Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:35: 6 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./BaAl4.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 42 12 970 672 108 Max 55 43 13 972 689 110 Sum 1949 1539 451 34927 24533 3903 bravais-lattice index = 14 lattice parameter (alat) = 12.1646 a.u. unit-cell volume = 775.8023 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.164561 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.751403 celldm(5)= -0.751403 celldm(6)= 0.502807 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.502807 0.864399 0.000000 ) a(3) = ( -0.751403 -0.432199 0.498595 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.581684 1.002819 ) b(2) = ( 0.000000 1.156873 1.002819 ) b(3) = ( 0.000000 0.000000 2.005637 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Al 3.00 26.98150 Al( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 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 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 321 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031153 k( 2) = ( 0.0000000 0.0000000 0.0204657), wk = 0.0031153 k( 3) = ( 0.0000000 0.0000000 0.0409314), wk = 0.0031153 k( 4) = ( 0.0000000 0.0000000 0.0613971), wk = 0.0031153 k( 5) = ( 0.0000000 0.0000000 0.0818628), wk = 0.0031153 k( 6) = ( 0.0000000 0.0000000 0.1023284), wk = 0.0031153 k( 7) = ( 0.0000000 0.0000000 0.1227941), wk = 0.0031153 k( 8) = ( 0.0000000 0.0000000 0.1432598), wk = 0.0031153 k( 9) = ( 0.0000000 0.0000000 0.1637255), wk = 0.0031153 k( 10) = ( 0.0000000 0.0000000 0.1841912), wk = 0.0031153 k( 11) = ( 0.0000000 0.0000000 0.2046569), wk = 0.0031153 k( 12) = ( 0.0000000 0.0000000 0.2251226), wk = 0.0031153 k( 13) = ( 0.0000000 0.0000000 0.2455883), wk = 0.0031153 k( 14) = ( 0.0000000 0.0000000 0.2660539), wk = 0.0031153 k( 15) = ( 0.0000000 0.0000000 0.2865196), wk = 0.0031153 k( 16) = ( 0.0000000 0.0000000 0.3069853), wk = 0.0031153 k( 17) = ( 0.0000000 0.0000000 0.3274510), wk = 0.0031153 k( 18) = ( 0.0000000 0.0000000 0.3479167), wk = 0.0031153 k( 19) = ( 0.0000000 0.0000000 0.3683824), wk = 0.0031153 k( 20) = ( 0.0000000 0.0000000 0.3888481), wk = 0.0031153 k( 21) = ( 0.0000000 0.0000000 0.4093138), wk = 0.0031153 k( 22) = ( 0.0000000 0.0000000 0.4297794), wk = 0.0031153 k( 23) = ( 0.0000000 0.0000000 0.4502451), wk = 0.0031153 k( 24) = ( 0.0000000 0.0000000 0.4707108), wk = 0.0031153 k( 25) = ( 0.0000000 0.0000000 0.4911765), wk = 0.0031153 k( 26) = ( 0.0000000 0.0000000 0.5116422), wk = 0.0031153 k( 27) = ( 0.0000000 0.0000000 0.5321079), wk = 0.0031153 k( 28) = ( 0.0000000 0.0000000 0.5525736), wk = 0.0031153 k( 29) = ( 0.0000000 0.0000000 0.5730393), wk = 0.0031153 k( 30) = ( 0.0000000 0.0000000 0.5935050), wk = 0.0031153 k( 31) = ( 0.0000000 0.0000000 0.6139706), wk = 0.0031153 k( 32) = ( 0.0000000 0.0000000 0.6344363), wk = 0.0031153 k( 33) = ( 0.0000000 0.0000000 0.6549020), wk = 0.0031153 k( 34) = ( 0.0000000 0.0000000 0.6753677), wk = 0.0031153 k( 35) = ( 0.0000000 0.0000000 0.6958334), wk = 0.0031153 k( 36) = ( 0.0000000 0.0000000 0.7162991), wk = 0.0031153 k( 37) = ( 0.0000000 0.0000000 0.7367648), wk = 0.0031153 k( 38) = ( 0.0000000 0.0000000 0.7572305), wk = 0.0031153 k( 39) = ( 0.0000000 0.0000000 0.7776961), wk = 0.0031153 k( 40) = ( 0.0000000 0.0000000 0.7981618), wk = 0.0031153 k( 41) = ( 0.0000000 0.0000000 0.8186275), wk = 0.0031153 k( 42) = ( 0.0000000 0.0000000 0.8390932), wk = 0.0031153 k( 43) = ( 0.0000000 0.0000000 0.8595589), wk = 0.0031153 k( 44) = ( 0.0000000 0.0000000 0.8800246), wk = 0.0031153 k( 45) = ( 0.0000000 0.0000000 0.9004903), wk = 0.0031153 k( 46) = ( 0.0000000 0.0000000 0.9209560), wk = 0.0031153 k( 47) = ( 0.0000000 0.0000000 0.9414217), wk = 0.0031153 k( 48) = ( 0.0000000 0.0000000 0.9618874), wk = 0.0031153 k( 49) = ( 0.0000000 0.0000000 0.9823530), wk = 0.0031153 k( 50) = ( 0.0000000 0.0000000 1.0028187), wk = 0.0031153 k( 51) = ( 0.0000000 0.0000000 1.0028187), wk = 0.0031153 k( 52) = ( -0.0091901 0.0159775 1.0028187), wk = 0.0031153 k( 53) = ( -0.0183802 0.0319550 1.0028187), wk = 0.0031153 k( 54) = ( -0.0275703 0.0479325 1.0028187), wk = 0.0031153 k( 55) = ( -0.0367603 0.0639100 1.0028187), wk = 0.0031153 k( 56) = ( -0.0459504 0.0798874 1.0028187), wk = 0.0031153 k( 57) = ( -0.0551405 0.0958649 1.0028187), wk = 0.0031153 k( 58) = ( -0.0643306 0.1118424 1.0028187), wk = 0.0031153 k( 59) = ( -0.0735207 0.1278199 1.0028187), wk = 0.0031153 k( 60) = ( -0.0827107 0.1437974 1.0028187), wk = 0.0031153 k( 61) = ( -0.0827107 0.1437974 1.0028187), wk = 0.0031153 k( 62) = ( -0.0899054 0.1563057 0.9883889), wk = 0.0031153 k( 63) = ( -0.0971000 0.1688140 0.9739590), wk = 0.0031153 k( 64) = ( -0.1042947 0.1813223 0.9595292), wk = 0.0031153 k( 65) = ( -0.1114893 0.1938306 0.9450993), wk = 0.0031153 k( 66) = ( -0.1186840 0.2063389 0.9306695), wk = 0.0031153 k( 67) = ( -0.1258786 0.2188472 0.9162397), wk = 0.0031153 k( 68) = ( -0.1330733 0.2313555 0.9018098), wk = 0.0031153 k( 69) = ( -0.1402679 0.2438638 0.8873800), wk = 0.0031153 k( 70) = ( -0.1474625 0.2563721 0.8729501), wk = 0.0031153 k( 71) = ( -0.1546572 0.2688804 0.8585203), wk = 0.0031153 k( 72) = ( -0.1618518 0.2813887 0.8440904), wk = 0.0031153 k( 73) = ( -0.1690465 0.2938970 0.8296606), wk = 0.0031153 k( 74) = ( -0.1762411 0.3064053 0.8152307), wk = 0.0031153 k( 75) = ( -0.1834357 0.3189135 0.8008009), wk = 0.0031153 k( 76) = ( -0.1906304 0.3314219 0.7863711), wk = 0.0031153 k( 77) = ( -0.1978250 0.3439302 0.7719412), wk = 0.0031153 k( 78) = ( -0.2050197 0.3564384 0.7575114), wk = 0.0031153 k( 79) = ( -0.2122143 0.3689467 0.7430815), wk = 0.0031153 k( 80) = ( -0.2194090 0.3814551 0.7286517), wk = 0.0031153 k( 81) = ( -0.2266036 0.3939633 0.7142219), wk = 0.0031153 k( 82) = ( -0.2337982 0.4064716 0.6997920), wk = 0.0031153 k( 83) = ( -0.2409929 0.4189799 0.6853622), wk = 0.0031153 k( 84) = ( -0.2481875 0.4314882 0.6709323), wk = 0.0031153 k( 85) = ( -0.2553822 0.4439965 0.6565025), wk = 0.0031153 k( 86) = ( -0.2625768 0.4565048 0.6420726), wk = 0.0031153 k( 87) = ( -0.2697715 0.4690131 0.6276428), wk = 0.0031153 k( 88) = ( -0.2769661 0.4815214 0.6132129), wk = 0.0031153 k( 89) = ( -0.2841607 0.4940297 0.5987831), wk = 0.0031153 k( 90) = ( -0.2913554 0.5065380 0.5843533), wk = 0.0031153 k( 91) = ( -0.2913554 0.5065380 0.5843533), wk = 0.0031153 k( 92) = ( -0.2842492 0.4941834 0.5701007), wk = 0.0031153 k( 93) = ( -0.2771429 0.4818289 0.5558482), wk = 0.0031153 k( 94) = ( -0.2700367 0.4694743 0.5415957), wk = 0.0031153 k( 95) = ( -0.2629305 0.4571197 0.5273432), wk = 0.0031153 k( 96) = ( -0.2558242 0.4447651 0.5130907), wk = 0.0031153 k( 97) = ( -0.2487180 0.4324105 0.4988381), wk = 0.0031153 k( 98) = ( -0.2416118 0.4200559 0.4845856), wk = 0.0031153 k( 99) = ( -0.2345056 0.4077013 0.4703331), wk = 0.0031153 k( 100) = ( -0.2273993 0.3953468 0.4560806), wk = 0.0031153 k( 101) = ( -0.2202931 0.3829922 0.4418281), wk = 0.0031153 k( 102) = ( -0.2131869 0.3706376 0.4275755), wk = 0.0031153 k( 103) = ( -0.2060806 0.3582830 0.4133230), wk = 0.0031153 k( 104) = ( -0.1989744 0.3459284 0.3990705), wk = 0.0031153 k( 105) = ( -0.1918682 0.3335738 0.3848180), wk = 0.0031153 k( 106) = ( -0.1847620 0.3212192 0.3705655), wk = 0.0031153 k( 107) = ( -0.1776557 0.3088647 0.3563130), wk = 0.0031153 k( 108) = ( -0.1705495 0.2965101 0.3420604), wk = 0.0031153 k( 109) = ( -0.1634433 0.2841555 0.3278079), wk = 0.0031153 k( 110) = ( -0.1563370 0.2718009 0.3135554), wk = 0.0031153 k( 111) = ( -0.1492308 0.2594463 0.2993029), wk = 0.0031153 k( 112) = ( -0.1421246 0.2470917 0.2850504), wk = 0.0031153 k( 113) = ( -0.1350184 0.2347371 0.2707979), wk = 0.0031153 k( 114) = ( -0.1279121 0.2223826 0.2565453), wk = 0.0031153 k( 115) = ( -0.1208059 0.2100280 0.2422928), wk = 0.0031153 k( 116) = ( -0.1136997 0.1976734 0.2280403), wk = 0.0031153 k( 117) = ( -0.1065934 0.1853188 0.2137878), wk = 0.0031153 k( 118) = ( -0.0994872 0.1729642 0.1995353), wk = 0.0031153 k( 119) = ( -0.0923810 0.1606096 0.1852827), wk = 0.0031153 k( 120) = ( -0.0852747 0.1482550 0.1710302), wk = 0.0031153 k( 121) = ( -0.0781685 0.1359005 0.1567777), wk = 0.0031153 k( 122) = ( -0.0710623 0.1235459 0.1425252), wk = 0.0031153 k( 123) = ( -0.0639561 0.1111913 0.1282727), wk = 0.0031153 k( 124) = ( -0.0568498 0.0988367 0.1140201), wk = 0.0031153 k( 125) = ( -0.0497436 0.0864821 0.0997676), wk = 0.0031153 k( 126) = ( -0.0426374 0.0741275 0.0855151), wk = 0.0031153 k( 127) = ( -0.0355311 0.0617729 0.0712626), wk = 0.0031153 k( 128) = ( -0.0284249 0.0494183 0.0570101), wk = 0.0031153 k( 129) = ( -0.0213187 0.0370638 0.0427576), wk = 0.0031153 k( 130) = ( -0.0142125 0.0247092 0.0285050), wk = 0.0031153 k( 131) = ( -0.0071062 0.0123546 0.0142525), wk = 0.0031153 k( 132) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031153 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031153 k( 134) = ( 0.0172414 0.0099171 0.0000000), wk = 0.0031153 k( 135) = ( 0.0344828 0.0198341 0.0000000), wk = 0.0031153 k( 136) = ( 0.0517241 0.0297512 0.0000000), wk = 0.0031153 k( 137) = ( 0.0689655 0.0396682 0.0000000), wk = 0.0031153 k( 138) = ( 0.0862069 0.0495853 0.0000000), wk = 0.0031153 k( 139) = ( 0.1034483 0.0595024 0.0000000), wk = 0.0031153 k( 140) = ( 0.1206897 0.0694194 0.0000000), wk = 0.0031153 k( 141) = ( 0.1379310 0.0793365 0.0000000), wk = 0.0031153 k( 142) = ( 0.1551724 0.0892535 0.0000000), wk = 0.0031153 k( 143) = ( 0.1724138 0.0991706 0.0000000), wk = 0.0031153 k( 144) = ( 0.1896552 0.1090877 0.0000000), wk = 0.0031153 k( 145) = ( 0.2068966 0.1190047 0.0000000), wk = 0.0031153 k( 146) = ( 0.2241379 0.1289218 0.0000000), wk = 0.0031153 k( 147) = ( 0.2413793 0.1388389 0.0000000), wk = 0.0031153 k( 148) = ( 0.2586207 0.1487559 0.0000000), wk = 0.0031153 k( 149) = ( 0.2758621 0.1586730 0.0000000), wk = 0.0031153 k( 150) = ( 0.2931034 0.1685900 0.0000000), wk = 0.0031153 k( 151) = ( 0.3103448 0.1785071 0.0000000), wk = 0.0031153 k( 152) = ( 0.3275862 0.1884242 0.0000000), wk = 0.0031153 k( 153) = ( 0.3448276 0.1983412 0.0000000), wk = 0.0031153 k( 154) = ( 0.3620690 0.2082583 0.0000000), wk = 0.0031153 k( 155) = ( 0.3793103 0.2181753 0.0000000), wk = 0.0031153 k( 156) = ( 0.3965517 0.2280924 0.0000000), wk = 0.0031153 k( 157) = ( 0.4137931 0.2380095 0.0000000), wk = 0.0031153 k( 158) = ( 0.4310345 0.2479265 0.0000000), wk = 0.0031153 k( 159) = ( 0.4482759 0.2578436 0.0000000), wk = 0.0031153 k( 160) = ( 0.4655172 0.2677607 0.0000000), wk = 0.0031153 k( 161) = ( 0.4827586 0.2776777 0.0000000), wk = 0.0031153 k( 162) = ( 0.5000000 0.2875948 0.0000000), wk = 0.0031153 k( 163) = ( 0.5000000 0.2875948 0.0000000), wk = 0.0031153 k( 164) = ( 0.4928054 0.3001031 0.0144298), wk = 0.0031153 k( 165) = ( 0.4856107 0.3126114 0.0288597), wk = 0.0031153 k( 166) = ( 0.4784161 0.3251197 0.0432895), wk = 0.0031153 k( 167) = ( 0.4712214 0.3376280 0.0577194), wk = 0.0031153 k( 168) = ( 0.4640268 0.3501363 0.0721492), wk = 0.0031153 k( 169) = ( 0.4568321 0.3626446 0.0865791), wk = 0.0031153 k( 170) = ( 0.4496375 0.3751529 0.1010089), wk = 0.0031153 k( 171) = ( 0.4424429 0.3876612 0.1154388), wk = 0.0031153 k( 172) = ( 0.4352482 0.4001695 0.1298686), wk = 0.0031153 k( 173) = ( 0.4280536 0.4126777 0.1442984), wk = 0.0031153 k( 174) = ( 0.4208589 0.4251860 0.1587283), wk = 0.0031153 k( 175) = ( 0.4136643 0.4376944 0.1731581), wk = 0.0031153 k( 176) = ( 0.4064697 0.4502026 0.1875880), wk = 0.0031153 k( 177) = ( 0.3992750 0.4627109 0.2020178), wk = 0.0031153 k( 178) = ( 0.3920804 0.4752192 0.2164477), wk = 0.0031153 k( 179) = ( 0.3848857 0.4877275 0.2308775), wk = 0.0031153 k( 180) = ( 0.3776911 0.5002358 0.2453073), wk = 0.0031153 k( 181) = ( 0.3704964 0.5127441 0.2597372), wk = 0.0031153 k( 182) = ( 0.3633018 0.5252524 0.2741670), wk = 0.0031153 k( 183) = ( 0.3561072 0.5377607 0.2885969), wk = 0.0031153 k( 184) = ( 0.3489125 0.5502690 0.3030267), wk = 0.0031153 k( 185) = ( 0.3417179 0.5627773 0.3174566), wk = 0.0031153 k( 186) = ( 0.3345232 0.5752856 0.3318864), wk = 0.0031153 k( 187) = ( 0.3273286 0.5877939 0.3463162), wk = 0.0031153 k( 188) = ( 0.3201340 0.6003022 0.3607461), wk = 0.0031153 k( 189) = ( 0.3129393 0.6128105 0.3751759), wk = 0.0031153 k( 190) = ( 0.3057447 0.6253188 0.3896058), wk = 0.0031153 k( 191) = ( 0.2985500 0.6378271 0.4040356), wk = 0.0031153 k( 192) = ( 0.2913554 0.6503354 0.4184655), wk = 0.0031153 k( 193) = ( 0.2913554 0.6503354 0.4184655), wk = 0.0031153 k( 194) = ( 0.2731457 0.6458417 0.4236495), wk = 0.0031153 k( 195) = ( 0.2549360 0.6413481 0.4288335), wk = 0.0031153 k( 196) = ( 0.2367262 0.6368544 0.4340175), wk = 0.0031153 k( 197) = ( 0.2185165 0.6323607 0.4392014), wk = 0.0031153 k( 198) = ( 0.2003068 0.6278671 0.4443854), wk = 0.0031153 k( 199) = ( 0.1820971 0.6233734 0.4495694), wk = 0.0031153 k( 200) = ( 0.1638874 0.6188797 0.4547534), wk = 0.0031153 k( 201) = ( 0.1456777 0.6143861 0.4599374), wk = 0.0031153 k( 202) = ( 0.1274680 0.6098924 0.4651214), wk = 0.0031153 k( 203) = ( 0.1092583 0.6053987 0.4703054), wk = 0.0031153 k( 204) = ( 0.0910486 0.6009051 0.4754894), wk = 0.0031153 k( 205) = ( 0.0728388 0.5964114 0.4806734), wk = 0.0031153 k( 206) = ( 0.0546291 0.5919177 0.4858574), wk = 0.0031153 k( 207) = ( 0.0364194 0.5874241 0.4910414), wk = 0.0031153 k( 208) = ( 0.0182097 0.5829304 0.4962254), wk = 0.0031153 k( 209) = ( 0.0000000 0.5784367 0.5014094), wk = 0.0031153 k( 210) = ( 0.0000000 0.5784367 0.5014094), wk = 0.0031153 k( 211) = ( 0.0071429 0.5660184 0.5157353), wk = 0.0031153 k( 212) = ( 0.0142857 0.5536002 0.5300613), wk = 0.0031153 k( 213) = ( 0.0214286 0.5411819 0.5443873), wk = 0.0031153 k( 214) = ( 0.0285714 0.5287636 0.5587133), wk = 0.0031153 k( 215) = ( 0.0357143 0.5163454 0.5730393), wk = 0.0031153 k( 216) = ( 0.0428571 0.5039271 0.5873652), wk = 0.0031153 k( 217) = ( 0.0500000 0.4915089 0.6016912), wk = 0.0031153 k( 218) = ( 0.0571429 0.4790906 0.6160172), wk = 0.0031153 k( 219) = ( 0.0642857 0.4666723 0.6303432), wk = 0.0031153 k( 220) = ( 0.0714286 0.4542541 0.6446692), wk = 0.0031153 k( 221) = ( 0.0785714 0.4418358 0.6589952), wk = 0.0031153 k( 222) = ( 0.0857143 0.4294175 0.6733212), wk = 0.0031153 