Program PWSCF v.5.1.1 starts on 12Jun2016 at 12:43:59 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./AlPO4.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 28 8 1291 563 88 Max 50 29 9 1297 579 90 Sum 2385 1369 401 62079 27317 4279 bravais-lattice index = 14 lattice parameter (alat) = 9.6198 a.u. unit-cell volume = 629.4114 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.619810 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.500115 celldm(5)= -0.500115 celldm(6)= 0.000230 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000230 1.000000 0.000000 ) a(3) = ( -0.500115 -0.500000 0.707026 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000230 0.707188 ) b(2) = ( 0.000000 1.000000 0.707188 ) b(3) = ( 0.000000 0.000000 1.414376 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /home/autes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /home/autes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Al 3.00 26.98150 Al( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 333 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 2) = ( 0.0000000 0.0000000 0.0160725), wk = 0.0030030 k( 3) = ( 0.0000000 0.0000000 0.0321449), wk = 0.0030030 k( 4) = ( 0.0000000 0.0000000 0.0482174), wk = 0.0030030 k( 5) = ( 0.0000000 0.0000000 0.0642898), wk = 0.0030030 k( 6) = ( 0.0000000 0.0000000 0.0803623), wk = 0.0030030 k( 7) = ( 0.0000000 0.0000000 0.0964347), wk = 0.0030030 k( 8) = ( 0.0000000 0.0000000 0.1125072), wk = 0.0030030 k( 9) = ( 0.0000000 0.0000000 0.1285796), wk = 0.0030030 k( 10) = ( 0.0000000 0.0000000 0.1446521), wk = 0.0030030 k( 11) = ( 0.0000000 0.0000000 0.1607245), wk = 0.0030030 k( 12) = ( 0.0000000 0.0000000 0.1767970), wk = 0.0030030 k( 13) = ( 0.0000000 0.0000000 0.1928695), wk = 0.0030030 k( 14) = ( 0.0000000 0.0000000 0.2089419), wk = 0.0030030 k( 15) = ( 0.0000000 0.0000000 0.2250144), wk = 0.0030030 k( 16) = ( 0.0000000 0.0000000 0.2410868), wk = 0.0030030 k( 17) = ( 0.0000000 0.0000000 0.2571593), wk = 0.0030030 k( 18) = ( 0.0000000 0.0000000 0.2732317), wk = 0.0030030 k( 19) = ( 0.0000000 0.0000000 0.2893042), wk = 0.0030030 k( 20) = ( 0.0000000 0.0000000 0.3053766), wk = 0.0030030 k( 21) = ( 0.0000000 0.0000000 0.3214491), wk = 0.0030030 k( 22) = ( 0.0000000 0.0000000 0.3375215), wk = 0.0030030 k( 23) = ( 0.0000000 0.0000000 0.3535940), wk = 0.0030030 k( 24) = ( 0.0000000 0.0000000 0.3696664), wk = 0.0030030 k( 25) = ( 0.0000000 0.0000000 0.3857389), wk = 0.0030030 k( 26) = ( 0.0000000 0.0000000 0.4018113), wk = 0.0030030 k( 27) = ( 0.0000000 0.0000000 0.4178838), wk = 0.0030030 k( 28) = ( 0.0000000 0.0000000 0.4339563), wk = 0.0030030 k( 29) = ( 0.0000000 0.0000000 0.4500287), wk = 0.0030030 k( 30) = ( 0.0000000 0.0000000 0.4661012), wk = 0.0030030 k( 31) = ( 0.0000000 0.0000000 0.4821736), wk = 0.0030030 k( 32) = ( 0.0000000 0.0000000 0.4982461), wk = 0.0030030 k( 33) = ( 0.0000000 0.0000000 0.5143185), wk = 0.0030030 k( 34) = ( 0.0000000 0.0000000 0.5303910), wk = 0.0030030 k( 35) = ( 0.0000000 0.0000000 0.5464634), wk = 0.0030030 k( 36) = ( 0.0000000 0.0000000 0.5625359), wk = 0.0030030 k( 37) = ( 0.0000000 0.0000000 0.5786083), wk = 0.0030030 k( 38) = ( 0.0000000 0.0000000 0.5946808), wk = 0.0030030 k( 39) = ( 0.0000000 0.0000000 0.6107532), wk = 0.0030030 k( 40) = ( 0.0000000 0.0000000 0.6268257), wk = 0.0030030 k( 41) = ( 0.0000000 0.0000000 0.6428982), wk = 0.0030030 k( 42) = ( 0.0000000 0.0000000 0.6589706), wk = 0.0030030 k( 43) = ( 0.0000000 0.0000000 0.6750431), wk = 0.0030030 k( 44) = ( 0.0000000 0.0000000 0.6911155), wk = 0.0030030 k( 45) = ( 0.0000000 0.0000000 0.7071880), wk = 0.0030030 k( 46) = ( 0.0000000 0.0000000 0.7071880), wk = 0.0030030 k( 47) = ( -0.0113584 0.0113610 0.7071880), wk = 0.0030030 k( 48) = ( -0.0227168 0.0227221 0.7071880), wk = 0.0030030 k( 49) = ( -0.0340753 0.0340831 0.7071880), wk = 0.0030030 k( 50) = ( -0.0454337 0.0454441 0.7071880), wk = 0.0030030 k( 51) = ( -0.0567921 0.0568051 0.7071880), wk = 0.0030030 k( 52) = ( -0.0681505 0.0681662 0.7071880), wk = 0.0030030 k( 53) = ( -0.0795089 0.0795272 0.7071880), wk = 0.0030030 k( 54) = ( -0.0908673 0.0908882 0.7071880), wk = 0.0030030 k( 55) = ( -0.1022258 0.1022492 0.7071880), wk = 0.0030030 k( 56) = ( -0.1135842 0.1136103 0.7071880), wk = 0.0030030 k( 57) = ( -0.1249426 0.1249713 0.7071880), wk = 0.0030030 k( 58) = ( -0.1363010 0.1363323 0.7071880), wk = 0.0030030 k( 59) = ( -0.1476594 0.1476934 0.7071880), wk = 0.0030030 k( 60) = ( -0.1590179 0.1590544 0.7071880), wk = 0.0030030 k( 61) = ( -0.1703763 0.1704154 0.7071880), wk = 0.0030030 k( 62) = ( -0.1817347 0.1817764 0.7071880), wk = 0.0030030 k( 63) = ( -0.1930931 0.1931375 0.7071880), wk = 0.0030030 k( 64) = ( -0.2044516 0.2044985 0.7071880), wk = 0.0030030 k( 65) = ( -0.2158100 0.2158595 0.7071880), wk = 0.0030030 k( 66) = ( -0.2271684 0.2272206 0.7071880), wk = 0.0030030 k( 67) = ( -0.2385268 0.2385816 0.7071880), wk = 0.0030030 k( 68) = ( -0.2498852 0.2499426 0.7071880), wk = 0.0030030 k( 69) = ( -0.2498852 0.2499426 0.7071880), wk = 0.0030030 k( 70) = ( -0.2577013 0.2577605 0.6961331), wk = 0.0030030 k( 71) = ( -0.2655174 0.2655784 0.6850782), wk = 0.0030030 k( 72) = ( -0.2733335 0.2733962 0.6740233), wk = 0.0030030 k( 73) = ( -0.2811496 0.2812141 0.6629684), wk = 0.0030030 k( 74) = ( -0.2889657 0.2890320 0.6519136), wk = 0.0030030 k( 75) = ( -0.2967817 0.2968499 0.6408587), wk = 0.0030030 k( 76) = ( -0.3045978 0.3046678 0.6298038), wk = 0.0030030 k( 77) = ( -0.3124139 0.3124857 0.6187489), wk = 0.0030030 k( 78) = ( -0.3202300 0.3203035 0.6076940), wk = 0.0030030 k( 79) = ( -0.3280461 0.3281214 0.5966391), wk = 0.0030030 k( 80) = ( -0.3358622 0.3359393 0.5855842), wk = 0.0030030 k( 81) = ( -0.3436783 0.3437572 0.5745294), wk = 0.0030030 k( 82) = ( -0.3514944 0.3515751 0.5634745), wk = 0.0030030 k( 83) = ( -0.3593104 0.3593929 0.5524196), wk = 0.0030030 k( 84) = ( -0.3671265 0.3672108 0.5413647), wk = 0.0030030 k( 85) = ( -0.3749426 0.3750287 0.5303098), wk = 0.0030030 k( 86) = ( -0.3749426 0.3750287 0.5303098), wk = 0.0030030 k( 87) = ( -0.3669651 0.3670494 0.5190266), wk = 0.0030030 k( 88) = ( -0.3589876 0.3590700 0.5077434), wk = 0.0030030 k( 89) = ( -0.3510101 0.3510907 0.4964602), wk = 0.0030030 k( 90) = ( -0.3430326 0.3431114 0.4851771), wk = 0.0030030 k( 91) = ( -0.3350551 0.3351320 0.4738939), wk = 0.0030030 k( 92) = ( -0.3270776 0.3271527 0.4626107), wk = 0.0030030 k( 93) = ( -0.3191001 0.3191734 0.4513275), wk = 0.0030030 k( 94) = ( -0.3111226 0.3111940 0.4400443), wk = 0.0030030 k( 95) = ( -0.3031451 0.3032147 0.4287611), wk = 0.0030030 k( 96) = ( -0.2951676 0.2952354 0.4174779), wk = 0.0030030 k( 97) = ( -0.2871901 0.2872560 0.4061948), wk = 0.0030030 k( 98) = ( -0.2792126 0.2792767 0.3949116), wk = 0.0030030 k( 99) = ( -0.2712351 0.2712974 0.3836284), wk = 0.0030030 k( 100) = ( -0.2632576 0.2633180 0.3723452), wk = 0.0030030 k( 101) = ( -0.2552801 0.2553387 0.3610620), wk = 0.0030030 k( 102) = ( -0.2473026 0.2473594 0.3497788), wk = 0.0030030 k( 103) = ( -0.2393251 0.2393800 0.3384956), wk = 0.0030030 k( 104) = ( -0.2313476 0.2314007 0.3272124), wk = 0.0030030 k( 105) = ( -0.2233701 0.2234214 0.3159293), wk = 0.0030030 k( 106) = ( -0.2153926 0.2154420 0.3046461), wk = 0.0030030 k( 107) = ( -0.2074151 0.2074627 0.2933629), wk = 0.0030030 k( 108) = ( -0.1994376 0.1994834 0.2820797), wk = 0.0030030 k( 109) = ( -0.1914601 0.1915040 0.2707965), wk = 0.0030030 k( 110) = ( -0.1834825 0.1835247 0.2595133), wk = 0.0030030 k( 111) = ( -0.1755050 0.1755454 0.2482301), wk = 0.0030030 k( 112) = ( -0.1675275 0.1675660 0.2369469), wk = 0.0030030 k( 113) = ( -0.1595500 0.1595867 0.2256638), wk = 0.0030030 k( 114) = ( -0.1515726 0.1516074 0.2143806), wk = 0.0030030 k( 115) = ( -0.1435950 0.1436280 0.2030974), wk = 0.0030030 k( 116) = ( -0.1356175 0.1356487 0.1918142), wk = 0.0030030 k( 117) = ( -0.1276400 0.1276694 0.1805310), wk = 0.0030030 k( 118) = ( -0.1196625 0.1196900 0.1692478), wk = 0.0030030 k( 119) = ( -0.1116850 0.1117107 0.1579646), wk = 0.0030030 k( 120) = ( -0.1037075 0.1037313 0.1466814), wk = 0.0030030 k( 121) = ( -0.0957300 0.0957520 0.1353983), wk = 0.0030030 k( 122) = ( -0.0877525 0.0877727 0.1241151), wk = 0.0030030 k( 123) = ( -0.0797750 0.0797933 0.1128319), wk = 0.0030030 k( 124) = ( -0.0717975 0.0718140 0.1015487), wk = 0.0030030 k( 125) = ( -0.0638200 0.0638347 0.0902655), wk = 0.0030030 k( 126) = ( -0.0558425 0.0558553 0.0789823), wk = 0.0030030 k( 127) = ( -0.0478650 0.0478760 0.0676991), wk = 0.0030030 k( 128) = ( -0.0398875 0.0398967 0.0564159), wk = 0.0030030 k( 129) = ( -0.0319100 0.0319173 0.0451328), wk = 0.0030030 k( 130) = ( -0.0239325 0.0239380 0.0338496), wk = 0.0030030 k( 131) = ( -0.0159550 0.0159587 0.0225664), wk = 0.0030030 k( 132) = ( -0.0079775 0.0079793 0.0112832), wk = 0.0030030 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 135) = ( 0.0113636 0.0113610 0.0000000), wk = 0.0030030 k( 136) = ( 0.0227273 0.0227221 0.0000000), wk = 0.0030030 k( 137) = ( 0.0340909 0.0340831 0.0000000), wk = 0.0030030 k( 138) = ( 0.0454546 0.0454441 0.0000000), wk = 0.0030030 k( 139) = ( 0.0568182 0.0568051 0.0000000), wk = 0.0030030 k( 140) = ( 0.0681818 0.0681662 0.0000000), wk = 0.0030030 k( 141) = ( 0.0795455 0.0795272 0.0000000), wk = 0.0030030 k( 142) = ( 0.0909091 0.0908882 0.0000000), wk = 0.0030030 k( 143) = ( 0.1022727 0.1022493 0.0000000), wk = 0.0030030 k( 144) = ( 0.1136364 0.1136103 0.0000000), wk = 0.0030030 k( 145) = ( 0.1250000 0.1249713 0.0000000), wk = 0.0030030 k( 146) = ( 0.1363636 0.1363323 0.0000000), wk = 0.0030030 k( 147) = ( 0.1477273 0.1476934 0.0000000), wk = 0.0030030 k( 148) = ( 0.1590909 0.1590544 0.0000000), wk = 0.0030030 k( 149) = ( 0.1704546 0.1704154 0.0000000), wk = 0.0030030 k( 150) = ( 0.1818182 0.1817764 0.0000000), wk = 0.0030030 k( 151) = ( 0.1931818 0.1931375 0.0000000), wk = 0.0030030 k( 152) = ( 0.2045454 0.2044985 0.0000000), wk = 0.0030030 k( 153) = ( 0.2159091 0.2158595 0.0000000), wk = 0.0030030 k( 154) = ( 0.2272727 0.2272206 0.0000000), wk = 0.0030030 k( 155) = ( 0.2386364 0.2385816 0.0000000), wk = 0.0030030 k( 156) = ( 0.2500000 0.2499426 0.0000000), wk = 0.0030030 k( 157) = ( 0.2613636 0.2613036 0.0000000), wk = 0.0030030 k( 158) = ( 0.2727273 0.2726647 0.0000000), wk = 0.0030030 k( 159) = ( 0.2840909 0.2840257 0.0000000), wk = 0.0030030 k( 160) = ( 0.2954545 0.2953867 0.0000000), wk = 0.0030030 k( 161) = ( 0.3068182 0.3067477 0.0000000), wk = 0.0030030 k( 162) = ( 0.3181818 0.3181088 0.0000000), wk = 0.0030030 k( 163) = ( 0.3295455 0.3294698 0.0000000), wk = 0.0030030 k( 164) = ( 0.3409091 0.3408308 0.0000000), wk = 0.0030030 k( 165) = ( 0.3522727 0.3521919 0.0000000), wk = 0.0030030 k( 166) = ( 0.3636364 0.3635529 0.0000000), wk = 0.0030030 k( 167) = ( 0.3750000 0.3749139 0.0000000), wk = 0.0030030 k( 168) = ( 0.3863636 0.3862749 0.0000000), wk = 0.0030030 k( 169) = ( 0.3977273 0.3976360 0.0000000), wk = 0.0030030 k( 170) = ( 0.4090909 0.4089970 0.0000000), wk = 0.0030030 k( 171) = ( 0.4204545 0.4203580 0.0000000), wk = 0.0030030 k( 172) = ( 0.4318182 0.4317190 0.0000000), wk = 0.0030030 k( 173) = ( 0.4431818 0.4430801 0.0000000), wk = 0.0030030 k( 174) = ( 0.4545455 0.4544411 0.0000000), wk = 0.0030030 k( 175) = ( 0.4659091 0.4658021 0.0000000), wk = 0.0030030 k( 176) = ( 0.4772727 0.4771632 0.0000000), wk = 0.0030030 k( 177) = ( 0.4886364 0.4885242 0.0000000), wk = 0.0030030 k( 178) = ( 0.5000000 0.4998852 0.0000000), wk = 0.0030030 k( 179) = ( 0.5000000 0.4998852 0.0000000), wk = 0.0030030 k( 180) = ( 0.4921839 0.5077031 0.0110549), wk = 0.0030030 k( 181) = ( 0.4843678 0.5155210 0.0221098), wk = 0.0030030 k( 182) = ( 0.4765517 0.5233389 0.0331647), wk = 0.0030030 k( 183) = ( 0.4687357 0.5311567 0.0442195), wk = 0.0030030 k( 184) = ( 0.4609196 0.5389746 0.0552744), wk = 0.0030030 k( 185) = ( 0.4531035 0.5467925 0.0663293), wk = 0.0030030 k( 186) = ( 0.4452874 0.5546104 0.0773842), wk = 0.0030030 k( 187) = ( 0.4374713 0.5624283 0.0884391), wk = 0.0030030 k( 188) = ( 0.4296552 0.5702461 0.0994940), wk = 0.0030030 k( 189) = ( 0.4218391 0.5780640 0.1105489), wk = 0.0030030 k( 190) = ( 0.4140231 0.5858819 0.1216037), wk = 0.0030030 k( 191) = ( 0.4062070 0.5936998 0.1326586), wk = 0.0030030 k( 192) = ( 0.3983909 0.6015177 0.1437135), wk = 0.0030030 k( 193) = ( 0.3905748 0.6093355 0.1547684), wk = 0.0030030 k( 194) = ( 0.3827587 0.6171534 0.1658233), wk = 0.0030030 k( 195) = ( 0.3749426 0.6249713 0.1768782), wk = 0.0030030 k( 196) = ( 0.3749426 0.6249713 0.1768782), wk = 0.0030030 k( 197) = ( 0.3610559 0.6203427 0.1834232), wk = 0.0030030 k( 198) = ( 0.3471691 0.6157142 0.1899682), wk = 0.0030030 k( 199) = ( 0.3332823 0.6110856 0.1965133), wk = 0.0030030 k( 200) = ( 0.3193956 0.6064571 0.2030583), wk = 0.0030030 k( 201) = ( 0.3055088 0.6018285 0.2096033), wk = 0.0030030 k( 202) = ( 0.2916220 0.5971999 0.2161483), wk = 0.0030030 k( 203) = ( 0.2777353 0.5925713 0.2226934), wk = 0.0030030 k( 204) = ( 0.2638485 0.5879428 0.2292384), wk = 0.0030030 k( 205) = ( 0.2499617 0.5833142 0.2357834), wk = 0.0030030 k( 206) = ( 0.2360750 0.5786857 0.2423285), wk = 0.0030030 k( 207) = ( 0.2221882 0.5740571 0.2488735), wk = 0.0030030 k( 208) = ( 0.2083014 0.5694285 0.2554185), wk = 0.0030030 k( 209) = ( 0.1944147 0.5647999 0.2619636), wk = 0.0030030 k( 210) = ( 0.1805279 0.5601714 0.2685086), wk = 0.0030030 k( 211) = ( 0.1666412 0.5555428 0.2750536), wk = 0.0030030 k( 212) = ( 0.1527544 0.5509143 0.2815987), wk = 0.0030030 k( 213) = ( 0.1388676 0.5462857 0.2881437), wk = 0.0030030 k( 214) = ( 0.1249809 0.5416571 0.2946887), wk = 0.0030030 k( 215) = ( 0.1110941 0.5370285 0.3012337), wk = 0.0030030 k( 216) = ( 0.0972073 0.5324000 0.3077788), wk = 0.0030030 k( 217) = ( 0.0833206 0.5277714 0.3143238), wk = 0.0030030 k( 218) = ( 0.0694338 0.5231429 0.3208688), wk = 0.0030030 k( 219) = ( 0.0555471 0.5185143 0.3274139), wk = 0.0030030 k( 220) = ( 0.0416603 0.5138857 0.3339589), wk = 0.0030030 k( 221) = ( 0.0277735 0.5092571 0.3405039), wk = 0.0030030 k( 222) = ( 0.0138868 0.5046286 0.3470490), wk = 0.0030030 k( 223) = ( 0.0000000 0.5000000 0.3535940), wk = 0.0030030 k( 224) = ( 0.0000000 0.5000000 0.3535940), wk = 0.0030030 k( 225) = ( 0.0080645 0.4919336 0.3650002), wk = 0.0030030 k( 226) = ( 0.0161290 0.4838673 0.3764065), wk = 0.0030030 k( 227) = ( 0.0241936 0.4758009 0.3878128), wk = 0.0030030 k( 228) = ( 0.0322581 0.4677345 0.3992190), wk = 0.0030030 k( 229) = ( 0.0403226 0.4596682 0.4106253), wk = 0.0030030 k( 230) = ( 0.0483871 0.4516018 0.4220315), wk = 0.0030030 k( 231) = ( 0.0564516 0.4435354 0.4334378), wk = 0.0030030 k( 232) = ( 0.0645161 0.4354691 0.4448440), wk = 0.0030030 k( 233) = ( 0.0725806 0.4274027 0.4562503), wk = 0.0030030 k( 234) = ( 0.0806452 0.4193363 0.4676566), wk = 0.0030030 k( 235) = ( 0.0887097 0.4112700 0.4790628), wk = 0.0030030 k( 236) = ( 0.0967742 0.4032036 0.4904691), wk = 0.0030030 k( 237) = ( 0.1048387 0.3951372 0.5018753), wk = 0.0030030 k( 238) = ( 0.1129032 0.3870709 0.5132816), wk = 0.0030030 k( 239) = ( 0.1209677 0.3790045 0.5246878), wk = 0.0030030 k( 240) = ( 0.1290323 0.3709381 0.5360941), wk = 0.0030030 k( 241) = ( 0.1370968 0.3628718 0.5475004), wk = 0.0030030 k( 242) = ( 0.1451613 0.3548054 0.5589066), wk = 0.0030030 k( 243) = ( 0.1532258 0.3467390 0.5703129), wk = 0.0030030 k( 244) = ( 0.1612903 0.3386727 0.5817191), wk = 0.0030030 k( 245) = ( 0.1693548 0.3306063 0.5931254), wk = 0.0030030 k( 246) = ( 0.1774194 0.3225399 0.6045316), wk = 0.0030030 k( 247) = ( 0.1854839 0.3144736 0.6159379), wk = 0.0030030 k( 248) = ( 0.1935484 0.3064072 0.6273442), wk = 0.0030030 k( 249) = ( 0.2016129 0.2983408 0.6387504), wk = 0.0030030 k( 250) = ( 0.2096774 0.2902744 0.6501567), wk = 0.0030030 k( 251) = ( 0.2177419 0.2822081 0.6615629), wk = 0.0030030 k( 252) = ( 0.2258064 0.2741417 0.6729692), wk = 0.0030030 k( 253) = ( 0.2338710 0.2660753 0.6843755), wk = 0.0030030 k( 254) = ( 0.2419355 0.2580090 0.6957817), wk = 0.0030030 k( 255) = ( 0.2500000 0.2499426 0.7071880), wk = 0.0030030 k( 256) = ( 0.2500000 0.2499426 0.7071880), wk = 0.0030030 k( 257) = ( 0.2580645 0.2580053 0.6957870), wk = 0.0030030 k( 258) = ( 0.2661290 0.2660679 0.6843859), wk = 0.0030030 k( 259) = ( 0.2741936 0.2741306 0.6729849), wk = 0.0030030 k( 260) = ( 0.2822581 0.2821933 0.6615839), wk = 0.0030030 k( 261) = ( 0.2903226 0.2902559 0.6501829), wk = 0.0030030 k( 262) = ( 0.2983871 0.2983186 0.6387818), wk = 0.0030030 k( 263) = ( 0.3064516 0.3063813 0.6273808), wk = 0.0030030 k( 264) = ( 0.3145161 0.3144439 0.6159798), wk = 0.0030030 k( 265) = ( 0.3225807 0.3225066 0.6045788), wk = 0.0030030 k( 266) = ( 0.3306452 0.3305693 0.5931778), wk = 0.0030030 k( 267) = ( 0.3387097 0.3386319 0.5817767), wk = 0.0030030 k( 268) = ( 0.3467742 0.3466946 0.5703757), wk = 0.0030030 k( 269) = ( 0.3548387 0.3547572 0.5589747), wk = 0.0030030 k( 270) = ( 0.3629032 0.3628199 0.5475737), wk = 0.0030030 k( 271) = ( 0.3709677 0.3708826 0.5361727), wk = 0.0030030 k( 272) = ( 0.3790323 0.3789452 0.5247716), wk = 0.0030030 k( 273) = ( 0.3870968 0.3870079 0.5133706), wk = 0.0030030 k( 274) = ( 0.3951613 0.3950706 0.5019696), wk = 0.0030030 k( 275) = ( 0.4032258 0.4031332 0.4905686), wk = 0.0030030 k( 276) = ( 0.4112903 0.4111959 0.4791675), wk = 0.0030030 k( 277) = ( 0.4193548 0.4192586 0.4677665), wk = 0.0030030 k( 278) = ( 0.4274193 0.4273212 0.4563655), wk = 0.0030030 k( 279) = ( 0.4354839 0.4353839 0.4449645), wk = 0.0030030 k( 280) = ( 0.4435484 0.4434466 0.4335635), wk = 0.0030030 k( 281) = ( 0.4516129 0.4515092 0.4221625), wk = 0.0030030 k( 282) = ( 0.4596774 0.4595719 0.4107614), wk = 0.0030030 k( 283) = ( 0.4677419 0.4676346 0.3993604), wk = 0.0030030 k( 284) = ( 0.4758064 0.4756972 0.3879594), wk = 0.0030030 k( 285) = ( 0.4838710 0.4837599 0.3765584), wk = 0.0030030 k( 286) = ( 0.4919355 0.4918225 0.3651573), wk = 0.0030030 k( 287) = ( 0.5000000 0.4998852 0.3537563), wk = 0.0030030 k( 288) = ( 0.5000000 0.4998852 0.3537563), wk = 0.0030030 k( 289) = ( 0.5000000 0.4998852 0.3376765), wk = 0.0030030 k( 290) = ( 0.5000000 0.4998852 0.3215967), wk = 0.0030030 k( 291) = ( 0.5000000 0.4998852 0.3055168), wk = 0.0030030 k( 292) = ( 0.5000000 0.4998852 0.2894370), wk = 0.0030030 k( 293) = ( 0.5000000 0.4998852 0.2733572), wk = 0.0030030 k( 294) = ( 0.5000000 0.4998852 0.2572773), wk = 0.0030030 k( 295) = ( 0.5000000 0.4998852 0.2411975), wk = 0.0030030 k( 296) = ( 0.5000000 0.4998852 0.2251177), wk = 0.0030030 k( 297) = ( 0.5000000 0.4998852 0.2090378), wk = 0.0030030 k( 298) = ( 0.5000000 0.4998852 0.1929580), wk = 0.0030030 k( 299) = ( 0.5000000 0.4998852 0.1768782), wk = 0.0030030 k( 300) = ( 0.5000000 0.4998852 0.1607983), wk = 0.0030030 k( 301) = ( 0.5000000 0.4998852 0.1447185), wk = 0.0030030 k( 302) = ( 0.5000000 0.4998852 0.1286387), wk = 0.0030030 k( 303) = ( 0.5000000 0.4998852 0.1125588), wk = 0.0030030 k( 304) = ( 0.5000000 0.4998852 0.0964790), wk = 0.0030030 k( 305) = ( 0.5000000 0.4998852 0.0803992), wk = 0.0030030 k( 306) = ( 0.5000000 0.4998852 0.0643193), wk = 0.0030030 k( 307) = ( 0.5000000 0.4998852 0.0482395), wk = 0.0030030 k( 308) = ( 0.5000000 0.4998852 0.0321597), wk = 0.0030030 k( 309) = ( 0.5000000 0.4998852 0.0160798), wk = 0.0030030 k( 310) = ( 0.5000000 0.4998852 0.0000000), wk = 0.0030030 k( 311) = ( 0.0000000 0.0000000 0.7071880), wk = 0.0030030 k( 312) = ( 0.0113636 0.0113610 0.7071880), wk = 0.0030030 k( 313) = ( 0.0227273 0.0227221 0.7071880), wk = 0.0030030 k( 314) = ( 0.0340909 0.0340831 0.7071880), wk = 0.0030030 k( 315) = ( 0.0454546 0.0454441 0.7071880), wk = 0.0030030 k( 316) = ( 0.0568182 0.0568051 0.7071880), wk = 0.0030030 k( 317) = ( 0.0681818 0.0681662 0.7071880), wk = 0.0030030 k( 318) = ( 0.0795455 0.0795272 0.7071880), wk = 0.0030030 k( 319) = ( 0.0909091 0.0908882 0.7071880), wk = 0.0030030 k( 320) = ( 0.1022727 0.1022493 0.7071880), wk = 0.0030030 k( 321) = ( 0.1136364 0.1136103 0.7071880), wk = 0.0030030 k( 322) = ( 0.1250000 0.1249713 0.7071880), wk = 0.0030030 k( 323) = ( 0.1363636 0.1363323 0.7071880), wk = 0.0030030 k( 324) = ( 0.1477273 0.1476934 0.7071880), wk = 0.0030030 k( 325) = ( 0.1590909 0.1590544 0.7071880), wk = 0.0030030 k( 326) = ( 0.1704546 0.1704154 0.7071880), wk = 0.0030030 k( 327) = ( 0.1818182 0.1817764 0.7071880), wk = 0.0030030 k( 328) = ( 0.1931818 0.1931375 0.7071880), wk = 0.0030030 k( 329) = ( 0.2045454 0.2044985 0.7071880), wk = 0.0030030 k( 330) = ( 0.2159091 0.2158595 0.7071880), wk = 0.0030030 k( 331) = ( 0.2272727 0.2272206 0.7071880), wk = 0.0030030 k( 332) = ( 0.2386364 0.2385816 0.7071880), wk = 0.0030030 k( 333) = ( 0.2500000 0.2499426 0.7071880), wk = 0.0030030 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 2) = ( 0.0000000 0.0000000 0.0113636), wk = 0.0030030 k( 3) = ( 0.0000000 0.0000000 0.0227273), wk = 0.0030030 k( 4) = ( 0.0000000 0.0000000 0.0340909), wk = 0.0030030 k( 5) = ( 0.0000000 0.0000000 0.0454546), wk = 0.0030030 k( 6) = ( 0.0000000 0.0000000 0.0568182), wk = 0.0030030 k( 7) = ( 0.0000000 0.0000000 0.0681818), wk = 0.0030030 k( 8) = ( 0.0000000 0.0000000 0.0795454), wk = 0.0030030 k( 9) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0030030 k( 10) = ( 0.0000000 0.0000000 0.1022727), wk = 0.0030030 k( 11) = ( 0.0000000 0.0000000 0.1136364), wk = 0.0030030 k( 12) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0030030 k( 13) = ( 0.0000000 0.0000000 0.1363636), wk = 0.0030030 k( 14) = ( 0.0000000 0.0000000 0.1477273), wk = 0.0030030 k( 15) = ( 0.0000000 0.0000000 0.1590909), wk = 0.0030030 k( 16) = ( 0.0000000 0.0000000 0.1704545), wk = 0.0030030 k( 17) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0030030 k( 18) = ( 0.0000000 0.0000000 0.1931818), wk = 0.0030030 k( 19) = ( 0.0000000 0.0000000 0.2045454), wk = 0.0030030 k( 20) = ( 0.0000000 0.0000000 0.2159091), wk = 0.0030030 k( 21) = ( 0.0000000 0.0000000 0.2272727), wk = 0.0030030 k( 22) = ( 0.0000000 0.0000000 0.2386364), wk = 0.0030030 k( 23) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030030 k( 24) = ( 0.0000000 0.0000000 0.2613636), wk = 0.0030030 k( 25) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0030030 k( 26) = ( 0.0000000 0.0000000 0.2840909), wk = 0.0030030 k( 27) = ( 0.0000000 0.0000000 0.2954545), wk = 0.0030030 k( 28) = ( 0.0000000 0.0000000 0.3068182), wk = 0.0030030 k( 29) = ( 0.0000000 0.0000000 0.3181818), wk = 0.0030030 k( 30) = ( 0.0000000 0.0000000 0.3295454), wk = 0.0030030 k( 31) = ( 0.0000000 0.0000000 0.3409091), wk = 0.0030030 k( 32) = ( 0.0000000 0.0000000 0.3522727), wk = 0.0030030 k( 33) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0030030 k( 34) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0030030 k( 35) = ( 0.0000000 0.0000000 0.3863636), wk = 0.0030030 k( 36) = ( 0.0000000 0.0000000 0.3977273), wk = 0.0030030 k( 37) = ( 0.0000000 0.0000000 0.4090909), wk = 0.0030030 k( 38) = ( 0.0000000 0.0000000 0.4204545), wk = 0.0030030 k( 39) = ( 0.0000000 0.0000000 0.4318182), wk = 0.0030030 k( 40) = ( 0.0000000 0.0000000 0.4431818), wk = 0.0030030 k( 41) = ( 0.0000000 0.0000000 0.4545454), wk = 0.0030030 k( 42) = ( 0.0000000 