Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:17:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Li2Si.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 55 15 2702 2702 391 Max 56 56 16 2707 2707 397 Sum 1985 1985 555 97341 97341 14177 bravais-lattice index = 14 lattice parameter (alat) = 8.3842 a.u. unit-cell volume = 689.8049 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.384194 celldm(2)= 1.000000 celldm(3)= 1.478568 celldm(4)= 0.344628 celldm(5)= 0.344628 celldm(6)= 0.506005 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.506005 0.862530 0.000000 ) a(3) = ( 0.509556 0.291837 1.356963 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.586652 -0.249343 ) b(2) = ( 0.000000 1.159380 -0.249343 ) b(3) = ( 0.000000 0.000000 0.736940 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Li 3.00 6.94100 Li( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 354 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 2) = ( 0.0111111 0.0063636 -0.0055410), wk = 0.0028249 k( 3) = ( 0.0222222 0.0127273 -0.0110819), wk = 0.0028249 k( 4) = ( 0.0333333 0.0190909 -0.0166229), wk = 0.0028249 k( 5) = ( 0.0444444 0.0254545 -0.0221638), wk = 0.0028249 k( 6) = ( 0.0555556 0.0318182 -0.0277048), wk = 0.0028249 k( 7) = ( 0.0666667 0.0381818 -0.0332458), wk = 0.0028249 k( 8) = ( 0.0777778 0.0445455 -0.0387867), wk = 0.0028249 k( 9) = ( 0.0888889 0.0509091 -0.0443277), wk = 0.0028249 k( 10) = ( 0.1000000 0.0572727 -0.0498686), wk = 0.0028249 k( 11) = ( 0.1111111 0.0636364 -0.0554096), wk = 0.0028249 k( 12) = ( 0.1222222 0.0700000 -0.0609505), wk = 0.0028249 k( 13) = ( 0.1333333 0.0763636 -0.0664915), wk = 0.0028249 k( 14) = ( 0.1444444 0.0827273 -0.0720325), wk = 0.0028249 k( 15) = ( 0.1555556 0.0890909 -0.0775734), wk = 0.0028249 k( 16) = ( 0.1666667 0.0954545 -0.0831144), wk = 0.0028249 k( 17) = ( 0.1777778 0.1018182 -0.0886553), wk = 0.0028249 k( 18) = ( 0.1888889 0.1081818 -0.0941963), wk = 0.0028249 k( 19) = ( 0.2000000 0.1145455 -0.0997373), wk = 0.0028249 k( 20) = ( 0.2111111 0.1209091 -0.1052782), wk = 0.0028249 k( 21) = ( 0.2222222 0.1272727 -0.1108192), wk = 0.0028249 k( 22) = ( 0.2333333 0.1336364 -0.1163601), wk = 0.0028249 k( 23) = ( 0.2444444 0.1400000 -0.1219011), wk = 0.0028249 k( 24) = ( 0.2555556 0.1463636 -0.1274421), wk = 0.0028249 k( 25) = ( 0.2666667 0.1527273 -0.1329830), wk = 0.0028249 k( 26) = ( 0.2777778 0.1590909 -0.1385240), wk = 0.0028249 k( 27) = ( 0.2888889 0.1654545 -0.1440649), wk = 0.0028249 k( 28) = ( 0.3000000 0.1718182 -0.1496059), wk = 0.0028249 k( 29) = ( 0.3111111 0.1781818 -0.1551468), wk = 0.0028249 k( 30) = ( 0.3222222 0.1845455 -0.1606878), wk = 0.0028249 k( 31) = ( 0.3333333 0.1909091 -0.1662288), wk = 0.0028249 k( 32) = ( 0.3444444 0.1972727 -0.1717697), wk = 0.0028249 k( 33) = ( 0.3555556 0.2036364 -0.1773107), wk = 0.0028249 k( 34) = ( 0.3666667 0.2100000 -0.1828516), wk = 0.0028249 k( 35) = ( 0.3777778 0.2163636 -0.1883926), wk = 0.0028249 k( 36) = ( 0.3888889 0.2227273 -0.1939336), wk = 0.0028249 k( 37) = ( 0.4000000 0.2290909 -0.1994745), wk = 0.0028249 k( 38) = ( 0.4111111 0.2354545 -0.2050155), wk = 0.0028249 k( 39) = ( 0.4222222 0.2418182 -0.2105564), wk = 0.0028249 k( 40) = ( 0.4333333 0.2481818 -0.2160974), wk = 0.0028249 k( 41) = ( 0.4444444 0.2545455 -0.2216383), wk = 0.0028249 k( 42) = ( 0.4555556 0.2609091 -0.2271793), wk = 0.0028249 k( 43) = ( 0.4666667 0.2672727 -0.2327203), wk = 0.0028249 k( 44) = ( 0.4777778 0.2736364 -0.2382612), wk = 0.0028249 k( 45) = ( 0.4888889 0.2800000 -0.2438022), wk = 0.0028249 k( 46) = ( 0.5000000 0.2863636 -0.2493431), wk = 0.0028249 k( 47) = ( 0.5000000 0.2863636 -0.2493431), wk = 0.0028249 k( 48) = ( 0.5044734 0.2889257 -0.2374305), wk = 0.0028249 k( 49) = ( 0.5089467 0.2914877 -0.2255178), wk = 0.0028249 k( 50) = ( 0.5134201 0.2940497 -0.2136051), wk = 0.0028249 k( 51) = ( 0.5178934 0.2966117 -0.2016924), wk = 0.0028249 k( 52) = ( 0.5223668 0.2991737 -0.1897797), wk = 0.0028249 k( 53) = ( 0.5268401 0.3017357 -0.1778671), wk = 0.0028249 k( 54) = ( 0.5313135 0.3042977 -0.1659544), wk = 0.0028249 k( 55) = ( 0.5357868 0.3068597 -0.1540417), wk = 0.0028249 k( 56) = ( 0.5402602 0.3094218 -0.1421290), wk = 0.0028249 k( 57) = ( 0.5447336 0.3119838 -0.1302163), wk = 0.0028249 k( 58) = ( 0.5447336 0.3119838 -0.1302163), wk = 0.0028249 k( 59) = ( 0.5423792 0.3106353 -0.1170930), wk = 0.0028249 k( 60) = ( 0.5400248 0.3092869 -0.1039697), wk = 0.0028249 k( 61) = ( 0.5376704 0.3079385 -0.0908464), wk = 0.0028249 k( 62) = ( 0.5353160 0.3065900 -0.0777231), wk = 0.0028249 k( 63) = ( 0.5329616 0.3052416 -0.0645997), wk = 0.0028249 k( 64) = ( 0.5306072 0.3038932 -0.0514764), wk = 0.0028249 k( 65) = ( 0.5282528 0.3025448 -0.0383531), wk = 0.0028249 k( 66) = ( 0.5258984 0.3011963 -0.0252298), wk = 0.0028249 k( 67) = ( 0.5235440 0.2998479 -0.0121064), wk = 0.0028249 k( 68) = ( 0.5211896 0.2984995 0.0010169), wk = 0.0028249 k( 69) = ( 0.5188352 0.2971511 0.0141402), wk = 0.0028249 k( 70) = ( 0.5164808 0.2958026 0.0272635), wk = 0.0028249 k( 71) = ( 0.5141264 0.2944542 0.0403869), wk = 0.0028249 k( 72) = ( 0.5117720 0.2931058 0.0535102), wk = 0.0028249 k( 73) = ( 0.5094176 0.2917573 0.0666335), wk = 0.0028249 k( 74) = ( 0.5070632 0.2904089 0.0797568), wk = 0.0028249 k( 75) = ( 0.5047088 0.2890605 0.0928801), wk = 0.0028249 k( 76) = ( 0.5023544 0.2877121 0.1060035), wk = 0.0028249 k( 77) = ( 0.5000000 0.2863636 0.1191268), wk = 0.0028249 k( 78) = ( 0.5000000 0.2863636 0.1191268), wk = 0.0028249 k( 79) = ( 0.5068285 0.2744409 0.1191268), wk = 0.0028249 k( 80) = ( 0.5136569 0.2625182 0.1191268), wk = 0.0028249 k( 81) = ( 0.5204854 0.2505955 0.1191268), wk = 0.0028249 k( 82) = ( 0.5273139 0.2386728 0.1191268), wk = 0.0028249 k( 83) = ( 0.5341423 0.2267500 0.1191268), wk = 0.0028249 k( 84) = ( 0.5409708 0.2148273 0.1191268), wk = 0.0028249 k( 85) = ( 0.5477993 0.2029046 0.1191268), wk = 0.0028249 k( 86) = ( 0.5546277 0.1909819 0.1191268), wk = 0.0028249 k( 87) = ( 0.5614562 0.1790592 0.1191268), wk = 0.0028249 k( 88) = ( 0.5682847 0.1671364 0.1191268), wk = 0.0028249 k( 89) = ( 0.5751131 0.1552137 0.1191268), wk = 0.0028249 k( 90) = ( 0.5819416 0.1432910 0.1191268), wk = 0.0028249 k( 91) = ( 0.5887701 0.1313683 0.1191268), wk = 0.0028249 k( 92) = ( 0.5955985 0.1194456 0.1191268), wk = 0.0028249 k( 93) = ( 0.6024270 0.1075228 0.1191268), wk = 0.0028249 k( 94) = ( 0.6092555 0.0956001 0.1191268), wk = 0.0028249 k( 95) = ( 0.6160839 0.0836774 0.1191268), wk = 0.0028249 k( 96) = ( 0.6229124 0.0717547 0.1191268), wk = 0.0028249 k( 97) = ( 0.6297409 0.0598320 0.1191268), wk = 0.0028249 k( 98) = ( 0.6365693 0.0479093 0.1191268), wk = 0.0028249 k( 99) = ( 0.6433978 0.0359865 0.1191268), wk = 0.0028249 k( 100) = ( 0.6502263 0.0240638 0.1191268), wk = 0.0028249 k( 101) = ( 0.6570547 0.0121411 0.1191268), wk = 0.0028249 k( 102) = ( 0.6638832 0.0002184 0.1191268), wk = 0.0028249 k( 103) = ( 0.6707117 -0.0117043 0.1191268), wk = 0.0028249 k( 104) = ( 0.6775401 -0.0236271 0.1191268), wk = 0.0028249 k( 105) = ( 0.6843686 -0.0355498 0.1191268), wk = 0.0028249 k( 106) = ( 0.6911971 -0.0474725 0.1191268), wk = 0.0028249 k( 107) = ( 0.6980255 -0.0593952 0.1191268), wk = 0.0028249 k( 108) = ( 0.3019745 -0.5272570 0.3684699), wk = 0.0028249 k( 109) = ( 0.2951114 -0.5152739 0.3684699), wk = 0.0028249 k( 110) = ( 0.2882484 -0.5032908 0.3684699), wk = 0.0028249 k( 111) = ( 0.2813853 -0.4913077 0.3684699), wk = 0.0028249 k( 112) = ( 0.2745223 -0.4793246 0.3684699), wk = 0.0028249 k( 113) = ( 0.2676592 -0.4673414 0.3684699), wk = 0.0028249 k( 114) = ( 0.2607961 -0.4553583 0.3684699), wk = 0.0028249 k( 115) = ( 0.2539331 -0.4433752 0.3684699), wk = 0.0028249 k( 116) = ( 0.2470700 -0.4313921 0.3684699), wk = 0.0028249 k( 117) = ( 0.2402070 -0.4194090 0.3684699), wk = 0.0028249 k( 118) = ( 0.2333439 -0.4074259 0.3684699), wk = 0.0028249 k( 119) = ( 0.2264809 -0.3954428 0.3684699), wk = 0.0028249 k( 120) = ( 0.2196178 -0.3834597 0.3684699), wk = 0.0028249 k( 121) = ( 0.2127547 -0.3714765 0.3684699), wk = 0.0028249 k( 122) = ( 0.2058917 -0.3594934 0.3684699), wk = 0.0028249 k( 123) = ( 0.1990286 -0.3475103 0.3684699), wk = 0.0028249 k( 124) = ( 0.1921656 -0.3355272 0.3684699), wk = 0.0028249 k( 125) = ( 0.1853025 -0.3235441 0.3684699), wk = 0.0028249 k( 126) = ( 0.1784395 -0.3115610 0.3684699), wk = 0.0028249 k( 127) = ( 0.1715764 -0.2995778 0.3684699), wk = 0.0028249 k( 128) = ( 0.1647134 -0.2875947 0.3684699), wk = 0.0028249 k( 129) = ( 0.1578503 -0.2756116 0.3684699), wk = 0.0028249 k( 130) = ( 0.1509872 -0.2636285 0.3684699), wk = 0.0028249 k( 131) = ( 0.1441242 -0.2516454 0.3684699), wk = 0.0028249 k( 132) = ( 0.1372611 -0.2396623 0.3684699), wk = 0.0028249 k( 133) = ( 0.1303981 -0.2276792 0.3684699), wk = 0.0028249 k( 134) = ( 0.1235350 -0.2156960 0.3684699), wk = 0.0028249 k( 135) = ( 0.1166719 -0.2037129 0.3684699), wk = 0.0028249 k( 136) = ( 0.1098089 -0.1917298 0.3684699), wk = 0.0028249 k( 137) = ( 0.1029458 -0.1797467 0.3684699), wk = 0.0028249 k( 138) = ( 0.0960828 -0.1677636 0.3684699), wk = 0.0028249 k( 139) = ( 0.0892197 -0.1557805 0.3684699), wk = 0.0028249 k( 140) = ( 0.0823567 -0.1437974 0.3684699), wk = 0.0028249 k( 141) = ( 0.0754936 -0.1318143 0.3684699), wk = 0.0028249 k( 142) = ( 0.0686306 -0.1198311 0.3684699), wk = 0.0028249 k( 143) = ( 0.0617675 -0.1078480 0.3684699), wk = 0.0028249 k( 144) = ( 0.0549045 -0.0958649 0.3684699), wk = 0.0028249 k( 145) = ( 0.0480414 -0.0838818 0.3684699), wk = 0.0028249 k( 146) = ( 0.0411783 -0.0718987 0.3684699), wk = 0.0028249 k( 147) = ( 0.0343153 -0.0599156 0.3684699), wk = 0.0028249 k( 148) = ( 0.0274522 -0.0479324 0.3684699), wk = 0.0028249 k( 149) = ( 0.0205892 -0.0359493 0.3684699), wk = 0.0028249 k( 150) = ( 0.0137261 -0.0239662 0.3684699), wk = 0.0028249 k( 151) = ( 0.0068631 -0.0119831 0.3684699), wk = 0.0028249 k( 152) = ( 0.0000000 0.0000000 0.3684699), wk = 0.0028249 k( 153) = ( 0.0000000 0.0000000 0.3684699), wk = 0.0028249 k( 154) = ( 0.0119807 0.0068617 0.3684699), wk = 0.0028249 k( 155) = ( 0.0239614 0.0137233 0.3684699), wk = 0.0028249 k( 156) = ( 0.0359421 0.0205850 0.3684699), wk = 0.0028249 k( 157) = ( 0.0479228 0.0274467 0.3684699), wk = 0.0028249 k( 158) = ( 0.0599035 0.0343084 0.3684699), wk = 0.0028249 k( 159) = ( 0.0718842 0.0411700 0.3684699), wk = 0.0028249 k( 160) = ( 0.0838649 0.0480317 0.3684699), wk = 0.0028249 k( 161) = ( 0.0958456 0.0548934 0.3684699), wk = 0.0028249 k( 162) = ( 0.1078263 0.0617550 0.3684699), wk = 0.0028249 k( 163) = ( 0.1198070 0.0686167 0.3684699), wk = 0.0028249 k( 164) = ( 0.1317877 0.0754784 0.3684699), wk = 0.0028249 k( 165) = ( 0.1437683 0.0823401 0.3684699), wk = 0.0028249 k( 166) = ( 0.1557490 0.0892017 0.3684699), wk = 0.0028249 k( 167) = ( 0.1677297 0.0960634 0.3684699), wk = 0.0028249 k( 168) = ( 0.1797104 0.1029251 0.3684699), wk = 0.0028249 k( 169) = ( 0.1916911 0.1097867 0.3684699), wk = 0.0028249 k( 170) = ( 0.2036718 0.1166484 0.3684699), wk = 0.0028249 k( 171) = ( 0.2156525 0.1235101 0.3684699), wk = 0.0028249 k( 172) = ( 0.2276332 0.1303718 0.3684699), wk = 0.0028249 k( 173) = ( 0.2396139 0.1372334 0.3684699), wk = 0.0028249 k( 174) = ( 0.2515946 0.1440951 0.3684699), wk = 0.0028249 k( 175) = ( 0.2635753 0.1509568 0.3684699), wk = 0.0028249 k( 176) = ( 0.2755560 0.1578184 0.3684699), wk = 0.0028249 k( 177) = ( 0.2875367 0.1646801 0.3684699), wk = 0.0028249 k( 178) = ( 0.2995174 0.1715418 0.3684699), wk = 0.0028249 k( 179) = ( 0.3114981 0.1784035 0.3684699), wk = 0.0028249 k( 180) = ( 0.3234788 0.1852651 0.3684699), wk = 0.0028249 k( 181) = ( 0.3354595 0.1921268 0.3684699), wk = 0.0028249 k( 182) = ( 0.3474402 0.1989885 0.3684699), wk = 0.0028249 k( 183) = ( 0.3594209 0.2058501 0.3684699), wk = 0.0028249 k( 184) = ( 0.3714016 0.2127118 0.3684699), wk = 0.0028249 k( 185) = ( 0.3833823 0.2195735 0.3684699), wk = 0.0028249 k( 186) = ( 0.3953630 0.2264352 0.3684699), wk = 0.0028249 k( 187) = ( 0.4073437 0.2332968 0.3684699), wk = 0.0028249 k( 188) = ( 0.4193244 0.2401585 0.3684699), wk = 0.0028249 k( 189) = ( 0.4313051 0.2470202 0.3684699), wk = 0.0028249 k( 190) = ( 0.4432857 0.2538818 0.3684699), wk = 0.0028249 k( 191) = ( 0.4552664 0.2607435 0.3684699), wk = 0.0028249 k( 192) = ( 0.5000000 0.2863636 -0.2493431), wk = 0.0028249 k( 193) = ( 0.5069382 0.2742494 -0.2493431), wk = 0.0028249 k( 194) = ( 0.5138763 0.2621351 -0.2493431), wk = 0.0028249 k( 195) = ( 0.5208145 0.2500209 -0.2493431), wk = 0.0028249 k( 196) = ( 0.5277527 0.2379066 -0.2493431), wk = 0.0028249 k( 197) = ( 0.5346908 0.2257924 -0.2493431), wk = 0.0028249 k( 198) = ( 0.5416290 0.2136781 -0.2493431), wk = 0.0028249 k( 199) = ( 0.5485671 0.2015639 -0.2493431), wk = 0.0028249 k( 200) = ( 0.5555053 0.1894496 -0.2493431), wk = 0.0028249 k( 201) = ( 0.5624434 0.1773354 -0.2493431), wk = 0.0028249 k( 202) = ( 0.5693816 0.1652211 -0.2493431), wk = 0.0028249 k( 203) = ( 0.5763198 0.1531069 -0.2493431), wk = 0.0028249 k( 204) = ( 0.5832579 0.1409926 -0.2493431), wk = 0.0028249 k( 205) = ( 0.5901961 0.1288784 -0.2493431), wk = 0.0028249 k( 206) = ( 0.5971343 0.1167641 -0.2493431), wk = 0.0028249 k( 207) = ( 0.6040724 0.1046499 -0.2493431), wk = 0.0028249 k( 208) = ( 0.6110106 0.0925356 -0.2493431), wk = 0.0028249 k( 209) = ( 0.6179487 0.0804214 -0.2493431), wk = 0.0028249 k( 210) = ( 0.6248869 0.0683071 -0.2493431), wk = 0.0028249 k( 211) = ( 0.6318251 0.0561929 -0.2493431), wk = 0.0028249 k( 212) = ( 0.6387632 0.0440786 -0.2493431), wk = 0.0028249 k( 213) = ( 0.6457014 0.0319644 -0.2493431), wk = 0.0028249 k( 214) = ( 0.6526395 0.0198501 -0.2493431), wk = 0.0028249 k( 215) = ( 0.3473604 -0.6065024 0.0000000), wk = 0.0028249 k( 216) = ( 0.3404132 -0.5943723 -0.0000000), wk = 0.0028249 k( 217) = ( 0.3334660 -0.5822423 0.0000000), wk = 0.0028249 k( 218) = ( 0.3265188 -0.5701122 -0.0000000), wk = 0.0028249 k( 219) = ( 0.3195716 -0.5579822 0.0000000), wk = 0.0028249 k( 220) = ( 0.3126244 -0.5458521 -0.0000000), wk = 0.0028249 k( 221) = ( 0.3056772 -0.5337221 0.0000000), wk = 0.0028249 k( 222) = ( 0.2987300 -0.5215920 -0.0000000), wk = 0.0028249 k( 223) = ( 0.2917828 -0.5094620 0.0000000), wk = 0.0028249 k( 224) = ( 0.2848356 -0.4973319 -0.0000000), wk = 0.0028249 k( 225) = ( 0.2778884 -0.4852019 0.0000000), wk = 0.0028249 k( 226) = ( 0.2709412 -0.4730718 -0.0000000), wk = 0.0028249 k( 227) = ( 0.2639939 -0.4609418 0.0000000), wk = 0.0028249 k( 228) = ( 0.2570467 -0.4488118 -0.0000000), wk = 0.0028249 k( 229) = ( 0.2500995 -0.4366817 0.0000000), wk = 0.0028249 k( 230) = ( 0.2431523 -0.4245517 -0.0000000), wk = 0.0028249 k( 231) = ( 0.2362051 -0.4124216 -0.0000000), wk = 0.0028249 k( 232) = ( 0.2292579 -0.4002916 0.0000000), wk = 0.0028249 k( 233) = ( 0.2223107 -0.3881615 0.0000000), wk = 0.0028249 k( 234) = ( 0.2153635 -0.3760315 0.0000000), wk = 0.0028249 k( 235) = ( 0.2084163 -0.3639014 0.0000000), wk = 0.0028249 k( 236) = ( 0.2014691 -0.3517714 0.0000000), wk = 0.0028249 k( 237) = ( 0.1945218 -0.3396413 0.0000000), wk = 0.0028249 k( 238) = ( 0.1875746 -0.3275113 0.0000000), wk = 0.0028249 k( 239) = ( 0.1806274 -0.3153812 0.0000000), wk = 0.0028249 k( 240) = ( 0.1736802 -0.3032512 0.0000000), wk = 0.0028249 k( 241) = ( 0.1667330 -0.2911211 0.0000000), wk = 0.0028249 k( 242) = ( 0.1597858 -0.2789911 0.0000000), wk = 0.0028249 k( 243) = ( 0.1528386 -0.2668610 0.0000000), wk = 0.0028249 k( 244) = ( 0.1458914 -0.2547310 0.0000000), wk = 0.0028249 k( 245) = ( 0.1389442 -0.2426009 0.0000000), wk = 0.0028249 k( 246) = ( 0.1319970 -0.2304709 0.0000000), wk = 0.0028249 k( 247) = ( 0.1250498 -0.2183409 0.0000000), wk = 0.0028249 k( 248) = ( 0.1181026 -0.2062108 0.0000000), wk = 0.0028249 k( 249) = ( 0.1111553 -0.1940808 0.0000000), wk = 0.0028249 k( 250) = ( 0.1042081 -0.1819507 -0.0000000), wk = 0.0028249 k( 251) = ( 0.0972609 -0.1698207 -0.0000000), wk = 0.0028249 k( 252) = ( 0.0903137 -0.1576906 0.0000000), wk = 0.0028249 k( 253) = ( 0.0833665 -0.1455606 0.0000000), wk = 0.0028249 k( 254) = ( 0.0764193 -0.1334305 0.0000000), wk = 0.0028249 k( 255) = ( 0.0694721 -0.1213005 0.0000000), wk = 0.0028249 k( 256) = ( 0.0625249 -0.1091704 0.0000000), wk = 0.0028249 k( 257) = ( 0.0555777 -0.0970404 0.0000000), wk = 0.0028249 k( 258) = ( 0.0486305 -0.0849103 -0.0000000), wk = 0.0028249 k( 259) = ( 0.0416832 -0.0727803 -0.0000000), wk = 0.0028249 k( 260) = ( 0.0347360 -0.0606502 -0.0000000), wk = 0.0028249 k( 261) = ( 0.0277888 -0.0485202 -0.0000000), wk = 0.0028249 k( 262) = ( 0.0208416 -0.0363901 0.0000000), wk = 0.0028249 k( 263) = ( 0.0138944 -0.0242601 -0.0000000), wk = 0.0028249 k( 264) = ( 0.0069472 -0.0121300 -0.0000000), wk = 0.0028249 k( 265) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 266) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 267) = ( 0.0119048 -0.0069840 -0.0029684), wk = 0.0028249 k( 268) = ( 0.0238095 -0.0139679 -0.0059367), wk = 0.0028249 k( 269) = ( 0.0357143 -0.0209519 -0.0089051), wk = 0.0028249 k( 270) = ( 0.0476191 -0.0279358 -0.0118735), wk = 0.0028249 k( 271) = ( 0.0595238 -0.0349198 -0.0148419), wk = 0.0028249 k( 272) = ( 0.0714286 -0.0419037 -0.0178102), wk = 0.0028249 k( 273) = ( 0.0833333 -0.0488877 -0.0207786), wk = 0.0028249 k( 274) = ( 0.0952381 -0.0558716 -0.0237470), wk = 0.0028249 k( 275) = ( 0.1071429 -0.0628556 -0.0267153), wk = 0.0028249 k( 276) = ( 0.1190476 -0.0698396 -0.0296837), wk = 0.0028249 k( 277) = ( 0.1309524 -0.0768235 -0.0326521), wk = 0.0028249 k( 278) = ( 0.1428571 -0.0838075 -0.0356204), wk = 0.0028249 k( 279) = ( 0.1547619 -0.0907914 -0.0385888), wk = 0.0028249 k( 280) = ( 0.1666667 -0.0977754 -0.0415572), wk = 0.0028249 k( 281) = ( 0.1785714 -0.1047593 -0.0445256), wk = 0.0028249 k( 282) = ( 0.1904762 -0.1117433 -0.0474939), wk = 0.0028249 k( 283) = ( 0.2023810 -0.1187272 -0.0504623), wk = 0.0028249 k( 284) = ( 0.2142857 -0.1257112 -0.0534307), wk = 0.0028249 k( 285) = ( 0.2261905 -0.1326952 -0.0563990), wk = 0.0028249 k( 286) = ( 0.2380952 -0.1396791 -0.0593674), wk = 0.0028249 k( 287) = ( 0.2500000 -0.1466631 -0.0623358), wk = 0.0028249 k( 288) = ( 0.2619048 -0.1536470 -0.0653042), wk = 0.0028249 k( 289) = ( 0.2738095 -0.1606310 -0.0682725), wk = 0.0028249 k( 290) = ( 0.2857143 -0.1676149 -0.0712409), wk = 0.0028249 k( 291) = ( 0.2976190 -0.1745989 -0.0742093), wk = 0.0028249 k( 292) = ( 0.3095238 -0.1815828 -0.0771776), wk = 0.0028249 k( 293) = ( 0.3214286 -0.1885668 -0.0801460), wk = 0.0028249 k( 294) = ( 0.3333333 -0.1955507 -0.0831144), wk = 0.0028249 k( 295) = ( 0.3452381 -0.2025347 -0.0860828), wk = 0.0028249 k( 296) = ( 0.3571429 -0.2095187 -0.0890511), wk = 0.0028249 k( 297) = ( 0.3690476 -0.2165026 -0.0920195), wk = 0.0028249 k( 298) = ( 0.3809524 -0.2234866 -0.0949879), wk = 0.0028249 k( 299) = ( 0.3928571 -0.2304705 -0.0979562), wk = 0.0028249 k( 300) = ( 0.4047619 -0.2374545 -0.1009246), wk = 0.0028249 k( 301) = ( 0.4166667 -0.2444384 -0.1038930), wk = 0.0028249 k( 302) = ( 0.4285714 -0.2514224 -0.1068613), wk = 0.0028249 k( 303) = ( 0.4404762 -0.2584063 -0.1098297), wk = 0.0028249 k( 304) = ( 0.4523810 -0.2653903 -0.1127981), wk = 0.0028249 k( 305) = ( 0.4642857 -0.2723743 -0.1157665), wk = 0.0028249 k( 306) = ( 0.4761905 -0.2793582 -0.1187348), wk = 0.0028249 k( 307) = ( 0.4880952 -0.2863422 -0.1217032), wk = 0.0028249 k( 308) = ( 0.5000000 -0.2933261 -0.1246716), wk = 0.0028249 k( 309) = ( 0.5000000 -0.2933261 0.2437984), wk = 0.0028249 k( 310) = ( 0.4888889 -0.2868078 0.2383806), wk = 0.0028249 k( 311) = ( 0.4777778 -0.2802894 0.2329629), wk = 0.0028249 k( 312) = ( 0.4666667 -0.2737710 0.2275451), wk = 0.0028249 k( 313) = ( 0.4555556 -0.2672527 0.2221274), wk = 0.0028249 k( 314) = ( 0.4444444 -0.2607343 0.2167097), wk = 0.0028249 k( 315) = ( 0.4333333 -0.2542160 0.2112919), wk = 0.0028249 k( 316) = ( 0.4222222 -0.2476976 0.2058742), wk = 0.0028249 k( 317) = ( 0.4111111 -0.2411793 0.2004564), wk = 0.0028249 k( 318) = ( 0.4000000 -0.2346609 0.1950387), wk = 0.0028249 k( 319) = ( 0.3888889 -0.2281425 0.1896209), wk = 0.0028249 k( 320) = ( 0.3777778 -0.2216242 0.1842032), wk = 0.0028249 k( 321) = ( 0.3666667 -0.2151058 0.1787855), wk = 0.0028249 k( 322) = ( 0.3555556 -0.2085875 0.1733677), wk = 0.0028249 k( 323) = ( 0.3444444 -0.2020691 0.1679500), wk = 0.0028249 k( 324) = ( 0.3333333 -0.1955507 0.1625322), wk = 0.0028249 k( 325) = ( 0.3222222 -0.1890324 0.1571145), wk = 0.0028249 k( 326) = ( 0.3111111 -0.1825140 0.1516968), wk = 0.0028249 k( 327) = ( 0.3000000 -0.1759957 0.1462790), wk = 0.0028249 k( 328) = ( 0.2888889 -0.1694773 0.1408613), wk = 0.0028249 k( 329) = ( 0.2777778 -0.1629590 0.1354435), wk = 0.0028249 k( 330) = ( 0.2666667 -0.1564406 0.1300258), wk = 0.0028249 k( 331) = ( 0.2555556 -0.1499222 0.1246081), wk = 0.0028249 k( 332) = ( 0.2444444 -0.1434039 0.1191903), wk = 0.0028249 k( 333) = ( 0.2333333 -0.1368855 0.1137726), wk = 0.0028249 k( 334) = ( 0.2222222 -0.1303672 0.1083548), wk = 0.0028249 k( 335) = ( 0.2111111 -0.1238488 0.1029371), wk = 0.0028249 k( 336) = ( 0.2000000 -0.1173304 0.0975193), wk = 0.0028249 k( 337) = ( 0.1888889 -0.1108121 0.0921016), wk = 0.0028249 k( 338) = ( 0.1777778 -0.1042937 0.0866839), wk = 0.0028249 k( 339) = ( 0.1666667 -0.0977754 0.0812661), wk = 0.0028249 k( 340) = ( 0.1555556 -0.0912570 0.0758484), wk = 0.0028249 k( 341) = ( 0.1444444 -0.0847387 0.0704306), wk = 0.0028249 k( 342) = ( 0.1333333 -0.0782203 0.0650129), wk = 0.0028249 k( 343) = ( 0.1222222 -0.0717019 0.0595952), wk = 0.0028249 k( 344) = ( 0.1111111 -0.0651836 0.0541774), wk = 0.0028249 k( 345) = ( 0.1000000 -0.0586652 0.0487597), wk = 0.0028249 k( 346) = ( 0.0888889 -0.0521469 0.0433419), wk = 0.0028249 k( 347) = ( 0.0777778 -0.0456285 0.0379242), wk = 0.0028249 k( 348) = ( 0.0666667 -0.0391102 0.0325064), wk = 0.0028249 k( 349) = ( 0.0555556 -0.0325918 0.0270887), wk = 0.0028249 k( 350) = ( 0.0444444 -0.0260734 0.0216710), wk = 0.0028249 k( 351) = ( 0.0333333 -0.0195551 0.0162532), wk = 0.0028249 k( 352) = ( 0.0222222 -0.0130367 0.0108355), wk = 0.0028249 k( 353) = ( 0.0111111 -0.0065184 0.0054177), wk = 0.0028249 k( 354) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 2) = ( 0.0111111 0.0111111 0.0000000), wk = 0.0028249 k( 3) = ( 0.0222222 0.0222222 0.0000000), wk = 0.0028249 k( 4) = ( 0.0333333 0.0333333 0.0000000), wk = 0.0028249 k( 5) = ( 0.0444444 0.0444444 0.0000000), wk = 0.0028249 k( 6) = ( 0.0555556 0.0555556 -0.0000000), wk = 0.0028249 k( 7) = ( 0.0666667 0.0666667 0.0000000), wk = 0.0028249 k( 8) = ( 0.0777778 0.0777778 -0.0000000), wk = 0.0028249 k( 9) = ( 0.0888889 0.0888889 0.0000000), wk = 0.0028249 k( 10) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0028249 k( 11) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0028249 k( 12) = ( 0.1222222 0.1222222 0.0000000), wk = 0.0028249 k( 13) = ( 0.1333333 0.1333333 -0.0000000), wk = 0.0028249 k( 14) = ( 0.1444444 0.1444444 -0.0000000), wk = 0.0028249 k( 15) = ( 0.1555556 0.1555556 -0.0000000), wk = 0.0028249 k( 16) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0028249 k( 17) = ( 0.1777778 0.1777778 0.0000000), wk = 0.0028249 k( 18) = ( 0.1888889 0.1888889 -0.0000000), wk = 0.0028249 k( 19) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0028249 k( 20) = ( 0.2111111 0.2111111 0.0000000), wk = 0.0028249 k( 21) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0028249 k( 22) = ( 0.2333333 0.2333333 0.0000000), wk = 0.0028249 k( 23) = ( 0.2444444 0.2444444 0.0000000), wk = 0.0028249 k( 24) = ( 0.2555556 0.2555556 -0.0000000), wk = 0.0028249 k( 25) = ( 0.2666667 0.2666667 -0.0000000), wk = 0.0028249 k( 26) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0028249 k( 27) = ( 0.2888889 0.2888889 0.0000000), wk = 0.0028249 k( 28) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0028249 k( 29) = ( 0.3111111 0.3111111 0.0000000), wk = 0.0028249 k( 30) = ( 0.3222222 0.3222222 0.0000000), wk = 0.0028249 k( 31) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0028249 k( 32) = ( 0.3444444 0.3444444 -0.0000000), wk = 0.0028249 k( 33) = ( 0.3555556 0.3555556 0.0000000), wk = 0.0028249 k( 34) = ( 0.3666667 0.3666667 0.0000000), wk = 0.0028249 k( 35) = ( 0.3777778 0.3777778 -0.0000000), wk = 0.0028249 k( 36) = ( 0.3888889 0.3888889 -0.0000000), wk = 0.0028249 k( 37) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0028249 k( 38) = ( 0.4111111 0.4111111 0.0000000), wk = 0.0028249 k( 39) = ( 0.4222222 0.4222222 0.0000000), wk = 0.0028249 k( 40) = ( 0.4333333 0.4333333 0.0000000), wk = 0.0028249 k( 41) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0028249 k( 42) = ( 0.4555556 0.4555556 -0.0000000), wk = 0.0028249 k( 43) = ( 0.4666667 0.4666667 0.0000000), wk = 0.0028249 k( 44) = ( 0.4777778 0.4777778 0.0000000), wk = 0.0028249 k( 45) = ( 0.4888889 0.4888889 0.0000000), wk = 0.0028249 k( 46) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0028249 k( 47) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0028249 k( 48) = ( 0.5044734 0.5044734 0.0191922), wk = 0.0028249 k( 49) = ( 0.5089467 0.5089467 0.0383843), wk = 0.0028249 k( 50) = ( 0.5134201 0.5134201 0.0575765), wk = 0.0028249 k( 51) = ( 0.5178934 0.5178934 0.0767687), wk = 0.0028249 k( 52) = ( 0.5223668 0.5223668 0.0959609), wk = 0.0028249 k( 53) = ( 0.5268401 0.5268401 0.1151531), wk = 0.0028249 k( 54) = ( 0.5313135 0.5313135 0.1343452), wk = 0.0028249 k( 55) = ( 0.5357868 0.5357868 0.1535374), wk = 0.0028249 k( 56) = ( 0.5402602 0.5402602 0.1727296), wk = 0.0028249 k( 57) = ( 0.5447336 0.5447336 0.1919218), wk = 0.0028249 k( 58) = ( 0.5447336 0.5447336 0.1919218), wk = 0.0028249 k( 59) = ( 0.5423792 0.5423792 0.2081364), wk = 0.0028249 k( 60) = ( 0.5400248 0.5400248 0.2243510), wk = 0.0028249 k( 61) = ( 0.5376704 0.5376704 0.2405657), wk = 0.0028249 k( 62) = ( 0.5353160 0.5353160 0.2567803), wk = 0.0028249 k( 63) = ( 0.5329616 0.5329616 0.2729950), wk = 0.0028249 k( 64) = ( 0.5306072 0.5306072 0.2892096), wk = 0.0028249 k( 65) = ( 0.5282528 0.5282528 0.3054243), wk = 0.0028249 k( 66) = ( 0.5258984 0.5258984 0.3216389), wk = 0.0028249 k( 67) = ( 0.5235440 0.5235440 0.3378536), wk = 0.0028249 k( 68) = ( 0.5211896 0.5211896 0.3540682), wk = 0.0028249 k( 69) = ( 0.5188352 0.5188352 0.3702828), wk = 0.0028249 k( 70) = ( 0.5164808 0.5164808 0.3864975), wk = 0.0028249 k( 71) = ( 0.5141264 0.5141264 0.4027121), wk = 0.0028249 k( 72) = ( 0.5117720 0.5117720 0.4189268), wk = 0.0028249 k( 73) = ( 0.5094176 0.5094176 0.4351414), wk = 0.0028249 k( 74) = ( 0.5070632 0.5070632 0.4513561), wk = 0.0028249 k( 75) = ( 0.5047088 0.5047088 0.4675707), wk = 0.0028249 k( 76) = ( 0.5023544 0.5023544 0.4837854), wk = 0.0028249 k( 77) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028249 k( 78) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0028249 k( 79) = ( 0.5068285 0.4931715 0.5000000), wk = 0.0028249 k( 80) = ( 0.5136569 0.4863431 0.5000000), wk = 0.0028249 k( 81) = ( 0.5204854 0.4795146 0.5000000), wk = 0.0028249 k( 82) = ( 0.5273139 0.4726861 0.5000000), wk = 0.0028249 k( 83) = ( 0.5341423 0.4658577 0.5000000), wk = 0.0028249 k( 84) = ( 0.5409708 0.4590292 0.5000000), wk = 0.0028249 k( 85) = ( 0.5477993 0.4522007 0.5000000), wk = 0.0028249 k( 86) = ( 0.5546277 0.4453723 0.5000000), wk = 0.0028249 k( 87) = ( 0.5614562 0.4385438 0.5000000), wk = 0.0028249 k( 88) = ( 0.5682847 0.4317153 0.5000000), wk = 0.0028249 k( 89) = ( 0.5751131 0.4248869 0.5000000), wk = 0.0028249 k( 90) = ( 0.5819416 0.4180584 0.5000000), wk = 0.0028249 k( 91) = ( 0.5887701 0.4112299 0.5000000), wk = 0.0028249 k( 92) = ( 0.5955985 0.4044015 0.5000000), wk = 0.0028249 k( 93) = ( 0.6024270 0.3975730 0.5000000), wk = 0.0028249 k( 94) = ( 0.6092555 0.3907445 0.5000000), wk = 0.0028249 k( 95) = ( 0.6160839 0.3839161 0.5000000), wk = 0.0028249 k( 96) = ( 0.6229124 0.3770876 0.5000000), wk = 0.0028249 k( 97) = ( 0.6297409 0.3702591 0.5000000), wk = 0.0028249 k( 98) = ( 0.6365693 0.3634307 0.5000000), wk = 0.0028249 k( 99) = ( 0.6433978 0.3566022 0.5000000), wk = 0.0028249 k( 100) = ( 0.6502263 0.3497737 0.5000000), wk = 0.0028249 k( 101) = ( 0.6570547 0.3429453 0.5000000), wk = 0.0028249 k( 102) = ( 0.6638832 0.3361168 0.5000000), wk = 0.0028249 k( 103) = ( 0.6707117 0.3292883 0.5000000), wk = 0.0028249 k( 104) = ( 0.6775401 0.3224599 0.5000000), wk = 0.0028249 k( 105) = ( 0.6843686 0.3156314 0.5000000), wk = 0.0028249 k( 106) = ( 0.6911971 0.3088029 0.5000000), wk = 0.0028249 k( 107) = ( 0.6980255 0.3019745 0.5000000), wk = 0.0028249 k( 108) = ( 0.3019745 -0.3019745 0.5000000), wk = 0.0028249 k( 109) = ( 0.2951114 -0.2951114 0.5000000), wk = 0.0028249 k( 110) = ( 0.2882484 -0.2882484 0.5000000), wk = 0.0028249 k( 111) = ( 0.2813853 -0.2813853 0.5000000), wk = 0.0028249 k( 112) = ( 0.2745223 -0.2745223 0.5000000), wk = 0.0028249 k( 113) = ( 0.2676592 -0.2676592 0.5000000), wk = 0.0028249 k( 114) = ( 0.2607961 -0.2607961 0.5000000), wk = 0.0028249 k( 115) = ( 0.2539331 -0.2539331 0.5000000), wk = 0.0028249 k( 116) = ( 0.2470700 -0.2470700 0.5000000), wk = 0.0028249 k( 117) = ( 0.2402070 -0.2402070 0.5000000), wk = 0.0028249 k( 118) = ( 0.2333439 -0.2333439 0.5000000), wk = 0.0028249 k( 119) = ( 0.2264809 -0.2264808 0.5000000), wk = 0.0028249 k( 120) = ( 0.2196178 -0.2196178 0.5000000), wk = 0.0028249 k( 121) = ( 0.2127547 -0.2127547 0.5000000), wk = 0.0028249 k( 122) = ( 0.2058917 -0.2058917 0.5000000), wk = 0.0028249 k( 123) = ( 0.1990286 -0.1990286 0.5000000), wk = 0.0028249 k( 124) = ( 0.1921656 -0.1921656 0.5000000), wk = 0.0028249 k( 125) = ( 0.1853025 -0.1853025 0.5000000), wk = 0.0028249 k( 126) = ( 0.1784395 -0.1784395 0.5000000), wk = 0.0028249 k( 127) = ( 0.1715764 -0.1715764 0.5000000), wk = 0.0028249 k( 128) = ( 0.1647134 -0.1647133 0.5000000), wk = 0.0028249 k( 129) = ( 0.1578503 -0.1578503 0.5000000), wk = 0.0028249 k( 130) = ( 0.1509872 -0.1509872 0.5000000), wk = 0.0028249 k( 131) = ( 0.1441242 -0.1441242 0.5000000), wk = 0.0028249 k( 132) = ( 0.1372611 -0.1372611 0.5000000), wk = 0.0028249 k( 133) = ( 0.1303981 -0.1303981 0.5000000), wk = 0.0028249 k( 134) = ( 0.1235350 -0.1235350 0.5000000), wk = 0.0028249 k( 135) = ( 0.1166719 -0.1166719 0.5000000), wk = 0.0028249 k( 136) = ( 0.1098089 -0.1098089 0.5000000), wk = 0.0028249 k( 137) = ( 0.1029458 -0.1029458 0.5000000), wk = 0.0028249 k( 138) = ( 0.0960828 -0.0960828 0.5000000), wk = 0.0028249 k( 139) = ( 0.0892197 -0.0892197 0.5000000), wk = 0.0028249 k( 140) = ( 0.0823567 -0.0823567 0.5000000), wk = 0.0028249 k( 141) = ( 0.0754936 -0.0754936 0.5000000), wk = 0.0028249 k( 142) = ( 0.0686306 -0.0686306 0.5000000), wk = 0.0028249 k( 143) = ( 0.0617675 -0.0617675 0.5000000), wk = 0.0028249 k( 144) = ( 0.0549045 -0.0549044 0.5000000), wk = 0.0028249 k( 145) = ( 0.0480414 -0.0480414 0.5000000), wk = 0.0028249 k( 146) = ( 0.0411783 -0.0411783 0.5000000), wk = 0.0028249 k( 147) = ( 0.0343153 -0.0343153 0.5000000), wk = 0.0028249 k( 148) = ( 0.0274522 -0.0274522 0.5000000), wk = 0.0028249 k( 149) = ( 0.0205892 -0.0205892 0.5000000), wk = 0.0028249 k( 150) = ( 0.0137261 -0.0137261 0.5000000), wk = 0.0028249 k( 151) = ( 0.0068631 -0.0068631 0.5000000), wk = 0.0028249 k( 152) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028249 k( 153) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028249 k( 154) = ( 0.0119807 0.0119807 0.5081073), wk = 0.0028249 k( 155) = ( 0.0239614 0.0239614 0.5162146), wk = 0.0028249 k( 156) = ( 0.0359421 0.0359421 0.5243220), wk = 0.0028249 k( 157) = ( 0.0479228 0.0479228 0.5324293), wk = 0.0028249 k( 158) = ( 0.0599035 0.0599035 0.5405366), wk = 0.0028249 k( 159) = ( 0.0718842 0.0718842 0.5486439), wk = 0.0028249 k( 160) = ( 0.0838649 0.0838649 0.5567513), wk = 0.0028249 k( 161) = ( 0.0958456 0.0958456 0.5648586), wk = 0.0028249 k( 162) = ( 0.1078263 0.1078263 0.5729659), wk = 0.0028249 k( 163) = ( 0.1198070 0.1198070 0.5810732), wk = 0.0028249 k( 164) = ( 0.1317877 0.1317877 0.5891805), wk = 0.0028249 k( 165) = ( 0.1437683 0.1437683 0.5972879), wk = 0.0028249 k( 166) = ( 0.1557490 0.1557490 0.6053952), wk = 0.0028249 k( 167) = ( 0.1677297 0.1677297 0.6135025), wk = 0.0028249 k( 168) = ( 0.1797104 0.1797104 0.6216098), wk = 0.0028249 k( 169) = ( 0.1916911 0.1916911 0.6297171), wk = 0.0028249 k( 170) = ( 0.2036718 0.2036718 0.6378245), wk = 0.0028249 k( 171) = ( 0.2156525 0.2156525 0.6459318), wk = 0.0028249 k( 172) = ( 0.2276332 0.2276332 0.6540391), wk = 0.0028249 k( 173) = ( 0.2396139 0.2396139 0.6621464), wk = 0.0028249 k( 174) = ( 0.2515946 0.2515946 0.6702538), wk = 0.0028249 k( 175) = ( 0.2635753 0.2635753 0.6783611), wk = 0.0028249 k( 176) = ( 0.2755560 0.2755560 0.6864684), wk = 0.0028249 k( 177) = ( 0.2875367 0.2875367 0.6945757), wk = 0.0028249 k( 178) = ( 0.2995174 0.2995174 0.7026830), wk = 0.0028249 k( 179) = ( 0.3114981 0.3114981 0.7107904), wk = 0.0028249 k( 180) = ( 0.3234788 0.3234788 0.7188977), wk = 0.0028249 k( 181) = ( 0.3354595 0.3354595 0.7270050), wk = 0.0028249 k( 182) = ( 0.3474402 0.3474402 0.7351123), wk = 0.0028249 k( 183) = ( 0.3594209 0.3594209 0.7432197), wk = 0.0028249 k( 184) = ( 0.3714016 0.3714016 0.7513270), wk = 0.0028249 k( 185) = ( 0.3833823 0.3833823 0.7594343), wk = 0.0028249 k( 186) = ( 0.3953630 0.3953630 0.7675416), wk = 0.0028249 k( 187) = ( 0.4073437 0.4073437 0.7756490), wk = 0.0028249 k( 188) = ( 0.4193244 0.4193244 0.7837563), wk = 0.0028249 k( 189) = ( 0.4313051 0.4313051 0.7918636), wk = 0.0028249 k( 190) = ( 0.4432857 0.4432857 0.7999709), wk = 0.0028249 k( 191) = ( 0.4552664 0.4552664 0.8080782), wk = 0.0028249 k( 192) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0028249 k( 193) = ( 0.5069382 0.4930618 0.0000000), wk = 0.0028249 k( 194) = ( 0.5138763 0.4861237 0.0000000), wk = 0.0028249 k( 195) = ( 0.5208145 0.4791855 0.0000000), wk = 0.0028249 k( 196) = ( 0.5277527 0.4722474 -0.0000000), wk = 0.0028249 k( 197) = ( 0.5346908 0.4653092 -0.0000000), wk = 0.0028249 k( 198) = ( 0.5416290 0.4583710 0.0000000), wk = 0.0028249 k( 199) = ( 0.5485671 0.4514329 0.0000000), wk = 0.0028249 k( 200) = ( 0.5555053 0.4444947 0.0000000), wk = 0.0028249 k( 201) = ( 0.5624434 0.4375565 0.0000000), wk = 0.0028249 k( 202) = ( 0.5693816 0.4306184 0.0000000), wk = 0.0028249 k( 203) = ( 0.5763198 0.4236802 0.0000000), wk = 0.0028249 k( 204) = ( 0.5832579 0.4167421 0.0000000), wk = 0.0028249 k( 205) = ( 0.5901961 0.4098039 0.0000000), wk = 0.0028249 k( 206) = ( 0.5971343 0.4028657 0.0000000), wk = 0.0028249 k( 207) = ( 0.6040724 0.3959276 -0.0000000), wk = 0.0028249 k( 208) = ( 0.6110106 0.3889894 -0.0000000), wk = 0.0028249 k( 209) = ( 0.6179487 0.3820513 0.0000000), wk = 0.0028249 k( 210) = ( 0.6248869 0.3751131 0.0000000), wk = 0.0028249 k( 211) = ( 0.6318251 0.3681749 0.0000000), wk = 0.0028249 k( 212) = ( 0.6387632 0.3612368 0.0000000), wk = 0.0028249 k( 213) = ( 0.6457014 0.3542986 -0.0000000), wk = 0.0028249 k( 214) = ( 0.6526395 0.3473604 0.0000000), wk = 0.0028249 k( 215) = ( 0.3473604 -0.3473604 0.0000000), wk = 0.0028249 k( 216) = ( 0.3404132 -0.3404132 -0.0000000), wk = 0.0028249 k( 217) = ( 0.3334660 -0.3334660 0.0000000), wk = 0.0028249 k( 218) = ( 0.3265188 -0.3265188 0.0000000), wk = 0.0028249 k( 219) = ( 0.3195716 -0.3195716 0.0000000), wk = 0.0028249 k( 220) = ( 0.3126244 -0.3126244 0.0000000), wk = 0.0028249 k( 221) = ( 0.3056772 -0.3056772 0.0000000), wk = 0.0028249 k( 222) = ( 0.2987300 -0.2987300 0.0000000), wk = 0.0028249 k( 223) = ( 0.2917828 -0.2917828 0.0000000), wk = 0.0028249 k( 224) = ( 0.2848356 -0.2848356 -0.0000000), wk = 0.0028249 k( 225) = ( 0.2778884 -0.2778884 0.0000000), wk = 0.0028249 k( 226) = ( 0.2709412 -0.2709411 0.0000000), wk = 0.0028249 k( 227) = ( 0.2639939 -0.2639939 0.0000000), wk = 0.0028249 k( 228) = ( 0.2570467 -0.2570467 0.0000000), wk = 0.0028249 k( 229) = ( 0.2500995 -0.2500995 -0.0000000), wk = 0.0028249 k( 230) = ( 0.2431523 -0.2431523 0.0000000), wk = 0.0028249 k( 231) = ( 0.2362051 -0.2362051 0.0000000), wk = 0.0028249 k( 232) = ( 0.2292579 -0.2292579 0.0000000), wk = 0.0028249 k( 233) = ( 0.2223107 -0.2223107 0.0000000), wk = 0.0028249 k( 234) = ( 0.2153635 -0.2153635 0.0000000), wk = 0.0028249 k( 235) = ( 0.2084163 -0.2084163 0.0000000), wk = 0.0028249 k( 236) = ( 0.2014691 -0.2014691 0.0000000), wk = 0.0028249 k( 237) = ( 0.1945218 -0.1945218 0.0000000), wk = 0.0028249 k( 238) = ( 0.1875746 -0.1875746 0.0000000), wk = 0.0028249 k( 239) = ( 0.1806274 -0.1806274 0.0000000), wk = 0.0028249 k( 240) = ( 0.1736802 -0.1736802 0.0000000), wk = 0.0028249 k( 241) = ( 0.1667330 -0.1667330 0.0000000), wk = 0.0028249 k( 242) = ( 0.1597858 -0.1597858 0.0000000), wk = 0.0028249 k( 243) = ( 0.1528386 -0.1528386 0.0000000), wk = 0.0028249 k( 244) = ( 0.1458914 -0.1458914 0.0000000), wk = 0.0028249 k( 245) = ( 0.1389442 -0.1389442 0.0000000), wk = 0.0028249 k( 246) = ( 0.1319970 -0.1319970 0.0000000), wk = 0.0028249 k( 247) = ( 0.1250498 -0.1250498 -0.0000000), wk = 0.0028249 k( 248) = ( 0.1181026 -0.1181025 0.0000000), wk = 0.0028249 k( 249) = ( 0.1111553 -0.1111553 0.0000000), wk = 0.0028249 k( 250) = ( 0.1042081 -0.1042081 0.0000000), wk = 0.0028249 k( 251) = ( 0.0972609 -0.0972609 0.0000000), wk = 0.0028249 k( 252) = ( 0.0903137 -0.0903137 0.0000000), wk = 0.0028249 k( 253) = ( 0.0833665 -0.0833665 0.0000000), wk = 0.0028249 k( 254) = ( 0.0764193 -0.0764193 0.0000000), wk = 0.0028249 k( 255) = ( 0.0694721 -0.0694721 0.0000000), wk = 0.0028249 k( 256) = ( 0.0625249 -0.0625249 -0.0000000), wk = 0.0028249 k( 257) = ( 0.0555777 -0.0555777 0.0000000), wk = 0.0028249 k( 258) = ( 0.0486305 -0.0486305 0.0000000), wk = 0.0028249 k( 259) = ( 0.0416832 -0.0416832 0.0000000), wk = 0.0028249 k( 260) = ( 0.0347360 -0.0347360 -0.0000000), wk = 0.0028249 k( 261) = ( 0.0277888 -0.0277888 -0.0000000), wk = 0.0028249 k( 262) = ( 0.0208416 -0.0208416 0.0000000), wk = 0.0028249 k( 263) = ( 0.0138944 -0.0138944 -0.0000000), wk = 0.0028249 k( 264) = ( 0.0069472 -0.0069472 -0.0000000), wk = 0.0028249 k( 265) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 266) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 267) = ( 0.0119048 0.0000000 -0.0000000), wk = 0.0028249 k( 268) = ( 0.0238095 0.0000000 -0.0000000), wk = 0.0028249 k( 269) = ( 0.0357143 0.0000000 0.0000000), wk = 0.0028249 k( 270) = ( 0.0476191 0.0000000 -0.0000000), wk = 0.0028249 k( 271) = ( 0.0595238 -0.0000000 0.0000000), wk = 0.0028249 k( 272) = ( 0.0714286 0.0000000 0.0000000), wk = 0.0028249 k( 273) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0028249 k( 274) = ( 0.0952381 0.0000000 -0.0000000), wk = 0.0028249 k( 275) = ( 0.1071429 -0.0000000 0.0000000), wk = 0.0028249 k( 276) = ( 0.1190476 -0.0000000 0.0000000), wk = 0.0028249 k( 277) = ( 0.1309524 0.0000000 0.0000000), wk = 0.0028249 k( 278) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0028249 k( 279) = ( 0.1547619 0.0000000 0.0000000), wk = 0.0028249 k( 280) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0028249 k( 281) = ( 0.1785714 0.0000000 0.0000000), wk = 0.0028249 k( 282) = ( 0.1904762 0.0000000 -0.0000000), wk = 0.0028249 k( 283) = ( 0.2023810 0.0000000 0.0000000), wk = 0.0028249 k( 284) = ( 0.2142857 0.0000000 0.0000000), wk = 0.0028249 k( 285) = ( 0.2261905 0.0000000 0.0000000), wk = 0.0028249 k( 286) = ( 0.2380952 -0.0000000 0.0000000), wk = 0.0028249 k( 287) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0028249 k( 288) = ( 0.2619048 0.0000000 0.0000000), wk = 0.0028249 k( 289) = ( 0.2738095 0.0000000 0.0000000), wk = 0.0028249 k( 290) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0028249 k( 291) = ( 0.2976190 0.0000000 0.0000000), wk = 0.0028249 k( 292) = ( 0.3095238 0.0000000 0.0000000), wk = 0.0028249 k( 293) = ( 0.3214286 0.0000000 0.0000000), wk = 0.0028249 k( 294) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0028249 k( 295) = ( 0.3452381 0.0000000 0.0000000), wk = 0.0028249 k( 296) = ( 0.3571429 0.0000000 0.0000000), wk = 0.0028249 k( 297) = ( 0.3690476 0.0000000 0.0000000), wk = 0.0028249 k( 298) = ( 0.3809524 0.0000000 -0.0000000), wk = 0.0028249 k( 299) = ( 0.3928571 0.0000000 0.0000000), wk = 0.0028249 k( 300) = ( 0.4047619 0.0000000 0.0000000), wk = 0.0028249 k( 301) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0028249 k( 302) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0028249 k( 303) = ( 0.4404762 0.0000000 0.0000000), wk = 0.0028249 k( 304) = ( 0.4523810 0.0000000 0.0000000), wk = 0.0028249 k( 305) = ( 0.4642857 0.0000000 0.0000000), wk = 0.0028249 k( 306) = ( 0.4761905 -0.0000000 0.0000000), wk = 0.0028249 k( 307) = ( 0.4880952 0.0000000 0.0000000), wk = 0.0028249 k( 308) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0028249 k( 309) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0028249 k( 310) = ( 0.4888889 0.0000000 0.4888889), wk = 0.0028249 k( 311) = ( 0.4777778 0.0000000 0.4777778), wk = 0.0028249 k( 312) = ( 0.4666667 0.0000000 0.4666667), wk = 0.0028249 k( 