k( 223) = ( 0.0928571 0.4169993 0.6876471), wk = 0.0031153 k( 224) = ( 0.1000000 0.4045810 0.7019731), wk = 0.0031153 k( 225) = ( 0.1071429 0.3921627 0.7162991), wk = 0.0031153 k( 226) = ( 0.1142857 0.3797445 0.7306251), wk = 0.0031153 k( 227) = ( 0.1214286 0.3673262 0.7449510), wk = 0.0031153 k( 228) = ( 0.1285714 0.3549079 0.7592770), wk = 0.0031153 k( 229) = ( 0.1357143 0.3424896 0.7736030), wk = 0.0031153 k( 230) = ( 0.1428571 0.3300714 0.7879290), wk = 0.0031153 k( 231) = ( 0.1500000 0.3176531 0.8022550), wk = 0.0031153 k( 232) = ( 0.1571429 0.3052348 0.8165810), wk = 0.0031153 k( 233) = ( 0.1642857 0.2928166 0.8309069), wk = 0.0031153 k( 234) = ( 0.1714286 0.2803983 0.8452329), wk = 0.0031153 k( 235) = ( 0.1785714 0.2679801 0.8595589), wk = 0.0031153 k( 236) = ( 0.1857143 0.2555618 0.8738849), wk = 0.0031153 k( 237) = ( 0.1928571 0.2431435 0.8882109), wk = 0.0031153 k( 238) = ( 0.2000000 0.2307253 0.9025368), wk = 0.0031153 k( 239) = ( 0.2071429 0.2183070 0.9168628), wk = 0.0031153 k( 240) = ( 0.2142857 0.2058887 0.9311888), wk = 0.0031153 k( 241) = ( 0.2214286 0.1934705 0.9455148), wk = 0.0031153 k( 242) = ( 0.2285714 0.1810522 0.9598408), wk = 0.0031153 k( 243) = ( 0.2357143 0.1686339 0.9741668), wk = 0.0031153 k( 244) = ( 0.2428571 0.1562157 0.9884927), wk = 0.0031153 k( 245) = ( 0.2500000 0.1437974 1.0028187), wk = 0.0031153 k( 246) = ( 0.2500000 0.1437974 1.0028187), wk = 0.0031153 k( 247) = ( 0.2647059 0.1522561 0.9930606), wk = 0.0031153 k( 248) = ( 0.2794118 0.1607147 0.9833025), wk = 0.0031153 k( 249) = ( 0.2941177 0.1691734 0.9735444), wk = 0.0031153 k( 250) = ( 0.3088235 0.1776321 0.9637863), wk = 0.0031153 k( 251) = ( 0.3235294 0.1860907 0.9540282), wk = 0.0031153 k( 252) = ( 0.3382353 0.1945494 0.9442701), wk = 0.0031153 k( 253) = ( 0.3529412 0.2030081 0.9345120), wk = 0.0031153 k( 254) = ( 0.3676471 0.2114667 0.9247539), wk = 0.0031153 k( 255) = ( 0.3823529 0.2199254 0.9149958), wk = 0.0031153 k( 256) = ( 0.3970588 0.2283841 0.9052377), wk = 0.0031153 k( 257) = ( 0.4117647 0.2368428 0.8954796), wk = 0.0031153 k( 258) = ( 0.4264706 0.2453014 0.8857215), wk = 0.0031153 k( 259) = ( 0.4411765 0.2537601 0.8759634), wk = 0.0031153 k( 260) = ( 0.4558823 0.2622188 0.8662052), wk = 0.0031153 k( 261) = ( 0.4705882 0.2706774 0.8564472), wk = 0.0031153 k( 262) = ( 0.4852941 0.2791361 0.8466891), wk = 0.0031153 k( 263) = ( 0.5000000 0.2875948 0.8369309), wk = 0.0031153 k( 264) = ( 0.5000000 0.2875948 0.8369309), wk = 0.0031153 k( 265) = ( 0.5000000 0.2875948 0.8165180), wk = 0.0031153 k( 266) = ( 0.5000000 0.2875948 0.7961050), wk = 0.0031153 k( 267) = ( 0.5000000 0.2875948 0.7756921), wk = 0.0031153 k( 268) = ( 0.5000000 0.2875948 0.7552791), wk = 0.0031153 k( 269) = ( 0.5000000 0.2875948 0.7348662), wk = 0.0031153 k( 270) = ( 0.5000000 0.2875948 0.7144532), wk = 0.0031153 k( 271) = ( 0.5000000 0.2875948 0.6940403), wk = 0.0031153 k( 272) = ( 0.5000000 0.2875948 0.6736273), wk = 0.0031153 k( 273) = ( 0.5000000 0.2875948 0.6532144), wk = 0.0031153 k( 274) = ( 0.5000000 0.2875948 0.6328014), wk = 0.0031153 k( 275) = ( 0.5000000 0.2875948 0.6123885), wk = 0.0031153 k( 276) = ( 0.5000000 0.2875948 0.5919755), wk = 0.0031153 k( 277) = ( 0.5000000 0.2875948 0.5715626), wk = 0.0031153 k( 278) = ( 0.5000000 0.2875948 0.5511497), wk = 0.0031153 k( 279) = ( 0.5000000 0.2875948 0.5307367), wk = 0.0031153 k( 280) = ( 0.5000000 0.2875948 0.5103237), wk = 0.0031153 k( 281) = ( 0.5000000 0.2875948 0.4899108), wk = 0.0031153 k( 282) = ( 0.5000000 0.2875948 0.4694978), wk = 0.0031153 k( 283) = ( 0.5000000 0.2875948 0.4490849), wk = 0.0031153 k( 284) = ( 0.5000000 0.2875948 0.4286720), wk = 0.0031153 k( 285) = ( 0.5000000 0.2875948 0.4082590), wk = 0.0031153 k( 286) = ( 0.5000000 0.2875948 0.3878460), wk = 0.0031153 k( 287) = ( 0.5000000 0.2875948 0.3674331), wk = 0.0031153 k( 288) = ( 0.5000000 0.2875948 0.3470201), wk = 0.0031153 k( 289) = ( 0.5000000 0.2875948 0.3266072), wk = 0.0031153 k( 290) = ( 0.5000000 0.2875948 0.3061943), wk = 0.0031153 k( 291) = ( 0.5000000 0.2875948 0.2857813), wk = 0.0031153 k( 292) = ( 0.5000000 0.2875948 0.2653683), wk = 0.0031153 k( 293) = ( 0.5000000 0.2875948 0.2449554), wk = 0.0031153 k( 294) = ( 0.5000000 0.2875948 0.2245424), wk = 0.0031153 k( 295) = ( 0.5000000 0.2875948 0.2041295), wk = 0.0031153 k( 296) = ( 0.5000000 0.2875948 0.1837166), wk = 0.0031153 k( 297) = ( 0.5000000 0.2875948 0.1633036), wk = 0.0031153 k( 298) = ( 0.5000000 0.2875948 0.1428907), wk = 0.0031153 k( 299) = ( 0.5000000 0.2875948 0.1224777), wk = 0.0031153 k( 300) = ( 0.5000000 0.2875948 0.1020647), wk = 0.0031153 k( 301) = ( 0.5000000 0.2875948 0.0816518), wk = 0.0031153 k( 302) = ( 0.5000000 0.2875948 0.0612389), wk = 0.0031153 k( 303) = ( 0.5000000 0.2875948 0.0408259), wk = 0.0031153 k( 304) = ( 0.5000000 0.2875948 0.0204130), wk = 0.0031153 k( 305) = ( 0.5000000 0.2875948 0.0000000), wk = 0.0031153 k( 306) = ( 0.0000000 0.0000000 1.0028187), wk = 0.0031153 k( 307) = ( 0.0166667 0.0095865 1.0028187), wk = 0.0031153 k( 308) = ( 0.0333333 0.0191730 1.0028187), wk = 0.0031153 k( 309) = ( 0.0500000 0.0287595 1.0028187), wk = 0.0031153 k( 310) = ( 0.0666667 0.0383460 1.0028187), wk = 0.0031153 k( 311) = ( 0.0833333 0.0479325 1.0028187), wk = 0.0031153 k( 312) = ( 0.1000000 0.0575190 1.0028187), wk = 0.0031153 k( 313) = ( 0.1166667 0.0671054 1.0028187), wk = 0.0031153 k( 314) = ( 0.1333333 0.0766919 1.0028187), wk = 0.0031153 k( 315) = ( 0.1500000 0.0862784 1.0028187), wk = 0.0031153 k( 316) = ( 0.1666667 0.0958649 1.0028187), wk = 0.0031153 k( 317) = ( 0.1833333 0.1054514 1.0028187), wk = 0.0031153 k( 318) = ( 0.2000000 0.1150379 1.0028187), wk = 0.0031153 k( 319) = ( 0.2166667 0.1246244 1.0028187), wk = 0.0031153 k( 320) = ( 0.2333333 0.1342109 1.0028187), wk = 0.0031153 k( 321) = ( 0.2500000 0.1437974 1.0028187), wk = 0.0031153 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031153 k( 2) = ( 0.0000000 0.0000000 0.0102041), wk = 0.0031153 k( 3) = ( 0.0000000 0.0000000 0.0204082), wk = 0.0031153 k( 4) = ( 0.0000000 0.0000000 0.0306122), wk = 0.0031153 k( 5) = ( 0.0000000 0.0000000 0.0408163), wk = 0.0031153 k( 6) = ( 0.0000000 0.0000000 0.0510204), wk = 0.0031153 k( 7) = ( 0.0000000 0.0000000 0.0612245), wk = 0.0031153 k( 8) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0031153 k( 9) = ( 0.0000000 0.0000000 0.0816327), wk = 0.0031153 k( 10) = ( 0.0000000 0.0000000 0.0918367), wk = 0.0031153 k( 11) = ( 0.0000000 0.0000000 0.1020408), wk = 0.0031153 k( 12) = ( 0.0000000 0.0000000 0.1122449), wk = 0.0031153 k( 13) = ( 0.0000000 0.0000000 0.1224490), wk = 0.0031153 k( 14) = ( 0.0000000 0.0000000 0.1326531), wk = 0.0031153 k( 15) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0031153 k( 16) = ( 0.0000000 0.0000000 0.1530612), wk = 0.0031153 k( 17) = ( 0.0000000 0.0000000 0.1632653), wk = 0.0031153 k( 18) = ( 0.0000000 0.0000000 0.1734694), wk = 0.0031153 k( 19) = ( 0.0000000 0.0000000 0.1836735), wk = 0.0031153 k( 20) = ( 0.0000000 0.0000000 0.1938776), wk = 0.0031153 k( 21) = ( 0.0000000 0.0000000 0.2040816), wk = 0.0031153 k( 22) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0031153 k( 23) = ( 0.0000000 0.0000000 0.2244898), wk = 0.0031153 k( 24) = ( 0.0000000 0.0000000 0.2346939), wk = 0.0031153 k( 25) = ( 0.0000000 0.0000000 0.2448980), wk = 0.0031153 k( 26) = ( 0.0000000 0.0000000 0.2551020), wk = 0.0031153 k( 27) = ( 0.0000000 0.0000000 0.2653061), wk = 0.0031153 k( 28) = ( 0.0000000 0.0000000 0.2755102), wk = 0.0031153 k( 29) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0031153 k( 30) = ( 0.0000000 0.0000000 0.2959184), wk = 0.0031153 k( 31) = ( 0.0000000 0.0000000 0.3061224), wk = 0.0031153 k( 32) = ( 0.0000000 0.0000000 0.3163265), wk = 0.0031153 k( 33) = ( 0.0000000 0.0000000 0.3265306), wk = 0.0031153 k( 34) = ( 0.0000000 0.0000000 0.3367347), wk = 0.0031153 k( 35) = ( 0.0000000 0.0000000 0.3469388), wk = 0.0031153 k( 36) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0031153 k( 37) = ( 0.0000000 0.0000000 0.3673469), wk = 0.0031153 k( 38) = ( 0.0000000 0.0000000 0.3775510), wk = 0.0031153 k( 39) = ( 0.0000000 0.0000000 0.3877551), wk = 0.0031153 k( 40) = ( 0.0000000 0.0000000 0.3979592), wk = 0.0031153 k( 41) = ( 0.0000000 0.0000000 0.4081633), wk = 0.0031153 k( 42) = ( 0.0000000 0.0000000 0.4183674), wk = 0.0031153 k( 43) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0031153 k( 44) = ( 0.0000000 0.0000000 0.4387755), wk = 0.0031153 k( 45) = ( 0.0000000 0.0000000 0.4489796), wk = 0.0031153 k( 46) = ( 0.0000000 0.0000000 0.4591837), wk = 0.0031153 k( 47) = ( 0.0000000 0.0000000 0.4693878), wk = 0.0031153 k( 48) = ( 0.0000000 0.0000000 0.4795918), wk = 0.0031153 k( 49) = ( 0.0000000 0.0000000 0.4897959), wk = 0.0031153 k( 50) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031153 k( 51) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031153 k( 52) = ( -0.0091901 0.0091901 0.5000000), wk = 0.0031153 k( 53) = ( -0.0183802 0.0183802 0.5000000), wk = 0.0031153 k( 54) = ( -0.0275703 0.0275703 0.5000000), wk = 0.0031153 k( 55) = ( -0.0367603 0.0367603 0.5000000), wk = 0.0031153 k( 56) = ( -0.0459504 0.0459504 0.5000000), wk = 0.0031153 k( 57) = ( -0.0551405 0.0551405 0.5000000), wk = 0.0031153 k( 58) = ( -0.0643306 0.0643306 0.5000000), wk = 0.0031153 k( 59) = ( -0.0735207 0.0735207 0.5000000), wk = 0.0031153 k( 60) = ( -0.0827107 0.0827107 0.5000000), wk = 0.0031153 k( 61) = ( -0.0827107 0.0827107 0.5000000), wk = 0.0031153 k( 62) = ( -0.0899054 0.0899054 0.4928054), wk = 0.0031153 k( 63) = ( -0.0971000 0.0971000 0.4856107), wk = 0.0031153 k( 64) = ( -0.1042947 0.1042947 0.4784161), wk = 0.0031153 k( 65) = ( -0.1114893 0.1114893 0.4712214), wk = 0.0031153 k( 66) = ( -0.1186840 0.1186840 0.4640268), wk = 0.0031153 k( 67) = ( -0.1258786 0.1258786 0.4568321), wk = 0.0031153 k( 68) = ( -0.1330733 0.1330733 0.4496375), wk = 0.0031153 k( 69) = ( -0.1402679 0.1402679 0.4424429), wk = 0.0031153 k( 70) = ( -0.1474625 0.1474625 0.4352482), wk = 0.0031153 k( 71) = ( -0.1546572 0.1546572 0.4280536), wk = 0.0031153 k( 72) = ( -0.1618518 0.1618518 0.4208589), wk = 0.0031153 k( 73) = ( -0.1690465 0.1690465 0.4136643), wk = 0.0031153 k( 74) = ( -0.1762411 0.1762411 0.4064697), wk = 0.0031153 k( 75) = ( -0.1834357 0.1834357 0.3992750), wk = 0.0031153 k( 76) = ( -0.1906304 0.1906304 0.3920804), wk = 0.0031153 k( 77) = ( -0.1978250 0.1978250 0.3848857), wk = 0.0031153 k( 78) = ( -0.2050197 0.2050197 0.3776911), wk = 0.0031153 k( 79) = ( -0.2122143 0.2122143 0.3704964), wk = 0.0031153 k( 80) = ( -0.2194090 0.2194090 0.3633018), wk = 0.0031153 k( 81) = ( -0.2266036 0.2266036 0.3561072), wk = 0.0031153 k( 82) = ( -0.2337982 0.2337982 0.3489125), wk = 0.0031153 k( 83) = ( -0.2409929 0.2409929 0.3417179), wk = 0.0031153 k( 84) = ( -0.2481875 0.2481875 0.3345232), wk = 0.0031153 k( 85) = ( -0.2553822 0.2553822 0.3273286), wk = 0.0031153 k( 86) = ( -0.2625768 0.2625768 0.3201340), wk = 0.0031153 k( 87) = ( -0.2697715 0.2697714 0.3129393), wk = 0.0031153 k( 88) = ( -0.2769661 0.2769661 0.3057447), wk = 0.0031153 k( 89) = ( -0.2841607 0.2841607 0.2985500), wk = 0.0031153 k( 90) = ( -0.2913554 0.2913554 0.2913554), wk = 0.0031153 k( 91) = ( -0.2913554 0.2913554 0.2913554), wk = 0.0031153 k( 92) = ( -0.2842492 0.2842491 0.2842492), wk = 0.0031153 k( 93) = ( -0.2771429 0.2771429 0.2771429), wk = 0.0031153 k( 94) = ( -0.2700367 0.2700367 0.2700367), wk = 0.0031153 k( 95) = ( -0.2629305 0.2629305 0.2629305), wk = 0.0031153 k( 96) = ( -0.2558242 0.2558242 0.2558242), wk = 0.0031153 k( 97) = ( -0.2487180 0.2487180 0.2487180), wk = 0.0031153 k( 98) = ( -0.2416118 0.2416118 0.2416118), wk = 0.0031153 k( 99) = ( -0.2345056 0.2345056 0.2345056), wk = 0.0031153 k( 100) = ( -0.2273993 0.2273993 0.2273993), wk = 0.0031153 k( 101) = ( -0.2202931 0.2202931 0.2202931), wk = 0.0031153 k( 102) = ( -0.2131869 0.2131869 0.2131869), wk = 0.0031153 k( 103) = ( -0.2060806 0.2060806 0.2060806), wk = 0.0031153 k( 104) = ( -0.1989744 0.1989744 0.1989744), wk = 0.0031153 k( 105) = ( -0.1918682 0.1918682 0.1918682), wk = 0.0031153 k( 106) = ( -0.1847620 0.1847620 0.1847620), wk = 0.0031153 k( 107) = ( -0.1776557 0.1776557 0.1776557), wk = 0.0031153 k( 108) = ( -0.1705495 0.1705495 0.1705495), wk = 0.0031153 k( 109) = ( -0.1634433 0.1634433 0.1634433), wk = 0.0031153 k( 110) = ( -0.1563370 0.1563370 0.1563370), wk = 0.0031153 k( 111) = ( -0.1492308 0.1492308 0.1492308), wk = 0.0031153 k( 112) = ( -0.1421246 0.1421246 0.1421246), wk = 0.0031153 k( 113) = ( -0.1350184 0.1350183 0.1350184), wk = 0.0031153 k( 114) = ( -0.1279121 0.1279121 0.1279121), wk = 0.0031153 k( 115) = ( -0.1208059 0.1208059 0.1208059), wk = 0.0031153 k( 116) = ( -0.1136997 0.1136997 0.1136997), wk = 0.0031153 k( 117) = ( -0.1065934 0.1065934 0.1065934), wk = 0.0031153 k( 118) = ( -0.0994872 0.0994872 0.0994872), wk = 0.0031153 k( 119) = ( -0.0923810 0.0923810 0.0923810), wk = 0.0031153 k( 120) = ( -0.0852747 0.0852747 0.0852747), wk = 0.0031153 k( 121) = ( -0.0781685 0.0781685 0.0781685), wk = 0.0031153 k( 122) = ( -0.0710623 0.0710623 0.0710623), wk = 0.0031153 k( 123) = ( -0.0639561 0.0639561 0.0639561), wk = 0.0031153 k( 124) = ( -0.0568498 0.0568498 0.0568498), wk = 0.0031153 k( 125) = ( -0.0497436 0.0497436 0.0497436), wk = 0.0031153 k( 126) = ( -0.0426374 0.0426374 0.0426374), wk = 0.0031153 k( 127) = ( -0.0355311 0.0355311 0.0355311), wk = 0.0031153 k( 128) = ( -0.0284249 0.0284249 0.0284249), wk = 0.0031153 k( 129) = ( -0.0213187 0.0213187 0.0213187), wk = 0.0031153 k( 130) = ( -0.0142125 0.0142125 0.0142125), wk = 0.0031153 k( 131) = ( -0.0071062 0.0071062 0.0071062), wk = 0.0031153 k( 132) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031153 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031153 k( 134) = ( 0.0172414 0.0172414 -0.0172414), wk = 0.0031153 k( 135) = ( 0.0344828 0.0344828 -0.0344828), wk = 0.0031153 k( 136) = ( 0.0517241 0.0517241 -0.0517241), wk = 0.0031153 k( 137) = ( 0.0689655 0.0689655 -0.0689655), wk = 0.0031153 k( 138) = ( 0.0862069 0.0862069 -0.0862069), wk = 0.0031153 k( 139) = ( 0.1034483 0.1034483 -0.1034483), wk = 