0.0000000 0.4659091), wk = 0.0030030 k( 43) = ( 0.0000000 0.0000000 0.4772727), wk = 0.0030030 k( 44) = ( 0.0000000 0.0000000 0.4886364), wk = 0.0030030 k( 45) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030030 k( 46) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030030 k( 47) = ( -0.0113584 0.0113584 0.5000000), wk = 0.0030030 k( 48) = ( -0.0227168 0.0227168 0.5000000), wk = 0.0030030 k( 49) = ( -0.0340753 0.0340753 0.5000000), wk = 0.0030030 k( 50) = ( -0.0454337 0.0454337 0.5000000), wk = 0.0030030 k( 51) = ( -0.0567921 0.0567921 0.5000000), wk = 0.0030030 k( 52) = ( -0.0681505 0.0681505 0.5000000), wk = 0.0030030 k( 53) = ( -0.0795089 0.0795089 0.5000000), wk = 0.0030030 k( 54) = ( -0.0908673 0.0908673 0.5000000), wk = 0.0030030 k( 55) = ( -0.1022258 0.1022258 0.5000000), wk = 0.0030030 k( 56) = ( -0.1135842 0.1135842 0.5000000), wk = 0.0030030 k( 57) = ( -0.1249426 0.1249426 0.5000000), wk = 0.0030030 k( 58) = ( -0.1363010 0.1363010 0.5000000), wk = 0.0030030 k( 59) = ( -0.1476594 0.1476594 0.5000000), wk = 0.0030030 k( 60) = ( -0.1590179 0.1590179 0.5000000), wk = 0.0030030 k( 61) = ( -0.1703763 0.1703763 0.5000000), wk = 0.0030030 k( 62) = ( -0.1817347 0.1817347 0.5000000), wk = 0.0030030 k( 63) = ( -0.1930931 0.1930931 0.5000000), wk = 0.0030030 k( 64) = ( -0.2044516 0.2044515 0.5000000), wk = 0.0030030 k( 65) = ( -0.2158100 0.2158100 0.5000000), wk = 0.0030030 k( 66) = ( -0.2271684 0.2271684 0.5000000), wk = 0.0030030 k( 67) = ( -0.2385268 0.2385268 0.5000000), wk = 0.0030030 k( 68) = ( -0.2498852 0.2498852 0.5000000), wk = 0.0030030 k( 69) = ( -0.2498852 0.2498852 0.5000000), wk = 0.0030030 k( 70) = ( -0.2577013 0.2577013 0.4921839), wk = 0.0030030 k( 71) = ( -0.2655174 0.2655174 0.4843678), wk = 0.0030030 k( 72) = ( -0.2733335 0.2733335 0.4765517), wk = 0.0030030 k( 73) = ( -0.2811496 0.2811496 0.4687357), wk = 0.0030030 k( 74) = ( -0.2889657 0.2889657 0.4609196), wk = 0.0030030 k( 75) = ( -0.2967817 0.2967817 0.4531035), wk = 0.0030030 k( 76) = ( -0.3045978 0.3045978 0.4452874), wk = 0.0030030 k( 77) = ( -0.3124139 0.3124139 0.4374713), wk = 0.0030030 k( 78) = ( -0.3202300 0.3202300 0.4296552), wk = 0.0030030 k( 79) = ( -0.3280461 0.3280461 0.4218391), wk = 0.0030030 k( 80) = ( -0.3358622 0.3358622 0.4140230), wk = 0.0030030 k( 81) = ( -0.3436783 0.3436783 0.4062070), wk = 0.0030030 k( 82) = ( -0.3514944 0.3514943 0.3983909), wk = 0.0030030 k( 83) = ( -0.3593104 0.3593104 0.3905748), wk = 0.0030030 k( 84) = ( -0.3671265 0.3671265 0.3827587), wk = 0.0030030 k( 85) = ( -0.3749426 0.3749426 0.3749426), wk = 0.0030030 k( 86) = ( -0.3749426 0.3749426 0.3749426), wk = 0.0030030 k( 87) = ( -0.3669651 0.3669651 0.3669651), wk = 0.0030030 k( 88) = ( -0.3589876 0.3589876 0.3589876), wk = 0.0030030 k( 89) = ( -0.3510101 0.3510101 0.3510101), wk = 0.0030030 k( 90) = ( -0.3430326 0.3430326 0.3430326), wk = 0.0030030 k( 91) = ( -0.3350551 0.3350551 0.3350551), wk = 0.0030030 k( 92) = ( -0.3270776 0.3270776 0.3270776), wk = 0.0030030 k( 93) = ( -0.3191001 0.3191001 0.3191001), wk = 0.0030030 k( 94) = ( -0.3111226 0.3111226 0.3111226), wk = 0.0030030 k( 95) = ( -0.3031451 0.3031451 0.3031451), wk = 0.0030030 k( 96) = ( -0.2951676 0.2951676 0.2951676), wk = 0.0030030 k( 97) = ( -0.2871901 0.2871901 0.2871901), wk = 0.0030030 k( 98) = ( -0.2792126 0.2792126 0.2792126), wk = 0.0030030 k( 99) = ( -0.2712351 0.2712351 0.2712351), wk = 0.0030030 k( 100) = ( -0.2632576 0.2632576 0.2632576), wk = 0.0030030 k( 101) = ( -0.2552801 0.2552801 0.2552801), wk = 0.0030030 k( 102) = ( -0.2473026 0.2473026 0.2473026), wk = 0.0030030 k( 103) = ( -0.2393251 0.2393251 0.2393251), wk = 0.0030030 k( 104) = ( -0.2313476 0.2313476 0.2313476), wk = 0.0030030 k( 105) = ( -0.2233701 0.2233701 0.2233701), wk = 0.0030030 k( 106) = ( -0.2153926 0.2153926 0.2153926), wk = 0.0030030 k( 107) = ( -0.2074151 0.2074151 0.2074151), wk = 0.0030030 k( 108) = ( -0.1994376 0.1994376 0.1994376), wk = 0.0030030 k( 109) = ( -0.1914601 0.1914601 0.1914601), wk = 0.0030030 k( 110) = ( -0.1834825 0.1834825 0.1834825), wk = 0.0030030 k( 111) = ( -0.1755050 0.1755050 0.1755050), wk = 0.0030030 k( 112) = ( -0.1675275 0.1675275 0.1675275), wk = 0.0030030 k( 113) = ( -0.1595500 0.1595500 0.1595500), wk = 0.0030030 k( 114) = ( -0.1515726 0.1515726 0.1515725), wk = 0.0030030 k( 115) = ( -0.1435950 0.1435950 0.1435950), wk = 0.0030030 k( 116) = ( -0.1356175 0.1356175 0.1356175), wk = 0.0030030 k( 117) = ( -0.1276400 0.1276400 0.1276400), wk = 0.0030030 k( 118) = ( -0.1196625 0.1196625 0.1196625), wk = 0.0030030 k( 119) = ( -0.1116850 0.1116850 0.1116850), wk = 0.0030030 k( 120) = ( -0.1037075 0.1037075 0.1037075), wk = 0.0030030 k( 121) = ( -0.0957300 0.0957300 0.0957300), wk = 0.0030030 k( 122) = ( -0.0877525 0.0877525 0.0877525), wk = 0.0030030 k( 123) = ( -0.0797750 0.0797750 0.0797750), wk = 0.0030030 k( 124) = ( -0.0717975 0.0717975 0.0717975), wk = 0.0030030 k( 125) = ( -0.0638200 0.0638200 0.0638200), wk = 0.0030030 k( 126) = ( -0.0558425 0.0558425 0.0558425), wk = 0.0030030 k( 127) = ( -0.0478650 0.0478650 0.0478650), wk = 0.0030030 k( 128) = ( -0.0398875 0.0398875 0.0398875), wk = 0.0030030 k( 129) = ( -0.0319100 0.0319100 0.0319100), wk = 0.0030030 k( 130) = ( -0.0239325 0.0239325 0.0239325), wk = 0.0030030 k( 131) = ( -0.0159550 0.0159550 0.0159550), wk = 0.0030030 k( 132) = ( -0.0079775 0.0079775 0.0079775), wk = 0.0030030 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030030 k( 135) = ( 0.0113636 0.0113636 -0.0113636), wk = 0.0030030 k( 136) = ( 0.0227273 0.0227273 -0.0227273), wk = 0.0030030 k( 137) = ( 0.0340909 0.0340909 -0.0340909), wk = 0.0030030 k( 138) = ( 0.0454546 0.0454546 -0.0454546), wk = 0.0030030 k( 139) = ( 0.0568182 0.0568182 -0.0568182), wk = 0.0030030 k( 140) = ( 0.0681818 0.0681818 -0.0681818), wk = 0.0030030 k( 141) = ( 0.0795455 0.0795454 -0.0795455), wk = 0.0030030 k( 142) = ( 0.0909091 0.0909091 -0.0909091), wk = 0.0030030 k( 143) = ( 0.1022727 0.1022727 -0.1022727), wk = 0.0030030 k( 144) = ( 0.1136364 0.1136364 -0.1136364), wk = 0.0030030 k( 145) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0030030 k( 146) = ( 0.1363636 0.1363636 -0.1363636), wk = 0.0030030 k( 147) = ( 0.1477273 0.1477273 -0.1477273), wk = 0.0030030 k( 148) = ( 0.1590909 0.1590909 -0.1590909), wk = 0.0030030 k( 149) = ( 0.1704546 0.1704546 -0.1704546), wk = 0.0030030 k( 150) = ( 0.1818182 0.1818182 -0.1818182), wk = 0.0030030 k( 151) = ( 0.1931818 0.1931818 -0.1931818), wk = 0.0030030 k( 152) = ( 0.2045454 0.2045454 -0.2045454), wk = 0.0030030 k( 153) = ( 0.2159091 0.2159091 -0.2159091), wk = 0.0030030 k( 154) = ( 0.2272727 0.2272727 -0.2272727), wk = 0.0030030 k( 155) = ( 0.2386364 0.2386364 -0.2386364), wk = 0.0030030 k( 156) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0030030 k( 157) = ( 0.2613636 0.2613636 -0.2613636), wk = 0.0030030 k( 158) = ( 0.2727273 0.2727273 -0.2727273), wk = 0.0030030 k( 159) = ( 0.2840909 0.2840909 -0.2840909), wk = 0.0030030 k( 160) = ( 0.2954545 0.2954546 -0.2954545), wk = 0.0030030 k( 161) = ( 0.3068182 0.3068182 -0.3068182), wk = 0.0030030 k( 162) = ( 0.3181818 0.3181818 -0.3181818), wk = 0.0030030 k( 163) = ( 0.3295455 0.3295454 -0.3295455), wk = 0.0030030 k( 164) = ( 0.3409091 0.3409091 -0.3409091), wk = 0.0030030 k( 165) = ( 0.3522727 0.3522727 -0.3522727), wk = 0.0030030 k( 166) = ( 0.3636364 0.3636364 -0.3636364), wk = 0.0030030 k( 167) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0030030 k( 168) = ( 0.3863636 0.3863636 -0.3863636), wk = 0.0030030 k( 169) = ( 0.3977273 0.3977273 -0.3977273), wk = 0.0030030 k( 170) = ( 0.4090909 0.4090909 -0.4090909), wk = 0.0030030 k( 171) = ( 0.4204545 0.4204545 -0.4204545), wk = 0.0030030 k( 172) = ( 0.4318182 0.4318182 -0.4318182), wk = 0.0030030 k( 173) = ( 0.4431818 0.4431818 -0.4431818), wk = 0.0030030 k( 174) = ( 0.4545455 0.4545454 -0.4545454), wk = 0.0030030 k( 175) = ( 0.4659091 0.4659091 -0.4659091), wk = 0.0030030 k( 176) = ( 0.4772727 0.4772727 -0.4772727), wk = 0.0030030 k( 177) = ( 0.4886364 0.4886364 -0.4886364), wk = 0.0030030 k( 178) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030030 k( 179) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030030 k( 180) = ( 0.4921839 0.5078161 -0.4921839), wk = 0.0030030 k( 181) = ( 0.4843678 0.5156322 -0.4843678), wk = 0.0030030 k( 182) = ( 0.4765517 0.5234483 -0.4765517), wk = 0.0030030 k( 183) = ( 0.4687357 0.5312644 -0.4687357), wk = 0.0030030 k( 184) = ( 0.4609196 0.5390804 -0.4609196), wk = 0.0030030 k( 185) = ( 0.4531035 0.5468965 -0.4531035), wk = 0.0030030 k( 186) = ( 0.4452874 0.5547126 -0.4452874), wk = 0.0030030 k( 187) = ( 0.4374713 0.5625287 -0.4374713), wk = 0.0030030 k( 188) = ( 0.4296552 0.5703448 -0.4296552), wk = 0.0030030 k( 189) = ( 0.4218391 0.5781609 -0.4218391), wk = 0.0030030 k( 190) = ( 0.4140231 0.5859770 -0.4140231), wk = 0.0030030 k( 191) = ( 0.4062070 0.5937930 -0.4062070), wk = 0.0030030 k( 192) = ( 0.3983909 0.6016091 -0.3983909), wk = 0.0030030 k( 193) = ( 0.3905748 0.6094252 -0.3905748), wk = 0.0030030 k( 194) = ( 0.3827587 0.6172413 -0.3827587), wk = 0.0030030 k( 195) = ( 0.3749426 0.6250574 -0.3749426), wk = 0.0030030 k( 196) = ( 0.3749426 0.6250574 -0.3749426), wk = 0.0030030 k( 197) = ( 0.3610559 0.6204256 -0.3610559), wk = 0.0030030 k( 198) = ( 0.3471691 0.6157939 -0.3471691), wk = 0.0030030 k( 199) = ( 0.3332823 0.6111621 -0.3332823), wk = 0.0030030 k( 200) = ( 0.3193956 0.6065304 -0.3193956), wk = 0.0030030 k( 201) = ( 0.3055088 0.6018986 -0.3055088), wk = 0.0030030 k( 202) = ( 0.2916220 0.5972669 -0.2916220), wk = 0.0030030 k( 203) = ( 0.2777353 0.5926351 -0.2777353), wk = 0.0030030 k( 204) = ( 0.2638485 0.5880033 -0.2638485), wk = 0.0030030 k( 205) = ( 0.2499617 0.5833716 -0.2499617), wk = 0.0030030 k( 206) = ( 0.2360750 0.5787398 -0.2360750), wk = 0.0030030 k( 207) = ( 0.2221882 0.5741081 -0.2221882), wk = 0.0030030 k( 208) = ( 0.2083014 0.5694763 -0.2083014), wk = 0.0030030 k( 209) = ( 0.1944147 0.5648446 -0.1944147), wk = 0.0030030 k( 210) = ( 0.1805279 0.5602128 -0.1805279), wk = 0.0030030 k( 211) = ( 0.1666412 0.5555811 -0.1666412), wk = 0.0030030 k( 212) = ( 0.1527544 0.5509493 -0.1527544), wk = 0.0030030 k( 213) = ( 0.1388676 0.5463176 -0.1388676), wk = 0.0030030 k( 214) = ( 0.1249809 0.5416858 -0.1249809), wk = 0.0030030 k( 215) = ( 0.1110941 0.5370540 -0.1110941), wk = 0.0030030 k( 216) = ( 0.0972073 0.5324223 -0.0972073), wk = 0.0030030 k( 217) = ( 0.0833206 0.5277905 -0.0833206), wk = 0.0030030 k( 218) = ( 0.0694338 0.5231588 -0.0694338), wk = 0.0030030 k( 219) = ( 0.0555471 0.5185270 -0.0555471), wk = 0.0030030 k( 220) = ( 0.0416603 0.5138953 -0.0416603), wk = 0.0030030 k( 221) = ( 0.0277735 0.5092635 -0.0277735), wk = 0.0030030 k( 222) = ( 0.0138868 0.5046318 -0.0138868), wk = 0.0030030 k( 223) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030030 k( 224) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030030 k( 225) = ( 0.0080645 0.4919355 0.0080645), wk = 0.0030030 k( 226) = ( 0.0161290 0.4838710 0.0161290), wk = 0.0030030 k( 227) = ( 0.0241936 0.4758064 0.0241936), wk = 0.0030030 k( 228) = ( 0.0322581 0.4677419 0.0322581), wk = 0.0030030 k( 229) = ( 0.0403226 0.4596774 0.0403226), wk = 0.0030030 k( 230) = ( 0.0483871 0.4516129 0.0483871), wk = 0.0030030 k( 231) = ( 0.0564516 0.4435484 0.0564516), wk = 0.0030030 k( 232) = ( 0.0645161 0.4354839 0.0645161), wk = 0.0030030 k( 233) = ( 0.0725806 0.4274193 0.0725806), wk = 0.0030030 k( 234) = ( 0.0806452 0.4193548 0.0806452), wk = 0.0030030 k( 235) = ( 0.0887097 0.4112903 0.0887097), wk = 0.0030030 k( 236) = ( 0.0967742 0.4032258 0.0967742), wk = 0.0030030 k( 237) = ( 0.1048387 0.3951613 0.1048387), wk = 0.0030030 k( 238) = ( 0.1129032 0.3870968 0.1129032), wk = 0.0030030 k( 239) = ( 0.1209677 0.3790323 0.1209677), wk = 0.0030030 k( 240) = ( 0.1290323 0.3709677 0.1290323), wk = 0.0030030 k( 241) = ( 0.1370968 0.3629032 0.1370968), wk = 0.0030030 k( 242) = ( 0.1451613 0.3548387 0.1451613), wk = 0.0030030 k( 243) = ( 0.1532258 0.3467742 0.1532258), wk = 0.0030030 k( 244) = ( 0.1612903 0.3387097 0.1612903), wk = 0.0030030 k( 245) = ( 0.1693548 0.3306452 0.1693548), wk = 0.0030030 k( 246) = ( 0.1774194 0.3225807 0.1774193), wk = 0.0030030 k( 247) = ( 0.1854839 0.3145161 0.1854839), wk = 0.0030030 k( 248) = ( 0.1935484 0.3064516 0.1935484), wk = 0.0030030 k( 249) = ( 0.2016129 0.2983871 0.2016129), wk = 0.0030030 k( 250) = ( 0.2096774 0.2903226 0.2096774), wk = 0.0030030 k( 251) = ( 0.2177419 0.2822581 0.2177419), wk = 0.0030030 k( 252) = ( 0.2258064 0.2741936 0.2258064), wk = 0.0030030 k( 253) = ( 0.2338710 0.2661290 0.2338710), wk = 0.0030030 k( 254) = ( 0.2419355 0.2580645 0.2419355), wk = 0.0030030 k( 255) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030030 k( 256) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030030 k( 257) = ( 0.2580645 0.2580645 0.2338747), wk = 0.0030030 k( 258) = ( 0.2661290 0.2661290 0.2177493), wk = 0.0030030 k( 259) = ( 0.2741936 0.2741936 0.2016240), wk = 0.0030030 k( 260) = ( 0.2822581 0.2822581 0.1854987), wk = 0.0030030 k( 261) = ( 0.2903226 0.2903226 0.1693733), wk = 0.0030030 k( 262) = ( 0.2983871 0.2983871 0.1532480), wk = 0.0030030 k( 263) = ( 0.3064516 0.3064516 0.1371227), wk = 0.0030030 k( 264) = ( 0.3145161 0.3145161 0.1209974), wk = 0.0030030 k( 265) = ( 0.3225807 0.3225807 0.1048720), wk = 0.0030030 k( 266) = ( 0.3306452 0.3306452 0.0887467), wk = 0.0030030 k( 267) = ( 0.3387097 0.3387097 0.0726214), wk = 0.0030030 k( 268) = ( 0.3467742 0.3467742 0.0564960), wk = 0.0030030 k( 269) = ( 0.3548387 0.3548387 0.0403707), wk = 0.0030030 k( 270) = ( 0.3629032 0.3629032 0.0242454), wk = 0.0030030 k( 271) = ( 0.3709677 0.3709677 0.0081201), wk = 0.0030030 k( 272) = ( 0.3790323 0.3790323 -0.0080053), wk = 0.0030030 k( 273) = ( 0.3870968 0.3870968 -0.0241306), wk = 0.0030030 k( 274) = ( 0.3951613 0.3951613 -0.0402559), wk = 0.0030030 k( 275) = ( 0.4032258 0.4032258 -0.0563813), wk = 0.0030030 k( 276) = ( 0.4112903 0.4112903 -0.0725066), wk = 0.0030030 k( 277) = ( 0.4193548 0.4193548 -0.0886319), wk = 0.0030030 k( 278) = ( 0.4274193 0.4274193 -0.1047573), wk = 0.0030030 k( 279) = ( 0.4354839 0.4354839 -0.1208826), wk = 0.0030030 k( 280) = ( 0.4435484 0.4435484 -0.1370079), wk = 0.0030030 k( 281) = ( 0.4516129 0.4516129 -0.1531332), wk = 0.0030030 k( 282) = ( 0.4596774 0.4596774 -0.1692586), wk = 0.0030030 k( 283) = ( 0.4677419 0.4677419 -0.1853839), wk = 0.0030030 k( 284) = ( 0.4758064 0.4758064 -0.2015092), wk = 0.0030030 k( 285) = ( 0.4838710 0.4838710 -0.2176346), wk = 0.0030030 k( 286) = ( 0.4919355 0.4919355 -0.2337599), wk = 0.0030030 k( 287) = ( 0.5000000 0.5000000 -0.2498852), wk = 0.0030030 k( 288) = ( 0.5000000 0.5000000 -0.2498852), wk = 0.0030030 k( 289) = ( 0.5000000 0.5000000 -0.2612541), wk = 0.0030030 k( 290) = ( 0.5000000 0.5000000 -0.2726229), wk = 0.0030030 k( 291) = ( 0.5000000 0.5000000 -0.2839918), wk = 0.0030030 k( 292) = ( 0.5000000 0.5000000 -0.2953606), wk = 0.0030030 k( 293) = ( 0.5000000 0.5000000 -0.3067295), wk = 0.0030030 k( 294) = ( 0.5000000 0.5000000 -0.3180983), wk = 0.0030030 k( 295) = ( 0.5000000 0.5000000 -0.3294672), wk = 0.0030030 k( 296) = ( 0.5000000 0.5000000 -0.3408361), wk = 0.0030030 k( 297) = ( 0.5000000 0.5000000 -0.3522049), wk = 0.0030030 k( 298) = ( 0.5000000 0.5000000 -0.3635738), wk = 0.0030030 k( 299) = ( 0.5000000 0.5000000 -0.3749426), wk = 0.0030030 k( 300) = ( 0.5000000 0.5000000 -0.3863115), wk = 0.0030030 k( 301) = ( 0.5000000 0.5000000 -0.3976803), wk = 0.0030030 k( 302) = ( 0.5000000 0.5000000 -0.4090492), wk = 0.0030030 k( 303) = ( 0.5000000 0.5000000 -0.4204180), wk = 0.0030030 k( 304) = ( 0.5000000 0.5000000 -0.4317869), wk = 0.0030030 k( 305) = ( 0.5000000 0.5000000 -0.4431557), wk = 0.0030030 k( 306) = ( 0.5000000 0.5000000 -0.4545246), wk = 0.0030030 k( 307) = ( 0.5000000 0.5000000 -0.4658934), wk = 0.0030030 k( 308) = ( 0.5000000 0.5000000 -0.4772623), wk = 0.0030030 k( 309) = ( 0.5000000 0.5000000 -0.4886312), wk = 0.0030030 k( 310) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030030 k( 311) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030030 k( 312) = ( 0.0113636 0.0113636 0.4886364), wk = 0.0030030 k( 313) = ( 0.0227273 0.0227273 0.4772727), wk = 0.0030030 k( 314) = ( 0.0340909 0.0340909 0.4659091), wk = 0.0030030 k( 315) = ( 0.0454546 0.0454546 0.4545454), wk = 0.0030030 k( 316) = ( 0.0568182 0.0568182 0.4431818), wk = 0.0030030 k( 317) = ( 0.0681818 0.0681818 0.4318182), wk = 0.0030030 k( 318) = ( 0.0795455 0.0795454 0.4204545), wk = 0.0030030 k( 319) = ( 0.0909091 0.0909091 0.4090909), wk = 0.0030030 k( 320) = ( 0.1022727 0.1022727 0.3977273), wk = 0.0030030 k( 321) = ( 0.1136364 0.1136364 0.3863636), wk = 0.0030030 k( 322) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0030030 k( 323) = ( 0.1363636 0.1363636 0.3636364), wk = 0.0030030 k( 324) = ( 0.1477273 0.1477273 0.3522727), wk = 0.0030030 k( 325) = ( 0.1590909 0.1590909 0.3409091), wk = 0.0030030 k( 326) = ( 0.1704546 0.1704546 0.3295454), wk = 0.0030030 k( 327) = ( 0.1818182 0.1818182 0.3181818), wk = 0.0030030 k( 328) = ( 0.1931818 0.1931818 0.3068182), wk = 0.0030030 k( 329) = ( 0.2045454 0.2045454 0.2954545), wk = 0.0030030 k( 330) = ( 0.2159091 0.2159091 0.2840909), wk = 0.0030030 k( 331) = ( 0.2272727 0.2272727 0.2727273), wk = 0.0030030 k( 332) = ( 0.2386364 0.2386364 0.2613636), wk = 0.0030030 k( 333) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030030 Dense grid: 62079 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 27317 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 148, 40) NL pseudopotentials 0.14 Mb ( 74, 124) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1292) G-vector shells 0.00 Mb ( 613) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.36 Mb ( 148, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.15 Mb ( 124, 2, 40) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./AlPO4.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.2 secs Computing kpt #: 2 total cpu time spent up to now is 42.2 secs Computing kpt #: 3 total cpu time spent up to now is 43.1 secs Computing kpt #: 4 total cpu time spent up to now is 43.9 secs Computing kpt #: 5 total cpu time spent up to now is 44.8 secs Computing kpt #: 6 total cpu time spent up to now is 45.6 secs Computing kpt #: 7 total cpu time spent up to now is 46.4 secs Computing kpt #: 8 total cpu time spent up to now is 47.3 secs Computing kpt #: 9 total cpu time spent up to now is 48.1 secs Computing kpt #: 10 total cpu time spent up to now is 49.0 secs Computing kpt #: 11 total cpu time spent up to now is 49.8 secs Computing kpt #: 12 total cpu time spent up to now is 50.7 secs Computing kpt #: 13 total cpu time spent up to now is 51.5 secs Computing kpt #: 14 total cpu time spent up to now is 52.3 secs Computing kpt #: 15 total cpu time spent up to now is 53.2 secs Computing kpt #: 16 total cpu time spent up to now is 54.0 secs Computing kpt #: 17 total cpu time spent up to now is 55.3 secs Computing kpt #: 18 total cpu time spent up to now is 56.2 secs Computing kpt #: 19 total cpu time spent up to now is 57.1 secs Computing kpt #: 20 total cpu time spent up to now is 58.1 secs Computing kpt #: 21 total cpu time spent up to now is 59.0 secs Computing kpt #: 22 total cpu time spent up to now is 59.8 secs Computing kpt #: 23 total cpu time spent up to now is 60.7 secs Computing kpt #: 24 total cpu time spent up to now is 61.7 secs Computing kpt #: 25 total cpu time spent up to now is 62.6 secs Computing kpt #: 26 total cpu time spent up to now is 63.4 secs Computing kpt #: 27 total cpu time spent up to now is 64.2 secs Computing kpt #: 28 total cpu time spent up to now is 65.1 secs Computing kpt #: 29 total cpu time spent up to now is 65.9 secs Computing kpt #: 30 total cpu time spent up to now is 66.8 secs Computing kpt #: 31 total cpu time spent up to now is 67.6 secs Computing kpt #: 32 total cpu time spent up to now is 68.5 secs Computing kpt #: 33 total cpu time spent up to now is 69.6 secs Computing kpt #: 34 total cpu time spent up to now is 70.5 secs Computing kpt #: 35 total cpu time spent up to now is 71.4 secs Computing kpt #: 36 total cpu time spent up to now is 72.2 secs Computing kpt #: 37 total cpu time spent up to now is 73.2 secs Computing kpt #: 38 total cpu time spent up to now is 74.1 secs Computing kpt #: 39 total cpu time spent up to now is 75.4 secs Computing kpt #: 40 total cpu time spent up to now is 76.5 secs Computing kpt #: 41 total cpu time spent up to now is 77.6 secs Computing kpt #: 42 total cpu time spent up to now is 78.7 secs Computing kpt #: 43 total cpu time spent up to now is 80.0 secs Computing kpt #: 44 total cpu time spent up to now is 81.8 secs Computing kpt #: 45 total cpu time spent up to now is 83.5 secs Computing kpt #: 46 total cpu time spent up to now is 84.5 secs Computing kpt #: 47 total cpu time spent up to now is 85.4 secs Computing kpt #: 48 total cpu time spent up to now is 86.4 secs Computing kpt #: 49 total cpu time spent up to now is 88.0 secs Computing kpt #: 50 total cpu time spent up to now is 88.9 secs Computing kpt #: 51 total cpu time spent up to now is 89.8 secs Computing kpt #: 52 total cpu time spent up to now is 90.6 secs Computing kpt #: 53 total cpu time spent up to now is 91.5 secs Computing kpt #: 54 total cpu time spent up to now is 92.4 secs Computing kpt #: 55 total cpu time spent up to now is 93.2 secs Computing kpt #: 56 total cpu time spent up to now is 94.1 secs Computing kpt #: 57 total cpu time spent up to now is 95.0 secs Computing kpt #: 58 total cpu time spent up to now is 96.0 secs Computing kpt #: 59 total cpu time spent up to now is 96.8 secs Computing kpt #: 60 total cpu time spent up to now is 97.7 secs Computing kpt #: 61 total cpu time spent up to now is 98.6 secs Computing kpt #: 62 total cpu time spent up to now is 99.4 secs Computing kpt #: 63 total cpu time spent up to now is 100.3 secs Computing kpt #: 64 total cpu time spent up to now is 101.2 secs Computing kpt #: 65 total cpu time spent up to now is 102.1 secs Computing kpt #: 66 total cpu time spent up to now is 103.0 secs Computing kpt #: 67 total cpu time spent up to now is 103.8 secs Computing kpt #: 68 total cpu time spent up to now is 104.7 secs Computing kpt #: 69 total cpu time spent up to now is 105.6 secs Computing kpt #: 70 total cpu time spent up to now is 106.5 secs Computing kpt #: 71 total cpu time spent up to now is 107.4 secs Computing kpt #: 72 total cpu time spent up to now is 108.2 secs Computing kpt #: 73 total cpu time spent up to now is 109.1 secs Computing kpt #: 74 total cpu time spent up to now is 109.9 secs Computing kpt #: 75 total cpu time spent up to now is 110.8 secs Computing kpt #: 76 total cpu time spent up to now is 111.9 secs Computing kpt #: 77 total cpu time spent up to now is 112.7 secs Computing kpt #: 78 total cpu time spent up to now is 113.8 secs Computing kpt #: 79 total cpu time spent up to now is 114.6 secs Computing kpt #: 80 total cpu time spent up to now is 115.5 secs Computing