313) = ( 0.4555556 0.0000000 0.4555556), wk = 0.0028249 k( 314) = ( 0.4444444 0.0000000 0.4444444), wk = 0.0028249 k( 315) = ( 0.4333333 0.0000000 0.4333333), wk = 0.0028249 k( 316) = ( 0.4222222 0.0000000 0.4222222), wk = 0.0028249 k( 317) = ( 0.4111111 0.0000000 0.4111111), wk = 0.0028249 k( 318) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0028249 k( 319) = ( 0.3888889 0.0000000 0.3888889), wk = 0.0028249 k( 320) = ( 0.3777778 0.0000000 0.3777778), wk = 0.0028249 k( 321) = ( 0.3666667 0.0000000 0.3666667), wk = 0.0028249 k( 322) = ( 0.3555556 0.0000000 0.3555556), wk = 0.0028249 k( 323) = ( 0.3444444 0.0000000 0.3444444), wk = 0.0028249 k( 324) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0028249 k( 325) = ( 0.3222222 0.0000000 0.3222222), wk = 0.0028249 k( 326) = ( 0.3111111 -0.0000000 0.3111111), wk = 0.0028249 k( 327) = ( 0.3000000 0.0000000 0.3000000), wk = 0.0028249 k( 328) = ( 0.2888889 0.0000000 0.2888889), wk = 0.0028249 k( 329) = ( 0.2777778 0.0000000 0.2777778), wk = 0.0028249 k( 330) = ( 0.2666667 0.0000000 0.2666667), wk = 0.0028249 k( 331) = ( 0.2555556 0.0000000 0.2555556), wk = 0.0028249 k( 332) = ( 0.2444444 0.0000000 0.2444444), wk = 0.0028249 k( 333) = ( 0.2333333 0.0000000 0.2333333), wk = 0.0028249 k( 334) = ( 0.2222222 0.0000000 0.2222222), wk = 0.0028249 k( 335) = ( 0.2111111 0.0000000 0.2111111), wk = 0.0028249 k( 336) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0028249 k( 337) = ( 0.1888889 0.0000000 0.1888889), wk = 0.0028249 k( 338) = ( 0.1777778 0.0000000 0.1777778), wk = 0.0028249 k( 339) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0028249 k( 340) = ( 0.1555556 0.0000000 0.1555556), wk = 0.0028249 k( 341) = ( 0.1444444 -0.0000000 0.1444444), wk = 0.0028249 k( 342) = ( 0.1333333 0.0000000 0.1333333), wk = 0.0028249 k( 343) = ( 0.1222222 0.0000000 0.1222222), wk = 0.0028249 k( 344) = ( 0.1111111 0.0000000 0.1111111), wk = 0.0028249 k( 345) = ( 0.1000000 0.0000000 0.1000000), wk = 0.0028249 k( 346) = ( 0.0888889 0.0000000 0.0888889), wk = 0.0028249 k( 347) = ( 0.0777778 0.0000000 0.0777778), wk = 0.0028249 k( 348) = ( 0.0666667 0.0000000 0.0666667), wk = 0.0028249 k( 349) = ( 0.0555556 0.0000000 0.0555556), wk = 0.0028249 k( 350) = ( 0.0444444 0.0000000 0.0444444), wk = 0.0028249 k( 351) = ( 0.0333333 -0.0000000 0.0333333), wk = 0.0028249 k( 352) = ( 0.0222222 0.0000000 0.0222222), wk = 0.0028249 k( 353) = ( 0.0111111 0.0000000 0.0111111), wk = 0.0028249 k( 354) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 Dense grid: 97341 G-vectors FFT dimensions: ( 60, 60, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 694, 28) NL pseudopotentials 0.66 Mb ( 347, 124) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 2704) G-vector shells 0.02 Mb ( 2510) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.19 Mb ( 694, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.11 Mb ( 124, 2, 28) The potential is recalculated from file : ./Li2Si.save/charge-density.dat Starting wfc are 56 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.1 secs Computing kpt #: 2 total cpu time spent up to now is 2.6 secs Computing kpt #: 3 total cpu time spent up to now is 3.2 secs Computing kpt #: 4 total cpu time spent up to now is 3.8 secs Computing kpt #: 5 total cpu time spent up to now is 4.4 secs Computing kpt #: 6 total cpu time spent up to now is 4.9 secs Computing kpt #: 7 total cpu time spent up to now is 5.4 secs Computing kpt #: 8 total cpu time spent up to now is 5.9 secs Computing kpt #: 9 total cpu time spent up to now is 6.4 secs Computing kpt #: 10 total cpu time spent up to now is 7.0 secs Computing kpt #: 11 total cpu time spent up to now is 7.5 secs Computing kpt #: 12 total cpu time spent up to now is 8.0 secs Computing kpt #: 13 total cpu time spent up to now is 8.6 secs Computing kpt #: 14 total cpu time spent up to now is 9.1 secs Computing kpt #: 15 total cpu time spent up to now is 9.6 secs Computing kpt #: 16 total cpu time spent up to now is 10.2 secs Computing kpt #: 17 total cpu time spent up to now is 10.8 secs Computing kpt #: 18 total cpu time spent up to now is 11.3 secs Computing kpt #: 19 total cpu time spent up to now is 11.9 secs Computing kpt #: 20 total cpu time spent up to now is 12.5 secs Computing kpt #: 21 total cpu time spent up to now is 13.1 secs Computing kpt #: 22 total cpu time spent up to now is 13.7 secs Computing kpt #: 23 total cpu time spent up to now is 14.3 secs Computing kpt #: 24 total cpu time spent up to now is 14.9 secs Computing kpt #: 25 total cpu time spent up to now is 15.4 secs Computing kpt #: 26 total cpu time spent up to now is 15.9 secs Computing kpt #: 27 total cpu time spent up to now is 16.4 secs Computing kpt #: 28 total cpu time spent up to now is 16.9 secs Computing kpt #: 29 total cpu time spent up to now is 17.4 secs Computing kpt #: 30 total cpu time spent up to now is 17.9 secs Computing kpt #: 31 total cpu time spent up to now is 18.3 secs Computing kpt #: 32 total cpu time spent up to now is 18.8 secs Computing kpt #: 33 total cpu time spent up to now is 19.3 secs Computing kpt #: 34 total cpu time spent up to now is 19.8 secs Computing kpt #: 35 total cpu time spent up to now is 20.2 secs Computing kpt #: 36 total cpu time spent up to now is 20.8 secs Computing kpt #: 37 total cpu time spent up to now is 21.4 secs Computing kpt #: 38 total cpu time spent up to now is 22.0 secs Computing kpt #: 39 total cpu time spent up to now is 22.6 secs Computing kpt #: 40 total cpu time spent up to now is 23.2 secs Computing kpt #: 41 total cpu time spent up to now is 23.8 secs Computing kpt #: 42 total cpu time spent up to now is 24.4 secs Computing kpt #: 43 total cpu time spent up to now is 25.0 secs Computing kpt #: 44 total cpu time spent up to now is 25.6 secs Computing kpt #: 45 total cpu time spent up to now is 26.2 secs Computing kpt #: 46 total cpu time spent up to now is 26.8 secs Computing kpt #: 47 total cpu time spent up to now is 27.3 secs Computing kpt #: 48 total cpu time spent up to now is 27.9 secs Computing kpt #: 49 total cpu time spent up to now is 28.5 secs Computing kpt #: 50 total cpu time spent up to now is 29.1 secs Computing kpt #: 51 total cpu time spent up to now is 29.6 secs Computing kpt #: 52 total cpu time spent up to now is 30.1 secs Computing kpt #: 53 total cpu time spent up to now is 30.6 secs Computing kpt #: 54 total cpu time spent up to now is 31.0 secs Computing kpt #: 55 total cpu time spent up to now is 31.5 secs Computing kpt #: 56 total cpu time spent up to now is 32.0 secs Computing kpt #: 57 total cpu time spent up to now is 32.5 secs Computing kpt #: 58 total cpu time spent up to now is 32.9 secs Computing kpt #: 59 total cpu time spent up to now is 33.4 secs Computing kpt #: 60 total cpu time spent up to now is 33.8 secs Computing kpt #: 61 total cpu time spent up to now is 34.3 secs Computing kpt #: 62 total cpu time spent up to now is 34.7 secs Computing kpt #: 63 total cpu time spent up to now is 35.2 secs Computing kpt #: 64 total cpu time spent up to now is 35.6 secs Computing kpt #: 65 total cpu time spent up to now is 36.1 secs Computing kpt #: 66 total cpu time spent up to now is 36.5 secs Computing kpt #: 67 total cpu time spent up to now is 37.0 secs Computing kpt #: 68 total cpu time spent up to now is 37.4 secs Computing kpt #: 69 total cpu time spent up to now is 37.8 secs Computing kpt #: 70 total cpu time spent up to now is 38.3 secs Computing kpt #: 71 total cpu time spent up to now is 38.7 secs Computing kpt #: 72 total cpu time spent up to now is 39.2 secs Computing kpt #: 73 total cpu time spent up to now is 39.6 secs Computing kpt #: 74 total cpu time spent up to now is 40.0 secs Computing kpt #: 75 total cpu time spent up to now is 40.4 secs Computing kpt #: 76 total cpu time spent up to now is 40.9 secs Computing kpt #: 77 total cpu time spent up to now is 41.3 secs Computing kpt #: 78 total cpu time spent up to now is 41.7 secs Computing kpt #: 79 total cpu time spent up to now is 42.1 secs Computing kpt #: 80 total cpu time spent up to now is 42.5 secs Computing kpt #: 81 total cpu time spent up to now is 43.0 secs Computing kpt #: 82 total cpu time spent up to now is 43.4 secs Computing kpt #: 83 total cpu time spent up to now is 43.8 secs Computing kpt #: 84 total cpu time spent up to now is 44.3 secs Computing kpt #: 85 total cpu time spent up to now is 44.7 secs Computing kpt #: 86 total cpu time spent up to now is 45.1 secs Computing kpt #: 87 total cpu time spent up to now is 45.5 secs Computing kpt #: 88 total cpu time spent up to now is 46.0 secs Computing kpt #: 89 total cpu time spent up to now is 46.4 secs Computing kpt #: 90 total cpu time spent up to now is 46.8 secs Computing kpt #: 91 total cpu time spent up to now is 47.3 secs Computing kpt #: 92 total cpu time spent up to now is 47.7 secs Computing kpt #: 93 total cpu time spent up to now is 48.2 secs Computing kpt #: 94 total cpu time spent up to now is 48.6 secs Computing kpt #: 95 total cpu time spent up to now is 49.1 secs Computing kpt #: 96 total cpu time spent up to now is 49.5 secs Computing kpt #: 97 total cpu time spent up to now is 50.0 secs Computing kpt #: 98 total cpu time spent up to now is 50.5 secs Computing kpt #: 99 total cpu time spent up to now is 51.0 secs Computing kpt #: 100 total cpu time spent up to now is 51.6 secs Computing kpt #: 101 total cpu time spent up to now is 52.1 secs Computing kpt #: 102 total cpu time spent up to now is 52.6 secs Computing kpt #: 103 total cpu time spent up to now is 53.1 secs Computing kpt #: 104 total cpu time spent up to now is 53.6 secs Computing kpt #: 105 total cpu time spent up to now is 54.1 secs Computing kpt #: 106 total cpu time spent up to now is 54.6 secs Computing kpt #: 107 total cpu time spent up to now is 55.1 secs Computing kpt #: 108 total cpu time spent up to now is 55.6 secs Computing kpt #: 109 total cpu time spent up to now is 56.1 secs Computing kpt #: 110 total cpu time spent up to now is 56.6 secs Computing kpt #: 111 total cpu time spent up to now is 57.1 secs Computing kpt #: 112 total cpu time spent up to now is 57.7 secs Computing kpt #: 113 total cpu time spent up to now is 58.2 secs Computing kpt #: 114 total cpu time spent up to now is 58.7 secs Computing kpt #: 115 total cpu time spent up to now is 59.2 secs Computing kpt #: 116 total cpu time spent up to now is 59.7 secs Computing kpt #: 117 total cpu time spent up to now is 60.2 secs Computing kpt #: 118 total cpu time spent up to now is 60.7 secs Computing kpt #: 119 total cpu time spent up to now is 61.2 secs Computing kpt #: 120 total cpu time spent up to now is 61.7 secs Computing kpt #: 121 total cpu time spent up to now is 62.2 secs Computing kpt #: 122 total cpu time spent up to now is 62.7 secs Computing kpt #: 123 total cpu time spent up to now is 63.1 secs Computing kpt #: 124 total cpu time spent up to now is 63.6 secs Computing kpt #: 125 total cpu time spent up to now is 64.1 secs Computing kpt #: 126 total cpu time spent up to now is 64.6 secs Computing kpt #: 127 total cpu time spent up to now is 65.0 secs Computing kpt #: 128 total cpu time spent up to now is 65.5 secs Computing kpt #: 129 total cpu time spent up to now is 66.0 secs Computing kpt #: 130 total cpu time spent up to now is 66.4 secs Computing kpt #: 131 total cpu time spent up to now is 66.9 secs Computing kpt #: 132 total cpu time spent up to now is 67.4 secs Computing kpt #: 133 total cpu time spent up to now is 67.9 secs Computing kpt #: 134 total cpu time spent up to now is 68.4 secs Computing kpt #: 135 total cpu time spent up to now is 68.8 secs Computing kpt #: 136 total cpu time spent up to now is 69.3 secs Computing kpt #: 137 total cpu time spent up to now is 69.8 secs Computing kpt #: 138 total cpu time spent up to now is 70.3 secs Computing kpt #: 139 total cpu time spent up to now is 70.8 secs Computing kpt #: 140 total cpu time spent up to now is 71.3 secs Computing kpt #: 141 total cpu time spent up to now is 71.8 secs Computing kpt #: 142 total cpu time spent up to now is 72.3 secs Computing kpt #: 143 total cpu time spent up to now is 72.9 secs Computing kpt #: 144 total cpu time spent up to now is 73.4 secs Computing kpt #: 145 total cpu time spent up to now is 73.9 secs Computing kpt #: 146 total cpu time spent up to now is 74.5 secs Computing kpt #: 147 total cpu time spent up to now is 75.2 secs Computing kpt #: 148 total cpu time spent up to now is 75.7 secs Computing kpt #: 149 total cpu time spent up to now is 76.3 secs Computing kpt #: 150 total cpu time spent up to now is 77.0 secs Computing kpt #: 151 total cpu time spent up to now is 77.6 secs Computing kpt #: 152 total cpu time spent up to now is 78.2 secs Computing kpt #: 153 total cpu time spent up to now is 78.8 secs Computing kpt #: 154 total cpu time spent up to now is 79.3 secs Computing kpt #: 155 total cpu time spent up to now is 79.9 secs Computing kpt #: 156 total cpu time spent up to now is 80.4 secs Computing kpt #: 157 total cpu time spent up to now is 80.9 secs Computing kpt #: 158 total cpu time spent up to now is 81.4 secs Computing kpt #: 159 total cpu time spent up to now is 81.9 secs Computing kpt #: 160 total cpu time spent up to now is 82.4 secs Computing kpt #: 161 total cpu time spent up to now is 83.0 secs Computing kpt #: 162 total cpu time spent up to now is 83.5 secs Computing kpt #: 163 total cpu time spent up to now is 84.1 secs Computing kpt #: 164 total cpu time spent up to now is 84.7 secs Computing kpt #: 165 total cpu time spent up to now is 85.3 secs Computing kpt #: 166 total cpu time spent up to now is 85.9 secs Computing kpt #: 167 total cpu time spent up to now is 86.5 secs Computing kpt #: 168 total cpu time spent up to now is 87.1 secs Computing kpt #: 169 total cpu time spent up to now is 87.7 secs Computing kpt #: 170 total cpu time spent up to now is 88.4 secs Computing kpt #: 171 total cpu time spent up to now is 89.0 secs Computing kpt #: 172 total cpu time spent up to now is 89.6 secs Computing kpt #: 173 total cpu time spent up to now is 90.2 secs Computing kpt #: 174 total cpu time spent up to now is 90.8 secs Computing kpt #: 175 total cpu time spent up to now is 91.3 secs Computing kpt #: 176 total cpu time spent up to now is 91.8 secs Computing kpt #: 177 total cpu time spent up to now is 92.3 secs Computing kpt #: 178 total cpu time spent up to now is 92.8 secs Computing kpt #: 179 total cpu time spent up to now is 93.3 secs Computing kpt #: 180 total cpu time spent up to now is 93.7 secs Computing kpt #: 181 total cpu time spent up to now is 94.2 secs Computing kpt #: 182 total cpu time spent up to now is 94.7 secs Computing kpt #: 183 total cpu time spent up to now is 95.2 secs Computing kpt #: 184 total cpu time spent up to now is 95.6 secs Computing kpt #: 185 total cpu time spent up to now is 96.1 secs Computing kpt #: 186 total cpu time spent up to now is 96.6 secs Computing kpt #: 187 total cpu time spent up to now is 97.0 secs Computing kpt #: 188 total cpu time spent up to now is 97.7 secs Computing kpt #: 189 total cpu time spent up to now is 98.1 secs Computing kpt #: 190 total cpu time spent up to now is 98.6 secs Computing kpt #: 191 total cpu time spent up to now is 99.0 secs Computing kpt #: 192 total cpu time spent up to now is 99.6 secs Computing kpt #: 193 total cpu time spent up to now is 100.2 secs Computing kpt #: 194 total cpu time spent up to now is 100.8 secs Computing kpt #: 195 total cpu time spent up to now is 101.3 secs Computing kpt #: 196 total cpu time spent up to now is 101.9 secs Computing kpt #: 197 total cpu time spent up to now is 102.5 secs Computing kpt #: 198 total cpu time spent up to now is 103.0 secs Computing kpt #: 199 total cpu time spent up to now is 103.4 secs Computing kpt #: 200 total cpu time spent up to now is 103.9 secs Computing kpt #: 201 total cpu time spent up to now is 104.4 secs Computing kpt #: 202 total cpu time spent up to now is 104.8 secs Computing kpt #: 203 total cpu time spent up to now is 105.3 secs Computing kpt #: 204 total cpu time spent up to now is 105.7 secs Computing kpt #: 205 total cpu time spent up to now is 106.2 secs Computing kpt #: 206 total cpu time spent up to now is 106.7 secs Computing kpt #: 207 total cpu time spent up to now is 107.1 secs Computing kpt #: 208 total cpu time spent up to now is 107.5 secs Computing kpt #: 209 total cpu time spent up to now is 108.0 secs Computing kpt #: 210 total cpu time spent up to now is 108.4 secs Computing kpt #: 211 total cpu time spent up to now is 108.9 secs Computing kpt #: 212 total cpu time spent up to now is 109.3 secs Computing kpt #: 213 total cpu time spent up to now is 109.8 secs Computing kpt #: 214 total cpu time spent up to now is 110.3 secs Computing kpt #: 215 total cpu time spent up to now is 110.8 secs Computing kpt #: 216 total cpu time spent up to now is 111.4 secs Computing kpt #: 217 total cpu time spent up to now is 112.0 secs Computing kpt #: 218 total cpu time spent up to now is 112.6 secs Computing kpt #: 219 total cpu time spent up to now is 113.2 secs Computing kpt #: 220 total cpu time spent up to now is 113.7 secs Computing kpt #: 221 total cpu time spent up to now is 114.2 secs Computing kpt #: 222 total cpu time spent up to now is 114.6 secs Computing kpt #: 223 total cpu time spent up to now is 115.1 secs Computing kpt #: 224 total cpu time spent up to now is 115.6 secs Computing kpt #: 225 total cpu time spent up to now is 116.1 secs Computing kpt #: 226 total cpu time spent up to now is 116.5 secs Computing kpt #: 227 total cpu time spent up to now is 117.0 secs Computing kpt #: 228 total cpu time spent up to now is 117.4 secs Computing kpt #: 229 total cpu time spent up to now is 117.9 secs Computing kpt #: 230 total cpu time spent up to now is 118.4 secs Computing kpt #: 231 total cpu time spent up to now is 118.9 secs Computing kpt #: 232 total cpu time spent up to now is 119.3 secs Computing kpt #: 233 total cpu time spent up to now is 119.8 secs Computing kpt #: 234 total cpu time spent up to now is 120.3 secs Computing kpt #: 235 total cpu time spent up to now is 120.8 secs Computing kpt #: 236 total cpu time spent up to now is 121.3 secs Computing kpt #: 237 total cpu time spent up to now is 121.8 secs Computing kpt #: 238 total cpu time spent up to now is 122.3 secs Computing kpt #: 239 total cpu time spent up to now is 122.8 secs Computing kpt #: 240 total cpu time spent up to now is 123.4 secs Computing kpt #: 241 total cpu time spent up to now is 123.8 secs Computing kpt #: 242 total cpu time spent up to now is 124.3 secs Computing kpt #: 243 total cpu time spent up to now is 124.8 secs Computing kpt #: 244 total cpu time spent up to now is 125.3 secs Computing kpt #: 245 total cpu time spent up to now is 125.8 secs Computing kpt #: 246 total cpu time spent up to now is 126.3 secs Computing kpt #: 247 total cpu time spent up to now is 126.8 secs Computing kpt #: 248 total cpu time spent up to now is 127.3 secs Computing kpt #: 249 total cpu time spent up to now is 127.8 secs Computing kpt #: 250 total cpu time spent up to now is 128.3 secs Computing kpt #: 251 total cpu time spent up to now is 128.9 secs Computing kpt #: 252 total cpu time spent up to now is 129.4 secs Computing kpt #: 253 total cpu time spent up to now is 129.9 secs Computing kpt #: 254 total cpu time spent up to now is 130.4 secs Computing kpt #: 255 total cpu time spent up to now is 130.9 secs Computing kpt #: 256 total cpu time spent up to now is 131.4 secs Computing kpt #: 257 total cpu time spent up to now is 131.9 secs Computing kpt #: 258 total cpu time spent up to now is 132.6 secs Computing kpt #: 259 total cpu time spent up to now is 133.1 secs Computing kpt #: 260 total cpu time spent up to now is 133.7 secs Computing kpt #: 261 total cpu time spent up to now is 134.4 secs Computing kpt #: 262 total cpu time spent up to now is 135.0 secs Computing kpt #: 263 total cpu time spent up to now is 135.5 secs Computing kpt #: 264 total cpu time spent up to now is 136.0 secs Computing kpt #: 265 total cpu time spent up to now is 136.5 secs Computing kpt #: 266 total cpu time spent up to now is 137.0 secs Computing kpt #: 267 total cpu time spent up to now is 137.5 secs Computing kpt #: 268 total cpu time spent up to now is 138.0 secs Computing kpt #: 269 total cpu time spent up to now is 138.6 secs Computing kpt #: 270 total cpu time spent up to now is 139.3 secs Computing kpt #: 271 total cpu time spent up to now is 139.9 secs Computing kpt #: 272 total cpu time spent up to now is 140.5 secs Computing kpt #: 273 total cpu time spent up to now is 141.0 secs Computing kpt #: 274 total cpu time spent up to now is 141.5 secs Computing kpt #: 275 total cpu time spent up to now is 142.1 secs Computing kpt #: 276 total cpu time spent up to now is 142.6 secs Computing kpt #: 277 total cpu time spent up to now is 143.1 secs Computing kpt #: 278 total cpu time spent up to now is 143.6 secs Computing kpt #: 279 total cpu time spent up to now is 144.2 secs Computing kpt #: 280 total cpu time spent up to now is 144.7 secs Computing kpt #: 281 total cpu time spent up to now is 145.3 secs Computing kpt #: 282 total cpu time spent up to now is 145.9 secs Computing kpt #: 283 total cpu time spent up to now is 146.4 secs Computing kpt #: 284 total cpu time spent up to now is 146.9 secs Computing kpt #: 285 total cpu time spent up to now is 147.4 secs Computing kpt #: 286 total cpu time spent up to now is 147.9 secs Computing kpt #: 287 total cpu time spent up to now is 148.4 secs Computing kpt #: 288 total cpu time spent up to now is 148.9 secs Computing kpt #: 289 total cpu time spent up to now is 149.4 secs Computing kpt #: 290 total cpu time spent up to now is 149.8 secs Computing kpt #: 291 total cpu time spent up to now is 150.3 secs Computing kpt #: 292 total cpu time spent up to now is 150.7 secs Computing kpt #: 293 total cpu time spent up to now is 151.1 secs Computing kpt #: 294 total cpu time spent up to now is 151.6 secs Computing kpt #: 295 total cpu time spent up to now is 152.0 secs Computing kpt #: 296 total cpu time spent up to now is 152.5 secs Computing kpt #: 297 total cpu time spent up to now is 152.9 secs Computing kpt #: 298 total cpu time spent up to now is 153.3 secs Computing kpt #: 299 total cpu time spent up to now is 153.8 secs Computing kpt #: 300 total cpu time spent up to now is 154.2 secs Computing kpt #: 301 total cpu time spent up to now is 154.6 secs Computing kpt #: 302 total cpu time spent up to now is 155.0 secs Computing kpt #: 303 total cpu time spent up to now is 155.5 secs Computing kpt #: 304 total cpu time spent up to now is 155.9 secs Computing kpt #: 305 total cpu time spent up to now is 156.3 secs Computing kpt #: 306 total cpu time spent up to now is 156.7 secs Computing kpt #: 307 total cpu time spent up to now is 157.1 secs Computing kpt #: 308 total cpu time spent up to now is 157.6 secs Computing kpt #: 309 total cpu time spent up to now is 158.1 secs Computing kpt #: 310 total cpu time spent up to now is 158.7 secs Computing kpt #: 311 total cpu time spent up to now is 159.2 secs Computing kpt #: 312 total cpu time spent up to now is 159.8 secs Computing kpt #: 313 total cpu time spent up to now is 160.4 secs Computing kpt #: 314 total cpu time spent up to now is 161.0 secs Computing kpt #: 315 total cpu time spent up to now is 161.5 secs Computing kpt #: 316 total cpu time spent up to now is 162.1 secs Computing kpt #: 317 total cpu time spent up to now is 162.8 secs Computing kpt #: 318 total cpu time spent up to now is 163.3 secs Computing kpt #: 319 total cpu time spent up to now is 163.9 secs Computing kpt #: 320 total cpu time spent up to now is 164.5 secs Computing kpt #: 321 total cpu time spent up to now is 165.0 secs Computing kpt #: 322 total cpu time spent up to now is 165.5 secs Computing kpt #: 323 total cpu time spent up to now is 165.9 secs Computing kpt #: 324 total cpu time spent up to now is 166.4 secs Computing kpt #: 325 total cpu time spent up to now is 166.9 secs Computing kpt #: 326 total cpu time spent up to now is 167.4 secs Computing kpt #: 327 total cpu time spent up to now is 167.9 secs Computing kpt #: 328 total cpu time spent up to now is 168.4 secs Computing kpt #: 329 total cpu time spent up to now is 168.9 secs Computing kpt #: 330 total cpu time spent up to now is 169.4 secs Computing kpt #: 331 total cpu time spent up to now is 170.0 secs Computing kpt #: 332 total cpu time spent up to now is 170.5 secs Computing kpt #: 333 total cpu time spent up to now is 171.1 secs Computing kpt #: 334 total cpu time spent up to now is 171.7 secs Computing kpt #: 335 total cpu time spent up to now is 172.3 secs Computing kpt #: 336 total cpu time spent up to now is 172.9 secs Computing kpt #: 337 total cpu time spent up to now is 173.4 secs Computing kpt #: 338 total cpu time spent up to now is 173.9 secs Computing kpt #: 339 total cpu time spent up to now is 174.4 secs Computing kpt #: 340 total cpu time spent up to now is 175.0 secs Computing kpt #: 341 total cpu time spent up to now is 175.6 secs Computing kpt #: 342 total cpu time spent up to now is 176.1 secs Computing kpt #: 343 total cpu time spent up to now is 176.7 secs Computing kpt #: 344 total cpu time spent up to now is 177.2 secs Computing kpt #: 345 total cpu time spent up to now is 177.7 secs Computing kpt #: 346 total cpu time spent up to now is 178.2 secs Computing kpt #: 347 total cpu time spent up to now is 178.8 secs Computing kpt #: 348 total cpu time spent up to now is 179.4 secs Computing kpt #: 349 total cpu time spent up to now is 180.0 secs Computing kpt #: 350 total cpu time spent up to now is 180.6 secs Computing kpt #: 351 total cpu time spent up to now is 181.2 secs Computing kpt #: 352 total cpu time spent up to now is 181.8 secs Computing kpt #: 353 total cpu time spent up to now is 182.3 secs Computing kpt #: 354 total cpu time spent up to now is 182.8 secs ethr = 5.00E-08, avg # of iterations = 18.2 total cpu time spent up to now is 182.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 12197 PWs) bands (ev): -42.6774 -42.6774 -42.6655 -42.6655 -42.6144 -42.6144 -42.6008 -42.6008 -5.6534 -5.6534 -2.4423 -2.4423 0.0260 0.0260 2.7863 2.7863 2.8115 2.8115 4.5157 4.5157 4.5471 4.5471 5.6368 5.6368 6.0874 6.0874 6.1764 6.1764 k = 0.0111 0.0064-0.0055 ( 12194 PWs) bands (ev): -42.6774 -42.6774 -42.6655 -42.6655 -42.6144 -42.6144 -42.6008 -42.6008 -5.6528 -5.6528 -2.4424 -2.4424 0.0278 0.0278 2.7804 2.7804 2.8077 2.8077 4.5147 4.5147 4.5413 4.5413 5.6430 5.6430 6.0877 6.0877 6.1809 6.1809 k = 0.0222 0.0127-0.0111 ( 12195 PWs) bands (ev): -42.6774 -42.6774 -42.6655 -42.6655 -42.6144 -42.6144 -42.6008 -42.6008 -5.6510 -5.6510 -2.4430 -2.4430 0.0330 0.0330 2.7624 2.7624 2.7968 2.7968 4.5079 4.5079 4.5281 4.5281 5.6609 5.6609 6.0888 6.0888 6.1943 6.1943 k = 0.0333 0.0191-0.0166 ( 12196 PWs) bands (ev): -42.6774 -42.6774 -42.6655 -42.6655 -42.6144 -42.6144 -42.6008 -42.6008 -5.6480 -5.6480 -2.4438 -2.4438 0.0417 0.0417 2.7318 2.7318 2.7803 2.7803 4.4814 4.4814 4.5215 4.5215 5.6896 5.6896 6.0909 6.0909 6.2166 6.2166 k = 0.0444 0.0255-0.0222 ( 12201 PWs) bands (ev): -42.6773 -42.6773 -42.6656 -42.6656 -42.6143 -42.6143 -42.6008 -42.6008 -5.6437 -5.6437 -2.4450 -2.4450 0.0538 0.0538 2.6894 2.6894 2.7586 2.7586 4.4381 4.4381 4.5195 4.5195 5.7271 5.7271 6.0951 6.0951 6.2476 6.2476 k = 0.0556 0.0318-0.0277 ( 12205 PWs) bands (ev): -42.6773 -42.6773 -42.6656 -42.6656 -42.6143 -42.6143 -42.6009 -42.6009 -5.6383 -5.6383 -2.4464 -2.4464 0.0693 0.0693 2.6367 2.6367 2.7320 2.7320 4.3831 4.3831 4.5179 4.5179 5.7701 5.7701 6.1027 6.1027 6.2870 6.2870 k = 0.0667 0.0382-0.0332 ( 12203 PWs) bands (ev): -42.6772 -42.6772 -42.6656 -42.6656 -42.6143 -42.6143 -42.6009 -42.6009 -5.6317 -5.6317 -2.4480 -2.4480 0.0880 0.0880 2.5749 2.5749 2.7009 2.7009 4.3181 4.3181 4.5161 4.5161 5.8144 5.8144 6.1163 6.1163 6.3346 6.3346 k = 0.0778 0.0445-0.0388 ( 12203 PWs) bands (ev): -42.6772 -42.6772 -42.6656 -42.6656 -42.6142 -42.6142 -42.6010 -42.6010 -5.6240 -5.6240 -2.4499 -2.4499 0.1099 0.1099 2.5057 2.5057 2.6658 2.6658 4.2447 4.2447 4.5137 4.5137 5.8544 5.8544 6.1394 6.1394 6.3900 6.3900 k = 0.0889 0.0509-0.0443 ( 12206 PWs) bands (ev): -42.6771 -42.6771 -42.6657 -42.6657 -42.6142 -42.6142 -42.6010 -42.6010 -5.6151 -5.6151 -2.4519 -2.4519 0.1348 0.1348 2.4303 2.4303 2.6271 2.6271 4.1641 4.1641 4.5106 4.5106 5.8848 5.8848 6.1749 6.1749 6.4529 6.4529 k = 0.1000 0.0573-0.0499 ( 12198 PWs) bands (ev): -42.6770 -42.6770 -42.6657 -42.6657 -42.6141 -42.6141 -42.6011 -42.6011 -5.6051 -5.6051 -2.4540 -2.4540 0.1626 0.1626 2.3499 2.3499 2.5853 2.5853 4.0777 4.0777 4.5068 4.5068 5.9031 5.9031 6.2228 6.2228 6.5228 6.5228 k = 0.1111 0.0636-0.0554 ( 12197 PWs) bands (ev): -42.6769 -42.6769 -42.6658 -42.6658 -42.6141 -42.6141 -42.6012 -42.6012 -5.5940 -5.5940 -2.4561 -2.4561 0.1931 0.1931 2.2655 2.2655 2.5411 2.5411 3.9865 3.9865 4.5022 4.5022 5.9107 5.9107 6.2789 6.2789 6.5994 6.5994 k = 0.1222 0.0700-0.0610 ( 12195 PWs) bands (ev): -42.6768 -42.6768 -42.6659 -42.6659 -42.6140 -42.6140 -42.6013 -42.6013 -5.5818 -5.5818 -2.4581 -2.4581 0.2262 0.2262 2.1782 2.1782 2.4948 2.4948 3.8917 3.8917 4.4969 4.4969 5.9102 5.9102 6.3379 6.3379 6.6820 6.6820 k = 0.1333 0.0764-0.0665 ( 12199 PWs) bands (ev): -42.6767 -42.6767 -42.6659 -42.6659 -42.6140 -42.6140 -42.6014 -42.6014 -5.5687 -5.5687 -2.4601 -2.4601 0.2616 0.2616 2.0888 2.0888 2.4470 2.4470 3.7942 3.7942 4.4910 4.4910 5.9038 5.9038 6.3945 6.3945 6.7702 6.7702 k = 0.1444 0.0827-0.0720 ( 12198 PWs) bands (ev): -42.6766 -42.6766 -42.6660 -42.6660 -42.6139 -42.6139 -42.6015 -42.6015 -5.5545 -5.5545 -2.4620 -2.4620 0.2992 0.2992 1.9979 1.9979 2.3980 2.3980 3.6947 3.6947 4.4845 4.4845 5.8931 5.8931 6.4447 6.4447 6.8636 6.8636 k = 0.1556 0.0891-0.0776 ( 12194 PWs) bands (ev): -42.6765 -42.6765 -42.6661 -42.6661 -42.6138 -42.6138 -42.6016 -42.6016 -5.5394 -5.5394 -2.4637 -2.4637 0.3386 0.3386 1.9063 1.9063 2.3482 2.3482 3.5943 3.5943 4.4777 4.4777 5.8789 5.8789 6.4857 6.4857 6.9616 6.9616 k = 0.1667 0.0955-0.0831 ( 12189 PWs) bands (ev): -42.6764 -42.6764 -42.6661 -42.6661 -42.6137 -42.6137 -42.6017 -42.6017 -5.5235 -5.5235 -2.4651 -2.4651 0.3796 0.3796 1.8146 1.8146 2.2981 2.2981 3.4935 3.4935 4.4705 4.4705 5.8619 5.8619 6.5160 6.5160 7.0636 7.0636 k = 0.1778 0.1018-0.0887 ( 12195 PWs) bands (ev): -42.6762 -42.6762 -42.6662 -42.6662 -42.6136 -42.6136 -42.6018 -42.6018 -5.5067 -5.5067 -2.4662 -2.4662 0.4218 0.4218 1.7233 1.7233 2.2478 2.2478 3.3930 3.3930 4.4632 4.4632 5.8424 5.8424 6.5353 6.5353 7.1691 7.1691 k = 0.1889 0.1082-0.0942 ( 12190 PWs) bands (ev): -42.6761 -42.6761 -42.6663 -42.6663 -42.6135 -42.6135 -42.6020 -42.6020 -5.4891 -5.4891 -2.4670 -2.4670 0.4647 0.4647 1.6330 1.6330 2.1977 2.1977 3.2935 3.2935 4.4558 4.4558 5.8210 5.8210 6.5444 6.5444 7.2773 7.2773 k = 0.2000 0.1145-0.0997 ( 12191 PWs) bands (ev): -42.6760 -42.6760 -42.6664 -42.6664 -42.6134 -42.6134 -42.6021 -42.6021 -5.4709 -5.4709 -2.4675 -2.4675 0.5079 0.5079 1.5442 1.5442 2.1480 2.1480 3.1955 3.1955 4.4484 4.4484 5.7978 5.7978 6.5443 6.5443 7.3874 7.3874 k = 0.2111 0.1209-0.1053 ( 12187 PWs) bands (ev): -42.6758 -42.6758 -42.6665 -42.6665 -42.6133 -42.6133 -42.6023 -42.6023 -5.4519 -5.4519 -2.4675 -2.4675 0.5507 0.5507 1.4577 1.4577 2.0989 2.0989 3.0997 3.0997 4.4412 4.4412 5.7732 5.7732 6.5362 6.5362 7.4984 7.4984 k = 0.2222 0.1273-0.1108 ( 12171 PWs) bands (ev): -42.6757 -42.6757 -42.6666 -42.6666 -42.6132 -42.6132 -42.6024 -42.6024 -5.4324 -5.4324 -2.4672 -2.4672 0.5922 0.5922 1.3741 1.3741 2.0506 2.0506 3.0066 3.0066 4.4342 4.4342 5.7475 5.7475 6.5213 6.5213 7.6086 7.6086 k = 0.2333 0.1336-0.1164 ( 12178 PWs) bands (ev): -42.6755 -42.6755 -42.6666 -42.6666 -42.6131 -42.6131 -42.6026 -42.6026 -5.4124 -5.4124 -2.4664 -2.4664 0.6310 0.6310 1.2946 1.2946 2.0033 2.0033 2.9169 2.9169 4.4276 4.4276 5.7208 5.7208 6.5005 6.5005 7.7159 7.7159 k = 0.2444 0.1400-0.1219 ( 12174 PWs) bands (ev): -42.6754 -42.6754 -42.6667 -42.6667 -42.6130 -42.6130 -42.6027 -42.6027 -5.3920 -5.3920 -2.4652 -2.4652 0.6652 0.6652 1.2209 1.2209 1.9571 1.9571 2.8312 2.8312 4.4213 4.4213 5.6935 5.6935 6.4743 6.4743 7.8167 7.8167 k = 0.2556 0.1464-0.1274 ( 12172 PWs) bands (ev): -42.6752 -42.6752 -42.6668 -42.6668 -42.6129 -42.6129 -42.6029 -42.6029 -5.3712 -5.3712 -2.4636 -2.4636 0.6919 0.6919 1.1557 1.1557 1.9122 1.9122 2.7500 2.7500 4.4155 4.4155 5.6659 5.6659 6.4432 6.4432 7.8132 7.8132 k = 0.2667 0.1527-0.1330 ( 12175 PWs) bands (ev): -42.6750 -42.6750 -42.6669 -42.6669 -42.6127 -42.6127 -42.6031 -42.6031 -5.3502 -5.3502 -2.4616 -2.4616 0.7066 0.7066 1.1028 1.1028 1.8687 1.8687 2.6742 2.6742 4.4101 4.4101 5.6382 5.6382 6.4077 6.4077 7.7831 7.7831 k = 0.2778 0.1591-0.1385 ( 12170 PWs) bands (ev): -42.6749 -42.6749 -42.6670 -42.6670 -42.6126 -42.6126 -42.6032 -42.6032 -5.3291 -5.3291 -2.4591 -2.4591 0.7043 0.7043 1.0669 1.0669 1.8267 1.8267 2.6044 2.6044 4.4053 4.4053 5.6106 5.6106 6.3680 6.3680 7.7557 7.7557 k = 0.2889 0.1655-0.1441 ( 12175 PWs) bands (ev): -42.6747 -42.6747 -42.6671 -42.6671 -42.6125 -42.6125 -42.6034 -42.6034 -5.3079 -5.3079 -2.4563 -2.4563 0.6826 0.6826 1.0498 1.0498 1.7863 1.7863 2.5414 2.5414 4.4010 4.4010 5.5834 5.5834 6.3245 6.3245 7.7313 7.7313 k = 0.3000 0.1718-0.1496 ( 12165 PWs) bands (ev): -42.6745 -42.6745 -42.6672 -42.6672 -42.6123 -42.6123 -42.6036 -42.6036 -5.2867 -5.2867 -2.4531 -2.4531 0.6446 0.6446 1.0477 1.0477 1.7476 1.7476 2.4860 2.4860 4.3973 4.3973 5.5568 5.5568 6.2775 6.2775 7.7103 7.7103 k = 0.3111 0.1782-0.1551 ( 12161 PWs) bands (ev): -42.6744 -42.6744 -42.6673 -42.6673 -42.6122 -42.6122 -42.6037 -42.6037 -5.2658 -5.2658 -2.4497 -2.4497 0.5963 0.5963 1.0539 1.0539 1.7106 1.7106 2.4389 2.4389 4.3941 4.3941 5.5310 5.5310 6.2274 6.2274 7.6928 7.6928 k = 0.3222 0.1845-0.1607 ( 12168 PWs) bands (ev): -42.6742 -42.6742 -42.6674 -42.6674 -42.6121 -42.6121 -42.6039 -42.6039 -5.2451 -5.2451 -2.4459 -2.4459 0.5430 0.5430 1.0627 1.0627 1.6754 1.6754 2.4007 2.4007 4.3914 4.3914 5.5062 5.5062 6.1747 6.1747 7.6785 7.6785 k = 0.3333 0.1909-0.1662 ( 12181 PWs) bands (ev): -42.6741 -42.6741 -42.6676 -42.6676 -42.6119 -42.6119 -42.6041 -42.6041 -5.2248 -5.2248 -2.4419 -2.4419 0.4880 0.4880 1.0705 1.0705 1.6422 1.6422 2.3718 2.3718 4.3892 4.3892 5.4826 5.4826 6.1198 6.1198 7.6675 7.6675 k = 0.3444 0.1973-0.1718 ( 12182 PWs) bands (ev): -42.6739 -42.6739 -42.6677 -42.6677 -42.6118 -42.6118 -42.6043 -42.6043 -5.2051 -5.2051 -2.4378 -2.4378 0.4333 0.4333 1.0750 1.0750 1.6108 1.6108 2.3522 2.3522 4.3876 4.3876 5.4604 5.4604 6.0633 6.0633 7.6593 7.6593 k = 0.3556 0.2036-0.1773 ( 12177 PWs) bands (ev): -42.6738 -42.6738 -42.6678 -42.6678 -42.6117 -42.6117 -42.6045 -42.6045 -5.1860 -5.1860 -2.4335 -2.4335 0.3802 0.3802 1.0754 1.0754 1.5814 1.5814 2.3417 2.3417 4.3863 4.3863 5.4397 5.4397 6.0057 6.0057 7.6538 7.6538 k = 0.3667 0.2100-0.1829 ( 12178 PWs) bands (ev): -42.6736 -42.6736 -42.6679 -42.6679 -42.6115 -42.6115 -42.6047 -42.6047 -5.1676 -5.1676 -2.4292 -2.4292 0.3295 0.3295 1.0714 1.0714 1.5541 1.5541 2.3395 2.3395 4.3855 4.3855 5.4206 5.4206 5.9477 5.9477 7.6507 7.6507 k = 0.3778 0.2164-0.1884 ( 12178 PWs) bands (ev): -42.6735 -42.6735 -42.6679 -42.6679 -42.6114 -42.6114 -42.6048 -42.6048 -5.1502 -5.1502 -2.4250 -2.4250 0.2816 0.2816 1.0634 1.0634 1.5288 1.5288 2.3447 2.3447 4.3850 4.3850 5.4035 5.4035 5.8899 5.8899 7.6495 7.6495 k = 0.3889 0.2227-0.1939 ( 12178 PWs) bands (ev): -42.6733 -42.6733 -42.6680 -42.6680 -42.6112 -42.6112 -42.6050 -42.6050 -5.1338 -5.1338 -2.4208 -2.4208 0.2370 0.2370 1.0522 1.0522 1.5057 1.5057 2.3558 2.3558 4.3847 4.3847 5.3883 5.3883 5.8328 5.8328 7.6500 7.6500 k = 0.4000 0.2291-0.1995 ( 12177 PWs) bands (ev): -42.6732 -42.6732 -42.6681 -42.6681 -42.6111 -42.6111 -42.6052 -42.6052 -5.1185 -5.1185 -2.4167 -2.4167 0.1960 0.1960 1.0387 1.0387 1.4846 1.4846 2.3715 2.3715 4.3848 4.3848 5.3753 5.3753 5.7772 5.7772 7.6266 7.6266 k = 0.4111 0.2355-0.2050 ( 12173 PWs) bands (ev): -42.6731 -42.6731 -42.6682 -42.6682 -42.6110 -42.6110 -42.6053 -42.6053 -5.1045 -5.1045 -2.4129 -2.4129 0.1588 0.1588 1.0237 1.0237 1.4657 1.4657 2.3903 2.3903 4.3850 4.3850 5.3646 5.3646 5.7237 5.7237 7.5890 7.5890 k = 0.4222 0.2418-0.2106 ( 12173 PWs) bands (ev): -42.6730 -42.6730 -42.6683 -42.6683 -42.6109 -42.6109 -42.6055 -42.6055 -5.0918 -5.0918 -2.4093 -2.4093 0.1255 0.1255 1.0083 1.0083 1.4490 1.4490 2.4107 2.4107 4.3854 4.3854 5.3565 5.3565 5.6728 5.6728 7.5553 7.5553 k = 0.4333 0.2482-0.2161 ( 12157 PWs) bands (ev): -42.6729 -42.6729 -42.6684 -42.6684 -42.6107 -42.6107 -42.6056 -42.6056 -5.0806 -5.0806 -2.4061 -2.4061 0.0964 0.0964 0.9934 0.9934 1.4345 1.4345 2.4314 2.4314 4.3858 4.3858 5.3509 5.3509 5.6253 5.6253 7.5257 7.5257 k = 0.4444 0.2545-0.2216 ( 12151 PWs) bands (ev): -42.6728 -42.6728 -42.6684 -42.6684 -42.6106 -42.6106 -42.6057 -42.6057 -5.0709 -5.0709 -2.4033 -2.4033 0.0716 0.0716 0.9795 0.9795 1.4221 1.4221 2.4511 2.4511 4.3863 4.3863 5.3481 5.3481 5.5817 5.5817 7.5003 7.5003 k = 0.4556 0.2609-0.2272 ( 12145 PWs) bands (ev): -42.6727 -42.6727 -42.6685 -42.6685 -42.6105 -42.6105 -42.6058 -42.6058 -5.0629 -5.0629 -2.4009 -2.4009 0.0511 0.0511 0.9674 0.9674 1.4120 1.4120 2.4687 2.4687 4.3867 4.3867 5.3481 5.3481 5.5427 5.5427 7.4794 7.4794 k = 0.4667 0.2673-0.2327 ( 12141 PWs) bands (ev): -42.6726 -42.6726 -42.6685 -42.6685 -42.6105 -42.6105 -42.6059 -42.6059 -5.0566 -5.0566 -2.3990 -2.3990 0.0351 0.0351 0.9575 0.9575 1.4042 1.4042 2.4834 2.4834 4.3871 4.3871 5.3506 5.3506 5.5091 5.5091 7.4630 7.4630 k = 0.4778 0.2736-0.2383 ( 12133 PWs) bands (ev): -42.6726 -42.6726 -42.6685 -42.6685 -42.6104 -42.6104 -42.6059 -42.6059 -5.0521 -5.0521 -2.3976 -2.3976 0.0237 0.0237 0.9502 0.9502 1.3985 1.3985 2.4945 2.4945 4.3874 4.3874 5.3549 5.3549 5.4822 5.4822 7.4513 7.4513 k = 0.4889 0.2800-0.2438 ( 12135 PWs) bands (ev): -42.6726 -42.6726 -42.6686 -42.6686 -42.6104 -42.6104 -42.6060 -42.6060 -5.0493 -5.0493 -2.3968 -2.3968 0.0168 0.0168 0.9457 0.9457 1.3952 1.3952 2.5014 2.5014 4.3876 4.3876 5.3595 5.3595 5.4640 5.4640 7.4442 7.4442 k = 0.5000 0.2864-0.2493 ( 12130 PWs) bands (ev): -42.6726 -42.6726 -42.6686 -42.6686 -42.6104 -42.6104 -42.6060 -42.6060 -5.0484 -5.0484 -2.3965 -2.3965 0.0145 0.0145 0.9442 0.9442 1.3940 1.3940 2.5037 2.5037 4.3877 4.3877 5.3616 5.3616 5.4573 5.4573 7.4418 7.4418 k = 0.5000 0.2864-0.2493 ( 12130 PWs) bands (ev): -42.6726 -42.6726 -42.6686 -42.6686 -42.6104 -42.6104 -42.6060 -42.6060 -5.0484 -5.0484 -2.3965 -2.3965 0.0145 0.0145 0.9442 0.9442 1.3940 1.3940 2.5037 2.5037 4.3877 4.3877 5.3616 5.3616 5.4573 5.4573 7.4418 7.4418 k = 0.5045 0.2889-0.2374 ( 12129 PWs) bands (ev): -42.6726 -42.6726 -42.6686 -42.6686 -42.6104 -42.6104 -42.6060 -42.6060 -5.0486 -5.0486 -2.3967 -2.3967 0.0126 0.0126 0.9493 0.9493 1.3949 1.3949 2.5010 2.5010 4.3843 4.3843 5.3597 5.3597 5.4624 5.4624 7.4475 7.4475 k = 0.5089 0.2915-0.2255 ( 12128 PWs) bands (ev): -42.6726 -42.6726 -42.6686 -42.6686 -42.6104 -42.6104 -42.6060 -42.6060 -5.0489 -5.0489 -2.3972 -2.3972 0.0071 0.0071 0.9643 0.9643 1.3973 1.3973 2.4932 2.4932 4.3741 4.3741 5.3548 5.3548 5.4767 5.4767 7.4645 7.4645 k = 0.5134 0.2940-0.2136 ( 12132 PWs) bands (ev): -42.6726 -42.6726 -42.6686 -42.6686 -42.6104 -42.6104 -42.6060 -42.6060 -5.0496 -5.0496 -2.3981 -2.3981 -0.0015 -0.0015 0.9888 0.9888 1.4014 1.4014 2.4803 2.4803 4.3575 4.3575 5.3483 5.3483 5.4987 5.4987 7.4925 7.4925 k = 0.5179 0.2966-0.2017 ( 12152 PWs) bands (ev): -42.6726 -42.6726 -42.6686 -42.6686 -42.6104 -42.6104 -42.6060 -42.6060 -5.0505 -5.0505 -2.3993 -2.3993 -0.0125 -0.0125 1.0219 1.0219 1.4071 1.4071 2.4627 2.4627 4.3348 4.3348 5.3410 5.3410 5.5273 5.5273 7.5060 7.5060 k = 0.5224 0.2992-0.1898 ( 12155 PWs) bands (ev): -42.6725 -42.6725 -42.6686 -42.6686 -42.6104 -42.6104 -42.6059 -42.6059 -5.0517 -5.0517 -2.4007 -2.4007 -0.0252 -0.0252 1.0627 1.0627 1.4144 1.4144 2.4407 2.4407 4.3066 4.3066 5.3331 5.3331 5.5615 5.5615 7.4202 7.4202 k = 0.5268 0.3017-0.1779 ( 12144 PWs) bands (ev): -42.6725 -42.6725 -42.6686 -42.6686 -42.6104 -42.6104 -42.6059 -42.6059 -5.0532 -5.0532 -2.4023 -2.4023 -0.0388 -0.0388 1.1100 1.1100 1.4232 1.4232 2.4147 2.4147 4.2734 4.2734 5.3246 5.3246 5.6011 5.6011 7.3236 7.3236 k = 0.5313 0.3043-0.1660 ( 12135 PWs) bands (ev): -42.6725 -42.6725 -42.6686 -42.6686 -42.6105 -42.6105 -42.6059 -42.6059 -5.0550 -5.0550 -2.4039 -2.4039 -0.0526 -0.0526 1.1628 1.1628 1.4336 1.4336 2.3853 2.3853 4.2359 4.2359 5.3151 5.3151 5.6454 5.6454 7.2196 7.2196 k = 0.5358 0.3069-0.1540 ( 12141 PWs) bands (ev): -42.6725 -42.6725 -42.6687 -42.6687 -42.6105 -42.6105 -42.6059 -42.6059 -5.0571 -5.0571 -2.4055 -2.4055 -0.0660 -0.0660 1.2200 1.2200 1.4455 1.4455 2.3532 2.3532 4.1948 4.1948 5.3043 5.3043 5.6940 5.6940 7.1113 7.1113 k = 0.5403 0.3094-0.1421 ( 12147 PWs) bands (ev): -42.6725 -42.6725 -42.6687 -42.6687 -42.6105 -42.6105 -42.6058 -42.6058 -5.0596 -5.0596 -2.4069 -2.4069 -0.0785 -0.0785 1.2805 1.2805 1.4589 1.4589 2.3193 2.3193 4.1507 4.1507 5.2918 5.2918 5.7464 5.7464 7.0015 7.0015 k = 0.5447 0.3120-0.1302 ( 12151 PWs) bands (ev): -42.6725 -42.6725 -42.6687 -42.6687 -42.6105 -42.6105 -42.6058 -42.6058 -5.0625 -5.0625 -2.4081 -2.4081 -0.0897 -0.0897 1.3428 1.3428 1.4737 1.4737 2.2844 2.2844 4.1043 4.1043 5.2772 5.2772 5.8019 5.8019 6.8926 6.8926 k = 0.5447 0.3120-0.1302 ( 12151 PWs) bands (ev): -42.6725 -42.6725 -42.6687 -42.6687 -42.6105 -42.6105 -42.6058 -42.6058 -5.0625 -5.0625 -2.4081 -2.4081 -0.0897 -0.0897 1.3428 1.3428 1.4737 1.4737 2.2844 2.2844 4.1043 4.1043 5.2772 5.2772 5.8019 5.8019 6.8926 6.8926 k = 0.5424 0.3106-0.1171 ( 12148 PWs) bands (ev): -42.6725 -42.6725 -42.6687 -42.6687 -42.6105 -42.6105 -42.6058 -42.6058 -5.0642 -5.0642 -2.3935 -2.3935 -0.1112 -0.1112 1.3847 1.3847 1.4866 1.4866 2.2290 2.2290 4.0453 4.0453 5.2699 5.2699 5.8785 5.8785 6.7808 6.7809 k = 0.5400 0.3093-0.1040 ( 12151 PWs) bands (ev): -42.6725 -42.6725 -42.6687 -42.6687 -42.6105 -42.6105 -42.6058 -42.6058 -5.0663 -5.0663 -2.3772 -2.3772 -0.1316 -0.1316 1.4235 1.4235 1.5009 1.5009 2.1750 2.1750 3.9845 3.9845 5.2594 5.2594 5.9580 5.9580 6.6750 6.6750 k = 0.5377 0.3079-0.0908 ( 12151 PWs) bands (ev): -42.6724 -42.6724 -42.6688 -42.6688 -42.6105 -42.6105 -42.6059 -42.6059 -5.0688 -5.0688 -2.3593 -2.3593 -0.1510 -0.1510 1.4568 1.4568 1.5163 1.5163 2.1255 2.1255 3.9228 3.9228 5.2454 5.2454 6.0361 6.0361 6.5788 6.5788 k = 0.5353 0.3066-0.0777 ( 12152 PWs) bands (ev): -42.6724 -42.6724 -42.6688 -42.6688 -42.6105 -42.6105 -42.6059 -42.6059 -5.0716 -5.0716 -2.3403 -2.3403 -0.1690 -0.1690 1.4814 1.4814 1.5328 1.5328 2.0846 2.0846 3.8607 3.8607 5.2276 5.2276 6.1047 6.1047 6.4995 6.4995 k = 0.5330 0.3052-0.0646 ( 12155 PWs) bands (ev): -42.6724 -42.6724 -42.6688 -42.6688 -42.6105 -42.6105 -42.6059 -42.6059 -5.0746 -5.0746 -2.3203 -2.3203 -0.1855 -0.1855 1.4935 1.4935 1.5503 1.5503 2.0565 2.0565 3.7990 3.7990 5.2056 5.2056 6.1469 6.1469 6.4533 6.4533 k = 0.5306 0.3039-0.0515 ( 12162 PWs) bands (ev): -42.6724 -42.6724 -42.6688 -42.6688 -42.6104 -42.6104 -42.6059 -42.6059 -5.0777 -5.0777 -2.2996 -2.2996 -0.2006 -0.2006 1.4905 1.4905 1.5684 1.5684 2.0444 2.0444 3.7381 3.7381 5.1791 5.1791 6.1433 6.1433 6.4587 6.4587 k = 0.5283 0.3025-0.0384 ( 12155 PWs) bands (ev): -42.6723 -42.6723 -42.6689 -42.6689 -42.6104 -42.6104 -42.6059 -42.6059 -5.0809 -5.0809 -2.2785 -2.2785 -0.2140 -0.2140 1.4720 1.4720 1.5872 1.5872 2.0490 2.0490 3.6788 3.6788 5.1479 5.1479 6.1040 6.1040 6.5049 6.5049 k = 0.5259 0.3012-0.0252 ( 12154 PWs) bands (ev): -42.6723 -42.6723 -42.6689 -42.6689 -42.6104 -42.6104 -42.6059 -42.6059 -5.0842 -5.0842 -2.2575 -2.2575 -0.2258 -0.2258 1.4409 1.4409 1.6063 1.6063 2.0678 2.0678 3.6214 3.6214 5.1120 5.1120 6.0531 6.0531 6.5665 6.5665 k = 0.5235 0.2998-0.0121 ( 12148 PWs) bands (ev): -42.6723 -42.6723 -42.6689 -42.6689 -42.6104 -42.6104 -42.6059 -42.6059 -5.0874 -5.0874 -2.2367 -2.2367 -0.2360 -0.2360 1.4014 1.4014 1.6255 1.6255 2.0967 2.0967 3.5666 3.5666 5.0720 5.0720 6.0031 6.0031 6.6302 6.6302 k = 0.5212 0.2985 0.0010 ( 12162 PWs) bands (ev): -42.6723 -42.6723 -42.6689 -42.6689 -42.6104 -42.6104 -42.6059 -42.6059 -5.0905 -5.0905 -2.2165 -2.2165 -0.2446 -0.2446 1.3574 1.3574 1.6444 1.6444 2.1318 2.1318 3.5147 3.5147 5.0288 5.0288 5.9582 5.9582 6.6904 6.6904 k = 0.5188 0.2972 0.0141 ( 12165 PWs) bands (ev): -42.6723 -42.6723 -42.6689 -42.6689 -42.6104 -42.6104 -42.6060 -42.6060 -5.0934 -5.0934 -2.1974 -2.1974 -0.2516 -0.2516 1.3122 1.3122 1.6629 1.6629 2.1700 2.1700 3.4665 3.4665 4.9835 4.9835 5.9199 5.9199 6.7447 6.7447 k = 0.5165 0.2958 0.0273 ( 12171 PWs) bands (ev): -42.6723 -42.6723 -42.6689 -42.6689 -42.6104 -42.6104 -42.6060 -42.6060 -5.0961 -5.0961 -2.1795 -2.1795 -0.2572 -0.2572 1.2681 1.2681 1.6804 1.6804 2.2089 2.2089 3.4222 3.4222 4.9379 4.9379 5.8880 5.8880 6.7920 6.7920 k = 0.5141 0.2945 0.0404 ( 12175 PWs) bands (ev): -42.6723 -42.6723 -42.6689 -42.6689 -42.6104 -42.6104 -42.6060 -42.6060 -5.0986 -5.0986 -2.1633 -2.1633 -0.2616 -0.2616 1.2270 1.2270 1.6968 1.6968 2.2464 2.2464 3.3826 3.3826 4.8936 4.8936 5.8622 5.8622 6.8319 6.8319 k = 0.5118 0.2931 0.0535 ( 12177 PWs) bands (ev): -42.6722 -42.6722 -42.6690 -42.6690 -42.6104 -42.6104 -42.6060 -42.6060 -5.1007 -5.1007 -2.1490 -2.1490 -0.2648 -0.2648 1.1901 1.1901 1.7115 1.7115 2.2810 2.2810 3.3479 3.3479 4.8525 4.8525 5.8419 5.8419 6.8646 6.8646 k = 0.5094 0.2918 0.0666 ( 12171 PWs) bands (ev): -42.6722 -42.6722 -42.6690 -42.6690 -42.6104 -42.6104 -42.6060 -42.6060 -5.1026 -5.1026 -2.1369 -2.1369 -0.2671 -0.2671 1.1586 1.1586 1.7242 1.7242 2.3114 2.3114 3.3188 3.3188 4.8161 4.8161 5.8262 5.8262 6.8905 6.8905 k = 0.5071 0.2904 0.0798 ( 12173 PWs) bands (ev): -42.6722 -42.6722 -42.6690 -42.6690 -42.6104 -42.6104 -42.6060 -42.6060 -5.1040 -5.1040 -2.1272 -2.1272 -0.2687 -0.2687 1.1331 1.1331 1.7345 1.7345 2.3363 2.3363 3.2957 3.2957 4.7861 4.7861 5.8147 5.8147 6.9099 6.9099 k = 0.5047 0.2891 0.0929 ( 12169 PWs) bands (ev): -42.6722 -42.6722 -42.6690 -42.6690 -42.6104 -42.6104 -42.6060 -42.6060 -5.1050 -5.1050 -2.1201 -2.1201 -0.2697 -0.2697 1.1145 1.1145 1.7421 1.7421 2.3549 2.3549 3.2788 3.2788 4.7637 4.7637 5.8068 5.8068 6.9235 6.9235 k = 0.5024 0.2877 0.1060 ( 12179 PWs) bands (ev): -42.6722 -42.6722 -42.6690 -42.6690 -42.6104 -42.6104 -42.6060 -42.6060 -5.1057 -5.1057 -2.1158 -2.1158 -0.2702 -0.2702 1.1032 1.1032 1.7468 1.7468 2.3663 2.3663 3.2686 3.2686 4.7498 4.7498 5.8022 5.8022 6.9314 6.9314 k = 0.5000 0.2864 0.1191 ( 12180 PWs) bands (ev): -42.6722 -42.6722 -42.6690 -42.6690 -42.6104 -42.6104 -42.6060 -42.6060 -5.1059 -5.1059 -2.1144 -2.1144 -0.2703 -0.2703 1.0994 1.0994 1.7483 1.7483 2.3702 2.3702 3.2652 3.2652 4.7451 4.7451 5.8006 5.8006 6.9340 6.9340 k = 0.5000 0.2864 0.1191 ( 12180 PWs) bands (ev): -42.6722 -42.6722 -42.6690 -42.6690 -42.6104 -42.6104 -42.6060 -42.6060 -5.1059 -5.1059 -2.1144 -2.1144 -0.2703 -0.2703 1.0994 1.0994 1.7483 1.7483 2.3702 2.3702 3.2652 3.2652 4.7451 4.7451 5.8006 5.8006 6.9340 6.9340 k = 0.5068 0.2744 0.1191 ( 12166 PWs) bands (ev): -42.6722 -42.6722 -42.6690 -42.6690 -42.6104 -42.6104 -42.6060 -42.6060 -5.1056 -5.1056 -2.1142 -2.1142 -0.2695 -0.2695 1.0995 1.0995 1.7428 1.7428 2.3728 2.3728 3.2572 3.2572 4.7520 4.7520 5.8081 5.8081 6.9376 6.9376 k = 0.5137 0.2625 0.1191 ( 12168 PWs) bands (ev): -42.6722 -42.6722 -42.6690 -42.6690 -42.6103 -42.6103 -42.6060 -42.6060 -5.1046 -5.1046 -2.1135 -2.1135 -0.2671 -0.2671 1.0999 1.0999 1.7264 1.7264 2.3806 2.3806 3.2337 3.2337 4.7720 4.7720 5.8302 5.8302 6.9484 6.9484 k = 0.5205 0.2506 0.1191 ( 12172 PWs) bands (ev): -42.6722 -42.6722 -42.6690 -42.6690 -42.6103 -42.6103 -42.6060 -42.6060 -5.1031 -5.1031 -2.1123 -2.1123 -0.2631 -0.2631 1.1005 1.1005 1.7005 1.7005 2.3927 2.3927 3.1963 3.1963 4.8036 4.8036 5.8667 5.8667 6.9661 6.9661 k = 0.5273 0.2387 0.1191 ( 12170 PWs) bands (ev): -42.6722 -42.6722 -42.6690 -42.6690 -42.6103 -42.6103 -42.6061 -42.6061 -5.1009 -5.1009 -2.1108 -2.1108 -0.2575 -0.2575 1.1009 1.1009 1.6664 1.6664 2.4083 2.4083 3.1472 3.1472 4.8446 4.8446 5.9172 5.9172 6.9908 6.9908 k = 0.5341 0.2268 0.1191 ( 12160 PWs) bands (ev): -42.6721 -42.6721 -42.6690 -42.6690 -42.6103 -42.6103 -42.6061 -42.6061 -5.0981 -5.0981 -2.1088 -2.1088 -0.2502 -0.2502 1.1009 1.1009 1.6262 1.6262 2.4265 2.4265 3.0885 3.0885 4.8928 4.8928 5.9810 5.9810 7.0219 7.0219 k = 0.5410 0.2148 0.1191 ( 12158 PWs) bands (ev): -42.6721 -42.6721 -42.6691 -42.6691 -42.6102 -42.6102 -42.6061 -42.6061 -5.0948 -5.0948 -2.1065 -2.1065 -0.2414 -0.2414 1.0997 1.0997 1.5818 1.5818 2.4467 2.4467 3.0226 3.0226 4.9459 4.9459 6.0573 6.0573 7.0592 7.0592 k = 0.5478 0.2029 0.1191 ( 12154 PWs) bands (ev): -42.6721 -42.6721 -42.6691 -42.6691 -42.6102 -42.6102 -42.6062 -42.6062 -5.0910 -5.0910 -2.1040 -2.1040 -0.2309 -0.2309 1.0966 1.0966 1.5354 1.5354 2.4683 2.4683 2.9514 2.9514 5.0020 5.0020 6.1455 6.1455 7.1019 7.1019 k = 0.5546 0.1910 0.1191 ( 12154 PWs) bands (ev): -42.6720 -42.6720 -42.6691 -42.6691 -42.6101 -42.6101 -42.6063 -42.6063 -5.0867 -5.0867 -2.1013 -2.1013 -0.2189 -0.2189 1.0901 1.0901 1.4894 1.4894 2.4910 2.4910 2.8767 2.8767 5.0596 5.0596 6.2446 6.2446 7.1492 7.1492 k = 0.5615 0.1791 0.1191 ( 12156 PWs) bands (ev): -42.6720 -42.6720 -42.6692 -42.6692 -42.6100 -42.6100 -42.6063 -42.6063 -5.0819 -5.0819 -2.0984 -2.0984 -0.2053 -0.2053 1.0784 1.0784 1.4467 1.4467 2.5146 2.5146 2.7998 2.7998 5.1174 5.1174 6.3537 6.3537 7.2000 7.2000 k = 0.5683 0.1671 0.1191 ( 12160 PWs) bands (ev): -42.6719 -42.6719 -42.6692 -42.6692 -42.6100 -42.6100 -42.6064 -42.6064 -5.0767 -5.0767 -2.0955 -2.0955 -0.1900 -0.1900 1.0593 1.0593 1.4103 1.4103 2.5390 2.5390 2.7220 2.7220 5.1745 5.1745 6.4721 6.4721 7.2529 7.2529 k = 0.5751 0.1552 0.1191 ( 12160 PWs) bands (ev): -42.6718 -42.6718 -42.6693 -42.6693 -42.6099 -42.6099 -42.6065 -42.6065 -5.0712 -5.0712 -2.0927 -2.0927 -0.1732 -0.1732 1.0311 1.0311 1.3826 1.3826 2.5641 2.5641 2.6443 2.6443 5.2303 5.2303 6.5988 6.5988 7.3063 7.3063 k = 0.5819 0.1433 0.1191 ( 12160 PWs) bands (ev): -42.6718 -42.6718 -42.6693 -42.6693 -42.6098 -42.6098 -42.6066 -42.6066 -5.0654 -5.0654 -2.0901 -2.0901 -0.1548 -0.1548 0.9935 0.9935 1.3648 1.3648 2.5654 2.5654 2.5922 2.5922 5.2844 5.2844 6.7329 6.7329 7.3582 7.3582 k = 0.5888 0.1314 0.1191 ( 12160 PWs) bands (ev): -42.6717 -42.6717 -42.6694 -42.6694 -42.6097 -42.6097 -42.6067 -42.6067 -5.0593 -5.0593 -2.0878 -2.0878 -0.1349 -0.1349 0.9476 0.9476 1.3561 1.3561 2.4910 2.4910 2.6182 2.6182 5.3366 5.3366 6.8736 6.8736 7.4063 7.4063 k = 0.5956 0.1194 0.1191 ( 12160 PWs) bands (ev): -42.6716 -42.6716 -42.6694 -42.6694 -42.6096 -42.6096 -42.6068 -42.6068 -5.0531 -5.0531 -2.0860 -2.0860 -0.1134 -0.1134 0.8958 0.8958 1.3547 1.3547 2.4177 2.4177 2.6462 2.6462 5.3866 5.3866 7.0199 7.0199 7.4485 7.4485 k = 0.6024 0.1075 0.1191 ( 12170 PWs) bands (ev): -42.6715 -42.6715 -42.6695 -42.6695 -42.6095 -42.6095 -42.6069 -42.6069 -5.0468 -5.0468 -2.0847 -2.0847 -0.0903 -0.0903 0.8403 0.8403 1.3590 1.3590 2.3471 2.3471 2.6753 2.6753 5.4345 5.4345 7.1707 7.1707 7.4827 7.4827 k = 0.6093 0.0956 0.1191 ( 12172 PWs) bands (ev): -42.6714 -42.6714 -42.6696 -42.6696 -42.6094 -42.6094 -42.6071 -42.6071 -5.0404 -5.0404 -2.0842 -2.0842 -0.0657 -0.0657 0.7828 0.7828 1.3675 1.3675 2.2796 2.2796 2.7055 2.7055 5.4803 5.4803 7.3244 7.3244 7.5069 7.5069 k = 0.6161 0.0837 0.1191 ( 12182 PWs) bands (ev): -42.6714 -42.6714 -42.6697 -42.6697 -42.6093 -42.6093 -42.6072 -42.6072 -5.0342 -5.0342 -2.0845 -2.0845 -0.0396 -0.0396 0.7248 0.7248 1.3793 1.3793 2.2158 2.2158 2.7368 2.7368 5.5240 5.5240 7.4789 7.4789 7.5201 7.5201 k = 0.6229 0.0718 0.1191 ( 12178 PWs) bands (ev): -42.6713 -42.6713 -42.6698 -42.6698 -42.6092 -42.6092 -42.6073 -42.6073 -5.0281 -5.0281 -2.0859 -2.0859 -0.0119 -0.0119 0.6673 0.6673 1.3935 1.3935 2.1559 2.1559 2.7693 2.7693 5.5657 5.5657 7.5216 7.5216 7.6311 7.6311 k = 0.6297 0.0598 0.1191 ( 12180 PWs) bands (ev): -42.6712 -42.6712 -42.6699 -42.6699 -42.6090 -42.6090 -42.6075 -42.6075 -5.0222 -5.0222 -2.0884 -2.0884 0.0173 0.0173 0.6111 0.6111 1.4097 1.4097 2.1004 2.1004 2.8031 2.8031 5.6055 5.6055 7.5119 7.5119 7.7741 7.7741 k = 0.6366 0.0479 0.1191 ( 12182 PWs) bands (ev): -42.6711 -42.6711 -42.6700 -42.6700 -42.6089 -42.6089 -42.6076 -42.6076 -5.0166 -5.0166 -2.0923 -2.0923 0.0479 0.0479 0.5568 0.5568 1.4275 1.4275 2.0495 2.0495 2.8381 2.8381 5.6432 5.6432 7.4918 7.4918 7.8952 7.8952 k = 0.6434 0.0360 0.1191 ( 12180 PWs) bands (ev): -42.6709 -42.6709 -42.6701 -42.6701 -42.6087 -42.6087 -42.6078 -42.6078 -5.0115 -5.0115 -2.0976 -2.0976 0.0801 0.0801 0.5050 0.5050 1.4467 1.4467 2.0037 2.0037 2.8744 2.8744 5.6788 5.6788 7.4627 7.4627 7.9720 7.9720 k = 0.6502 0.0241 0.1191 ( 12174 PWs) bands (ev): -42.6708 -42.6708 -42.6702 -42.6702 -42.6086 -42.6086 -42.6079 -42.6079 -5.0068 -5.0068 -2.1045 -2.1045 0.1137 0.1137 0.4560 0.4560 1.4671 1.4671 1.9630 1.9630 2.9119 2.9119 5.7122 5.7122 7.4263 7.4263 7.9871 7.9871 k = 0.6571 0.0121 0.1191 ( 12178 PWs) bands (ev): -42.6707 -42.6707 -42.6703 -42.6703 -42.6084 -42.6084 -42.6081 -42.6081 -5.0027 -5.0027 -2.1130 -2.1130 0.1487 0.1487 0.4102 0.4102 1.4884 1.4884 1.9278 1.9278 2.9507 2.9507 5.7432 5.7432 7.3844 7.3844 7.9526 7.9526 k = 0.6639 0.0002 0.1191 ( 12176 PWs) bands (ev): -42.6706 -42.6706 -42.6704 -42.6704 -42.6083 -42.6083 -42.6082 -42.6082 -4.9993 -4.9993 -2.1234 -2.1234 0.1852 0.1852 0.3679 0.3679 1.5106 1.5106 1.8983 1.8983 2.9908 2.9908 5.7715 5.7715 7.3387 7.3387 7.8925 7.8925 k = 0.6707-0.0117 0.1191 ( 12174 PWs) bands (ev): -42.6705 -42.6705 -42.6705 -42.6705 -42.6084 -42.6084 -42.6081 -42.6081 -4.9966 -4.9966 -2.1356 -2.1356 0.2230 0.2230 0.3294 0.3294 1.5335 1.5335 1.8746 1.8746 3.0322 3.0322 5.7966 5.7966 7.2910 7.2910 7.8214 7.8214 k = 0.6775-0.0236 0.1191 ( 12174 PWs) bands (ev): -42.6706 -42.6706 -42.6704 -42.6704 -42.6086 -42.6086 -42.6079 -42.6079 -4.9947 -4.9947 -2.1498 -2.1498 0.2617 0.2617 0.2954 0.2954 1.5569 1.5569 1.8568 1.8568 3.0748 3.0748 5.8181 5.8181 7.2430 7.2430 7.7461 7.7461 k = 0.6844-0.0355 0.1191 ( 12174 PWs) bands (ev): -42.6708 -42.6708 -42.6702 -42.6702 -42.6087 -42.6087 -42.6077 -42.6077 -4.9937 -4.9937 -2.1658 -2.1658 0.2633 0.2633 0.3041 0.3041 1.5809 1.5809 1.8451 1.8451 3.1185 3.1185 5.8353 5.8353 7.1964 7.1964 7.6698 7.6698 k = 0.6912-0.0475 0.1191 ( 12186 PWs) bands (ev): -42.6709 -42.6709 -42.6701 -42.6701 -42.6089 -42.6089 -42.6075 -42.6075 -4.9937 -4.9937 -2.1839 -2.1839 0.2377 0.2377 0.3456 0.3456 1.6052 1.6052 1.8394 1.8394 3.1635 3.1635 5.8475 5.8475 7.1527 7.1527 7.5941 7.5941 k = 0.6980-0.0594 0.1191 ( 12180 PWs) bands (ev): -42.6710 -42.6710 -42.6700 -42.6700 -42.6091 -42.6091 -42.6074 -42.6074 -4.9947 -4.9947 -2.2039 -2.2039 0.2163 0.2163 0.3890 0.3890 1.6298 1.6298 1.8399 1.8399 3.2095 3.2095 5.8540 5.8540 7.1135 7.1135 7.5199 7.5199 k = 0.3020-0.5273 0.3685 ( 12180 PWs) bands (ev): -42.6710 -42.6710 -42.6700 -42.6700 -42.6091 -42.6091 -42.6074 -42.6074 -4.9947 -4.9947 -2.2039 -2.2039 0.2163 0.2163 0.3890 0.3890 1.6298 1.6298 1.8399 1.8399 3.2095 3.2095 5.8540 5.8540 7.1135 7.1135 7.5199 7.5199 k = 0.2951-0.5153 0.3685 ( 12182 PWs) bands (ev): -42.6712 -42.6712 -42.6699 -42.6699 -42.6093 -42.6093 -42.6072 -42.6072 -4.9967 -4.9967 -2.2259 -2.2259 0.1993 0.1993 0.4339 0.4339 1.6548 1.6548 1.8466 1.8466 3.2569 3.2569 5.8540 5.8540 7.0798 7.0798 7.4474 7.4474 k = 0.2882-0.5033 0.3685 ( 12182 PWs) bands (ev): -42.6713 -42.6713 -42.6698 -42.6698 -42.6095 -42.6095 -42.6070 -42.6070 -4.9998 -4.9998 -2.2498 -2.2498 0.1871 0.1871 0.4802 0.4802 1.6798 1.6798 1.8594 1.8594 3.3052 3.3052 5.8469 5.8469 7.0529 7.0529 7.3771 7.3771 k = 0.2814-0.4913 0.3685 ( 12170 PWs) bands (ev): -42.6714 -42.6714 -42.6696 -42.6696 -42.6096 -42.6096 -42.6068 -42.6068 -5.0041 -5.0041 -2.2754 -2.2754 0.1798 0.1798 0.5279 0.5279 1.7049 1.7049 1.8782 1.8782 3.3545 3.3545 5.8324 5.8324 7.0337 7.0337 7.3093 7.3093 k = 0.2745-0.4793 0.3685 ( 12166 PWs) bands (ev): -42.6716 -42.6716 -42.6695 -42.6695 -42.6098 -42.6098 -42.6066 -42.6066 -5.0094 -5.0094 -2.3026 -2.3026 0.1774 0.1774 0.5768 0.5768 1.7299 1.7299 1.9030 1.9030 3.4047 3.4047 5.8105 5.8105 7.0223 7.0223 7.2440 7.2440 k = 0.2677-0.4673 0.3685 ( 12166 PWs) bands (ev): -42.6717 -42.6717 -42.6694 -42.6694 -42.6100 -42.6100 -42.6064 -42.6064 -5.0160 -5.0160 -2.3314 -2.3314 0.1799 0.1799 0.6271 0.6271 1.7546 1.7546 1.9336 1.9336 3.4556 3.4556 5.7814 5.7814 7.0186 7.0186 7.1809 7.1809 k = 0.2608-0.4554 0.3685 ( 12170 PWs) bands (ev): -42.6719 -42.6719 -42.6693 -42.6693 -42.6102 -42.6102 -42.6062 -42.6062 -5.0236 -5.0236 -2.3616 -2.3616 0.1875 0.1875 0.6786 0.6786 1.7792 1.7792 1.9699 1.9699 3.5073 3.5073 5.7459 5.7459 7.0220 7.0220 7.1201 7.1201 k = 0.2539-0.4434 0.3685 ( 12174 PWs) bands (ev): -42.6720 -42.6720 -42.6692 -42.6692 -42.6104 -42.6104 -42.6060 -42.6060 -5.0324 -5.0324 -2.3930 -2.3930 0.2000 0.2000 0.7313 0.7313 1.8033 1.8033 2.0117 2.0117 3.5596 3.5596 5.7048 5.7048 7.0315 7.0315 7.0612 7.0612 k = 0.2471-0.4314 0.3685 ( 12176 PWs) bands (ev): -42.6722 -42.6722 -42.6691 -42.6691 -42.6105 -42.6105 -42.6057 -42.6057 -5.0422 -5.0422 -2.4255 -2.4255 0.2175 0.2175 0.7853 0.7853 1.8269 1.8269 2.0589 2.0589 3.6124 3.6124 5.6590 5.6590 7.0039 7.0039 7.0461 7.0461 k = 0.2402-0.4194 0.3685 ( 12186 PWs) bands (ev): -42.6724 -42.6724 -42.6689 -42.6689 -42.6107 -42.6107 -42.6055 -42.6055 -5.0531 -5.0531 -2.4589 -2.4589 0.2400 0.2400 0.8405 0.8405 1.8500 1.8500 2.1112 2.1112 3.6657 3.6657 5.6094 5.6094 6.9480 6.9480 7.0643 7.0643 k = 0.2333-0.4074 0.3685 ( 12188 PWs) bands (ev): -42.6725 -42.6725 -42.6688 -42.6688 -42.6109 -42.6109 -42.6053 -42.6053 -5.0649 -5.0649 -2.4931 -2.4931 0.2674 0.2674 0.8968 0.8968 1.8725 1.8725 2.1686 2.1686 3.7193 3.7193 5.5571 5.5571 6.8931 6.8931 7.0846 7.0846 k = 0.2265-0.3954 0.3685 ( 12198 PWs) bands (ev): -42.6727 -42.6727 -42.6687 -42.6687 -42.6111 -42.6111 -42.6051 -42.6051 -5.0777 -5.0777 -2.5278 -2.5278 0.2996 0.2996 0.9542 0.9542 1.8942 1.8942 2.2307 2.2307 3.7733 3.7733 5.5027 5.5027 6.8391 6.8391 7.1053 7.1053 k = 0.2196-0.3835 0.3685 ( 12196 PWs) bands (ev): -42.6728 -42.6728 -42.6686 -42.6686 -42.6112 -42.6112 -42.6049 -42.6049 -5.0913 -5.0913 -2.5630 -2.5630 0.3366 0.3366 1.0128 1.0128 1.9150 1.9150 2.2975 2.2975 3.8275 3.8275 5.4471 5.4471 6.7857 6.7857 7.1242 7.1242 k = 0.2128-0.3715 0.3685 ( 12200 PWs) bands (ev): -42.6730 -42.6730 -42.6685 -42.6685 -42.6114 -42.6114 -42.6047 -42.6047 -5.1057 -5.1057 -2.5984 -2.5984 0.3783 0.3783 1.0723 1.0723 1.9350 1.9350 2.3687 2.3687 3.8817 3.8817 5.3907 5.3907 6.7329 6.7329 7.1391 7.1391 k = 0.2059-0.3595 0.3685 ( 12196 PWs) bands (ev): -42.6731 -42.6731 -42.6684 -42.6684 -42.6116 -42.6116 -42.6045 -42.6045 -5.1207 -5.1207 -2.6340 -2.6340 0.4245 0.4245 1.1328 1.1328 1.9540 1.9540 2.4441 2.4441 3.9361 3.9361 5.3343 5.3343 6.6807 6.6807 7.1477 7.1477 k = 0.1990-0.3475 0.3685 ( 12192 PWs) bands (ev): -42.6733 -42.6733 -42.6683 -42.6683 -42.6117 -42.6117 -42.6043 -42.6043 -5.1364 -5.1364 -2.6695 -2.6695 0.4752 0.4752 1.1942 1.1942 1.9719 1.9719 2.5235 2.5235 3.9905 3.9905 5.2780 5.2780 6.6292 6.6292 7.1479 7.1479 k = 0.1922-0.3355 0.3685 ( 12192 PWs) bands (ev): -42.6735 -42.6735 -42.6682 -42.6682 -42.6119 -42.6119 -42.6041 -42.6041 -5.1525 -5.1525 -2.7049 -2.7049 0.5302 0.5302 1.2563 1.2563 1.9888 1.9888 2.6068 2.6068 4.0448 4.0448 5.2225 5.2225 6.5784 6.5784 7.1384 7.1384 k = 0.1853-0.3235 0.3685 ( 12188 PWs) bands (ev): -42.6736 -42.6736 -42.6681 -42.6681 -42.6120 -42.6120 -42.6039 -42.6039 -5.1691 -5.1691 -2.7400 -2.7400 0.5894 0.5894 1.3192 1.3192 2.0046 2.0046 2.6937 2.6937 4.0991 4.0991 5.1679 5.1679 6.5286 6.5286 7.1192 7.1192 k = 0.1784-0.3116 0.3685 ( 12194 PWs) bands (ev): -42.6738 -42.6738 -42.6681 -42.6681 -42.6122 -42.6122 -42.6037 -42.6037 -5.1860 -5.1860 -2.7747 -2.7747 0.6526 0.6526 1.3828 1.3828 2.0192 2.0192 2.7841 2.7841 4.1532 4.1532 5.1145 5.1145 6.4799 6.4799 7.0912 7.0912 k = 0.1716-0.2996 0.3685 ( 12198 PWs) bands (ev): -42.6739 -42.6739 -42.6680 -42.6680 -42.6123 -42.6123 -42.6035 -42.6035 -5.2031 -5.2031 -2.8088 -2.8088 0.7197 0.7197 1.4468 1.4468 2.0326 2.0326 2.8777 2.8777 4.2071 4.2071 5.0626 5.0626 6.4325 6.4325 7.0559 7.0559 k = 0.1647-0.2876 0.3685 ( 12202 PWs) bands (ev): -42.6741 -42.6741 -42.6679 -42.6679 -42.6125 -42.6125 -42.6033 -42.6033 -5.2204 -5.2204 -2.8423 -2.8423 0.7905 0.7905 1.5112 1.5112 2.0448 2.0448 2.9744 2.9744 4.2607 4.2607 5.0123 5.0123 6.3866 6.3866 7.0150 7.0150 k = 0.1579-0.2756 0.3685 ( 12196 PWs) bands (ev): -42.6742 -42.6742 -42.6678 -42.6678 -42.6126 -42.6126 -42.6031 -42.6031 -5.2377 -5.2377 -2.8751 -2.8751 0.8648 0.8648 1.5759 1.5759 2.0559 2.0559 3.0740 3.0740 4.3141 4.3141 4.9639 4.9639 6.3423 6.3423 6.9699 6.9699 k = 0.1510-0.2636 0.3685 ( 12194 PWs) bands (ev): -42.6744 -42.6744 -42.6677 -42.6677 -42.6127 -42.6127 -42.6029 -42.6029 -5.2549 -5.2549 -2.9070 -2.9070 0.9424 0.9424 1.6407 1.6407 2.0659 2.0659 3.1762 3.1762 4.3670 4.3670 4.9175 4.9175 6.2998 6.2998 6.9216 6.9216 k = 0.1441-0.2516 0.3685 ( 12198 PWs) bands (ev): -42.6745 -42.6745 -42.6677 -42.6677 -42.6129 -42.6129 -42.6028 -42.6028 -5.2721 -5.2721 -2.9381 -2.9381 1.0232 1.0232 1.7054 1.7054 2.0747 2.0747 3.2808 3.2808 4.4196 4.4196 4.8732 4.8732 6.2593 6.2593 6.8710 6.8710 k = 0.1373-0.2397 0.3685 ( 12212 PWs) bands (ev): -42.6746 -42.6746 -42.6676 -42.6676 -42.6130 -42.6130 -42.6026 -42.6026 -5.2889 -5.2889 -2.9681 -2.9681 1.1068 1.1068 1.7699 1.7699 2.0824 2.0824 3.3875 3.3875 4.4716 4.4716 4.8313 4.8313 6.2208 6.2208 6.8189 6.8189 k = 0.1304-0.2277 0.3685 ( 12212 PWs) bands (ev): -42.6748 -42.6748 -42.6676 -42.6676 -42.6131 -42.6131 -42.6024 -42.6024 -5.3055 -5.3055 -2.9970 -2.9970 1.1931 1.1931 1.8339 1.8339 2.0891 2.0891 3.4960 3.4960 4.5229 4.5229 4.7917 4.7917 6.1845 6.1845 6.7658 6.7658 k = 0.1235-0.2157 0.3685 ( 12206 PWs) bands (ev): -42.6749 -42.6749 -42.6675 -42.6675 -42.6132 -42.6132 -42.6023 -42.6023 -5.3217 -5.3217 -3.0249 -3.0249 1.2817 1.2817 1.8973 1.8973 2.0949 2.0949 3.6061 3.6061 4.5734 4.5734 4.7547 4.7547 6.1505 6.1505 6.7122 6.7122 k = 0.1167-0.2037 0.3685 ( 12202 PWs) bands (ev): -42.6750 -42.6750 -42.6674 -42.6674 -42.6133 -42.6133 -42.6021 -42.6021 -5.3374 -5.3374 -3.0515 -3.0515 1.3723 1.3723 1.9598 1.9598 2.0997 2.0997 3.7174 3.7174 4.6229 4.6229 4.7203 4.7203 6.1189 6.1189 6.6586 6.6586 k = 0.1098-0.1917 0.3685 ( 12204 PWs) bands (ev): -42.6751 -42.6751 -42.6674 -42.6674 -42.6134 -42.6134 -42.6020 -42.6020 -5.3526 -5.3526 -3.0769 -3.0769 1.4647 1.4647 2.0212 2.0212 2.1037 2.1037 3.8293 3.8293 4.6711 4.6711 4.6891 4.6891 6.0898 6.0898 6.6053 6.6053 k = 0.1029-0.1797 0.3685 ( 12206 PWs) bands (ev): -42.6752 -42.6752 -42.6673 -42.6673 -42.6135 -42.6135 -42.6018 -42.6018 -5.3672 -5.3672 -3.1009 -3.1009 1.5583 1.5583 2.0812 2.0812 2.1069 2.1069 3.9412 3.9412 4.6603 4.6603 4.7183 4.7183 6.0632 6.0632 6.5529 6.5529 k = 0.0961-0.1678 0.3685 ( 12200 PWs) bands (ev): -42.6753 -42.6753 -42.6673 -42.6673 -42.6136 -42.6136 -42.6017 -42.6017 -5.3811 -5.3811 -3.1236 -3.1236 1.6528 1.6528 2.1094 2.1094 2.1395 2.1395 4.0524 4.0524 4.6354 4.6354 4.7634 4.7634 6.0391 6.0391 6.5018 6.5018 k = 0.0892-0.1558 0.3685 ( 12198 PWs) bands (ev): -42.6754 -42.6754 -42.6673 -42.6673 -42.6137 -42.6137 -42.6016 -42.6016 -5.3943 -5.3943 -3.1449 -3.1449 1.7477 1.7477 2.1114 2.1114 2.1958 2.1958 4.1616 4.1616 4.6145 4.6145 4.8066 4.8066 6.0175 6.0175 6.4526 6.4526 k = 0.0824-0.1438 0.3685 ( 12198 PWs) bands (ev): -42.6755 -42.6755 -42.6672 -42.6672 -42.6137 -42.6137 -42.6015 -42.6015 -5.4068 -5.4068 -3.1648 -3.1648 1.8423 1.8423 2.1129 2.1129 2.2499 2.2499 4.2666 4.2666 4.5993 4.5993 4.8475 4.8475 5.9984 5.9984 6.4057 6.4057 k = 0.0755-0.1318 0.3685 ( 12200 PWs) bands (ev): -42.6756 -42.6756 -42.6672 -42.6672 -42.6138 -42.6138 -42.6014 -42.6014 -5.4184 -5.4184 -3.1832 -3.1832 1.9360 1.9360 2.1140 2.1140 2.3013 2.3013 4.3623 4.3623 4.5939 4.5939 4.8856 4.8856 5.9815 5.9815 6.3619 6.3619 k = 0.0686-0.1198 0.3685 ( 12202 PWs) bands (ev): -42.6757 -42.6757 -42.6672 -42.6672 -42.6139 -42.6139 -42.6012 -42.6012 -5.4292 -5.4292 -3.2001 -3.2001 2.0277 2.0277 2.1150 2.1150 2.3497 2.3497 4.4358 4.4358 4.6101 4.6101 4.9208 4.9208 5.9666 5.9666 6.3217 6.3217 k = 0.0618-0.1078 0.3685 ( 12202 PWs) bands (ev): -42.6758 -42.6758 -42.6671 -42.6671 -42.6139 -42.6139 -42.6012 -42.6012 -5.4391 -5.4391 -3.2155 -3.2155 2.1083 2.1083 2.1242 2.1242 2.3948 2.3948 4.4714 4.4714 4.6625 4.6625 4.9527 4.9527 5.9530 5.9530 6.2860 6.2860 k = 0.0549-0.0959 0.3685 ( 12204 PWs) bands (ev): -42.6758 -42.6758 -42.6671 -42.6671 -42.6140 -42.6140 -42.6011 -42.6011 -5.4480 -5.4480 -3.2293 -3.2293 2.1140 2.1140 2.2044 2.2044 2.4363 2.4363 4.4801 4.4801 4.7385 4.7385 4.9810 4.9810 5.9401 5.9401 6.2555 6.2555 k = 0.0480-0.0839 0.3685 ( 12214 PWs) bands (ev): -42.6759 -42.6759 -42.6671 -42.6671 -42.6140 -42.6140 -42.6010 -42.6010 -5.4559 -5.4559 -3.2416 -3.2416 2.1142 2.1142 2.2851 2.2851 2.4738 2.4738 4.4795 4.4795 4.8188 4.8188 5.0056 5.0056 5.9269 5.9269 6.2308 6.2308 k = 0.0412-0.0719 0.3685 ( 12216 PWs) bands (ev): -42.6760 -42.6760 -42.6671 -42.6671 -42.6141 -42.6141 -42.6009 -42.6009 -5.4629 -5.4629 -3.2522 -3.2522 2.1142 2.1142 2.3597 2.3597 2.5072 2.5072 4.4765 4.4765 4.8947 4.8947 5.0263 5.0263 5.9120 5.9120 6.2124 6.2124 k = 0.0343-0.0599 0.3685 ( 12210 PWs) bands (ev): -42.6760 -42.6760 -42.6670 -42.6670 -42.6141 -42.6141 -42.6009 -42.6009 -5.4688 -5.4688 -3.2612 -3.2612 2.1140 2.1140 2.4266 2.4266 2.5360 2.5360 4.4733 4.4733 4.9620 4.9620 5.0435 5.0435 5.8945 5.8945 6.2003 6.2003 k = 0.0275-0.0479 0.3685 ( 12198 PWs) bands (ev): -42.6760 -42.6760 -42.6670 -42.6670 -42.6141 -42.6141 -42.6008 -42.6008 -5.4736 -5.4736 -3.2687 -3.2687 2.1137 2.1137 2.4841 2.4841 2.5602 2.5602 4.4706 4.4706 5.0177 5.0177 5.0580 5.0580 5.8744 5.8744 6.1941 6.1941 k = 0.0206-0.0359 0.3685 ( 12200 PWs) bands (ev): -42.6761 -42.6761 -42.6670 -42.6670 -42.6141 -42.6141 -42.6008 -42.6008 -5.4774 -5.4774 -3.2744 -3.2744 2.1135 2.1135 2.5305 2.5305 2.5797 2.5797 4.4686 4.4686 5.0544 5.0544 5.0759 5.0759 5.8532 5.8532 6.1922 6.1923 k = 0.0137-0.0240 0.3685 ( 12200 PWs) bands (ev): -42.6761 -42.6761 -42.6670 -42.6670 -42.6142 -42.6142 -42.6008 -42.6008 -5.4802 -5.4802 -3.2786 -3.2786 2.1133 2.1133 2.5638 2.5638 2.5949 2.5949 4.4672 4.4672 5.0670 5.0670 5.1022 5.1022 5.8343 5.8343 6.1748 6.1748 k = 0.0069-0.0120 0.3685 ( 12192 PWs) bands (ev): -42.6761 -42.6761 -42.6670 -42.6670 -42.6142 -42.6142 -42.6008 -42.6008 -5.4818 -5.4818 -3.2810 -3.2810 2.1132 2.1132 2.5827 2.5827 2.6056 2.6056 4.4665 4.4665 5.0717 5.0717 5.1206 5.1206 5.8213 5.8213 6.1610 6.1610 k = 0.0000 0.0000 0.3685 ( 12198 PWs) bands (ev): -42.6761 -42.6761 -42.6670 -42.6670 -42.6142 -42.6142 -42.6008 -42.6008 -5.4824 -5.4824 -3.2819 -3.2819 2.1132 2.1132 2.5884 2.5884 2.6098 2.6098 4.4662 4.4662 5.0730 5.0730 5.1269 5.1269 5.8166 5.8166 6.1567 6.1567 k = 0.0000 0.0000 0.3685 ( 12198 PWs) bands (ev): -42.6761 -42.6761 -42.6670 -42.6670 -42.6142 -42.6142 -42.6008 -42.6008 -5.4824 -5.4824 -3.2819 -3.2819 2.1132 2.1132 2.5884 2.5884 2.6098 2.6098 4.4662 4.4662 5.0730 5.0730 5.1269 5.1269 5.8166 5.8166 6.1567 6.1567 k = 0.0120 0.0069 0.3685 ( 12197 PWs) bands (ev): -42.6761 -42.6761 -42.6670 -42.6670 -42.6142 -42.6142 -42.6008 -42.6008 -5.4818 -5.4818 -3.2811 -3.2811 2.1132 2.1132 2.5837 2.5837 2.6043 2.6043 4.4664 4.4664 5.0671 5.0671 5.1254 5.1254 5.8228 5.8228 6.1545 6.1545 k = 0.0240 0.0137 0.3685 ( 12203 PWs) bands (ev): -42.6761 -42.6761 -42.6670 -42.6670 -42.6142 -42.6142 -42.6008 -42.6008 -5.4802 -5.4802 -3.2786 -3.2786 2.1133 2.1133 2.5667 2.5667 2.5911 2.5911 4.4672 4.4672 5.0489 5.0489 5.1211 5.1211 5.8407 5.8407 6.1491 6.1491 k = 0.0359 0.0206 0.3685 ( 12202 PWs) bands (ev): -42.6761 -42.6761 -42.6670 -42.6670 -42.6141 -42.6141 -42.6008 -42.6008 -5.4775 -5.4775 -3.2745 -3.2745 2.1135 2.1135 2.5334 2.5334 2.5750 2.5750 4.4685 4.4685 5.0177 5.0177 5.1139 5.1139 5.8685 5.8685 6.1443 6.1443 k = 0.0479 0.0274 0.3685 ( 12206 PWs) bands (ev): -42.6760 -42.6760 -42.6670 -42.6670 -42.6141 -42.6141 -42.6009 -42.6009 -5.4737 -5.4737 -3.2687 -3.2687 2.1138 2.1138 2.4857 2.4857 2.5558 2.5558 4.4704 4.4704 4.9733 4.9733 5.1036 5.1036 5.9013 5.9013 6.1469 6.1469 k = 0.0599 0.0343 0.3685 ( 12208 PWs) bands (ev): -42.6760 -42.6760 -42.6670 -42.6670 -42.6141 -42.6141 -42.6009 -42.6009 -5.4689 -5.4689 -3.2614 -3.2614 2.1140 2.1140 2.4259 2.4259 2.5326 2.5326 4.4727 4.4727 4.9164 4.9164 5.0899 5.0899 5.9304 5.9304 6.1669 6.1669 k = 0.0719 0.0412 0.3685 ( 12206 PWs) bands (ev): -42.6760 -42.6760 -42.6671 -42.6671 -42.6141 -42.6141 -42.6010 -42.6010 -5.4630 -5.4630 -3.2524 -3.2524 2.1142 2.1142 2.3562 2.3562 2.5056 2.5056 4.4747 4.4747 4.8487 4.8487 5.0726 5.0726 5.9472 5.9472 6.2130 6.2130 k = 0.0839 0.0480 0.3685 ( 12214 PWs) bands (ev): -42.6759 -42.6759 -42.6671 -42.6671 -42.6140 -42.6140 -42.6010 -42.6010 -5.4561 -5.4561 -3.2418 -3.2418 2.1143 2.1143 2.2780 2.2780 2.4750 2.4750 4.4752 4.4752 4.7732 4.7732 5.0515 5.0515 5.9516 5.9516 6.2847 6.2847 k = 0.0958 0.0549 0.3685 ( 12215 PWs) bands (ev): -42.6759 -42.6759 -42.6671 -42.6671 -42.6140 -42.6140 -42.6011 -42.6011 -5.4482 -5.4482 -3.2296 -3.2296 2.1142 2.1142 2.1932 2.1932 2.4412 2.4412 4.4699 4.4699 4.6959 4.6959 5.0268 5.0268 5.9485 5.9485 6.3756 6.3756 k = 0.1078 0.0618 0.3685 ( 12225 PWs) bands (ev): -42.6758 -42.6758 -42.6671 -42.6671 -42.6139 -42.6139 -42.6012 -42.6012 -5.4394 -5.4394 -3.2159 -3.2159 2.1007 2.1007 2.1160 2.1160 2.4048 2.4048 4.4476 4.4476 4.6301 4.6301 4.9986 4.9986 5.9421 5.9421 6.4797 6.4797 k = 0.1198 0.0686 0.3685 ( 12219 PWs) bands (ev): -42.6757 -42.6757 -42.6671 -42.6671 -42.6139 -42.6139 -42.6013 -42.6013 -5.4296 -5.4296 -3.2006 -3.2006 2.0075 2.0075 2.1141 2.1141 2.3662 2.3662 4.3915 4.3915 4.5940 4.5940 4.9673 4.9673 5.9344 5.9344 6.5927 6.5929 k = 0.1318 0.0755 0.3685 ( 12219 PWs) bands (ev): -42.6756 -42.6756 -42.6672 -42.6672 -42.6138 -42.6138 -42.6014 -42.6014 -5.4189 -5.4189 -3.1838 -3.1838 1.9097 1.9097 2.1131 2.1131 2.3258 2.3258 4.3050 4.3050 4.5857 4.5857 4.9333 4.9333 5.9264 5.9264 6.6805 6.6805 k = 0.1438 0.0823 0.3685 ( 12217 PWs) bands (ev): -42.6755 -42.6755 -42.6672 -42.6672 -42.6137 -42.6137 -42.6015 -42.6015 -5.4074 -5.4074 -3.1656 -3.1656 1.8097 1.8097 2.1118 2.1118 2.2840 2.2840 4.2038 4.2038 4.5910 4.5910 4.8971 4.8971 5.9184 5.9184 6.7746 6.7746 k = 0.1557 0.0892 0.3685 ( 12216 PWs) bands (ev): -42.6755 -42.6755 -42.6672 -42.6672 -42.6137 -42.6137 -42.6016 -42.6016 -5.3950 -5.3950 -3.1458 -3.1458 1.7082 1.7082 2.1098 2.1098 2.2413 2.2413 4.0959 4.0959 4.6026 4.6026 4.8592 4.8592 5.9105 5.9105 6.8758 6.8758 k = 0.1677 0.0961 0.3685 ( 12208 PWs) bands (ev): -42.6754 -42.6754 -42.6673 -42.6673 -42.6136 -42.6136 -42.6017 -42.6017 -5.3820 -5.3820 -3.1247 -3.1247 1.6059 1.6059 2.1070 2.1070 2.1979 2.1979 3.9850 3.9850 4.6181 4.6181 4.8198 4.8198 5.9028 5.9028 6.9837 6.9837 k = 0.1797 0.1029 0.3685 ( 12206 PWs) bands (ev): -42.6752 -42.6752 -42.6673 -42.6673 -42.6135 -42.6135 -42.6019 -42.6019 -5.3682 -5.3682 -3.1022 -3.1022 1.5036 1.5036 2.1033 2.1033 2.1543 2.1543 3.8729 3.8729 4.6362 4.6362 4.7796 4.7796 5.8950 5.8950 7.0979 7.0979 k = 0.1917 0.1098 0.3685 ( 12202 PWs) bands (ev): -42.6751 -42.6751 -42.6674 -42.6674 -42.6134 -42.6134 -42.6020 -42.6020 -5.3538 -5.3538 -3.0784 -3.0784 1.4017 1.4017 2.0984 2.0984 2.1107 2.1107 3.7609 3.7609 4.6563 4.6563 4.7389 4.7389 5.8872 5.8872 7.2178 7.2178 k = 0.2037 0.1166 0.3685 ( 12194 PWs) bands (ev): -42.6750 -42.6750 -42.6674 -42.6674 -42.6133 -42.6133 -42.6022 -42.6022 -5.3388 -5.3388 -3.0533 -3.0533 1.3007 1.3007 2.0672 2.0672 2.0923 2.0923 3.6498 3.6498 4.6782 4.6782 4.6980 4.6980 5.8793 5.8793 7.3428 7.3428 k = 0.2157 0.1235 0.3685 ( 12185 PWs) bands (ev): -42.6749 -42.6749 -42.6675 -42.6675 -42.6132 -42.6132 -42.6023 -42.6023 -5.3233 -5.3233 -3.0270 -3.0270 1.2010 1.2010 2.0243 2.0243 2.0844 2.0844 3.5405 3.5405 4.6569 4.6569 4.7021 4.7021 5.8711 5.8711 7.4462 7.4462 k = 0.2276 0.1304 0.3685 ( 12181 PWs) bands (ev): -42.6748 -42.6748 -42.6675 -42.6675 -42.6131 -42.6131 -42.6025 -42.6025 -5.3074 -5.3074 -2.9995 -2.9995 1.1030 1.1030 1.9821 1.9821 2.0746 2.0746 3.4335 3.4335 4.6164 4.6164 4.7272 4.7272 5.8626 5.8626 7.4543 7.4543 k = 0.2396 0.1372 0.3685 ( 12187 PWs) bands (ev): -42.6746 -42.6746 -42.6676 -42.6676 -42.6130 -42.6130 -42.6027 -42.6027 -5.2912 -5.2912 -2.9710 -2.9710 1.0070 1.0070 1.9408 1.9408 2.0625 2.0625 3.3296 3.3296 4.5764 4.5764 4.7536 4.7536 5.8539 5.8539 7.4306 7.4306 k = 0.2516 0.1441 0.3685 ( 12187 PWs) bands (ev): -42.6745 -42.6745 -42.6676 -42.6676 -42.6128 -42.6128 -42.6028 -42.6028 -5.2747 -5.2747 -2.9415 -2.9415 0.9134 0.9134 1.9005 1.9005 2.0478 2.0478 3.2293 3.2293 4.5373 4.5373 4.7813 4.7813 5.8448 5.8448 7.3889 7.3889 k = 0.2636 0.1510 0.3685 ( 12194 PWs) bands (ev): -42.6744 -42.6744 -42.6677 -42.6677 -42.6127 -42.6127 -42.6030 -42.6030 -5.2581 -5.2581 -2.9111 -2.9111 0.8224 0.8224 1.8615 1.8615 2.0300 2.0300 3.1332 3.1332 4.4991 4.4991 4.8101 4.8101 5.8354 5.8354 7.3385 7.3385 k = 0.2756 0.1578 0.3685 ( 12192 PWs) bands (ev): -42.6742 -42.6742 -42.6678 -42.6678 -42.6126 -42.6126 -42.6032 -42.6032 -5.2415 -5.2415 -2.8798 -2.8798 0.7343 0.7343 1.8238 1.8238 2.0088 2.0088 3.0419 3.0419 4.4621 4.4621 4.8400 4.8400 5.8257 5.8257 7.2850 7.2850 k = 0.2875 0.1647 0.3685 ( 12193 PWs) bands (ev): -42.6741 -42.6741 -42.6678 -42.6678 -42.6124 -42.6124 -42.6034 -42.6034 -5.2248 -5.2248 -2.8478 -2.8478 0.6494 0.6494 1.7875 1.7875 1.9838 1.9838 2.9560 2.9560 4.4263 4.4263 4.8707 4.8707 5.8157 5.8157 7.2312 7.2312 k = 0.2995 0.1715 0.3685 ( 12197 PWs) bands (ev): -42.6740 -42.6740 -42.6679 -42.6679 -42.6123 -42.6123 -42.6036 -42.6036 -5.2084 -5.2084 -2.8153 -2.8153 0.5679 0.5679 1.7528 1.7528 1.9546 1.9546 2.8758 2.8758 4.3919 4.3919 4.9021 4.9021 5.8058 5.8058 7.1792 7.1792 k = 0.3115 0.1784 0.3685 ( 12185 PWs) bands (ev): -42.6738 -42.6738 -42.6680 -42.6680 -42.6122 -42.6122 -42.6038 -42.6038 -5.1922 -5.1922 -2.7823 -2.7823 0.4900 0.4900 1.7197 1.7197 1.9211 1.9211 2.8018 2.8018 4.3590 4.3590 4.9342 4.9342 5.7959 5.7959 7.1302 7.1302 k = 0.3235 0.1853 0.3685 ( 12183 PWs) bands (ev): -42.6737 -42.6737 -42.6680 -42.6680 -42.6120 -42.6120 -42.6040 -42.6040 -5.1765 -5.1765 -2.7489 -2.7489 0.4160 0.4160 1.6884 1.6884 1.8832 1.8832 2.7340 2.7340 4.3277 4.3277 4.9666 4.9666 5.7863 5.7863 7.0848 7.0848 k = 0.3355 0.1921 0.3685 ( 12172 PWs) bands (ev): -42.6735 -42.6735 -42.6681 -42.6681 -42.6119 -42.6119 -42.6042 -42.6042 -5.1612 -5.1612 -2.7153 -2.7153 0.3460 0.3460 1.6589 1.6589 1.8411 1.8411 2.6724 2.6724 4.2981 4.2981 4.9992 4.9992 5.7773 5.7773 7.0436 7.0436 k = 0.3474 0.1990 0.3685 ( 12170 PWs) bands (ev): -42.6734 -42.6734 -42.6682 -42.6682 -42.6117 -42.6117 -42.6043 -42.6043 -5.1466 -5.1466 -2.6817 -2.6817 0.2803 0.2803 1.6312 1.6312 1.7954 1.7954 2.6166 2.6166 4.2702 4.2702 5.0318 5.0318 5.7693 5.7693 7.0070 7.0070 k = 0.3594 0.2059 0.3685 ( 12162 PWs) bands (ev): -42.6733 -42.6733 -42.6683 -42.6683 -42.6116 -42.6116 -42.6045 -42.6045 -5.1327 -5.1327 -2.6482 -2.6482 0.2191 0.2191 1.6055 1.6055 1.7465 1.7465 2.5663 2.5663 4.2440 4.2440 5.0640 5.0640 5.7625 5.7625 6.9751 6.9751 k = 0.3714 0.2127 0.3685 ( 12161 PWs) bands (ev): -42.6731 -42.6731 -42.6683 -42.6683 -42.6114 -42.6114 -42.6047 -42.6047 -5.1197 -5.1197 -2.6150 -2.6150 0.1625 0.1625 1.5817 1.5817 1.6954 1.6954 2.5208 2.5208 4.2197 4.2197 5.0957 5.0957 5.7574 5.7574 6.9480 6.9480 k = 0.3834 0.2196 0.3685 ( 12152 PWs) bands (ev): -42.6730 -42.6730 -42.6684 -42.6684 -42.6113 -42.6113 -42.6049 -42.6049 -5.1077 -5.1077 -2.5823 -2.5823 0.1108 0.1108 1.5599 1.5599 1.6428 1.6428 2.4793 2.4793 4.1973 4.1973 5.1265 5.1265 5.7545 5.7545 6.9258 6.9258 k = 0.3954 0.2264 0.3685 ( 12150 PWs) bands (ev): -42.6729 -42.6729 -42.6685 -42.6685 -42.6111 -42.6111 -42.6051 -42.6051 -5.0968 -5.0968 -2.5503 -2.5503 0.0641 0.0641 1.5402 1.5402 1.5898 1.5898 2.4413 2.4413 4.1768 4.1768 5.1560 5.1560 5.7542 5.7542 6.9085 6.9085 k = 0.4073 0.2333 0.3685 ( 12149 PWs) bands (ev): -42.6728 -42.6728 -42.6685 -42.6685 -42.6110 -42.6110 -42.6053 -42.6053 -5.0871 -5.0871 -2.5193 -2.5193 0.0225 0.0225 1.5224 1.5224 1.5372 1.5372 2.4060 2.4060 4.1583 4.1583 5.1840 5.1840 5.7568 5.7568 6.8961 6.8961 k = 0.4193 0.2402 0.3685 ( 12143 PWs) bands (ev): -42.6727 -42.6727 -42.6686 -42.6686 -42.6109 -42.6109 -42.6054 -42.6054 -5.0787 -5.0787 -2.4893 -2.4893 -0.0137 -0.0137 1.4851 1.4851 1.5073 1.5073 2.3730 2.3730 4.1418 4.1418 5.2103 5.2103 5.7627 5.7627 6.8883 6.8883 k = 0.4313 0.2470 0.3685 ( 12147 PWs) bands (ev): -42.6726 -42.6726 -42.6686 -42.6686 -42.6107 -42.6107 -42.6056 -42.6056 -5.0718 -5.0718 -2.4606 -2.4606 -0.0446 -0.0446 1.4353 1.4353 1.4939 1.4939 2.3419 2.3419 4.1273 4.1273 5.2346 5.2346 5.7722 5.7722 6.8852 6.8852 k = 0.4433 0.2539 0.3685 ( 12151 PWs) bands (ev): -42.6726 -42.6726 -42.6687 -42.6687 -42.6106 -42.6106 -42.6057 -42.6057 -5.0664 -5.0664 -2.4335 -2.4335 -0.0700 -0.0700 1.3877 1.3877 1.4827 1.4827 2.3124 2.3124 4.1148 4.1148 5.2569 5.2569 5.7853 5.7853 6.8867 6.8867 k = 0.4553 0.2607 0.3685 ( 12151 PWs) bands (ev): -42.6725 -42.6725 -42.6687 -42.6687 -42.6105 -42.6105 -42.6058 -42.6058 -5.0625 -5.0625 -2.4081 -2.4081 -0.0897 -0.0897 1.3428 1.3428 1.4737 1.4737 2.2844 2.2844 4.1043 4.1043 5.2772 5.2772 5.8019 5.8019 6.8926 6.8926 k = 0.5000 0.2864-0.2493 ( 12130 PWs) bands (ev): -42.6726 -42.6726 -42.6686 -42.6686 -42.6104 -42.6104 -42.6060 -42.6060 -5.0484 -5.0484 -2.3965 -2.3965 0.0145 0.0145 0.9442 0.9442 1.3940 1.3940 2.5037 2.5037 4.3877 4.3877 5.3616 5.3616 5.4573 5.4573 7.4418 7.4418 k = 0.5069 0.2742-0.2493 ( 12142 PWs) bands (ev): -42.6726 -42.6726 -42.6686 -42.6686 -42.6104 -42.6104 -42.6060 -42.6060 -5.0482 -5.0482 -2.3959 -2.3959 0.0151 0.0151 0.9452 0.9452 1.3891 1.3891 2.5027 2.5027 4.3817 4.3817 5.3699 5.3699 5.4585 5.4585 7.4377 7.4377 k = 0.5139 0.2621-0.2493 ( 12138 PWs) bands (ev): -42.6726 -42.6726 -42.6686 -42.6686 -42.6104 -42.6104 -42.6060 -42.6060 -5.0474 -5.0474 -2.3942 -2.3942 0.0171 0.0171 0.9484 0.9484 1.3746 1.3746 2.4997 2.4997 4.3641 4.3641 5.3949 5.3949 5.4622 5.4622 7.4256 7.4256 k = 0.5208 0.2500-0.2493 ( 12132 PWs) bands (ev): -42.6725 -42.6725 -42.6686 -42.6686 -42.6103 -42.6103 -42.6060 -42.6060 -5.0462 -5.0462 -2.3914 -2.3914 0.0204 0.0204 0.9537 0.9537 1.3507 1.3507 2.4947 2.4947 4.3353 4.3353 5.4361 5.4361 5.4684 5.4684 7.4059 7.4059 k = 0.5278 0.2379-0.2493 ( 12140 PWs) bands (ev): -42.6725 -42.6725 -42.6686 -42.6686 -42.6103 -42.6103 -42.6061 -42.6061 -5.0445 -5.0445 -2.3874 -2.3874 0.0251 0.0251 0.9610 0.9610 1.3184 1.3184 2.4877 2.4877 4.2963 4.2963 5.4768 5.4768 5.4929 5.4929 7.3796 7.3796 k = 0.5347 0.2258-0.2493 ( 12138 PWs) bands (ev): -42.6725 -42.6725 -42.6687 -42.6687 -42.6103 -42.6103 -42.6061 -42.6061 -5.0424 -5.0424 -2.3823 -2.3823 0.0311 0.0311 0.9704 0.9704 1.2783 1.2783 2.4786 2.4786 4.2482 4.2482 5.4875 5.4875 5.5643 5.5643 7.3475 7.3475 k = 0.5416 0.2137-0.2493 ( 12148 PWs) bands (ev): -42.6724 -42.6724 -42.6687 -42.6687 -42.6102 -42.6102 -42.6061 -42.6061 -5.0399 -5.0399 -2.3761 -2.3761 0.0384 0.0384 0.9818 0.9818 1.2315 1.2315 2.4675 2.4675 4.1923 4.1923 5.5003 5.5003 5.6496 5.6496 7.3108 7.3108 k = 0.5486 0.2016-0.2493 ( 12140 PWs) bands (ev): -42.6724 -42.6724 -42.6687 -42.6687 -42.6102 -42.6102 -42.6062 -42.6062 -5.0370 -5.0370 -2.3689 -2.3689 0.0471 0.0471 0.9952 0.9952 1.1790 1.1790 2.4543 2.4543 4.1297 4.1297 5.5153 5.5153 5.7475 5.7475 7.2706 7.2706 k = 0.5555 0.1894-0.2493 ( 12148 PWs) bands (ev): -42.6723 -42.6723 -42.6688 -42.6688 -42.6101 -42.6101 -42.6063 -42.6063 -5.0338 -5.0338 -2.3607 -2.3607 0.0571 0.0571 1.0102 1.0102 1.1222 1.1222 2.4392 2.4392 4.0617 4.0617 5.5323 5.5323 5.8572 5.8572 7.2280 7.2280 k = 0.5624 0.1773-0.2493 ( 12158 PWs) bands (ev): -42.6723 -42.6723 -42.6688 -42.6688 -42.6101 -42.6101 -42.6063 -42.6063 -5.0302 -5.0302 -2.3516 -2.3516 0.0684 0.0684 1.0247 1.0247 1.0643 1.0643 2.4220 2.4220 3.9895 3.9895 5.5513 5.5513 5.9774 5.9774 7.1841 7.1841 k = 0.5694 0.1652-0.2493 ( 12158 PWs) bands (ev): -42.6722 -42.6722 -42.6689 -42.6689 -42.6100 -42.6100 -42.6064 -42.6064 -5.0265 -5.0265 -2.3415 -2.3415 0.0810 0.0810 0.9930 0.9930 1.0517 1.0517 2.4029 2.4029 3.9141 3.9141 5.5724 5.5724 6.1070 6.1070 7.1399 7.1399 k = 0.5763 0.1531-0.2493 ( 12160 PWs) bands (ev): -42.6721 -42.6721 -42.6690 -42.6690 -42.6099 -42.6099 -42.6065 -42.6065 -5.0226 -5.0226 -2.3306 -2.3306 0.0950 0.0950 0.9290 0.9290 1.0714 1.0714 2.3819 2.3819 3.8364 3.8364 5.5955 5.5955 6.2448 6.2448 7.0967 7.0967 k = 0.5833 0.1410-0.2493 ( 12162 PWs) bands (ev): -42.6720 -42.6720 -42.6691 -42.6691 -42.6098 -42.6098 -42.6066 -42.6066 -5.0186 -5.0186 -2.3189 -2.3189 0.1103 0.1103 0.8627 0.8627 1.0941 1.0941 2.3591 2.3591 3.7573 3.7573 5.6206 5.6206 6.3887 6.3887 7.0562 7.0562 k = 0.5902 0.1289-0.2493 ( 12176 PWs) bands (ev): -42.6719 -42.6719 -42.6691 -42.6691 -42.6097 -42.6097 -42.6067 -42.6067 -5.0146 -5.0146 -2.3065 -2.3065 0.1270 0.1270 0.7958 0.7958 1.1189 1.1189 2.3346 2.3346 3.6775 3.6775 5.6477 5.6477 6.5355 6.5355 7.0218 7.0218 k = 0.5971 0.1168-0.2493 ( 12178 PWs) bands (ev): -42.6718 -42.6718 -42.6692 -42.6692 -42.6096 -42.6096 -42.6068 -42.6068 -5.0107 -5.0107 -2.2935 -2.2935 0.1449 0.1449 0.7291 0.7291 1.1454 1.1454 2.3087 2.3087 3.5977 3.5977 5.6769 5.6769 6.6752 6.6752 7.0031 7.0031 k = 0.6041 0.1046-0.2493 ( 12172 PWs) bands (ev): -42.6717 -42.6717 -42.6693 -42.6693 -42.6095 -42.6095 -42.6070 -42.6070 -5.0069 -5.0069 -2.2799 -2.2799 0.1643 0.1643 0.6633 0.6633 1.1734 1.1734 