0.0031153 k( 140) = ( 0.1206897 0.1206897 -0.1206897), wk = 0.0031153 k( 141) = ( 0.1379310 0.1379310 -0.1379310), wk = 0.0031153 k( 142) = ( 0.1551724 0.1551724 -0.1551724), wk = 0.0031153 k( 143) = ( 0.1724138 0.1724138 -0.1724138), wk = 0.0031153 k( 144) = ( 0.1896552 0.1896552 -0.1896552), wk = 0.0031153 k( 145) = ( 0.2068966 0.2068965 -0.2068966), wk = 0.0031153 k( 146) = ( 0.2241379 0.2241379 -0.2241379), wk = 0.0031153 k( 147) = ( 0.2413793 0.2413793 -0.2413793), wk = 0.0031153 k( 148) = ( 0.2586207 0.2586207 -0.2586207), wk = 0.0031153 k( 149) = ( 0.2758621 0.2758621 -0.2758621), wk = 0.0031153 k( 150) = ( 0.2931034 0.2931034 -0.2931034), wk = 0.0031153 k( 151) = ( 0.3103448 0.3103448 -0.3103448), wk = 0.0031153 k( 152) = ( 0.3275862 0.3275862 -0.3275862), wk = 0.0031153 k( 153) = ( 0.3448276 0.3448276 -0.3448276), wk = 0.0031153 k( 154) = ( 0.3620690 0.3620690 -0.3620690), wk = 0.0031153 k( 155) = ( 0.3793103 0.3793103 -0.3793103), wk = 0.0031153 k( 156) = ( 0.3965517 0.3965517 -0.3965517), wk = 0.0031153 k( 157) = ( 0.4137931 0.4137931 -0.4137931), wk = 0.0031153 k( 158) = ( 0.4310345 0.4310345 -0.4310345), wk = 0.0031153 k( 159) = ( 0.4482759 0.4482759 -0.4482759), wk = 0.0031153 k( 160) = ( 0.4655172 0.4655172 -0.4655172), wk = 0.0031153 k( 161) = ( 0.4827586 0.4827586 -0.4827586), wk = 0.0031153 k( 162) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0031153 k( 163) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0031153 k( 164) = ( 0.4928054 0.5071946 -0.4928054), wk = 0.0031153 k( 165) = ( 0.4856107 0.5143893 -0.4856107), wk = 0.0031153 k( 166) = ( 0.4784161 0.5215839 -0.4784161), wk = 0.0031153 k( 167) = ( 0.4712214 0.5287786 -0.4712214), wk = 0.0031153 k( 168) = ( 0.4640268 0.5359732 -0.4640268), wk = 0.0031153 k( 169) = ( 0.4568321 0.5431679 -0.4568321), wk = 0.0031153 k( 170) = ( 0.4496375 0.5503625 -0.4496375), wk = 0.0031153 k( 171) = ( 0.4424429 0.5575571 -0.4424429), wk = 0.0031153 k( 172) = ( 0.4352482 0.5647518 -0.4352482), wk = 0.0031153 k( 173) = ( 0.4280536 0.5719464 -0.4280536), wk = 0.0031153 k( 174) = ( 0.4208589 0.5791411 -0.4208589), wk = 0.0031153 k( 175) = ( 0.4136643 0.5863357 -0.4136643), wk = 0.0031153 k( 176) = ( 0.4064697 0.5935303 -0.4064697), wk = 0.0031153 k( 177) = ( 0.3992750 0.6007250 -0.3992750), wk = 0.0031153 k( 178) = ( 0.3920804 0.6079196 -0.3920804), wk = 0.0031153 k( 179) = ( 0.3848857 0.6151143 -0.3848857), wk = 0.0031153 k( 180) = ( 0.3776911 0.6223089 -0.3776911), wk = 0.0031153 k( 181) = ( 0.3704964 0.6295036 -0.3704964), wk = 0.0031153 k( 182) = ( 0.3633018 0.6366982 -0.3633018), wk = 0.0031153 k( 183) = ( 0.3561072 0.6438928 -0.3561072), wk = 0.0031153 k( 184) = ( 0.3489125 0.6510875 -0.3489125), wk = 0.0031153 k( 185) = ( 0.3417179 0.6582821 -0.3417179), wk = 0.0031153 k( 186) = ( 0.3345232 0.6654768 -0.3345232), wk = 0.0031153 k( 187) = ( 0.3273286 0.6726714 -0.3273286), wk = 0.0031153 k( 188) = ( 0.3201340 0.6798660 -0.3201340), wk = 0.0031153 k( 189) = ( 0.3129393 0.6870607 -0.3129393), wk = 0.0031153 k( 190) = ( 0.3057447 0.6942553 -0.3057447), wk = 0.0031153 k( 191) = ( 0.2985500 0.7014500 -0.2985500), wk = 0.0031153 k( 192) = ( 0.2913554 0.7086446 -0.2913554), wk = 0.0031153 k( 193) = ( 0.2913554 0.7086446 -0.2913554), wk = 0.0031153 k( 194) = ( 0.2731457 0.6956043 -0.2731457), wk = 0.0031153 k( 195) = ( 0.2549360 0.6825640 -0.2549360), wk = 0.0031153 k( 196) = ( 0.2367262 0.6695238 -0.2367262), wk = 0.0031153 k( 197) = ( 0.2185165 0.6564835 -0.2185165), wk = 0.0031153 k( 198) = ( 0.2003068 0.6434432 -0.2003068), wk = 0.0031153 k( 199) = ( 0.1820971 0.6304029 -0.1820971), wk = 0.0031153 k( 200) = ( 0.1638874 0.6173626 -0.1638874), wk = 0.0031153 k( 201) = ( 0.1456777 0.6043223 -0.1456777), wk = 0.0031153 k( 202) = ( 0.1274680 0.5912820 -0.1274680), wk = 0.0031153 k( 203) = ( 0.1092583 0.5782417 -0.1092583), wk = 0.0031153 k( 204) = ( 0.0910486 0.5652014 -0.0910486), wk = 0.0031153 k( 205) = ( 0.0728388 0.5521612 -0.0728388), wk = 0.0031153 k( 206) = ( 0.0546291 0.5391209 -0.0546291), wk = 0.0031153 k( 207) = ( 0.0364194 0.5260806 -0.0364194), wk = 0.0031153 k( 208) = ( 0.0182097 0.5130403 -0.0182097), wk = 0.0031153 k( 209) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031153 k( 210) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031153 k( 211) = ( 0.0071429 0.4928571 0.0071429), wk = 0.0031153 k( 212) = ( 0.0142857 0.4857143 0.0142857), wk = 0.0031153 k( 213) = ( 0.0214286 0.4785714 0.0214286), wk = 0.0031153 k( 214) = ( 0.0285714 0.4714286 0.0285714), wk = 0.0031153 k( 215) = ( 0.0357143 0.4642857 0.0357143), wk = 0.0031153 k( 216) = ( 0.0428571 0.4571429 0.0428571), wk = 0.0031153 k( 217) = ( 0.0500000 0.4500000 0.0500000), wk = 0.0031153 k( 218) = ( 0.0571429 0.4428571 0.0571429), wk = 0.0031153 k( 219) = ( 0.0642857 0.4357143 0.0642857), wk = 0.0031153 k( 220) = ( 0.0714286 0.4285714 0.0714286), wk = 0.0031153 k( 221) = ( 0.0785714 0.4214286 0.0785714), wk = 0.0031153 k( 222) = ( 0.0857143 0.4142857 0.0857143), wk = 0.0031153 k( 223) = ( 0.0928571 0.4071429 0.0928571), wk = 0.0031153 k( 224) = ( 0.1000000 0.4000000 0.1000000), wk = 0.0031153 k( 225) = ( 0.1071429 0.3928571 0.1071429), wk = 0.0031153 k( 226) = ( 0.1142857 0.3857143 0.1142857), wk = 0.0031153 k( 227) = ( 0.1214286 0.3785714 0.1214286), wk = 0.0031153 k( 228) = ( 0.1285714 0.3714286 0.1285714), wk = 0.0031153 k( 229) = ( 0.1357143 0.3642857 0.1357143), wk = 0.0031153 k( 230) = ( 0.1428571 0.3571429 0.1428571), wk = 0.0031153 k( 231) = ( 0.1500000 0.3500000 0.1500000), wk = 0.0031153 k( 232) = ( 0.1571429 0.3428571 0.1571429), wk = 0.0031153 k( 233) = ( 0.1642857 0.3357143 0.1642857), wk = 0.0031153 k( 234) = ( 0.1714286 0.3285714 0.1714286), wk = 0.0031153 k( 235) = ( 0.1785714 0.3214286 0.1785714), wk = 0.0031153 k( 236) = ( 0.1857143 0.3142857 0.1857143), wk = 0.0031153 k( 237) = ( 0.1928571 0.3071429 0.1928571), wk = 0.0031153 k( 238) = ( 0.2000000 0.3000000 0.2000000), wk = 0.0031153 k( 239) = ( 0.2071429 0.2928571 0.2071429), wk = 0.0031153 k( 240) = ( 0.2142857 0.2857143 0.2142857), wk = 0.0031153 k( 241) = ( 0.2214286 0.2785714 0.2214286), wk = 0.0031153 k( 242) = ( 0.2285714 0.2714286 0.2285714), wk = 0.0031153 k( 243) = ( 0.2357143 0.2642857 0.2357143), wk = 0.0031153 k( 244) = ( 0.2428571 0.2571429 0.2428571), wk = 0.0031153 k( 245) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031153 k( 246) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031153 k( 247) = ( 0.2647059 0.2647059 0.2304288), wk = 0.0031153 k( 248) = ( 0.2794118 0.2794118 0.2108576), wk = 0.0031153 k( 249) = ( 0.2941177 0.2941176 0.1912863), wk = 0.0031153 k( 250) = ( 0.3088235 0.3088235 0.1717151), wk = 0.0031153 k( 251) = ( 0.3235294 0.3235294 0.1521439), wk = 0.0031153 k( 252) = ( 0.3382353 0.3382353 0.1325727), wk = 0.0031153 k( 253) = ( 0.3529412 0.3529412 0.1130015), wk = 0.0031153 k( 254) = ( 0.3676471 0.3676471 0.0934302), wk = 0.0031153 k( 255) = ( 0.3823529 0.3823529 0.0738590), wk = 0.0031153 k( 256) = ( 0.3970588 0.3970588 0.0542878), wk = 0.0031153 k( 257) = ( 0.4117647 0.4117647 0.0347166), wk = 0.0031153 k( 258) = ( 0.4264706 0.4264706 0.0151453), wk = 0.0031153 k( 259) = ( 0.4411765 0.4411765 -0.0044259), wk = 0.0031153 k( 260) = ( 0.4558823 0.4558823 -0.0239971), wk = 0.0031153 k( 261) = ( 0.4705882 0.4705882 -0.0435683), wk = 0.0031153 k( 262) = ( 0.4852941 0.4852941 -0.0631395), wk = 0.0031153 k( 263) = ( 0.5000000 0.5000000 -0.0827108), wk = 0.0031153 k( 264) = ( 0.5000000 0.5000000 -0.0827108), wk = 0.0031153 k( 265) = ( 0.5000000 0.5000000 -0.0928885), wk = 0.0031153 k( 266) = ( 0.5000000 0.5000000 -0.1030663), wk = 0.0031153 k( 267) = ( 0.5000000 0.5000000 -0.1132441), wk = 0.0031153 k( 268) = ( 0.5000000 0.5000000 -0.1234219), wk = 0.0031153 k( 269) = ( 0.5000000 0.5000000 -0.1335997), wk = 0.0031153 k( 270) = ( 0.5000000 0.5000000 -0.1437775), wk = 0.0031153 k( 271) = ( 0.5000000 0.5000000 -0.1539553), wk = 0.0031153 k( 272) = ( 0.5000000 0.5000000 -0.1641331), wk = 0.0031153 k( 273) = ( 0.5000000 0.5000000 -0.1743108), wk = 0.0031153 k( 274) = ( 0.5000000 0.5000000 -0.1844886), wk = 0.0031153 k( 275) = ( 0.5000000 0.5000000 -0.1946664), wk = 0.0031153 k( 276) = ( 0.5000000 0.5000000 -0.2048442), wk = 0.0031153 k( 277) = ( 0.5000000 0.5000000 -0.2150220), wk = 0.0031153 k( 278) = ( 0.5000000 0.5000000 -0.2251998), wk = 0.0031153 k( 279) = ( 0.5000000 0.5000000 -0.2353776), wk = 0.0031153 k( 280) = ( 0.5000000 0.5000000 -0.2455553), wk = 0.0031153 k( 281) = ( 0.5000000 0.5000000 -0.2557331), wk = 0.0031153 k( 282) = ( 0.5000000 0.5000000 -0.2659109), wk = 0.0031153 k( 283) = ( 0.5000000 0.5000000 -0.2760887), wk = 0.0031153 k( 284) = ( 0.5000000 0.5000000 -0.2862665), wk = 0.0031153 k( 285) = ( 0.5000000 0.5000000 -0.2964443), wk = 0.0031153 k( 286) = ( 0.5000000 0.5000000 -0.3066221), wk = 0.0031153 k( 287) = ( 0.5000000 0.5000000 -0.3167998), wk = 0.0031153 k( 288) = ( 0.5000000 0.5000000 -0.3269776), wk = 0.0031153 k( 289) = ( 0.5000000 0.5000000 -0.3371554), wk = 0.0031153 k( 290) = ( 0.5000000 0.5000000 -0.3473332), wk = 0.0031153 k( 291) = ( 0.5000000 0.5000000 -0.3575110), wk = 0.0031153 k( 292) = ( 0.5000000 0.5000000 -0.3676888), wk = 0.0031153 k( 293) = ( 0.5000000 0.5000000 -0.3778666), wk = 0.0031153 k( 294) = ( 0.5000000 0.5000000 -0.3880444), wk = 0.0031153 k( 295) = ( 0.5000000 0.5000000 -0.3982221), wk = 0.0031153 k( 296) = ( 0.5000000 0.5000000 -0.4083999), wk = 0.0031153 k( 297) = ( 0.5000000 0.5000000 -0.4185777), wk = 0.0031153 k( 298) = ( 0.5000000 0.5000000 -0.4287555), wk = 0.0031153 k( 299) = ( 0.5000000 0.5000000 -0.4389333), wk = 0.0031153 k( 300) = ( 0.5000000 0.5000000 -0.4491111), wk = 0.0031153 k( 301) = ( 0.5000000 0.5000000 -0.4592889), wk = 0.0031153 k( 302) = ( 0.5000000 0.5000000 -0.4694666), wk = 0.0031153 k( 303) = ( 0.5000000 0.5000000 -0.4796444), wk = 0.0031153 k( 304) = ( 0.5000000 0.5000000 -0.4898222), wk = 0.0031153 k( 305) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0031153 k( 306) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031153 k( 307) = ( 0.0166667 0.0166667 0.4833333), wk = 0.0031153 k( 308) = ( 0.0333333 0.0333333 0.4666667), wk = 0.0031153 k( 309) = ( 0.0500000 0.0500000 0.4500000), wk = 0.0031153 k( 310) = ( 0.0666667 0.0666667 0.4333333), wk = 0.0031153 k( 311) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0031153 k( 312) = ( 0.1000000 0.1000000 0.4000000), wk = 0.0031153 k( 313) = ( 0.1166667 0.1166667 0.3833333), wk = 0.0031153 k( 314) = ( 0.1333333 0.1333333 0.3666667), wk = 0.0031153 k( 315) = ( 0.1500000 0.1500000 0.3500000), wk = 0.0031153 k( 316) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0031153 k( 317) = ( 0.1833333 0.1833333 0.3166667), wk = 0.0031153 k( 318) = ( 0.2000000 0.2000000 0.3000000), wk = 0.0031153 k( 319) = ( 0.2166667 0.2166667 0.2833333), wk = 0.0031153 k( 320) = ( 0.2333333 0.2333333 0.2666667), wk = 0.0031153 k( 321) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031153 Dense grid: 34927 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 24533 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 172, 30) NL pseudopotentials 0.22 Mb ( 86, 171) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 971) G-vector shells 0.00 Mb ( 467) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 172, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.16 Mb ( 171, 2, 30) The potential is recalculated from file : ./BaAl4.save/charge-density.dat Starting wfc are 42 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.6 secs Computing kpt #: 2 total cpu time spent up to now is 2.9 secs Computing kpt #: 3 total cpu time spent up to now is 3.2 secs Computing kpt #: 4 total cpu time spent up to now is 3.5 secs Computing kpt #: 5 total cpu time spent up to now is 3.9 secs Computing kpt #: 6 total cpu time spent up to now is 4.2 secs Computing kpt #: 7 total cpu time spent up to now is 4.4 secs Computing kpt #: 8 total cpu time spent up to now is 4.7 secs Computing kpt #: 9 total cpu time spent up to now is 5.1 secs Computing kpt #: 10 total cpu time spent up to now is 5.4 secs Computing kpt #: 11 total cpu time spent up to now is 5.8 secs Computing kpt #: 12 total cpu time spent up to now is 6.2 secs Computing kpt #: 13 total cpu time spent up to now is 6.5 secs Computing kpt #: 14 total cpu time spent up to now is 6.9 secs Computing kpt #: 15 total cpu time spent up to now is 7.2 secs Computing kpt #: 16 total cpu time spent up to now is 7.6 secs Computing kpt #: 17 total cpu time spent up to now is 7.9 secs Computing kpt #: 18 total cpu time spent up to now is 8.1 secs Computing kpt #: 19 total cpu time spent up to now is 8.4 secs Computing kpt #: 20 total cpu time spent up to now is 8.7 secs Computing kpt #: 21 total cpu time spent up to now is 9.0 secs Computing kpt #: 22 total cpu time spent up to now is 9.2 secs Computing kpt #: 23 total cpu time spent up to now is 9.5 secs Computing kpt #: 24 total cpu time spent up to now is 9.9 secs Computing kpt #: 25 total cpu time spent up to now is 10.2 secs Computing kpt #: 26 total cpu time spent up to now is 10.8 secs Computing kpt #: 27 total cpu time spent up to now is 11.3 secs Computing kpt #: 28 total cpu time spent up to now is 11.7 secs Computing kpt #: 29 total cpu time spent up to now is 12.1 secs Computing kpt #: 30 total cpu time spent up to now is 12.5 secs Computing kpt #: 31 total cpu time spent up to now is 12.9 secs Computing kpt #: 32 total cpu time spent up to now is 13.4 secs Computing kpt #: 33 total cpu time spent up to now is 13.9 secs Computing kpt #: 34 total cpu time spent up to now is 14.4 secs Computing kpt #: 35 total cpu time spent up to now is 14.9 secs Computing kpt #: 36 total cpu time spent up to now is 15.3 secs Computing kpt #: 37 total cpu time spent up to now is 15.7 secs Computing kpt #: 38 total cpu time spent up to now is 16.0 secs Computing kpt #: 39 total cpu time spent up to now is 16.3 secs Computing kpt #: 40 total cpu time spent up to now is 16.6 secs Computing kpt #: 41 total cpu time spent up to now is 16.9 secs Computing kpt #: 42 total cpu time spent up to now is 17.1 secs