 PWs) bands (ev): -24.3172 -24.3172 -19.0050 -19.0045 -14.8142 -14.8121 -14.7533 -14.7523 -8.6790 -8.6660 -8.0399 -8.0017 -7.7831 -7.7772 -7.7575 -7.7317 -2.5041 -2.3690 -2.0099 -1.9016 -1.8070 -1.7694 0.8203 0.8218 0.9193 0.9203 2.3119 2.3159 2.4466 2.4502 2.9373 2.9429 3.1885 3.2134 7.4382 7.4571 7.7109 7.7386 8.4464 8.4573 12.1825 12.1861 k = 0.5231 0.4876 0.2616 ( 3410 PWs) bands (ev): -24.3170 -24.3170 -19.0023 -19.0018 -14.8146 -14.8125 -14.7556 -14.7548 -8.6944 -8.6820 -8.0417 -8.0049 -7.7851 -7.7789 -7.7603 -7.7358 -2.4665 -2.3242 -2.0120 -1.8995 -1.8072 -1.7670 0.8221 0.8235 0.9113 0.9123 2.3313 2.3353 2.4553 2.4588 2.9449 2.9505 3.2031 3.2279 7.4175 7.4383 7.6793 7.7072 8.3747 8.3882 12.1899 12.1933 k = 0.5240 0.4885 0.2752 ( 3404 PWs) bands (ev): -24.3169 -24.3169 -18.9998 -18.9993 -14.8152 -14.8130 -14.7576 -14.7570 -8.7089 -8.6972 -8.0433 -8.0080 -7.7868 -7.7805 -7.7630 -7.7398 -2.4305 -2.2811 -2.0142 -1.8975 -1.8077 -1.7651 0.8245 0.8258 0.9038 0.9047 2.3504 2.3545 2.4633 2.4666 2.9526 2.9579 3.2170 3.2415 7.3970 7.4200 7.6471 7.6745 8.3087 8.3243 12.1962 12.1995 k = 0.5250 0.4894 0.2888 ( 3409 PWs) bands (ev): -24.3168 -24.3168 -18.9974 -18.9969 -14.8158 -14.8136 -14.7594 -14.7589 -8.7226 -8.7116 -8.0446 -8.0111 -7.7883 -7.7820 -7.7656 -7.7437 -2.3964 -2.2402 -2.0167 -1.8955 -1.8085 -1.7641 0.8273 0.8285 0.8969 0.8978 2.3690 2.3731 2.4706 2.4738 2.9601 2.9652 3.2303 3.2543 7.3768 7.4021 7.6149 7.6408 8.2488 8.2662 12.2015 12.2046 k = 0.5259 0.4903 0.3025 ( 3407 PWs) bands (ev): -24.3167 -24.3167 -18.9951 -18.9947 -14.8164 -14.8142 -14.7610 -14.7606 -8.7352 -8.7249 -8.0457 -8.0141 -7.7894 -7.7833 -7.7681 -7.7475 -2.3642 -2.2018 -2.0191 -1.8936 -1.8096 -1.7640 0.8305 0.8317 0.8906 0.8915 2.3871 2.3912 2.4772 2.4802 2.9674 2.9723 3.2426 3.2660 7.3569 7.3846 7.5832 7.6066 8.1955 8.2140 12.2059 12.2088 k = 0.5269 0.4912 0.3161 ( 3411 PWs) bands (ev): -24.3166 -24.3166 -18.9931 -18.9927 -14.8171 -14.8149 -14.7624 -14.7621 -8.7468 -8.7373 -8.0465 -8.0171 -7.7903 -7.7845 -7.7704 -7.7512 -2.3340 -2.1661 -2.0214 -1.8918 -1.8112 -1.7649 0.8340 0.8351 0.8850 0.8859 2.4045 2.4084 2.4832 2.4859 2.9744 2.9790 3.2540 3.2765 7.3374 7.3675 7.5528 7.5728 8.1488 8.1677 12.2096 12.2122 k = 0.5279 0.4921 0.3298 ( 3413 PWs) bands (ev): -24.3165 -24.3165 -18.9912 -18.9908 -14.8177 -14.8157 -14.7635 -14.7633 -8.7573 -8.7485 -8.0471 -8.0199 -7.7909 -7.7855 -7.7725 -7.7548 -2.3059 -2.1340 -2.0231 -1.8900 -1.8132 -1.7670 0.8377 0.8386 0.8802 0.8809 2.4209 2.4247 2.4884 2.4909 2.9810 2.9853 3.2642 3.2857 7.3186 7.3507 7.5243 7.5403 8.1086 8.1272 12.2126 12.2150 k = 0.5288 0.4930 0.3434 ( 3413 PWs) bands (ev): -24.3164 -24.3164 -18.9896 -18.9892 -14.8183 -14.8164 -14.7644 -14.7643 -8.7666 -8.7586 -8.0474 -8.0226 -7.7912 -7.7863 -7.7744 -7.7581 -2.2799 -2.1066 -2.0231 -1.8883 -1.8155 -1.7704 0.8414 0.8422 0.8761 0.8768 2.4362 2.4398 2.4930 2.4952 2.9872 2.9911 3.2733 3.2934 7.3005 7.3342 7.4986 7.5102 8.0745 8.0922 12.2150 12.2172 k = 0.5298 0.4939 0.3571 ( 3413 PWs) bands (ev): -24.3163 -24.3163 -18.9882 -18.9878 -14.8188 -14.8170 -14.7651 -14.7650 -8.7746 -8.7675 -8.0475 -8.0251 -7.7913 -7.7870 -7.7762 -7.7613 -2.2559 -2.0865 -2.0189 -1.8868 -1.8184 -1.7752 0.8451 0.8457 0.8728 0.8734 2.4502 2.4536 2.4969 2.4988 2.9928 2.9963 3.2810 3.2996 7.2838 7.3179 7.4761 7.4836 8.0462 8.0626 12.2171 12.2189 k = 0.5307 0.4948 0.3707 ( 3417 PWs) bands (ev): -24.3163 -24.3163 -18.9870 -18.9867 -14.8192 -14.8176 -14.7656 -14.7656 -8.7814 -8.7752 -8.0473 -8.0274 -7.7910 -7.7875 -7.7776 -7.7642 -2.2341 -2.0763 -2.0081 -1.8853 -1.8217 -1.7815 0.8485 0.8489 0.8703 0.8709 2.4626 2.4658 2.5003 2.5018 2.9978 3.0010 3.2873 3.3041 7.2688 7.3021 7.4571 7.4613 8.0232 8.0379 12.2187 12.2203 k = 0.5307 0.4948 0.3707 ( 3417 PWs) bands (ev): -24.3163 -24.3163 -18.9870 -18.9867 -14.8192 -14.8176 -14.7656 -14.7656 -8.7814 -8.7752 -8.0473 -8.0274 -7.7910 -7.7875 -7.7776 -7.7642 -2.2341 -2.0763 -2.0081 -1.8853 -1.8217 -1.7815 0.8485 0.8489 0.8703 0.8709 2.4626 2.4658 2.5003 2.5018 2.9978 3.0010 3.2873 3.3041 7.2688 7.3021 7.4571 7.4613 8.0232 8.0379 12.2187 12.2203 k = 0.5256 0.4900 0.3817 ( 3411 PWs) bands (ev): -24.3162 -24.3162 -18.9858 -18.9856 -14.8195 -14.8182 -14.7661 -14.7661 -8.7883 -8.7830 -8.0468 -8.0300 -7.7906 -7.7879 -7.7791 -7.7674 -2.2107 -2.0746 -1.9890 -1.8801 -1.8248 -1.7934 0.8513 0.8516 0.8691 0.8695 2.4754 2.4783 2.5042 2.5052 3.0031 3.0058 3.2936 3.3079 7.2528 7.2820 7.4380 7.4405 8.0015 8.0138 12.2206 12.2219 k = 0.5205 0.4852 0.3926 ( 3410 PWs) bands (ev): -24.3162 -24.3162 -18.9848 -18.9846 -14.8198 -14.8187 -14.7665 -14.7665 -8.7938 -8.7895 -8.0461 -8.0325 -7.7900 -7.7883 -7.7803 -7.7704 -2.1890 -2.0782 -1.9676 -1.8758 -1.8281 -1.8058 0.8533 0.8535 0.8684 0.8687 2.4857 2.4883 2.5077 2.5083 3.0076 3.0097 3.2991 3.3108 7.2401 7.2643 7.4221 7.4234 7.9841 7.9939 12.2218 12.2229 k = 0.5154 0.4804 0.4036 ( 3410 PWs) bands (ev): -24.3162 -24.3162 -18.9841 -18.9839 -14.8200 -14.8192 -14.7668 -14.7668 -8.7979 -8.7948 -8.0451 -8.0349 -7.7893 -7.7884 -7.7810 -7.7731 -2.1689 -2.0852 -1.9460 -1.8729 -1.8313 -1.8181 0.8546 0.8546 0.8683 0.8684 2.4934 2.4955 2.5111 2.5113 3.0112 3.0128 3.3038 3.3127 7.2307 7.2494 7.4097 7.4102 7.9708 7.9782 12.2227 12.2235 k = 0.5102 0.4756 0.4146 ( 3408 PWs) bands (ev): -24.3161 -24.3161 -18.9835 -18.9834 -14.8201 -14.8195 -14.7670 -14.7670 -8.8008 -8.7987 -8.0439 -8.0371 -7.7888 -7.7885 -7.7812 -7.7756 -2.1506 -2.0945 -1.9253 -1.8728 -1.8344 -1.8291 0.8553 0.8553 0.8684 0.8685 2.4985 2.5000 2.5141 2.5141 3.0138 3.0149 3.3076 3.3136 7.2249 7.2376 7.4007 7.4009 7.9616 7.9666 12.2232 12.2237 k = 0.5051 0.4709 0.4255 ( 3408 PWs) bands (ev): -24.3161 -24.3161 -18.9832 -18.9831 -14.8201 -14.8198 -14.7671 -14.7671 -8.8023 -8.8012 -8.0425 -8.0391 -7.7885 -7.7885 -7.7806 -7.7777 -2.1339 -2.1058 -1.9063 -1.8781 -1.8369 -1.8361 0.8555 0.8556 0.8686 0.8686 2.5015 2.5022 2.5162 2.5162 3.0156 3.0161 3.3105 3.3135 7.2227 7.2291 7.3953 7.3953 7.9567 7.9591 12.2236 12.2238 k = 0.5000 0.4661 0.4365 ( 3408 PWs) bands (ev): -24.3161 -24.3161 -18.9830 -18.9830 -14.8200 -14.8200 -14.7672 -14.7672 -8.8024 -8.8024 -8.0409 -8.0409 -7.7884 -7.7884 -7.7795 -7.7795 -2.1190 -2.1190 -1.8899 -1.8899 -1.8381 -1.8381 0.8556 0.8556 0.8687 0.8687 2.5026 2.5026 2.5170 2.5170 3.0163 3.0163 3.3124 3.3124 7.2241 7.2241 7.3934 7.3934 7.9558 7.9558 12.2238 12.2238 k = 0.5000-0.0351-0.0329 ( 3442 PWs) bands (ev): -24.3238 -24.3238 -19.1296 -19.1296 -14.7733 -14.7733 -14.5968 -14.5968 -8.1693 -8.1693 -7.8899 -7.8899 -7.7153 -7.7153 -7.5372 -7.5372 -3.2996 -3.2996 -3.0221 -3.0221 -1.7473 -1.7473 1.1983 1.1983 1.3090 1.3090 1.9458 1.9458 2.0431 2.0431 2.5359 2.5359 2.6535 2.6535 8.3412 8.3412 9.9068 9.9068 10.1215 10.1215 11.1063 11.1063 k = 0.5013-0.0250-0.0234 ( 3442 PWs) bands (ev): -24.3238 -24.3238 -19.1295 -19.1295 -14.7735 -14.7733 -14.5970 -14.5970 -8.1713 -8.1684 -7.8929 -7.8873 -7.7154 -7.7152 -7.5388 -7.5366 -3.3001 -3.2962 -3.0213 -3.0206 -1.7495 -1.7454 1.1977 1.1978 1.3081 1.3082 1.9459 1.9460 2.0437 2.0439 2.5364 2.5367 2.6536 2.6546 8.3399 8.3407 9.9033 9.9059 10.1184 10.1189 11.1076 11.1077 k = 0.5027-0.0149-0.0139 ( 3442 PWs) bands (ev): -24.3238 -24.3237 -19.1291 -19.1290 -14.7737 -14.7733 -14.5977 -14.5976 -8.1741 -8.1685 -7.8963 -7.8851 -7.7155 -7.7152 -7.5414 -7.5370 -3.2980 -3.2901 -3.0184 -3.0169 -1.7520 -1.7437 1.1962 1.1963 1.3053 1.3056 1.9462 1.9463 2.0457 2.0461 2.5382 2.5387 2.6549 2.6569 8.3368 8.3385 9.8956 9.9007 10.1098 10.1107 11.1115 11.1117 k = 0.5040-0.0047-0.0044 ( 3444 PWs) bands (ev): -24.3237 -24.3237 -19.1284 -19.1283 -14.7741 -14.7734 -14.5987 -14.5986 -8.1779 -8.1696 -7.8999 -7.8834 -7.7157 -7.7153 -7.5449 -7.5384 -3.2930 -3.2812 -3.0134 -3.0111 -1.7547 -1.7423 1.1937 1.1938 1.3008 1.3012 1.9467 1.9470 2.0490 2.0496 2.5411 2.5419 2.6574 2.6604 8.3319 8.3345 9.8835 9.8911 10.0956 10.0969 11.1180 11.1183 k = 0.5053 0.0054 0.0051 ( 3442 PWs) bands (ev): -24.3237 -24.3237 -19.1274 -19.1272 -14.7745 -14.7736 -14.6001 -14.6000 -8.1826 -8.1718 -7.9037 -7.8823 -7.7159 -7.7154 -7.5493 -7.5408 -3.2854 -3.2696 -3.0062 -3.0031 -1.7577 -1.7412 1.1902 1.1904 1.2946 1.2952 1.9476 1.9478 2.0536 2.0543 2.5452 2.5463 2.6612 2.6651 8.3253 8.3288 9.8672 9.8771 10.0760 10.0776 11.1272 11.1275 k = 0.5067 0.0155 0.0145 ( 3444 PWs) bands (ev): -24.3236 -24.3236 -19.1261 -19.1259 -14.7750 -14.7739 -14.6019 -14.6018 -8.1882 -8.1752 -7.9077 -7.8817 -7.7162 -7.7156 -7.5546 -7.5441 -3.2752 -3.2553 -2.9968 -2.9930 -1.7610 -1.7403 1.1857 1.1859 1.2869 1.2877 1.9487 1.9490 2.0593 2.0603 2.5505 2.5519 2.6661 2.6710 8.3169 8.3214 9.8466 9.8586 10.0511 10.0531 11.1389 11.1392 k = 0.5080 0.0257 0.0240 ( 3438 PWs) bands (ev): -24.3235 -24.3235 -19.1245 -19.1243 -14.7756 -14.7743 -14.6041 -14.6039 -8.1947 -8.1797 -7.9118 -7.8816 -7.7165 -7.7159 -7.5606 -7.5482 -3.2625 -3.2385 -2.9854 -2.9808 -1.7645 -1.7396 1.1804 1.1806 1.2778 1.2787 1.9502 1.9505 2.0662 2.0674 2.5570 2.5586 2.6721 2.6780 8.3069 8.3124 9.8218 9.8358 10.0213 10.0235 11.1531 11.1535 k = 0.5094 0.0358 0.0335 ( 3440 PWs) bands (ev): -24.3234 -24.3234 -19.1226 -19.1224 -14.7763 -14.7748 -14.6067 -14.6065 -8.2020 -8.1855 -7.9160 -7.8822 -7.7168 -7.7163 -7.5673 -7.5532 -3.2474 -3.2192 -2.9719 -2.9665 -1.7681 -1.7391 1.1741 1.1743 1.2674 1.2684 1.9521 1.9524 2.0741 2.0755 2.5645 2.5663 2.6793 2.6861 8.2952 8.3017 9.7927 9.8083 9.9868 9.9890 11.1698 11.1702 k = 0.5107 0.0459 0.0430 ( 3444 PWs) bands (ev): -24.3233 -24.3233 -19.1205 -19.1203 -14.7771 -14.7754 -14.6096 -14.6094 -8.2102 -8.1925 -7.9201 -7.8833 -7.7171 -7.7168 -7.5745 -7.5588 -3.2301 -3.1976 -2.9565 -2.9502 -1.7720 -1.7388 1.1670 1.1672 1.2558 1.2569 1.9544 1.9547 2.0829 2.0844 2.5730 2.5751 2.6875 2.6953 8.2818 8.2895 9.7594 9.7763 9.9478 9.9500 11.1889 11.1893 k = 0.5120 0.0561 0.0525 ( 3446 PWs) bands (ev): -24.3231 -24.3231 -19.1181 -19.1179 -14.7779 -14.7760 -14.6129 -14.6127 -8.2194 -8.2008 -7.9242 -7.8851 -7.7175 -7.7173 -7.5822 -7.5652 -3.2105 -3.1738 -2.9390 -2.9320 -1.7760 -1.7386 1.1590 1.1593 1.2432 1.2445 1.9573 1.9575 2.0925 2.0942 2.5824 2.5848 2.6968 2.7054 8.2669 8.2758 9.7218 9.7396 9.9049 9.9069 11.2104 11.2107 k = 0.5134 0.0662 0.0620 ( 3442 PWs) bands (ev): -24.3230 -24.3230 -19.1155 -19.1152 -14.7788 -14.7767 -14.6165 -14.6162 -8.2294 -8.2105 -7.9282 -7.8875 -7.7180 -7.7179 -7.5902 -7.5721 -3.1890 -3.1478 -2.9198 -2.9118 -1.7801 -1.7384 1.1503 1.1507 1.2298 1.2312 1.9608 1.9609 2.1028 2.1047 2.5928 2.5953 2.7070 2.7166 8.2506 8.2606 9.6799 9.6982 9.8586 9.8601 11.2341 11.2343 k = 0.5147 0.0763 0.0715 ( 3440 PWs) bands (ev): -24.3228 -24.3228 -19.1126 -19.1123 -14.7798 -14.7775 -14.6204 -14.6201 -8.2402 -8.2214 -7.9320 -7.8905 -7.7187 -7.7183 -7.5984 -7.5795 -3.1657 -3.1200 -2.8987 -2.8898 -1.7844 -1.7384 1.1409 1.1413 1.2157 1.2171 1.9649 1.9649 2.1138 2.1159 2.6039 2.6067 2.7182 2.7287 8.2327 8.2442 9.6337 9.6520 9.8092 9.8100 11.2600 11.2601 k = 0.5160 0.0865 0.0810 ( 3436 PWs) bands (ev): -24.3227 -24.3227 -19.1095 -19.1092 -14.7808 -14.7783 -14.6246 -14.6243 -8.2520 -8.2336 -7.9357 -7.8940 -7.7195 -7.7188 -7.6068 -7.5873 -3.1406 -3.0903 -2.8759 -2.8660 -1.7886 -1.7383 1.1309 1.1312 1.2010 1.2025 1.9695 1.9697 2.1253 2.1275 2.6157 2.6187 2.7304 2.7416 8.2135 8.2264 9.5832 9.6009 9.7572 9.7573 11.2879 11.2880 k = 0.5174 0.0966 0.0905 ( 3442 PWs) bands (ev): -24.3225 -24.3225 -19.1062 -19.1059 -14.7819 -14.7792 -14.6291 -14.6288 -8.2646 -8.2470 -7.9392 -7.8982 -7.7205 -7.7194 -7.6152 -7.5954 -3.1141 -3.0591 -2.8514 -2.8406 -1.7929 -1.7383 1.1202 1.1206 1.1858 1.1875 1.9749 1.9752 2.1373 2.1397 2.6282 2.6314 2.7433 2.7554 8.1930 8.2074 9.5283 9.5450 9.7019 9.7032 11.3176 11.3179 k = 0.5187 0.1067 0.0999 ( 3440 PWs) bands (ev): -24.3223 -24.3223 -19.1027 -19.1023 -14.7830 -14.7802 -14.6338 -14.6335 -8.2781 -8.2615 -7.9426 -7.9028 -7.7215 -7.7201 -7.6235 -7.6038 -3.0862 -3.0264 -2.8255 -2.8136 -1.7971 -1.7382 1.1090 1.1094 1.1704 1.1721 1.9811 1.9816 2.1497 2.1522 2.6412 2.6446 2.7571 2.7700 8.1712 8.1873 9.4691 9.4845 9.6448 9.6474 11.3492 11.3496 k = 0.5200 0.1169 0.1094 ( 3445 PWs) bands (ev): -24.3221 -24.3221 -19.0990 -19.0986 -14.7841 -14.7812 -14.6388 -14.6384 -8.2924 -8.2772 -7.9459 -7.9079 -7.7226 -7.7210 -7.6316 -7.6125 -3.0570 -2.9924 -2.7981 -2.7852 -1.8013 -1.7380 1.0973 1.0978 1.1547 1.1565 1.9881 1.9889 2.1624 2.1651 2.6547 2.6583 2.7717 2.7853 8.1482 8.1660 9.4058 9.4196 9.5861 9.5901 11.3824 11.3829 k = 0.5214 0.1270 0.1189 ( 3437 PWs) bands (ev): -24.3219 -24.3219 -19.0952 -19.0947 -14.7853 -14.7822 -14.6440 -14.6435 -8.3076 -8.2939 -7.9490 -7.9133 -7.7238 -7.7219 -7.6396 -7.6212 -3.0269 -2.9572 -2.7694 -2.7554 -1.8054 -1.7378 1.0852 1.0858 1.1389 1.1408 1.9961 1.9972 2.1754 2.1783 2.6686 2.6724 2.7869 2.8013 8.1242 8.1439 9.3388 9.3507 9.5263 9.5315 11.4172 11.4179 k = 0.5227 0.1371 0.1284 ( 3425 