2.2813 2.2813 3.5185 3.5185 5.7082 5.7082 6.7757 6.7757 7.0321 7.0321 k = 0.6110 0.0925-0.2493 ( 12166 PWs) bands (ev): -42.6716 -42.6716 -42.6694 -42.6694 -42.6094 -42.6094 -42.6071 -42.6071 -5.0033 -5.0033 -2.2658 -2.2658 0.1849 0.1849 0.5989 0.5989 1.2027 1.2027 2.2529 2.2529 3.4404 3.4404 5.7414 5.7414 6.8019 6.8019 7.1437 7.1437 k = 0.6179 0.0804-0.2493 ( 12148 PWs) bands (ev): -42.6715 -42.6715 -42.6695 -42.6695 -42.6092 -42.6092 -42.6072 -42.6072 -5.0001 -5.0001 -2.2514 -2.2514 0.2069 0.2069 0.5364 0.5364 1.2331 1.2331 2.2236 2.2236 3.3639 3.3639 5.7768 5.7768 6.7882 6.7882 7.3033 7.3033 k = 0.6249 0.0683-0.2493 ( 12148 PWs) bands (ev): -42.6713 -42.6713 -42.6696 -42.6696 -42.6091 -42.6091 -42.6074 -42.6074 -4.9972 -4.9972 -2.2368 -2.2368 0.2303 0.2303 0.4763 0.4763 1.2644 1.2644 2.1939 2.1939 3.2893 3.2893 5.8142 5.8142 6.7640 6.7640 7.4813 7.4813 k = 0.6318 0.0562-0.2493 ( 12150 PWs) bands (ev): -42.6712 -42.6712 -42.6698 -42.6698 -42.6090 -42.6090 -42.6075 -42.6075 -4.9949 -4.9949 -2.2220 -2.2220 0.2549 0.2549 0.4190 0.4190 1.2960 1.2960 2.1642 2.1642 3.2171 3.2171 5.8537 5.8537 6.7378 6.7378 7.6689 7.6689 k = 0.6388 0.0441-0.2493 ( 12154 PWs) bands (ev): -42.6711 -42.6711 -42.6699 -42.6699 -42.6088 -42.6088 -42.6077 -42.6077 -4.9931 -4.9931 -2.2072 -2.2072 0.2809 0.2809 0.3649 0.3649 1.3275 1.3275 2.1351 2.1351 3.1477 3.1477 5.8952 5.8952 6.7125 6.7125 7.8629 7.8629 k = 0.6457 0.0320-0.2493 ( 12166 PWs) bands (ev): -42.6710 -42.6710 -42.6700 -42.6700 -42.6087 -42.6087 -42.6078 -42.6078 -4.9921 -4.9921 -2.1925 -2.1925 0.3050 0.3050 0.3173 0.3173 1.3582 1.3582 2.1075 2.1075 3.0812 3.0812 5.9389 5.9389 6.6891 6.6891 8.0618 8.0618 k = 0.6526 0.0199-0.2493 ( 12160 PWs) bands (ev): -42.6708 -42.6708 -42.6702 -42.6702 -42.6085 -42.6085 -42.6080 -42.6080 -4.9918 -4.9918 -2.1780 -2.1780 0.2658 0.2658 0.3381 0.3381 1.3871 1.3871 2.0823 2.0823 3.0181 3.0181 5.9846 5.9846 6.6681 6.6681 8.2639 8.2639 k = 0.3474-0.6065 0.0000 ( 12160 PWs) bands (ev): -42.6708 -42.6708 -42.6702 -42.6702 -42.6085 -42.6085 -42.6080 -42.6080 -4.9918 -4.9918 -2.1780 -2.1780 0.2658 0.2658 0.3381 0.3381 1.3871 1.3871 2.0823 2.0823 3.0181 3.0181 5.9846 5.9846 6.6681 6.6681 8.2639 8.2639 k = 0.3404-0.5944-0.0000 ( 12164 PWs) bands (ev): -42.6707 -42.6707 -42.6703 -42.6703 -42.6084 -42.6084 -42.6081 -42.6081 -4.9924 -4.9924 -2.1639 -2.1639 0.2226 0.2226 0.3683 0.3683 1.4130 1.4130 2.0609 2.0609 2.9585 2.9585 6.0325 6.0325 6.6499 6.6499 8.4626 8.4626 k = 0.3335-0.5822 0.0000 ( 12170 PWs) bands (ev): -42.6705 -42.6705 -42.6705 -42.6705 -42.6083 -42.6083 -42.6082 -42.6082 -4.9939 -4.9939 -2.1503 -2.1503 0.1835 0.1835 0.4000 0.4000 1.4343 1.4343 2.0450 2.0450 2.9027 2.9027 6.0824 6.0824 6.6346 6.6346 8.5232 8.5232 k = 0.3265-0.5701-0.0000 ( 12176 PWs) bands (ev): -42.6706 -42.6706 -42.6704 -42.6704 -42.6085 -42.6085 -42.6080 -42.6080 -4.9964 -4.9964 -2.1373 -2.1373 0.1486 0.1486 0.4333 0.4333 1.4494 1.4494 2.0363 2.0363 2.8509 2.8509 6.1344 6.1344 6.6223 6.6223 8.4336 8.4336 k = 0.3196-0.5580 0.0000 ( 12180 PWs) bands (ev): -42.6708 -42.6708 -42.6702 -42.6702 -42.6087 -42.6087 -42.6078 -42.6078 -5.0000 -5.0000 -2.1251 -2.1251 0.1181 0.1181 0.4680 0.4680 1.4568 1.4568 2.0365 2.0365 2.8034 2.8034 6.1885 6.1885 6.6130 6.6130 8.3358 8.3358 k = 0.3126-0.5459-0.0000 ( 12168 PWs) bands (ev): -42.6709 -42.6709 -42.6701 -42.6701 -42.6088 -42.6088 -42.6076 -42.6076 -5.0047 -5.0047 -2.1138 -2.1138 0.0923 0.0923 0.5043 0.5043 1.4554 1.4554 2.0466 2.0466 2.7603 2.7603 6.2446 6.2446 6.6067 6.6067 8.2370 8.2370 k = 0.3057-0.5337 0.0000 ( 12176 PWs) bands (ev): -42.6711 -42.6711 -42.6699 -42.6699 -42.6090 -42.6090 -42.6075 -42.6075 -5.0107 -5.0107 -2.1034 -2.1034 0.0712 0.0712 0.5422 0.5422 1.4453 1.4453 2.0669 2.0669 2.7218 2.7218 6.3027 6.3027 6.6034 6.6034 8.1385 8.1385 k = 0.2987-0.5216-0.0000 ( 12180 PWs) bands (ev): -42.6713 -42.6713 -42.6698 -42.6698 -42.6092 -42.6092 -42.6073 -42.6073 -5.0178 -5.0178 -2.0943 -2.0943 0.0549 0.0549 0.5816 0.5816 1.4274 1.4274 2.0965 2.0965 2.6880 2.6880 6.3628 6.3628 6.6030 6.6030 8.0408 8.0408 k = 0.2918-0.5095 0.0000 ( 12172 PWs) bands (ev): -42.6714 -42.6714 -42.6696 -42.6696 -42.6094 -42.6094 -42.6071 -42.6071 -5.0262 -5.0262 -2.0863 -2.0863 0.0434 0.0434 0.6226 0.6226 1.4028 1.4028 2.1343 2.1343 2.6590 2.6590 6.4249 6.4249 6.6054 6.6054 7.9443 7.9443 k = 0.2848-0.4973-0.0000 ( 12178 PWs) bands (ev): -42.6716 -42.6716 -42.6695 -42.6695 -42.6096 -42.6096 -42.6069 -42.6069 -5.0358 -5.0358 -2.0797 -2.0797 0.0368 0.0368 0.6653 0.6653 1.3732 1.3732 2.1790 2.1790 2.6349 2.6349 6.4889 6.4889 6.6106 6.6106 7.8493 7.8493 k = 0.2779-0.4852 0.0000 ( 12174 PWs) bands (ev): -42.6718 -42.6718 -42.6693 -42.6693 -42.6097 -42.6097 -42.6067 -42.6067 -5.0466 -5.0466 -2.0746 -2.0746 0.0350 0.0350 0.7097 0.7097 1.3398 1.3398 2.2292 2.2292 2.6159 2.6159 6.5548 6.5548 6.6184 6.6184 7.7559 7.7559 k = 0.2709-0.4731-0.0000 ( 12172 PWs) bands (ev): -42.6720 -42.6720 -42.6691 -42.6691 -42.6099 -42.6099 -42.6065 -42.6065 -5.0587 -5.0587 -2.0709 -2.0709 0.0380 0.0380 0.7557 0.7557 1.3038 1.3038 2.2841 2.2841 2.6018 2.6018 6.6223 6.6223 6.6290 6.6290 7.6643 7.6643 k = 0.2640-0.4609 0.0000 ( 12169 PWs) bands (ev): -42.6722 -42.6722 -42.6690 -42.6690 -42.6101 -42.6101 -42.6062 -42.6062 -5.0720 -5.0720 -2.0687 -2.0687 0.0457 0.0457 0.8035 0.8035 1.2660 1.2660 2.3429 2.3429 2.5928 2.5928 6.6415 6.6415 6.6919 6.6919 7.5746 7.5746 k = 0.2570-0.4488-0.0000 ( 12167 PWs) bands (ev): -42.6724 -42.6724 -42.6688 -42.6688 -42.6103 -42.6103 -42.6060 -42.6060 -5.0864 -5.0864 -2.0681 -2.0681 0.0578 0.0578 0.8530 0.8530 1.2274 1.2274 2.4048 2.4048 2.5889 2.5889 6.6564 6.6564 6.7628 6.7628 7.4871 7.4871 k = 0.2501-0.4367 0.0000 ( 12169 PWs) bands (ev): -42.6725 -42.6725 -42.6687 -42.6687 -42.6105 -42.6105 -42.6058 -42.6058 -5.1018 -5.1018 -2.0691 -2.0691 0.0742 0.0742 0.9042 0.9042 1.1886 1.1886 2.4696 2.4696 2.5900 2.5900 6.6734 6.6734 6.8351 6.8351 7.4018 7.4018 k = 0.2432-0.4246-0.0000 ( 12171 PWs) bands (ev): -42.6727 -42.6727 -42.6685 -42.6685 -42.6107 -42.6107 -42.6056 -42.6056 -5.1183 -5.1183 -2.0717 -2.0717 0.0947 0.0947 0.9572 0.9572 1.1502 1.1502 2.5365 2.5365 2.5964 2.5964 6.6920 6.6920 6.9084 6.9084 7.3191 7.3191 k = 0.2362-0.4124-0.0000 ( 12171 PWs) bands (ev): -42.6729 -42.6729 -42.6684 -42.6684 -42.6108 -42.6108 -42.6054 -42.6054 -5.1358 -5.1358 -2.0758 -2.0758 0.1188 0.1188 1.0119 1.0119 1.1128 1.1128 2.6009 2.6009 2.6123 2.6123 6.7119 6.7119 6.9821 6.9821 7.2393 7.2393 k = 0.2293-0.4003 0.0000 ( 12165 PWs) bands (ev): -42.6731 -42.6731 -42.6682 -42.6682 -42.6110 -42.6110 -42.6052 -42.6052 -5.1541 -5.1541 -2.0814 -2.0814 0.1461 0.1461 1.0675 1.0675 1.0779 1.0779 2.6221 2.6221 2.6781 2.6781 6.7324 6.7324 7.0551 7.0551 7.1629 7.1629 k = 0.2223-0.3882 0.0000 ( 12163 PWs) bands (ev): -42.6733 -42.6733 -42.6681 -42.6681 -42.6112 -42.6112 -42.6050 -42.6050 -5.1732 -5.1732 -2.0884 -2.0884 0.1759 0.1759 1.0437 1.0437 1.1266 1.1266 2.6430 2.6430 2.7505 2.7505 6.7521 6.7521 7.0912 7.0912 7.1247 7.1247 k = 0.2154-0.3760 0.0000 ( 12159 PWs) bands (ev): -42.6735 -42.6735 -42.6679 -42.6679 -42.6114 -42.6114 -42.6048 -42.6048 -5.1929 -5.1929 -2.0968 -2.0968 0.2074 0.2074 1.0139 1.0139 1.1862 1.1862 2.6683 2.6683 2.8245 2.8245 6.7684 6.7684 7.0269 7.0269 7.1841 7.1841 k = 0.2084-0.3639 0.0000 ( 12159 PWs) bands (ev): -42.6737 -42.6737 -42.6678 -42.6678 -42.6115 -42.6115 -42.6046 -42.6046 -5.2133 -5.2133 -2.1065 -2.1065 0.2394 0.2394 0.9887 0.9887 1.2474 1.2474 2.6982 2.6982 2.8997 2.8997 6.7746 6.7746 6.9763 6.9763 7.2164 7.2164 k = 0.2015-0.3518 0.0000 ( 12157 PWs) bands (ev): -42.6739 -42.6739 -42.6676 -42.6676 -42.6117 -42.6117 -42.6043 -42.6043 -5.2341 -5.2341 -2.1174 -2.1174 0.2705 0.2705 0.9694 0.9694 1.3100 1.3100 2.7325 2.7325 2.9759 2.9759 6.7603 6.7603 6.9499 6.9499 7.2053 7.2053 k = 0.1945-0.3396 0.0000 ( 12165 PWs) bands (ev): -42.6741 -42.6741 -42.6675 -42.6675 -42.6119 -42.6119 -42.6041 -42.6041 -5.2553 -5.2553 -2.1293 -2.1293 0.2990 0.2990 0.9580 0.9580 1.3740 1.3740 2.7712 2.7712 3.0529 3.0529 6.7222 6.7222 6.9506 6.9506 7.1638 7.1638 k = 0.1876-0.3275 0.0000 ( 12155 PWs) bands (ev): -42.6743 -42.6743 -42.6674 -42.6674 -42.6120 -42.6120 -42.6039 -42.6039 -5.2767 -5.2767 -2.1421 -2.1421 0.3229 0.3229 0.9562 0.9562 1.4392 1.4392 2.8140 2.8140 3.1305 3.1305 6.6706 6.6706 6.9682 6.9682 7.1105 7.1105 k = 0.1806-0.3154 0.0000 ( 12157 PWs) bands (ev): -42.6745 -42.6745 -42.6672 -42.6672 -42.6122 -42.6122 -42.6037 -42.6037 -5.2983 -5.2983 -2.1557 -2.1557 0.3403 0.3403 0.9658 0.9658 1.5054 1.5054 2.8609 2.8609 3.2086 3.2086 6.6140 6.6140 6.9938 6.9938 7.0536 7.0536 k = 0.1737-0.3033 0.0000 ( 12177 PWs) bands (ev): -42.6747 -42.6747 -42.6671 -42.6671 -42.6123 -42.6123 -42.6035 -42.6035 -5.3200 -5.3200 -2.1701 -2.1701 0.3502 0.3502 0.9880 0.9880 1.5726 1.5726 2.9116 2.9116 3.2868 3.2868 6.5563 6.5563 6.9957 6.9957 7.0237 7.0237 k = 0.1667-0.2911 0.0000 ( 12181 PWs) bands (ev): -42.6749 -42.6749 -42.6670 -42.6670 -42.6125 -42.6125 -42.6034 -42.6034 -5.3416 -5.3416 -2.1850 -2.1850 0.3523 0.3523 1.0229 1.0229 1.6404 1.6404 2.9662 2.9662 3.3650 3.3650 6.4992 6.4992 6.9385 6.9385 7.0555 7.0555 k = 0.1598-0.2790 0.0000 ( 12185 PWs) bands (ev): -42.6751 -42.6751 -42.6669 -42.6669 -42.6126 -42.6126 -42.6032 -42.6032 -5.3631 -5.3631 -2.2003 -2.2003 0.3473 0.3473 1.0695 1.0695 1.7088 1.7088 3.0244 3.0244 3.4429 3.4429 6.4433 6.4433 6.8825 6.8825 7.0884 7.0884 k = 0.1528-0.2669 0.0000 ( 12189 PWs) bands (ev): -42.6752 -42.6752 -42.6668 -42.6668 -42.6128 -42.6128 -42.6030 -42.6030 -5.3843 -5.3843 -2.2159 -2.2159 0.3366 0.3366 1.1264 1.1264 1.7775 1.7775 3.0861 3.0861 3.5204 3.5204 6.3891 6.3891 6.8278 6.8278 7.1218 7.1218 k = 0.1459-0.2547 0.0000 ( 12177 PWs) bands (ev): -42.6754 -42.6754 -42.6667 -42.6667 -42.6129 -42.6129 -42.6028 -42.6028 -5.4052 -5.4052 -2.2317 -2.2317 0.3216 0.3216 1.1922 1.1922 1.8462 1.8462 3.1511 3.1511 3.5971 3.5971 6.3367 6.3367 6.7748 6.7748 7.1550 7.1550 k = 0.1389-0.2426 0.0000 ( 12175 PWs) bands (ev): -42.6756 -42.6756 -42.6666 -42.6666 -42.6131 -42.6131 -42.6026 -42.6026 -5.4257 -5.4257 -2.2476 -2.2476 0.3037 0.3037 1.2652 1.2652 1.9148 1.9148 3.2192 3.2192 3.6729 3.6729 6.2864 6.2864 6.7236 6.7236 7.1871 7.1871 k = 0.1320-0.2305 0.0000 ( 12179 PWs) bands (ev): -42.6757 -42.6757 -42.6665 -42.6665 -42.6132 -42.6132 -42.6025 -42.6025 -5.4457 -5.4457 -2.2634 -2.2634 0.2838 0.2838 1.3443 1.3443 1.9829 1.9829 3.2902 3.2902 3.7475 3.7475 6.2380 6.2380 6.6743 6.6743 7.2170 7.2170 k = 0.1250-0.2183 0.0000 ( 12177 PWs) bands (ev): -42.6759 -42.6759 -42.6664 -42.6664 -42.6133 -42.6133 -42.6023 -42.6023 -5.4652 -5.4652 -2.2791 -2.2791 0.2628 0.2628 1.4283 1.4283 2.0504 2.0504 3.3639 3.3639 3.8205 3.8205 6.1917 6.1917 6.6269 6.6269 7.2428 7.2428 k = 0.1181-0.2062 0.0000 ( 12187 PWs) bands (ev): -42.6760 -42.6760 -42.6663 -42.6663 -42.6134 -42.6134 -42.6021 -42.6021 -5.4839 -5.4839 -2.2945 -2.2945 0.2413 0.2413 1.5165 1.5165 2.1168 2.1168 3.4401 3.4401 3.8916 3.8916 6.1474 6.1474 6.5815 6.5815 7.2612 7.2612 k = 0.1112-0.1941 0.0000 ( 12179 PWs) bands (ev): -42.6762 -42.6762 -42.6662 -42.6662 -42.6135 -42.6135 -42.6020 -42.6020 -5.5020 -5.5020 -2.3095 -2.3095 0.2198 0.2198 1.6081 1.6081 2.1820 2.1820 3.5183 3.5183 3.9607 3.9607 6.1052 6.1052 6.5382 6.5382 7.2664 7.2664 k = 0.1042-0.1820-0.0000 ( 12175 PWs) bands (ev): -42.6763 -42.6763 -42.6661 -42.6661 -42.6136 -42.6136 -42.6018 -42.6018 -5.5193 -5.5193 -2.3240 -2.3240 0.1987 0.1987 1.7023 1.7023 2.2455 2.2455 3.5984 3.5984 4.0273 4.0273 6.0649 6.0649 6.4970 6.4970 7.2488 7.2488 k = 0.0973-0.1698-0.0000 ( 12177 PWs) bands (ev): -42.6765 -42.6765 -42.6660 -42.6660 -42.6137 -42.6137 -42.6017 -42.6017 -5.5357 -5.5357 -2.3380 -2.3380 0.1782 0.1782 1.7985 1.7985 2.3072 2.3072 3.6799 3.6799 4.0911 4.0911 6.0266 6.0266 6.4579 6.4579 7.1985 7.1985 k = 0.0903-0.1577 0.0000 ( 12171 PWs) bands (ev): -42.6766 -42.6766 -42.6659 -42.6659 -42.6138 -42.6138 -42.6016 -42.6016 -5.5512 -5.5512 -2.3514 -2.3514 0.1586 0.1586 1.8960 1.8960 2.3666 2.3666 3.7622 3.7622 4.1518 4.1518 5.9899 5.9899 6.4211 6.4211 7.1142 7.1142 k = 0.0834-0.1456 0.0000 ( 12185 PWs) bands (ev): -42.6767 -42.6767 -42.6659 -42.6659 -42.6139 -42.6139 -42.6015 -42.6015 -5.5658 -5.5658 -2.3641 -2.3641 0.1399 0.1399 1.9942 1.9942 2.4235 2.4235 3.8450 3.8450 4.2091 4.2091 5.9550 5.9550 6.3865 6.3865 7.0059 7.0059 k = 0.0764-0.1334 0.0000 ( 12183 PWs) bands (ev): -42.6768 -42.6768 -42.6658 -42.6658 -42.6140 -42.6140 -42.6014 -42.6014 -5.5794 -5.5794 -2.3760 -2.3760 0.1225 0.1225 2.0921 2.0921 2.4776 2.4776 3.9275 3.9275 4.2627 4.2627 5.9214 5.9214 6.3543 6.3543 6.8859 6.8859 k = 0.0695-0.1213 0.0000 ( 12181 PWs) bands (ev): -42.6769 -42.6769 -42.6658 -42.6658 -42.6140 -42.6140 -42.6012 -42.6012 -5.5919 -5.5919 -2.3870 -2.3870 0.1062 0.1062 2.1891 2.1891 2.5284 2.5284 4.0089 4.0089 4.3121 4.3121 5.8890 5.8890 6.3245 6.3245 6.7630 6.7630 k = 0.0625-0.1092 0.0000 ( 12177 PWs) bands (ev): -42.6770 -42.6770 -42.6657 -42.6657 -42.6141 -42.6141 -42.6012 -42.6012 -5.6034 -5.6034 -2.3972 -2.3972 0.0914 0.0914 2.2839 2.2839 2.5757 2.5757 4.0885 4.0885 4.3573 4.3573 5.8574 5.8574 6.2972 6.2972 6.6427 6.6427 k = 0.0556-0.0970 0.0000 ( 12191 PWs) bands (ev): -42.6771 -42.6771 -42.6657 -42.6657 -42.6142 -42.6142 -42.6011 -42.6011 -5.6137 -5.6137 -2.4064 -2.4064 0.0779 0.0779 2.3756 2.3756 2.6191 2.6191 4.1652 4.1652 4.3978 4.3978 5.8262 5.8262 6.2724 6.2724 6.5291 6.5291 k = 0.0486-0.0849-0.0000 ( 12187 PWs) bands (ev): -42.6772 -42.6772 -42.6656 -42.6656 -42.6142 -42.6142 -42.6010 -42.6010 -5.6229 -5.6229 -2.4147 -2.4147 0.0659 0.0659 2.4628 2.4628 2.6583 2.6583 4.2378 4.2378 4.4334 4.4334 5.7952 5.7952 6.2503 6.2503 6.4251 6.4251 k = 0.0417-0.0728-0.0000 ( 12199 PWs) bands (ev): -42.6772 -42.6772 -42.6656 -42.6656 -42.6143 -42.6143 -42.6009 -42.6009 -5.6310 -5.6310 -2.4219 -2.4219 0.0554 0.0554 2.5438 2.5438 2.6932 2.6932 4.3051 4.3051 4.4640 4.4640 5.7642 5.7642 6.2310 6.2310 6.3333 6.3333 k = 0.0347-0.0607-0.0000 ( 12203 PWs) bands (ev): -42.6773 -42.6773 -42.6656 -42.6656 -42.6143 -42.6143 -42.6009 -42.6009 -5.6378 -5.6378 -2.4281 -2.4281 0.0465 0.0465 2.6170 2.6170 2.7233 2.7233 4.3656 4.3656 4.4896 4.4896 5.7334 5.7334 6.2145 6.2145 6.2556 6.2556 k = 0.0278-0.0485-0.0000 ( 12199 PWs) bands (ev): -42.6773 -42.6773 -42.6655 -42.6655 -42.6143 -42.6143 -42.6008 -42.6008 -5.6434 -5.6434 -2.4331 -2.4331 0.0392 0.0392 2.6803 2.6803 2.7488 2.7488 4.4177 4.4177 4.5102 4.5102 5.7038 5.7038 6.1929 6.1929 6.2009 6.2009 k = 0.0208-0.0364 0.0000 ( 12193 PWs) bands (ev): -42.6774 -42.6774 -42.6655 -42.6655 -42.6143 -42.6143 -42.6008 -42.6008 -5.6478 -5.6478 -2.4371 -2.4371 0.0334 0.0334 2.7312 2.7312 2.7698 2.7698 4.4600 4.4600 4.5261 4.5261 5.6771 5.6771 6.1455 6.1455 6.1902 6.1902 k = 0.0139-0.0243-0.0000 ( 12191 PWs) bands (ev): -42.6774 -42.6774 -42.6655 -42.6655 -42.6144 -42.6144 -42.6008 -42.6008 -5.6509 -5.6509 -2.4400 -2.4400 0.0293 0.0293 2.7658 2.7658 2.7883 2.7883 4.4910 4.4910 4.5375 4.5375 5.6557 5.6557 6.1128 6.1128 6.1826 6.1826 k = 0.0069-0.0121-0.0000 ( 12189 PWs) bands (ev): -42.6774 -42.6774 -42.6655 -42.6655 -42.6144 -42.6144 -42.6008 -42.6008 -5.6528 -5.6528 -2.4417 -2.4417 0.0268 0.0268 2.7820 2.7820 2.8048 2.8048 4.5096 4.5096 4.5446 4.5446 5.6417 5.6417 6.0937 6.0937 6.1780 6.1780 k = 0.0000 0.0000 0.0000 ( 12197 PWs) bands (ev): -42.6774 -42.6774 -42.6655 -42.6655 -42.6144 -42.6144 -42.6008 -42.6008 -5.6534 -5.6534 -2.4423 -2.4423 0.0260 0.0260 2.7863 2.7863 2.8115 2.8115 4.5157 4.5157 4.5471 4.5471 5.6368 5.6368 6.0874 6.0874 6.1764 6.1764 k = 0.0000 0.0000 0.0000 ( 12197 PWs) bands (ev): -42.6774 -42.6774 -42.6655 -42.6655 -42.6144 -42.6144 -42.6008 -42.6008 -5.6534 -5.6534 -2.4423 -2.4423 0.0260 0.0260 2.7863 2.7863 2.8115 2.8115 4.5157 4.5157 4.5471 4.5471 5.6368 5.6368 6.0874 6.0874 6.1764 6.1764 k = 0.0119-0.0070-0.0030 ( 12189 PWs) bands (ev): -42.6774 -42.6774 -42.6655 -42.6655 -42.6144 -42.6144 -42.6008 -42.6008 -5.6528 -5.6528 -2.4419 -2.4419 0.0271 0.0271 2.7813 2.7813 2.8056 2.8056 4.5110 4.5110 4.5436 4.5436 5.6421 5.6421 6.0921 6.0921 6.1789 6.1789 k = 0.0238-0.0140-0.0059 ( 12189 PWs) bands (ev): -42.6774 -42.6774 -42.6655 -42.6655 -42.6144 -42.6144 -42.6008 -42.6008 -5.6509 -5.6509 -2.4408 -2.4408 0.0304 0.0304 2.7630 2.7630 2.7917 2.7917 4.4964 4.4964 4.5334 4.5334 5.6575 5.6575 6.1061 6.1061 6.1865 6.1865 k = 0.0357-0.0210-0.0089 ( 12187 PWs) bands (ev): -42.6774 -42.6774 -42.6655 -42.6655 -42.6143 -42.6143 -42.6008 -42.6008 -5.6477 -5.6477 -2.4389 -2.4389 0.0360 0.0360 2.7267 2.7267 2.7756 2.7756 4.4712 4.4712 4.5178 4.5178 5.6810 5.6810 6.1297 6.1297 6.2003 6.2003 k = 0.0476-0.0279-0.0119 ( 12181 PWs) bands (ev): -42.6773 -42.6773 -42.6655 -42.6655 -42.6143 -42.6143 -42.6008 -42.6008 -5.6433 -5.6433 -2.4363 -2.4363 0.0437 0.0437 2.6745 2.6745 2.7568 2.7568 4.4356 4.4356 4.4974 4.4974 5.7098 5.7098 6.1632 6.1632 6.2216 6.2216 k = 0.0595-0.0349-0.0148 ( 12182 PWs) bands (ev): -42.6773 -42.6773 -42.6656 -42.6656 -42.6143 -42.6143 -42.6009 -42.6009 -5.6376 -5.6376 -2.4330 -2.4330 0.0535 0.0535 2.6095 2.6095 2.7345 2.7345 4.3902 4.3902 4.4724 4.4724 5.7403 5.7403 6.2069 6.2069 6.2519 6.2519 k = 0.0714-0.0419-0.0178 ( 12187 PWs) bands (ev): -42.6772 -42.6772 -42.6656 -42.6656 -42.6143 -42.6143 -42.6009 -42.6009 -5.6307 -5.6307 -2.4290 -2.4290 0.0655 0.0655 2.5339 2.5339 2.7084 2.7084 4.3361 4.3361 4.4431 4.4431 5.7690 5.7690 6.2614 6.2614 6.2924 6.2924 k = 0.0833-0.0489-0.0208 ( 12191 PWs) bands (ev): -42.6772 -42.6772 -42.6656 -42.6656 -42.6142 -42.6142 -42.6010 -42.6010 -5.6226 -5.6226 -2.4243 -2.4243 0.0795 0.0795 2.4497 2.4497 2.6791 2.6791 4.2745 4.2745 4.4097 4.4097 5.7932 5.7932 6.3263 6.3263 6.3437 6.3437 k = 0.0952-0.0559-0.0237 ( 12189 PWs) bands (ev): -42.6771 -42.6771 -42.6657 -42.6657 -42.6142 -42.6142 -42.6011 -42.6011 -5.6133 -5.6133 -2.4189 -2.4189 0.0956 0.0956 2.3586 2.3586 2.6467 2.6467 4.2066 4.2066 4.3726 4.3726 5.8117 5.8117 6.3986 6.3986 6.4074 6.4074 k = 0.1071-0.0629-0.0267 ( 12190 PWs) bands (ev): -42.6770 -42.6770 -42.6657 -42.6657 -42.6141 -42.6141 -42.6012 -42.6012 -5.6028 -5.6028 -2.4128 -2.4128 0.1136 0.1136 2.2621 2.2621 2.6119 2.6119 4.1335 4.1335 4.3322 4.3322 5.8246 5.8246 6.4717 6.4717 6.4871 6.4871 k = 0.1190-0.0698-0.0297 ( 12191 PWs) bands (ev): -42.6769 -42.6769 -42.6658 -42.6658 -42.6140 -42.6140 -42.6012 -42.6012 -5.5913 -5.5913 -2.4060 -2.4060 0.1334 0.1334 2.1615 2.1615 2.5749 2.5749 4.0563 4.0563 4.2890 4.2890 5.8325 5.8325 6.5503 6.5503 6.5737 6.5737 k = 0.1310-0.0768-0.0327 ( 12192 PWs) bands (ev): -42.6768 -42.6768 -42.6658 -42.6658 -42.6140 -42.6140 -42.6013 -42.6013 -5.5786 -5.5786 -2.3986 -2.3986 0.1550 0.1550 2.0581 2.0581 2.5363 2.5363 3.9759 3.9759 4.2435 4.2435 5.8366 5.8366 6.6347 6.6347 6.6611 6.6611 k = 0.1429-0.0838-0.0356 ( 12187 PWs) bands (ev): -42.6767 -42.6767 -42.6659 -42.6659 -42.6139 -42.6139 -42.6015 -42.6015 -5.5649 -5.5649 -2.3906 -2.3906 0.1783 0.1783 1.9529 1.9529 2.4964 2.4964 3.8931 3.8931 4.1962 4.1962 5.8376 5.8376 6.7186 6.7186 6.7480 6.7480 k = 0.1548-0.0908-0.0386 ( 12182 PWs) bands (ev): -42.6766 -42.6766 -42.6660 -42.6660 -42.6138 -42.6138 -42.6016 -42.6016 -5.5502 -5.5502 -2.3820 -2.3820 0.2030 0.2030 1.8467 1.8467 2.4556 2.4556 3.8088 3.8088 4.1475 4.1475 5.8363 5.8363 6.7840 6.7840 6.8426 6.8426 k = 0.1667-0.0978-0.0416 ( 12186 PWs) bands (ev): -42.6764 -42.6764 -42.6661 -42.6661 -42.6137 -42.6137 -42.6017 -42.6017 -5.5345 -5.5345 -2.3729 -2.3729 0.2291 0.2291 1.7403 1.7403 2.4142 2.4142 3.7235 3.7235 4.0979 4.0979 5.8332 5.8332 6.8178 6.8178 6.9472 6.9472 k = 0.1786-0.1048-0.0445 ( 12185 PWs) bands (ev): -42.6763 -42.6763 -42.6661 -42.6661 -42.6136 -42.6136 -42.6018 -42.6018 -5.5180 -5.5180 -2.3633 -2.3633 0.2561 0.2561 1.6346 1.6346 2.3726 2.3726 3.6378 3.6378 4.0478 4.0478 5.8287 5.8287 6.8167 6.8167 7.0588 7.0588 k = 0.1905-0.1117-0.0475 ( 12187 PWs) bands (ev): -42.6762 -42.6762 -42.6662 -42.6662 -42.6135 -42.6135 -42.6020 -42.6020 -5.5006 -5.5006 -2.3531 -2.3531 0.2839 0.2839 1.5302 1.5302 2.3310 2.3310 3.5524 3.5524 3.9974 3.9974 5.8232 5.8232 6.7839 6.7839 7.1758 7.1758 k = 0.2024-0.1187-0.0505 ( 12184 PWs) bands (ev): -42.6760 -42.6760 -42.6663 -42.6663 -42.6134 -42.6134 -42.6021 -42.6021 -5.4825 -5.4825 -2.3426 -2.3426 0.3120 0.3120 1.4281 1.4281 2.2896 2.2896 3.4676 3.4676 3.9472 3.9472 5.8168 5.8168 6.7270 6.7270 7.2969 7.2969 k = 0.2143-0.1257-0.0534 ( 