Computing kpt #: 43 total cpu time spent up to now is 17.4 secs Computing kpt #: 44 total cpu time spent up to now is 17.7 secs Computing kpt #: 45 total cpu time spent up to now is 18.0 secs Computing kpt #: 46 total cpu time spent up to now is 18.3 secs Computing kpt #: 47 total cpu time spent up to now is 18.6 secs Computing kpt #: 48 total cpu time spent up to now is 18.9 secs Computing kpt #: 49 total cpu time spent up to now is 19.2 secs Computing kpt #: 50 total cpu time spent up to now is 19.5 secs Computing kpt #: 51 total cpu time spent up to now is 19.8 secs Computing kpt #: 52 total cpu time spent up to now is 20.1 secs Computing kpt #: 53 total cpu time spent up to now is 20.4 secs Computing kpt #: 54 total cpu time spent up to now is 20.7 secs Computing kpt #: 55 total cpu time spent up to now is 21.0 secs Computing kpt #: 56 total cpu time spent up to now is 21.4 secs Computing kpt #: 57 total cpu time spent up to now is 21.7 secs Computing kpt #: 58 total cpu time spent up to now is 22.1 secs Computing kpt #: 59 total cpu time spent up to now is 22.4 secs Computing kpt #: 60 total cpu time spent up to now is 22.8 secs Computing kpt #: 61 total cpu time spent up to now is 23.2 secs Computing kpt #: 62 total cpu time spent up to now is 23.6 secs Computing kpt #: 63 total cpu time spent up to now is 24.1 secs Computing kpt #: 64 total cpu time spent up to now is 24.5 secs Computing kpt #: 65 total cpu time spent up to now is 25.1 secs Computing kpt #: 66 total cpu time spent up to now is 25.5 secs Computing kpt #: 67 total cpu time spent up to now is 25.9 secs Computing kpt #: 68 total cpu time spent up to now is 26.3 secs Computing kpt #: 69 total cpu time spent up to now is 26.5 secs Computing kpt #: 70 total cpu time spent up to now is 26.8 secs Computing kpt #: 71 total cpu time spent up to now is 27.2 secs Computing kpt #: 72 total cpu time spent up to now is 27.5 secs Computing kpt #: 73 total cpu time spent up to now is 27.9 secs Computing kpt #: 74 total cpu time spent up to now is 28.3 secs Computing kpt #: 75 total cpu time spent up to now is 28.7 secs Computing kpt #: 76 total cpu time spent up to now is 29.1 secs Computing kpt #: 77 total cpu time spent up to now is 29.5 secs Computing kpt #: 78 total cpu time spent up to now is 29.9 secs Computing kpt #: 79 total cpu time spent up to now is 30.3 secs Computing kpt #: 80 total cpu time spent up to now is 30.7 secs Computing kpt #: 81 total cpu time spent up to now is 31.0 secs Computing kpt #: 82 total cpu time spent up to now is 31.3 secs Computing kpt #: 83 total cpu time spent up to now is 31.6 secs Computing kpt #: 84 total cpu time spent up to now is 32.0 secs Computing kpt #: 85 total cpu time spent up to now is 32.4 secs Computing kpt #: 86 total cpu time spent up to now is 32.8 secs Computing kpt #: 87 total cpu time spent up to now is 33.2 secs Computing kpt #: 88 total cpu time spent up to now is 33.5 secs Computing kpt #: 89 total cpu time spent up to now is 33.9 secs Computing kpt #: 90 total cpu time spent up to now is 34.1 secs Computing kpt #: 91 total cpu time spent up to now is 34.4 secs Computing kpt #: 92 total cpu time spent up to now is 34.7 secs Computing kpt #: 93 total cpu time spent up to now is 35.0 secs Computing kpt #: 94 total cpu time spent up to now is 35.2 secs Computing kpt #: 95 total cpu time spent up to now is 35.5 secs Computing kpt #: 96 total cpu time spent up to now is 35.8 secs Computing kpt #: 97 total cpu time spent up to now is 36.1 secs Computing kpt #: 98 total cpu time spent up to now is 36.3 secs Computing kpt #: 99 total cpu time spent up to now is 36.6 secs Computing kpt #: 100 total cpu time spent up to now is 36.9 secs Computing kpt #: 101 total cpu time spent up to now is 37.2 secs Computing kpt #: 102 total cpu time spent up to now is 37.5 secs Computing kpt #: 103 total cpu time spent up to now is 37.8 secs Computing kpt #: 104 total cpu time spent up to now is 38.1 secs Computing kpt #: 105 total cpu time spent up to now is 38.4 secs Computing kpt #: 106 total cpu time spent up to now is 38.8 secs Computing kpt #: 107 total cpu time spent up to now is 39.2 secs Computing kpt #: 108 total cpu time spent up to now is 39.5 secs Computing kpt #: 109 total cpu time spent up to now is 40.0 secs Computing kpt #: 110 total cpu time spent up to now is 40.4 secs Computing kpt #: 111 total cpu time spent up to now is 40.8 secs Computing kpt #: 112 total cpu time spent up to now is 41.1 secs Computing kpt #: 113 total cpu time spent up to now is 41.5 secs Computing kpt #: 114 total cpu time spent up to now is 41.9 secs Computing kpt #: 115 total cpu time spent up to now is 42.3 secs Computing kpt #: 116 total cpu time spent up to now is 42.7 secs Computing kpt #: 117 total cpu time spent up to now is 43.1 secs Computing kpt #: 118 total cpu time spent up to now is 43.4 secs Computing kpt #: 119 total cpu time spent up to now is 43.8 secs Computing kpt #: 120 total cpu time spent up to now is 44.0 secs Computing kpt #: 121 total cpu time spent up to now is 44.4 secs Computing kpt #: 122 total cpu time spent up to now is 44.7 secs Computing kpt #: 123 total cpu time spent up to now is 45.0 secs Computing kpt #: 124 total cpu time spent up to now is 45.3 secs Computing kpt #: 125 total cpu time spent up to now is 45.6 secs Computing kpt #: 126 total cpu time spent up to now is 46.0 secs Computing kpt #: 127 total cpu time spent up to now is 46.3 secs Computing kpt #: 128 total cpu time spent up to now is 46.6 secs Computing kpt #: 129 total cpu time spent up to now is 46.9 secs Computing kpt #: 130 total cpu time spent up to now is 47.3 secs Computing kpt #: 131 total cpu time spent up to now is 47.6 secs Computing kpt #: 132 total cpu time spent up to now is 47.9 secs Computing kpt #: 133 total cpu time spent up to now is 48.1 secs Computing kpt #: 134 total cpu time spent up to now is 48.4 secs Computing kpt #: 135 total cpu time spent up to now is 48.7 secs Computing kpt #: 136 total cpu time spent up to now is 49.0 secs Computing kpt #: 137 total cpu time spent up to now is 49.3 secs Computing kpt #: 138 total cpu time spent up to now is 49.7 secs Computing kpt #: 139 total cpu time spent up to now is 50.0 secs Computing kpt #: 140 total cpu time spent up to now is 50.3 secs Computing kpt #: 141 total cpu time spent up to now is 50.7 secs Computing kpt #: 142 total cpu time spent up to now is 51.0 secs Computing kpt #: 143 total cpu time spent up to now is 51.4 secs Computing kpt #: 144 total cpu time spent up to now is 51.7 secs Computing kpt #: 145 total cpu time spent up to now is 52.1 secs Computing kpt #: 146 total cpu time spent up to now is 52.5 secs Computing kpt #: 147 total cpu time spent up to now is 52.9 secs Computing kpt #: 148 total cpu time spent up to now is 53.3 secs Computing kpt #: 149 total cpu time spent up to now is 53.7 secs Computing kpt #: 150 total cpu time spent up to now is 54.2 secs Computing kpt #: 151 total cpu time spent up to now is 54.7 secs Computing kpt #: 152 total cpu time spent up to now is 55.0 secs Computing kpt #: 153 total cpu time spent up to now is 55.4 secs Computing kpt #: 154 total cpu time spent up to now is 55.7 secs Computing kpt #: 155 total cpu time spent up to now is 56.0 secs Computing kpt #: 156 total cpu time spent up to now is 56.3 secs Computing kpt #: 157 total cpu time spent up to now is 56.6 secs Computing kpt #: 158 total cpu time spent up to now is 56.9 secs Computing kpt #: 159 total cpu time spent up to now is 57.1 secs Computing kpt #: 160 total cpu time spent up to now is 57.4 secs Computing kpt #: 161 total cpu time spent up to now is 57.7 secs Computing kpt #: 162 total cpu time spent up to now is 58.0 secs Computing kpt #: 163 total cpu time spent up to now is 58.2 secs Computing kpt #: 164 total cpu time spent up to now is 58.5 secs Computing kpt #: 165 total cpu time spent up to now is 58.8 secs Computing kpt #: 166 total cpu time spent up to now is 59.0 secs Computing kpt #: 167 total cpu time spent up to now is 59.3 secs Computing kpt #: 168 total cpu time spent up to now is 59.6 secs Computing kpt #: 169 total cpu time spent up to now is 60.1 secs Computing kpt #: 170 total cpu time spent up to now is 60.6 secs Computing kpt #: 171 total cpu time spent up to now is 61.0 secs Computing kpt #: 172 total cpu time spent up to now is 61.5 secs Computing kpt #: 173 total cpu time spent up to now is 62.0 secs Computing kpt #: 174 total cpu time spent up to now is 62.4 secs Computing kpt #: 175 total cpu time spent up to now is 62.9 secs Computing kpt #: 176 total cpu time spent up to now is 63.3 secs Computing kpt #: 177 total cpu time spent up to now is 63.8 secs Computing kpt #: 178 total cpu time spent up to now is 64.3 secs Computing kpt #: 179 total cpu time spent up to now is 64.7 secs Computing kpt #: 180 total cpu time spent up to now is 65.3 secs Computing kpt #: 181 total cpu time spent up to now is 65.8 secs Computing kpt #: 182 total cpu time spent up to now is 66.2 secs Computing kpt #: 183 total cpu time spent up to now is 66.7 secs Computing kpt #: 184 total cpu time spent up to now is 67.2 secs Computing kpt #: 185 total cpu time spent up to now is 67.7 secs Computing kpt #: 186 total cpu time spent up to now is 68.2 secs Computing kpt #: 187 total cpu time spent up to now is 68.4 secs Computing kpt #: 188 total cpu time spent up to now is 68.8 secs Computing kpt #: 189 total cpu time spent up to now is 69.1 secs Computing kpt #: 190 total cpu time spent up to now is 69.4 secs Computing kpt #: 191 total cpu time spent up to now is 69.6 secs Computing kpt #: 192 total cpu time spent up to now is 69.9 secs Computing kpt #: 193 total cpu time spent up to now is 70.2 secs Computing kpt #: 194 total cpu time spent up to now is 70.5 secs Computing kpt #: 195 total cpu time spent up to now is 70.8 secs Computing kpt #: 196 total cpu time spent up to now is 71.0 secs Computing kpt #: 197 total cpu time spent up to now is 71.3 secs Computing kpt #: 198 total cpu time spent up to now is 71.6 secs Computing kpt #: 199 total cpu time spent up to now is 71.9 secs Computing kpt #: 200 total cpu time spent up to now is 72.2 secs Computing kpt #: 201 total cpu time spent up to now is 72.4 secs Computing kpt #: 202 total cpu time spent up to now is 72.7 secs Computing kpt #: 203 total cpu time spent up to now is 73.0 secs Computing kpt #: 204 total cpu time spent up to now is 73.2 secs Computing kpt #: 205 total cpu time spent up to now is 73.5 secs Computing kpt #: 206 total cpu time spent up to now is 73.8 secs Computing kpt #: 207 total cpu time spent up to now is 74.0 secs Computing kpt #: 208 total cpu time spent up to now is 74.3 secs Computing kpt #: 209 total cpu time spent up to now is 74.6 secs Computing kpt #: 210 total cpu time spent up to now is 74.8 secs Computing kpt #: 211 total cpu time spent up to now is 75.1 secs Computing kpt #: 212 total cpu time spent up to now is 75.3 secs Computing kpt #: 213 total cpu time spent up to now is 75.6 secs Computing kpt #: 214 total cpu time spent up to now is 75.9 secs Computing kpt #: 215 total cpu time spent up to now is 76.2 secs Computing kpt #: 216 total cpu time spent up to now is 76.4 secs Computing kpt #: 217 total cpu time spent up to now is 76.7 secs Computing kpt #: 218 total cpu time spent up to now is 77.0 secs Computing kpt #: 219 total cpu time spent up to now is 77.2 secs Computing kpt #: 220 total cpu time spent up to now is 77.5 secs Computing kpt #: 221 total cpu time spent up to now is 77.8 secs Computing kpt #: 222 total cpu time spent up to now is 78.2 secs Computing kpt #: 223 total cpu time spent up to now is 78.6 secs Computing kpt #: 224 total cpu time spent up to now is 79.3 secs Computing kpt #: 225 total cpu time spent up to now is 79.8 secs Computing kpt #: 226 total cpu time spent up to now is 80.3 secs Computing kpt #: 227 total cpu time spent up to now is 80.7 secs Computing kpt #: 228 total cpu time spent up to now is 81.1 secs Computing kpt #: 229 total cpu time spent up to now is 81.4 secs Computing kpt #: 230 total cpu time spent up to now is 81.8 secs Computing kpt #: 231 total cpu time spent up to now is 82.1 secs Computing kpt #: 232 total cpu time spent up to now is 82.5 secs Computing kpt #: 233 total cpu time spent up to now is 82.8 secs Computing kpt #: 234 total cpu time spent up to now is 83.1 secs Computing kpt #: 235 total cpu time spent up to now is 83.3 secs Computing kpt #: 236 total cpu time spent up to now is 83.6 secs Computing kpt #: 237 total cpu time spent up to now is 83.9 secs Computing kpt #: 238 total cpu time spent up to now is 84.2 secs Computing kpt #: 239 total cpu time spent up to now is 84.4 secs Computing kpt #: 240 total cpu time spent up to now is 84.7 secs Computing kpt #: 241 total cpu time spent up to now is 85.0 secs Computing kpt #: 242 total cpu time spent up to now is 85.2 secs Computing kpt #: 243 total cpu time spent up to now is 85.5 secs Computing kpt #: 244 total cpu time spent up to now is 85.7 secs Computing kpt #: 245 total cpu time spent up to now is 86.0 secs Computing kpt #: 246 total cpu time spent up to now is 86.3 secs Computing kpt #: 247 total cpu time spent up to now is 86.5 secs Computing kpt #: 248 total cpu time spent up to now is 86.8 secs Computing kpt #: 249 total cpu time spent up to now is 87.1 secs Computing kpt #: 250 total cpu time spent up to now is 87.4 secs Computing kpt #: 251 total cpu time spent up to now is 87.6 secs Computing kpt #: 252 total cpu time spent up to now is 87.9 secs Computing kpt #: 253 total cpu time spent up to now is 88.2 secs Computing kpt #: 254 total cpu time spent up to now is 88.4 secs Computing kpt #: 255 total cpu time spent up to now is 88.7 secs Computing kpt #: 256 total cpu time spent up to now is 89.0 secs Computing kpt #: 257 total cpu time spent up to now is 89.3 secs Computing kpt #: 258 total cpu time spent up to now is 89.5 secs Computing kpt #: 259 total cpu time spent up to now is 89.8 secs Computing kpt #: 260 total cpu time spent up to