PWs) bands (ev): -24.3217 -24.3217 -19.0911 -19.0906 -14.7866 -14.7833 -14.6493 -14.6489 -8.3234 -8.3115 -7.9520 -7.9192 -7.7251 -7.7230 -7.6472 -7.6300 -2.9959 -2.9211 -2.7395 -2.7243 -1.8093 -1.7374 1.0728 1.0734 1.1231 1.1250 2.0050 2.0064 2.1887 2.1917 2.6828 2.6867 2.8028 2.8180 8.0991 8.1207 9.2682 9.2783 9.4654 9.4717 11.4533 11.4542 k = 0.5241 0.1472 0.1379 ( 3433 PWs) bands (ev): -24.3215 -24.3215 -19.0869 -19.0864 -14.7878 -14.7844 -14.6548 -14.6544 -8.3400 -8.3299 -7.9549 -7.9253 -7.7266 -7.7244 -7.6546 -7.6389 -2.9642 -2.8842 -2.7086 -2.6921 -1.8131 -1.7369 1.0601 1.0608 1.1073 1.1094 2.0149 2.0166 2.2022 2.2053 2.6972 2.7013 2.8193 2.8352 8.0730 8.0967 9.1944 9.2028 9.4037 9.4107 11.4907 11.4917 k = 0.5254 0.1574 0.1474 ( 3435 PWs) bands (ev): -24.3212 -24.3212 -19.0826 -19.0821 -14.7891 -14.7856 -14.6605 -14.6600 -8.3573 -8.3490 -7.9578 -7.9317 -7.7281 -7.7259 -7.6615 -7.6477 -2.9319 -2.8467 -2.6768 -2.6590 -1.8167 -1.7362 1.0473 1.0480 1.0917 1.0938 2.0258 2.0278 2.2159 2.2191 2.7118 2.7161 2.8364 2.8530 8.0460 8.0720 9.1180 9.1247 9.3413 9.3487 11.5291 11.5303 k = 0.5267 0.1675 0.1569 ( 3431 PWs) bands (ev): -24.3210 -24.3210 -19.0782 -19.0777 -14.7903 -14.7867 -14.6662 -14.6657 -8.3751 -8.3687 -7.9605 -7.9382 -7.7298 -7.7277 -7.6681 -7.6565 -2.8992 -2.8086 -2.6442 -2.6250 -1.8201 -1.7354 1.0344 1.0351 1.0764 1.0785 2.0376 2.0400 2.2296 2.2330 2.7265 2.7309 2.8539 2.8712 8.0182 8.0465 9.0393 9.0445 9.2783 9.2858 11.5685 11.5698 k = 0.5281 0.1776 0.1664 ( 3427 PWs) bands (ev): -24.3208 -24.3208 -19.0737 -19.0732 -14.7916 -14.7879 -14.6720 -14.6715 -8.3935 -8.3889 -7.9633 -7.9449 -7.7315 -7.7297 -7.6743 -7.6652 -2.8663 -2.7702 -2.6110 -2.5902 -1.8233 -1.7344 1.0214 1.0222 1.0614 1.0635 2.0505 2.0533 2.2435 2.2470 2.7412 2.7457 2.8720 2.8899 7.9897 8.0204 8.9590 8.9627 9.2149 9.2221 11.6084 11.6100 k = 0.5294 0.1878 0.1759 ( 3426 PWs) bands (ev): -24.3205 -24.3205 -19.0692 -19.0686 -14.7929 -14.7891 -14.6779 -14.6773 -8.4123 -8.4094 -7.9660 -7.9516 -7.7334 -7.7320 -7.6800 -7.6737 -2.8333 -2.7316 -2.5774 -2.5549 -1.8261 -1.7333 1.0085 1.0094 1.0466 1.0489 2.0644 2.0675 2.2574 2.2610 2.7558 2.7605 2.8904 2.9091 7.9604 7.9937 8.8773 8.8797 9.1512 9.1579 11.6489 11.6506 k = 0.5307 0.1979 0.1853 ( 3424 PWs) bands (ev): -24.3203 -24.3203 -19.0646 -19.0640 -14.7942 -14.7903 -14.6838 -14.6832 -8.4314 -8.4302 -7.9687 -7.9583 -7.7353 -7.7344 -7.6854 -7.6821 -2.8002 -2.6929 -2.5434 -2.5190 -1.8288 -1.7321 0.9958 0.9967 1.0323 1.0346 2.0792 2.0827 2.2713 2.2750 2.7704 2.7752 2.9092 2.9285 7.9305 7.9664 8.7946 8.7958 9.0874 9.0933 11.6897 11.6914 k = 0.5321 0.2080 0.1948 ( 3425 PWs) bands (ev): -24.3200 -24.3200 -19.0599 -19.0593 -14.7954 -14.7915 -14.6897 -14.6890 -8.4512 -8.4508 -7.9714 -7.9650 -7.7374 -7.7372 -7.6904 -7.6902 -2.7673 -2.6543 -2.5093 -2.4829 -1.8311 -1.7308 0.9832 0.9842 1.0185 1.0208 2.0949 2.0987 2.2852 2.2890 2.7848 2.7897 2.9284 2.9483 7.9001 7.9387 8.7115 8.7116 9.0237 9.0285 11.7304 11.7323 k = 0.5334 0.2182 0.2043 ( 3425 PWs) bands (ev): -24.3198 -24.3198 -19.0552 -19.0547 -14.7967 -14.7927 -14.6955 -14.6948 -8.4722 -8.4703 -7.9742 -7.9717 -7.7401 -7.7396 -7.6981 -7.6951 -2.7347 -2.6159 -2.4752 -2.4466 -1.8332 -1.7294 0.9709 0.9720 1.0052 1.0074 2.1114 2.1156 2.2990 2.3029 2.7990 2.8040 2.9478 2.9683 7.8691 7.9106 8.6271 8.6284 8.9603 8.9637 11.7710 11.7730 k = 0.5347 0.2283 0.2138 ( 3425 PWs) bands (ev): -24.3195 -24.3195 -19.0506 -19.0500 -14.7980 -14.7940 -14.7012 -14.7005 -8.4932 -8.4900 -7.9782 -7.9769 -7.7431 -7.7419 -7.7058 -7.6996 -2.7025 -2.5779 -2.4413 -2.4102 -1.8350 -1.7279 0.9590 0.9601 0.9923 0.9946 2.1288 2.1333 2.3127 2.3166 2.8130 2.8180 2.9675 2.9886 7.8377 7.8821 8.5431 8.5455 8.8973 8.8992 11.8111 11.8132 k = 0.5361 0.2384 0.2233 ( 3429 PWs) bands (ev): -24.3193 -24.3193 -19.0460 -19.0454 -14.7992 -14.7952 -14.7069 -14.7062 -8.5140 -8.5096 -7.9845 -7.9797 -7.7463 -7.7443 -7.7131 -7.7038 -2.6707 -2.5404 -2.4076 -2.3739 -1.8365 -1.7265 0.9475 0.9486 0.9801 0.9824 2.1468 2.1516 2.3263 2.3302 2.8267 2.8318 2.9874 3.0090 7.8059 7.8533 8.4597 8.4632 8.8350 8.8352 11.8505 11.8527 k = 0.5374 0.2486 0.2328 ( 3429 PWs) bands (ev): -24.3191 -24.3191 -19.0414 -19.0408 -14.8005 -14.7964 -14.7124 -14.7117 -8.5346 -8.5291 -7.9907 -7.9825 -7.7495 -7.7469 -7.7201 -7.7078 -2.6395 -2.5035 -2.3744 -2.3378 -1.8377 -1.7252 0.9365 0.9376 0.9685 0.9707 2.1654 2.1705 2.3396 2.3437 2.8401 2.8452 3.0074 3.0295 7.7738 7.8242 8.3774 8.3821 8.7719 8.7736 11.8889 11.8912 k = 0.5388 0.2587 0.2423 ( 3426 PWs) bands (ev): -24.3188 -24.3188 -19.0369 -19.0363 -14.8017 -14.7977 -14.7178 -14.7171 -8.5548 -8.5484 -7.9966 -7.9853 -7.7528 -7.7496 -7.7266 -7.7116 -2.6090 -2.4674 -2.3419 -2.3021 -1.8387 -1.7240 0.9260 0.9271 0.9574 0.9597 2.1846 2.1898 2.3528 2.3568 2.8531 2.8583 3.0275 3.0501 7.7415 7.7949 8.2964 8.3023 8.7097 8.7133 11.9261 11.9284 k = 0.5401 0.2688 0.2518 ( 3426 PWs) bands (ev): -24.3186 -24.3186 -19.0325 -19.0319 -14.8029 -14.7989 -14.7230 -14.7222 -8.5746 -8.5674 -8.0023 -7.9881 -7.7560 -7.7525 -7.7327 -7.7153 -2.5792 -2.4322 -2.3101 -2.2669 -1.8394 -1.7229 0.9160 0.9172 0.9471 0.9493 2.2041 2.2095 2.3657 2.3697 2.8657 2.8709 3.0476 3.0707 7.7089 7.7653 8.2173 8.2243 8.6488 8.6544 11.9617 11.9641 k = 0.5414 0.2790 0.2613 ( 3430 PWs) bands (ev): -24.3184 -24.3184 -19.0281 -19.0276 -14.8042 -14.8002 -14.7279 -14.7272 -8.5939 -8.5860 -8.0077 -7.9909 -7.7592 -7.7556 -7.7383 -7.7190 -2.5502 -2.3980 -2.2792 -2.2323 -1.8398 -1.7222 0.9067 0.9078 0.9373 0.9395 2.2238 2.2294 2.3782 2.3823 2.8779 2.8832 3.0677 3.0911 7.6763 7.7355 8.1402 8.1483 8.5894 8.5970 11.9955 11.9979 k = 0.5428 0.2891 0.2707 ( 3426 PWs) bands (ev): -24.3182 -24.3182 -19.0239 -19.0234 -14.8054 -14.8015 -14.7326 -14.7319 -8.6126 -8.6042 -8.0128 -7.9938 -7.7623 -7.7589 -7.7433 -7.7226 -2.5221 -2.3649 -2.2494 -2.1985 -1.8400 -1.7217 0.8980 0.8991 0.9283 0.9304 2.2437 2.2493 2.3904 2.3945 2.8897 2.8949 3.0876 3.1114 7.6436 7.7055 8.0656 8.0748 8.5318 8.5413 12.0273 12.0297 k = 0.5441 0.2992 0.2802 ( 3426 PWs) bands (ev): -24.3180 -24.3180 -19.0199 -19.0193 -14.8066 -14.8028 -14.7371 -14.7364 -8.6307 -8.6219 -8.0176 -7.9966 -7.7653 -7.7624 -7.7478 -7.7261 -2.4948 -2.3330 -2.2209 -2.1657 -1.8399 -1.7216 0.8900 0.8911 0.9199 0.9219 2.2636 2.2692 2.4022 2.4062 2.9010 2.9062 3.1073 3.1313 7.6109 7.6753 7.9938 8.0041 8.4762 8.4877 12.0568 12.0592 k = 0.5454 0.3094 0.2897 ( 3434 PWs) bands (ev): -24.3178 -24.3178 -19.0160 -19.0155 -14.8078 -14.8041 -14.7412 -14.7406 -8.6481 -8.6390 -8.0221 -7.9994 -7.7681 -7.7661 -7.7517 -7.7296 -2.4685 -2.3023 -2.1938 -2.1340 -1.8395 -1.7220 0.8826 0.8837 0.9122 0.9142 2.2833 2.2889 2.4135 2.4175 2.9118 2.9170 3.1267 3.1509 7.5784 7.6448 7.9252 7.9365 8.4229 8.4362 12.0837 12.0862 k = 0.5468 0.3195 0.2992 ( 3431 PWs) bands (ev): -24.3176 -24.3176 -19.0123 -19.0117 -14.8090 -14.8054 -14.7450 -14.7444 -8.6647 -8.6554 -8.0263 -8.0022 -7.7708 -7.7698 -7.7551 -7.7330 -2.4432 -2.2731 -2.1683 -2.1034 -1.8389 -1.7230 0.8760 0.8770 0.9052 0.9071 2.3027 2.3083 2.4244 2.4283 2.9222 2.9273 3.1457 3.1700 7.5461 7.6141 7.8604 7.8723 8.3721 8.3871 12.1081 12.1105 k = 0.5481 0.3296 0.3087 ( 3424 PWs) bands (ev): -24.3174 -24.3174 -19.0087 -19.0082 -14.8102 -14.8068 -14.7485 -14.7480 -8.6804 -8.6710 -8.0301 -8.0050 -7.7734 -7.7734 -7.7582 -7.7364 -2.4189 -2.2453 -2.1446 -2.0743 -1.8379 -1.7245 0.8701 0.8711 0.8988 0.9007 2.3218 2.3272 2.4347 2.4385 2.9320 2.9370 3.1642 3.1885 7.5141 7.5831 7.7996 7.8120 8.3241 8.3405 12.1297 12.1321 k = 0.5495 0.3398 0.3182 ( 3425 PWs) bands (ev): -24.3172 -24.3172 -19.0054 -19.0049 -14.8114 -14.8081 -14.7517 -14.7512 -8.6953 -8.6859 -8.0335 -8.0077 -7.7768 -7.7757 -7.7610 -7.7398 -2.3955 -2.2190 -2.1229 -2.0466 -1.8367 -1.7266 0.8649 0.8658 0.8932 0.8949 2.3402 2.3455 2.4445 2.4481 2.9413 2.9462 3.1820 3.2061 7.4826 7.5516 7.7434 7.7557 8.2789 8.2965 12.1485 12.1509 k = 0.5508 0.3499 0.3277 ( 3421 PWs) bands (ev): -24.3171 -24.3171 -19.0023 -19.0018 -14.8126 -14.8095 -14.7545 -14.7541 -8.7092 -8.6999 -8.0365 -8.0103 -7.7799 -7.7779 -7.7636 -7.7430 -2.3733 -2.1942 -2.1032 -2.0206 -1.8351 -1.7294 0.8604 0.8613 0.8882 0.8898 2.3580 2.3631 2.4536 2.4571 2.9500 2.9548 3.1990 3.2229 7.4519 7.5198 7.6921 7.7037 8.2369 8.2554 12.1646 12.1670 k = 0.5521 0.3600 0.3372 ( 3416 PWs) bands (ev): -24.3169 -24.3169 -18.9994 -18.9990 -14.8137 -14.8108 -14.7570 -14.7566 -8.7221 -8.7129 -8.0392 -8.0129 -7.7826 -7.7798 -7.7660 -7.7462 -2.3520 -2.1712 -2.0857 -1.9963 -1.8332 -1.7330 0.8566 0.8575 0.8839 0.8854 2.3749 2.3799 2.4620 2.4654 2.9581 2.9628 3.2150 3.2385 7.4220 7.4878 7.6462 7.6563 8.1981 8.2172 12.1780 12.1804 k = 0.5535 0.3702 0.3467 ( 3410 PWs) bands (ev): -24.3168 -24.3168 -18.9968 -18.9964 -14.8148 -14.8121 -14.7591 -14.7588 -8.7340 -8.7251 -8.0415 -8.0154 -7.7850 -7.7816 -7.7682 -7.7492 -2.3319 -2.1499 -2.0705 -1.9740 -1.8311 -1.7374 0.8535 0.8543 0.8802 0.8816 2.3910 2.3957 2.4698 2.4730 2.9657 2.9702 3.2300 3.2529 7.3934 7.4558 7.6055 7.6136 8.1627 8.1820 12.1890 12.1914 k = 0.5548 0.3803 0.3562 ( 3414 PWs) bands (ev): -24.3167 -24.3167 -18.9945 -18.9941 -14.8158 -14.8133 -14.7609 -14.7607 -8.7448 -8.7362 -8.0434 -8.0177 -7.7870 -7.7831 -7.7703 -7.7521 -2.3128 -2.1306 -2.0573 -1.9536 -1.8288 -1.7426 0.8511 0.8518 0.8771 0.8784 2.4059 2.4104 2.4769 2.4798 2.9726 2.9770 3.2436 3.2659 7.3663 7.4244 7.5702 7.5757 8.1306 8.1499 12.1978 12.2001 k = 0.5561 0.3904 0.3656 ( 3414 PWs) bands (ev): -24.3166 -24.3166 -18.9924 -18.9920 -14.8168 -14.8144 -14.7624 -14.7622 -8.7544 -8.7462 -8.0449 -8.0200 -7.7886 -7.7844 -7.7721 -7.7549 -2.2948 -2.1136 -2.0459 -1.9354 -1.8265 -1.7486 0.8493 