12185 PWs) bands (ev): -42.6759 -42.6759 -42.6664 -42.6664 -42.6133 -42.6133 -42.6023 -42.6023 -5.4636 -5.4636 -2.3316 -2.3316 0.3398 0.3398 1.3290 1.3290 2.2488 2.2488 3.3840 3.3840 3.8974 3.8974 5.8097 5.8097 6.6533 6.6533 7.4133 7.4133 k = 0.2262-0.1327-0.0564 ( 12183 PWs) bands (ev): -42.6757 -42.6757 -42.6665 -42.6665 -42.6132 -42.6132 -42.6024 -42.6024 -5.4442 -5.4442 -2.3203 -2.3203 0.3665 0.3665 1.2340 1.2340 2.2086 2.2086 3.3018 3.3018 3.8483 3.8483 5.8019 5.8019 6.5682 6.5682 7.4425 7.4425 k = 0.2381-0.1397-0.0594 ( 12177 PWs) bands (ev): -42.6755 -42.6755 -42.6666 -42.6666 -42.6131 -42.6131 -42.6026 -42.6026 -5.4242 -5.4242 -2.3088 -2.3088 0.3907 0.3907 1.1445 1.1445 2.1693 2.1693 3.2215 3.2215 3.8002 3.8002 5.7935 5.7935 6.4755 6.4755 7.4145 7.4145 k = 0.2500-0.1467-0.0623 ( 12173 PWs) bands (ev): -42.6754 -42.6754 -42.6667 -42.6667 -42.6129 -42.6129 -42.6028 -42.6028 -5.4038 -5.4038 -2.2970 -2.2970 0.4107 0.4107 1.0627 1.0627 2.1310 2.1310 3.1434 3.1434 3.7531 3.7531 5.7843 5.7843 6.3779 6.3779 7.3788 7.3788 k = 0.2619-0.1536-0.0653 ( 12172 PWs) bands (ev): -42.6752 -42.6752 -42.6668 -42.6668 -42.6128 -42.6128 -42.6029 -42.6029 -5.3831 -5.3831 -2.2850 -2.2850 0.4236 0.4236 0.9913 0.9913 2.0939 2.0939 3.0679 3.0679 3.7074 3.7074 5.7739 5.7739 6.2778 6.2778 7.3406 7.3406 k = 0.2738-0.1606-0.0683 ( 12163 PWs) bands (ev): -42.6750 -42.6750 -42.6669 -42.6669 -42.6127 -42.6127 -42.6031 -42.6031 -5.3621 -5.3621 -2.2730 -2.2730 0.4259 0.4259 0.9340 0.9340 2.0580 2.0580 2.9952 2.9952 3.6632 3.6632 5.7616 5.7616 6.1773 6.1773 7.3017 7.3017 k = 0.2857-0.1676-0.0712 ( 12157 PWs) bands (ev): -42.6748 -42.6748 -42.6671 -42.6671 -42.6125 -42.6125 -42.6033 -42.6033 -5.3410 -5.3410 -2.2609 -2.2609 0.4139 0.4139 0.8945 0.8945 2.0235 2.0235 2.9256 2.9256 3.6205 3.6205 5.7459 5.7459 6.0793 6.0793 7.2632 7.2632 k = 0.2976-0.1746-0.0742 ( 12161 PWs) bands (ev): -42.6746 -42.6746 -42.6672 -42.6672 -42.6124 -42.6124 -42.6035 -42.6035 -5.3200 -5.3200 -2.2489 -2.2489 0.3861 0.3861 0.8743 0.8743 1.9905 1.9905 2.8594 2.8594 3.5796 3.5796 5.7232 5.7232 5.9882 5.9882 7.2257 7.2257 k = 0.3095-0.1816-0.0772 ( 12160 PWs) bands (ev): -42.6744 -42.6744 -42.6673 -42.6673 -42.6122 -42.6122 -42.6037 -42.6037 -5.2990 -5.2990 -2.2371 -2.2371 0.3446 0.3446 0.8712 0.8712 1.9590 1.9590 2.7969 2.7969 3.5406 3.5406 5.6872 5.6872 5.9116 5.9116 7.1895 7.1895 k = 0.3214-0.1886-0.0801 ( 12161 PWs) bands (ev): -42.6743 -42.6743 -42.6675 -42.6675 -42.6121 -42.6121 -42.6038 -42.6038 -5.2783 -5.2783 -2.2254 -2.2254 0.2937 0.2937 0.8808 0.8808 1.9291 1.9291 2.7384 2.7384 3.5035 3.5035 5.6310 5.6310 5.8570 5.8570 7.1549 7.1549 k = 0.3333-0.1956-0.0831 ( 12165 PWs) bands (ev): -42.6741 -42.6741 -42.6676 -42.6676 -42.6119 -42.6119 -42.6040 -42.6040 -5.2580 -5.2580 -2.2141 -2.2141 0.2378 0.2378 0.8986 0.8986 1.9009 1.9009 2.6839 2.6839 3.4684 3.4684 5.5562 5.5562 5.8236 5.8236 7.1221 7.1221 k = 0.3452-0.2025-0.0861 ( 12165 PWs) bands (ev): -42.6739 -42.6739 -42.6677 -42.6677 -42.6118 -42.6118 -42.6042 -42.6042 -5.2383 -5.2383 -2.2031 -2.2031 0.1802 0.1802 0.9213 0.9213 1.8745 1.8745 2.6339 2.6339 3.4355 3.4355 5.4715 5.4715 5.8034 5.8034 7.0912 7.0912 k = 0.3571-0.2095-0.0891 ( 12169 PWs) bands (ev): -42.6737 -42.6737 -42.6679 -42.6679 -42.6116 -42.6116 -42.6044 -42.6044 -5.2192 -5.2192 -2.1925 -2.1925 0.1230 0.1230 0.9464 0.9464 1.8498 1.8498 2.5884 2.5884 3.4048 3.4048 5.3838 5.3838 5.7901 5.7901 7.0623 7.0623 k = 0.3690-0.2165-0.0920 ( 12170 PWs) bands (ev): -42.6735 -42.6735 -42.6680 -42.6680 -42.6115 -42.6115 -42.6046 -42.6046 -5.2009 -5.2009 -2.1825 -2.1825 0.0678 0.0678 0.9724 0.9724 1.8270 1.8270 2.5475 2.5475 3.3763 3.3763 5.2970 5.2970 5.7807 5.7807 7.0355 7.0355 k = 0.3810-0.2235-0.0950 ( 12164 PWs) bands (ev): -42.6733 -42.6733 -42.6682 -42.6682 -42.6114 -42.6114 -42.6048 -42.6048 -5.1837 -5.1837 -2.1731 -2.1731 0.0156 0.0156 0.9981 0.9981 1.8061 1.8061 2.5114 2.5114 3.3502 3.3502 5.2132 5.2132 5.7735 5.7735 7.0108 7.0108 k = 0.3929-0.2305-0.0980 ( 12168 PWs) bands (ev): -42.6731 -42.6731 -42.6683 -42.6683 -42.6112 -42.6112 -42.6049 -42.6049 -5.1675 -5.1675 -2.1644 -2.1644 -0.0330 -0.0330 1.0226 1.0226 1.7870 1.7870 2.4799 2.4799 3.3264 3.3264 5.1338 5.1338 5.7678 5.7678 6.9883 6.9883 k = 0.4048-0.2375-0.1009 ( 12169 PWs) bands (ev): -42.6730 -42.6730 -42.6684 -42.6684 -42.6111 -42.6111 -42.6051 -42.6051 -5.1526 -5.1526 -2.1564 -2.1564 -0.0775 -0.0775 1.0455 1.0455 1.7699 1.7699 2.4531 2.4531 3.3050 3.3050 5.0600 5.0600 5.7633 5.7633 6.9680 6.9680 k = 0.4167-0.2444-0.1039 ( 12163 PWs) bands (ev): -42.6728 -42.6728 -42.6686 -42.6686 -42.6109 -42.6109 -42.6053 -42.6053 -5.1390 -5.1390 -2.1492 -2.1492 -0.1174 -0.1174 1.0661 1.0661 1.7548 1.7548 2.4307 2.4307 3.2860 3.2860 4.9925 4.9925 5.7596 5.7596 6.9501 6.9501 k = 0.4286-0.2514-0.1069 ( 12157 PWs) bands (ev): -42.6726 -42.6726 -42.6687 -42.6687 -42.6108 -42.6108 -42.6054 -42.6054 -5.1270 -5.1270 -2.1429 -2.1429 -0.1525 -0.1525 1.0843 1.0843 1.7416 1.7416 2.4125 2.4125 3.2695 3.2695 4.9321 4.9321 5.7566 5.7566 6.9344 6.9344 k = 0.4405-0.2584-0.1098 ( 12160 PWs) bands (ev): -42.6725 -42.6725 -42.6688 -42.6688 -42.6107 -42.6107 -42.6055 -42.6055 -5.1166 -5.1166 -2.1375 -2.1375 -0.1826 -0.1826 1.0998 1.0998 1.7305 1.7305 2.3981 2.3981 3.2555 3.2555 4.8797 4.8797 5.7541 5.7541 6.9211 6.9211 k = 0.4524-0.2654-0.1128 ( 12162 PWs) bands (ev): -42.6724 -42.6724 -42.6689 -42.6689 -42.6106 -42.6106 -42.6056 -42.6056 -5.1080 -5.1080 -2.1330 -2.1330 -0.2074 -0.2074 1.1124 1.1124 1.7213 1.7213 2.3871 2.3871 3.2440 3.2440 4.8358 4.8358 5.7523 5.7523 6.9101 6.9101 k = 0.4643-0.2724-0.1158 ( 12163 PWs) bands (ev): -42.6723 -42.6723 -42.6690 -42.6690 -42.6106 -42.6106 -42.6057 -42.6057 -5.1011 -5.1011 -2.1295 -2.1295 -0.2268 -0.2268 1.1223 1.1223 1.7142 1.7142 2.3791 2.3791 3.2351 3.2351 4.8010 4.8010 5.7508 5.7508 6.9016 6.9016 k = 0.4762-0.2794-0.1187 ( 12164 PWs) bands (ev): -42.6722 -42.6722 -42.6691 -42.6691 -42.6105 -42.6105 -42.6058 -42.6058 -5.0962 -5.0962 -2.1269 -2.1269 -0.2408 -0.2408 1.1293 1.1293 1.7091 1.7091 2.3737 2.3737 3.2287 3.2287 4.7757 4.7757 5.7498 5.7498 6.8955 6.8955 k = 0.4881-0.2863-0.1217 ( 12167 PWs) bands (ev): -42.6721 -42.6721 -42.6691 -42.6691 -42.6105 -42.6105 -42.6058 -42.6058 -5.0932 -5.0932 -2.1254 -2.1254 -0.2492 -0.2492 1.1335 1.1335 1.7060 1.7060 2.3707 2.3707 3.2249 3.2249 4.7605 4.7605 5.7492 5.7492 6.8918 6.8918 k = 0.5000-0.2933-0.1247 ( 12170 PWs) bands (ev): -42.6721 -42.6721 -42.6691 -42.6691 -42.6104 -42.6104 -42.6058 -42.6058 -5.0922 -5.0922 -2.1249 -2.1249 -0.2520 -0.2520 1.1349 1.1349 1.7050 1.7050 2.3697 2.3697 3.2236 3.2236 4.7553 4.7553 5.7491 5.7491 6.8906 6.8906 k = 0.5000-0.2933 0.2438 ( 12148 PWs) bands (ev): -42.6725 -42.6725 -42.6687 -42.6687 -42.6105 -42.6105 -42.6058 -42.6058 -5.0429 -5.0429 -2.3655 -2.3655 0.0166 0.0166 0.9392 0.9392 1.3503 1.3503 2.4953 2.4953 4.3490 4.3490 5.3094 5.3094 5.4715 5.4715 7.3852 7.3852 k = 0.4889-0.2868 0.2384 ( 12146 PWs) bands (ev): -42.6725 -42.6725 -42.6687 -42.6687 -42.6105 -42.6105 -42.6058 -42.6058 -5.0439 -5.0439 -2.3658 -2.3658 0.0189 0.0189 0.9406 0.9406 1.3514 1.3514 2.4931 2.4931 4.3490 4.3490 5.3086 5.3086 5.4769 5.4769 7.3875 7.3875 k = 0.4778-0.2803 0.2330 ( 12152 PWs) bands (ev): -42.6726 -42.6726 -42.6686 -42.6686 -42.6105 -42.6105 -42.6058 -42.6058 -5.0466 -5.0466 -2.3668 -2.3668 0.0259 0.0259 0.9449 0.9449 1.3549 1.3549 2.4867 2.4867 4.3490 4.3490 5.3065 5.3065 5.4926 5.4926 7.3942 7.3942 k = 0.4667-0.2738 0.2275 ( 12151 PWs) bands (ev): -42.6726 -42.6726 -42.6686 -42.6686 -42.6106 -42.6106 -42.6057 -42.6057 -5.0512 -5.0512 -2.3683 -2.3683 0.0376 0.0376 0.9518 0.9518 1.3606 1.3606 2.4763 2.4763 4.3490 4.3490 5.3046 5.3046 5.5171 5.5171 7.4054 7.4054 k = 0.4556-0.2673 0.2221 ( 12147 PWs) bands (ev): -42.6727 -42.6727 -42.6686 -42.6686 -42.6106 -42.6106 -42.6057 -42.6057 -5.0576 -5.0576 -2.3705 -2.3705 0.0538 0.0538 0.9611 0.9611 1.3685 1.3685 2.4626 2.4626 4.3491 4.3491 5.3037 5.3037 5.5489 5.5489 7.4210 7.4210 k = 0.4444-0.2607 0.2167 ( 12159 PWs) bands (ev): -42.6727 -42.6727 -42.6685 -42.6685 -42.6107 -42.6107 -42.6056 -42.6056 -5.0657 -5.0657 -2.3732 -2.3732 0.0745 0.0745 0.9725 0.9725 1.3788 1.3788 2.4462 2.4462 4.3492 4.3492 5.3048 5.3048 5.5868 5.5868 7.4407 7.4407 k = 0.4333-0.2542 0.2113 ( 12156 PWs) bands (ev): -42.6728 -42.6728 -42.6684 -42.6684 -42.6108 -42.6108 -42.6054 -42.6054 -5.0755 -5.0755 -2.3764 -2.3764 0.0997 0.0997 0.9855 0.9855 1.3913 1.3913 2.4281 2.4281 4.3494 4.3494 5.3081 5.3081 5.6299 5.6299 7.4644 7.4644 k = 0.4222-0.2477 0.2059 ( 12153 PWs) bands (ev): -42.6729 -42.6729 -42.6684 -42.6684 -42.6109 -42.6109 -42.6053 -42.6053 -5.0868 -5.0868 -2.3801 -2.3801 0.1291 0.1291 0.9994 0.9994 1.4060 1.4060 2.4092 2.4092 4.3498 4.3498 5.3138 5.3138 5.6772 5.6772 7.4917 7.4917 k = 0.4111-0.2412 0.2005 ( 12160 PWs) bands (ev): -42.6731 -42.6731 -42.6683 -42.6683 -42.6110 -42.6110 -42.6052 -42.6052 -5.0996 -5.0996 -2.3842 -2.3842 0.1628 0.1628 1.0135 1.0135 1.4230 1.4230 2.3908 2.3908 4.3504 4.3504 5.3219 5.3219 5.7282 5.7282 7.5218 7.5218 k = 0.4000-0.2347 0.1950 ( 12163 PWs) bands (ev): -42.6732 -42.6732 -42.6682 -42.6682 -42.6112 -42.6112 -42.6050 -42.6050 -5.1138 -5.1138 -2.3886 -2.3886 0.2005 0.2005 1.0271 1.0271 1.4422 1.4422 2.3742 2.3742 4.3512 4.3512 5.3324 5.3324 5.7820 5.7820 7.5532 7.5532 k = 0.3889-0.2281 0.1896 ( 12159 PWs) bands (ev): -42.6733 -42.6733 -42.6681 -42.6681 -42.6113 -42.6113 -42.6049 -42.6049 -5.1293 -5.1293 -2.3933 -2.3933 0.2420 0.2420 1.0393 1.0393 1.4636 1.4636 2.3608 2.3608 4.3522 4.3522 5.3451 5.3451 5.8379 5.8379 7.5831 7.5831 k = 0.3778-0.2216 0.1842 ( 12163 PWs) bands (ev): -42.6735 -42.6735 -42.6680 -42.6680 -42.6114 -42.6114 -42.6047 -42.6047 -5.1459 -5.1459 -2.3982 -2.3982 0.2871 0.2871 1.0491 1.0491 1.4871 1.4871 2.3520 2.3520 4.3537 4.3537 5.3599 5.3599 5.8954 5.8954 7.6066 7.6066 k = 0.3667-0.2151 0.1788 ( 12165 PWs) bands (ev): -42.6736 -42.6736 -42.6679 -42.6679 -42.6115 -42.6115 -42.6046 -42.6046 -5.1635 -5.1635 -2.4032 -2.4032 0.3354 0.3354 1.0557 1.0557 1.5127 1.5127 2.3492 2.3492 4.3555 4.3555 5.3767 5.3767 5.9537 5.9537 7.6220 7.6220 k = 0.3556-0.2086 0.1734 ( 12163 PWs) bands (ev): -42.6737 -42.6737 -42.6678 -42.6678 -42.6117 -42.6117 -42.6044 -42.6044 -5.1820 -5.1820 -2.4083 -2.4083 0.3865 0.3865 1.0586 1.0586 1.5405 1.5405 2.3535 2.3535 4.3577 4.3577 5.3953 5.3953 6.0123 6.0123 7.6328 7.6328 k = 0.3444-0.2021 0.1679 ( 12167 PWs) bands (ev): -42.6739 -42.6739 -42.6677 -42.6677 -42.6118 -42.6118 -42.6042 -42.6042 -5.2013 -5.2013 -2.4134 -2.4134 0.4399 0.4399 1.0575 1.0575 1.5703 1.5703 2.3660 2.3660 4.3604 4.3604 5.4156 5.4156 6.0704 6.0704 7.6428 7.6428 k = 0.3333-0.1956 0.1625 ( 12171 PWs) bands (ev): -42.6741 -42.6741 -42.6676 -42.6676 -42.6120 -42.6120 -42.6040 -42.6040 -5.2213 -5.2213 -2.4184 -2.4184 0.4946 0.4946 1.0527 1.0527 1.6022 1.6022 2.3871 2.3871 4.3636 4.3636 5.4374 5.4374 6.1274 6.1274 7.6538 7.6538 k = 0.3222-0.1890 0.1571 ( 12187 PWs) bands (ev): -42.6742 -42.6742 -42.6675 -42.6675 -42.6121 -42.6121 -42.6039 -42.6039 -5.2418 -5.2418 -2.4233 -2.4233 0.5493 0.5493 1.0455 1.0455 1.6360 1.6360 2.4173 2.4173 4.3674 4.3674 5.4606 5.4606 6.1828 6.1828 7.6669 7.6669 k = 0.3111-0.1825 0.1517 ( 12179 PWs) bands (ev): -42.6744 -42.6744 -42.6674 -42.6674 -42.6122 -42.6122 -42.6037 -42.6037 -5.2627 -5.2627 -2.4280 -2.4280 0.6016 0.6016 1.0382 1.0382 1.6717 1.6717 2.4563 2.4563 4.3717 4.3717 5.4850 5.4850 6.2360 6.2360 7.6827 7.6827 k = 0.3000-0.1760 0.1463 ( 12179 PWs) bands (ev): -42.6746 -42.6746 -42.6673 -42.6673 -42.6124 -42.6124 -42.6035 -42.6035 -5.2838 -5.2838 -2.4324 -2.4324 0.6478 0.6478 1.0349 1.0349 1.7093 1.7093 2.5039 2.5039 4.3766 4.3766 5.5104 5.5104 6.2866 6.2866 7.7015 7.7015 k = 0.2889-0.1695 0.1409 ( 12178 PWs) bands (ev): -42.6747 -42.6747 -42.6672 -42.6672 -42.6125 -42.6125 -42.6033 -42.6033 -5.3052 -5.3052 -2.4366 -2.4366 0.6823 0.6823 1.0418 1.0418 1.7488 1.7488 2.5594 2.5594 4.3821 4.3821 5.5366 5.5366 6.3339 6.3339 7.7234 7.7234 k = 0.2778-0.1630 0.1354 ( 12179 PWs) bands (ev): -42.6749 -42.6749 -42.6671 -42.6671 -42.6126 -42.6126 -42.6032 -42.6032 -5.3265 -5.3265 -2.4404 -2.4404 0.6994 0.6994 1.0649 1.0649 1.7899 1.7899 2.6222 2.6222 4.3882 4.3882 5.5635 5.5635 6.3778 6.3778 7.7483 7.7483 k = 0.2667-0.1564 0.1300 ( 12183 PWs) bands (ev): -42.6750 -42.6750 -42.6670 -42.6670 -42.6128 -42.6128 -42.6030 -42.6030 -5.3479 -5.3479 -2.4438 -2.4438 0.6976 0.6976 1.1065 1.1065 1.8327 1.8327 2.6916 2.6916 4.3949 4.3949 5.5907 5.5907 6.4177 6.4177 7.7751 7.7751 k = 0.2556-0.1499 0.1246 ( 12188 PWs) bands (ev): -42.6752 -42.6752 -42.6669 -42.6669 -42.6129 -42.6129 -42.6028 -42.6028 -5.3691 -5.3691 -2.4469 -2.4469 0.6803 0.6803 1.1636 1.1636 1.8770 1.8770 2.7668 2.7668 4.4021 4.4021 5.6180 5.6180 6.4535 6.4535 7.7989 7.7989 k = 0.2444-0.1434 0.1192 ( 12189 PWs) bands (ev): -42.6754 -42.6754 -42.6668 -42.6668 -42.6130 -42.6130 -42.6027 -42.6027 -5.3900 -5.3900 -2.4496 -2.4496 0.6524 0.6524 1.2317 1.2317 1.9228 1.9228 2.8471 2.8471 4.4099 4.4099 5.6453 5.6453 6.4849 6.4849 7.7689 7.7689 k = 0.2333-0.1369 0.1138 ( 12184 PWs) bands (ev): -42.6755 -42.6755 -42.6667 -42.6667 -42.6131 -42.6131 -42.6025 -42.6025 -5.4106 -5.4106 -2.4518 -2.4518 0.6179 0.6179 1.3074 1.3074 1.9699 1.9699 2.9319 2.9319 4.4181 4.4181 5.6721 5.6721 6.5115 6.5115 7.6761 7.6761 k = 0.2222-0.1304 0.1084 ( 12189 PWs) bands (ev): -42.6757 -42.6757 -42.6666 -42.6666 -42.6132 -42.6132 -42.6024 -42.6024 -5.4308 -5.4308 -2.4536 -2.4536 0.5793 0.5793 1.3883 1.3883 2.0181 2.0181 3.0205 3.0205 4.4267 4.4267 5.6983 5.6983 6.5331 6.5331 7.5702 7.5702 k = 0.2111-0.1238 0.1029 ( 12191 PWs) bands (ev): -42.6758 -42.6758 -42.6665 -42.6665 -42.6133 -42.6133 -42.6022 -42.6022 -5.4505 -5.4505 -2.4550 -2.4550 0.5385 0.5385 1.4730 1.4730 2.0675 2.0675 3.1124 3.1124 4.4357 4.4357 5.7235 5.7235 6.5493 6.5493 7.4597 7.4597 k = 0.2000-0.1173 0.0975 ( 12184 PWs) bands (ev): -42.6760 -42.6760 -42.6664 -42.6664 -42.6134 -42.6134 -42.6021 -42.6021 -5.4695 -5.4695 -2.4560 -2.4560 0.4964 0.4964 1.5604 1.5604 2.1177 2.1177 3.2068 3.2068 4.4449 4.4449 5.7474 5.7474 6.5593 6.5593 7.3477 7.3477 k = 0.1889-0.1108 0.0921 ( 12182 PWs) bands (ev): -42.6761 -42.6761 -42.6663 -42.6663 -42.6135 -42.6135 -42.6019 -42.6019 -5.4880 -5.4880 -2.4565 -2.4565 0.4541 0.4541 1.6498 1.6498 2.1685 2.1685 3.3034 3.3034 4.4542 4.4542 5.7697 5.7697 6.5626 6.5626 7.2361 7.2361 k = 0.1778-0.1043 0.0867 ( 12182 PWs) bands (ev): -42.6762 -42.6762 -42.6662 -42.6662 -42.6136 -42.6136 -42.6018 -42.6018 -5.5057 -5.5057 -2.4567 -2.4567 0.4120 0.4120 1.7406 1.7406 2.2199 2.2199 3.4013 3.4013 4.4636 4.4636 5.7899 5.7899 6.5582 6.5582 7.1262 7.1262 k = 0.1667-0.0978 0.0813 ( 12185 PWs) bands (ev): -42.6764 -42.6764 -42.6661 -42.6661 -42.6137 -42.6137 -42.6017 -42.6017 -5.5226 -5.5226 -2.4566 -2.4566 0.3708 0.3708 1.8322 1.8322 2.2714 2.2714 3.5001 3.5001 4.4729 4.4729 5.8078 5.8078 6.5454 6.5454 7.0189 7.0189 k = 0.1556-0.0913 0.0758 ( 12193 PWs) bands (ev): -42.6765 -42.6765 -42.6661 -42.6661 -42.6138 -42.6138 -42.6016 -42.6016 -5.5387 -5.5387 -2.4561 -2.4561 0.3308 0.3308 1.9241 1.9241 2.3229 2.3229 3.5992 3.5992 4.4820 4.4820 5.8229 5.8229 6.5237 6.5237 6.9149 6.9149 k = 0.1444-0.0847 0.0704 ( 12199 PWs) bands (ev): -42.6766 -42.6766 -42.6660 -42.6660 -42.6139 -42.6139 -42.6015 -42.6015 -5.5538 -5.5538 -2.4553 -2.4553 0.2923 0.2923 2.0156 2.0156 2.3740 2.3740 3.6978 3.6978 4.4908 4.4908 5.8346 5.8346 6.4933 6.4933 6.8150 6.8150 k = 0.1333-0.0782 0.0650 ( 12199 PWs) bands (ev): -42.6767 -42.6767 -42.6659 -42.6659 -42.6140 -42.6140 -42.6014 -42.6014 -5.5681 -5.5681 -2.4544 -2.4544 0.2556 0.2556 2.1063 2.1063 2.4244 2.4244 3.7952 3.7952 4.4990 4.4990 5.8423 5.8423 6.4552 6.4552 6.7196 6.7196 k = 0.1222-0.0717 0.0596 ( 12194 PWs) bands (ev): -42.6768 -42.6768 -42.6659 -42.6659 -42.6140 -42.6140 -42.6013 -42.6013 -5.5813 -5.5813 -2.4532 -2.4532 0.2211 0.2211 2.1955 2.1955 2.4736 2.4736 3.8907 3.8907 4.5066 4.5066 5.8454 5.8454 6.4115 6.4115 6.6294 6.6294 k = 0.1111-0.0652 0.0542 ( 12199 PWs) bands (ev): -42.6769 -42.6769 -42.6658 -42.6658 -42.6141 -42.6141 -42.6012 -42.6012 -5.5936 -5.5936 -2.4519 -2.4519 0.1888 0.1888 2.2823 2.2823 2.5214 2.5214 3.9834 3.9834 4.5135 4.5135 5.8429 5.8429 6.3649 6.3649 6.5449 6.5449 k = 0.1000-0.0587 0.0488 ( 12208 PWs) bands (ev): -42.6770 -42.6770 -42.6657 -42.6657 -42.6141 -42.6141 -42.6011 -42.6011 -5.6047 -5.6047 -2.4506 -2.4506 0.1590 0.1590 2.3661 2.3661 2.5671 2.5671 4.0724 4.0724 4.5195 4.5195 5.8340 5.8340 6.3186 6.3186 6.4668 6.4668 k = 0.0889-0.0521 0.0433 ( 12200 PWs) bands (ev): -42.6771 -42.6771 -42.6657 -42.6657 -42.6142 -42.6142 -42.6010 -42.6010 -5.6148 -5.6148 -2.4492 -2.4492 0.1319 0.1319 2.4457 2.4457 2.6103 2.6103 4.1567 4.1567 4.5247 4.5247 5.8181 5.8181 6.2755 6.2755 6.3959 6.3959 k = 0.0778-0.0456 0.0379 ( 12203 PWs) bands (ev): -42.6772 -42.6772 -42.6657 -42.6657 -42.6142 -42.6142 -42.6010 -42.6010 -5.6238 -5.6238 -2.4478 -2.4478 0.1077 0.1077 2.5202 2.5202 2.6505 2.6505 4.2350 4.2350 4.5290 4.5290 5.7953 5.7953 6.2376 6.2376 6.3332 6.3332 k = 0.0667-0.0391 0.0325 ( 12203 PWs) bands (ev): -42.6772 -42.6772 -42.6656 -42.6656 -42.6143 -42.6143 -42.6009 -42.6009 -5.6316 -5.6316 -2.4465 -2.4465 0.0864 0.0864 2.5884 2.5884 2.6871 2.6871 4.3063 4.3063 4.5324 4.5324 5.7672 5.7672 6.2049 6.2049 6.2803 6.2803 k = 0.0556-0.0326 0.0271 ( 12196 PWs) bands (ev): -42.6773 -42.6773 -42.6656 -42.6656 -42.6143 -42.6143 -42.6009 -42.6009 -5.6382 -5.6382 -2.4453 -2.4453 0.0681 0.0681 2.6489 2.6489 2.7197 2.7197 4.3693 4.3693 4.5351 4.5351 5.7360 5.7360 6.1757 6.1757 6.2391 6.2391 k = 0.0444-0.0261 0.0217 ( 12188 PWs) bands (ev): -42.6773 -42.6773 -42.6655 -42.6655 -42.6143 -42.6143 -42.6008 -42.6008 -5.6437 -5.6437 -2.4442 -2.4442 0.0531 0.0531 2.7001 2.7001 2.7480 2.7480 4.4226 4.4226 4.5374 4.5374 5.7050 5.7050 6.1481 6.1481 6.2108 6.2108 k = 0.0333-0.0196 0.0163 ( 12191 PWs) bands (ev): -42.6774 -42.6774 -42.6655 -42.6655 -42.6144 -42.6144 -42.6008 -42.6008 -5.6479 -5.6479 -2.4434 -2.4434 0.0413 0.0413 2.7401 2.7401 2.7720 2.7720 4.4648 4.4648 4.5395 4.5395 5.6773 5.6773 6.1232 6.1232 6.1934 6.1934 k = 0.0222-0.0130 0.0108 ( 12192 PWs) bands (ev): -42.6774 -42.6774 -42.6655 -42.6655 -42.6144 -42.6144 -42.6008 -42.6008 -5.6510 -5.6510 -2.4428 -2.4428 0.0328 0.0328 2.7672 2.7672 2.7920 2.7920 4.4945 4.4945 4.5421 4.5421 5.6555 5.6555 6.1038 6.1038 6.1833 6.1833 k = 0.0111-0.0065 0.0054 ( 12192 PWs) bands (ev): -42.6774 -42.6774 -42.6655 -42.6655 -42.6144 -42.6144 -42.6008 -42.6008 -5.6528 -5.6528 -2.4424 -2.4424 0.0277 0.0277 2.7818 2.7818 2.8063 2.8063 4.5109 4.5109 4.5453 4.5453 5.6416 5.6416 6.0916 6.0916 6.1781 6.1781 k = 0.0000 0.0000 0.0000 ( 12197 PWs) bands (ev): -42.6774 -42.6774 -42.6655 -42.6655 -42.6144 -42.6144 -42.6008 -42.6008 -5.6534 -5.6534 -2.4423 -2.4423 0.0260 0.0260 2.7863 2.7863 2.8115 2.8115 4.5157 4.5157 4.5471 4.5471 5.6368 5.6368 6.0874 6.0874 6.1764 6.1764 Writing output data file Li2Si.save init_run : 0.31s CPU 0.44s WALL ( 1 calls) electrons : 179.37s CPU 181.21s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 179.37s CPU 181.20s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.07s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.14s WALL ( 354 calls) cegterg : 151.20s CPU 152.31s WALL ( 442 calls) Called by sum_band: Called by *egterg: h_psi : 128.77s CPU 130.10s WALL ( 7231 calls) s_psi : 4.15s CPU 4.13s WALL ( 7231 calls) g_psi : 0.46s CPU 0.38s WALL ( 6435 calls) cdiaghg : 22.90s CPU 23.21s WALL ( 6789 calls) cegterg:over : 5.72s CPU 5.59s WALL ( 6435 calls) cegterg:upda : 6.74s CPU 6.75s WALL ( 6435 calls) cegterg:last : 2.84s CPU 2.77s WALL ( 1247 calls) cdiaghg:chol : 1.56s CPU 1.44s WALL ( 6789 calls) cdiaghg:inve : 0.52s CPU 0.49s WALL ( 6789 calls) cdiaghg:para : 1.46s CPU 1.47s WALL ( 13578 calls) Called by h_psi: h_psi:vloc : 118.12s CPU 119.32s WALL ( 7231 calls) h_psi:vnl : 10.28s CPU 10.44s WALL ( 7231 calls) add_vuspsi : 4.84s CPU 4.97s WALL ( 7231 calls) General routines calbec : 5.40s CPU 5.45s WALL ( 7231 calls) fft : 0.01s CPU 0.01s WALL ( 15 calls) fftw : 111.11s CPU 112.55s WALL ( 474092 calls) davcio : 0.24s CPU 0.36s WALL ( 708 calls) Parallel routines fft_scatter : 29.15s CPU 30.07s WALL ( 474107 calls) PWSCF : 3m19.20s CPU 3m36.19s WALL This run was terminated on: 20:20:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=