now is 90.1 secs Computing kpt #: 261 total cpu time spent up to now is 90.5 secs Computing kpt #: 262 total cpu time spent up to now is 90.9 secs Computing kpt #: 263 total cpu time spent up to now is 91.3 secs Computing kpt #: 264 total cpu time spent up to now is 91.7 secs Computing kpt #: 265 total cpu time spent up to now is 92.1 secs Computing kpt #: 266 total cpu time spent up to now is 92.5 secs Computing kpt #: 267 total cpu time spent up to now is 93.0 secs Computing kpt #: 268 total cpu time spent up to now is 93.4 secs Computing kpt #: 269 total cpu time spent up to now is 93.7 secs Computing kpt #: 270 total cpu time spent up to now is 94.0 secs Computing kpt #: 271 total cpu time spent up to now is 94.6 secs Computing kpt #: 272 total cpu time spent up to now is 94.9 secs Computing kpt #: 273 total cpu time spent up to now is 95.2 secs Computing kpt #: 274 total cpu time spent up to now is 95.5 secs Computing kpt #: 275 total cpu time spent up to now is 95.7 secs Computing kpt #: 276 total cpu time spent up to now is 96.0 secs Computing kpt #: 277 total cpu time spent up to now is 96.2 secs Computing kpt #: 278 total cpu time spent up to now is 96.5 secs Computing kpt #: 279 total cpu time spent up to now is 96.8 secs Computing kpt #: 280 total cpu time spent up to now is 97.0 secs Computing kpt #: 281 total cpu time spent up to now is 97.3 secs Computing kpt #: 282 total cpu time spent up to now is 97.6 secs Computing kpt #: 283 total cpu time spent up to now is 97.8 secs Computing kpt #: 284 total cpu time spent up to now is 98.1 secs Computing kpt #: 285 total cpu time spent up to now is 98.5 secs Computing kpt #: 286 total cpu time spent up to now is 98.9 secs Computing kpt #: 287 total cpu time spent up to now is 99.3 secs Computing kpt #: 288 total cpu time spent up to now is 99.8 secs Computing kpt #: 289 total cpu time spent up to now is 100.3 secs Computing kpt #: 290 total cpu time spent up to now is 100.7 secs Computing kpt #: 291 total cpu time spent up to now is 101.2 secs Computing kpt #: 292 total cpu time spent up to now is 101.6 secs Computing kpt #: 293 total cpu time spent up to now is 102.0 secs Computing kpt #: 294 total cpu time spent up to now is 102.4 secs Computing kpt #: 295 total cpu time spent up to now is 102.9 secs Computing kpt #: 296 total cpu time spent up to now is 103.3 secs Computing kpt #: 297 total cpu time spent up to now is 103.9 secs Computing kpt #: 298 total cpu time spent up to now is 104.6 secs Computing kpt #: 299 total cpu time spent up to now is 105.0 secs Computing kpt #: 300 total cpu time spent up to now is 105.2 secs Computing kpt #: 301 total cpu time spent up to now is 105.5 secs Computing kpt #: 302 total cpu time spent up to now is 105.8 secs Computing kpt #: 303 total cpu time spent up to now is 106.1 secs Computing kpt #: 304 total cpu time spent up to now is 106.4 secs Computing kpt #: 305 total cpu time spent up to now is 106.6 secs Computing kpt #: 306 total cpu time spent up to now is 106.9 secs Computing kpt #: 307 total cpu time spent up to now is 107.2 secs Computing kpt #: 308 total cpu time spent up to now is 107.5 secs Computing kpt #: 309 total cpu time spent up to now is 107.8 secs Computing kpt #: 310 total cpu time spent up to now is 108.1 secs Computing kpt #: 311 total cpu time spent up to now is 108.3 secs Computing kpt #: 312 total cpu time spent up to now is 108.6 secs Computing kpt #: 313 total cpu time spent up to now is 108.9 secs Computing kpt #: 314 total cpu time spent up to now is 109.1 secs Computing kpt #: 315 total cpu time spent up to now is 109.4 secs Computing kpt #: 316 total cpu time spent up to now is 109.7 secs Computing kpt #: 317 total cpu time spent up to now is 110.0 secs Computing kpt #: 318 total cpu time spent up to now is 110.2 secs Computing kpt #: 319 total cpu time spent up to now is 110.5 secs Computing kpt #: 320 total cpu time spent up to now is 110.8 secs Computing kpt #: 321 total cpu time spent up to now is 111.0 secs ethr = 4.55E-08, avg # of iterations = 24.5 total cpu time spent up to now is 111.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3073 PWs) bands (ev): -19.9956 -19.9956 -6.7048 -6.7048 -4.7997 -4.7997 -4.6416 -4.6416 -1.3993 -1.3993 3.4081 3.4081 3.5561 3.5561 5.2001 5.2001 5.2033 5.2033 5.9308 5.9308 6.9916 6.9916 8.1892 8.1892 8.3096 8.3096 8.5882 8.5882 10.4820 10.4820 k = 0.0000 0.0000 0.0205 ( 3069 PWs) bands (ev): -19.9955 -19.9955 -6.7049 -6.7049 -4.7998 -4.7998 -4.6420 -4.6420 -1.3974 -1.3974 3.4054 3.4054 3.5576 3.5576 5.1786 5.1786 5.2028 5.2028 5.9581 5.9581 6.9877 6.9877 8.1858 8.1858 8.3066 8.3066 8.5897 8.5897 10.4890 10.4890 k = 0.0000 0.0000 0.0409 ( 3065 PWs) bands (ev): -19.9955 -19.9955 -6.7053 -6.7053 -4.8001 -4.8001 -4.6435 -4.6435 -1.3917 -1.3917 3.3974 3.3974 3.5622 3.5622 5.1135 5.1135 5.2104 5.2104 6.0312 6.0312 6.9761 6.9761 8.1666 8.1666 8.3069 8.3069 8.5943 8.5943 10.5088 10.5088 k = 0.0000 0.0000 0.0614 ( 3065 PWs) bands (ev): -19.9953 -19.9953 -6.7060 -6.7060 -4.8006 -4.8006 -4.6459 -4.6459 -1.3822 -1.3822 3.3843 3.3843 3.5698 3.5698 5.0239 5.0239 5.2229 5.2229 6.1343 6.1343 6.9577 6.9577 8.1182 8.1182 8.3253 8.3253 8.6028 8.6028 10.5383 10.5383 k = 0.0000 0.0000 0.0819 ( 3065 PWs) bands (ev): -19.9951 -19.9951 -6.7069 -6.7069 -4.8012 -4.8012 -4.6491 -4.6491 -1.3690 -1.3690 3.3665 3.3665 3.5803 3.5803 4.9214 4.9214 5.2398 5.2398 6.2556 6.2556 6.9334 6.9334 8.0422 8.0422 8.3624 8.3624 8.6158 8.6158 10.5734 10.5734 k = 0.0000 0.0000 0.1023 ( 3066 PWs) bands (ev): -19.9948 -19.9948 -6.7081 -6.7081 -4.8021 -4.8021 -4.6533 -4.6533 -1.3521 -1.3521 3.3444 3.3444 3.5935 3.5935 4.8126 4.8126 5.2605 5.2605 6.3884 6.3884 6.9045 6.9045 7.9462 7.9462 8.4134 8.4134 8.6335 8.6335 10.6101 10.6101 k = 0.0000 0.0000 0.1228 ( 3062 PWs) bands (ev): -19.9945 -19.9945 -6.7096 -6.7096 -4.8031 -4.8031 -4.6583 -4.6583 -1.3315 -1.3315 3.3187 3.3187 3.6092 3.6092 4.7012 4.7012 5.2844 5.2844 6.5293 6.5293 6.8721 6.8721 7.8358 7.8358 8.4748 8.4748 8.6566 8.6566 10.6449 10.6449 k = 0.0000 0.0000 0.1433 ( 3064 PWs) bands (ev): -19.9941 -19.9941 -6.7112 -6.7112 -4.8043 -4.8043 -4.6641 -4.6641 -1.3073 -1.3073 3.2898 3.2898 3.6273 3.6273 4.5890 4.5890 5.3108 5.3108 6.6762 6.6762 6.8372 6.8372 7.7155 7.7155 8.5440 8.5440 8.6858 8.6858 10.6750 10.6750 k = 0.0000 0.0000 0.1637 ( 3058 PWs) bands (ev): -19.9937 -19.9937 -6.7132 -6.7132 -4.8057 -4.8057 -4.6706 -4.6706 -1.2797 -1.2797 3.2583 3.2583 3.6474 3.6474 4.4773 4.4773 5.3390 5.3390 6.8008 6.8008 6.8281 6.8281 7.5884 7.5884 8.6177 8.6177 8.7231 8.7231 10.6979 10.6979 k = 0.0000 0.0000 0.1842 ( 3058 PWs) bands (ev): -19.9932 -19.9932 -6.7153 -6.7153 -4.8072 -4.8072 -4.6777 -4.6777 -1.2486 -1.2486 3.2247 3.2247 3.6691 3.6691 4.3668 4.3668 5.3683 5.3683 6.7636 6.7636 6.9840 6.9840 7.4572 7.4572 8.6901 8.6901 8.7736 8.7736 10.7106 10.7106 k = 0.0000 0.0000 0.2047 ( 3058 PWs) bands (ev): -19.9927 -19.9927 -6.7177 -6.7177 -4.8089 -4.8089 -4.6854 -4.6854 -1.2142 -1.2142 3.1896 3.1896 3.6922 3.6922 4.2579 4.2579 5.3980 5.3980 6.7261 6.7261 7.1438 7.1438 7.3239 7.3239 8.7538 8.7538 8.8443 8.8443 10.7078 10.7078 k = 0.0000 0.0000 0.2251 ( 3054 PWs) bands (ev): -19.9921 -19.9921 -6.7202 -6.7202 -4.8106 -4.8106 -4.6937 -4.6937 -1.1765 -1.1765 3.1534 3.1534 3.7161 3.7161 4.1508 4.1508 5.4277 5.4277 6.6888 6.6888 7.1905 7.1905 7.3069 7.3069 8.8105 8.8105 8.9327 8.9327 10.6818 10.6818 k = 0.0000 0.0000 0.2456 ( 3050 PWs) bands (ev): -19.9914 -19.9914 -6.7230 -6.7230 -4.8126 -4.8126 -4.7023 -4.7023 -1.1357 -1.1357 3.1165 3.1165 3.7403 3.7403 4.0459 4.0459 5.4567 5.4567 6.6522 6.6522 7.0582 7.0582 7.4732 7.4732 8.8671 8.8671 9.0316 9.0316 10.6229 10.6229 k = 0.0000 0.0000 0.2661 ( 3054 PWs) bands (ev): -19.9908 -19.9908 -6.7259 -6.7259 -4.8146 -4.8146 -4.7113 -4.7113 -1.0918 -1.0918 3.0793 3.0793 3.7641 3.7641 3.9433 3.9433 5.4846 5.4846 6.6164 6.6164 6.9285 6.9285 7.6425 7.6425 8.9270 8.9270 9.1375 9.1375 10.5270 10.5270 k = 0.0000 0.0000 0.2865 ( 3054 PWs) bands (ev): -19.9901 -19.9901 -6.7290 -6.7290 -4.8168 -4.8168 -4.7206 -4.7206 -1.0451 -1.0451 3.0421 3.0421 3.7867 3.7867 3.8430 3.8430 5.5111 5.5111 6.5817 6.5817 6.8026 6.8026 7.8147 7.8147 8.9915 8.9915 9.2487 9.2487 10.4005 10.4005 k = 0.0000 0.0000 0.3070 ( 3052 PWs) bands (ev): -19.9893 -19.9893 -6.7322 -6.7322 -4.8191 -4.8191 -4.7300 -4.7300 -0.9954 -0.9954 3.0052 3.0052 3.7453 3.7453 3.8075 3.8075 5.5358 5.5358 6.5482 6.5482 6.6815 6.6815 7.9897 7.9897 9.0611 9.0611 9.3646 9.3646 10.2549 10.2549 k = 0.0000 0.0000 0.3275 ( 3062 PWs) bands (ev): -19.9885 -19.9885 -6.7355 -6.7355 -4.8215 -4.8215 -4.7396 -4.7396 -0.9431 -0.9431 2.9689 2.9689 3.6501 3.6501 3.8254 3.8254 5.5585 5.5585 6.5160 6.5160 6.5662 6.5662 8.1674 8.1674 9.1358 9.1358 9.4844 9.4844 10.0995 10.0995 k = 0.0000 0.0000 0.3479 ( 3074 PWs) bands (ev): -19.9877 -19.9877 -6.7389 -6.7389 -4.8240 -4.8240 -4.7491 -4.7491 -0.8881 -0.8881 2.9334 2.9334 3.5574 3.5574 3.8395 3.8395 5.5790 5.5790 6.4578 6.4578 6.4853 6.4853 8.3477 8.3477 9.2155 9.2155 9.6079 9.6079 9.9405 9.9405 k = 0.0000 0.0000 0.3684 ( 3070 PWs) bands (ev): -19.9869 -19.9869 -6.7424 -6.7424 -4.8267 -4.8267 -4.7586 -4.7586 -0.8306 -0.8306 2.8988 2.8988 3.4675 3.4675 3.8489 3.8489 5.5973 5.5973 6.3570 6.3570 6.4560 6.4560 8.5306 8.5306 9.3001 9.3001 9.7317 9.7317 9.7849 9.7849 k = 0.0000 0.0000 0.3888 ( 3070 PWs) bands (ev): -19.9860 -19.9860 -6.7460 -6.7460 -4.8296 -4.8296 -4.7679 -4.7679 -0.7706 -0.7706 2.8653 2.8653 3.3802 3.3802 3.8524 3.8524 5.6132 5.6132 6.2646 6.2646 6.4281 6.4281 8.7159 8.7159 9.3888 9.3888 9.6237 9.6237 9.8673 9.8673 k = 0.0000 0.0000 0.4093 ( 3070 PWs) bands (ev): -19.9852 -19.9852 -6.7497 -6.7497 -4.8327 -4.8327 -4.7769 -4.7769 -0.7084 -0.7084 2.8330 2.8330 3.2956 3.2956 3.8493 3.8493 5.6269 5.6269 6.1809 6.1809 6.4018 6.4018 8.9038 8.9038 9.4597 9.4597 9.4943 9.4943 10.0005 10.0005 k = 0.0000 0.0000 0.4298 ( 3076 PWs) bands (ev): -19.9843 -19.9843 -6.7533 -6.7533 -4.8361 -4.8361 -4.7854 -4.7854 -0.6440 -0.6440 2.8021 2.8021 3.2137 3.2137 3.8387 3.8387 5.6383 5.6383 6.1063 6.1063 6.3769 6.3769 9.0940 9.0940 9.3240 9.3240 9.5804 9.5804 10.1369 10.1369 k = 0.0000 0.0000 0.4502 ( 3076 PWs) bands (ev): -19.9834 -19.9834 -6.7570 -6.7570 -4.8400 -4.8400 -4.7934 -4.7934 -0.5774 -0.5774 2.7727 2.7727 3.1346 3.1346 3.8202 3.8202 5.6474 5.6474 6.0405 6.0405 6.3535 6.3535 9.1862 9.1862 9.2865 9.2865 9.6776 9.6776 10.2761 10.2761 k = 0.0000 0.0000 0.4707 ( 3076 PWs) bands (ev): -19.9824 -19.9824 -6.7607 -6.7607 -4.8443 -4.8443 -4.8007 -4.8007 -0.5089 -0.5089 2.7447 2.7447 3.0583 3.0583 3.7936 3.7936 5.6543 5.6543 5.9830 5.9830 6.3315 6.3315 9.0572 9.0572 9.4813 9.4813 9.7744 9.7744 10.4177 10.4177 k = 0.0000 0.0000 0.4912 ( 3080 PWs) bands (ev): -19.9815 -19.9815 -6.7644 -6.7644 -4.8492 -4.8492 -4.8071 -4.8071 -0.4385 -0.4385 2.7182 2.7182 2.9847 2.9847 3.7591 3.7591 5.6591 5.6591 5.9326 5.9326 6.3108 6.3108 8.9387 8.9387 9.6783 9.6783 9.8666 9.8666 10.5613 10.5613 k = 0.0000 0.0000 0.5116 ( 3080 PWs) bands (ev): -19.9806 -19.9806 -6.7680 -6.7680 -4.8546 -4.8546 -4.8126 -4.8126 -0.3663 -0.3663 2.6933 2.6933 2.9140 2.9140 3.7170 3.7170 5.6617 5.6617 5.8879 5.8879 6.2914 6.2914 8.8322 8.8322 9.8774 9.8774 9.9473 9.9473 10.6866 10.6867 k = 0.0000 0.0000 0.5321 ( 3076 PWs) bands (ev): -19.9797 -19.9797 -6.7716 -6.7716 -4.8606 -4.8606 -4.8172 -4.8172 -0.2926 -0.2926 2.6700 2.6700 2.8460 2.8460 3.6681 3.6681 5.6623 5.6623 5.8473 5.8473 6.2732 6.2732 8.7392 8.7392 10.0051 10.0051 10.0787 10.0787 10.6376 10.6376 k = 0.0000 0.0000 0.5526 ( 3076 PWs) bands (ev): -19.9788 -19.9788 -6.7751 -6.7751 -4.8669 -4.8669 -4.8211 -4.8211 -0.2173 -0.2173 2.6482 2.6482 2.7809 2.7809 3.6133 3.6133 5.6604 5.6604 5.8093 5.8093 6.2561 6.2561 8.6610 8.6610 10.0265 10.0265 10.2817 10.2817 10.5853 10.5853 k = 0.0000 0.0000 0.5730 ( 3076 PWs) bands (ev): -19.9779 -19.9779 -6.7786 -6.7786 -4.8735 -4.8735 -4.8244 -4.8244 -0.1406 -0.1406 2.6280 2.6280 2.7186 2.7186 3.5536 3.5536 5.6551 5.6551 5.7730 5.7730 6.2401 6.2401 8.5987 8.5987 10.0046 10.0046 10.4861 10.4861 10.5338 10.5338 k = 0.0000 0.0000 0.5935 ( 3076 PWs) bands (ev): -19.9770 -19.9770 -6.7819 -6.7819 -4.8802 -4.8802 -4.8271 -4.8271 -0.0627 -0.0627 2.6094 2.6094 2.6592 2.6592 3.4900 3.4900 5.6437 5.6437 5.7397 5.7397 6.2250 6.2250 8.5532 8.5532 9.9470 9.9470 10.4825 10.4825 10.6930 10.6930 k = 0.0000 0.0000 0.6140 ( 3070 PWs) bands (ev): -19.9761 -19.9761 -6.7852 -6.7852 -4.8868 -4.8868 -4.8294 -4.8294 0.0162 0.0162 2.5922 2.5922 2.6026 2.6026 3.4235 3.4235 5.6209 5.6209 5.7134 5.7134 6.2107 6.2107 8.5251 8.5251 9.8674 9.8674 10.4335 10.4335 10.9002 10.9002 k = 0.0000 0.0000 0.6344 ( 3062 PWs) bands (ev): -19.9753 -19.9753 -6.7883 -6.7883 -4.8933 -4.8933 -4.8314 -4.8314 0.0960 0.0960 2.5489 2.5489 2.5765 2.5765 3.3550 3.3550 5.5829 5.5829 5.6970 5.6970 6.1973 6.1973 8.5143 8.5143 9.7768 9.7768 10.3862 10.3862 11.1052 11.1052 k = 0.0000 0.0000 0.6549 ( 3058 PWs) bands (ev): -19.9745 -19.9745 -6.7913 -6.7913 -4.8996 -4.8996 -4.8330 -4.8330 0.1765 0.1765 2.4981 2.4981 2.5623 2.5623 3.2854 3.2854 5.5325 5.5325 5.6878 5.6878 6.1848 6.1848 8.5204 8.5204 9.6817 9.6817 10.3408 10.3408 11.2457 11.2457 k = 0.0000 0.0000 0.6754 ( 3054 PWs) bands (ev): -19.9737 -19.9737 -6.7942 -6.7942 -4.9057 -4.9057 -4.8345 -4.8345 0.2574 0.2574 2.4501 2.4501 2.5494 2.5494 3.2153 3.2153 5.4735 5.4735 5.6821 5.6821 6.1730 6.1730 8.5424 8.5424 9.5859 9.5859 10.2975 10.2975 11.3846 11.3846 k = 0.0000 0.0000 0.6958 ( 3050 PWs) bands (ev): -19.9729 -19.9729 -6.7969 -6.7969 -4.9115 -4.9115 -4.8358 -4.8358 0.3385 0.3385 2.4050 2.4050 2.5378 2.5378 3.1455 3.1455 5.4083 5.4083 5.6782 5.6782 6.1619 6.1619 8.5791 8.5791 9.4917 9.4917 10.2562 10.2562 11.4474 11.4475 k = 0.0000 0.0000 0.7163 ( 3054 PWs) bands (ev): -19.9722 -19.9722 -6.7995 -6.7995 -4.9169 -4.9169 -4.8369 -4.8369 0.4196 0.4196 2.3628 2.3628 2.5274 2.5274 3.0764 3.0764 5.3386 5.3386 5.6752 5.6752 6.1517 6.1517 8.6290 8.6290 9.4006 9.4006 10.2170 10.2170 11.4270 11.4270 k = 0.0000 0.0000 0.7368 ( 3058 PWs) bands (ev): -19.9715 -19.9715 -6.8019 -6.8019 -4.9220 -4.9220 -4.8378 -4.8378 0.5003 0.5003 2.3235 