0.8500 0.8746 0.8757 2.4198 2.4240 2.4832 2.4858 2.9789 2.9831 3.2559 3.2773 7.3412 7.3944 7.5398 7.5426 8.1021 8.1210 12.2047 12.2069 k = 0.5575 0.4006 0.3751 ( 3416 PWs) bands (ev): -24.3165 -24.3165 -18.9906 -18.9902 -14.8176 -14.8154 -14.7636 -14.7635 -8.7630 -8.7552 -8.0461 -8.0221 -7.7898 -7.7855 -7.7738 -7.7576 -2.2779 -2.0992 -2.0359 -1.9193 -1.8244 -1.7555 0.8482 0.8488 0.8727 0.8737 2.4325 2.4364 2.4887 2.4911 2.9846 2.9886 3.2665 3.2870 7.3184 7.3664 7.5140 7.5143 8.0771 8.0953 12.2099 12.2120 k = 0.5588 0.4107 0.3846 ( 3415 PWs) bands (ev): -24.3164 -24.3164 -18.9891 -18.9888 -14.8183 -14.8163 -14.7645 -14.7645 -8.7703 -8.7630 -8.0468 -8.0240 -7.7906 -7.7864 -7.7753 -7.7600 -2.2622 -2.0879 -2.0266 -1.9056 -1.8228 -1.7633 0.8477 0.8483 0.8714 0.8722 2.4439 2.4476 2.4934 2.4955 2.9897 2.9934 3.2754 3.2948 7.2985 7.3414 7.4906 7.4924 8.0556 8.0729 12.2138 12.2157 k = 0.5601 0.4208 0.3941 ( 3413 PWs) bands (ev): -24.3163 -24.3163 -18.9879 -18.9876 -14.8188 -14.8170 -14.7652 -14.7652 -8.7765 -8.7697 -8.0472 -8.0258 -7.7910 -7.7871 -7.7766 -7.7622 -2.2476 -2.0803 -2.0174 -1.8942 -1.8217 -1.7720 0.8478 0.8483 0.8706 0.8713 2.4539 2.4574 2.4973 2.4991 2.9941 2.9975 3.2824 3.3005 7.2819 7.3198 7.4716 7.4749 8.0377 8.0537 12.2166 12.2184 k = 0.5615 0.4310 0.4036 ( 3417 PWs) bands (ev): -24.3163 -24.3163 -18.9870 -18.9867 -14.8192 -14.8176 -14.7656 -14.7656 -8.7814 -8.7752 -8.0473 -8.0274 -7.7910 -7.7875 -7.7776 -7.7642 -2.2341 -2.0763 -2.0081 -1.8853 -1.8217 -1.7815 0.8485 0.8489 0.8703 0.8709 2.4626 2.4658 2.5003 2.5018 2.9978 3.0010 3.2873 3.3041 7.2688 7.3021 7.4571 7.4613 8.0232 8.0379 12.2187 12.2203 Writing output data file KBrO3.save init_run : 3.77s CPU 12.08s WALL ( 1 calls) electrons : 353.32s CPU 358.84s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.90s CPU 1.99s WALL ( 1 calls) Called by electrons: c_bands : 353.21s CPU 358.48s WALL ( 1 calls) v_of_rho : 0.07s CPU 0.89s WALL ( 1 calls) v_h : 0.00s CPU 0.01s WALL ( 1 calls) v_xc : 0.06s CPU 0.63s WALL ( 1 calls) newd : 0.51s CPU 0.55s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.21s WALL ( 294 calls) cegterg : 334.81s CPU 337.30s WALL ( 721 calls) Called by sum_band: Called by *egterg: h_psi : 139.58s CPU 145.74s WALL ( 12353 calls) s_psi : 11.39s CPU 11.96s WALL ( 12353 calls) g_psi : 0.42s CPU 0.49s WALL ( 11338 calls) cdiaghg : 130.48s CPU 127.99s WALL ( 11632 calls) cegterg:over : 30.47s CPU 27.85s WALL ( 11338 calls) cegterg:upda : 5.15s CPU 7.98s WALL ( 11338 calls) cegterg:last : 5.36s CPU 6.10s WALL ( 1897 calls) Called by h_psi: h_psi:vloc : 113.78s CPU 119.14s WALL ( 12353 calls) h_psi:vnl : 25.60s CPU 26.15s WALL ( 12353 calls) add_vuspsi : 6.57s CPU 9.48s WALL ( 12353 calls) General routines calbec : 18.99s CPU 16.54s WALL ( 12353 calls) fft : 0.41s CPU 1.62s WALL ( 19 calls) ffts : 0.52s CPU 0.54s WALL ( 4 calls) fftw : 108.77s CPU 113.04s WALL ( 928524 calls) interpolate : 0.69s CPU 0.71s WALL ( 4 calls) davcio : 0.07s CPU 1.37s WALL ( 588 calls) Parallel routines fft_scatter : 75.21s CPU 77.21s WALL ( 928547 calls) PWSCF : 6m34.62s CPU 7m39.03s WALL This run was terminated on: 2:16:35 11Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=