kpt #: 81 total cpu time spent up to now is 116.3 secs Computing kpt #: 82 total cpu time spent up to now is 117.4 secs Computing kpt #: 83 total cpu time spent up to now is 118.6 secs Computing kpt #: 84 total cpu time spent up to now is 119.5 secs Computing kpt #: 85 total cpu time spent up to now is 120.7 secs Computing kpt #: 86 total cpu time spent up to now is 121.8 secs Computing kpt #: 87 total cpu time spent up to now is 122.7 secs Computing kpt #: 88 total cpu time spent up to now is 123.7 secs Computing kpt #: 89 total cpu time spent up to now is 124.8 secs Computing kpt #: 90 total cpu time spent up to now is 125.9 secs Computing kpt #: 91 total cpu time spent up to now is 126.7 secs Computing kpt #: 92 total cpu time spent up to now is 127.6 secs Computing kpt #: 93 total cpu time spent up to now is 128.4 secs Computing kpt #: 94 total cpu time spent up to now is 129.6 secs Computing kpt #: 95 total cpu time spent up to now is 130.8 secs Computing kpt #: 96 total cpu time spent up to now is 131.7 secs Computing kpt #: 97 total cpu time spent up to now is 132.5 secs Computing kpt #: 98 total cpu time spent up to now is 133.3 secs Computing kpt #: 99 total cpu time spent up to now is 134.2 secs Computing kpt #: 100 total cpu time spent up to now is 135.3 secs Computing kpt #: 101 total cpu time spent up to now is 136.3 secs Computing kpt #: 102 total cpu time spent up to now is 137.2 secs Computing kpt #: 103 total cpu time spent up to now is 138.2 secs Computing kpt #: 104 total cpu time spent up to now is 139.0 secs Computing kpt #: 105 total cpu time spent up to now is 140.2 secs Computing kpt #: 106 total cpu time spent up to now is 141.1 secs Computing kpt #: 107 total cpu time spent up to now is 142.2 secs Computing kpt #: 108 total cpu time spent up to now is 143.0 secs Computing kpt #: 109 total cpu time spent up to now is 143.9 secs Computing kpt #: 110 total cpu time spent up to now is 145.0 secs Computing kpt #: 111 total cpu time spent up to now is 145.9 secs Computing kpt #: 112 total cpu time spent up to now is 146.7 secs Computing kpt #: 113 total cpu time spent up to now is 147.6 secs Computing kpt #: 114 total cpu time spent up to now is 148.5 secs Computing kpt #: 115 total cpu time spent up to now is 149.4 secs Computing kpt #: 116 total cpu time spent up to now is 150.4 secs Computing kpt #: 117 total cpu time spent up to now is 151.3 secs Computing kpt #: 118 total cpu time spent up to now is 152.1 secs Computing kpt #: 119 total cpu time spent up to now is 153.0 secs Computing kpt #: 120 total cpu time spent up to now is 153.9 secs Computing kpt #: 121 total cpu time spent up to now is 154.8 secs Computing kpt #: 122 total cpu time spent up to now is 155.7 secs Computing kpt #: 123 total cpu time spent up to now is 156.5 secs Computing kpt #: 124 total cpu time spent up to now is 157.5 secs Computing kpt #: 125 total cpu time spent up to now is 158.3 secs Computing kpt #: 126 total cpu time spent up to now is 159.2 secs Computing kpt #: 127 total cpu time spent up to now is 160.1 secs Computing kpt #: 128 total cpu time spent up to now is 161.1 secs Computing kpt #: 129 total cpu time spent up to now is 161.9 secs Computing kpt #: 130 total cpu time spent up to now is 162.8 secs Computing kpt #: 131 total cpu time spent up to now is 163.6 secs Computing kpt #: 132 total cpu time spent up to now is 164.7 secs Computing kpt #: 133 total cpu time spent up to now is 165.9 secs Computing kpt #: 134 total cpu time spent up to now is 166.7 secs Computing kpt #: 135 total cpu time spent up to now is 167.6 secs Computing kpt #: 136 total cpu time spent up to now is 168.4 secs Computing kpt #: 137 total cpu time spent up to now is 169.3 secs Computing kpt #: 138 total cpu time spent up to now is 170.2 secs Computing kpt #: 139 total cpu time spent up to now is 171.7 secs Computing kpt #: 140 total cpu time spent up to now is 172.6 secs Computing kpt #: 141 total cpu time spent up to now is 173.5 secs Computing kpt #: 142 total cpu time spent up to now is 174.3 secs Computing kpt #: 143 total cpu time spent up to now is 175.2 secs Computing kpt #: 144 total cpu time spent up to now is 176.0 secs Computing kpt #: 145 total cpu time spent up to now is 177.0 secs Computing kpt #: 146 total cpu time spent up to now is 178.1 secs Computing kpt #: 147 total cpu time spent up to now is 179.0 secs Computing kpt #: 148 total cpu time spent up to now is 179.9 secs Computing kpt #: 149 total cpu time spent up to now is 180.8 secs Computing kpt #: 150 total cpu time spent up to now is 181.7 secs Computing kpt #: 151 total cpu time spent up to now is 182.6 secs Computing kpt #: 152 total cpu time spent up to now is 183.5 secs Computing kpt #: 153 total cpu time spent up to now is 184.4 secs Computing kpt #: 154 total cpu time spent up to now is 185.3 secs Computing kpt #: 155 total cpu time spent up to now is 186.2 secs Computing kpt #: 156 total cpu time spent up to now is 187.2 secs Computing kpt #: 157 total cpu time spent up to now is 188.1 secs Computing kpt #: 158 total cpu time spent up to now is 189.0 secs Computing kpt #: 159 total cpu time spent up to now is 189.8 secs Computing kpt #: 160 total cpu time spent up to now is 190.7 secs Computing kpt #: 161 total cpu time spent up to now is 191.5 secs Computing kpt #: 162 total cpu time spent up to now is 193.0 secs Computing kpt #: 163 total cpu time spent up to now is 194.0 secs Computing kpt #: 164 total cpu time spent up to now is 195.2 secs Computing kpt #: 165 total cpu time spent up to now is 196.1 secs Computing kpt #: 166 total cpu time spent up to now is 197.1 secs Computing kpt #: 167 total cpu time spent up to now is 198.0 secs Computing kpt #: 168 total cpu time spent up to now is 199.0 secs Computing kpt #: 169 total cpu time spent up to now is 199.8 secs Computing kpt #: 170 total cpu time spent up to now is 200.9 secs Computing kpt #: 171 total cpu time spent up to now is 201.7 secs Computing kpt #: 172 total cpu time spent up to now is 202.6 secs Computing kpt #: 173 total cpu time spent up to now is 203.5 secs Computing kpt #: 174 total cpu time spent up to now is 204.3 secs Computing kpt #: 175 total cpu time spent up to now is 205.3 secs Computing kpt #: 176 total cpu time spent up to now is 206.1 secs Computing kpt #: 177 total cpu time spent up to now is 207.0 secs Computing kpt #: 178 total cpu time spent up to now is 208.0 secs Computing kpt #: 179 total cpu time spent up to now is 209.1 secs Computing kpt #: 180 total cpu time spent up to now is 210.0 secs Computing kpt #: 181 total cpu time spent up to now is 210.8 secs Computing kpt #: 182 total cpu time spent up to now is 211.6 secs Computing kpt #: 183 total cpu time spent up to now is 212.5 secs Computing kpt #: 184 total cpu time spent up to now is 213.3 secs Computing kpt #: 185 total cpu time spent up to now is 214.4 secs Computing kpt #: 186 total cpu time spent up to now is 215.2 secs Computing kpt #: 187 total cpu time spent up to now is 216.1 secs Computing kpt #: 188 total cpu time spent up to now is 216.9 secs Computing kpt #: 189 total cpu time spent up to now is 217.7 secs Computing kpt #: 190 total cpu time spent up to now is 218.6 secs Computing kpt #: 191 total cpu time spent up to now is 219.5 secs Computing kpt #: 192 total cpu time spent up to now is 220.4 secs Computing kpt #: 193 total cpu time spent up to now is 221.4 secs Computing kpt #: 194 total cpu time spent up to now is 222.2 secs Computing kpt #: 195 total cpu time spent up to now is 223.0 secs Computing kpt #: 196 total cpu time spent up to now is 223.9 secs Computing kpt #: 197 total cpu time spent up to now is 224.8 secs Computing kpt #: 198 total cpu time spent up to now is 225.6 secs Computing kpt #: 199 total cpu time spent up to now is 227.0 secs Computing kpt #: 200 total cpu time spent up to now is 228.1 secs Computing kpt #: 201 total cpu time spent up to now is 229.4 secs Computing kpt #: 202 total cpu time spent up to now is 230.4 secs Computing kpt #: 203 total cpu time spent up to now is 231.5 secs Computing kpt #: 204 total cpu time spent up to now is 232.4 secs Computing kpt #: 205 total cpu time spent up to now is 233.3 secs Computing kpt #: 206 total cpu time spent up to now is 234.1 secs Computing kpt #: 207 total cpu time spent up to now is 235.0 secs Computing kpt #: 208 total cpu time spent up to now is 236.0 secs Computing kpt #: 209 total cpu time spent up to now is 236.9 secs Computing kpt #: 210 total cpu time spent up to now is 237.9 secs Computing kpt #: 211 total cpu time spent up to now is 238.9 secs Computing kpt #: 212 total cpu time spent up to now is 239.7 secs Computing kpt #: 213 total cpu time spent up to now is 240.6 secs Computing kpt #: 214 total cpu time spent up to now is 241.4 secs Computing kpt #: 215 total cpu time spent up to now is 242.2 secs Computing kpt #: 216 total cpu time spent up to now is 243.5 secs Computing kpt #: 217 total cpu time spent up to now is 244.4 secs Computing kpt #: 218 total cpu time spent up to now is 245.3 secs Computing kpt #: 219 total cpu time spent up to now is 246.4 secs Computing kpt #: 220 total cpu time spent up to now is 247.2 secs Computing kpt #: 221 total cpu time spent up to now is 248.1 secs Computing kpt #: 222 total cpu time spent up to now is 249.1 secs Computing kpt #: 223 total cpu time spent up to now is 250.0 secs Computing kpt #: 224 total cpu time spent up to now is 250.8 secs Computing kpt #: 225 total cpu time spent up to now is 251.7 secs Computing kpt #: 226 total cpu time spent up to now is 252.5 secs Computing kpt #: 227 total cpu time spent up to now is 253.3 secs Computing kpt #: 228 total cpu time spent up to now is 254.4 secs Computing kpt #: 229 total cpu time spent up to now is 255.6 secs Computing kpt #: 230 total cpu time spent up to now is 256.7 secs Computing kpt #: 231 total cpu time spent up to now is 257.9 secs Computing kpt #: 232 total cpu time spent up to now is 259.3 secs Computing kpt #: 233 total cpu time spent up to now is 260.3 secs Computing kpt #: 234 total cpu time spent up to now is 261.2 secs Computing kpt #: 235 total cpu time spent up to now is 262.1 secs Computing kpt #: 236 total cpu time spent up to now is 262.9 secs Computing kpt #: 237 total cpu time spent up to now is 263.8 secs Computing kpt #: 238 total cpu time spent up to now is 264.7 secs Computing kpt #: 239 total cpu time spent up to now is 265.6 secs Computing kpt #: 240 total cpu time spent up to now is 266.4 secs Computing kpt #: 241 total cpu time spent up to now is 267.2 secs Computing kpt #: 242 total cpu time spent up to now is 268.1 secs Computing kpt #: 243 total cpu time spent up to now is 269.1 secs Computing kpt #: 244 total cpu time spent up to now is 269.9 secs Computing kpt #: 245 total cpu time spent up to now is 270.9 secs Computing kpt #: 246 total cpu time spent up to now is 271.8 secs Computing kpt #: 247 total cpu time spent up to now is 272.7 secs Computing kpt #: 248 total cpu time spent up to now is 273.6 secs Computing kpt #: 249 total cpu time spent up to now is 274.5 secs Computing kpt #: 250 total cpu time spent up to now is 275.4 secs Computing kpt #: 251 total cpu time spent up to now is 276.2 secs Computing kpt #: 252 total cpu time spent up to now is 277.1 secs Computing kpt #: 253 total cpu time spent up to now is 277.9 secs Computing kpt #: 254 total cpu time spent up to now is 278.8 secs Computing kpt #: 255 total cpu time spent up to now is 279.8 secs Computing kpt #: 256 total cpu time spent up to now is 280.8 secs Computing kpt #: 257 total cpu time spent up to now is 282.0 secs Computing kpt #: 258 total cpu time spent up to now is 282.8 secs Computing kpt #: 259 total cpu time spent up to now is 283.8 secs Computing kpt #: 260 total cpu time spent up to now is 284.7 secs Computing kpt #: 261 total cpu time spent up to now is 285.8 secs Computing kpt #: 262 total cpu time spent up to now is 286.8 secs Computing kpt #: 263 total cpu time spent up to now is 287.7 secs Computing kpt #: 264 total cpu time spent up to now is 288.6 secs Computing kpt #: 265 total cpu time spent up to now is 289.4 secs Computing kpt #: 266 total cpu time spent up to now is 291.2 secs Computing kpt #: 267 total cpu time spent up to now is 292.3 secs Computing kpt #: 268 total cpu time spent up to now is 293.1 secs Computing kpt #: 269 total cpu time spent up to now is 293.9 secs Computing kpt #: 270 total cpu time spent up to now is 294.8 secs Computing kpt #: 271 total cpu time spent up to now is 295.6 secs Computing kpt #: 272 total cpu time spent up to now is 296.9 secs Computing kpt #: 273 total cpu time spent up to now is 297.8 secs Computing kpt #: 274 total cpu time spent up to now is 298.7 secs Computing kpt #: 275 total cpu time spent up to now is 299.7 secs Computing kpt #: 276 total cpu time spent up to now is 300.5 secs Computing kpt #: 277 total cpu time spent up to now is 301.9 secs Computing kpt #: 278 total cpu time spent up to now is 302.7 secs Computing kpt #: 279 total cpu time spent up to now is 303.6 secs Computing kpt #: 280 total cpu time spent up to now is 304.5 secs Computing kpt #: 281 total cpu time spent up to now is 306.1 secs Computing kpt #: 282 total cpu time spent up to now is 307.5 secs Computing kpt #: 283 total cpu time spent up to now is 308.9 secs Computing kpt #: 284 total cpu time spent up to now is 310.3 secs Computing kpt #: 285 total cpu time spent up to now is 311.8 secs Computing kpt #: 286 total cpu time spent up to now is 313.2 secs Computing kpt #: 287 total cpu time spent up to now is 314.5 secs Computing kpt #: 288 total cpu time spent up to now is 315.6 secs Computing kpt #: 289 total cpu time spent up to now is 316.9 secs Computing kpt #: 290 total cpu time spent up to now is 318.4 secs Computing kpt #: 291 total cpu time spent up to now is 319.2 secs Computing kpt #: 292 total cpu time spent up to now is 320.0 secs Computing kpt #: 293 total cpu time spent up to now is 320.9 secs Computing kpt #: 294 total cpu time spent up to now is 321.8 secs Computing kpt #: 295 total cpu time spent up to now is 322.8 secs Computing kpt #: 296 total cpu time spent up to now is 323.9 secs Computing kpt #: 297 total cpu time spent up to now is 324.7 secs Computing kpt #: 298 total cpu time spent up to now is 325.6 secs Computing kpt #: 299 total cpu time spent up to now is 326.4 secs Computing kpt #: 300 total cpu time spent up to now is 327.2 secs Computing kpt #: 301 total cpu time spent up to now is 328.2 secs Computing kpt #: 302 total cpu time spent up to now is 329.2 secs Computing kpt #: 303 total cpu time spent up to now is 330.1 secs Computing kpt #: 304 total cpu time spent up to now is 330.9 secs Computing kpt #: 305 total cpu time spent up to now is 331.7 secs Computing kpt #: 306 total cpu time spent up to now is 333.2 secs Computing kpt #: 307 total cpu time spent up to now is 334.2 secs Computing kpt #: 308 total cpu time spent up to now is 335.0 secs Computing kpt #: 309 total cpu time spent up to now is 335.9 secs Computing kpt #: 310 total cpu time spent up to now is 336.7 secs Computing kpt #: 311 total cpu time spent up to now is 337.6 secs Computing kpt #: 312 total cpu time spent up to now is 338.5 secs Computing kpt #: 313 total cpu time spent up to now is 339.4 secs Computing kpt #: 314 total cpu time spent up to now is 340.3 secs Computing kpt #: 315 total cpu time spent up to now is 341.3 secs Computing kpt #: 316 total cpu time spent up to now is 342.2 secs Computing kpt #: 317 total cpu time spent up to now is 343.0 secs Computing kpt #: 318 total cpu time spent up to now is 343.9 secs Computing kpt #: 319 total cpu time spent up to now is 345.1 secs Computing kpt #: 320 total cpu time spent up to now is 346.0 secs Computing kpt #: 321 total cpu time spent up to now is 347.0 secs Computing kpt #: 322 total cpu time spent up to now is 347.9 secs Computing kpt #: 323 total cpu time spent up to now is 348.8 secs Computing kpt #: 324 total cpu time spent up to now is 349.7 secs Computing kpt #: 325 total cpu time spent up to now is 350.5 secs Computing kpt #: 326 total cpu time spent up to now is 351.4 secs Computing kpt #: 327 total cpu time spent up to now is 352.2 secs Computing kpt #: 328 total cpu time spent up to now is 353.1 secs Computing kpt #: 329 total cpu time spent up to now is 354.1 secs Computing kpt #: 330 total cpu time spent up to now is 355.6 secs Computing kpt #: 331 total cpu time spent up to now is 356.8 secs Computing kpt #: 332 total cpu time spent up to now is 357.8 secs Computing kpt #: 333 total cpu time spent up to now is 358.9 secs ethr = 3.13E-11, avg # of iterations = 15.0 total cpu time spent up to now is 359.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3479 PWs) bands (ev): -16.6088 -16.6088 -15.0201 -15.0201 -14.2960 -14.2960 -14.2950 -14.2950 -7.1501 -7.1501 -3.7604 -3.7604 -2.1752 -2.1752 -2.1709 -2.1709 -1.0593 -1.0593 -0.8101 -0.8101 -0.6885 -0.6885 0.3782 0.3782 0.6875 0.6875 0.6989 0.6989 1.7652 1.7652 2.0746 2.0746 2.0811 2.0811 2.2976 2.2976 3.6355 3.6355 3.6764 3.6764 k = 0.0000 0.0000 0.0161 ( 3479 PWs) bands (ev): -16.6082 -16.6082 -15.0212 -15.0212 -14.2964 -14.2964 -14.2941 -14.2941 -7.1506 -7.1506 -3.7598 -3.7596 -2.1744 -2.1743 -2.1700 -2.1700 -1.0599 -1.0593 -0.8111 -0.8100 -0.6891 -0.6890 0.3770 0.3773 0.6895 0.6895 0.7006 0.7011 1.7608 1.7624 2.0751 2.0751 2.0807 2.0843 2.2973 2.2977 3.6335 3.6342 3.6749 3.6749 k = 0.0000 0.0000 0.0321 ( 3479 PWs) bands (ev): -16.6066 -16.6066 -15.0247 -15.0245 -14.2988 -14.2988 -14.2905 -14.2903 -7.1523 -7.1523 -3.7576 -3.7574 -2.1722 -2.1720 -2.1670 -2.1668 -1.0611 -1.0598 -0.8131 -0.8110 -0.6904 -0.6902 0.3737 0.3743 0.6949 0.6952 0.7067 0.7072 1.7498 1.7526 2.0735 2.0739 2.0855 2.0929 2.2966 2.2975 3.6279 3.6292 3.6706 3.6707 k = 0.0000 0.0000 0.0482 ( 3463 PWs) bands (ev): -16.6039 -16.6039 -15.0303 -15.0301 -14.3028 -14.3028 -14.2844 -14.2841 -7.1550 -7.1550 -3.7540 -3.7536 -2.1691 -2.1685 -2.1614 -2.1610 -1.0628 -1.0608 -0.8166 -0.8135 -0.6920 -0.6918 0.3686 0.3695 0.7025 0.7038 0.7176 0.7178 1.7334 1.7369 2.0696 2.0699 2.0958 2.1058 2.2958 2.2970 3.6177 3.6192 3.6649 3.6653 k = 0.0000 0.0000 0.0643 ( 3463 PWs) bands (ev): -16.6001 -16.6000 -15.0380 -15.0377 -14.3085 -14.3085 -14.2759 -14.2756 -7.1589 -7.1589 -3.7488 -3.7483 -2.1651 -2.1642 -2.1533 -2.1525 -1.0650 -1.0624 -0.8221 -0.8184 -0.6929 -0.6928 0.3617 0.3630 0.7118 0.7144 0.7327 0.7339 1.7129 1.7166 2.0638 2.0640 2.1091 2.1211 2.2950 2.2966 3.6016 3.6031 3.6588 3.6599 k = 0.0000 0.0000 0.0804 ( 3447 PWs) bands (ev): -16.5952 -16.5952 -15.0476 -15.0472 -14.3158 -14.3158 -14.2654 -14.2649 -7.1638 -7.1638 -3.7419 -3.7413 -2.1602 -2.1589 -2.1426 -2.1416 -1.0677 -1.0645 -0.8303 -0.8263 -0.6927 -0.6920 0.3533 0.3552 0.7225 0.7262 0.7525 0.7545 1.6896 1.6932 2.0562 2.0563 2.1239 2.1375 2.2947 2.2963 3.5793 3.5807 3.6531 3.6550 k = 0.0000 0.0000 0.0964 ( 3439 PWs) bands (ev): -16.5892 -16.5892 -15.0588 -15.0584 -14.3246 -14.3246 -14.2529 -14.2524 -7.1699 -7.1698 -3.7333 -3.7326 -2.1542 -2.1526 -2.1297 -2.1283 -1.0707 -1.0670 -0.8416 -0.8376 -0.6904 -0.6889 0.3436 0.3461 0.7344 0.7389 0.7763 0.7790 1.6645 1.6677 2.0470 2.0471 2.1390 2.1535 2.2952 2.2967 3.5511 3.5524 3.6476 3.6502 k = 0.0000 0.0000 0.1125 ( 3439 PWs) bands (ev): -16.5822 -16.5821 -15.0715 -15.0711 -14.3350 -14.3350 -14.2387 -14.2382 -7.1770 -7.1770 -3.7229 -3.7221 -2.1472 -2.1453 -2.1145 -2.1129 -1.0741 -1.0698 -0.8561 -0.8523 -0.6858 -0.6833 0.3328 0.3360 0.7470 0.7522 0.8036 0.8069 1.6384 1.6410 2.0362 2.0363 2.1531 2.1679 2.2973 2.2982 3.5177 3.5189 3.6419 3.6453 k = 0.0000 0.0000 0.1286 ( 3435 PWs) bands (ev): -16.5741 -16.5741 -15.0855 -15.0850 -14.3469 -14.3469 -14.2231 -14.2225 -7.1853 -7.1852 -3.7105 -3.7096 -2.1392 -2.1371 -2.0972 -2.0955 -1.0776 -1.0728 -0.8735 -0.8701 -0.6789 -0.6754 0.3210 0.3248 0.7601 0.7658 0.8339 0.8377 1.6121 1.6140 2.0238 2.0241 2.1652 2.1795 2.3015 2.3018 3.4794 3.4805 3.6360 3.6402 k = 0.0000 0.0000 0.1447 ( 3435 PWs) bands (ev): -16.5649 -16.5649 -15.1005 -15.1000 -14.3603 -14.3602 -14.2061 -14.2055 -7.1946 -7.1946 -3.6961 -3.6951 -2.1302 -2.1278 -2.0780 -2.0761 -1.0814 -1.0761 -0.8934 -0.8905 -0.6699 -0.6653 0.3080 0.3126 0.7732 0.7794 0.8666 0.8709 1.5862 1.5872 2.0100 2.0104 2.1746 2.1876 2.3072 2.3094 3.4369 3.4379 3.6297 3.6345 k = 0.0000 0.0000 0.1607 ( 3431 PWs) bands (ev): -16.5548 -16.5548 -15.1164 -15.1159 -14.3751 -14.3750 -14.1881 -14.1874 -7.2050 -7.2050 -3.6796 -3.6785 -2.1202 -2.1177 -2.0569 -2.0549 -1.0851 -1.0794 -0.9153 -0.9128 -0.6591 -0.6534 0.2940 0.2993 0.7860 0.7925 0.9012 0.9059 1.5610 1.5611 1.9949 1.9953 2.1807 2.1919 2.3157 2.3201 3.3905 3.3916 3.6229 3.6284 k = 0.0000 0.0000 0.1768 ( 3439 PWs) bands (ev): -16.5436 -16.5436 -15.1331 -15.1325 -14.3913 -14.3912 -14.1692 -14.1685 -7.2165 -7.2164 -3.6608 -3.6596 -2.1094 -2.1066 -2.0341 -2.0319 -1.0887 -1.0827 -0.9386 -0.9367 -0.6469 -0.6401 0.2787 0.2848 0.7983 0.8051 0.9371 0.9422 1.5362 1.5371 1.9784 1.9789 2.1835 2.1929 2.3268 2.3335 3.3409 3.3420 3.6155 3.6216 k = 0.0000 0.0000 0.1929 ( 3447 PWs) bands (ev): -16.5315 -16.5314 -15.1502 -15.1496 -14.4088 -14.4087 -14.1496 -14.1489 -7.2290 -7.2289 -3.6396 -3.6383 -2.0976 -2.0946 -2.0096 -2.0074 -1.0922 -1.0859 -0.9631 -0.9616 -0.6334 -0.6257 0.2620 0.2689 0.8098 0.8168 0.9738 0.9792 1.5129 1.5147 1.9608 1.9614 2.1837 2.1914 2.3401 2.3489 3.2886 3.2896 3.6076 3.6143 k = 0.0000 0.0000 0.2089 ( 3447 PWs) bands (ev): -16.5183 -16.5183 -15.1678 -15.1672 -14.4276 -14.4275 -14.1294 -14.1287 -7.2424 -7.2423 -3.6161 -3.6147 -2.0849 -2.0819 -1.9837 -1.9813 -1.0954 -1.0888 -0.9882 -0.9872 -0.6190 -0.6105 0.2439 0.2515 0.8205 0.8276 1.0107 1.0164 1.4913 1.4940 1.9420 1.9428 2.1820 2.1882 2.3551 2.3655 3.2341 3.2351 3.5990 3.6063 k = 0.0000 0.0000 0.2250 ( 3455 PWs) bands (ev): -16.5042 -16.5042 -15.1856 -15.1850 -14.4477 -14.4476 -14.1089 -14.1081 -7.2568 -7.2567 -3.5901 -3.5886 -2.0715 -2.0683 -1.9563 -1.9539 -1.0981 -1.0915 -1.0136 -1.0132 -0.6040 -0.5947 0.2240 0.2322 0.8301 0.8373 1.0472 1.0532 1.4716 1.4752 1.9222 1.9231 2.1788 2.1840 2.3711 2.3829 3.1781 3.1791 3.5898 3.5976 k = 0.0000 0.0000 0.2411 ( 3451 PWs) bands (ev): -16.4892 -16.4892 -15.2035 -15.2029 -14.4689 -14.4688 -14.0880 -14.0872 -7.2720 -7.2719 -3.5617 -3.5601 -2.0573 -2.0541 -1.9276 -1.9252 -1.1004 -1.0938 -1.0392 -1.0390 -0.5887 -0.5785 0.2022 0.2111 0.8389 0.8461 1.0826 1.0888 1.4538 1.4582 1.9015 1.9024 2.1750 2.1793 2.3880 2.4007 3.1213 3.1223 3.5799 3.5883 k = 0.0000 0.0000 0.2572 ( 3439 PWs) bands (ev): -16.4733 -16.4732 -15.2215 -15.2209 -14.4912 -14.4911 -14.0670 -14.0662 -7.2881 -7.2880 -3.5308 -3.5292 -2.0424 -2.0391 -1.8976 -1.8953 -1.1020 -1.0958 -1.0651 -1.0638 -0.5731 -0.5623 0.1784 0.1878 0.8467 0.8540 1.1163 1.1227 1.4379 1.4431 1.8799 1.8810 2.1708 2.1746 2.4053 2.4188 3.0644 3.0655 3.5694 3.5783 k = 0.0000 0.0000 0.2732 ( 3447 PWs) bands (ev): -16.4565 -16.4564 -15.2394 -15.2388 -14.5146 -14.5145 -14.0459 -14.0451 -7.3048 -7.3047 -3.4974 -3.4958 -2.0269 -2.0236 -1.8666 -1.8643 -1.1028 -1.0995 -1.0905 -1.0859 -0.5577 -0.5463 0.1526 0.1623 0.8537 0.8610 1.1474 1.1540 1.4237 1.4297 1.8575 1.8586 2.1667 2.1700 2.4229 2.4369 3.0084 3.0095 3.5582 3.5675 k = 0.0000 0.0000 0.2893 ( 3451 PWs) bands (ev): -16.4388 -16.4388 -15.2572 -15.2566 -14.5389 -14.5388 -14.0249 -14.0241 -7.3223 -7.3221 -3.4617 -3.4600 -2.0108 -2.0075 -1.8344 -1.8323 -1.1162 -1.1153 -1.1029 -1.0936 -0.5426 -0.5306 0.1246 0.1346 0.8600 0.8674 1.1752 1.1819 1.4109 1.4176 1.8343 1.8355 2.1629 2.1660 2.4408 2.4551 2.9541 2.9552 3.5462 3.5561 k = 0.0000 0.0000 0.3054 ( 3447 PWs) bands (ev): -16.4204 -16.4204 -15.2747 -15.2741 -14.5641 -14.5640 -14.0040 -14.0032 -7.3402 -7.3401 -3.4238 -3.4220 -1.9941 -1.9909 -1.8013 -1.7994 -1.1393 -1.1387 -1.1020 -1.0939 -0.5280 -0.5155 0.0945 0.1046 0.8657 0.8732 1.1989 1.2055 1.3994 1.4067 1.8103 1.8116 2.1597 2.1627 2.4588 2.4734 2.9026 2.9037 3.5336 3.5438 k = 0.0000 0.0000 0.3214 ( 3447 PWs) bands (ev): -16.4012 -16.4011 -15.2920 -15.2914 -14.5902 -14.5901 -13.9834 -13.9826 -7.3587 -7.3585 -3.3836 -3.3818 -1.9770 -1.9739 -1.7672 -1.7655 -1.1622 -1.1608 -1.1001 -1.0925 -0.5142 -0.5012 0.0623 0.0725 0.8709 0.8785 1.2174 1.2240 1.3888 1.3968 1.7855 1.7870 2.1574 2.1602 2.4770 2.4916 2.8550 2.8560 3.5202 3.5308 k = 0.0000 0.0000 0.3375 ( 3447 PWs) bands (ev): -16.3812 -16.3812 -15.3089 -15.3083 -14.6170 -14.6169 -13.9631 -13.9623 -7.3774 -7.3773 -3.3414 -3.3395 -1.9595 -1.9565 -1.7323 -1.7309 -1.1839 -1.1818 -1.0972 -1.0900 -0.5013 -0.4879 0.0283 0.0383 0.8755 0.8835 1.2299 1.2364 1.3790 1.3876 1.7601 1.7617 2.1560 2.1589 2.4953 2.5099 2.8123 2.8132 3.5060 3.5171 k = 0.0000 0.0000 0.3536 ( 3479 PWs) bands (ev): -16.3606 -16.3606 -15.3254 -15.3249 -14.6445 -14.6444 -13.9431 -13.9424 -7.3965 -7.3963 -3.2975 -3.2955 -1.9416 -1.9388 -1.6966 -1.6956 -1.2043 -1.2015 -1.0932 -1.0865 -0.4896 -0.4759 -0.0075 0.0023 0.8797 0.8880 1.2355 1.2419 1.3697 1.3789 1.7339 1.7356 2.1556 2.1586 2.5138 2.5283 2.7754 2.7763 3.4911 3.5025 k = 0.0000 0.0000 0.3697 ( 3435 PWs) bands (ev): -16.3393 -16.3393 -15.3415 -15.3409 -14.6725 -14.6724 -13.9236 -13.9229 -7.4156 -7.4155 -3.2518 -3.2499 -1.9234 -1.9209 -1.6602 -1.6595 -1.2230 -1.2196 -1.0880 -1.0818 -0.4791 -0.4653 -0.0447 -0.0353 0.8833 0.8920 1.2334 1.2396 1.3609 1.3707 1.7073 1.7092 2.1565 2.1596 2.5324 2.5467 2.7454 2.7462 3.4755 3.4872 k = 0.0000 0.0000 0.3857 ( 3431 PWs) bands (ev): -16.3175 -16.3175 -15.3570 -15.3565 -14.7011 -14.7010 -13.9046 -13.9039 -7.4348 -7.4347 -3.2048 -3.2028 -1.9051 -1.9028 -1.6231 -1.6229 -1.2400 -1.2359 -1.0816 -1.0760 -0.4703 -0.4562 -0.0832 -0.0743 0.8862 0.8953 1.2230 1.2289 1.3525 1.3628 1.6806 1.6826 2.1584 2.1617 2.5511 2.5652 2.7226 2.7233 3.4591 3.4711 k = 0.0000 0.0000 0.4018 ( 3431 PWs) bands (ev): -16.2952 -16.2952 -15.3720 -15.3715 -14.7300 -14.7299 -13.8862 -13.8855 -7.4539 -7.4537 -3.1567 -3.1547 -1.8866 -1.8846 -1.5859 -1.5854 -1.2551 -1.2503 -1.0741 -1.0691 -0.4630 -0.4489 -0.1228 -0.1145 0.8882 0.8977 1.2038 1.2093 1.3446 1.3554 1.6541 1.6563 2.1615 2.1650 2.5699 2.5838 2.7072 2.7078 3.4420 3.4542 k = 0.0000 0.0000 0.4179 ( 3435 PWs) bands (ev): -16.2724 -16.2724 -15.3864 -15.3860 -14.7592 -14.7592 -13.8684 -13.8677 -7.4728 -7.4726 -3.1078 -3.1058 -1.8680 -1.8664 -1.5484 -1.5473 -1.2681 -1.2625 -1.0654 -1.0612 -0.4576 -0.4435 -0.1631 -0.1554 0.8891 0.8990 1.1756 1.1808 1.3374 1.3485 1.6285 1.6307 2.1656 2.1693 2.5888 2.6024 2.6991 2.6996 3.4242 3.4366 k = 0.0000 0.0000 0.4340 ( 3435 PWs) bands (ev): -16.2493 -16.2493 -15.4003 -15.3998 -14.7886 -14.7886 -13.8513 -13.8506 -7.4913 -7.4912 -3.0585 -3.0564 -1.8494 -1.8481 -1.5106 -1.5088 -1.2787 -1.2722 -1.0556 -1.0521 -0.4542 -0.4401 -0.2039 -0.1970 0.8887 0.8989 1.1389 1.1436 1.3310 1.3424 1.6041 1.6065 2.1708 2.1747 2.6078 2.6212 2.6977 2.6981 3.4057 3.4183 k = 0.0000 0.0000 0.4500 ( 3435 PWs) bands (ev): -16.2259 -16.2259 -15.4134 -15.4130 -14.8181 -14.8180 -13.8349 -13.8343 -7.5095 -7.5093 -3.0090 -3.0070 -1.8308 -1.8299 -1.4728 -1.4700 -1.2866 -1.2792 -1.0447 -1.0421 -0.4527 -0.4389 -0.2450 -0.2388 0.8868 0.8973 1.0941 1.0984 1.3256 1.3371 1.5813 1.5838 2.1768 2.1810 2.6269 2.6400 2.7022 2.7027 3.3865 3.3993 k = 0.0000 0.0000 0.4661 ( 3423 PWs) bands (ev): -16.2024 -16.2024 -15.4259 -15.4256 -14.8475 -14.8474 -13.8193 -13.8187 -7.5271 -7.5269 -2.9599 -2.9580 -1.8124 -1.8119 -1.4352 -1.4315 -1.2915 -1.2830 -1.0327 -1.0310 -0.4533 -0.4398 -0.2860 -0.2808 0.8835 0.8941 1.0422 1.0461 1.3213 1.3328 1.5603 1.5628 2.1836 2.1881 2.6460 2.6589 2.7117 2.7122 3.3668 3.3796 k = 0.0000 0.0000 0.4822 ( 3423 PWs) bands (ev): -16.1788 -16.1788 -15.4377 -15.4374 -14.8767 -14.8766 -13.8045 -13.8039 -7.5441 -7.5439 -2.9116 -2.9097 -1.7942 -1.7941 -1.3986 -1.3938 -1.2924 -1.2830 -1.0198 -1.0191 -0.4561 -0.4430 -0.3268 -0.3225 0.8784 0.8890 0.9845 0.9880 1.3184 1.3297 1.5411 1.5437 2.1911 2.1958 2.6652 2.6778 2.7253 2.7257 3.3465 3.3593 k = 0.0000 0.0000 0.4982 ( 3423 PWs) bands (ev): -16.1553 -16.1552 -15.4488 -15.4485 -14.9055 -14.9054 -13.7905 -13.7900 -7.5603 -7.5602 -2.8644 -2.8626 -1.7766 -1.7763 -1.3645 -1.3591 -1.2874 -1.2775 -1.0064 -1.0061 -0.4611 -0.4486 -0.3671 -0.3637 0.8718 0.8822 0.9224 0.9255 1.3167 1.3277 1.5237 1.5262 2.1990 2.2039 2.6845 2.6968 2.7418 2.7422 3.3257 3.3386 k = 0.0000 0.0000 0.5143 ( 3427 PWs) bands (ev): -16.1320 -16.1320 -15.4592 -15.4588 -14.9338 -14.9337 -13.7775 -13.7770 -7.5757 -7.5756 -2.8190 -2.8172 -1.7594 -1.7588 -1.3356 -1.3320 -1.2718 -1.2639 -0.9930 -0.9915 -0.4683 -0.4565 -0.4066 -0.4043 0.8557 0.8563 0.8672 0.8752 1.3164 1.3268 1.5080 1.5105 2.2074 2.2124 2.7038 2.7157 2.7604 2.7608 3.3046 3.3174 k = 0.0000 0.0000 0.5304 ( 3423 PWs) bands (ev): -16.1091 -16.1091 -15.4687 -15.4685 -14.9614 -14.9613 -13.7653 -13.7649 -7.5903 -7.5902 -2.7756 -2.7739 -1.7428 -1.7418 -1.3149 -1.3144 -1.2432 -1.2397 -0.9789 -0.9763 -0.4776 -0.4670 -0.4452 -0.4436 0.7887 0.7908 0.8557 0.8651 1.3171 1.3269 1.4939 1.4963 2.2159 2.2210 2.7230 2.7346 2.7802 2.7807 3.2832 3.2958 k = 0.0000 0.0000 0.5465 ( 3415 PWs) bands (ev): -16.0868 -16.0867 -15.4775 -15.4773 -14.9881 -14.9880 -13.7541 -13.7537 -7.6038 -7.6037 -2.7347 -2.7332 -1.7267 -1.7255 -1.3028 -1.2988 -1.2073 -1.2070 -0.9642 -0.9606 -0.4894 -0.4854 -0.4822 -0.4763 0.7204 0.7223 0.8457 0.8546 1.3189 1.3279 1.4813 1.4836 2.2245 2.2295 2.7421 2.7533 2.8006 2.8010 3.2617 3.2741 k = 0.0000 0.0000 0.5625 ( 3411 PWs) bands (ev): -16.0653 -16.0652 -15.4855 -15.4853 -15.0135 -15.0135 -13.7439 -13.7435 -7.6163 -7.6162 -2.6968 -2.6955 -1.7114 -1.7099 -1.2913 -1.2852 -1.1707 -1.1677 -0.9491 -0.9444 -0.5211 -0.5195 -0.5018 -0.4925 0.6526 0.6542 0.8354 0.8436 1.3214 1.3296 1.4702 1.4723 2.2330 2.2379 2.7611 2.7719 2.8207 2.8212 3.2402 3.2523 k = 0.0000 0.0000 0.5786 ( 3419 PWs) bands (ev): -16.0448 -16.0448 -15.4927 -15.4925 -15.0376 -15.0375 -13.7347 -13.7343 -7.6276 -7.6276 -2.6622 -2.6610 -1.6969 -1.6953 -1.2792 -1.2718 -1.1322 -1.1274 -0.9336 -0.9278 -0.5568 -0.5541 -0.5170 -0.5092 0.5865 0.5878 0.8249 0.8323 1.3243 1.3317 1.4604 1.4624 2.2413 2.2459 2.7797 2.7902 2.8401 2.8406 3.2189 3.2307 k = 0.0000 0.0000 0.5947 ( 3419 PWs) bands (ev): -16.0257 -16.0256 -15.4991 -15.4989 -15.0600 -15.0599 -13.7265 -13.7262 -7.6378 -7.6377 -2.6312 -2.6302 -1.6835 -1.6818 -1.2661 -1.2581 -1.0930 -1.0868 -0.9178 -0.9109 -0.5912 -0.5873 -0.5339 -0.5276 0.5233 0.5243 0.8146 0.8212 1.3276 1.3341 1.4520 1.4537 2.2491 2.2534 2.7980 2.8081 2.8582 2.8589 3.1981 3.2093 k = 0.0000 0.0000 0.6108 ( 3418 PWs) bands (ev): -16.0081 -16.0081 -15.5047 -15.5045 -15.0803 -15.0803 -13.7194 -13.7191 -7.6467 -7.6466 -2.6041 -2.6032 -1.6713 -1.6696 -1.2526 -1.2444 -1.0538 -1.0466 -0.9016 -0.8937 -0.6238 -0.6188 -0.5522 -0.5476 0.4645 0.4651 0.8050 0.8107 1.3309 1.3365 1.4448 1.4463 2.2563 2.2602 2.8157 2.8253 2.8748 2.8755 3.1781 3.1887 k = 0.0000 0.0000 0.6268 ( 3414 PWs) bands (ev): -15.9925 -15.9925 -15.5094 -15.5092 -15.0983 -15.0983 -13.7133 -13.7131 -7.6543 -7.6543 -2.5809 -2.5802 -1.6605 -1.6589 -1.2390 -1.2312 -1.0154 -1.0076 -0.8850 -0.8764 -0.6545 -0.6484 -0.5717 -0.5687 0.4112 0.4117 0.7963 0.8011 1.3342 1.3388 1.4389 1.4402 2.2628 2.2662 2.8325 2.8415 2.8893 2.8902 3.1594 3.1690 k = 0.0000 0.0000 0.6429 ( 3418 PWs) bands (ev): -15.9791 -15.9791 -15.5132 -15.5131 -15.1136 -15.1136 -13.7083 -13.7081 -7.6606 -7.6606 -2.5619 -2.5613 -1.6512 -1.6498 -1.2263 -1.2192 -0.9786 -0.9707 -0.8681 -0.8589 -0.6831 -0.6762 -0.5918 -0.5904 0.3650 0.3652 0.7888 0.7927 1.3371 1.3408 1.4341 1.4351 2.2684 2.2712 2.8481 2.8562 2.9016 2.9026 3.1424 3.1509 k = 0.0000 0.0000 0.6590 ( 3408 PWs) bands (ev): -15.9683 -15.9683 -15.5162 -15.5162 -15.1260 -15.1259 -13.7044 -13.7043 -7.6655 -7.6655 -2.5471 -2.5466 -1.6438 -1.6426 -1.2150 -1.2092 -0.9449 -0.9376 -0.8508 -0.8414 -0.7095 -0.7019 -0.6115 -0.6115 0.3272 0.3273 0.7828 0.7858 1.3396 1.3424 1.4305 1.4312 2.2730 2.2752 2.8620 2.8688 2.9115 2.9124 3.1280 3.1350 k = 0.0000 0.0000 0.6750 ( 3398 PWs) bands (ev): -15.9604 -15.9604 -15.5184 -15.5183 -15.1350 -15.1350 -13.7016 -13.7015 -7.6691 -7.6690 -2.5364 -2.5362 -1.6382 -1.6374 -1.2060 -1.2019 -0.9162 -0.9104 -0.8335 -0.8245 -0.7330 -0.7252 -0.6301 -0.6293 0.2991 0.2991 0.7785 0.7805 1.3416 1.3434 1.4279 1.4285 2.2765 2.2780 2.8733 2.8784 2.9188 2.9196 3.1170 3.1221 k = 0.0000 0.0000 0.6911 ( 3378 PWs) bands (ev): -15.9555 -15.9555 -15.5197 -15.5196 -15.1405 -15.1405 -13.6999 -13.6999 -7.6712 -7.6712 -2.5300 -2.5299 -1.6348 -1.6344 -1.1998 -1.1977 -0.8957 -0.8924 -0.8171 -0.8102 -0.7513 -0.7451 -0.6432 -0.6424 0.2817 0.2818 0.7761 0.7771 1.3430 1.3439 1.4265 1.4267 2.2787 2.2795 2.8813 2.8840 2.9234 2.9238 3.1105 3.1131 k = 0.0000 0.0000 0.7072 ( 3378 PWs) bands (ev): -15.9539 -15.9539 -15.5201 -15.5201 -15.1424 -15.1424 -13.6993 -13.6993 -7.6719 -7.6719 -2.5279 -2.5279 -1.6335 -1.6335 -1.1970 -1.1970 -0.8871 -0.8871 -0.8063 -0.8063 -0.7569 -0.7569 -0.6477 -0.6477 0.2759 0.2759 0.7756 0.7756 1.3438 1.3438 1.4261 1.4261 2.2798 2.2798 2.8850 2.8850 2.9251 2.9251 3.1091 3.1091 k = 0.0000 0.0000 0.7072 ( 3378 PWs) bands (ev): -15.9539 -15.9539 -15.5201 -15.5201 -15.1424 -15.1424 -13.6993 -13.6993 -7.6719 -7.6719 -2.5279 -2.5279 -1.6335 -1.6335 -1.1970 -1.1970 -0.8871 -0.8871 -0.8063 -0.8063 -0.7569 -0.7569 -0.6477 -0.6477 0.2759 0.2759 0.7756 0.7756 1.3438 1.3438 1.4261 1.4261 2.2798 2.2798 2.8850 2.8850 2.9251 2.9251 3.1091 3.1091 k =-0.0114 0.0114 0.7072 ( 3378 PWs) bands (ev): -15.9535 -15.9535 -15.5228 -15.5226 -15.1397 -15.1395 -13.7000 -13.7000 -7.6713 -7.6712 -2.5273 -2.5271 -1.6426 -1.6413 -1.1939 -1.1924 -0.9070 -0.9038 -0.7890 -0.7854 -0.7665 -0.7591 -0.6422 -0.6349 0.2684 0.2709 0.7795 0.7826 1.3426 1.3431 1.4288 1.4291 2.2772 2.2794 2.8828 2.8849 2.9252 2.9298 3.1076 3.1077 k =-0.0227 0.0227 0.7072 ( 3390 PWs) bands (ev): -15.9522 -15.9522 -15.5305 -15.5301 -15.1317 -15.1313 -13.7019 -13.7019 -7.6693 -7.6693 -2.5253 -2.5250 -1.6672 -1.6649 -1.1842 -1.1814 -0.9420 -0.9381 -0.7830 -0.7726 -0.7511 -0.7457 -0.6206 -0.6099 0.2493 0.2540 0.7935 0.7994 1.3398 1.3407 1.4369 1.4373 2.2720 2.2763 2.8788 2.8821 2.9304 2.9387 3.1032 3.1034 k =-0.0341 0.0341 0.7072 ( 3402 PWs) bands (ev): -15.9500 -15.9500 -15.5426 -15.5421 -15.1190 -15.1184 -13.7052 -13.7051 -7.6661 -7.6661 -2.5221 -2.5217 -1.7043 -1.7012 -1.1711 -1.1673 -0.9794 -0.9754 -0.7993 -0.7876 -0.7089 -0.7031 -0.5898 -0.5779 0.2208 0.2271 0.8159 0.8241 1.3361 1.3375 1.4494 1.4500 2.2642 2.2705 2.8734 2.8768 2.9404 2.9512 3.0960 3.0964 k =-0.0454 0.0454 0.7072 ( 3412 PWs) bands (ev): -15.9471 -15.9471 -15.5583 -15.5577 -15.1023 -15.1017 -13.7097 -13.7096 -7.6617 -7.6616 -2.5176 -2.5170 -1.7506 -1.7472 -1.1581 -1.1535 -1.0165 -1.0126 -0.8133 -0.8018 -0.6646 -0.6584 -0.5536 -0.5418 0.1849 0.1923 0.8446 0.8545 1.3324 1.3340 1.4656 1.4662 2.2543 2.2623 2.8665 2.8696 2.9542 2.9670 3.0863 3.0868 k =-0.0568 0.0568 0.7072 ( 3408 PWs) bands (ev): -15.9432 -15.9432 -15.5768 -15.5761 -15.0825 -15.0818 -13.7154 -13.7154 -7.6560 -7.6559 -2.5119 -2.5111 -1.8034 -1.7998 -1.1481 -1.1427 -1.0525 -1.0486 -0.8234 -0.8128 -0.6194 -0.6128 -0.5138 -0.5027 0.1438 0.1518 0.8777 0.8888 1.3287 1.3306 1.4849 1.4853 2.2426 2.2522 2.8580 2.8606 2.9713 2.9857 3.0744 3.0753 k =-0.0682 0.0682 0.7072 ( 3408 PWs) bands (ev): -15.9386 -15.9386 -15.5974 -15.5967 -15.0603 -15.0595 -13.7224 -13.7224 -7.6491 -7.6491 -2.5050 -2.5041 -1.8607 -1.8571 -1.1431 -1.1369 -1.0869 -1.0830 -0.8290 -0.8196 -0.5741 -0.5669 -0.4716 -0.4614 0.0989 0.1072 0.9136 0.9256 1.3252 1.3273 1.5067 1.5070 2.2294 2.2404 2.8479 2.8500 2.9907 3.0070 3.0608 3.0625 k =-0.0795 0.0795 0.7072 ( 3404 PWs) bands (ev): -15.9331 -15.9331 -15.6195 -15.6187 -15.0363 -15.0354 -13.7307 -13.7306 -7.6411 -7.6411 -2.4970 -2.4960 -1.9210 -1.9175 -1.1441 -1.1370 -1.1195 -1.1155 -0.8297 -0.8218 -0.5290 -0.5213 -0.4277 -0.4185 0.0516 0.0600 0.9513 0.9640 1.3218 1.3242 1.5307 1.5308 2.2152 2.2274 2.8363 2.8378 3.0101 3.0291 3.0474 3.0509 k =-0.0909 0.0909 0.7072 ( 3402 PWs) bands (ev): -15.9268 -15.9268 -15.6427 -15.6419 -15.0108 -15.0099 -13.7401 -13.7401 -7.6321 -7.6320 -2.4880 -2.4869 -1.9833 -1.9799 -1.1522 -1.1501 -1.1445 -1.1429 -0.8263 -0.8198 -0.4851 -0.4766 -0.3828 -0.3748 0.0032 0.0113 0.9900 1.0032 1.3183 1.3210 1.5564 1.5565 2.2003 2.2135 2.8230 2.8239 3.0178 3.0275 3.0523 3.0587 k =-0.1022 0.1022 0.7072 ( 3406 PWs) bands (ev): -15.9197 -15.9197 -15.6666 -15.6658 -14.9844 -14.9835 -13.7507 -13.7506 -7.6219 -7.6219 -2.4782 -2.4770 -2.0467 -2.0434 -1.1784 -1.1756 -1.1609 -1.1539 -0.8194 -0.8143 -0.4432 -0.4340 -0.3375 -0.3307 -0.0449 -0.0372 1.0292 1.0428 1.3143 1.3174 1.5834 1.5838 2.1850 2.1991 2.8081 2.8086 3.0073 3.0122 3.0733 3.0853 k =-0.1136 0.1136 0.7072 ( 3398 PWs) bands (ev): -15.9118 -15.9118 -15.6910 -15.6901 -14.9573 -14.9563 -13.7624 -13.7623 -7.6109 -7.6108 -2.4675 -2.4663 -2.1104 -2.1074 -1.2044 -1.2012 -1.1766 -1.1691 -0.8103 -0.8062 -0.4056 -0.3954 -0.2923 -0.2867 -0.0904 -0.0833 1.0685 1.0825 1.3096 1.3130 1.6114 1.6122 2.1696 2.1844 2.7918 2.7918 2.9931 2.9969 3.1000 3.1136 k =-0.1249 0.1250 0.7072 ( 3402 PWs) bands (ev): -15.9032 -15.9032 -15.7156 -15.7147 -14.9296 -14.9286 -13.7752 -13.7751 -7.5990 -7.5988 -2.4563 -2.4550 -2.1741 -2.1712 -1.2278 -1.2244 -1.1951 -1.1874 -0.7996 -0.7963 -0.3765 -0.3652 -0.2478 -0.2434 -0.1287 -0.1225 1.1077 1.1219 1.3038 1.3075 1.6401 1.6412 2.1542 2.1696 2.7737 2.7741 2.9794 2.9828 3.1286 3.1430 k =-0.1363 0.1363 0.7072 ( 3394 PWs) bands (ev): -15.8938 -15.8938 -15.7402 -15.7394 -14.9016 -14.9006 -13.7890 -13.7890 -7.5862 -7.5861 -2.4445 -2.4432 -2.2372 -2.2345 -1.2486 -1.2450 -1.2157 -1.2081 -0.7881 -0.7854 -0.3642 -0.3521 -0.2041 -0.2011 -0.1514 -0.1460 1.1467 1.1610 1.2962 1.3004 1.6690 1.6705 2.1390 2.1551 2.7543 2.7551 2.9675 2.9709 3.1583 3.1732 k =-0.1477 0.1477 0.7072 ( 3394 PWs) bands (ev): -15.8837 -15.8836 -15.7648 -15.7640 -14.8735 -14.8725 -13.8038 -13.8038 -7.5728 -7.5727 -2.4324 -2.4310 -2.2993 -2.2967 -1.2667 -1.2629 -1.2379 -1.2305 -0.7762 -0.7739 -0.3765 -0.3645 -0.1618 -0.1616 -0.1492 -0.1452 1.1852 1.1996 1.2865 1.2912 1.6978 1.6997 2.1243 2.1408 2.7336 2.7349 2.9585 2.9620 3.1887 3.2038 k =-0.1590 0.1591 0.7072 ( 3394 PWs) bands (ev): -15.8728 -15.8728 -15.7892 -15.7884 -14.8453 -14.8443 -13.8196 -13.8196 -7.5588 -7.5586 -2.4201 -2.4187 -2.3601 -2.3577 -1.2819 -1.2778 -1.2612 -1.2539 -0.7641 -0.7620 -0.4098 -0.3986 -0.1332 -0.1245 -0.1206 -0.1176 1.2232 1.2377 1.2742 1.2794 1.7261 1.7284 2.1101 2.1270 2.7120 2.7137 2.9532 2.9569 3.2195 3.2346 k =-0.1704 0.1704 0.7072 ( 3406 PWs) bands (ev): -15.8613 -15.8613 -15.8133 -15.8125 -14.8171 -14.8161 -13.8363 -13.8363 -7.5442 -7.5440 -2.4195 -2.4177 -2.4075 -2.4057 -1.2944 -1.2900 -1.2850 -1.2780 -0.7521 -0.7501 -0.4547 -0.4442 -0.1023 -0.0929 -0.0816 -0.0799 1.2586 1.2608 1.2640 1.2755 1.7537 1.7562 2.0966 2.1139 2.6894 2.6914 2.9523 2.9562 3.2504 3.2655 k =-0.1817 0.1818 0.7072 ( 3402 PWs) bands (ev): -15.8492 -15.8492 -15.8371 -15.8363 -14.7892 -14.7882 -13.8539 -13.8538 -7.5292 -7.5291 -2.4767 -2.4748 -2.3953 -2.3938 -1.3102 -1.3071 -1.2993 -1.2982 -0.7403 -0.7381 -0.5048 -0.4951 -0.0678 -0.0576 -0.0443 -0.0434 1.2398 1.2458 1.2974 1.3120 1.7803 1.7831 2.0837 2.1014 2.6659 2.6684 2.9564 2.9605 3.2813 3.2962 k =-0.1931 0.1931 0.7072 ( 3414 PWs) bands (ev): -15.8604 -15.8597 -15.8364 -15.8364 -14.7614 -14.7605 -13.8722 -13.8721 -7.5139 -7.5138 -2.5320 -2.5302 -2.3831 -2.3817 -1.3350 -1.3299 -1.3079 -1.3041 -0.7286 -0.7262 -0.5574 -0.5482 -0.0323 -0.0212 -0.0089 -0.0087 1.2168 1.2234 1.3335 1.3480 1.8058 1.8089 2.0717 2.0897 2.6418 2.6447 2.9659 2.9701 3.3119 3.3267 k =-0.2045 0.2045 0.7072 ( 3406 PWs) bands (ev): -15.8833 -15.8826 -15.8231 -15.8231 -14.7340 -14.7331 -13.8912 -13.8912 -7.4985 -7.4983 -2.5850 -2.5833 -2.3711 -2.3699 -1.3600 -1.3550 -1.3113 -1.3069 -0.7172 -0.7145 -0.6107 -0.6020 0.0028 0.0146 0.0242 0.0245 1.1898 1.1969 1.3688 1.3833 1.8303 1.8335 2.0605 2.0788 2.6172 2.6204 2.9808 2.9852 3.3422 3.3567 k =-0.2158 0.2159 0.7072 ( 3406 PWs) bands (ev): -15.9056 -15.9049 -15.8092 -15.8092 -14.7070 -14.7060 -13.9108 -13.9108 -7.4829 -7.4827 -2.6355 -2.6339 -2.3595 -2.3583 -1.3850 -1.3803 -1.3118 -1.3070 -0.7061 -0.7029 -0.6637 -0.6556 0.0366 0.0492 0.0553 0.0560 1.1584 1.1661 1.4034 1.4177 1.8538 1.8571 2.0503 2.0688 2.5922 2.5958 3.0011 3.0056 3.3720 3.3862 k =-0.2272 0.2272 0.7072 ( 3406 PWs) bands (ev): -15.9274 -15.9267 -15.7948 -15.7948 -14.6804 -14.6795 -13.9311 -13.9310 -7.4673 -7.4671 -2.6835 -2.6819 -2.3483 -2.3472 -1.4099 -1.4055 -1.3098 -1.3046 -0.7170 -0.7088 -0.6941 -0.6909 0.0686 0.0819 0.0845 0.0855 1.1228 1.1310 1.4372 1.4514 1.8765 1.8798 2.0410 2.0598 2.5670 2.5709 3.0265 3.0311 3.4012 3.4151 k =-0.2385 0.2386 0.7072 ( 3400 PWs) bands (ev): -15.9485 -15.9479 -15.7800 -15.7800 -14.6544 -14.6535 -13.9518 -13.9518 -7.4519 -7.4517 -2.7286 -2.7272 -2.3375 -2.3365 -1.4346 -1.4306 -1.3056 -1.3001 -0.7673 -0.7597 -0.6835 -0.6797 0.0983 0.1118 0.1124 0.1131 1.0831 1.0918 1.4702 1.4842 1.8984 1.9018 2.0328 2.0518 2.5417 2.5460 3.0565 3.0611 3.4296 3.4432 k =-0.2499 0.2499 0.7072 ( 3400 PWs) bands (ev): -15.9690 -15.9684 -15.7648 -15.7648 -14.6289 -14.6281 -13.9729 -13.9729 -7.4366 -7.4364 -2.7710 -2.7696 -2.3271 -2.3262 -1.4589 -1.4553 -1.3002 -1.2944 -0.8155 -0.8084 -0.6727 -0.6683 0.1256 0.1373 0.1388 0.1402 1.0396 1.0489 1.5024 1.5160 1.9197 1.9230 2.0256 2.0447 2.5166 2.5213 3.0906 3.0950 3.4573 3.4705 k =-0.2499 0.2499 0.7072 ( 3400 PWs) bands (ev): -15.9690 -15.9684 -15.7648 -15.7648 -14.6289 -14.6281 -13.9729 -13.9729 -7.4366 -7.4364 -2.7710 -2.7696 -2.3271 -2.3262 -1.4589 -1.4553 -1.3002 -1.2944 -0.8155 -0.8084 -0.6727 -0.6683 0.1256 0.1373 0.1388 0.1402 1.0396 1.0489 1.5024 1.5160 1.9197 1.9230 2.0256 2.0447 2.5166 2.5213 3.0906 3.0950 3.4573 3.4705 k =-0.2577 0.2578 0.6961 ( 3400 PWs) bands (ev): -15.9827 -15.9820 -15.7544 -15.7543 -14.6113 -14.6104 -13.9880 -13.9879 -7.4262 -7.4260 -2.7981 -2.7969 -2.3202 -2.3194 -1.4806 -1.4772 -1.2955 -1.2896 -0.8419 -0.8352 -0.6652 -0.6604 0.1426 0.1526 0.1556 0.1592 1.0079 1.0174 1.5241 1.5376 1.9339 1.9374 2.0213 2.0405 2.4992 2.5042 3.1142 3.1188 3.4767 3.4895 k =-0.2655 0.2656 0.6851 ( 3405 PWs) bands (ev): -15.9959 -15.9953 -15.7444 -15.7444 -14.5928 -14.5920 -14.0037 -14.0036 -7.4158 -7.4156 -2.8234 -2.8222 -2.3138 -2.3131 -1.5104 -1.5073 -1.2915 -1.2856 -0.8563 -0.8504 -0.6578 -0.6527 0.1574 0.1655 0.1729 0.1786 0.9751 0.9849 1.5457 1.5590 1.9471 1.9512 2.0178 2.0368 2.4817 2.4869 3.1355 3.1405 3.4972 3.5095 k =-0.2733 0.2734 0.6740 ( 3408 PWs) bands (ev): -16.0084 -16.0078 -15.7350 -15.7350 -14.5737 -14.5728 -14.0201 -14.0200 -7.4056 -7.4054 -2.8467 -2.8456 -2.3075 -2.3068 -1.5464 -1.5437 -1.2899 -1.2841 -0.8591 -0.8541 -0.6504 -0.6450 0.1693 0.1765 0.1910 0.1979 0.9413 0.9515 1.5670 1.5801 1.9584 1.9642 2.0161 2.0343 2.4641 2.4695 3.1544 3.1600 3.5184 3.5303 k =-0.2811 0.2812 0.6630 ( 3410 PWs) bands (ev): -16.0203 -16.0197 -15.7262 -15.7262 -14.5539 -14.5531 -14.0372 -14.0371 -7.3956 -7.3954 -2.8681 -2.8670 -2.3011 -2.3004 -1.5868 -1.5846 -1.2909 -1.2853 -0.8520 -0.8479 -0.6433 -0.6377 0.1790 0.1859 0.2095 0.2168 0.9069 0.9174 1.5880 1.6009 1.9662 1.9751 2.0176 2.0342 2.4465 2.4521 3.1710 3.1772 3.5403 3.5515 k =-0.2890 0.2890 0.6519 ( 3408 PWs) bands (ev): -16.0314 -16.0308 -15.7182 -15.7181 -14.5335 -14.5328 -14.0549 -14.0548 -7.3860 -7.3858 -2.8874 -2.8863 -2.2944 -2.2937 -1.6305 -1.6287 -1.2936 -1.2882 -0.8375 -0.8342 -0.6364 -0.6306 0.1867 0.1937 0.2279 0.2354 0.8722 0.8830 1.6086 1.6211 1.9694 1.9824 2.0237 2.0378 2.4290 2.4348 3.1853 3.1922 3.5623 3.5729 k =-0.2968 0.2968 0.6409 ( 3408 PWs) bands (ev): -16.0416 -16.0410 -15.7108 -15.7107 -14.5127 -14.5119 -14.0732 -14.0730 -7.3768 -7.3766 -2.9047 -2.9037 -2.2872 -2.2865 -1.6759 -1.6746 -1.2974 -1.2919 -0.8178 -0.8153 -0.6299 -0.6238 0.1929 0.2002 0.2461 0.2535 0.8374 0.8486 1.6285 1.6408 1.9687 1.9851 2.0339 2.0459 2.4117 2.4176 3.1976 3.2051 3.5840 3.5939 k =-0.3046 0.3047 0.6298 ( 3410 PWs) bands (ev): -16.0509 -16.0504 -15.7041 -15.7041 -14.4914 -14.4906 -14.0921 -14.0918 -7.3682 -7.3680 -2.9200 -2.9191 -2.2792 -2.2785 -1.7221 -1.7212 -1.3014 -1.2960 -0.7951 -0.7931 -0.6238 -0.6175 0.1978 0.2053 0.2639 0.2710 0.8029 0.8144 1.6477 1.6597 1.9655 1.9843 2.0466 2.0572 2.3945 2.4005 3.2080 3.2160 3.6051 3.6141 k =-0.3124 0.3125 0.6187 ( 3421 PWs) bands (ev): -16.0593 -16.0588 -15.6982 -15.6982 -14.4697 -14.4690 -14.1114 -14.1112 -7.3602 -7.3600 -2.9334 -2.9325 -2.2703 -2.2696 -1.7681 -1.7674 -1.3052 -1.2998 -0.7711 -0.7693 -0.6181 -0.6116 0.2015 0.2094 0.2813 0.2880 0.7690 0.7810 1.6659 1.6776 1.9611 1.9815 2.0606 2.0705 2.3776 2.3836 3.2168 3.2252 3.6251 3.6332 k =-0.3202 0.3203 0.6077 ( 3419 PWs) bands (ev): -16.0668 -16.0663 -15.6930 -15.6929 -14.4478 -14.4471 -14.1312 -14.1309 -7.3529 -7.3527 -2.9450 -2.9441 -2.2604 -2.2597 -1.8128 -1.8123 -1.3087 -1.3032 -0.7470 -0.7452 -0.6131 -0.6064 0.2043 0.2126 0.2981 0.3044 0.7363 0.7486 1.6829 1.6944 1.9561 1.9777 2.0750 2.0846 2.3611 2.3670 3.2240 3.2328 3.6437 3.6508 k =-0.3280 0.3281 0.5966 ( 3419 PWs) bands (ev): -16.0733 -16.0728 -15.6885 -15.6884 -14.4257 -14.4250 -14.1514 -14.1511 -7.3464 -7.3463 -2.9548 -2.9540 -2.2494 -2.2487 -1.8557 -1.8552 -1.3117 -1.3062 -0.7238 -0.7218 -0.6089 -0.6020 0.2062 0.2150 0.3144 0.3201 0.7050 0.7179 1.6986 1.7098 1.9510 1.9735 2.0894 2.0990 2.3452 2.3509 3.2299 3.2391 3.6605 3.6666 k =-0.3359 0.3359 0.5856 ( 3409 PWs) bands (ev): -16.0789 -16.0784 -15.6847 -15.6847 -14.4035 -14.4029 -14.1719 -14.1715 -7.3409 -7.3407 -2.9629 -2.9621 -2.2373 -2.2366 -1.8959 -1.8953 -1.3142 -1.3086 -0.7023 -0.7000 -0.6055 -0.5985 0.2076 0.2168 0.3299 0.3350 0.6759 0.6893 1.7127 1.7236 1.9460 1.9693 2.1034 2.1132 2.3301 2.3355 3.2347 3.2442 3.6752 3.6804 k =-0.3437 0.3438 0.5745 ( 3410 PWs) bands (ev): -16.0834 -16.0829 -15.6816 -15.6816 -14.3815 -14.3809 -14.1926 -14.1921 -7.3362 -7.3360 -2.9694 -2.9686 -2.2244 -2.2237 -1.9325 -1.9319 -1.3162 -1.3105 -0.6831 -0.6807 -0.6032 -0.5961 0.2085 0.2180 0.3443 0.3487 0.6496 0.6636 1.7248 1.7355 1.9414 1.9653 2.1166 2.1267 2.3161 2.3210 3.2385 3.2481 3.6877 3.6918 k =-0.3515 0.3516 0.5635 ( 3412 PWs) bands (ev): -16.0870 -16.0865 -15.6793 -15.6792 -14.3598 -14.3594 -14.2131 -14.2126 -7.3325 -7.3324 -2.9743 -2.9736 -2.2113 -2.2106 -1.9645 -1.9638 -1.3177 -1.3120 -0.6668 -0.6643 -0.6019 -0.5947 0.2091 0.2189 0.3572 0.3608 0.6271 0.6417 1.7348 1.7451 1.9374 1.9619 2.1285 2.1389 2.3037 2.3079 3.2413 3.2511 3.6977 3.7008 k =-0.3593 0.3594 0.5524 ( 3417 PWs) bands (ev): -16.0895 -16.0890 -15.6776 -15.6775 -14.3393 -14.3389 -14.2328 -14.2323 -7.3299 -7.3297 -2.9778 -2.9771 -2.1992 -2.1985 -1.9904 -1.9896 -1.3188 -1.3130 -0.6540 -0.6518 -0.6016 -0.5944 0.2095 0.2194 0.3678 0.3706 0.6094 0.6247 1.7422 1.7523 1.9343 1.9592 2.1382 2.1490 2.2939 2.2970 3.2433 3.2532 3.7050 3.7071 k =-0.3671 0.3672 0.5414 ( 3426 PWs) bands (ev): -16.0911 -16.0906 -15.6765 -15.6765 -14.3218 -14.3215 -14.2498 -14.2492 -7.3282 -7.3281 -2.9799 -2.9792 -2.1901 -2.1894 -2.0079 -2.0069 -1.3194 -1.3137 -0.6453 -0.6440 -0.6019 -0.5947 0.2096 0.2197 0.3748 0.3770 0.5980 0.6137 1.7467 1.7567 1.9323 1.9575 2.1447 2.1557 2.2877 2.2894 3.2444 3.2544 3.7097 3.7108 k =-0.3749 0.3750 0.5303 ( 3430 PWs) bands (ev): -16.0916 -16.0911 -15.6762 -15.6761 -14.3136 -14.3136 -14.2578 -14.2571 -7.3277 -7.3276 -2.9806 -2.9798 -2.1867 -2.1860 -2.0141 -2.0131 -1.3196 -1.3139 -0.6420 -0.6415 -0.6021 -0.5949 0.2097 0.2198 0.3773 0.3792 0.5940 0.6099 1.7483 1.7582 1.9316 1.9569 2.1470 2.1582 2.2861 2.2861 3.2448 3.2548 3.7116 3.7116 k =-0.3749 0.3750 0.5303 ( 3430 PWs) bands (ev): -16.0916 -16.0911 -15.6762 -15.6761 -14.3136 -14.3136 -14.2578 -14.2571 -7.3277 -7.3276 -2.9806 -2.9798 -2.1867 -2.1860 -2.0141 -2.0131 -1.3196 -1.3139 -0.6420 -0.6415 -0.6021 -0.5949 0.2097 0.2198 0.3773 0.3792 0.5940 0.6099 1.7483 1.7582 1.9316 1.9569 2.1470 2.1582 2.2861 2.2861 3.2448 3.2548 3.7116 3.7116 k =-0.3670 0.3670 0.5190 ( 3430 PWs) bands (ev): -16.0794 -16.0789 -15.6943 -15.6942 -14.3129 -14.3129 -14.2517 -14.2510 -7.3342 -7.3340 -2.9611 -2.9603 -2.1980 -2.1971 -2.0354 -2.0346 -1.3206 -1.3150 -0.6137 -0.6065 -0.5790 -0.5778 0.1993 0.2085 0.3754 0.3783 0.6437 0.6595 1.7362 1.7466 1.9194 1.9449 2.1429 2.1537 2.2949 2.2949 3.1827 3.1933 3.7031 3.7032 k =-0.3590 0.3591 0.5077 ( 3424 PWs) bands (ev): -16.0675 -16.0669 -15.7120 -15.7119 -14.3122 -14.3122 -14.2457 -14.2450 -7.3406 -7.3404 -2.9397 -2.9390 -2.2127 -2.2115 -2.0563 -2.0556 -1.3223 -1.3170 -0.6240 -0.6179 -0.5091 -0.5080 0.1862 0.1947 0.3723 0.3758 0.6937 0.7094 1.7237 1.7345 1.9078 1.9333 2.1395 2.1499 2.3040 2.3041 3.1187 3.1298 3.6943 3.6943 k =-0.3510 0.3511 0.4965 ( 3428 PWs) bands (ev): -16.0563 -16.0557 -15.7288 -15.7287 -14.3115 -14.3115 -14.2398 -14.2390 -7.3468 -7.3467 -2.9166 -2.9159 -2.2312 -2.2297 -2.0767 -2.0762 -1.3225 -1.3177 -0.6346 -0.6294 -0.4344 -0.4330 0.1709 0.1789 0.3677 0.3717 0.7438 0.7593 1.7106 1.7219 1.8966 1.9221 2.1368 2.1468 2.3132 2.3134 3.0530 3.0647 3.6851 3.6852 k =-0.3430 0.3431 0.4852 ( 3436 PWs) bands (ev): -16.0463 -16.0457 -15.7441 -15.7440 -14.3108 -14.3108 -14.2341 -14.2332 -7.3528 -7.3527 -2.8920 -2.8912 -2.2535 -2.2517 -2.0965 -2.0961 -1.3199 -1.3155 -0.6451 -0.6408 -0.3569 -0.3548 0.1538 0.1618 0.3615 0.3658 0.7938 0.8092 1.6970 1.7088 1.8861 1.9113 2.1351 2.1445 2.3226 2.3228 2.9861 2.9982 3.6757 3.6758 k =-0.3351 0.3351 0.4739 ( 3444 PWs) bands (ev): -16.0383 -16.0376 -15.7572 -15.7571 -14.3101 -14.3101 -14.2285 -14.2276 -7.3584 -7.3583 -2.8661 -2.8652 -2.2796 -2.2776 -2.1155 -2.1153 -1.3135 -1.3097 -0.6557 -0.6522 -0.2787 -0.2755 0.1359 0.1444 0.3538 0.3582 0.8436 0.8588 1.6829 1.6951 1.8760 1.9010 2.1343 2.1432 2.3321 2.3323 2.9183 2.9309 3.6661 3.6662 k =-0.3271 0.3272 0.4626 ( 3440 PWs) bands (ev): -16.0330 -16.0323 -15.7671 -15.7670 -14.3094 -14.3094 -14.2231 -14.2222 -7.3637 -7.3636 -2.8393 -2.8384 -2.3090 -2.3067 -2.1336 -2.1336 -1.3029 -1.2997 -0.6662 -0.6636 -0.2028 -0.1978 0.1188 0.1284 0.3449 0.3493 0.8931 0.9081 1.6683 1.6809 1.8665 1.8910 2.1347 2.1429 2.3414 2.3417 2.8500 2.8632 3.6565 3.6566 k =-0.3191 0.3192 0.4513 ( 3438 PWs) bands (ev): -16.0313 -16.0307 -15.7729 -15.7728 -14.3087 -14.3087 -14.2179 -14.2170 -7.3685 -7.3683 -2.8122 -2.8113 -2.3409 -2.3383 -2.1510 -2.1508 -1.2880 -1.2855 -0.6768 -0.6749 -0.1351 -0.1272 0.1067 0.1184 0.3354 0.3398 0.9422 0.9569 1.6531 1.6662 1.8573 1.8813 2.1362 2.1438 2.3506 2.3509 2.7819 2.7956 3.6468 3.6470 k =-0.3111 0.3112 0.4400 ( 3438 PWs) bands (ev): -16.0339 -16.0332 -15.7741 -15.7741 -14.3080 -14.3080 -14.2131 -14.2122 -7.3727 -7.3726 -2.7859 -2.7850 -2.3739 -2.3712 -2.1674 -2.1670 -1.2691 -1.2673 -0.6873 -0.6863 -0.0865 -0.0758 0.1099 0.1235 0.3266 0.3312 0.9907 1.0052 1.6374 1.6508 1.8484 1.8717 2.1390 2.1458 2.3594 2.3597 2.7144 2.7286 3.6374 3.6375 k =-0.3031 0.3032 0.4288 ( 3436 PWs) bands (ev): -16.0408 -16.0402 -15.7704 -15.7704 -14.3073 -14.3073 -14.2086 -14.2076 -7.3763 -7.3762 -2.7620 -2.7611 -2.4061 -2.4032 -2.1827 -2.1821 -1.2465 -1.2453 -0.6978 -0.6976 -0.0688 -0.0582 0.1394 0.1511 0.3218 0.3273 1.0386 1.0529 1.6212 1.6349 1.8396 1.8621 2.1432 2.1491 2.3677 2.3681 2.6481 2.6627 3.6282 3.6283 k =-0.2952 0.2952 0.4175 ( 3436 PWs) bands (ev): -16.0518 -16.0513 -15.7621 -15.7620 -14.3066 -14.3066 -14.2044 -14.2034 -7.3792 -7.3792 -2.7432 -2.7424 -2.4342 -2.4313 -2.1969 -2.1961 -1.2206 -1.2200 -0.7089 -0.7082 -0.0775 -0.0691 0.1807 0.1870 0.3298 0.3376 1.0858 1.0998 1.6043 1.6185 1.8307 1.8521 2.1487 2.1537 2.3755 2.3758 2.5837 2.5988 3.6193 3.6195 k =-0.2872 0.2873 0.4062 ( 3432 PWs) bands (ev): -16.0662 -16.0658 -15.7499 -15.7497 -14.3059 -14.3059 -14.2006 -14.1996 -7.3815 -7.3814 -2.7336 -2.7331 -2.4538 -2.4511 -2.2099 -2.2089 -1.1920 -1.1919 -0.7200 -0.7186 -0.1007 -0.0940 0.2047 0.2061 0.3651 0.3750 1.1322 1.1459 1.5869 1.6014 1.8213 1.8415 2.1559 2.1598 2.3826 2.3829 2.5221 2.5375 3.6110 3.6112 k =-0.2792 0.2793 0.3949 ( 3432 PWs) bands (ev): -16.0834 -16.0830 -15.7344 -15.7341 -14.3052 -14.3052 -14.1972 -14.1962 -7.3829 -7.3829 -2.7377 -2.7377 -2.4601 -2.4578 -2.2217 -2.2205 -1.1619 -1.1611 -0.7311 -0.7289 -0.1314 -0.1258 0.2052 0.2062 0.4254 0.4355 1.1776 1.1911 1.5689 1.5837 1.8112 1.8298 2.1646 2.1674 2.3888 2.3890 2.4640 2.4798 3.6034 3.6035 k =-0.2712 0.2713 0.3836 ( 3434 PWs) bands (ev): -16.1025 -16.1021 -15.7163 -15.7160 -14.3046 -14.3046 -14.1942 -14.1932 -7.3836 -7.3835 -2.7574 -2.7568 -2.4515 -2.4497 -2.2323 -2.2309 -1.1302 -1.1287 -0.7420 -0.7391 -0.1667 -0.1618 0.1946 0.1968 0.4960 0.5056 1.2220 1.2353 1.5504 1.5655 1.7998 1.8166 2.1751 2.1766 2.3936 2.3940 2.4107 2.4269 3.5965 3.5966 k =-0.2633 0.2633 0.3723 ( 3428 PWs) bands (ev): -16.1230 -16.1227 -15.6961 -15.6958 -14.3039 -14.3039 -14.1917 -14.1906 -7.3834 -7.3833 -2.7893 -2.7882 -2.4308 -2.4294 -2.2417 -2.2401 -1.0976 -1.0952 -0.7527 -0.7490 -0.2051 -0.2006 0.1801 0.1834 0.5688 0.5777 1.2652 1.2782 1.5315 1.5468 1.7866 1.8012 2.1875 2.1878 2.3630 2.3769 2.3982 2.4000 3.5904 3.5905 k =-0.2553 0.2553 0.3611 ( 3428 PWs) bands (ev): -16.1445 -16.1443 -15.6743 -15.6739 -14.3033 -14.3033 -14.1896 -14.1886 -7.3823 -7.3823 -2.8293 -2.8278 -2.4018 -2.4008 -2.2498 -2.2480 -1.0648 -1.0615 -0.7632 -0.7588 -0.2458 -0.2415 0.1645 0.1687 0.6400 0.6482 1.3068 1.3195 1.5125 1.5280 1.7711 1.7832 2.2012 2.2017 2.3225 2.3363 2.4012 2.4022 3.5853 3.5854 k =-0.2473 0.2474 0.3498 ( 3419 PWs) bands (ev): -16.1667 -16.1665 -15.6513 -15.6508 -14.3027 -14.3027 -14.1880 -14.1870 -7.3804 -7.3804 -2.8741 -2.8724 -2.3678 -2.3670 -2.2567 -2.2547 -1.0325 -1.0282 -0.7734 -0.7683 -0.2883 -0.2840 0.1489 0.1541 0.7076 0.7150 1.3459 1.3580 1.4945 1.5099 1.7529 1.7623 2.2169 2.2171 2.2911 2.3023 2.4030 2.4038 3.5813 3.5813 k =-0.2393 0.2394 0.3385 ( 3427 PWs) bands (ev): -16.1893 -16.1891 -15.6272 -15.6267 -14.3021 -14.3021 -14.1869 -14.1858 -7.3776 -7.3776 -2.9216 -2.9198 -2.3308 -2.3300 -2.2624 -2.2602 -1.0014 -0.9962 -0.7833 -0.7775 -0.3319 -0.3276 0.1342 0.1404 0.7701 0.7767 1.3801 1.3900 1.4812 1.4948 1.7317 1.7382 2.2278 2.2356 2.2748 2.2767 2.4035 2.4043 3.5783 3.5783 k =-0.2313 0.2314 0.3272 ( 3427 PWs) bands (ev): -16.2120 -16.2118 -15.6022 -15.6017 -14.3016 -14.3016 -14.1863 -14.1852 -7.3739 -7.3738 -2.9706 -2.9687 -2.2919 -2.2912 -2.2668 -2.2645 -0.9725 -0.9662 -0.7928 -0.7864 -0.3762 -0.3717 0.1212 0.1284 0.8265 0.8322 1.4021 1.4044 1.4836 1.4901 1.7078 1.7115 2.2243 2.2474 2.2690 2.2843 2.4028 2.4037 3.5763 3.5763 k =-0.2234 0.2234 0.3159 ( 3427 PWs) bands (ev): -16.2348 -16.2346 -15.5766 -15.5761 -14.3011 -14.3010 -14.1862 -14.1851 -7.3693 -7.3693 -3.0203 -3.0183 -2.2702 -2.2677 -2.2521 -2.2512 -0.9469 -0.9393 -0.8019 -0.7948 -0.4203 -0.4157 0.1105 0.1186 0.8759 0.8805 1.3955 1.4020 1.5054 1.5075 1.6817 1.6828 2.2153 2.2391 2.2930 2.3104 2.4009 2.4018 3.5755 3.5755 k =-0.2154 0.2154 0.3046 ( 3427 PWs) bands (ev): -16.2575 -16.2573 -15.5505 -15.5499 -14.3005 -14.3005 -14.1867 -14.1856 -7.3639 -7.3638 -3.0699 -3.0679 -2.2724 -2.2697 -2.2119 -2.2111 -0.9255 -0.9166 -0.8104 -0.8027 -0.4635 -0.4586 0.1024 0.1115 0.9176 0.9212 1.3755 1.3861 1.5347 1.5404 1.6532 1.6544 2.2087 2.2321 2.3267 2.3445 2.3979 2.3988 3.5756 3.5757 k =-0.2074 0.2075 0.2934 ( 3423 PWs) bands (ev): -16.2799 -16.2798 -15.5240 -15.5234 -14.3001 -14.3001 -14.1876 -14.1865 -7.3576 -7.3576 -3.1191 -3.1171 -2.2735 -2.2707 -2.1721 -2.1712 -0.9096 -0.8995 -0.8185 -0.8102 -0.5046 -0.4993 0.0976 0.1076 0.9515 0.9538 1.3514 1.3637 1.5684 1.5755 1.6238 1.6268 2.2054 2.2287 2.3667 2.3847 2.3940 2.3947 3.5768 3.5768 k =-0.1994 0.1995 0.2821 ( 3423 PWs) bands (ev): -16.3020 -16.3019 -15.4972 -15.4965 -14.2996 -14.2996 -14.1891 -14.1879 -7.3506 -7.3505 -3.1675 -3.1655 -2.2736 -2.2706 -2.1331 -2.1321 -0.9006 -0.8893 -0.8259 -0.8171 -0.5423 -0.5367 0.0962 0.1070 0.9772 0.9785 1.3251 1.3382 1.5955 1.5999 1.6032 1.6108 2.2049 2.2280 2.3885 2.3896 2.4130 2.4315 3.5788 3.5789 k =-0.1915 0.1915 0.2708 ( 3425 PWs) bands (ev): -16.3237 -16.3236 -15.4701 -15.4695 -14.2992 -14.2992 -14.1910 -14.1899 -7.3428 -7.3427 -3.2149 -3.2129 -2.2727 -2.2696 -2.0954 -2.0942 -0.8995 -0.8875 -0.8326 -0.8235 -0.5750 -0.5694 0.0985 0.1100 0.9953 0.9955 1.2972 1.3107 1.5694 1.5747 1.6379 1.6457 2.2061 2.2292 2.3826 2.3838 2.4650 2.4832 3.5816 3.5817 k =-0.1835 0.1835 0.2595 ( 3429 PWs) bands (ev): -16.3450 -16.3449 -15.4430 -15.4424 -14.2988 -14.2988 -14.1935 -14.1924 -7.3343 -7.3343 -3.2610 -3.2590 -2.2710 -2.2677 -2.0596 -2.0582 -0.9069 -0.8947 -0.8386 -0.8293 -0.6017 -0.5964 0.1045 0.1165 1.0056 1.0062 1.2681 1.2818 1.5460 1.5519 1.6720 1.6799 2.2084 2.2313 2.3760 2.3774 2.5221 2.5399 3.5851 3.5853 k =-0.1755 0.1755 0.2482 ( 3429 PWs) bands (ev): -16.3657 -16.3656 -15.4159 -15.4152 -14.2984 -14.2984 -14.1964 -14.1953 -7.3253 -7.3252 -3.3056 -3.3037 -2.2684 -2.2650 -2.0262 -2.0247 -0.9222 -0.9103 -0.8439 -0.8345 -0.6224 -0.6176 0.1138 0.1262 1.0094 1.0106 1.2379 1.2517 1.5259 1.5319 1.7053 1.7132 2.2113 2.2339 2.3689 2.3704 2.5835 2.6006 3.5891 3.5893 k =-0.1675 0.1676 0.2369 ( 3433 PWs) bands (ev): -16.3858 -16.3857 -15.3889 -15.3882 -14.2981 -14.2981 -14.1998 -14.1987 -7.3157 -7.3156 -3.3485 -3.3466 -2.2650 -2.2616 -1.9960 -1.9942 -0.9439 -0.9325 -0.8484 -0.8389 -0.6378 -0.6339 0.1262 0.1388 1.0078 1.0095 1.2067 1.2205 1.5093 1.5152 1.7378 1.7456 2.2142 2.2364 2.3614 2.3630 2.6484 2.6646 3.5936 3.5938 k =-0.1596 0.1596 0.2257 ( 3437 PWs) bands (ev): -16.4052 -16.4051 -15.3620 -15.3613 -14.2978 -14.2978 -14.2037 -14.2026 -7.3056 -7.3055 -3.3896 -3.3878 -2.2611 -2.2575 -1.9697 -1.9677 -0.9694 -0.9586 -0.8522 -0.8425 -0.6496 -0.6465 0.1411 0.1537 1.0018 1.0038 1.1748 1.1884 1.4964 1.5018 1.7691 1.7768 2.2168 2.2385 2.3538 2.3555 2.7158 2.7312 3.5984 3.5987 k =-0.1516 0.1516 0.2144 ( 3437 PWs) bands (ev): -16.4240 -16.4239 -15.3354 -15.3347 -14.2975 -14.2975 -14.2080 -14.2069 -7.2951 -7.2950 -3.4287 -3.4269 -2.2565 -2.2529 -1.9479 -1.9457 -0.9962 -0.9860 -0.8551 -0.8453 -0.6593 -0.6568 0.1579 0.1702 0.9923 0.9944 1.1422 1.1557 1.4872 1.4920 1.7994 1.8070 2.2187 2.2400 2.3460 2.3480 2.7849 2.7994 3.6034 3.6037 k =-0.1436 0.1436 0.2031 ( 3445 PWs) bands (ev): -16.4420 -16.4419 -15.3092 -15.3085 -14.2973 -14.2972 -14.2127 -14.2116 -7.2844 -7.2843 -3.4657 -3.4640 -2.2515 -2.2478 -1.9315 -1.9290 -1.0221 -1.0124 -0.8571 -0.8472 -0.6677 -0.6658 0.1758 0.1877 0.9800 0.9822 1.1091 1.1223 1.4818 1.4858 1.8285 1.8359 2.2198 2.2406 2.3384 2.3405 2.8549 2.8684 3.6085 3.6088 k =-0.1356 0.1356 0.1918 ( 3449 PWs) bands (ev): -16.4593 -16.4592 -15.2834 -15.2827 -14.2970 -14.2970 -14.2177 -14.2167 -7.2735 -7.2734 -3.5006 -3.4990 -2.2460 -2.2424 -1.9210 -1.9183 -1.0453 -1.0359 -0.8583 -0.8483 -0.6754 -0.6739 0.1942 0.2056 0.9656 0.9678 1.0756 1.0886 1.4801 1.4833 1.8562 1.8635 2.2199 2.2402 2.3310 2.3334 2.9250 2.9376 3.6136 3.6138 k =-0.1276 0.1277 0.1805 ( 3449 PWs) bands (ev): -16.4757 -16.4756 -15.2581 -15.2574 -14.2968 -14.2968 -14.2231 -14.2221 -7.2624 -7.2623 -3.5332 -3.5317 -2.2403 -2.2367 -1.9168 -1.9141 -1.0645 -1.0554 -0.8586 -0.8486 -0.6826 -0.6813 0.2126 0.2233 0.9495 0.9517 1.0421 1.0548 1.4822 1.4845 1.8826 1.8898 2.2189 2.2385 2.3241 2.3266 2.9946 3.0063 3.6186 3.6188 k =-0.1197 0.1197 0.1692 ( 3441 PWs) bands (ev): -16.4913 -16.4912 -15.2335 -15.2328 -14.2966 -14.2966 -14.2288 -14.2277 -7.2514 -7.2513 -3.5635 -3.5620 -2.2343 -2.2307 -1.9191 -1.9163 -1.0790 -1.0703 -0.8581 -0.8481 -0.6892 -0.6880 0.2304 0.2404 0.9321 0.9343 1.0086 1.0209 1.4880 1.4895 1.9075 1.9145 2.2165 2.2356 2.3176 2.3203 3.0630 3.0739 3.6234 3.6237 k =-0.1117 0.1117 0.1580 ( 3443 PWs) bands (ev): -16.5060 -16.5060 -15.2097 -15.2090 -14.2964 -14.2964 -14.2346 -14.2336 -7.2405 -7.2404 -3.5915 -3.5901 -2.2282 -2.2247 -1.9275 -1.9247 -1.0887 -1.0804 -0.8567 -0.8469 -0.6951 -0.6940 0.2474 0.2566 0.9137 0.9159 0.9755 0.9873 1.4975 1.4981 1.9308 1.9377 2.2128 2.2312 2.3117 2.3146 3.1296 3.1398 3.6280 3.6282 k =-0.1037 0.1037 0.1467 ( 3427 PWs) bands (ev): -16.5198 -16.5198 -15.1867 -15.1860 -14.2963 -14.2963 -14.2406 -14.2397 -7.2298 -7.2297 -3.6171 -3.6158 -2.2222 -2.2187 -1.9414 -1.9387 -1.0940 -1.0861 -0.8546 -0.8450 -0.7001 -0.6990 0.2633 0.2716 0.8944 0.8967 0.9429 0.9543 1.5103 1.5105 1.9524 1.9592 2.2076 2.2254 2.3066 2.3096 3.1941 3.2034 3.6323 3.6326 k =-0.0957 0.0958 0.1354 ( 3431 PWs) bands (ev): -16.5327 -16.5327 -15.1647 -15.1640 -14.2961 -14.2961 -14.2467 -14.2458 -7.2194 -7.2193 -3.6404 -3.6392 -2.2161 -2.2128 -1.9598 -1.9573 -1.0956 -1.0881 -0.8518 -0.8424 -0.7041 -0.7030 0.2781 0.2855 0.8745 0.8768 0.9112 0.9220 1.5259 1.5269 1.9724 1.9789 2.2010 2.2182 2.3022 2.3053 3.2557 3.2643 3.6364 3.6366 k =-0.0878 0.0878 0.1241 ( 3437 PWs) bands (ev): -16.5447 -16.5446 -15.1437 -15.1431 -14.2960 -14.2960 -14.2529 -14.2520 -7.2095 -7.2094 -3.6614 -3.6602 -2.2103 -2.2071 -1.9817 -1.9793 -1.0942 -1.0873 -0.8484 -0.8394 -0.7068 -0.7057 0.2918 0.2982 0.8541 0.8564 0.8806 0.8908 1.5444 1.5462 1.9905 1.9968 2.1928 2.2094 2.2987 2.3018 3.3142 3.3221 3.6402 3.6403 k =-0.0798 0.0798 0.1128 ( 3429 PWs) bands (ev): -16.5556 -16.5556 -15.1240 -15.1234 -14.2959 -14.2959 -14.2589 -14.2581 -7.2000 -7.1999 -3.6801 -3.6790 -2.2046 -2.2016 -2.0057 -2.0036 -1.0909 -1.0845 -0.8445 -0.8359 -0.7082 -0.7071 0.3044 0.3099 0.8334 0.8355 0.8516 0.8610 1.5656 1.5681 2.0068 2.0128 2.1833 2.1991 2.2961 2.2991 3.3690 3.3762 3.6436 3.6437 k =-0.0718 0.0718 0.1015 ( 3433 PWs) bands (ev): -16.5656 -16.5656 -15.1056 -15.1050 -14.2958 -14.2958 -14.2648 -14.2641 -7.1911 -7.1911 -3.6966 -3.6956 -2.1992 -2.1965 -2.0309 -2.0290 -1.0864 -1.0806 -0.8402 -0.8322 -0.7083 -0.7072 0.3160 0.3207 0.8125 0.8143 0.8245 0.8329 1.5888 1.5920 2.0212 2.0269 2.1723 2.1875 2.2942 2.2972 3.4198 3.4264 3.6468 3.6468 k =-0.0638 0.0638 0.0903 ( 3437 PWs) bands (ev): -16.5746 -16.5746 -15.0887 -15.0881 -14.2958 -14.2957 -14.2705 -14.2698 -7.1830 -7.1829 -3.7109 -3.7100 -2.1942 -2.1917 -2.0561 -2.0545 -1.0815 -1.0763 -0.8357 -0.8283 -0.7073 -0.7062 0.3269 0.3307 0.7917 0.7925 0.8003 0.8069 1.6136 1.6172 2.0337 2.0391 2.1602 2.1745 2.2932 2.2961 3.4662 3.4721 3.6497 3.6497 k =-0.0558 0.0559 0.0790 ( 3445 PWs) bands (ev): -16.5826 -16.5826 -15.0733 -15.0728 -14.2957 -14.2957 -14.2758 -14.2752 -7.1756 -7.1755 -3.7232 -3.7224 -2.1897 -2.1874 -2.0805 -2.0791 -1.0767 -1.0721 -0.8312 -0.8244 -0.7052 -0.7042 0.3369 0.3401 0.7707 0.7712 0.7789 0.7834 1.6392 1.6433 2.0444 2.0493 2.1471 2.1605 2.2929 2.2956 3.5078 3.5130 3.6524 3.6526 k =-0.0479 0.0479 0.0677 ( 3451 PWs) bands (ev): -16.5895 -16.5895 -15.0597 -15.0593 -14.2956 -14.2956 -14.2807 -14.2801 -7.1690 -7.1690 -3.7336 -3.7329 -2.1856 -2.1836 -2.1031 -2.1019 -1.0723 -1.0684 -0.8267 -0.8207 -0.7024 -0.7015 0.3463 0.3487 0.7502 0.7516 0.7596 0.7626 1.6649 1.6692 2.0533 2.0578 2.1333 2.1458 2.2932 2.2956 3.5441 3.5487 3.6551 3.6554 k =-0.0399 0.0399 0.0564 ( 3455 PWs) bands (ev): -16.5954 -16.5954 -15.0479 -15.0475 -14.2956 -14.2956 -14.2850 -14.2845 -7.1634 -7.1633 -3.7421 -3.7415 -2.1820 -2.1803 -2.1234 -2.1224 -1.0685 -1.0652 -0.8225 -0.8174 -0.6992 -0.6985 0.3548 0.3567 0.7321 0.7336 0.7423 0.7444 1.6899 1.6943 2.0606 2.0647 2.1194 2.1307 2.2939 2.2959 3.5747 3.5786 3.6580 3.6584 k =-0.0319 0.0319 0.0451 ( 3457 PWs) bands (ev): -16.6002 -16.6002 -15.0381 -15.0378 -14.2956 -14.2956 -14.2886 -14.2883 -7.1586 -7.1586 -3.7489 -3.7484 -2.1791 -2.1777 -2.1407 -2.1399 -1.0653 -1.0627 -0.8187 -0.8145 -0.6959 -0.6954 0.3624 0.3638 0.7166 0.7179 0.7273 0.7289 1.7131 1.7174 2.0664 2.0699 2.1060 2.1160 2.2948 2.2965 3.5990 3.6022 3.6616 3.6619 k =-0.0239 0.0239 0.0338 ( 3463 PWs) bands (ev): -16.6039 -16.6039 -15.0303 -15.0301 -14.2956 -14.2956 -14.2916 -14.2913 -7.1549 -7.1549 -3.7541 -3.7537 -2.1767 -2.1757 -2.1545 -2.1540 -1.0629 -1.0609 -0.8155 -0.8122 -0.6930 -0.6926 0.3689 0.3698 0.7042 0.7050 0.7150 0.7163 1.7336 1.7373 2.0707 2.0738 2.0940 2.1025 2.2957 2.2970 3.6166 3.6190 3.6660 3.6662 k =-0.0160 0.0160 0.0226 ( 3479 PWs) bands (ev): -16.6066 -16.6066 -15.0246 -15.0245 -14.2957 -14.2956 -14.2936 -14.2935 -7.1523 -7.1522 -3.7577 -3.7574 -2.1752 -2.1745 -2.1644 -2.1641 -1.0611 -1.0598 -0.8129 -0.8107 -0.6906 -0.6903 0.3738 0.3744 0.6951 0.6955 0.7060 0.7069 1.7500 1.7528 2.0734 2.0761 2.0848 2.0914 2.2966 2.2975 3.6277 3.6292 3.6709 3.6710 k =-0.0080 0.0080 0.0113 ( 3479 PWs) bands (ev): -16.6082 -16.6082 -15.0212 -15.0211 -14.2958 -14.2958 -14.2947 -14.2947 -7.1506 -7.1506 -3.7598 -3.7597 -2.1748 -2.1746 -2.1698 -2.1697 -1.0599 -1.0593 -0.8111 -0.8099 -0.6891 -0.6889 0.3770 0.3773 0.6894 0.6896 0.7005 0.7011 1.7609 1.7624 2.0746 2.0759 2.0806 2.0840 2.2973 2.2977 3.6335 3.6342 3.6749 3.6749 k = 0.0000 0.0000 0.0000 ( 3479 PWs) bands (ev): -16.6088 -16.6088 -15.0201 -15.0201 -14.2960 -14.2960 -14.2950 -14.2950 -7.1501 -7.1501 -3.7604 -3.7604 -2.1752 -2.1752 -2.1709 -2.1709 -1.0593 -1.0593 -0.8101 -0.8101 -0.6885 -0.6885 0.3782 0.3782 0.6875 0.6875 0.6989 0.6989 1.7652 1.7652 2.0746 2.0746 2.0811 2.0811 2.2976 2.2976 3.6355 3.6355 3.6764 3.6764 k = 0.0000 0.0000 0.0000 ( 3479 PWs) bands (ev): -16.6088 -16.6088 -15.0201 -15.0201 -14.2960 -14.2960 -14.2950 -14.2950 -7.1501 -7.1501 -3.7604 -3.7604 -2.1752 -2.1752 -2.1709 -2.1709 -1.0593 -1.0593 -0.8101 -0.8101 -0.6885 -0.6885 0.3782 0.3782 0.6875 0.6875 0.6989 0.6989 1.7652 1.7652 2.0746 2.0746 2.0811 2.0811 2.2976 2.2976 3.6355 3.6355 3.6764 3.6764 k = 0.0114 0.0114 0.0000 ( 3479 PWs) bands (ev): -16.6084 -16.6084 -15.0205 -15.0205 -14.2960 -14.2960 -14.2950 -14.2950 -7.1503 -7.1503 -3.7597 -3.7597 -2.1748 -2.1748 -2.1706 -2.1706 -1.0588 -1.0588 -0.8097 -0.8097 -0.6905 -0.6905 0.3785 0.3785 0.6869 0.6869 0.6982 0.6982 1.7654 1.7654 2.0749 2.0749 2.0813 2.0813 2.2971 2.2971 3.6356 3.6356 3.6766 3.6766 k = 0.0227 0.0227 0.0000 ( 3479 PWs) bands (ev): -16.6073 -16.6073 -15.0219 -15.0219 -14.2961 -14.2961 -14.2951 -14.2951 -7.1508 -7.1508 -3.7575 -3.7575 -2.1737 -2.1737 -2.1694 -2.1694 -1.0574 -1.0574 -0.8085 -0.8085 -0.6963 -0.6963 0.3796 0.3796 0.6849 0.6849 0.6963 0.6963 1.7658 1.7658 2.0755 2.0755 2.0819 2.0819 2.2956 2.2956 3.6361 3.6361 3.6770 3.6770 k = 0.0341 0.0341 0.0000 ( 3463 PWs) bands (ev): -16.6055 -16.6055 -15.0242 -15.0242 -14.2963 -14.2963 -14.2953 -14.2953 -7.1516 -7.1516 -3.7539 -3.7539 -2.1718 -2.1718 -2.1676 -2.1676 -1.0551 -1.0551 -0.8065 -0.8065 -0.7058 -0.7058 0.3812 0.3812 0.6817 0.6817 0.6930 0.6930 1.7666 1.7666 2.0767 2.0767 2.0831 2.0831 2.2931 2.2931 3.6368 3.6368 3.6778 3.6778 k = 0.0455 0.0454 0.0000 ( 3463 PWs) bands (ev): -16.6029 -16.6029 -15.0275 -15.0275 -14.2965 -14.2965 -14.2955 -14.2955 -7.1528 -7.1528 -3.7489 -3.7489 -2.1692 -2.1692 -2.1649 -2.1649 -1.0521 -1.0521 -0.8038 -0.8038 -0.7188 -0.7188 0.3834 0.3834 0.6771 0.6771 0.6884 0.6884 1.7677 1.7677 2.0782 2.0782 2.0846 2.0846 2.2896 2.2896 3.6378 3.6378 3.6788 3.6788 k = 0.0568 0.0568 0.0000 ( 3447 PWs) bands (ev): -16.5996 -16.5996 -15.0316 -15.0316 -14.2967 -14.2967 -14.2957 -14.2957 -7.1543 -7.1543 -3.7425 -3.7425 -2.1658 -2.1658 -2.1616 -2.1615 -1.0487 -1.0487 -0.8003 -0.8003 -0.7349 -0.7349 0.3861 0.3861 0.6713 0.6713 0.6825 0.6825 1.7691 1.7691 2.0802 2.0802 2.0865 2.0865 2.2852 2.2852 3.6391 3.6391 3.6801 3.6801 k = 0.0682 0.0682 0.0000 ( 3439 PWs) bands (ev): -16.5956 -16.5956 -15.0367 -15.0367 -14.2971 -14.2971 -14.2961 -14.2961 -7.1561 -7.1561 -3.7347 -3.7347 -2.1617 -2.1617 -2.1575 -2.1574 -1.0451 -1.0451 -0.7961 -0.7961 -0.7535 -0.7534 0.3891 0.3891 0.6643 0.6643 0.6753 0.6753 1.7710 1.7710 2.0825 2.0825 2.0889 2.0889 2.2798 2.2798 3.6407 3.6407 3.6817 3.6817 k = 0.0795 0.0795 0.0000 ( 3439 PWs) bands (ev): -16.5909 -16.5909 -15.0426 -15.0426 -14.2974 -14.2974 -14.2964 -14.2964 -7.1582 -7.1582 -3.7255 -3.7255 -2.1568 -2.1568 -2.1526 -2.1526 -1.0419 -1.0419 -0.7914 -0.7913 -0.7737 -0.7736 0.3923 0.3923 0.6560 0.6560 0.6669 0.6669 1.7733 1.7733 2.0853 2.0853 2.0916 2.0916 2.2734 2.2734 3.6426 3.6426 3.6836 3.6836 k = 0.0909 0.0909 0.0000 ( 3435 PWs) bands (ev): -16.5855 -16.5855 -15.0494 -15.0494 -14.2979 -14.2979 -14.2969 -14.2969 -7.1606 -7.1606 -3.7150 -3.7150 -2.1512 -2.1512 -2.1471 -2.1470 -1.0401 -1.0401 -0.7959 -0.7958 -0.7847 -0.7846 0.3956 0.3956 0.6464 0.6464 0.6573 0.6573 1.7761 1.7761 2.0883 2.0884 2.0946 2.0946 2.2661 2.2661 3.6447 3.6447 3.6857 3.6857 k = 0.1023 0.1022 0.0000 ( 3435 PWs) bands (ev): -16.5794 -16.5794 -15.0570 -15.0570 -14.2984 -14.2984 -14.2974 -14.2974 -7.1632 -7.1632 -3.7032 -3.7032 -2.1449 -2.1449 -2.1408 -2.1408 -1.0408 -1.0408 -0.8158 -0.8158 -0.7787 -0.7786 0.3988 0.3988 0.6358 0.6358 0.6464 0.6465 1.7795 1.7795 2.0918 2.0918 2.0980 2.0980 2.2580 2.2580 3.6471 3.6471 3.6881 3.6881 k = 0.1136 0.1136 0.0000 ( 3431 PWs) bands (ev): -16.5727 -16.5727 -15.0655 -15.0655 -14.2989 -14.2989 -14.2979 -14.2979 -7.1661 -7.1661 -3.6901 -3.6901 -2.1380 -2.1379 -2.1338 -2.1338 -1.0458 -1.0458 -0.8335 -0.8335 -0.7716 -0.7716 0.4019 0.4019 0.6239 0.6239 0.6345 0.6345 1.7834 1.7834 2.0955 2.0955 2.1016 2.1016 2.2489 2.2489 3.6497 3.6497 3.6908 3.6908 k = 0.1250 0.1250 0.0000 ( 3439 PWs) bands (ev): -16.5652 -16.5652 -15.0748 -15.0748 -14.2995 -14.2995 -14.2985 -14.2985 -7.1692 -7.1692 -3.6759 -3.6759 -2.1303 -2.1303 -2.1262 -2.1262 -1.0569 -1.0569 -0.8466 -0.8466 -0.7639 -0.7638 0.4048 0.4048 0.6110 0.6110 0.6214 0.6214 1.7879 1.7879 2.0994 2.0994 2.1055 2.1055 2.2391 2.2391 3.6526 3.6526 3.6937 3.6937 k = 0.1364 0.1363 0.0000 ( 3447 PWs) bands (ev): -16.5572 -16.5572 -15.0849 -15.0849 -14.3001 -14.3001 -14.2991 -14.2991 -7.1725 -7.1725 -3.6605 -3.6605 -2.1219 -2.1219 -2.1179 -2.1178 -1.0753 -1.0753 -0.8536 -0.8536 -0.7555 -0.7554 0.4073 0.4073 0.5970 0.5970 0.6072 0.6072 1.7931 1.7931 2.1036 2.1036 2.1096 2.1096 2.2284 2.2284 3.6557 3.6557 3.6968 3.6968 k = 0.1477 0.1477 0.0000 ( 3451 PWs) bands (ev): -16.5484 -16.5484 -15.0957 -15.0957 -14.3008 -14.3007 -14.2998 -14.2998 -7.1760 -7.1760 -3.6439 -3.6439 -2.1130 -2.1129 -2.1089 -2.1089 -1.1009 -1.1009 -0.8544 -0.8544 -0.7465 -0.7464 0.4093 0.4093 0.5820 0.5820 0.5920 0.5920 1.7990 1.7990 2.1080 2.1080 2.1140 2.1140 2.2171 2.2171 3.6590 3.6590 3.7001 3.7001 k = 0.1591 0.1591 0.0000 ( 3455 PWs) bands (ev): -16.5391 -16.5391 -15.1073 -15.1073 -14.3015 -14.3014 -14.3005 -14.3005 -7.1797 -7.1797 -3.6264 -3.6264 -2.1033 -2.1033 -2.0993 -2.0993 -1.1326 -1.1326 -0.8501 -0.8501 -0.7369 -0.7369 0.4110 0.4110 0.5660 0.5660 0.5758 0.5758 1.8056 1.8056 2.1125 2.1126 2.1184 2.1185 2.2050 2.2050 3.6625 3.6625 3.7036 3.7036 k = 0.1705 0.1704 0.0000 ( 3455 PWs) bands (ev): -16.5292 -16.5292 -15.1195 -15.1195 -14.3022 -14.3022 -14.3012 -14.3012 -7.1834 -7.1834 -3.6078 -3.6078 -2.0931 -2.0931 -2.0892 -2.0891 -1.1688 -1.1688 -0.8419 -0.8419 -0.7267 -0.7267 0.4121 0.4121 0.5491 0.5492 0.5588 0.5588 1.8130 1.8130 2.1172 2.1172 2.1230 2.1231 2.1923 2.1923 3.6662 3.6662 3.7073 3.7073 k = 0.1818 0.1818 0.0000 ( 3439 PWs) bands (ev): -16.5187 -16.5187 -15.1324 -15.1324 -14.3029 -14.3029 -14.3020 -14.3019 -7.1873 -7.1873 -3.5884 -3.5884 -2.0823 -2.0823 -2.0784 -2.0784 -1.2084 -1.2084 -0.8309 -0.8309 -0.7161 -0.7161 0.4128 0.4128 0.5314 0.5315 0.5408 0.5408 1.8210 1.8210 2.1220 2.1220 2.1278 2.1278 2.1790 2.1790 3.6700 3.6700 3.7111 3.7111 k = 0.1932 0.1931 0.0000 ( 3447 PWs) bands (ev): -16.5077 -16.5077 -15.1459 -15.1459 -14.3037 -14.3037 -14.3027 -14.3027 -7.1913 -7.1913 -3.5680 -3.5680 -2.0710 -2.0710 -2.0671 -2.0671 -1.2504 -1.2504 -0.8180 -0.8180 -0.7050 -0.7050 0.4129 0.4129 0.5130 0.5130 0.5221 0.5221 1.8298 1.8298 2.1268 2.1268 2.1326 2.1326 2.1653 2.1653 3.6740 3.6740 3.7151 3.7151 k = 0.2045 0.2045 0.0000 ( 3451 PWs) bands (ev): -16.4961 -16.4961 -15.1600 -15.1600 -14.3045 -14.3045 -14.3035 -14.3035 -7.1954 -7.1954 -3.5470 -3.5470 -2.0592 -2.0591 -2.0553 -2.0553 -1.2940 -1.2940 -0.8039 -0.8039 -0.6936 -0.6935 0.4126 0.4126 0.4938 0.4938 0.5027 0.5027 1.8393 1.8393 2.1313 2.1313 2.1374 2.1374 2.1513 2.1513 3.6780 3.6780 3.7192 3.7192 k = 0.2159 0.2159 0.0000 ( 3447 PWs) bands (ev): -16.4841 -16.4841 -15.1746 -15.1746 -14.3054 -14.3053 -14.3044 -14.3044 -7.1994 -7.1994 -3.5252 -3.5252 -2.0469 -2.0468 -2.0431 -2.0430 -1.3386 -1.3386 -0.7889 -0.7889 -0.6817 -0.6817 0.4118 0.4118 0.4740 0.4740 0.4826 0.4826 1.8494 1.8494 2.1324 2.1324 2.1403 2.1403 2.1422 2.1423 3.6822 3.6822 3.7234 3.7234 k = 0.2273 0.2272 0.0000 ( 3447 PWs) bands (ev): -16.4716 -16.4716 -15.1897 -15.1897 -14.3062 -14.3062 -14.3052 -14.3052 -7.2035 -7.2035 -3.5028 -3.5028 -2.0341 -2.0341 -2.0304 -2.0304 -1.3840 -1.3840 -0.7734 -0.7733 -0.6695 -0.6695 0.4106 0.4106 0.4536 0.4536 0.4620 0.4620 1.8602 1.8602 2.1198 2.1198 2.1427 2.1427 2.1470 2.1470 3.6864 3.6864 3.7276 3.7276 k = 0.2386 0.2386 0.0000 ( 3447 PWs) bands (ev): -16.4587 -16.4587 -15.2053 -15.2053 -14.3070 -14.3070 -14.3061 -14.3060 -7.2076 -7.2076 -3.4800 -3.4800 -2.0210 -2.0210 -2.0173 -2.0173 -1.4296 -1.4296 -0.7576 -0.7576 -0.6571 -0.6571 0.4088 0.4088 0.4329 0.4329 0.4410 0.4411 1.8715 1.8715 2.1047 2.1047 2.1473 2.1473 2.1518 2.1518 3.6907 3.6907 3.7319 3.7319 k = 0.2500 0.2499 0.0000 ( 3479 PWs) bands (ev): -16.4454 -16.4454 -15.2212 -15.2212 -14.3079 -14.3079 -14.3069 -14.3069 -7.2116 -7.2116 -3.4567 -3.4567 -2.0076 -2.0075 -2.0039 -2.0039 -1.4752 -1.4752 -0.7419 -0.7419 -0.6445 -0.6444 0.4052 0.4052 0.4127 0.4128 0.4202 0.4203 1.8834 1.8834 2.0891 2.0891 2.1520 2.1520 2.1564 2.1565 3.6950 3.6950 3.7362 3.7362 k = 0.2614 0.2613 0.0000 ( 3431 PWs) bands (ev): -16.4317 -16.4317 -15.2375 -15.2375 -14.3087 -14.3087 -14.3077 -14.3077 -7.2156 -7.2156 -3.4331 -3.4331 -1.9938 -1.9938 -1.9903 -1.9902 -1.5205 -1.5205 -0.7264 -0.7264 -0.6317 -0.6316 0.3890 0.3890 0.3961 0.3962 0.4080 0.4080 1.8957 1.8957 2.0734 2.0734 2.1567 2.1568 2.1611 2.1611 3.6993 3.6993 3.7406 3.7406 k = 0.2727 0.2727 0.0000 ( 3431 PWs) bands (ev): -16.4178 -16.4178 -15.2540 -15.2540 -14.3096 -14.3096 -14.3086 -14.3086 -7.2196 -7.2196 -3.4092 -3.4092 -1.9799 -1.9799 -1.9764 -1.9763 -1.5653 -1.5653 -0.7112 -0.7112 -0.6188 -0.6188 0.3676 0.3676 0.3747 0.3748 0.4050 0.4050 1.9083 1.9083 2.0575 2.0575 2.1614 2.1614 2.1656 2.1656 3.7036 3.7036 3.7448 3.7448 k = 0.2841 0.2840 0.0000 ( 3431 PWs) bands (ev): -16.4037 -16.4037 -15.2708 -15.2708 -14.3104 -14.3104 -14.3094 -14.3094 -7.2234 -7.2234 -3.3853 -3.3853 -1.9658 -1.9658 -1.9623 -1.9623 -1.6094 -1.6094 -0.6966 -0.6966 -0.6059 -0.6059 0.3459 0.3459 0.3528 0.3528 0.4027 0.4027 1.9212 1.9212 2.0416 2.0416 2.1659 2.1659 2.1699 2.1699 3.7078 3.7078 3.7491 3.7491 k = 0.2955 0.2954 0.0000 ( 3435 PWs) bands (ev): -16.3893 -16.3893 -15.2877 -15.2877 -14.3112 -14.3112 -14.3102 -14.3102 -7.2271 -7.2271 -3.3613 -3.3613 -1.9516 -1.9516 -1.9482 -1.9482 -1.6525 -1.6525 -0.6827 -0.6827 -0.5931 -0.5931 0.3241 0.3241 0.3307 0.3308 0.4007 0.4007 1.9343 1.9343 2.0259 2.0259 2.1703 2.1703 2.1741 2.1742 3.7120 3.7120 3.7532 3.7532 k = 0.3068 0.3067 0.0000 ( 3435 PWs) bands (ev): -16.3748 -16.3748 -15.3046 -15.3046 -14.3120 -14.3120 -14.3111 -14.3110 -7.2307 -7.2307 -3.3375 -3.3375 -1.9374 -1.9374 -1.9341 -1.9340 -1.6945 -1.6945 -0.6696 -0.6695 -0.5804 -0.5804 0.3024 0.3025 0.3088 0.3088 0.3989 0.3989 1.9474 1.9474 2.0103 2.0103 2.1745 2.1745 2.1782 2.1782 3.7160 3.7160 3.7572 3.7572 k = 0.3182 0.3181 0.0000 ( 3435 PWs) bands (ev): -16.3603 -16.3603 -15.3216 -15.3216 -14.3128 -14.3128 -14.3118 -14.3118 -7.2342 -7.2342 -3.3140 -3.3140 -1.9233 -1.9233 -1.9200 -1.9200 -1.7351 -1.7351 -0.6573 -0.6573 -0.5679 -0.5679 0.2810 0.2811 0.2871 0.2871 0.3972 0.3973 1.9605 1.9605 1.9950 1.9950 2.1786 2.1786 2.1821 2.1821 3.7199 3.7199 3.7612 3.7612 k = 0.3295 0.3295 0.0000 ( 3423 PWs) bands (ev): -16.3458 -16.3458 -15.3384 -15.3384 -14.3136 -14.3136 -14.3126 -14.3126 -7.2375 -7.2375 -3.2907 -3.2907 -1.9093 -1.9093 -1.9061 -1.9061 -1.7744 -1.7744 -0.6459 -0.6459 -0.5556 -0.5556 0.2600 0.2601 0.2658 0.2658 0.3959 0.3959 1.9732 1.9732 1.9803 1.9803 2.1825 2.1825 2.1858 2.1858 3.7237 3.7237 3.7650 3.7650 k = 0.3409 0.3408 0.0000 ( 3423 PWs) bands (ev): -16.3314 -16.3314 -15.3550 -15.3550 -14.3143 -14.3143 -14.3133 -14.3133 -7.2406 -7.2406 -3.2680 -3.2680 -1.8956 -1.8956 -1.8925 -1.8924 -1.8119 -1.8119 -0.6355 -0.6355 -0.5437 -0.5437 0.2395 0.2395 0.2449 0.2450 0.3948 0.3948 1.9652 1.9653 1.9864 1.9864 2.1862 2.1862 2.1893 2.1893 3.7273 3.7273 3.7686 3.7686 k = 0.3523 0.3522 0.0000 ( 3423 PWs) bands (ev): -16.3171 -16.3171 -15.3714 -15.3714 -14.3150 -14.3150 -14.3140 -14.3140 -7.2436 -7.2436 -3.2459 -3.2459 -1.8822 -1.8822 -1.8793 -1.8792 -1.8477 -1.8477 -0.6262 -0.6262 -0.5322 -0.5322 0.2196 0.2196 0.2247 0.2248 0.3940 0.3940 1.9513 1.9513 1.9987 1.9987 2.1896 2.1897 2.1926 2.1926 3.7308 3.7308 3.7720 3.7720 k = 0.3636 0.3636 0.0000 ( 3427 PWs) bands (ev): -16.3032 -16.3032 -15.3873 -15.3873 -14.3156 -14.3156 -14.3147 -14.3147 -7.2464 -7.2464 -3.2246 -3.2246 -1.8821 -1.8821 -1.8693 -1.8692 -1.8658 -1.8658 -0.6178 -0.6178 -0.5212 -0.5212 0.2005 0.2005 0.2053 0.2053 0.3935 0.3935 1.9379 1.9379 2.0106 2.0106 2.1929 2.1929 2.1957 2.1957 3.7340 3.7340 3.7753 3.7753 k = 0.3750 0.3749 0.0000 ( 3423 PWs) bands (ev): -16.2897 -16.2897 -15.4028 -15.4028 -14.3163 -14.3163 -14.3153 -14.3153 -7.2490 -7.2490 -3.2042 -3.2042 -1.9137 -1.9137 -1.8569 -1.8568 -1.8537 -1.8537 -0.6105 -0.6105 -0.5108 -0.5108 0.1823 0.1823 0.1868 0.1868 0.3933 0.3933 1.9251 1.9251 2.0220 2.0220 2.1960 2.1960 2.1985 2.1985 3.7371 3.7371 3.7783 3.7783 k = 0.3864 0.3863 0.0000 ( 3415 PWs) bands (ev): -16.2766 -16.2766 -15.4176 -15.4176 -14.3168 -14.3168 -14.3159 -14.3159 -7.2514 -7.2514 -3.1849 -3.1849 -1.9434 -1.9434 -1.8451 -1.8450 -1.8420 -1.8420 -0.6041 -0.6041 -0.5010 -0.5009 0.1651 0.1651 0.1693 0.1693 0.3934 0.3934 1.9132 1.9132 2.0327 2.0327 2.1988 2.1988 2.2012 2.2012 3.7399 3.7399 3.7811 3.7811 k = 0.3977 0.3976 0.0000 ( 3411 PWs) bands (ev): -16.2642 -16.2642 -15.4316 -15.4316 -14.3174 -14.3174 -14.3164 -14.3164 -7.2535 -7.2535 -3.1668 -3.1668 -1.9708 -1.9708 -1.8340 -1.8340 -1.8310 -1.8310 -0.5986 -0.5986 -0.4918 -0.4918 0.1490 0.1491 0.1530 0.1530 0.3937 0.3937 1.9021 1.9021 2.0427 2.0428 2.2014 2.2014 2.2036 2.2036 3.7425 3.7425 3.7837 3.7837 k = 0.4091 0.4090 0.0000 ( 3419 PWs) bands (ev): -16.2526 -16.2526 -15.4447 -15.4447 -14.3179 -14.3178 -14.3169 -14.3169 -7.2555 -7.2555 -3.1500 -3.1500 -1.9958 -1.9958 -1.8238 -1.8238 -1.8209 -1.8208 -0.5940 -0.5940 -0.4835 -0.4834 0.1343 0.1343 0.1379 0.1379 0.3942 0.3942 1.8920 1.8920 2.0519 2.0519 2.2037 2.2037 2.2057 2.2057 3.7448 3.7448 3.7860 3.7860 k = 0.4205 0.4204 0.0000 ( 3419 PWs) bands (ev): -16.2418 -16.2418 -15.4567 -15.4567 -14.3183 -14.3183 -14.3173 -14.3173 -7.2572 -7.2572 -3.1347 -3.1347 -2.0182 -2.0182 -1.8145 -1.8145 -1.8116 -1.8116 -0.5902 -0.5902 -0.4759 -0.4759 0.1210 0.1210 0.1243 0.1243 0.3948 0.3948 1.8828 1.8828 2.0602 2.0602 2.2058 2.2058 2.2076 2.2076 3.7469 3.7469 3.7881 3.7881 k = 0.4318 0.4317 0.0000 ( 3418 PWs) bands (ev): -16.2321 -16.2321 -15.4676 -15.4676 -14.3187 -14.3187 -14.3177 -14.3177 -7.2588 -7.2588 -3.1211 -3.1211 -2.0379 -2.0379 -1.8062 -1.8062 -1.8034 -1.8034 -0.5871 -0.5871 -0.4692 -0.4692 0.1092 0.1092 0.1122 0.1123 0.3955 0.3955 1.8747 1.8747 2.0676 2.0676 2.2076 2.2076 2.2093 2.2093 3.7487 3.7487 3.7899 3.7899 k = 0.4432 0.4431 0.0000 ( 3410 PWs) bands (ev): -16.2236 -16.2236 -15.4771 -15.4771 -14.3190 -14.3190 -14.3180 -14.3180 -7.2600 -7.2600 -3.1094 -3.1094 -2.0548 -2.0548 -1.7991 -1.7990 -1.7963 -1.7963 -0.5846 -0.5846 -0.4635 -0.4635 0.0990 0.0990 0.1018 0.1018 0.3962 0.3962 1.8678 1.8678 2.0739 2.0739 2.2092 2.2092 2.2107 2.2107 3.7503 3.7503 3.7915 3.7915 k = 0.4545 0.4544 0.0000 ( 3418 PWs) bands (ev): -16.2164 -16.2164 -15.4850 -15.4850 -14.3193 -14.3193 -14.3183 -14.3183 -7.2611 -7.2611 -3.0995 -3.0995 -2.0688 -2.0688 -1.7931 -1.7931 -1.7903 -1.7903 -0.5827 -0.5827 -0.4587 -0.4587 0.0906 0.0906 0.0931 0.0931 0.3969 0.3969 1.8621 1.8621 2.0791 2.0791 2.2105 2.2105 2.2118 2.2119 3.7516 3.7516 3.7928 3.7928 k = 0.4659 0.4658 0.0000 ( 3406 PWs) bands (ev): -16.2107 -16.2107 -15.4914 -15.4914 -14.3195 -14.3195 -14.3185 -14.3185 -7.2619 -7.2619 -3.0917 -3.0917 -2.0798 -2.0798 -1.7884 -1.7884 -1.7856 -1.7856 -0.5813 -0.5813 -0.4550 -0.4550 0.0839 0.0839 0.0863 0.0863 0.3975 0.3975 1.8575 1.8575 2.0832 2.0832 2.2115 2.2115 2.2128 2.2128 3.7526 3.7526 3.7938 3.7938 k = 0.4773 0.4772 0.0000 ( 3398 PWs) bands (ev): -16.2065 -16.2065 -15.4960 -15.4960 -14.3196 -14.3196 -14.3187 -14.3186 -7.2625 -7.2625 -3.0860 -3.0860 -2.0877 -2.0877 -1.7850 -1.7849 -1.7822 -1.7822 -0.5803 -0.5803 -0.4523 -0.4523 0.0791 0.0791 0.0813 0.0814 0.3979 0.3979 1.8543 1.8543 2.0862 2.0862 2.2122 2.2122 2.2134 2.2134 3.7533 3.7533 3.7945 3.7945 k = 0.4886 0.4885 0.0000 ( 3378 PWs) bands (ev): -16.2040 -16.2040 -15.4988 -15.4988 -14.3197 -14.3197 -14.3187 -14.3187 -7.2629 -7.2629 -3.0826 -3.0826 -2.0925 -2.0925 -1.7829 -1.7829 -1.7802 -1.7802 -0.5797 -0.5797 -0.4507 -0.4507 0.0763 0.0763 0.0784 0.0784 0.3982 0.3982 1.8523 1.8523 2.0880 2.0880 2.2126 2.2126 2.2138 2.2138 3.7537 3.7537 3.7949 3.7949 k = 0.5000 0.4999 0.0000 ( 3378 PWs) bands (ev): -16.2031 -16.2031 -15.4998 -15.4998 -14.3197 -14.3197 -14.3188 -14.3188 -7.2630 -7.2630 -3.0815 -3.0815 -2.0941 -2.0941 -1.7822 -1.7822 -1.7795 -1.7795 -0.5796 -0.5796 -0.4501 -0.4501 0.0753 0.0753 0.0774 0.0774 0.3983 0.3983 1.8517 1.8517 2.0886 2.0886 2.2128 2.2128 2.2139 2.2139 3.7539 3.7539 3.7951 3.7951 k = 0.5000 0.4999 0.0000 ( 3378 PWs) bands (ev): -16.2031 -16.2031 -15.4998 -15.4998 -14.3197 -14.3197 -14.3188 -14.3188 -7.2630 -7.2630 -3.0815 -3.0815 -2.0941 -2.0941 -1.7822 -1.7822 -1.7795 -1.7795 -0.5796 -0.5796 -0.4501 -0.4501 0.0753 0.0753 0.0774 0.0774 0.3983 0.3983 1.8517 1.8517 2.0886 2.0886 2.2128 2.2128 2.2139 2.2139 3.7539 3.7539 3.7951 3.7951 k = 0.4922 0.5077 0.0111 ( 3378 PWs) bands (ev): -16.2026 -16.2026 -15.5006 -15.5006 -14.3196 -14.3196 -14.3186 -14.3186 -7.2633 -7.2633 -3.0814 -3.0813 -2.0960 -2.0960 -1.7825 -1.7822 -1.7753 -1.7751 -0.5835 -0.5822 -0.4525 -0.4502 0.0771 0.0777 0.0804 0.0812 0.3979 0.3984 1.8509 1.8516 2.0863 2.0892 2.2121 2.2128 2.2137 2.2148 3.7522 3.7530 3.7938 3.7939 k = 0.4844 0.5155 0.0221 ( 3390 PWs) bands (ev): -16.2012 -16.2012 -15.5031 -15.5030 -14.3193 -14.3193 -14.3179 -14.3178 -7.2642 -7.2642 -3.0811 -3.0810 -2.1013 -2.1013 -1.7861 -1.7856 -1.7601 -1.7597 -0.5937 -0.5911 -0.4573 -0.4528 0.0830 0.0856 0.0885 0.0915 0.3970 0.3980 1.8493 1.8507 2.0825 2.0883 2.2102 2.2127 2.2146 2.2156 3.7478 3.7494 3.7903 3.7906 k = 0.4766 0.5233 0.0332 ( 3406 PWs) bands (ev): -16.1988 -16.1987 -15.5071 -15.5071 -14.3191 -14.3191 -14.3165 -14.3163 -7.2657 -7.2657 -3.0805 -3.0803 -2.1089 -2.1089 -1.7923 -1.7916 -1.7359 -1.7353 -0.6095 -0.6058 -0.4641 -0.4577 0.0929 0.0989 0.1010 0.1076 0.3956 0.3971 1.8468 1.8489 2.0772 2.0857 2.2077 2.2122 2.2161 2.2167 3.7397 3.7422 3.7855 3.7861 k = 0.4687 0.5312 0.0442 ( 3400 PWs) bands (ev): -16.1955 -16.1954 -15.5127 -15.5127 -14.3189 -14.3189 -14.3144 -14.3142 -7.2679 -7.2678 -3.0795 -3.0792 -2.1176 -2.1176 -1.8009 -1.7999 -1.7043 -1.7036 -0.6298 -0.6253 -0.4725 -0.4645 0.1060 0.1148 0.1194 0.1288 0.3939 0.3959 1.8435 1.8463 2.0705 2.0815 2.2047 2.2110 2.2182 2.2186 3.7272 3.7306 3.7803 3.7811 k = 0.4609 0.5390 0.0553 ( 3404 PWs) bands (ev): -16.1912 -16.1911 -15.5199 -15.5199 -14.3187 -14.3187 -14.3118 -14.3116 -7.2705 -7.2705 -3.0779 -3.0776 -2.1263 -2.1263 -1.8115 -1.8104 -1.6670 -1.6661 -0.6534 -0.6483 -0.4821 -0.4729 0.1214 0.1320 0.1434 0.1546 0.3919 0.3943 1.8394 1.8428 2.0625 2.0758 2.2012 2.2090 2.2209 2.2211 3.7097 3.7139 3.7754 3.7763 k = 0.4531 0.5468 0.0663 ( 3404 PWs) bands (ev): -16.1860 -16.1858 -15.5285 -15.5285 -14.3184 -14.3184 -14.3086 -14.3083 -7.2738 -7.2737 -3.0757 -3.0753 -2.1344 -2.1344 -1.8242 -1.8229 -1.6255 -1.6243 -0.6790 -0.6736 -0.4925 -0.4824 0.1380 0.1501 0.1718 0.1845 0.3896 0.3924 1.8346 1.8386 2.0533 2.0688 2.1972 2.2062 2.2241 2.2242 3.6873 3.6920 3.7708 3.7717 k = 0.4453 0.5546 0.0774 ( 3396 PWs) bands (ev): -16.1799 -16.1797 -15.5386 -15.5386 -14.3181 -14.3181 -14.3050 -14.3046 -7.2775 -7.2774 -3.0726 -3.0722 -2.1416 -2.1416 -1.8386 -1.8372 -1.5809 -1.5795 -0.7052 -0.6996 -0.5034 -0.4928 0.1550 0.1683 0.2041 0.2178 0.3870 0.3902 1.8289 1.8336 2.0431 2.0605 2.1929 2.2028 2.2279 2.2279 3.6602 3.6654 3.7664 3.7672 k = 0.4375 0.5624 0.0884 ( 3398 PWs) bands (ev): -16.1730 -16.1727 -15.5500 -15.5500 -14.3177 -14.3177 -14.3009 -14.3005 -7.2818 -7.2817 -3.0684 -3.0680 -2.1477 -2.1476 -1.8547 -1.8532 -1.5347 -1.5330 -0.7303 -0.7248 -0.5146 -0.5037 0.1715 0.1857 0.2396 0.2541 0.3845 0.3879 1.8225 1.8279 2.0321 2.0511 2.1881 2.1988 2.2323 2.2323 3.6286 3.6344 3.7619 3.7625 k = 0.4297 0.5702 0.0995 ( 3402 PWs) bands (ev): -16.1652 -16.1649 -15.5626 -15.5626 -14.3173 -14.3173 -14.2964 -14.2959 -7.2865 -7.2863 -3.0631 -3.0626 -2.1526 -2.1526 -1.8721 -1.8705 -1.4886 -1.4864 -0.7524 -0.7472 -0.5259 -0.5150 0.1867 0.2015 0.2779 0.2930 0.3821 0.3856 1.8154 1.8214 2.0203 2.0407 2.1831 2.1944 2.2372 2.2373 3.5928 3.5991 3.7570 3.7576 k = 0.4218 0.5781 0.1105 ( 3410 PWs) bands (ev): -16.1565 -16.1562 -15.5764 -15.5764 -14.3169 -14.3169 -14.2915 -14.2910 -7.2916 -7.2914 -3.0564 -3.0559 -2.1568 -2.1566 -1.8906 -1.8891 -1.4444 -1.4416 -0.7694 -0.7647 -0.5372 -0.5264 0.1997 0.2149 0.3185 0.3341 0.3801 0.3835 1.8077 1.8142 2.0080 2.0297 2.1779 2.1895 2.2427 2.2427 3.5531 3.5600 3.7519 3.7524 k = 0.4140 0.5859 0.1216 ( 3412 PWs) bands (ev): -16.1471 -16.1468 -15.5913 -15.5913 -14.3164 -14.3164 -14.2863 -14.2858 -7.2970 -7.2969 -3.0481 -3.0476 -2.1603 -2.1602 -1.9101 -1.9086 -1.4043 -1.4009 -0.7787 -0.7747 -0.5484 -0.5379 0.2101 0.2252 0.3607 0.3769 0.3791 0.3819 1.7992 1.8064 1.9954 2.0180 2.1725 2.1843 2.2487 2.2488 3.5097 3.5171 3.7463 3.7467 k = 0.4062 0.5937 0.1327 ( 3420 PWs) bands (ev): -16.1371 -16.1367 -15.6070 -15.6070 -14.3159 -14.3159 -14.2809 -14.2804 -7.3028 -7.3026 -3.0382 -3.0376 -2.1638 -2.1635 -1.9303 -1.9288 -1.3708 -1.3667 -0.7775 -0.7742 -0.5595 -0.5494 0.2172 0.2318 0.3774 0.3804 0.4060 0.4216 1.7902 1.7979 1.9825 2.0059 2.1671 2.1789 2.2552 2.2553 3.4627 3.4707 3.7403 3.7406 k = 0.3984 0.6015 0.1437 ( 3420 PWs) bands (ev): -16.1263 -16.1259 -15.6236 -15.6236 -14.3153 -14.3153 -14.2753 -14.2747 -7.3088 -7.3087 -3.0266 -3.0260 -2.1675 -2.1672 -1.9510 -1.9496 -1.3457 -1.3409 -0.7635 -0.7611 -0.5704 -0.5609 0.2208 0.2344 0.3778 0.3795 0.4514 0.4674 1.7805 1.7888 1.9695 1.9937 2.1617 2.1735 2.2623 2.2623 3.4126 3.4210 3.7338 3.7340 k = 0.3906 0.6093 0.1548 ( 3426 PWs) bands (ev): -16.1151 -16.1147 -15.6408 -15.6407 -14.3148 -14.3148 -14.2696 -14.2689 -7.3150 -7.3149 -3.0131 -3.0125 -2.1722 -2.1718 -1.9720 -1.9707 -1.3297 -1.3243 -0.7356 -0.7340 -0.5812 -0.5723 0.2206 0.2331 0.3784 0.3789 0.4981 0.5142 1.7703 1.7792 1.9566 1.9813 2.1565 2.1682 2.2698 2.2698 3.3593 3.3683 3.7269 3.7270 k = 0.3828 0.6172 0.1658 ( 3426 PWs) bands (ev): -16.1035 -16.1030 -15.6584 -15.6583 -14.3142 -14.3142 -14.2637 -14.2630 -7.3213 -7.3212 -2.9978 -2.9971 -2.1784 -2.1778 -1.9931 -1.9919 -1.3217 -1.3161 -0.6945 -0.6935 -0.5918 -0.5837 0.2168 0.2281 0.3783 0.3791 0.5457 0.5618 1.7596 1.7689 1.9439 1.9690 2.1515 2.1630 2.2778 2.2778 3.3033 3.3128 3.7194 3.7196 k = 0.3749 0.6250 0.1769 ( 3430 PWs) bands (ev): -16.0916 -16.0911 -15.6762 -15.6761 -14.3136 -14.3136 -14.2578 -14.2571 -7.3277 -7.3276 -2.9806 -2.9798 -2.1867 -2.1860 -2.0141 -2.0131 -1.3196 -1.3139 -0.6420 -0.6415 -0.6021 -0.5949 0.2097 0.2198 0.3773 0.3792 0.5940 0.6099 1.7483 1.7582 1.9316 1.9569 2.1470 2.1582 2.2861 2.2861 3.2448 3.2548 3.7116 3.7116 k = 0.3749 0.6250 0.1769 ( 3430 PWs) bands (ev): -16.0916 -16.0911 -15.6762 -15.6761 -14.3136 -14.3136 -14.2578 -14.2571 -7.3277 -7.3276 -2.9806 -2.9798 -2.1867 -2.1860 -2.0141 -2.0131 -1.3196 -1.3139 -0.6420 -0.6415 -0.6021 -0.5949 0.2097 0.2198 0.3773 0.3792 0.5940 0.6099 1.7483 1.7582 1.9316 1.9569 2.1470 2.1582 2.2861 2.2861 3.2448 3.2548 3.7116 3.7116 k = 0.3611 0.6203 0.1834 ( 3424 PWs) bands (ev): -16.0852 -16.0846 -15.6861 -15.6860 -14.3132 -14.3132 -14.2542 -14.2535 -7.3314 -7.3313 -2.9702 -2.9695 -2.1919 -2.1911 -2.0268 -2.0259 -1.3199 -1.3143 -0.6117 -0.6071 -0.6031 -0.6014 0.2044 0.2139 0.3765 0.3790 0.6228 0.6387 1.7418 1.7519 1.9243 1.9497 2.1444 2.1553 2.2911 2.2911 3.2091 3.2194 3.7067 3.7067 k = 0.3472 0.6157 0.1900 ( 3430 PWs) bands (ev): -16.0801 -16.0796 -15.6944 -15.6944 -14.3127 -14.3127 -14.2506 -14.2499 -7.3351 -7.3349 -2.9607 -2.9600 -2.1963 -2.1953 -2.0399 -2.0391 -1.3207 -1.3151 -0.6151 -0.6081 -0.5705 -0.5694 0.1988 0.2077 0.3758 0.3788 0.6518 0.6676 1.7358 1.7462 1.9168 1.9421 2.1415 2.1521 2.2961 2.2962 3.1726 3.1833 3.7015 3.7015 k = 0.3333 0.6111 0.1965 ( 3421 PWs) bands (ev): -16.0765 -16.0759 -15.7013 -15.7012 -14.3123 -14.3123 -14.2470 -14.2463 -7.3386 -7.3385 -2.9521 -2.9513 -2.2000 -2.1988 -2.0534 -2.0527 -1.3211 -1.3158 -0.6207 -0.6143 -0.5336 -0.5326 0.1929 0.2011 0.3753 0.3789 0.6807 0.6964 1.7304 1.7411 1.9091 1.9342 2.1385 2.1486 2.3012 2.3012 3.1356 3.1466 3.6961 3.6961 k = 0.3194 0.6065 0.2031 ( 3419 PWs) bands (ev): -16.0743 -16.0737 -15.7067 -15.7066 -14.3118 -14.3118 -14.2433 -14.2426 -7.3421 -7.3419 -2.9443 -2.9435 -2.2030 -2.2017 -2.0672 -2.0665 -1.3208 -1.3157 -0.6262 -0.6203 -0.4967 -0.4958 0.1866 0.1942 0.3756 0.3796 0.7094 0.7250 1.7256 1.7365 1.9014 1.9261 2.1352 2.1447 2.3062 2.3063 3.0982 3.1094 3.6905 3.6905 k = 0.3055 0.6018 0.2096 ( 3423 PWs) bands (ev): -16.0735 -16.0729 -15.7105 -15.7105 -14.3113 -14.3113 -14.2397 -14.2389 -7.3454 -7.3453 -2.9374 -2.9366 -2.2054 -2.2040 -2.0812 -2.0806 -1.3193 -1.3145 -0.6314 -0.6259 -0.4608 -0.4599 0.1799 0.1868 0.3769 0.3813 0.7377 0.7532 1.7214 1.7324 1.8936 1.9177 2.1317 2.1404 2.3112 2.3113 3.0606 3.0720 3.6847 3.6848 k = 0.2916 0.5972 0.2161 ( 3418 PWs) bands (ev): -16.0740 -16.0735 -15.7130 -15.7129 -14.3108 -14.3108 -14.2360 -14.2352 -7.3486 -7.3485 -2.9313 -2.9305 -2.2075 -2.2059 -2.0953 -2.0948 -1.3163 -1.3118 -0.6364 -0.6312 -0.4265 -0.4256 0.1725 0.1787 0.3798 0.3846 0.7655 0.7808 1.7177 1.7289 1.8856 1.9090 2.1279 2.1359 2.3163 2.3164 3.0228 3.0345 3.6788 3.6789 k = 0.2777 0.5926 0.2227 ( 3416 PWs) bands (ev): -16.0758 -16.0752 -15.7141 -15.7140 -14.3103 -14.3103 -14.2323 -14.2315 -7.3518 -7.3516 -2.9260 -2.9252 -2.2091 -2.2074 -2.1094 -2.1089 -1.3116 -1.3074 -0.6410 -0.6362 -0.3945 -0.3936 0.1642 0.1699 0.3849 0.3900 0.7926 0.8077 1.7146 1.7259 1.8774 1.9000 2.1240 2.1310 2.3213 2.3214 2.9851 2.9971 3.6728 3.6729 k = 0.2638 0.5879 0.2292 ( 3420 PWs) bands (ev): -16.0786 -16.0781 -15.7140 -15.7140 -14.3097 -14.3097 -14.2286 -14.2279 -7.3548 -7.3547 -2.9215 -2.9207 -2.2105 -2.2087 -2.1235 -2.1231 -1.3050 -1.3012 -0.6452 -0.6408 -0.3653 -0.3645 0.1550 0.1600 0.3928 0.3980 0.8190 0.8338 1.7121 1.7234 1.8689 1.8906 2.1200 2.1260 2.3263 2.3264 2.9476 2.9598 3.6667 3.6668 k = 0.2500 0.5833 0.2358 ( 3433 PWs) bands (ev): -16.0823 -16.0818 -15.7130 -15.7129 -14.3092 -14.3092 -14.2250 -14.2243 -7.3577 -7.3576 -2.9177 -2.9169 -2.2116 -2.2097 -2.1374 -2.1370 -1.2964 -1.2929 -0.6491 -0.6451 -0.3394 -0.3387 0.1446 0.1491 0.4041 0.4093 0.8444 0.8589 1.7101 1.7214 1.8600 1.8805 2.1161 2.1209 2.3312 2.3313 2.9106 2.9230 3.6605 3.6606 k = 0.2361 0.5787 0.2423 ( 3425 PWs) bands (ev): -16.0868 -16.0863 -15.7111 -15.7110 -14.3086 -14.3086 -14.2214 -14.2207 -7.3605 -7.3604 -2.9146 -2.9139 -2.2125 -2.2105 -2.1510 -2.1508 -1.2857 -1.2826 -0.6527 -0.6490 -0.3173 -0.3168 0.1329 0.1370 0.4190 0.4241 0.8688 0.8829 1.7086 1.7198 1.8505 1.8697 2.1123 2.1159 2.3361 2.3362 2.8742 2.8868 3.6544 3.6545 k = 0.2222 0.5741 0.2489 ( 3425 PWs) bands (ev): -16.0918 -16.0913 -15.7085 -15.7085 -14.3081 -14.3081 -14.2179 -14.2172 -7.3632 -7.3631 -2.9122 -2.9115 -2.2133 -2.2112 -2.1644 -2.1642 -1.2731 -1.2703 -0.6559 -0.6526 -0.2992 -0.2989 0.1201 0.1238 0.4377 0.4426 0.8920 0.9058 1.7075 1.7186 1.8401 1.8579 2.1088 2.1111 2.3410 2.3411 2.8386 2.8513 3.6482 3.6484 k = 0.2083 0.5694 0.2554 ( 3421 PWs) bands (ev): -16.0972 -16.0967 -15.7054 -15.7054 -14.3076 -14.3075 -14.2145 -14.2139 -7.3657 -7.3656 -2.9104 -2.9097 -2.2139 -2.2118 -2.1774 -2.1772 -1.2586 -1.2560 -0.6588 -0.6558 -0.2853 -0.2851 0.1063 0.1096 0.4602 0.4648 0.9141 0.9275 1.7070 1.7178 1.8286 1.8449 2.1059 2.1068 2.3457 2.3458 2.8041 2.8168 3.6422 3.6423 k = 0.1944 0.5648 0.2620 ( 3425 PWs) bands (ev): -16.1028 -16.1024 -15.7020 -15.7019 -14.3070 -14.3070 -14.2112 -14.2106 -7.3682 -7.3681 -2.9092 -2.9084 -2.2145 -2.2123 -2.1899 -2.1897 -1.2423 -1.2400 -0.6614 -0.6586 -0.2755 -0.2755 0.0917 0.0946 0.4862 0.4904 0.9350 0.9478 1.7068 1.7174 1.8159 1.8306 2.1031 2.1035 2.3503 2.3504 2.7708 2.7835 3.6363 3.6364 k = 0.1805 0.5602 0.2685 ( 3423 PWs) bands (ev): -16.1085 -16.1081 -15.6983 -15.6983 -14.3065 -14.3065 -14.2081 -14.2074 -7.3704 -7.3704 -2.9084 -2.9077 -2.2150 -2.2128 -2.2018 -2.2017 -1.2244 -1.2224 -0.6637 -0.6612 -0.2699 -0.2696 0.0766 0.0792 0.5152 0.5190 0.9545 0.9667 1.7071 1.7173 1.8017 1.8149 2.1001 2.1019 2.3549 2.3549 2.7388 2.7515 3.6305 3.6306 k = 0.1666 0.5555 0.2751 ( 3421 PWs) bands (ev): -16.1142 -16.1138 -15.6945 -15.6945 -14.3060 -14.3060 -14.2050 -14.2045 -7.3726 -7.3725 -2.9080 -2.9073 -2.2159 -2.2140 -2.2126 -2.2123 -1.2051 -1.2033 -0.6657 -0.6635 -0.2679 -0.2675 0.0614 0.0637 0.5467 0.5501 0.9726 0.9843 1.7076 1.7174 1.7861 1.7977 2.0982 2.1011 2.3592 2.3593 2.7084 2.7209 3.6249 3.6251 k = 0.1528 0.5509 0.2816 ( 3425 PWs) bands (ev): -16.1198 -16.1194 -15.6908 -15.6908 -14.3056 -14.3056 -14.2022 -14.2016 -7.3746 -7.3745 -2.9079 -2.9073 -2.2242 -2.2240 -2.2153 -2.2134 -1.1847 -1.1831 -0.6675 -0.6654 -0.2694 -0.2688 0.0465 0.0485 0.5800 0.5831 0.9894 1.0003 1.7085 1.7178 1.7688 1.7789 2.0972 2.1011 2.3633 2.3634 2.6797 2.6919 3.6196 3.6198 k = 0.1389 0.5463 0.2881 ( 3429 PWs) bands (ev): -16.1251 -16.1248 -15.6871 -15.6871 -14.3051 -14.3051 -14.1995 -14.1990 -7.3764 -7.3764 -2.9081 -2.9076 -2.2341 -2.2340 -2.2156 -2.2137 -1.1634 -1.1621 -0.6690 -0.6672 -0.2740 -0.2733 0.0322 0.0339 0.6146 0.6172 1.0047 1.0149 1.7095 1.7182 1.7502 1.7589 2.0972 2.1019 2.3673 2.3673 2.6528 2.6647 3.6146 3.6147 k = 0.1250 0.5417 0.2947 ( 3426 PWs) bands (ev): -16.1302 -16.1299 -15.6836 -15.6836 -14.3047 -14.3047 -14.1970 -14.1965 -7.3781 -7.3781 -2.9086 -2.9080 -2.2433 -2.2432 -2.2158 -2.2140 -1.1417 -1.1406 -0.6703 -0.6687 -0.2813 -0.2804 0.0188 0.0203 0.6497 0.6519 1.0186 1.0280 1.7107 1.7187 1.7305 1.7379 2.0982 2.1035 2.3710 2.3710 2.6280 2.6394 3.6099 3.6100 k = 0.1111 0.5370 0.3012 ( 3430 PWs) bands (ev): -16.1348 -16.1346 -15.6803 -15.6803 -14.3044 -14.3044 -14.1947 -14.1943 -7.3797 -7.3796 -2.9091 -2.9087 -2.2516 -2.2516 -2.2159 -2.2142 -1.1200 -1.1190 -0.6714 -0.6700 -0.2907 -0.2897 0.0067 0.0079 0.6845 0.6865 1.0311 1.0396 1.7092 1.7111 1.7170 1.7199 2.1000 2.1057 2.3744 2.3744 2.6053 2.6161 3.6056 3.6057 k = 0.0972 0.5324 0.3078 ( 3428 PWs) bands (ev): -16.1391 -16.1389 -15.6773 -15.6773 -14.3040 -14.3040 -14.1927 -14.1923 -7.3810 -7.3810 -2.9098 -2.9094 -2.2591 -2.2591 -2.2160 -2.2145 -1.0987 -1.0979 -0.6723 -0.6711 -0.3017 -0.3007 -0.0041 -0.0031 0.7184 0.7201 1.0422 1.0497 1.6884 1.6934 1.7141 1.7204 2.1026 2.1083 2.3775 2.3775 2.5849 2.5949 3.6017 3.6018 k = 0.0833 0.5278 0.3143 ( 3422 PWs) bands (ev): -16.1428 -16.1426 -15.6746 -15.6746 -14.3037 -14.3037 -14.1909 -14.1905 -7.3822 -7.3822 -2.9105 -2.9101 -2.2657 -2.2657 -2.2160 -2.2146 -1.0783 -1.0776 -0.6730 -0.6720 -0.3136 -0.3126 -0.0134 -0.0126 0.7506 0.7520 1.0518 1.0584 1.6676 1.6718 1.7154 1.7210 2.1056 2.1112 2.3803 2.3803 2.5669 2.5759 3.5982 3.5983 k = 0.0694 0.5231 0.3209 ( 3424 PWs) bands (ev): -16.1461 -16.1459 -15.6723 -15.6723 -14.3035 -14.3035 -14.1893 -14.1890 -7.3832 -7.3832 -2.9111 -2.9108 -2.2713 -2.2713 -2.2159 -2.2148 -1.0595 -1.0589 -0.6736 -0.6728 -0.3256 -0.3247 -0.0212 -0.0206 0.7802 0.7813 1.0600 1.0655 1.6478 1.6511 1.7168 1.7216 2.1089 2.1140 2.3826 2.3827 2.5515 2.5594 3.5952 3.5953 k = 0.0555 0.5185 0.3274 ( 3427 PWs) bands (ev): -16.1488 -16.1486 -15.6703 -15.6703 -14.3033 -14.3033 -14.1880 -14.1878 -7.3841 -7.3840 -2.9117 -2.9115 -2.2760 -2.2760 -2.2159 -2.2149 -1.0428 -1.0424 -0.6741 -0.6734 -0.3370 -0.3362 -0.0275 -0.0270 0.8063 0.8072 1.0668 1.0713 1.6298 1.6324 1.7181 1.7220 2.1121 2.1166 2.3846 2.3847 2.5388 2.5454 3.5927 3.5927 k = 0.0417 0.5139 0.3340 ( 3427 PWs) bands (ev): -16.1509 -16.1508 -15.6688 -15.6688 -14.3031 -14.3031 -14.1870 -14.1868 -7.3847 -7.3847 -2.9122 -2.9120 -2.2796 -2.2796 -2.2158 -2.2151 -1.0289 -1.0286 -0.6744 -0.6739 -0.3469 -0.3463 -0.0323 -0.0320 0.8280 0.8286 1.0722 1.0756 1.6145 1.6164 1.7193 1.7222 2.1152 2.1187 2.3862 2.3862 2.5290 2.5341 3.5907 3.5908 k = 0.0278 0.5093 0.3405 ( 3431 PWs) bands (ev): -16.1524 -16.1523 -15.6677 -15.6677 -14.3030 -14.3030 -14.1863 -14.1861 -7.3852 -7.3852 -2.9126 -2.9124 -2.2822 -2.2822 -2.2157 -2.2152 -1.0185 -1.0182 -0.6746 -0.6743 -0.3546 -0.3542 -0.0357 -0.0355 0.8443 0.8448 1.0762 1.0785 1.6028 1.6041 1.7203 1.7223 2.1177 2.1202 2.3874 2.3874 2.5221 2.5256 3.5893 3.5893 k = 0.0139 0.5046 0.3470 ( 3430 PWs) bands (ev): -16.1533 -16.1533 -15.6670 -15.6670 -14.3029 -14.3029 -14.1858 -14.1857 -7.3855 -7.3855 -2.9128 -2.9127 -2.2838 -2.2838 -2.2156 -2.2153 -1.0119 -1.0118 -0.6747 -0.6745 -0.3594 -0.3592 -0.0377 -0.0376 0.8545 0.8548 1.0789 1.0800 1.5956 1.5962 1.7211 1.7221 2.1196 2.1209 2.3881 2.3881 2.5183 2.5201 3.5885 3.5885 k = 0.0000 0.5000 0.3536 ( 3426 PWs) bands (ev): -16.1536 -16.1536 -15.6668 -15.6668 -14.3029 -14.3029 -14.1856 -14.1856 -7.3856 -7.3856 -2.9128 -2.9128 -2.2843 -2.2843 -2.2155 -2.2155 -1.0096 -1.0096 -0.6747 -0.6747 -0.3610 -0.3610 -0.0383 -0.0383 0.8581 0.8581 1.0801 1.0801 1.5933 1.5933 1.7217 1.7217 2.1207 2.1207 2.3883 2.3883 2.5176 2.5176 3.5882 3.5882 k = 0.0000 0.5000 0.3536 ( 3426 PWs) bands (ev): -16.1536 -16.1536 -15.6668 -15.6668 -14.3029 -14.3029 -14.1856 -14.1856 -7.3856 -7.3856 -2.9128 -2.9128 -2.2843 -2.2843 -2.2155 -2.2155 -1.0096 -1.0096 -0.6747 -0.6747 -0.3610 -0.3610 -0.0383 -0.0383 0.8581 0.8581 1.0801 1.0801 1.5933 1.5933 1.7217 1.7217 2.1207 2.1207 2.3883 2.3883 2.5176 2.5176 3.5882 3.5882 k = 0.0081 0.4919 0.3650 ( 3430 PWs) bands (ev): -16.1532 -16.1532 -15.6667 -15.6666 -14.3116 -14.3110 -14.1781 -14.1775 -7.3864 -7.3864 -2.9119 -2.9117 -2.2820 -2.2819 -2.2147 -2.2145 -1.0108 -1.0098 -0.6756 -0.6736 -0.3612 -0.3609 -0.0401 -0.0390 0.8552 0.8558 1.0810 1.0816 1.5886 1.5893 1.7227 1.7240 2.1209 2.1216 2.3875 2.3877 2.5206 2.5217 3.5864 3.5875 k = 0.0161 0.4839 0.3764 ( 3432 PWs) bands (ev): -16.1518 -16.1518 -15.6662 -15.6662 -14.3325 -14.3317 -14.1592 -14.1584 -7.3888 -7.3888 -2.9088 -2.9084 -2.2749 -2.2747 -2.2121 -2.2117 -1.0132 -1.0112 -0.6763 -0.6725 -0.3614 -0.3607 -0.0442 -0.0421 0.8472 0.8484 1.0841 1.0851 1.5760 1.5772 1.7263 1.7287 2.1223 2.1235 2.3858 2.3861 2.5301 2.5321 3.5821 3.5843 k = 0.0242 0.4758 0.3878 ( 3428 PWs) bands (ev): -16.1497 -16.1496 -15.6655 -15.6654 -14.3595 -14.3586 -14.1354 -14.1344 -7.3928 -7.3928 -2.9037 -2.9031 -2.2631 -2.2627 -2.2077 -2.2071 -1.0169 -1.0140 -0.6769 -0.6712 -0.3616 -0.3606 -0.0507 -0.0475 0.8349 0.8365 1.0888 1.0901 1.5571 1.5584 1.7313 1.7343 2.1247 2.1266 2.3846 2.3847 2.5449 2.5475 3.5753 3.5786 k = 0.0323 0.4677 0.3992 ( 3422 PWs) bands (ev): -16.1466 -16.1466 -15.6645 -15.6644 -14.3896 -14.3886 -14.1096 -14.1086 -7.3984 -7.3983 -2.8965 -2.8957 -2.2467 -2.2462 -2.2016 -2.2008 -1.0218 -1.0180 -0.6772 -0.6699 -0.3619 -0.3608 -0.0593 -0.0551 0.8189 0.8208 1.0943 1.0958 1.5334 1.5346 1.7363 1.7397 2.1281 2.1307 2.3847 2.3849 2.5637 2.5667 3.5662 3.5706 k = 0.0403 0.4597 0.4106 ( 3426 PWs) bands (ev): -16.1427 -16.1427 -15.6631 -15.6630 -14.4214 -14.4204 -14.0832 -14.0822 -7.4054 -7.4053 -2.8873 -2.8863 -2.2260 -2.2252 -2.1935 -2.1926 -1.0277 -1.0232 -0.6773 -0.6684 -0.3626 -0.3613 -0.0699 -0.0646 0.7999 0.8018 1.1000 1.1014 1.5058 1.5067 1.7406 1.7441 2.1324 2.1359 2.3869 2.3875 2.5852 2.5884 3.5547 3.5602 k = 0.0484 0.4516 0.4220 ( 3422 PWs) bands (ev): -16.1380 -16.1380 -15.6615 -15.6614 -14.4543 -14.4533 -14.0569 -14.0559 -7.4137 -7.4136 -2.8762 -2.8750 -2.2015 -2.2001 -2.1834 -2.1821 -1.0348 -1.0296 -0.6771 -0.6669 -0.3637 -0.3623 -0.0821 -0.0759 0.7783 0.7802 1.1052 1.1064 1.4751 1.4758 1.7435 1.7471 2.1378 2.1422 2.3920 2.3928 2.6086 2.6120 3.5410 3.5475 k = 0.0565 0.4435 0.4334 ( 3428 PWs) bands (ev): -16.1325 -16.1325 -15.6595 -15.6594 -14.4879 -14.4869 -14.0311 -14.0300 -7.4233 -7.4232 -2.8633 -2.8619 -2.1776 -2.1748 -2.1672 -2.1655 -1.0427 -1.0370 -0.6767 -0.6653 -0.3656 -0.3640 -0.0957 -0.0884 0.7545 0.7563 1.1095 1.1102 1.4419 1.4425 1.7448 1.7485 2.1442 2.1496 2.4001 2.4011 2.6333 2.6367 3.5252 3.5327 k = 0.0645 0.4355 0.4448 ( 3426 PWs) bands (ev): -16.1263 -16.1263 -15.6572 -15.6570 -14.5220 -14.5210 -14.0058 -14.0047 -7.4341 -7.4339 -2.8486 -2.8470 -2.1617 -2.1594 -2.1355 -2.1351 -1.0514 -1.0453 -0.6762 -0.6637 -0.3683 -0.3668 -0.1102 -0.1019 0.7287 0.7303 1.1125 1.1127 1.4068 1.4075 1.7443 1.7483 2.1517 2.1583 2.4110 2.4123 2.6587 2.6621 3.5075 3.5159 k = 0.0726 0.4274 0.4563 ( 3430 PWs) bands (ev): -16.1193 -16.1193 -15.6546 -15.6544 -14.5565 -14.5555 -13.9812 -13.9801 -7.4458 -7.4457 -2.8323 -2.8304 -2.1465 -2.1441 -2.0986 -2.0982 -1.0607 -1.0544 -0.6756 -0.6624 -0.3722 -0.3708 -0.1251 -0.1159 0.7010 0.7025 1.1134 1.1139 1.3703 1.3714 1.7420 1.7462 2.1605 2.1683 2.4247 2.4261 2.6845 2.6878 3.4879 3.4973 k = 0.0806 0.4193 0.4677 ( 3426 PWs) bands (ev): -16.1117 -16.1117 -15.6516 -15.6514 -14.5913 -14.5902 -13.9574 -13.9563 -7.4584 -7.4583 -2.8145 -2.8124 -2.1300 -2.1274 -2.0581 -2.0575 -1.0705 -1.0641 -0.6752 -0.6613 -0.3775 -0.3762 -0.1398 -0.1298 0.6715 0.6728 1.1121 1.1135 1.3332 1.3347 1.7378 1.7425 2.1707 2.1797 2.4408 2.4423 2.7103 2.7135 3.4667 3.4769 k = 0.0887 0.4113 0.4791 ( 3426 PWs) bands (ev): -16.1034 -16.1034 -15.6482 -15.6480 -14.6262 -14.6251 -13.9345 -13.9334 -7.4717 -7.4716 -2.7954 -2.7930 -2.1120 -2.1090 -2.0143 -2.0135 -1.0805 -1.0741 -0.6752 -0.6608 -0.3845 -0.3834 -0.1538 -0.1431 0.6402 0.6415 1.1083 1.1109 1.2964 1.2982 1.7318 1.7369 2.1823 2.1925 2.4589 2.4604 2.7359 2.7390 3.4440 3.4551 k = 0.0968 0.4032 0.4905 ( 3420 PWs) bands (ev): -16.0946 -16.0946 -15.6444 -15.6442 -14.6611 -14.6600 -13.9125 -13.9114 -7.4856 -7.4854 -2.7751 -2.7725 -2.0924 -2.0891 -1.9676 -1.9666 -1.0906 -1.0843 -0.6759 -0.6611 -0.3934 -0.3925 -0.1665 -0.1553 0.6071 0.6085 1.1014 1.1054 1.2610 1.2632 1.7241 1.7297 2.1954 2.2066 2.4787 2.4802 2.7610 2.7639 3.4202 3.4320 k = 0.1048 0.3951 0.5019 ( 3416 PWs) bands (ev): -16.0854 -16.0853 -15.6403 -15.6401 -14.6959 -14.6949 -13.8914 -13.8903 -7.4999 -7.4997 -2.7538 -2.7510 -2.0714 -2.0677 -1.9184 -1.9173 -1.1005 -1.0943 -0.6776 -0.6626 -0.4044 -0.4033 -0.1774 -0.1658 0.5721 0.5739 1.0902 1.0960 1.2285 1.2311 1.7147 1.7208 2.2099 2.2220 2.4998 2.5012 2.7854 2.7882 3.3953 3.4078 k = 0.1129 0.3871 0.5133 ( 3414 PWs) bands (ev): -16.0757 -16.0757 -15.6357 -15.6355 -14.7306 -14.7296 -13.8714 -13.8703 -7.5144 -7.5142 -2.7318 -2.7286 -2.0490 -2.0449 -1.8670 -1.8657 -1.1099 -1.1039 -0.6807 -0.6657 -0.4175 -0.4158 -0.1862 -0.1745 0.5356 0.5378 1.0734 1.0810 1.2009 1.2039 1.7038 1.7105 2.2256 2.2386 2.5217 2.5232 2.8089 2.8117 3.3696 3.3828 k = 0.1210 0.3790 0.5247 ( 3414 PWs) bands (ev): -16.0657 -16.0657 -15.6307 -15.6304 -14.7651 -14.7641 -13.8524 -13.8512 -7.5290 -7.5288 -2.7091 -2.7057 -2.0253 -2.0208 -1.8139 -1.8125 -1.1185 -1.1129 -0.6856 -0.6706 -0.4323 -0.4299 -0.1925 -0.1809 0.4975 0.5002 1.0499 1.0593 1.1798 1.1831 1.6916 1.6988 2.2424 2.2560 2.5442 2.5457 2.8313 2.8343 3.3435 3.3573 k = 0.1290 0.3709 0.5361 ( 3414 PWs) bands (ev): -16.0555 -16.0554 -15.6252 -15.6249 -14.7992 -14.7982 -13.8344 -13.8333 -7.5436 -7.5434 -2.6862 -2.6824 -2.0005 -1.9954 -1.7596 -1.7579 -1.1260 -1.1208 -0.6925 -0.6776 -0.4487 -0.4453 -0.1965 -0.1850 0.4582 0.4613 1.0207 1.0312 1.1650 1.1682 1.6782 1.6860 2.2601 2.2743 2.5670 2.5685 2.8525 2.8558 3.3172 3.3315 k = 0.1371 0.3629 0.5475 ( 3408 PWs) bands (ev): -16.0451 -16.0451 -15.6192 -15.6189 -14.8328 -14.8318 -13.8175 -13.8163 -7.5579 -7.5577 -2.6630 -2.6590 -1.9747 -1.9691 -1.7045 -1.7027 -1.1321 -1.1274 -0.7016 -0.6871 -0.4661 -0.4619 -0.1983 -0.1870 0.4181 0.4215 0.9873 0.9987 1.1550 1.1579 1.6639 1.6723 2.2785 2.2930 2.5897 2.5912 2.8723 2.8761 3.2910 3.3057 k = 0.1452 0.3548 0.5589 ( 3414 PWs) bands (ev): -16.0348 -16.0348 -15.6127 -15.6124 -14.8659 -14.8649 -13.8016 -13.8005 -7.5719 -7.5717 -2.6400 -2.6357 -1.9481 -1.9419 -1.6493 -1.6473 -1.1363 -1.1321 -0.7130 -0.6989 -0.4844 -0.4793 -0.1980 -0.1869 0.3774 0.3813 0.9515 0.9635 1.1480 1.1507 1.6489 1.6579 2.2972 2.3121 2.6121 2.6137 2.8904 2.8951 3.2651 3.2803 k = 0.1532 0.3467 0.5703 ( 3414 PWs) bands (ev): -16.0245 -16.0245 -15.6057 -15.6053 -14.8982 -14.8972 -13.7869 -13.7858 -7.5855 -7.5852 -2.6174 -2.6127 -1.9210 -1.9142 -1.5947 -1.5925 -1.1382 -1.1346 -0.7266 -0.7129 -0.5033 -0.4975 -0.1962 -0.1851 0.3369 0.3411 0.9144 0.9270 1.1432 1.1457 1.6333 1.6430 2.3162 2.3311 2.6340 2.6355 2.9068 2.9125 3.2400 3.2556 k = 0.1613 0.3387 0.5817 ( 3414 PWs) bands (ev): -16.0145 -16.0145 -15.5982 -15.5978 -14.9296 -14.9287 -13.7734 -13.7722 -7.5984 -7.5982 -2.5953 -2.5904 -1.8938 -1.8863 -1.5415 -1.5391 -1.1371 -1.1341 -0.7420 -0.7290 -0.5227 -0.5163 -0.1934 -0.1823 0.2974 0.3019 0.8770 0.8900 1.1397 1.1422 1.6176 1.6279 2.3350 2.3500 2.6550 2.6566 2.9211 2.9281 3.2160 3.2321 k = 0.1694 0.3306 0.5931 ( 3404 PWs) bands (ev): -16.0049 -16.0049 -15.5902 -15.5898 -14.9600 -14.9591 -13.7609 -13.7598 -7.6106 -7.6104 -2.5741 -2.5689 -1.8667 -1.8585 -1.4907 -1.4882 -1.1325 -1.1301 -0.7588 -0.7464 -0.5427 -0.5358 -0.1902 -0.1790 0.2596 0.2644 0.8395 0.8531 1.1375 1.1400 1.6019 1.6129 2.3536 2.3685 2.6749 2.6766 2.9332 2.9419 3.1936 3.2103 k = 0.1774 0.3225 0.6045 ( 3398 PWs) bands (ev): -15.9957 -15.9957 -15.5818 -15.5814 -14.9892 -14.9882 -13.7496 -13.7485 -7.6220 -7.6217 -2.5540 -2.5485 -1.8403 -1.8313 -1.4434 -1.4408 -1.1238 -1.1216 -0.7763 -0.7648 -0.5632 -0.5559 -0.1878 -0.1763 0.2249 0.2298 0.8026 0.8165 1.1361 1.1387 1.5865 1.5981 2.3717 2.3863 2.6937 2.6954 2.9429 2.9534 3.1730 3.1906 k = 0.1855 0.3145 0.6159 ( 3406 PWs) bands (ev): -15.9872 -15.9872 -15.5731 -15.5728 -15.0169 -15.0159 -13.7395 -13.7383 -7.6324 -7.6322 -2.5353 -2.5294 -1.8149 -1.8052 -1.4009 -1.3980 -1.1107 -1.1079 -0.7939 -0.7832 -0.5842 -0.5767 -0.1871 -0.1753 0.1944 0.1995 0.7666 0.7808 1.1356 1.1382 1.5717 1.5839 2.3890 2.4032 2.7110 2.7128 2.9498 2.9624 3.1548 3.1735 k = 0.1935 0.3064 0.6273 ( 3410 PWs) bands (ev): -15.9793 -15.9793 -15.5643 -15.5639 -15.0428 -15.0419 -13.7305 -13.7294 -7.6419 -7.6416 -2.5181 -2.5119 -1.7911 -1.7806 -1.3639 -1.3606 -1.0932 -1.0893 -0.8104 -0.8007 -0.6058 -0.5980 -0.1893 -0.1771 0.1695 0.1748 0.7319 0.7464 1.1356 1.1383 1.5577 1.5705 2.4053 2.4189 2.7268 2.7286 2.9539 2.9687 3.1395 3.1594 k = 0.2016 0.2983 0.6388 ( 3412 PWs) bands (ev): -15.9723 -15.9723 -15.5554 -15.5551 -15.0666 -15.0657 -13.7227 -13.7216 -7.6502 -7.6499 -2.5027 -2.4963 -1.7694 -1.7581 -1.3326 -1.3291 -1.0721 -1.0670 -0.8248 -0.8161 -0.6278 -0.6199 -0.1950 -0.1825 0.1512 0.1565 0.6991 0.7137 1.1362 1.1389 1.5448 1.5582 2.4203 2.4331 2.7408 2.7427 2.9555 2.9720 3.1273 3.1485 k = 0.2097 0.2903 0.6502 ( 3416 PWs) bands (ev): -15.9662 -15.9662 -15.5469 -15.5466 -15.0880 -15.0871 -13.7161 -13.7150 -7.6574 -7.6571 -2.4892 -2.4826 -1.7501 -1.7382 -1.3068 -1.3031 -1.0498 -1.0436 -0.8350 -0.8275 -0.6503 -0.6423 -0.2043 -0.1915 0.1397 0.1449 0.6690 0.6836 1.1370 1.1398 1.5333 1.5472 2.4338 2.4457 2.7530 2.7550 2.9548 2.9726 3.1184 3.1406 k = 0.2177 0.2822 0.6616 ( 3414 PWs) bands (ev): -15.9611 -15.9611 -15.5391 -15.5388 -15.1065 -15.1056 -13.7107 -13.7096 -7.6633 -7.6630 -2.4780 -2.4712 -1.7339 -1.7213 -1.2857 -1.2820 -1.0295 -1.0227 -0.8390 -0.8323 -0.6732 -0.6651 -0.2159 -0.2030 0.1342 0.1389 0.6422 0.6567 1.1381 1.1409 1.5235 1.5378 2.4454 2.4564 2.7632 2.7653 2.9526 2.9710 3.1124 3.1354 k = 0.2258 0.2741 0.6730 ( 3408 PWs) bands (ev): -15.9571 -15.9570 -15.5324 -15.5321 -15.1216 -15.1207 -13.7065 -13.7054 -7.6680 -7.6677 -2.4690 -2.4621 -1.7209 -1.7078 -1.2687 -1.2653 -1.0145 -1.0080 -0.8345 -0.8285 -0.6964 -0.6884 -0.2282 -0.2152 0.1331 0.1370 0.6198 0.6342 1.1391 1.1419 1.5156 1.5302 2.4550 2.4648 2.7712 2.7735 2.9498 2.9683 3.1087 3.1321 k = 0.2339 0.2661 0.6844 ( 3406 PWs) bands (ev): -15.9541 -15.9541 -15.5271 -15.5270 -15.1328 -15.1320 -13.7035 -13.7024 -7.6713 -7.6711 -2.4626 -2.4555 -1.7114 -1.6979 -1.2559 -1.2532 -1.0057 -1.0006 -0.8217 -0.8159 -0.7196 -0.7119 -0.2389 -0.2259 0.1344 0.1373 0.6028 0.6170 1.1400 1.1427 1.5097 1.5246 2.4621 2.4710 2.7771 2.7795 2.9471 2.9654 3.1068 3.1302 k = 0.2419 0.2580 0.6958 ( 3400 PWs) bands (ev): -15.9524 -15.9523 -15.5238 -15.5237 -15.1397 -15.1389 -13.7017 -13.7005 -7.6734 -7.6731 -2.4586 -2.4515 -1.7057 -1.6920 -1.2476 -1.2458 -1.0015 -0.9987 -0.8039 -0.7987 -0.7410 -0.7345 -0.2463 -0.2332 0.1364 0.1380 0.5921 0.6062 1.1405 1.1433 1.5061 1.5212 2.4665 2.4747 2.7807 2.7831 2.9452 2.9632 3.1058 3.1293 k = 0.2500 0.2499 0.7072 ( 3400 PWs) bands (ev): -15.9518 -15.9517 -15.5226 -15.5226 -15.1421 -15.1413 -13.7011 -13.6999 -7.6741 -7.6738 -2.4573 -2.4502 -1.7038 -1.6900 -1.2446 -1.2433 -0.9995 -0.9993 -0.7909 -0.7898 -0.7515 -0.7482 -0.2489 -0.2358 0.1376 0.1380 0.5885 0.6025 1.1407 1.1435 1.5049 1.5201 2.4680 2.4759 2.7819 2.7844 2.9445 2.9624 3.1056 3.1290 k = 0.2500 0.2499 0.7072 ( 3400 PWs) bands (ev): -15.9518 -15.9517 -15.5226 -15.5226 -15.1421 -15.1413 -13.7011 -13.6999 -7.6741 -7.6738 -2.4573 -2.4502 -1.7038 -1.6900 -1.2446 -1.2433 -0.9995 -0.9993 -0.7909 -0.7898 -0.7515 -0.7482 -0.2489 -0.2358 0.1376 0.1380 0.5885 0.6025 1.1407 1.1435 1.5049 1.5201 2.4680 2.4759 2.7819 2.7844 2.9445 2.9624 3.1056 3.1290 k = 0.2581 0.2580 0.6958 ( 3400 PWs) bands (ev): -15.9521 -15.9520 -15.5232 -15.5231 -15.1409 -15.1401 -13.7014 -13.7002 -7.6737 -7.6734 -2.4581 -2.4510 -1.7046 -1.6909 -1.2460 -1.2444 -1.0003 -0.9983 -0.7994 -0.7947 -0.7456 -0.7397 -0.2501 -0.2372 0.1397 0.1410 0.5894 0.6034 1.1415 1.1442 1.5054 1.5205 2.4667 2.4747 2.7817 2.7842 2.9449 2.9628 3.1057 3.1291 k = 0.2661 0.2661 0.6844 ( 3406 PWs) bands (ev): -15.9528 -15.9527 -15.5252 -15.5251 -15.1373 -15.1365 -13.7023 -13.7011 -7.6727 -7.6724 -2.4604 -2.4534 -1.7075 -1.6940 -1.2496 -1.2476 -1.0004 -0.9968 -0.8154 -0.8095 -0.7299 -0.7226 -0.2531 -0.2404 0.1454 0.1483 0.5921 0.6062 1.1438 1.1464 1.5067 1.5217 2.4626 2.4710 2.7813 2.7837 2.9458 2.9639 3.1057 3.1291 k = 0.2742 0.2741 0.6730 ( 3409 PWs) bands (ev): -15.9538 -15.9538 -15.5286 -15.5284 -15.1314 -15.1306 -13.7038 -13.7027 -7.6710 -7.6707 -2.4640 -2.4570 -1.7130 -1.6998 -1.2546 -1.2524 -0.9995 -0.9946 -0.8345 -0.8287 -0.7097 -0.7021 -0.2566 -0.2444 0.1530 0.1576 0.5970 0.6113 1.1481 1.1506 1.5088 1.5237 2.4560 2.4650 2.7807 2.7831 2.9475 2.9659 3.1056 3.1290 k = 0.2823 0.2822 0.6616 ( 3410 PWs) bands (ev): -15.9550 -15.9549 -15.5334 -15.5332 -15.1233 -15.1224 -13.7059 -13.7048 -7.6686 -7.6684 -2.4685 -2.4617 -1.7216 -1.7088 -1.2603 -1.2580 -0.9975 -0.9918 -0.8558 -0.8504 -0.6869 -0.6794 -0.2598 -0.2481 0.1604 0.1669 0.6046 0.6192 1.1546 1.1568 1.5116 1.5263 2.4468 2.4565 2.7800 2.7824 2.9497 2.9685 3.1054 3.1288 k = 0.2903 0.2903 0.6502 ( 3412 PWs) bands (ev): -15.9562 -15.9562 -15.5397 -15.5394 -15.1131 -15.1122 -13.7086 -13.7075 -7.6656 -7.6653 -2.4737 -2.4671 -1.7337 -1.7215 -1.2659 -1.2637 -0.9948 -0.9886 -0.8786 -0.8738 -0.6622 -0.6550 -0.2620 -0.2507 0.1659 0.1742 0.6152 0.6305 1.1633 1.1653 1.5152 1.5297 2.4354 2.4459 2.7792 2.7816 2.9523 2.9717 3.1050 3.1285 k = 0.2984 0.2983 0.6388 ( 3408 PWs) bands (ev): -15.9574 -15.9574 -15.5473 -15.5470 -15.1010 -15.1001 -13.7120 -13.7109 -7.6619 -7.6617 -2.4795 -2.4730 -1.7495 -1.7379 -1.2709 -1.2686 -0.9919 -0.9854 -0.9023 -0.8982 -0.6360 -0.6293 -0.2627 -0.2520 0.1681 0.1781 0.6296 0.6455 1.1743 1.1762 1.5194 1.5336 2.4220 2.4333 2.7783 2.7806 2.9553 2.9752 3.1047 3.1283 k = 0.3065 0.3064 0.6274 ( 3412 PWs) bands (ev): -15.9584 -15.9584 -15.5562 -15.5557 -15.0873 -15.0864 -13.7160 -13.7149 -7.6577 -7.6574 -2.4856 -2.4793 -1.7692 -1.7583 -1.2748 -1.2724 -0.9902 -0.9831 -0.9255 -0.9224 -0.6086 -0.6024 -0.2619 -0.2516 0.1662 0.1776 0.6479 0.6644 1.1874 1.1892 1.5242 1.5382 2.4069 2.4190 2.7770 2.7792 2.9582 2.9785 3.1048 3.1284 k = 0.3145 0.3144 0.6160 ( 3419 PWs) bands (ev): -15.9592 -15.9592 -15.5660 -15.5656 -15.0722 -15.0713 -13.7206 -13.7195 -7.6528 -7.6525 -2.4918 -2.4858 -1.7926 -1.7823 -1.2778 -1.2749 -0.9929 -0.9852 -0.9443 -0.9428 -0.5801 -0.5745 -0.2595 -0.2495 0.1597 0.1720 0.6702 0.6871 1.2025 1.2043 1.5297 1.5434 2.3905 2.4032 2.7752 2.7773 2.9611 2.9814 3.1057 3.1290 k = 0.3226 0.3225 0.6046 ( 3419 PWs) bands (ev): -15.9597 -15.9597 -15.5768 -15.5763 -15.0560 -15.0550 -13.7258 -13.7248 -7.6473 -7.6471 -2.4981 -2.4922 -1.8193 -1.8097 -1.2796 -1.2763 -1.0060 -0.9985 -0.9529 -0.9520 -0.5508 -0.5458 -0.2556 -0.2458 0.1487 0.1615 0.6961 0.7133 1.2192 1.2212 1.5359 1.5493 2.3730 2.3862 2.7727 2.7748 2.9634 2.9834 3.1078 3.1306 k = 0.3306 0.3306 0.5932 ( 3409 PWs) bands (ev): -15.9598 -15.9598 -15.5884 -15.5879 -15.0387 -15.0377 -13.7316 -13.7306 -7.6412 -7.6410 -2.5042 -2.4985 -1.8490 -1.8400 -1.2807 -1.2768 -1.0279 -1.0213 -0.9524 -0.9513 -0.5209 -0.5166 -0.2504 -0.2408 0.1336 0.1466 0.7252 0.7425 1.2371 1.2395 1.5430 1.5559 2.3547 2.3684 2.7695 2.7714 2.9650 2.9842 3.1116 3.1335 k = 0.3387 0.3386 0.5818 ( 3412 PWs) bands (ev): -15.9595 -15.9595 -15.6007 -15.6002 -15.0206 -15.0196 -13.7380 -13.7371 -7.6347 -7.6344 -2.5101 -2.5046 -1.8812 -1.8729 -1.2812 -1.2768 -1.0532 -1.0473 -0.9479 -0.9467 -0.4906 -0.4869 -0.2444 -0.2347 0.1151 0.1279 0.7569 0.7739 1.2559 1.2587 1.5509 1.5634 2.3357 2.3498 2.7654 2.7672 2.9657 2.9835 3.1172 3.1381 k = 0.3468 0.3467 0.5704 ( 3412 PWs) bands (ev): -15.9588 -15.9587 -15.6136 -15.6130 -15.0019 -15.0009 -13.7451 -13.7442 -7.6276 -7.6273 -2.5158 -2.5105 -1.9155 -1.9077 -1.2815 -1.2767 -1.0792 -1.0737 -0.9418 -0.9403 -0.4603 -0.4572 -0.2378 -0.2278 0.0940 0.1064 0.7903 0.8071 1.2751 1.2782 1.5599 1.5719 2.3163 2.3307 2.7603 2.7619 2.9654 2.9814 3.1248 3.1445 k = 0.3548 0.3548 0.5590 ( 3412 PWs) bands (ev): -15.9576 -15.9575 -15.6269 -15.6263 -14.9826 -14.9816 -13.7527 -13.7519 -7.6200 -7.6198 -2.5210 -2.5159 -1.9513 -1.9440 -1.2819 -1.2767 -1.1051 -1.0999 -0.9346 -0.9327 -0.4303 -0.4275 -0.2311 -0.2207 0.0714 0.0832 0.8251 0.8414 1.2940 1.2974 1.5701 1.5817 2.2967 2.3114 2.7542 2.7557 2.9641 2.9781 3.1344 3.1528 k = 0.3629 0.3628 0.5476 ( 3423 PWs) bands (ev): -15.9559 -15.9558 -15.6406 -15.6400 -14.9630 -14.9620 -13.7610 -13.7601 -7.6119 -7.6117 -2.5260 -2.5211 -1.9882 -1.9814 -1.2828 -1.2773 -1.1303 -1.1253 -0.9266 -0.9241 -0.4012 -0.3984 -0.2250 -0.2138 0.0485 0.0595 0.8605 0.8762 1.3122 1.3157 1.5819 1.5928 2.2769 2.2919 2.7471 2.7484 2.9619 2.9739 3.1457 3.1630 k = 0.3710 0.3709 0.5362 ( 3428 PWs) bands (ev): -15.9537 -15.9536 -15.6546 -15.6540 -14.9430 -14.9420 -13.7698 -13.7690 -7.6034 -7.6032 -2.5306 -2.5259 -2.0257 -2.0194 -1.2844 -1.2786 -1.1546 -1.1497 -0.9178 -0.9147 -0.3740 -0.3707 -0.2199 -0.2077 0.0269 0.0370 0.8961 0.9112 1.3290 1.3324 1.5954 1.6055 2.2572 2.2724 2.7389 2.7402 2.9591 2.9693 3.1586 3.1751 k = 0.3790 0.3789 0.5248 ( 3428 PWs) bands (ev): -15.9509 -15.9508 -15.6688 -15.6682 -14.9229 -14.9218 -13.7792 -13.7784 -7.5945 -7.5944 -2.5351 -2.5305 -2.0635 -2.0576 -1.2868 -1.2808 -1.1776 -1.1728 -0.9081 -0.9045 -0.3503 -0.3457 -0.2159 -0.2026 0.0083 0.0175 0.9315 0.9459 1.3439 1.3470 1.6107 1.6201 2.2377 2.2530 2.7298 2.7311 2.9561 2.9646 3.1729 3.1887 k = 0.3871 0.3870 0.5134 ( 3423 PWs) bands (ev): -15.9477 -15.9476 -15.6832 -15.6826 -14.9026 -14.9015 -13.7891 -13.7884 -7.5853 -7.5851 -2.5394 -2.5350 -2.1010 -2.0955 -1.2903 -1.2840 -1.1992 -1.1945 -0.8977 -0.8936 -0.3331 -0.3268 -0.2116 -0.1973 -0.0053 0.0030 0.9662 0.9798 1.3564 1.3592 1.6280 1.6366 2.2184 2.2339 2.7199 2.7212 2.9532 2.9602 3.1883 3.2038 k = 0.3952 0.3951 0.5020 ( 3412 PWs) bands (ev): -15.9441 -15.9439 -15.6976 -15.6970 -14.8822 -14.8811 -13.7996 -13.7989 -7.5757 -7.5755 -2.5439 -2.5396 -2.1378 -2.1327 -1.2948 -1.2885 -1.2192 -1.2146 -0.8864 -0.8819 -0.3267 -0.3188 -0.2030 -0.1888 -0.0129 -0.0053 1.0000 1.0125 1.3665 1.3687 1.6472 1.6548 2.1995 2.2152 2.7091 2.7105 2.9509 2.9566 3.2047 3.2200 k = 0.4032 0.4031 0.4906 ( 3412 PWs) bands (ev): -15.9401 -15.9399 -15.7119 -15.7114 -14.8618 -14.8608 -13.8105 -13.8099 -7.5658 -7.5656 -2.5488 -2.5447 -2.1733 -2.1685 -1.3006 -1.2942 -1.2375 -1.2331 -0.8745 -0.8697 -0.3341 -0.3253 -0.1870 -0.1742 -0.0141 -0.0072 1.0322 1.0436 1.3741 1.3755 1.6679 1.6747 2.1810 2.1970 2.6975 2.6992 2.9493 2.9542 3.2221 3.2371 k = 0.4113 0.4112 0.4792 ( 3414 PWs) bands (ev): -15.9359 -15.9357 -15.7260 -15.7255 -14.8414 -14.8404 -13.8220 -13.8214 -7.5557 -7.5555 -2.5545 -2.5507 -2.2069 -2.2026 -1.3076 -1.3012 -1.2538 -1.2496 -0.8619 -0.8568 -0.3536 -0.3445 -0.1646 -0.1536 -0.0101 -0.0036 1.0626 1.0725 1.3794 1.3801 1.6898 1.6959 2.1631 2.1793 2.6854 2.6872 2.9490 2.9532 3.2401 3.2551 k = 0.4194 0.4193 0.4678 ( 3411 PWs) bands (ev): -15.9315 -15.9313 -15.7397 -15.7392 -14.8211 -14.8201 -13.8339 -13.8334 -7.5453 -7.5451 -2.5616 -2.5580 -2.2380 -2.2341 -1.3162 -1.3099 -1.2679 -1.2639 -0.8488 -0.8435 -0.3817 -0.3725 -0.1387 -0.1290 -0.0021 0.0040 1.0903 1.0985 1.3823 1.3839 1.7125 1.7180 2.1458 2.1622 2.6726 2.6747 2.9502 2.9541 3.2588 3.2737 k = 0.4274 0.4273 0.4564 ( 3419 PWs) bands (ev): -15.9274 -15.9271 -15.7527 -15.7523 -14.8010 -14.7999 -13.8463 -13.8459 -7.5347 -7.5345 -2.5706 -2.5673 -2.2658 -2.2623 -1.3263 -1.3202 -1.2798 -1.2758 -0.8353 -0.8299 -0.4153 -0.4062 -0.1111 -0.1023 0.0088 0.0146 1.1145 1.1206 1.3841 1.3872 1.7357 1.7406 2.1293 2.1458 2.6593 2.6616 2.9533 2.9571 3.2779 3.2927 k = 0.4355 0.4354 0.4450 ( 3421 PWs) bands (ev): -15.9237 -15.9234 -15.7646 -15.7642 -14.7809 -14.7799 -13.8591 -13.8587 -7.5240 -7.5238 -2.5822 -2.5793 -2.2896 -2.2865 -1.3378 -1.3320 -1.2893 -1.2852 -0.8215 -0.8160 -0.4523 -0.4435 -0.0828 -0.0746 0.0215 0.0270 1.1342 1.1377 1.3861 1.3912 1.7589 1.7634 2.1135 2.1303 2.6454 2.6480 2.9585 2.9624 3.2975 3.3122 k = 0.4435 0.4434 0.4336 ( 3410 PWs) bands (ev): -15.9211 -15.9207 -15.7749 -15.7746 -14.7611 -14.7601 -13.8723 -13.8719 -7.5131 -7.5130 -2.5969 -2.5943 -2.3088 -2.3061 -1.3507 -1.3450 -1.2966 -1.2924 -0.8077 -0.8021 -0.4914 -0.4829 -0.0543 -0.0465 0.0353 0.0407 1.1478 1.1486 1.3897 1.3971 1.7819 1.7861 2.0985 2.1156 2.6311 2.6339 2.9662 2.9702 3.3174 3.3320 k = 0.4516 0.4515 0.4222 ( 3408 PWs) bands (ev): -15.9202 -15.9198 -15.7830 -15.7827 -14.7414 -14.7404 -13.8858 -13.8855 -7.5022 -7.5020 -2.6149 -2.6126 -2.3231 -2.3209 -1.3644 -1.3590 -1.3020 -1.2975 -0.7941 -0.7884 -0.5315 -0.5235 -0.0261 -0.0184 0.0498 0.0550 1.1523 1.1542 1.3964 1.4060 1.8044 1.8083 2.0845 2.1018 2.6162 2.6193 2.9765 2.9806 3.3374 3.3519 k = 0.4597 0.4596 0.4108 ( 3412 PWs) bands (ev): -15.9217 -15.9212 -15.7881 -15.7879 -14.7220 -14.7210 -13.8997 -13.8995 -7.4912 -7.4910 -2.6361 -2.6341 -2.3326 -2.3308 -1.3788 -1.3737 -1.3056 -1.3008 -0.7813 -0.7754 -0.5717 -0.5641 0.0017 0.0093 0.0645 0.0696 1.1484 1.1527 1.4069 1.4184 1.8263 1.8300 2.0715 2.0891 2.6008 2.6041 2.9893 2.9936 3.3576 3.3719 k = 0.4677 0.4676 0.3994 ( 3410 PWs) bands (ev): -15.9261 -15.9255 -15.7897 -15.7896 -14.7028 -14.7019 -13.9139 -13.9137 -7.4802 -7.4800 -2.6600 -2.6583 -2.3378 -2.3363 -1.3939 -1.3891 -1.3075 -1.3025 -0.7702 -0.7641 -0.6104 -0.6034 0.0289 0.0366 0.0793 0.0842 1.1373 1.1434 1.4213 1.4340 1.8473 1.8509 2.0595 2.0774 2.5848 2.5884 3.0049 3.0093 3.3778 3.3919 k = 0.4758 0.4757 0.3880 ( 3408 PWs) bands (ev): -15.9334 -15.9327 -15.7878 -15.7877 -14.6839 -14.6830 -13.9283 -13.9282 -7.4692 -7.4690 -2.6861 -2.6845 -2.3393 -2.3380 -1.4094 -1.4049 -1.3077 -1.3025 -0.7634 -0.7568 -0.6448 -0.6388 0.0553 0.0633 0.0939 0.0985 1.1199 1.1273 1.4389 1.4523 1.8674 1.8708 2.0487 2.0670 2.5684 2.5723 3.0229 3.0274 3.3979 3.4119 k = 0.4839 0.4838 0.3766 ( 3407 PWs) bands (ev): -15.9433 -15.9427 -15.7826 -15.7826 -14.6653 -14.6644 -13.9430 -13.9429 -7.4583 -7.4581 -2.7136 -2.7121 -2.3376 -2.3366 -1.4255 -1.4213 -1.3064 -1.3010 -0.7665 -0.7594 -0.6689 -0.6642 0.0807 0.0893 0.1083 0.1125 1.0972 1.1054 1.4587 1.4725 1.8863 1.8897 2.0393 2.0579 2.5515 2.5557 3.0434 3.0479 3.4180 3.4316 k = 0.4919 0.4918 0.3652 ( 3400 PWs) bands (ev): -15.9554 -15.9547 -15.7748 -15.7748 -14.6470 -14.6461 -13.9579 -13.9578 -7.4474 -7.4472 -2.7420 -2.7407 -2.3334 -2.3325 -1.4420 -1.4381 -1.3038 -1.2982 -0.7853 -0.7780 -0.6768 -0.6727 0.1047 0.1144 0.1228 0.1260 1.0701 1.0790 1.4801 1.4939 1.9039 1.9072 2.0315 2.0504 2.5343 2.5387 3.0661 3.0706 3.4378 3.4512 k = 0.5000 0.4999 0.3538 ( 3400 PWs) bands (ev): -15.9690 -15.9684 -15.7648 -15.7648 -14.6290 -14.6281 -13.9729 -13.9729 -7.4366 -7.4364 -2.7710 -2.7696 -2.3271 -2.3262 -1.4589 -1.4553 -1.3001 -1.2943 -0.8155 -0.8084 -0.6727 -0.6683 0.1255 0.1373 0.1387 0.1402 1.0396 1.0488 1.5023 1.5160 1.9198 1.9231 2.0256 2.0448 2.5167 2.5213 3.0906 3.0951 3.4573 3.4704 k = 0.5000 0.4999 0.3538 ( 3400 PWs) bands (ev): -15.9690 -15.9684 -15.7648 -15.7648 -14.6290 -14.6281 -13.9729 -13.9729 -7.4366 -7.4364 -2.7710 -2.7696 -2.3271 -2.3262 -1.4589 -1.4553 -1.3001 -1.2943 -0.8155 -0.8084 -0.6727 -0.6683 0.1255 0.1373 0.1387 0.1402 1.0396 1.0488 1.5023 1.5160 1.9198 1.9231 2.0256 2.0448 2.5167 2.5213 3.0906 3.0951 3.4573 3.4704 k = 0.5000 0.4999 0.3377 ( 3400 PWs) bands (ev): -15.9888 -15.9882 -15.7492 -15.7492 -14.6041 -14.6033 -13.9944 -13.9944 -7.4217 -7.4215 -2.8104 -2.8092 -2.3170 -2.3162 -1.4829 -1.4796 -1.2944 -1.2884 -0.8601 -0.8536 -0.6620 -0.6569 0.1500 0.1611 0.1626 0.1652 0.9927 1.0024 1.5335 1.5469 1.9406 1.9439 2.0195 2.0388 2.4918 2.4968 3.1281 3.1325 3.4841 3.4968 k = 0.5000 0.4999 0.3216 ( 3406 PWs) bands (ev): -16.0079 -16.0073 -15.7334 -15.7333 -14.5800 -14.5792 -14.0161 -14.0161 -7.4071 -7.4069 -2.8468 -2.8457 -2.3071 -2.3065 -1.5064 -1.5035 -1.2900 -1.2840 -0.8995 -0.8936 -0.6513 -0.6456 0.1713 0.1831 0.1846 0.1871 0.9430 0.9530 1.5638 1.5768 1.9608 1.9642 2.0147 2.0339 2.4673 2.4727 3.1682 3.1725 3.5100 3.5222 k = 0.5000 0.4999 0.3055 ( 3406 PWs) bands (ev): -16.0262 -16.0256 -15.7173 -15.7172 -14.5567 -14.5558 -14.0380 -14.0380 -7.3930 -7.3928 -2.8802 -2.8792 -2.2975 -2.2969 -1.5294 -1.5268 -1.2888 -1.2832 -0.9315 -0.9266 -0.6406 -0.6343 0.1895 0.2034 0.2045 0.2059 0.8909 0.9013 1.5929 1.6056 1.9803 1.9841 2.0114 2.0302 2.4435 2.4492 3.2104 3.2145 3.5350 3.5466 k = 0.5000 0.4999 0.2894 ( 3406 PWs) bands (ev): -16.0437 -16.0431 -15.7010 -15.7010 -14.5341 -14.5333 -14.0599 -14.0599 -7.3795 -7.3793 -2.9106 -2.9096 -2.2879 -2.2874 -1.5517 -1.5495 -1.2934 -1.2885 -0.9537 -0.9502 -0.6300 -0.6230 0.2043 0.2204 0.2220 0.2237 0.8371 0.8477 1.6210 1.6332 1.9969 2.0034 2.0117 2.0279 2.4203 2.4265 3.2539 3.2579 3.5588 3.5700 k = 0.5000 0.4999 0.2734 ( 3414 PWs) bands (ev): -16.0604 -16.0599 -15.6847 -15.6847 -14.5124 -14.5117 -14.0818 -14.0817 -7.3666 -7.3664 -2.9380 -2.9371 -2.2783 -2.2779 -1.5734 -1.5715 -1.3057 -1.3018 -0.9644 -0.9625 -0.6193 -0.6117 0.2156 0.2320 0.2390 0.2404 0.7821 0.7928 1.6478 1.6594 2.0025 2.0197 2.0238 2.0292 2.3981 2.4046 3.2982 3.3020 3.5816 3.5922 k = 0.5000 0.4999 0.2573 ( 3402 PWs) bands (ev): -16.0763 -16.0758 -15.6685 -15.6684 -14.4917 -14.4910 -14.1034 -14.1034 -7.3544 -7.3542 -2.9625 -2.9616 -2.2685 -2.2683 -1.5944 -1.5927 -1.3262 -1.3235 -0.9634 -0.9633 -0.6085 -0.6002 0.2233 0.2399 0.2544 0.2554 0.7265 0.7373 1.6733 1.6843 2.0032 2.0237 2.0416 2.0435 2.3769 2.3838 3.3426 3.3462 3.6033 3.6133 k = 0.5000 0.4999 0.2412 ( 3406 PWs) bands (ev): -16.0913 -16.0908 -15.6523 -15.6523 -14.4719 -14.4712 -14.1248 -14.1248 -7.3429 -7.3427 -2.9841 -2.9833 -2.2585 -2.2583 -1.6146 -1.6132 -1.3539 -1.3521 -0.9537 -0.9523 -0.5976 -0.5887 0.2275 0.2441 0.2681 0.2686 0.6712 0.6818 1.6972 1.7077 2.0043 2.0248 2.0596 2.0612 2.3568 2.3640 3.3866 3.3901 3.6238 3.6332 k = 0.5000 0.4999 0.2251 ( 3394 PWs) bands (ev): -16.1054 -16.1050 -15.6363 -15.6363 -14.4531 -14.4525 -14.1458 -14.1458 -7.3322 -7.3320 -3.0030 -3.0022 -2.2482 -2.2481 -1.6340 -1.6328 -1.3866 -1.3857 -0.9360 -0.9333 -0.5866 -0.5771 0.2283 0.2448 0.2797 0.2799 0.6167 0.6270 1.7196 1.7294 2.0063 2.0267 2.0772 2.0787 2.3380 2.3455 3.4298 3.4331 3.6432 3.6520 k = 0.5000 0.4999 0.2090 ( 3394 PWs) bands (ev): -16.1186 -16.1182 -15.6206 -15.6206 -14.4354 -14.4348 -14.1662 -14.1662 -7.3222 -7.3221 -3.0192 -3.0185 -2.2374 -2.2373 -1.6524 -1.6515 -1.4225 -1.4221 -0.9123 -0.9086 -0.5755 -0.5655 0.2256 0.2420 0.2883 0.2896 0.5643 0.5738 1.7402 1.7493 2.0094 2.0296 2.0942 2.0956 2.3203 2.3281 3.4717 3.4748 3.6614 3.6695 k = 0.5000 0.4999 0.1930 ( 3394 PWs) bands (ev): -16.1310 -16.1306 -15.6054 -15.6053 -14.4189 -14.4183 -14.1860 -14.1859 -7.3131 -7.3129 -3.0330 -3.0323 -2.2261 -2.2261 -1.6699 -1.6692 -1.4601 -1.4601 -0.8844 -0.8799 -0.5642 -0.5537 0.2198 0.2359 0.2936 0.2964 0.5151 0.5234 1.7589 1.7673 2.0137 2.0335 2.1104 2.1117 2.3040 2.3121 3.5118 3.5148 3.6784 3.6858 k = 0.5000 0.4999 0.1769 ( 3402 PWs) bands (ev): -16.1424 -16.1420 -15.5906 -15.5906 -14.4034 -14.4029 -14.2049 -14.2049 -7.3048 -7.3046 -3.0445 -3.0438 -2.2143 -2.2143 -1.6864 -1.6858 -1.4985 -1.4982 -0.8537 -0.8485 -0.5527 -0.5418 0.2111 0.2268 0.2938 0.2991 0.4714 0.4775 1.7758 1.7834 2.0189 2.0383 2.1257 2.1269 2.2891 2.2973 3.5498 3.5527 3.6942 3.7009 k = 0.5000 0.4999 0.1608 ( 3402 PWs) bands (ev): -16.1528 -16.1525 -15.5766 -15.5766 -14.3892 -14.3887 -14.2229 -14.2229 -7.2972 -7.2971 -3.0539 -3.0533 -2.2020 -2.2019 -1.7018 -1.7014 -1.5366 -1.5362 -0.8211 -0.8155 -0.5411 -0.5299 0.1998 0.2150 0.2863 0.2949 0.4365 0.4394 1.7907 1.7976 2.0252 2.0439 2.1401 2.1411 2.2755 2.2838 3.5853 3.5882 3.7089 3.7149 k = 0.5000 0.4999 0.1447 ( 3402 PWs) bands (ev): -16.1623 -16.1620 -15.5633 -15.5633 -14.3762 -14.3757 -14.2398 -14.2397 -7.2905 -7.2904 -3.0615 -3.0609 -2.1891 -2.1890 -1.7161 -1.7158 -1.5737 -1.5733 -0.7875 -0.7816 -0.5293 -0.5181 0.1862 0.2008 0.2686 0.2805 0.4129 0.4133 1.8036 1.8098 2.0322 2.0501 2.1533 2.1542 2.2632 2.2716 3.6181 3.6209 3.7225 3.7276 k = 0.5000 0.4999 0.1286 ( 3402 PWs) bands (ev): -16.1708 -16.1706 -15.5510 -15.5509 -14.3644 -14.3640 -14.2554 -14.2554 -7.2845 -7.2844 -3.0674 -3.0669 -2.1758 -2.1757 -1.7291 -1.7289 -1.6096 -1.6090 -0.7538 -0.7478 -0.5176 -0.5064 0.1710 0.1847 0.2419 0.2557 0.3988 0.4012 1.8146 1.8201 2.0398 2.0567 2.1654 2.1662 2.2523 2.2606 3.6477 3.6505 3.7350 3.7393 k = 0.5000 0.4999 0.1126 ( 3404 PWs) bands (ev): -16.1784 -16.1782 -15.5397 -15.5396 -14.3540 -14.3537 -14.2696 -14.2696 -7.2794 -7.2793 -3.0719 -3.0715 -2.1621 -2.1620 -1.7408 -1.7407 -1.6435 -1.6430 -0.7207 -0.7147 -0.5059 -0.4950 0.1546 0.1673 0.2106 0.2246 0.3932 0.3962 1.8239 1.8287 2.0477 2.0635 2.1763 2.1770 2.2427 2.2507 3.6739 3.6767 3.7466 3.7500 k = 0.5000 0.4999 0.0965 ( 3408 PWs) bands (ev): -16.1849 -16.1847 -15.5295 -15.5295 -14.3449 -14.3446 -14.2823 -14.2823 -7.2749 -7.2749 -3.0753 -3.0749 -2.1484 -2.1483 -1.7512 -1.7511 -1.6753 -1.6748 -0.6890 -0.6833 -0.4945 -0.4842 0.1378 0.1493 0.1789 0.1921 0.3921 0.3949 1.8316 1.8357 2.0557 2.0701 2.1858 2.1865 2.2344 2.2420 3.6965 3.6992 3.7573 3.7598 k = 0.5000 0.4999 0.0804 ( 3408 PWs) bands (ev): -16.1905 -16.1903 -15.5207 -15.5207 -14.3371 -14.3369 -14.2933 -14.2933 -7.2712 -7.2712 -3.0777 -3.0774 -2.1350 -2.1349 -1.7601 -1.7601 -1.7042 -1.7037 -0.6596 -0.6543 -0.4836 -0.4742 0.1213 0.1315 0.1492 0.1611 0.3928 0.3953 1.8378 1.8413 2.0635 2.0761 2.1940 2.1946 2.2273 2.2344 3.7150 3.7177 3.7671 3.7689 k = 0.5000 0.4999 0.0643 ( 3412 PWs) bands (ev): -16.1950 -16.1949 -15.5134 -15.5133 -14.3307 -14.3305 -14.3025 -14.3024 -7.2683 -7.2682 -3.0793 -3.0791 -2.1223 -2.1222 -1.7675 -1.7675 -1.7297 -1.7293 -0.6335 -0.6288 -0.4736 -0.4654 0.1060 0.1145 0.1234 0.1335 0.3942 0.3962 1.8427 1.8455 2.0707 2.0814 2.2008 2.2013 2.2217 2.2279 3.7296 3.7321 3.7760 3.7771 k = 0.5000 0.4999 0.0482 ( 3402 PWs) bands (ev): -16.1986 -16.1985 -15.5075 -15.5075 -14.3258 -14.3256 -14.3097 -14.3097 -7.2659 -7.2659 -3.0804 -3.0802 -2.1110 -2.1110 -1.7734 -1.7733 -1.7509 -1.7506 -0.6114 -0.6076 -0.4648 -0.4582 0.0930 0.0994 0.1028 0.1105 0.3956 0.3972 1.8464 1.8485 2.0771 2.0855 2.2061 2.2065 2.2174 2.2225 3.7404 3.7425 3.7838 3.7844 k = 0.5000 0.4999 0.0322 ( 3390 PWs) bands (ev): -16.2011 -16.2010 -15.5032 -15.5032 -14.3222 -14.3221 -14.3150 -14.3150 -7.2643 -7.2643 -3.0811 -3.0809 -2.1020 -2.1020 -1.7777 -1.7776 -1.7671 -1.7668 -0.5946 -0.5919 -0.4576 -0.4530 0.0831 0.0863 0.0887 0.0929 0.3969 0.3979 1.8491 1.8505 2.0823 2.0882 2.2099 2.2103 2.2145 2.2183 3.7478 3.7493 3.7898 3.7901 k = 0.5000 0.4999 0.0161 ( 3378 PWs) bands (ev): -16.2026 -16.2026 -15.5006 -15.5006 -14.3201 -14.3201 -14.3181 -14.3180 -7.2633 -7.2633 -3.0814 -3.0813 -2.0961 -2.0961 -1.7806 -1.7805 -1.7769 -1.7767 -0.5837 -0.5823 -0.4526 -0.4503 0.0772 0.0778 0.0804 0.0815 0.3979 0.3984 1.8509 1.8516 2.0862 2.0892 2.2122 2.2126 2.2132 2.2154 3.7522 3.7530 3.7937 3.7938 k = 0.5000 0.4999 0.0000 ( 3378 PWs) bands (ev): -16.2031 -16.2031 -15.4998 -15.4998 -14.3197 -14.3197 -14.3188 -14.3188 -7.2630 -7.2630 -3.0815 -3.0815 -2.0941 -2.0941 -1.7822 -1.7822 -1.7795 -1.7795 -0.5796 -0.5796 -0.4501 -0.4501 0.0753 0.0753 0.0774 0.0774 0.3983 0.3983 1.8517 1.8517 2.0886 2.0886 2.2128 2.2128 2.2139 2.2139 3.7539 3.7539 3.7951 3.7951 k = 0.0000 0.0000 0.7072 ( 3378 PWs) bands (ev): -15.9539 -15.9539 -15.5201 -15.5201 -15.1424 -15.1424 -13.6993 -13.6993 -7.6719 -7.6719 -2.5279 -2.5279 -1.6335 -1.6335 -1.1970 -1.1970 -0.8871 -0.8871 -0.8063 -0.8063 -0.7569 -0.7569 -0.6477 -0.6477 0.2759 0.2759 0.7756 0.7756 1.3438 1.3438 1.4261 1.4261 2.2798 2.2798 2.8850 2.8850 2.9251 2.9251 3.1091 3.1091 k = 0.0114 0.0114 0.7072 ( 3384 PWs) bands (ev): -15.9539 -15.9539 -15.5201 -15.5201 -15.1424 -15.1423 -13.6994 -13.6993 -7.6719 -7.6719 -2.5277 -2.5273 -1.6342 -1.6333 -1.1974 -1.1973 -0.8877 -0.8874 -0.8056 -0.8053 -0.7574 -0.7572 -0.6476 -0.6466 0.2770 0.2779 0.7723 0.7734 1.3430 1.3430 1.4258 1.4278 2.2804 2.2810 2.8845 2.8847 2.9248 2.9257 3.1084 3.1099 k = 0.0227 0.0227 0.7072 ( 3390 PWs) bands (ev): -15.9538 -15.9538 -15.5201 -15.5201 -15.1424 -15.1423 -13.6994 -13.6993 -7.6720 -7.6719 -2.5269 -2.5261 -1.6354 -1.6337 -1.1986 -1.1984 -0.8892 -0.8887 -0.8030 -0.8025 -0.7587 -0.7583 -0.6460 -0.6440 0.2811 0.2829 0.7637 0.7658 1.3406 1.3407 1.4269 1.4309 2.2828 2.2842 2.8833 2.8837 2.9248 2.9265 3.1078 3.1107 k = 0.0341 0.0341 0.7072 ( 3402 PWs) bands (ev): -15.9538 -15.9538 -15.5202 -15.5202 -15.1424 -15.1423 -13.6995 -13.6993 -7.6720 -7.6720 -2.5254 -2.5242 -1.6371 -1.6346 -1.2004 -1.2001 -0.8917 -0.8909 -0.7990 -0.7982 -0.7607 -0.7602 -0.6429 -0.6399 0.2881 0.2908 0.7499 0.7530 1.3366 1.3368 1.4294 1.4351 2.2871 2.2891 2.8813 2.8818 2.9250 2.9277 3.1072 3.1116 k = 0.0455 0.0454 0.7072 ( 3414 PWs) bands (ev): -15.9537 -15.9537 -15.5203 -15.5203 -15.1424 -15.1422 -13.6996 -13.6993 -7.6721 -7.6720 -2.5233 -2.5217 -1.6394 -1.6360 -1.2028 -1.2023 -0.8951 -0.8942 -0.7937 -0.7930 -0.7629 -0.7626 -0.6380 -0.6340 0.2979 0.3015 0.7314 0.7352 1.3312 1.3314 1.4329 1.4403 2.2930 2.2956 2.8785 2.8792 2.9255 2.9292 3.1068 3.1126 k = 0.0568 0.0568 0.7072 ( 3408 PWs) bands (ev): -15.9536 -15.9536 -15.5204 -15.5204 -15.1424 -15.1421 -13.6997 -13.6993 -7.6722 -7.6721 -2.5206 -2.5186 -1.6421 -1.6379 -1.2056 -1.2051 -0.8994 -0.8984 -0.7877 -0.7874 -0.7655 -0.7651 -0.6309 -0.6260 0.3102 0.3146 0.7084 0.7129 1.3243 1.3245 1.4375 1.4463 2.3006 2.3038 2.8751 2.8759 2.9263 2.9310 3.1063 3.1136 k = 0.0682 0.0682 0.7072 ( 3408 PWs) bands (ev): -15.9535 -15.9535 -15.5205 -15.5205 -15.1424 -15.1421 -13.6998 -13.6993 -7.6723 -7.6722 -2.5174 -2.5150 -1.6453 -1.6402 -1.2088 -1.2081 -0.9047 -0.9036 -0.7826 -0.7814 -0.7685 -0.7664 -0.6214 -0.6156 0.3249 0.3301 0.6815 0.6865 1.3160 1.3163 1.4427 1.4528 2.3096 2.3133 2.8709 2.8718 2.9272 2.9330 3.1060 3.1147 k = 0.0795 0.0795 0.7072 ( 3404 PWs) bands (ev): -15.9534 -15.9534 -15.5207 -15.5206 -15.1424 -15.1420 -13.6999 -13.6993 -7.6724 -7.6723 -2.5136 -2.5108 -1.6489 -1.6430 -1.2122 -1.2115 -0.9108 -0.9097 -0.7803 -0.7754 -0.7716 -0.7654 -0.6090 -0.6024 0.3416 0.3475 0.6512 0.6565 1.3065 1.3067 1.4483 1.4595 2.3198 2.3240 2.8661 2.8671 2.9284 2.9352 3.1057 3.1158 k = 0.0909 0.0909 0.7072 ( 3402 PWs) bands (ev): -15.9533 -15.9533 -15.5208 -15.5208 -15.1424 -15.1419 -13.7000 -13.6994 -7.6726 -7.6724 -2.5094 -2.5062 -1.6529 -1.6462 -1.2157 -1.2149 -0.9177 -0.9167 -0.7806 -0.7746 -0.7699 -0.7624 -0.5935 -0.5863 0.3599 0.3666 0.6179 0.6233 1.2957 1.2959 1.4542 1.4663 2.3311 2.3357 2.8607 2.8617 2.9297 2.9376 3.1054 3.1169 k = 0.1023 0.1022 0.7072 ( 3406 PWs) bands (ev): -15.9531 -15.9531 -15.5210 -15.5210 -15.1424 -15.1419 -13.7001 -13.6994 -7.6727 -7.6725 -2.5049 -2.5013 -1.6572 -1.6497 -1.2192 -1.2183 -0.9252 -0.9243 -0.7821 -0.7774 -0.7652 -0.7587 -0.5749 -0.5673 0.3797 0.3870 0.5820 0.5875 1.2840 1.2841 1.4602 1.4729 2.3432 2.3482 2.8547 2.8558 2.9311 2.9401 3.1052 3.1181 k = 0.1136 0.1136 0.7072 ( 3398 PWs) bands (ev): -15.9530 -15.9530 -15.5212 -15.5211 -15.1423 -15.1418 -13.7002 -13.6995 -7.6729 -7.6727 -2.5001 -2.4961 -1.6618 -1.6535 -1.2226 -1.2217 -0.9332 -0.9325 -0.7838 -0.7798 -0.7613 -0.7555 -0.5534 -0.5453 0.4004 0.4083 0.5441 0.5495 1.2713 1.2713 1.4661 1.4794 2.3559 2.3613 2.8483 2.8494 2.9326 2.9427 3.1051 3.1194 k = 0.1250 0.1250 0.7072 ( 3402 PWs) bands (ev): -15.9528 -15.9528 -15.5214 -15.5213 -15.1423 -15.1417 -13.7003 -13.6995 -7.6730 -7.6728 -2.4951 -2.4907 -1.6666 -1.6576 -1.2259 -1.2249 -0.9415 -0.9409 -0.7853 -0.7819 -0.7583 -0.7530 -0.5291 -0.5207 0.4217 0.4300 0.5048 0.5098 1.2578 1.2579 1.4718 1.4856 2.3690 2.3747 2.8414 2.8427 2.9341 2.9453 3.1050 3.1206 k = 0.1364 0.1363 0.7072 ( 3394 PWs) bands (ev): -15.9527 -15.9527 -15.5215 -15.5215 -15.1423 -15.1417 -13.7004 -13.6996 -7.6732 -7.6730 -2.4900 -2.4852 -1.6715 -1.6617 -1.2291 -1.2280 -0.9498 -0.9493 -0.7867 -0.7837 -0.7561 -0.7511 -0.5024 -0.4937 0.4423 0.4484 0.4678 0.4698 1.2437 1.2440 1.4772 1.4913 2.3822 2.3882 2.8343 2.8356 2.9356 2.9478 3.1050 3.1218 k = 0.1477 0.1477 0.7072 ( 3394 PWs) bands (ev): -15.9525 -15.9525 -15.5217 -15.5217 -15.1423 -15.1416 -13.7005 -13.6996 -7.6733 -7.6731 -2.4849 -2.4797 -1.6764 -1.6660 -1.2319 -1.2308 -0.9580 -0.9576 -0.7878 -0.7852 -0.7544 -0.7498 -0.4737 -0.4648 0.4196 0.4249 0.4668 0.4771 1.2293 1.2298 1.4822 1.4966 2.3954 2.4017 2.8269 2.8284 2.9371 2.9503 3.1050 3.1230 k = 0.1591 0.1591 0.7072 ( 3394 PWs) bands (ev): -15.9524 -15.9524 -15.5219 -15.5218 -15.1422 -15.1415 -13.7007 -13.6997 -7.6734 -7.6732 -2.4799 -2.4744 -1.6812 -1.6701 -1.2345 -1.2334 -0.9658 -0.9656 -0.7887 -0.7864 -0.7533 -0.7489 -0.4434 -0.4342 0.3781 0.3830 0.4875 0.4984 1.2148 1.2156 1.4868 1.5015 2.4082 2.4147 2.8196 2.8211 2.9385 2.9526 3.1051 3.1241 k = 0.1705 0.1704 0.7072 ( 3406 PWs) bands (ev): -15.9523 -15.9522 -15.5220 -15.5220 -15.1422 -15.1415 -13.7008 -13.6997 -7.6736 -7.6733 -2.4752 -2.4694 -1.6859 -1.6742 -1.2369 -1.2357 -0.9730 -0.9730 -0.7893 -0.7873 -0.7525 -0.7484 -0.4121 -0.4025 0.3363 0.3408 0.5078 0.5192 1.2006 1.2016 1.4910 1.5057 2.4204 2.4272 2.8123 2.8140 2.9399 2.9548 3.1051 3.1251 k = 0.1818 0.1818 0.7072 ( 3402 PWs) bands (ev): -15.9521 -15.9521 -15.5222 -15.5221 -15.1422 -15.1414 -13.7008 -13.6998 -7.6737 -7.6735 -2.4709 -2.4647 -1.6902 -1.6780 -1.2389 -1.2377 -0.9797 -0.9797 -0.7899 -0.7881 -0.7520 -0.7482 -0.3803 -0.3703 0.2953 0.2992 0.5268 0.5388 1.1869 1.1883 1.4946 1.5095 2.4318 2.4388 2.8054 2.8072 2.9410 2.9567 3.1052 3.1261 k = 0.1932 0.1931 0.7072 ( 3414 PWs) bands (ev): -15.9520 -15.9520 -15.5223 -15.5222 -15.1421 -15.1414 -13.7009 -13.6998 -7.6738 -7.6736 -2.4670 -2.4605 -1.6941 -1.6814 -1.2407 -1.2394 -0.9855 -0.9855 -0.7902 -0.7887 -0.7517 -0.7481 -0.3488 -0.3384 0.2559 0.2592 0.5441 0.5566 1.1743 1.1760 1.4977 1.5127 2.4420 2.4493 2.7989 2.8009 2.9421 2.9584 3.1053 3.1269 k = 0.2045 0.2045 0.7072 ( 3406 PWs) bands (ev): -15.9519 -15.9519 -15.5224 -15.5224 -15.1421 -15.1413 -13.7010 -13.6999 -7.6739 -7.6736 -2.4636 -2.4570 -1.6974 -1.6843 -1.2421 -1.2408 -0.9905 -0.9903 -0.7905 -0.7891 -0.7516 -0.7481 -0.3187 -0.3077 0.2192 0.2219 0.5592 0.5722 1.1631 1.1651 1.5003 1.5153 2.4509 2.4584 2.7932 2.7954 2.9429 2.9598 3.1054 3.1277 k = 0.2159 0.2159 0.7072 ( 3406 PWs) bands (ev): -15.9519 -15.9518 -15.5225 -15.5224 -15.1421 -15.1413 -13.7010 -13.6999 -7.6740 -7.6737 -2.4609 -2.4541 -1.7001 -1.6867 -1.2432 -1.2419 -0.9944 -0.9942 -0.7907 -0.7894 -0.7515 -0.7481 -0.2915 -0.2798 0.1869 0.1888 0.5716 0.5850 1.1537 1.1560 1.5023 1.5174 2.4582 2.4658 2.7885 2.7907 2.9436 2.9609 3.1055 3.1283 k = 0.2273 0.2272 0.7072 ( 3406 PWs) bands (ev): -15.9518 -15.9518 -15.5226 -15.5225 -15.1421 -15.1413 -13.7011 -13.6999 -7.6740 -7.6738 -2.4589 -2.4519 -1.7022 -1.6885 -1.2440 -1.2427 -0.9972 -0.9970 -0.7908 -0.7896 -0.7515 -0.7482 -0.2692 -0.2568 0.1608 0.1621 0.5809 0.5946 1.1466 1.1492 1.5038 1.5189 2.4636 2.4713 2.7849 2.7873 2.9441 2.9618 3.1055 3.1287 k = 0.2386 0.2386 0.7072 ( 3400 PWs) bands (ev): -15.9518 -15.9517 -15.5226 -15.5225 -15.1421 -15.1413 -13.7011 -13.6999 -7.6740 -7.6738 -2.4577 -2.4506 -1.7034 -1.6896 -1.2444 -1.2432 -0.9990 -0.9987 -0.7909 -0.7897 -0.7515 -0.7482 -0.2542 -0.2414 0.1436 0.1443 0.5866 0.6005 1.1422 1.1449 1.5046 1.5198 2.4669 2.4748 2.7827 2.7851 2.9444 2.9623 3.1056 3.1289 k = 0.2500 0.2499 0.7072 ( 3400 PWs) bands (ev): -15.9518 -15.9517 -15.5226 -15.5226 -15.1421 -15.1413 -13.7011 -13.6999 -7.6741 -7.6738 -2.4573 -2.4502 -1.7038 -1.6900 -1.2446 -1.2433 -0.9995 -0.9993 -0.7909 -0.7898 -0.7515 -0.7482 -0.2489 -0.2358 0.1376 0.1380 0.5885 0.6025 1.1407 1.1435 1.5049 1.5201 2.4680 2.4759 2.7819 2.7844 2.9445 2.9624 3.1056 3.1290 Writing output data file AlPO4.save init_run : 3.35s CPU 11.17s WALL ( 1 calls) electrons : 314.41s CPU 321.36s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.41s CPU 1.51s WALL ( 1 calls) Called by electrons: c_bands : 314.38s CPU 320.89s WALL ( 1 calls) v_of_rho : 0.19s CPU 1.02s WALL ( 1 calls) v_h : 0.01s CPU 0.13s WALL ( 1 calls) v_xc : 0.18s CPU 0.62s WALL ( 1 calls) newd : 0.29s CPU 0.48s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.09s WALL ( 333 calls) cegterg : 263.77s CPU 265.97s WALL ( 333 calls) Called by sum_band: Called by *egterg: h_psi : 154.68s CPU 158.82s WALL ( 5669 calls) s_psi : 13.70s CPU 13.85s WALL ( 5669 calls) g_psi : 0.35s CPU 0.44s WALL ( 5003 calls) cdiaghg : 68.61s CPU 67.87s WALL ( 5336 calls) cegterg:over : 23.97s CPU 22.27s WALL ( 5003 calls) cegterg:upda : 3.68s CPU 5.14s WALL ( 5003 calls) cegterg:last : 3.99s CPU 4.57s WALL ( 1497 calls) Called by h_psi: h_psi:vloc : 126.71s CPU 129.72s WALL ( 5669 calls) h_psi:vnl : 27.88s CPU 28.77s WALL ( 5669 calls) add_vuspsi : 8.25s CPU 10.42s WALL ( 5669 calls) General routines calbec : 19.61s CPU 18.31s WALL ( 5669 calls) fft : 0.16s CPU 0.89s WALL ( 19 calls) ffts : 0.02s CPU 0.02s WALL ( 4 calls) fftw : 119.13s CPU 121.52s WALL ( 756240 calls) interpolate : 0.05s CPU 0.05s WALL ( 4 calls) davcio : 0.03s CPU 4.48s WALL ( 666 calls) Parallel routines fft_scatter : 76.93s CPU 79.06s WALL ( 756263 calls) PWSCF : 6m 2.44s CPU 7m40.19s WALL This run was terminated on: 12:51:38 12Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=