2.3235 2.5181 2.5181 3.0085 3.0085 5.2659 5.2659 5.6729 5.6729 6.1422 6.1422 8.6903 8.6903 9.3135 9.3135 10.1799 10.1799 11.4031 11.4031 k = 0.0000 0.0000 0.7572 ( 3054 PWs) bands (ev): -19.9709 -19.9709 -6.8042 -6.8042 -4.9268 -4.9268 -4.8386 -4.8386 0.5801 0.5801 2.2871 2.2871 2.5100 2.5100 2.9423 2.9423 5.1917 5.1917 5.6711 5.6711 6.1335 6.1335 8.7610 8.7610 9.2314 9.2314 10.1447 10.1447 11.3795 11.3795 k = 0.0000 0.0000 0.7777 ( 3048 PWs) bands (ev): -19.9703 -19.9703 -6.8063 -6.8063 -4.9312 -4.9312 -4.8393 -4.8393 0.6588 0.6588 2.2536 2.2536 2.5028 2.5028 2.8781 2.8781 5.1174 5.1174 5.6697 5.6697 6.1255 6.1255 8.8389 8.8389 9.1553 9.1553 10.1115 10.1115 11.3571 11.3571 k = 0.0000 0.0000 0.7982 ( 3046 PWs) bands (ev): -19.9697 -19.9697 -6.8083 -6.8083 -4.9352 -4.9352 -4.8399 -4.8399 0.7357 0.7357 2.2229 2.2229 2.4965 2.4965 2.8162 2.8162 5.0442 5.0442 5.6686 5.6686 6.1182 6.1182 8.9198 8.9198 9.0880 9.0880 10.0801 10.0801 11.3363 11.3363 k = 0.0000 0.0000 0.8186 ( 3052 PWs) bands (ev): -19.9692 -19.9692 -6.8100 -6.8100 -4.9388 -4.9388 -4.8404 -4.8404 0.8102 0.8102 2.1952 2.1952 2.4910 2.4910 2.7571 2.7571 4.9735 4.9735 5.6679 5.6679 6.1116 6.1116 8.9759 8.9759 9.0555 9.0555 10.0503 10.0503 11.3172 11.3172 k = 0.0000 0.0000 0.8391 ( 3048 PWs) bands (ev): -19.9687 -19.9687 -6.8116 -6.8116 -4.9421 -4.9421 -4.8409 -4.8409 0.8817 0.8817 2.1704 2.1704 2.4861 2.4861 2.7012 2.7012 4.9065 4.9065 5.6673 5.6673 6.1058 6.1058 8.9424 8.9424 9.1214 9.1214 10.0220 10.0220 11.2999 11.2999 k = 0.0000 0.0000 0.8596 ( 3048 PWs) bands (ev): -19.9683 -19.9683 -6.8130 -6.8130 -4.9450 -4.9450 -4.8412 -4.8412 0.9493 0.9493 2.1485 2.1485 2.4817 2.4817 2.6491 2.6491 4.8443 4.8443 5.6670 5.6670 6.1006 6.1006 8.8929 8.8929 9.2101 9.2101 9.9947 9.9947 11.2846 11.2846 k = 0.0000 0.0000 0.8800 ( 3052 PWs) bands (ev): -19.9679 -19.9679 -6.8142 -6.8142 -4.9475 -4.9475 -4.8415 -4.8415 1.0120 1.0120 2.1296 2.1296 2.4775 2.4775 2.6015 2.6015 4.7880 4.7880 5.6669 5.6669 6.0961 6.0961 8.8475 8.8475 9.3000 9.3000 9.9682 9.9682 11.2712 11.2712 k = 0.0000 0.0000 0.9005 ( 3060 PWs) bands (ev): -19.9676 -19.9676 -6.8152 -6.8152 -4.9496 -4.9496 -4.8417 -4.8417 1.0686 1.0686 2.1135 2.1135 2.4731 2.4731 2.5597 2.5597 4.7386 4.7386 5.6669 5.6669 6.0924 6.0924 8.8082 8.8082 9.3871 9.3871 9.9418 9.9418 11.2597 11.2597 k = 0.0000 0.0000 0.9210 ( 3064 PWs) bands (ev): -19.9674 -19.9674 -6.8161 -6.8161 -4.9513 -4.9513 -4.8419 -4.8419 1.1178 1.1178 2.1004 2.1004 2.4671 2.4671 2.5257 2.5257 4.6968 4.6968 5.6669 5.6669 6.0893 6.0893 8.7756 8.7756 9.4689 9.4689 9.9149 9.9149 11.2504 11.2504 k = 0.0000 0.0000 0.9414 ( 3060 PWs) bands (ev): -19.9672 -19.9672 -6.8168 -6.8168 -4.9526 -4.9526 -4.8420 -4.8420 1.1582 1.1582 2.0901 2.0901 2.4574 2.4574 2.5027 2.5027 4.6636 4.6636 5.6670 5.6670 6.0868 6.0868 8.7501 8.7501 9.5431 9.5431 9.8873 9.8873 11.2430 11.2430 k = 0.0000 0.0000 0.9619 ( 3066 PWs) bands (ev): -19.9670 -19.9670 -6.8172 -6.8172 -4.9536 -4.9536 -4.8421 -4.8421 1.1884 1.1884 2.0828 2.0828 2.4446 2.4446 2.4912 2.4912 4.6393 4.6393 5.6671 5.6671 6.0851 6.0851 8.7317 8.7317 9.6066 9.6066 9.8591 9.8591 11.2378 11.2378 k = 0.0000 0.0000 0.9824 ( 3068 PWs) bands (ev): -19.9669 -19.9669 -6.8175 -6.8175 -4.9542 -4.9542 -4.8422 -4.8422 1.2071 1.2071 2.0784 2.0784 2.4341 2.4341 2.4865 2.4865 4.6246 4.6246 5.6672 5.6672 6.0841 6.0841 8.7206 8.7206 9.6542 9.6542 9.8336 9.8336 11.2347 11.2347 k = 0.0000 0.0000 1.0028 ( 3068 PWs) bands (ev): -19.9669 -19.9669 -6.8176 -6.8176 -4.9544 -4.9544 -4.8422 -4.8422 1.2134 1.2134 2.0770 2.0770 2.4302 2.4302 2.4853 2.4853 4.6197 4.6197 5.6672 5.6672 6.0837 6.0837 8.7169 8.7169 9.6737 9.6737 9.8217 9.8217 11.2336 11.2336 k = 0.0000 0.0000 1.0028 ( 3068 PWs) bands (ev): -19.9669 -19.9669 -6.8176 -6.8176 -4.9544 -4.9544 -4.8422 -4.8422 1.2134 1.2134 2.0770 2.0770 2.4302 2.4302 2.4853 2.4853 4.6197 4.6197 5.6672 5.6672 6.0837 6.0837 8.7169 8.7169 9.6737 9.6737 9.8217 9.8217 11.2336 11.2336 k =-0.0092 0.0160 1.0028 ( 3068 PWs) bands (ev): -19.9669 -19.9669 -6.8175 -6.8175 -4.9542 -4.9542 -4.8423 -4.8423 1.2146 1.2146 2.0482 2.0482 2.4372 2.4372 2.5105 2.5105 4.6194 4.6194 5.6683 5.6683 6.0819 6.0819 8.7148 8.7148 9.6760 9.6760 9.8204 9.8204 11.2379 11.2379 k =-0.0184 0.0320 1.0028 ( 3068 PWs) bands (ev): -19.9670 -19.9670 -6.8174 -6.8174 -4.9537 -4.9537 -4.8425 -4.8425 1.2180 1.2180 1.9794 1.9794 2.4451 2.4451 2.5817 2.5817 4.6183 4.6183 5.6716 5.6716 6.0766 6.0766 8.7084 8.7084 9.6826 9.6826 9.8167 9.8167 11.2506 11.2506 k =-0.0276 0.0479 1.0028 ( 3056 PWs) bands (ev): -19.9671 -19.9671 -6.8170 -6.8170 -4.9528 -4.9528 -4.8430 -4.8430 1.2236 1.2236 1.8936 1.8936 2.4518 2.4518 2.6779 2.6779 4.6163 4.6163 5.6771 5.6771 6.0680 6.0680 8.6980 8.6980 9.6928 9.6928 9.8106 9.8106 11.2715 11.2715 k =-0.0368 0.0639 1.0028 ( 3056 PWs) bands (ev): -19.9673 -19.9673 -6.8166 -6.8166 -4.9516 -4.9516 -4.8435 -4.8435 1.2313 1.2313 1.8015 1.8015 2.4594 2.4594 2.7863 2.7863 4.6133 4.6133 5.6849 5.6849 6.0567 6.0567 8.6838 8.6838 9.7053 9.7053 9.8027 9.8027 11.3003 11.3003 k =-0.0460 0.0799 1.0028 ( 3056 PWs) bands (ev): -19.9675 -19.9675 -6.8161 -6.8161 -4.9500 -4.9500 -4.8443 -4.8443 1.2412 1.2412 1.7077 1.7077 2.4686 2.4686 2.9017 2.9017 4.6091 4.6091 5.6948 5.6948 6.0434 6.0434 8.6661 8.6661 9.7180 9.7180 9.7940 9.7940 11.3366 11.3366 k =-0.0551 0.0959 1.0028 ( 3056 PWs) bands (ev): -19.9677 -19.9677 -6.8154 -6.8154 -4.9481 -4.9481 -4.8452 -4.8452 1.2531 1.2531 1.6140 1.6140 2.4796 2.4796 3.0220 3.0220 4.6034 4.6034 5.7070 5.7070 6.0289 6.0289 8.6455 8.6455 9.7270 9.7270 9.7868 9.7868 11.3798 11.3798 k =-0.0643 0.1118 1.0028 ( 3060 PWs) bands (ev): -19.9680 -19.9680 -6.8146 -6.8146 -4.9459 -4.9459 -4.8462 -4.8462 1.2669 1.2669 1.5213 1.5213 2.4925 2.4925 3.1461 3.1461 4.5959 4.5959 5.7214 5.7214 6.0141 6.0141 8.6223 8.6223 9.7271 9.7271 9.7849 9.7849 11.4293 11.4293 k =-0.0735 0.1278 1.0028 ( 3058 PWs) bands (ev): -19.9683 -19.9683 -6.8137 -6.8137 -4.9433 -4.9433 -4.8474 -4.8474 1.2823 1.2823 1.4304 1.4304 2.5074 2.5074 3.2736 3.2736 4.5862 4.5862 5.7380 5.7380 6.0000 6.0000 8.5970 8.5970 9.7166 9.7166 9.7877 9.7877 11.4842 11.4842 k =-0.0827 0.1438 1.0028 ( 3054 PWs) bands (ev): -19.9687 -19.9687 -6.8127 -6.8127 -4.9403 -4.9403 -4.8487 -4.8487 1.2976 1.2976 1.3430 1.3430 2.5242 2.5242 3.4040 3.4040 4.5740 4.5740 5.7568 5.7568 5.9875 5.9875 8.5702 8.5702 9.6994 9.6994 9.7896 9.7896 11.5439 11.5439 k =-0.0827 0.1438 1.0028 ( 3054 PWs) bands (ev): -19.9687 -19.9687 -6.8127 -6.8127 -4.9403 -4.9403 -4.8487 -4.8487 1.2976 1.2976 1.3430 1.3430 2.5242 2.5242 3.4040 3.4040 4.5740 4.5740 5.7568 5.7568 5.9875 5.9875 8.5702 8.5702 9.6994 9.6994 9.7896 9.7896 11.5439 11.5439 k =-0.0899 0.1563 0.9884 ( 3054 PWs) bands (ev): -19.9690 -19.9690 -6.8117 -6.8117 -4.9378 -4.9378 -4.8497 -4.8497 1.2690 1.2690 1.3153 1.3153 2.5407 2.5407 3.5083 3.5083 4.5653 4.5653 5.7730 5.7730 5.9796 5.9796 8.5502 8.5502 9.6757 9.6757 9.7912 9.7912 11.5932 11.5932 k =-0.0971 0.1688 0.9740 ( 3057 PWs) bands (ev): -19.9694 -19.9694 -6.8107 -6.8107 -4.9352 -4.9352 -4.8504 -4.8504 1.2049 1.2049 1.3203 1.3203 2.5622 2.5622 3.6147 3.6147 4.5605 4.5605 5.7903 5.7903 5.9736 5.9736 8.5338 8.5338 9.6415 9.6415 9.7895 9.7895 11.6434 11.6434 k =-0.1043 0.1813 0.9595 ( 3059 PWs) bands (ev): -19.9698 -19.9698 -6.8095 -6.8095 -4.9327 -4.9327 -4.8506 -4.8506 1.1417 1.1417 1.3222 1.3222 2.5878 2.5878 3.7230 3.7230 4.5597 4.5597 5.8087 5.8087 5.9698 5.9698 8.5211 8.5211 9.6017 9.6017 9.7798 9.7798 11.6917 11.6917 k =-0.1115 0.1938 0.9451 ( 3051 PWs) bands (ev): -19.9703 -19.9703 -6.8083 -6.8083 -4.9306 -4.9306 -4.8503 -4.8503 1.0807 1.0807 1.3201 1.3201 2.6169 2.6169 3.8331 3.8331 4.5633 4.5633 5.8282 5.8282 5.9686 5.9686 8.5125 8.5125 9.5581 9.5581 9.7612 9.7612 11.7235 11.7235 k =-0.1187 0.2063 0.9307 ( 3057 PWs) bands (ev): -19.9708 -19.9708 -6.8069 -6.8069 -4.9289 -4.9289 -4.8491 -4.8491 1.0219 1.0219 1.3145 1.3145 2.6484 2.6484 3.9447 3.9447 4.5714 4.5714 5.8487 5.8487 5.9700 5.9700 8.5083 8.5083 9.5115 9.5115 9.7340 9.7340 11.6419 11.6419 k =-0.1259 0.2188 0.9162 ( 3057 PWs) bands (ev): -19.9713 -19.9713 -6.8055 -6.8055 -4.9279 -4.9279 -4.8469 -4.8469 0.9655 0.9655 1.3059 1.3059 2.6813 2.6813 4.0578 4.0578 4.5844 4.5844 5.8702 5.8702 5.9743 5.9743 8.5088 8.5088 9.4626 9.4626 9.6988 9.6988 11.5027 11.5027 k =-0.1331 0.2314 0.9018 ( 3053 PWs) bands (ev): -19.9719 -19.9719 -6.8041 -6.8041 -4.9277 -4.9277 -4.8436 -4.8436 0.9114 0.9114 1.2947 1.2947 2.7148 2.7148 4.1719 4.1719 4.6025 4.6025 5.8929 5.8929 5.9814 5.9814 8.5142 8.5142 9.4122 9.4122 9.6564 9.6564 11.3521 11.3521 k =-0.1403 0.2439 0.8874 ( 3052 PWs) bands (ev): -19.9724 -19.9724 -6.8026 -6.8026 -4.9283 -4.9283 -4.8392 -4.8392 0.8598 0.8598 1.2815 1.2815 2.7478 2.7478 4.2868 4.2868 4.6263 4.6263 5.9168 5.9168 5.9915 5.9915 8.5247 8.5247 9.3610 9.3610 9.6073 9.6073 11.1975 11.1975 k =-0.1475 0.2564 0.8730 ( 3057 PWs) bands (ev): -19.9730 -19.9730 -6.8011 -6.8011 -4.9297 -4.9297 -4.8337 -4.8337 0.8105 0.8105 1.2668 1.2668 2.7796 2.7796 4.4021 4.4021 4.6558 4.6558 5.9422 5.9422 6.0045 6.0045 8.5406 8.5406 9.3097 9.3097 9.5519 9.5519 11.0420 11.0420 k =-0.1547 0.2689 0.8585 ( 3063 PWs) bands (ev): -19.9737 -19.9737 -6.7996 -6.7996 -4.9318 -4.9318 -4.8274 -4.8274 0.7637 0.7637 1.2508 1.2508 2.8095 2.8095 4.5172 4.5172 4.6916 4.6916 5.9692 5.9692 6.0203 6.0203 8.5620 8.5620 9.2593 9.2593 9.4901 9.4901 10.8879 10.8879 k =-0.1619 0.2814 0.8441 ( 3061 PWs) bands (ev): -19.9743 -19.9743 -6.7981 -6.7981 -4.9343 -4.9343 -4.8203 -4.8203 0.7192 0.7192 1.2341 1.2341 2.8367 2.8367 4.6315 4.6315 4.7337 4.7337 5.9983 5.9983 6.0389 6.0389 8.5891 8.5891 9.2105 9.2105 9.4217 9.4217 10.7372 10.7372 k =-0.1690 0.2939 0.8297 ( 3063 PWs) bands (ev): -19.9749 -19.9749 -6.7966 -6.7966 -4.9373 -4.9373 -4.8127 -4.8127 0.6771 0.6771 1.2169 1.2169 2.8610 2.8610 4.7441 4.7441 4.7825 4.7825 6.0295 6.0295 6.0606 6.0606 8.6219 8.6219 9.1641 9.1641 9.3462 9.3462 10.5917 10.5917 k =-0.1762 0.3064 0.8152 ( 3057 PWs) bands (ev): -19.9755 -19.9755 -6.7952 -6.7952 -4.9406 -4.9406 -4.8046 -4.8046 0.6375 0.6375 1.1995 1.1995 2.8821 2.8821 4.8362 4.8362 4.8556 4.8556 6.0620 6.0620 6.0868 6.0868 8.6604 8.6604 9.1207 9.1207 9.2632 9.2632 10.4530 10.4530 k =-0.1834 0.3189 0.8008 ( 3055 PWs) bands (ev): -19.9761 -19.9761 -6.7938 -6.7938 -4.9440 -4.9440 -4.7963 -4.7963 0.6003 0.6003 1.1822 1.1822 2.8997 2.8997 4.8982 4.8982 4.9615 4.9615 6.0930 6.0930 6.1210 6.1210 8.7046 8.7046 9.0807 9.0807 9.1726 9.1726 10.3224 10.3224 k =-0.1906 0.3314 0.7864 ( 3057 PWs) bands (ev): -19.9767 -19.9767 -6.7925 -6.7925 -4.9476 -4.9476 -4.7878 -4.7878 0.5654 0.5654 1.1651 1.1651 2.9141 2.9141 4.9657 4.9657 5.0628 5.0628 6.1211 6.1211 6.1655 6.1655 8.7544 8.7544 9.0413 9.0413 9.0778 9.0778 10.2007 10.2007 k =-0.1978 0.3439 0.7719 ( 3061 PWs) bands (ev): -19.9773 -19.9773 -6.7913 -6.7913 -4.9511 -4.9511 -4.7792 -4.7792 0.5330 0.5330 1.1485 1.1485 2.9252 2.9252 5.0389 5.0389 5.1574 5.1574 6.1481 6.1481 6.2194 6.2194 8.8089 8.8089 8.9602 8.9602 9.0224 9.0224 10.0885 10.0885 k =-0.2050 0.3564 0.7575 ( 3065 PWs) bands (ev): -19.9779 -19.9779 -6.7901 -6.7901 -4.9547 -4.9547 -4.7708 -4.7708 0.5030 0.5030 1.1326 1.1326 2.9335 2.9335 5.1172 5.1172 5.2439 5.2439 6.1747 6.1747 6.2829 6.2829 8.8381 8.8381 8.8783 8.8783 8.9968 8.9968 9.9853 9.9853 k =-0.2122 0.3689 0.7431 ( 3070 PWs) bands (ev): -19.9784 -19.9784 -6.7890 -6.7890 -4.9581 -4.9581 -4.7626 -4.7626 0.4754 0.4754 1.1174 1.1174 2.9392 2.9392 5.1999 5.1999 5.3212 5.3212 6.2009 6.2009 6.3566 6.3566 8.7244 8.7244 8.9334 8.9334 8.9824 8.9824 9.8905 9.8905 k =-0.2194 0.3815 0.7287 ( 3070 PWs) bands (ev): -19.9789 -19.9789 -6.7880 -6.7880 -4.9614 -4.9614 -4.7547 -4.7547 0.4502 0.4502 1.1032 1.1032 2.9427 2.9427 5.2861 5.2861 5.3885 5.3885 6.2264 6.2264 6.4409 6.4409 8.6005 8.6005 8.9566 8.9566 9.0168 9.0168 9.7895 9.7895 k =-0.2266 0.3940 0.7142 ( 3072 PWs) bands (ev): -19.9794 -19.9794 -6.7871 -6.7871 -4.9645 -4.9645 -4.7473 -4.7473 0.4274 0.4274 1.0900 1.0900 2.9444 2.9444 5.3743 5.3743 5.4464 5.4464 6.2508 6.2508 6.5354 6.5354 8.4741 8.4741 8.9534 8.9534 9.0883 9.0883 9.6114 9.6114 k =-0.2338 0.4065 0.6998 ( 3074 PWs) bands (ev): -19.9798 -19.9798 -6.7863 -6.7863 -4.9673 -4.9673 -4.7403 -4.7403 0.4070 0.4070 1.0779 1.0779 2.9447 2.9447 5.4604 5.4604 5.4984 5.4984 6.2736 6.2736 6.6391 6.6391 8.3477 8.3477 8.9541 8.9541 9.1647 9.1647 9.4347 9.4347 k =-0.2410 0.4190 0.6854 ( 3078 PWs) bands (ev): -19.9802 -19.9802 -6.7856 -6.7856 -4.9699 -4.9699 -4.7340 -4.7340 0.3891 0.3891 1.0671 1.0671 2.9440 2.9440 5.5213 5.5213 5.5669 5.5669 6.2944 6.2944 6.7504 6.7504 8.2238 8.2238 8.9607 8.9607 9.2182 9.2182 9.2882 9.2882 k =-0.2482 0.4315 0.6709 ( 3080 PWs) bands (ev): -19.9805 -19.9805 -6.7850 -6.7850 -4.9722 -4.9722 -4.7283 -4.7283 0.3735 0.3735 1.0575 1.0575 2.9427 2.9427 5.5556 5.5556 5.6527 5.6527 6.3128 6.3128 6.8673 6.8673 8.1049 8.1049 8.9729 8.9729 9.0808 9.0808 9.3400 9.3400 k =-0.2554 0.4440 0.6565 ( 3080 PWs) bands (ev): -19.9808 -19.9808 -6.7844 -6.7844 -4.9742 -4.9742 -4.7234 -4.7234 0.3603 0.3603 1.0493 1.0493 2.9409 2.9409 5.5806 5.5806 5.7373 5.7373 6.3285 6.3285 6.9870 6.9870 7.9940 7.9940 8.9175 8.9175 8.9943 8.9943 9.4166 9.4166 k =-0.2626 0.4565 0.6421 ( 3080 PWs) bands (ev): -19.9811 -19.9811 -6.7840 -6.7840 -4.9759 -4.9759 -4.7193 -4.7193 0.3495 0.3495 1.0425 1.0425 2.9392 2.9392 5.5994 5.5994 5.8157 5.8157 6.3412 6.3412 7.1057 7.1057 7.8945 7.8945 8.7661 8.7661 9.0179 9.0179 9.3855 9.3855 k =-0.2698 0.4690 0.6276 ( 3082 PWs) bands (ev): -19.9813 -19.9813 -6.7836 -6.7836 -4.9772 -4.9772 -4.7160 -4.7160 0.3411 0.3411 1.0372 1.0372 2.9376 2.9376 5.6131 5.6131 5.8838 5.8838 6.3507 6.3507 7.2181 7.2181 7.8102 7.8102 8.6281 8.6281 9.0475 9.0475 9.3293 9.3293 k =-0.2770 0.4815 0.6132 ( 3078 PWs) bands (ev): -19.9814 -19.9814 -6.7834 -6.7834 -4.9781 -4.9781 -4.7137 -4.7137 0.3351 0.3351 1.0334 1.0334 2.9363 2.9363 5.6224 5.6224 5.9374 5.9374 6.3571 6.3571 7.3156 7.3156 7.7456 7.7456 8.5125 8.5125 9.0816 9.0816 9.2760 9.2760 k =-0.2842 0.4940 0.5988 ( 3075 PWs) bands (ev): -19.9815 -19.9815 -6.7833 -6.7833 -4.9787 -4.9787 -4.7122 -4.7122 0.3315 0.3315 1.0311 1.0311 2.9355 2.9355 5.6279 5.6279 5.9719 5.9719 6.3607 6.3607 7.3849 7.3849 7.7047 7.7047 8.4324 8.4324 9.1179 9.1179 9.2283 9.2283 k =-0.2914 0.5065 0.5844 ( 3076 PWs) bands (ev): -19.9815 -19.9815 -6.7832 -6.7832 -4.9789 -4.9789 -4.7118 -4.7118 0.3303 0.3303 1.0303 1.0303 2.9352 2.9352 5.6296 5.6296 5.9839 5.9839 6.3618 6.3618 7.4107 7.4107 7.6907 7.6907 8.4030 8.4030 9.1414 9.1414 9.2010 9.2010 k =-0.2914 0.5065 0.5844 ( 3076 PWs) bands (ev): -19.9815 -19.9815 -6.7832 -6.7832 -4.9789 -4.9789 -4.7118 -4.7118 0.3303 0.3303 1.0303 1.0303 2.9352 2.9352 5.6296 5.6296 5.9839 5.9839 6.3618 6.3618 7.4107 7.4107 7.6907 7.6907 8.4030 8.4030 9.1414 9.1414 9.2010 9.2010 k =-0.2842 0.4942 0.5701 ( 3078 PWs) bands (ev): -19.9812 -19.9812 -6.7842 -6.7842 -4.9812 -4.9812 -4.7100 -4.7100 0.3914 0.3914 0.9410 0.9410 2.9966 2.9966 5.5566 5.5566 6.0175 6.0175 6.2826 6.2826 7.3073 7.3073 7.7753 7.7753 8.3382 8.3382 9.1990 9.1990 9.2197 9.2197 k =-0.2771 0.4818 0.5558 ( 3078 PWs) bands (ev): -19.9810 -19.9810 -6.7850 -6.7850 -4.9829 -4.9829 -4.7083 -4.7083 0.4546 0.4546 0.8501 0.8501 3.0629 3.0629 5.4855 5.4855 6.0523 6.0523 6.2032 6.2032 7.2059 7.2059 7.8619 7.8619 8.2767 8.2767 9.2414 9.2414 9.2633 9.2633 k =-0.2700 0.4695 0.5416 ( 3074 PWs) bands (ev): -19.9808 -19.9808 -6.7855 -6.7855 -4.9839 -4.9839 -4.7067 -4.7067 0.5193 0.5193 0.7591 0.7591 3.1329 3.1329 5.4165 5.4165 6.0878 6.0878 6.1249 6.1249 7.1065 7.1065 7.9497 7.9497 8.2186 8.2186 9.2707 9.2707 9.3291 9.3291 k =-0.2629 0.4571 0.5273 ( 3078 PWs) bands (ev): -19.9807 -19.9807 -6.7857 -6.7857 -4.9844 -4.9844 -4.7052 -4.7052 0.5800 0.5800 0.6740 0.6740 3.2058 3.2058 5.3494 5.3494 6.0458 6.0458 6.1270 6.1270 7.0093 7.0093 8.0384 8.0384 8.1639 8.1639 9.3048 9.3048 9.3987 9.3987 k =-0.2558 0.4448 0.5131 ( 3078 PWs) bands (ev): -19.9807 -19.9807 -6.7856 -6.7856 -4.9841 -4.9841 -4.7039 -4.7039 0.5588 0.5588 0.6734 0.6734 3.2806 3.2806 5.2844 5.2844 5.9704 5.9704 6.1660 6.1660 6.9144 6.9144 8.1103 8.1103 8.1299 8.1299 9.3440 9.3440 9.4712 9.4712 k =-0.2487 0.4324 0.4988 ( 3078 PWs) bands (ev): -19.9807 -19.9807 -6.7852 -6.7852 -4.9831 -4.9831 -4.7026 -4.7026 0.4722 0.4722 0.7412 0.7412 3.3565 3.3565 5.2213 5.2213 5.8975 5.8975 6.2066 6.2066 6.8219 6.8219 8.0637 8.0637 8.2175 8.2175 9.3882 9.3882 9.5461 9.5461 k =-0.2416 0.4201 0.4846 ( 3074 PWs) bands (ev): -19.9807 -19.9807 -6.7845 -6.7845 -4.9814 -4.9814 -4.7016 -4.7016 0.3819 0.3819 0.8159 0.8159 3.4327 3.4327 5.1603 5.1603 5.8281 5.8281 6.2490 6.2490 6.7317 6.7317 8.0187 8.0187 8.3061 8.3061 9.4372 9.4372 9.6230 9.6230 k =-0.2345 0.4077 0.4703 ( 3086 PWs) bands (ev): -19.9808 -19.9808 -6.7835 -6.7835 -4.9790 -4.9790 -4.7007 -4.7007 0.2920 0.2920 0.8939 0.8939 3.5083 3.5083 5.1011 5.1011 5.7629 5.7629 6.2930 6.2930 6.6439 6.6439 7.9768 7.9768 8.3936 8.3936 9.4911 9.4911 9.7012 9.7012 k =-0.2274 0.3953 0.4561 ( 3090 PWs) bands (ev): -19.9810 -19.9810 -6.7822 -6.7822 -4.9759 -4.9759 -4.7000 -4.7000 0.2031 0.2031 0.9745 0.9745 3.5825 3.5825 5.0440 5.0440 5.7028 5.7028 6.3389 6.3389 6.5586 6.5586 7.9378 7.9378 8.4791 8.4791 9.5495 9.5495 9.7801 9.7801 k =-0.2203 0.3830 0.4418 ( 3084 PWs) bands (ev): -19.9812 -19.9812 -6.7806 -6.7806 -4.9721 -4.9721 -4.6995 -4.6995 0.1156 0.1156 1.0577 1.0577 3.6540 3.6540 4.9888 4.9888 5.6488 5.6488 6.3865 6.3865 6.4759 6.4759 7.9015 7.9015 8.5615 8.5615 9.6125 9.6125 9.8589 9.8589 k =-0.2132 0.3706 0.4276 ( 3080 PWs) bands (ev): -19.9815 -19.9815 -6.7787 -6.7787 -4.9676 -4.9676 -4.6991 -4.6991 0.0297 0.0297 1.1432 1.1432 3.7219 3.7219 4.9357 4.9357 5.6021 5.6021 6.3953 6.3953 6.4362 6.4362 7.8679 7.8679 8.6396 8.6396 9.6799 9.6799 9.9368 9.9368 k =-0.2061 0.3583 0.4133 ( 3081 PWs) bands (ev): -19.9818 -19.9818 -6.7766 -6.7766 -4.9624 -4.9624 -4.6989 -4.6989 -0.0545 -0.0545 1.2312 1.2312 3.7847 3.7847 4.8846 4.8846 5.5638 5.5638 6.3177 6.3177 6.4875 6.4875 7.8366 7.8366 8.7119 8.7119 9.7514 9.7514 10.0128 10.0128 k =-0.1990 0.3459 0.3991 ( 3077 PWs) bands (ev): -19.9822 -19.9822 -6.7742 -6.7742 -4.9565 -4.9565 -4.6989 -4.6989 -0.1369 -0.1369 1.3214 1.3214 3.8412 3.8412 4.8356 4.8356 5.5353 5.5353 6.2425 6.2425 6.5409 6.5409 7.8075 7.8075 8.7766 8.7766 9.8269 9.8269 10.0859 10.0859 k =-0.1919 0.3336 0.3848 ( 3081 PWs) bands (ev): -19.9826 -19.9826 -6.7716 -6.7716 -4.9500 -4.9500 -4.6989 -4.6989 -0.2174 -0.2174 1.4138 1.4138 3.8899 3.8899 4.7887 4.7887 5.5179 5.5179 6.1698 6.1698 6.5963 6.5963 7.7803 7.7803 8.8314 8.8314 9.9063 9.9063 10.1554 10.1554 k =-0.1848 0.3212 0.3706 ( 3075 PWs) bands (ev): -19.9831 -19.9831 -6.7688 -6.7688 -4.9429 -4.9429 -4.6991 -4.6991 -0.2958 -0.2958 1.5083 1.5083 3.9298 3.9298 4.7441 4.7441 5.5127 5.5127 6.0997 6.0997 6.6537 6.6537 7.7545 7.7545 8.8742 8.8742 9.9892 9.9892 10.2212 10.2212 k =-0.1777 0.3089 0.3563 ( 3071 PWs) bands (ev): -19.9836 -19.9836 -6.7657 -6.7657 -4.9353 -4.9353 -4.6993 -4.6993 -0.3721 -0.3721 1.6048 1.6048 3.9598 3.9598 4.7017 4.7017 5.5206 5.5206 6.0322 6.0322 6.7131 6.7131 7.7299 7.7299 8.9030 8.9030 10.0755 10.0755 10.2843 10.2843 k =-0.1705 0.2965 0.3421 ( 3075 PWs) bands (ev): -19.9842 -19.9842 -6.7626 -6.7626 -4.9271 -4.9271 -4.6996 -4.6996 -0.4462 -0.4462 1.7032 1.7032 3.9796 3.9796 4.6616 4.6616 5.5417 5.5417 5.9674 5.9674 6.7745 6.7745 7.7059 7.7059 8.9165 8.9165 10.1648 10.1648 10.3469 10.3469 k =-0.1634 0.2842 0.3278 ( 3067 PWs) bands (ev): -19.9847 -19.9847 -6.7593 -6.7593 -4.9185 -4.9185 -4.6998 -4.6998 -0.5181 -0.5181 1.8033 1.8033 3.9895 3.9895 4.6241 4.6241 5.5759 5.5759 5.9051 5.9051 6.8379 6.8379 7.6820 7.6820 8.9144 8.9144 10.2567 10.2567 10.4119 10.4119 k =-0.1563 0.2718 0.3136 ( 3067 PWs) bands (ev): -19.9854 -19.9854 -6.7559 -6.7559 -4.9096 -4.9096 -4.7000 -4.7000 -0.5877 -0.5877 1.9048 1.9048 3.9902 3.9902 4.5894 4.5894 5.6221 5.6221 5.8454 5.8454 6.9032 6.9032 7.6577 7.6577 8.8976 8.8976 10.3502 10.3502 10.4518 10.4518 k =-0.1492 0.2594 0.2993 ( 3071 PWs) bands (ev): -19.9860 -19.9860 -6.7524 -6.7524 -4.9004 -4.9004 -4.7001 -4.7001 -0.6549 -0.6549 2.0076 2.0076 3.9827 3.9827 4.5575 4.5575 5.6791 5.6791 5.7883 5.7883 6.9704 6.9704 7.6321 7.6321 8.8678 8.8678 10.2798 10.2798 10.4479 10.4479 k =-0.1421 0.2471 0.2851 ( 3063 PWs) bands (ev): -19.9866 -19.9866 -6.7489 -6.7489 -4.8910 -4.8910 -4.7001 -4.7001 -0.7197 -0.7197 2.1114 2.1114 3.9684 3.9684 4.5288 4.5288 5.7339 5.7339 5.7454 5.7454 7.0393 7.0393 7.6046 7.6046 8.8278 8.8278 10.1092 10.1092 10.5446 10.5446 k =-0.1350 0.2347 0.2708 ( 3059 PWs) bands (ev): -19.9873 -19.9873 -6.7454 -6.7454 -4.8815 -4.8815 -4.6998 -4.6998 -0.7820 -0.7820 2.2158 2.2158 3.9487 3.9487 4.5037 4.5037 5.6821 5.6821 5.8193 5.8193 7.1099 7.1099 7.5741 7.5741 8.7802 8.7802 9.9410 9.9410 10.6419 10.6419 k =-0.1279 0.2224 0.2565 ( 3061 PWs) bands (ev): -19.9879 -19.9879 -6.7419 -6.7419 -4.8721 -4.8721 -4.6992 -4.6992 -0.8417 -0.8417 2.3204 2.3204 3.9249 3.9249 4.4825 4.4825 5.6329 5.6329 5.8992 5.8992 7.1819 7.1819 7.5397 7.5397 8.7275 8.7275 9.7775 9.7775 10.7384 10.7384 k =-0.1208 0.2100 0.2423 ( 3061 PWs) bands (ev): -19.9886 -19.9886 -6.7385 -6.7385 -4.8630 -4.8630 -4.6982 -4.6982 -0.8988 -0.8988 2.4247 2.4247 3.8981 3.8981 4.4657 4.4657 5.5864 5.5864 5.9836 5.9836 7.2550 7.2550 7.5002 7.5002 8.6721 8.6721 9.6207 9.6207 10.8321 10.8321 k =-0.1137 0.1977 0.2280 ( 3057 PWs) bands (ev): -19.9892 -19.9892 -6.7351 -6.7351 -4.8541 -4.8541 -4.6968 -4.6968 -0.9532 -0.9532 2.5280 2.5280 3.8694 3.8694 4.4539 4.4539 5.5425 5.5425 6.0711 6.0711 7.3282 7.3282 7.4553 7.4553 8.6160 8.6160 9.4723 9.4723 10.9193 10.9193 k =-0.1066 0.1853 0.2138 ( 3057 PWs) bands (ev): -19.9899 -19.9899 -6.7318 -6.7318 -4.8458 -4.8458 -4.6949 -4.6949 -1.0049 -1.0049 2.6296 2.6296 3.8396 3.8396 4.4477 4.4477 5.5013 5.5013 6.1603 6.1603 7.3813 7.3813 7.4234 7.4234 8.5608 8.5608 9.3340 9.3340 10.9940 10.9940 k =-0.0995 0.1730 0.1995 ( 3059 PWs) bands (ev): -19.9905 -19.9905 -6.7286 -6.7286 -4.8380 -4.8380 -4.6923 -4.6923 -1.0537 -1.0537 2.7287 2.7287 3.8094 3.8094 4.4480 4.4480 5.4627 5.4627 6.2501 6.2501 7.3310 7.3310 7.4865 7.4865 8.5078 8.5078 9.2073 9.2073 11.0474 11.0474 k =-0.0924 0.1606 0.1853 ( 3061 PWs) bands (ev): -19.9911 -19.9911 -6.7256 -6.7256 -4.8310 -4.8310 -4.6892 -4.6892 -1.0997 -1.0997 2.8241 2.8241 3.7794 3.7794 4.4555 4.4555 5.4268 5.4268 6.3391 6.3391 7.2587 7.2587 7.5617 7.5617 8.4583 8.4583 9.0935 9.0935 11.0711 11.0711 k =-0.0853 0.1483 0.1710 ( 3063 PWs) bands (ev): -19.9917 -19.9917 -6.7227 -6.7227 -4.8248 -4.8248 -4.6855 -4.6855 -1.1426 -1.1426 2.9148 2.9148 3.7501 3.7501 4.4714 4.4714 5.3935 5.3935 6.4263 6.4263 7.1750 7.1750 7.6377 7.6377 8.4131 8.4131 8.9932 8.9932 11.0619 11.0619 k =-0.0782 0.1359 0.1568 ( 3063 PWs) bands (ev): -19.9923 -19.9923 -6.7200 -6.7200 -4.8194 -4.8194 -4.6812 -4.6812 -1.1825 -1.1825 2.9995 2.9995 3.7219 3.7219 4.4965 4.4965 5.3629 5.3629 6.5103 6.5103 7.0807 7.0807 7.7131 7.7131 8.3730 8.3730 8.9067 8.9067 11.0253 11.0254 k =-0.0711 0.1235 0.1425 ( 3055 PWs) bands (ev): -19.9928 -19.9928 -6.7174 -6.7174 -4.8149 -4.8149 -4.6766 -4.6766 -1.2193 -1.2193 3.0771 3.0771 3.6953 3.6953 4.5317 4.5317 5.3349 5.3349 6.5901 6.5901 6.9767 6.9767 7.7872 7.7872 8.3386 8.3386 8.8336 8.8336 10.9705 10.9705 k =-0.0640 0.1112 0.1283 ( 3055 PWs) bands (ev): -19.9933 -19.9933 -6.7151 -6.7151 -4.8112 -4.8112 -4.6716 -4.6716 -1.2528 -1.2528 3.1467 3.1467 3.6703 3.6703 4.5777 4.5777 5.3096 5.3096 6.6643 6.6643 6.8643 6.8643 7.8591 7.8591 8.3104 8.3104 8.7730 8.7730 10.9055 10.9055 k =-0.0568 0.0988 0.1140 ( 3061 PWs) bands (ev): -19.9938 -19.9938 -6.7130 -6.7130 -4.8081 -4.8081 -4.6665 -4.6665 -1.2831 -1.2831 3.2075 3.2075 3.6474 3.6474 4.6346 4.6346 5.2870 5.2870 6.7251 6.7251 6.7522 6.7522 7.9276 7.9276 8.2887 8.2887 8.7238 8.7238 10.8363 10.8363 k =-0.0497 0.0865 0.0998 ( 3065 PWs) bands (ev): -19.9942 -19.9942 -6.7111 -6.7111 -4.8057 -4.8057 -4.6615 -4.6615 -1.3100 -1.3100 3.2593 3.2593 3.6268 3.6268 4.7020 4.7020 5.2670 5.2670 6.6187 6.6187 6.7951 6.7951 7.9916 7.9916 8.2738 8.2738 8.6846 8.6846 10.7669 10.7669 k =-0.0426 0.0741 0.0855 ( 3063 PWs) bands (ev): -19.9945 -19.9945 -6.7094 -6.7094 -4.8038 -4.8038 -4.6568 -4.6568 -1.3335 -1.3335 3.3023 3.3023 3.6085 3.6085 4.7788 4.7788 5.2497 5.2497 6.4922 6.4922 6.8478 6.8478 8.0492 8.0492 8.2658 8.2658 8.6540 8.6540 10.7004 10.7004 k =-0.0355 0.0618 0.0713 ( 3063 PWs) bands (ev): -19.9949 -19.9949 -6.7080 -6.7080 -4.8024 -4.8024 -4.6525 -4.6525 -1.3535 -1.3535 3.3368 3.3368 3.5928 3.5928 4.8630 4.8630 5.2350 5.2350 6.3654 6.3654 6.8924 6.8924 8.0982 8.0982 8.2648 8.2648 8.6308 8.6308 10.6394 10.6394 k =-0.0284 0.0494 0.0570 ( 3063 PWs) bands (ev): -19.9951 -19.9951 -6.7069 -6.7069 -4.8014 -4.8014 -4.6487 -4.6487 -1.3699 -1.3699 3.3637 3.3637 3.5797 3.5797 4.9515 4.9515 5.2230 5.2230 6.2421 6.2421 6.9287 6.9287 8.1364 8.1364 8.2709 8.2709 8.6137 8.6137 10.5859 10.5859 k =-0.0213 0.0371 0.0428 ( 3065 PWs) bands (ev): -19.9953 -19.9953 -6.7060 -6.7060 -4.8006 -4.8006 -4.6457 -4.6457 -1.3827 -1.3827 3.3837 3.3837 3.5695 3.5695 5.0397 5.0397 5.2137 5.2137 6.1271 6.1271 6.9565 6.9565 8.1627 8.1627 8.2825 8.2825 8.6017 8.6017 10.5419 10.5419 k =-0.0142 0.0247 0.0285 ( 3069 PWs) bands (ev): -19.9955 -19.9955 -6.7053 -6.7053 -4.8001 -4.8001 -4.6434 -4.6434 -1.3919 -1.3919 3.3974 3.3974 3.5621 3.5621 5.1197 5.1197 5.2071 5.2071 6.0280 6.0280 6.9761 6.9761 8.1786 8.1786 8.2957 8.2957 8.5940 8.5940 10.5091 10.5091 k =-0.0071 0.0124 0.0143 ( 3069 PWs) bands (ev): -19.9955 -19.9955 -6.7049 -6.7049 -4.7998 -4.7998 -4.6420 -4.6420 -1.3975 -1.3975 3.4055 3.4055 3.5576 3.5576 5.1790 5.1790 5.2031 5.2031 5.9572 5.9572 6.9878 6.9878 8.1867 8.1867 8.3059 8.3059 8.5896 8.5896 10.4888 10.4888 k = 0.0000 0.0000 0.0000 ( 3073 PWs) bands (ev): -19.9956 -19.9956 -6.7048 -6.7048 -4.7997 -4.7997 -4.6416 -4.6416 -1.3993 -1.3993 3.4081 3.4081 3.5561 3.5561 5.2001 5.2001 5.2033 5.2033 5.9308 5.9308 6.9916 6.9916 8.1892 8.1892 8.3096 8.3096 8.5882 8.5882 10.4820 10.4820 k = 0.0000 0.0000 0.0000 ( 3073 PWs) bands (ev): -19.9956 -19.9956 -6.7048 -6.7048 -4.7997 -4.7997 -4.6416 -4.6416 -1.3993 -1.3993 3.4081 3.4081 3.5561 3.5561 5.2001 5.2001 5.2033 5.2033 5.9308 5.9308 6.9916 6.9916 8.1892 8.1892 8.3096 8.3096 8.5882 8.5882 10.4820 10.4820 k = 0.0172 0.0099 0.0000 ( 3073 PWs) bands (ev): -19.9956 -19.9956 -6.7049 -6.7049 -4.8001 -4.8001 -4.6416 -4.6416 -1.3974 -1.3974 3.3376 3.3376 3.6286 3.6286 5.2008 5.2008 5.2040 5.2040 5.9264 5.9264 6.9986 6.9986 8.1897 8.1897 8.3102 8.3102 8.5830 8.5830 10.4830 10.4830 k = 0.0345 0.0198 0.0000 ( 3073 PWs) bands (ev): -19.9956 -19.9956 -6.7051 -6.7051 -4.8011 -4.8011 -4.6417 -4.6417 -1.3916 -1.3916 3.2250 3.2250 3.7475 3.7475 5.2030 5.2030 5.2061 5.2061 5.9134 5.9134 7.0193 7.0193 8.1911 8.1911 8.3118 8.3118 8.5673 8.5673 10.4861 10.4861 k = 0.0517 0.0298 0.0000 ( 3069 PWs) bands (ev): -19.9956 -19.9956 -6.7056 -6.7056 -4.8029 -4.8029 -4.6418 -4.6418 -1.3820 -1.3820 3.1084 3.1084 3.8746 3.8746 5.2065 5.2065 5.2096 5.2096 5.8928 5.8928 7.0527 7.0527 8.1932 8.1932 8.3144 8.3144 8.5419 8.5419 10.4912 10.4912 k = 0.0690 0.0397 0.0000 ( 3065 PWs) bands (ev): -19.9955 -19.9955 -6.7062 -6.7062 -4.8054 -4.8054 -4.6419 -4.6419 -1.3686 -1.3686 2.9922 2.9922 4.0054 4.0054 5.2113 5.2113 5.2145 5.2145 5.8660 5.8660 7.0974 7.0974 8.1959 8.1959 8.3181 8.3181 8.5079 8.5079 10.4984 10.4984 k = 0.0862 0.0496 0.0000 ( 3065 PWs) bands (ev): -19.9955 -19.9955 -6.7069 -6.7069 -4.8085 -4.8085 -4.6421 -4.6421 -1.3516 -1.3516 2.8774 2.8774 4.1390 4.1390 5.2173 5.2173 5.2209 5.2209 5.8344 5.8344 7.1520 7.1520 8.1986 8.1986 8.3228 8.3228 8.4668 8.4668 10.5076 10.5076 k = 0.1034 0.0595 0.0000 ( 3061 PWs) bands (ev): -19.9955 -19.9955 -6.7078 -6.7078 -4.8122 -4.8122 -4.6424 -4.6424 -1.3310 -1.3310 2.7643 2.7643 4.2749 4.2749 5.2244 5.2244 5.2288 5.2288 5.7993 5.7993 7.2151 7.2151 8.2003 8.2003 8.3283 8.3283 8.4208 8.4208 10.5187 10.5187 k = 0.1207 0.0694 0.0000 ( 3061 PWs) bands (ev): -19.9955 -19.9955 -6.7089 -6.7089 -4.8165 -4.8165 -4.6426 -4.6426 -1.3069 -1.3069 2.6531 2.6531 4.4131 4.4131 5.2325 5.2325 5.2381 5.2381 5.7621 5.7621 7.2856 7.2856 8.1985 8.1985 8.3347 8.3347 8.3736 8.3736 10.5318 10.5318 k = 0.1379 0.0793 0.0000 ( 3061 PWs) bands (ev): -19.9954 -19.9954 -6.7101 -6.7101 -4.8212 -4.8212 -4.6430 -4.6430 -1.2794 -1.2794 2.5439 2.5439 4.5533 4.5533 5.2416 5.2416 5.2486 5.2486 5.7235 5.7235 7.3624 7.3624 8.1876 8.1876 8.3319 8.3319 8.3420 8.3420 10.5468 10.5468 k = 0.1552 0.0893 0.0000 ( 3069 PWs) bands (ev): -19.9954 -19.9954 -6.7114 -6.7114 -4.8263 -4.8263 -4.6433 -4.6433 -1.2489 -1.2489 2.4368 2.4368 4.6956 4.6956 5.2516 5.2516 5.2603 5.2603 5.6844 5.6844 7.4447 7.4447 8.1591 8.1591 8.3054 8.3054 8.3498 8.3498 10.5636 10.5636 k = 0.1724 0.0992 0.0000 ( 3065 PWs) bands (ev): -19.9954 -19.9954 -6.7127 -6.7127 -4.8318 -4.8318 -4.6437 -4.6437 -1.2153 -1.2153 2.3317 2.3317 4.8397 4.8397 5.2624 5.2624 5.2730 5.2730 5.6455 5.6455 7.5320 7.5320 8.1117 8.1117 8.2964 8.2964 8.3583 8.3583 10.5821 10.5821 k = 0.1897 0.1091 0.0000 ( 3085 PWs) bands (ev): -19.9953 -19.9953 -6.7142 -6.7142 -4.8375 -4.8375 -4.6441 -4.6441 -1.1789 -1.1789 2.2288 2.2288 4.9855 4.9855 5.2740 5.2740 5.2866 5.2866 5.6071 5.6071 7.6236 7.6236 8.0532 8.0532 8.2980 8.2980 8.3673 8.3673 10.6023 10.6023 k = 0.2069 0.1190 0.0000 ( 3081 PWs) bands (ev): -19.9953 -19.9953 -6.7158 -6.7158 -4.8434 -4.8434 -4.6445 -4.6445 -1.1400 -1.1400 2.1281 2.1281 5.1327 5.1327 5.2866 5.2866 5.3010 5.3010 5.5697 5.5697 7.7192 7.7192 7.9898 7.9898 8.3049 8.3049 8.3766 8.3766 10.6240 10.6240 k = 0.2241 0.1289 0.0000 ( 3069 PWs) bands (ev): -19.9952 -19.9952 -6.7174 -6.7174 -4.8495 -4.8495 -4.6449 -4.6449 -1.0988 -1.0988 2.0298 2.0298 5.2760 5.2760 5.3050 5.3050 5.3160 5.3160 5.5336 5.5336 7.8185 7.8185 7.9246 7.9246 8.3144 8.3144 8.3861 8.3861 10.6472 10.6472 k = 0.2414 0.1388 0.0000 ( 3073 PWs) bands (ev): -19.9952 -19.9952 -6.7190 -6.7190 -4.8556 -4.8556 -4.6453 -4.6453 -1.0556 -1.0556 1.9339 1.9339 5.3098 5.3098 5.3314 5.3314 5.4347 5.4347 5.4990 5.4990 7.8595 7.8595 7.9211 7.9211 8.3255 8.3255 8.3958 8.3958 10.6716 10.6716 k = 0.2586 0.1488 0.0000 ( 3077 PWs) bands (ev): -19.9952 -19.9952 -6.7206 -6.7206 -4.8616 -4.8616 -4.6457 -4.6457 -1.0106 -1.0106 1.8405 1.8405 5.3235 5.3235 5.3471 5.3471 5.4660 5.4660 5.5856 5.5856 7.7955 7.7955 8.0268 8.0268 8.3375 8.3375 8.4054 8.4054 10.6971 10.6971 k = 0.2759 0.1587 0.0000 ( 3077 PWs) bands (ev): -19.9951 -19.9951 -6.7222 -6.7222 -4.8676 -4.8676 -4.6462 -4.6462 -0.9642 -0.9642 1.7500 1.7500 5.3369 5.3369 5.3630 5.3630 5.4349 5.4349 5.7378 5.7378 7.7336 7.7336 8.1354 8.1354 8.3499 8.3499 8.4149 8.4149 10.7235 10.7235 k = 0.2931 0.1686 0.0000 ( 3077 PWs) bands (ev): -19.9951 -19.9951 -6.7238 -6.7238 -4.8733 -4.8733 -4.6466 -4.6466 -0.9169 -0.9169 1.6624 1.6624 5.3500 5.3500 5.3787 5.3787 5.4059 5.4059 5.8906 5.8906 7.6743 7.6743 8.2466 8.2466 8.3625 8.3625 8.4241 8.4241 10.7506 10.7506 k = 0.3103 0.1785 0.0000 ( 3077 PWs) bands (ev): -19.9950 -19.9950 -6.7254 -6.7254 -4.8789 -4.8789 -4.6470 -4.6470 -0.8689 -0.8689 1.5781 1.5781 5.3629 5.3629 5.3787 5.3787 5.3943 5.3943 6.0433 6.0433 7.6181 7.6181 8.3598 8.3598 8.3749 8.3749 8.4332 8.4332 10.7779 10.7779 k = 0.3276 0.1884 0.0000 ( 3085 PWs) bands (ev): -19.9950 -19.9950 -6.7269 -6.7269 -4.8842 -4.8842 -4.6474 -4.6474 -0.8209 -0.8209 1.4974 1.4974 5.3538 5.3538 5.3753 5.3753 5.4092 5.4092 6.1954 6.1954 7.5656 7.5656 8.3870 8.3870 8.4392 8.4392 8.4778 8.4778 10.7389 10.7389 k = 0.3448 0.1983 0.0000 ( 3081 PWs) bands (ev): -19.9950 -19.9950 -6.7283 -6.7283 -4.8891 -4.8891 -4.6477 -4.6477 -0.7735 -0.7735 1.4208 1.4208 5.3311 5.3311 5.3871 5.3871 5.4235 5.4235 6.3459 6.3459 7.5171 7.5171 8.3986 8.3986 8.4478 8.4478 8.5945 8.5945 10.5567 10.5567 k = 0.3621 0.2083 0.0000 ( 3080 PWs) bands (ev): -19.9949 -19.9949 -6.7296 -6.7296 -4.8936 -4.8936 -4.6481 -4.6481 -0.7271 -0.7271 1.3488 1.3488 5.3107 5.3107 5.3982 5.3982 5.4370 5.4370 6.4938 6.4938 7.4729 7.4729 8.4095 8.4095 8.4548 8.4548 8.7136 8.7136 10.3777 10.3777 k = 0.3793 0.2182 0.0000 ( 3080 PWs) bands (ev): -19.9949 -19.9949 -6.7308 -6.7308 -4.8978 -4.8978 -4.6484 -4.6484 -0.6827 -0.6827 1.2820 1.2820 5.2926 5.2926 5.4084 5.4084 5.4494 5.4494 6.6376 6.6376 7.4333 7.4333 8.4195 8.4195 8.4609 8.4609 8.8337 8.8337 10.2047 10.2047 k = 0.3966 0.2281 0.0000 ( 3092 PWs) bands (ev): -19.9949 -19.9949 -6.7318 -6.7318 -4.9014 -4.9014 -4.6487 -4.6487 -0.6411 -0.6411 1.2212 1.2212 5.2768 5.2768 5.4176 5.4176 5.4605 5.4605 6.7753 6.7753 7.3985 7.3985 8.4285 8.4285 8.4662 8.4662 8.9541 8.9541 10.0406 10.0406 k = 0.4138 0.2380 0.0000 ( 3092 PWs) bands (ev): -19.9948 -19.9948 -6.7327 -6.7327 -4.9045 -4.9045 -4.6489 -4.6489 -0.6033 -0.6033 1.1672 1.1672 5.2635 5.2635 5.4256 5.4256 5.4703 5.4703 6.9041 6.9041 7.3687 7.3687 8.4363 8.4363 8.4706 8.4706 9.0734 9.0734 9.8887 9.8887 k = 0.4310 0.2479 0.0000 ( 3092 PWs) bands (ev): -19.9948 -19.9948 -6.7335 -6.7335 -4.9071 -4.9071 -4.6491 -4.6491 -0.5702 -0.5702 1.1211 1.1211 5.2525 5.2525 5.4323 5.4323 5.4785 5.4785 7.0205 7.0205 7.3442 7.3442 8.4428 8.4428 8.4743 8.4743 9.1896 9.1896 9.7530 9.7530 k = 0.4483 0.2578 0.0000 ( 3092 PWs) bands (ev): -19.9948 -19.9948 -6.7341 -6.7341 -4.9092 -4.9092 -4.6493 -4.6493 -0.5429 -0.5429 1.0838 1.0838 5.2439 5.2439 5.4376 5.4376 5.4850 5.4850 7.1199 7.1199 7.3249 7.3249 8.4480 8.4480 8.4771 8.4771 9.2991 9.2991 9.6384 9.6384 k = 0.4655 0.2678 0.0000 ( 3060 PWs) bands (ev): -19.9948 -19.9948 -6.7346 -6.7346 -4.9107 -4.9107 -4.6494 -4.6494 -0.5226 -0.5226 1.0563 1.0563 5.2378 5.2378 5.4415 5.4415 5.4897 5.4897 7.1970 7.1970 7.3112 7.3112 8.4517 8.4517 8.4791 8.4791 9.3949 9.3949 9.5503 9.5503 k = 0.4828 0.2777 0.0000 ( 3060 PWs) bands (ev): -19.9948 -19.9948 -6.7348 -6.7348 -4.9116 -4.9116 -4.6494 -4.6494 -0.5100 -0.5100 1.0395 1.0395 5.2341 5.2341 5.4438 5.4438 5.4926 5.4926 7.2462 7.2462 7.3029 7.3029 8.4540 8.4540 8.4803 8.4803 9.4646 9.4646 9.4944 9.4944 k = 0.5000 0.2876 0.0000 ( 3060 PWs) bands (ev): -19.9948 -19.9948 -6.7349 -6.7349 -4.9119 -4.9119 -4.6495 -4.6495 -0.5058 -0.5058 1.0338 1.0338 5.2329 5.2329 5.4446 5.4446 5.4936 5.4936 7.2631 7.2631 7.3001 7.3001 8.4548 8.4548 8.4807 8.4807 9.4752 9.4752 9.4910 9.4910 k = 0.5000 0.2876 0.0000 ( 3060 PWs) bands (ev): -19.9948 -19.9948 -6.7349 -6.7349 -4.9119 -4.9119 -4.6495 -4.6495 -0.5058 -0.5058 1.0338 1.0338 5.2329 5.2329 5.4446 5.4446 5.4936 5.4936 7.2631 7.2631 7.3001 7.3001 8.4548 8.4548 8.4807 8.4807 9.4752 9.4752 9.4910 9.4910 k = 0.4928 0.3001 0.0144 ( 3068 PWs) bands (ev): -19.9948 -19.9948 -6.7350 -6.7350 -4.9118 -4.9118 -4.6499 -4.6499 -0.5048 -0.5048 1.0356 1.0356 5.1833 5.1833 5.4606 5.4606 5.5210 5.5210 7.2641 7.2641 7.3100 7.3100 8.4405 8.4405 8.4746 8.4746 9.4787 9.4787 9.5114 9.5114 k = 0.4856 0.3126 0.0289 ( 3068 PWs) bands (ev): -19.9947 -19.9947 -6.7353 -6.7353 -4.9117 -4.9117 -4.6512 -4.6512 -0.5021 -0.5021 1.0411 1.0411 5.0814 5.0814 5.4695 5.4695 5.5957 5.5957 7.2666 7.2666 7.3401 7.3401 8.3854 8.3854 8.4738 8.4738 9.4831 9.4831 9.5735 9.5735 k = 0.4784 0.3251 0.0433 ( 3076 PWs) bands (ev): -19.9945 -19.9945 -6.7357 -6.7357 -4.9116 -4.9116 -4.6533 -4.6533 -0.4974 -0.4974 1.0503 1.0503 4.9624 4.9624 5.4745 5.4745 5.6802 5.6802 7.2698 7.2698 7.3901 7.3901 8.3004 8.3004 8.4781 8.4781 9.4890 9.4890 9.6648 9.6648 k = 0.4712 0.3376 0.0577 ( 3076 PWs) bands (ev): -19.9943 -19.9943 -6.7363 -6.7363 -4.9115 -4.9115 -4.6562 -4.6562 -0.4909 -0.4909 1.0630 1.0630 4.8352 4.8352 5.4799 5.4799 5.7623 5.7623 7.2740 7.2740 7.4585 7.4585 8.1981 8.1981 8.4852 8.4852 9.4969 9.4969 9.7732 9.7732 k = 0.4640 0.3501 0.0721 ( 3088 PWs) bands (ev): -19.9941 -19.9941 -6.7371 -6.7371 -4.9113 -4.9113 -4.6598 -4.6598 -0.4826 -0.4826 1.0791 1.0791 4.7034 4.7034 5.4862 5.4862 5.8396 5.8396 7.2789 7.2789 7.5438 7.5438 8.0860 8.0860 8.4944 8.4944 9.5069 9.5069 9.8886 9.8886 k = 0.4568 0.3626 0.0866 ( 3090 PWs) bands (ev): -19.9938 -19.9938 -6.7380 -6.7380 -4.9112 -4.9112 -4.6641 -4.6641 -0.4724 -0.4724 1.0985 1.0985 4.5686 4.5686 5.4938 5.4938 5.9120 5.9120 7.2844 7.2844 7.6437 7.6437 7.9685 7.9685 8.5056 8.5056 9.5186 9.5186 9.9981 9.9981 k = 0.4496 0.3752 0.1010 ( 3098 PWs) bands (ev): -19.9934 -19.9934 -6.7392 -6.7392 -4.9112 -4.9112 -4.6688 -4.6688 -0.4602 -0.4602 1.1211 1.1211 4.4320 4.4320 5.5027 5.5027 5.9801 5.9801 7.2904 7.2904 7.7560 7.7560 7.8487 7.8487 8.5185 8.5185 9.5320 9.5320 9.9289 9.9289 k = 0.4424 0.3877 0.1154 ( 3098 PWs) bands (ev): -19.9930 -19.9930 -6.7404 -6.7404 -4.9113 -4.9113 -4.6740 -4.6740 -0.4462 -0.4462 1.1466 1.1466 4.2948 4.2948 5.5128 5.5128 6.0449 6.0449 7.2966 7.2966 7.7266 7.7266 7.8804 7.8804 8.5329 8.5329 9.5466 9.5466 9.8391 9.8391 k = 0.4352 0.4002 0.1299 ( 3094 PWs) bands (ev): -19.9926 -19.9926 -6.7419 -6.7419 -4.9115 -4.9115 -4.6794 -4.6794 -0.4302 -0.4302 1.1748 1.1748 4.1576 4.1576 5.5242 5.5242 6.1073 6.1073 7.3025 7.3025 7.6060 7.6060 8.0122 8.0122 8.5485 8.5485 9.5616 9.5616 9.7441 9.7441 k = 0.4281 0.4127 0.1443 ( 3100 PWs) bands (ev): -19.9921 -19.9921 -6.7435 -6.7435 -4.9121 -4.9121 -4.6849 -4.6849 -0.4123 -0.4123 1.2053 1.2053 4.0212 4.0212 5.5368 5.5368 6.1682 6.1682 7.3078 7.3078 7.4862 7.4862 8.1513 8.1513 8.5648 8.5648 9.5755 9.5755 9.6474 9.6474 k = 0.4209 0.4252 0.1587 ( 3106 PWs) bands (ev): -19.9915 -19.9915 -6.7452 -6.7452 -4.9129 -4.9129 -4.6905 -4.6905 -0.3925 -0.3925 1.2377 1.2377 3.8863 3.8863 5.5506 5.5506 6.2282 6.2282 7.3117 7.3117 7.3680 7.3680 8.2957 8.2957 8.5813 8.5813 9.5468 9.5468 9.5913 9.5913 k = 0.4137 0.4377 0.1732 ( 3096 PWs) bands (ev): -19.9910 -19.9910 -6.7471 -6.7471 -4.9141 -4.9141 -4.6959 -4.6959 -0.3706 -0.3706 1.2717 1.2717 3.7536 3.7536 5.5656 5.5656 6.2880 6.2880 7.2507 7.2507 7.3150 7.3150 8.4439 8.4439 8.5969 8.5969 9.4541 9.4541 9.5964 9.5964 k = 0.4065 0.4502 0.1876 ( 3096 PWs) bands (ev): -19.9904 -19.9904 -6.7491 -6.7491 -4.9158 -4.9158 -4.7010 -4.7010 -0.3467 -0.3467 1.3067 1.3067 3.6238 3.6238 5.5818 5.5818 6.3477 6.3477 7.1363 7.1363 7.3149 7.3149 8.5919 8.5919 8.6124 8.6124 9.3657 9.3657 9.5919 9.5919 k = 0.3993 0.4627 0.2020 ( 3092 PWs) bands (ev): -19.9898 -19.9898 -6.7512 -6.7512 -4.9179 -4.9179 -4.7056 -4.7056 -0.3208 -0.3208 1.3420 1.3420 3.4977 3.4977 5.5991 5.5991 6.4077 6.4077 7.0240 7.0240 7.3121 7.3121 8.6178 8.6178 8.7446 8.7446 9.2867 9.2867 9.5686 9.5686 k = 0.3921 0.4752 0.2164 ( 3094 PWs) bands (ev): -19.9892 -19.9892 -6.7534 -6.7534 -4.9205 -4.9205 -4.7098 -4.7098 -0.2929 -0.2929 1.3766 1.3766 3.3764 3.3764 5.6175 5.6175 6.4676 6.4676 6.9140 6.9140 7.3059 7.3059 8.6186 8.6186 8.8851 8.8851 9.2259 9.2259 9.4800 9.4800 k = 0.3849 0.4877 0.2309 ( 3094 PWs) bands (ev): -19.9885 -19.9885 -6.7557 -6.7557 -4.9236 -4.9236 -4.7134 -4.7134 -0.2628 -0.2628 1.4096 1.4096 3.2608 3.2608 5.6370 5.6370 6.5272 6.5272 6.8065 6.8065 7.2958 7.2958 8.6070 8.6070 8.9849 8.9849 9.2162 9.2162 9.3904 9.3904 k = 0.3777 0.5002 0.2453 ( 3094 PWs) bands (ev): -19.9879 -19.9879 -6.7581 -6.7581 -4.9272 -4.9272 -4.7163 -4.7163 -0.2306 -0.2306 1.4396 1.4396 3.1524 3.1524 5.6575 5.6575 6.5854 6.5854 6.7017 6.7017 7.2819 7.2819 8.5783 8.5783 8.9970 8.9970 9.3030 9.3030 9.3227 9.3227 k = 0.3705 0.5127 0.2597 ( 3094 PWs) bands (ev): -19.9873 -19.9873 -6.7605 -6.7605 -4.9312 -4.9312 -4.7185 -4.7185 -0.1963 -0.1963 1.4648 1.4648 3.0530 3.0530 5.6791 5.6791 6.5965 6.5965 6.6439 6.6439 7.2651 7.2651 8.5291 8.5291 8.9692 8.9692 9.2772 9.2772 9.3044 9.3044 k = 0.3633 0.5253 0.2742 ( 3098 PWs) bands (ev): -19.9866 -19.9866 -6.7630 -6.7630 -4.9356 -4.9356 -4.7201 -4.7201 -0.1599 -0.1599 1.4833 1.4833 2.9644 2.9644 5.7016 5.7016 6.4978 6.4978 6.6934 6.6934 7.2476 7.2476 8.4599 8.4599 8.9400 8.9400 9.2152 9.2152 9.2605 9.2605 k = 0.3561 0.5378 0.2886 ( 3098 PWs) bands (ev): -19.9860 -19.9860 -6.7654 -6.7654 -4.9403 -4.9403 -4.7210 -4.7210 -0.1212 -0.1212 1.4927 1.4927 2.8891 2.8891 5.7251 5.7251 6.4004 6.4004 6.7348 6.7348 7.2335 7.2335 8.3745 8.3745 8.9186 8.9186 9.1270 9.1270 9.2598 9.2598 k = 0.3489 0.5503 0.3030 ( 3094 PWs) bands (ev): -19.9854 -19.9854 -6.7678 -6.7678 -4.9452 -4.9452 -4.7213 -4.7213 -0.0803 -0.0803 1.4907 1.4907 2.8293 2.8293 5.7496 5.7496 6.3054 6.3054 6.7611 6.7611 7.2290 7.2290 8.2778 8.2778 8.9069 8.9069 9.0385 9.0385 9.2548 9.2548 k = 0.3417 0.5628 0.3175 ( 3090 PWs) bands (ev): -19.9848 -19.9848 -6.7702 -6.7702 -4.9501 -4.9501 -4.7212 -4.7212 -0.0371 -0.0371 1.4754 1.4754 2.7869 2.7869 5.7751 5.7751 6.2129 6.2129 6.7659 6.7659 7.2410 7.2410 8.1740 8.1740 8.9045 8.9045 8.9522 8.9522 9.2308 9.2308 k = 0.3345 0.5753 0.3319 ( 3084 PWs) bands (ev): -19.9842 -19.9842 -6.7725 -6.7725 -4.9550 -4.9550 -4.7206 -4.7206 0.0084 0.0084 1.4456 1.4456 2.7629 2.7629 5.8014 5.8014 6.1229 6.1229 6.7470 6.7470 7.2723 7.2723 8.0661 8.0661 8.8618 8.8618 8.9179 8.9179 9.2097 9.2097 k = 0.3273 0.5878 0.3463 ( 3090 PWs) bands (ev): -19.9836 -19.9836 -6.7747 -6.7747 -4.9598 -4.9598 -4.7196 -4.7196 0.0561 0.0561 1.4016 1.4016 2.7571 2.7571 5.8285 5.8285 6.0355 6.0355 6.7077 6.7077 7.3206 7.3206 7.9561 7.9561 8.7791 8.7791 8.9353 8.9353 9.1940 9.1940 k = 0.3201 0.6003 0.3607 ( 3092 PWs) bands (ev): -19.9831 -19.9831 -6.7767 -6.7767 -4.9644 -4.9644 -4.7184 -4.7184 0.1062 0.1062 1.3447 1.3447 2.7681 2.7681 5.8556 5.8556 5.9515 5.9515 6.6532 6.6532 7.3816 7.3816 7.8455 7.8455 8.6980 8.6980 8.9623 8.9623 9.1840 9.1840 k = 0.3129 0.6128 0.3752 ( 3086 PWs) bands (ev): -19.9827 -19.9827 -6.7787 -6.7787 -4.9687 -4.9687 -4.7169 -4.7169 0.1587 0.1587 1.2769 1.2769 2.7937 2.7937 5.8578 5.8578 5.8959 5.8959 6.5884 6.5884 7.4512 7.4512 7.7352 7.7352 8.6197 8.6197 8.9972 8.9972 9.1796 9.1796 k = 0.3057 0.6253 0.3896 ( 3082 PWs) bands (ev): -19.9822 -19.9822 -6.7804 -6.7804 -4.9726 -4.9726 -4.7153 -4.7153 0.2135 0.2135 1.2006 1.2006 2.8315 2.8315 5.7833 5.7833 5.9203 5.9203 6.5167 6.5167 7.5268 7.5268 7.6259 7.6259 8.5442 8.5442 9.0393 9.0393 9.1810 9.1810 k = 0.2986 0.6378 0.4040 ( 3084 PWs) bands (ev): -19.9818 -19.9818 -6.7819 -6.7819 -4.9760 -4.9760 -4.7135 -4.7135 0.2707 0.2707 1.1177 1.1177 2.8794 2.8794 5.7056 5.7056 5.9512 5.9512 6.4406 6.4406 7.5171 7.5171 7.6076 7.6076 8.4720 8.4720 9.0876 9.0876 9.1882 9.1882 k = 0.2914 0.6503 0.4185 ( 3076 PWs) bands (ev): -19.9815 -19.9815 -6.7832 -6.7832 -4.9789 -4.9789 -4.7118 -4.7118 0.3303 0.3303 1.0303 1.0303 2.9352 2.9352 5.6296 5.6296 5.9839 5.9839 6.3618 6.3618 7.4107 7.4107 7.6907 7.6907 8.4030 8.4030 9.1414 9.1414 9.2010 9.2010 k = 0.2914 0.6503 0.4185 ( 3076 PWs) bands (ev): -19.9815 -19.9815 -6.7832 -6.7832 -4.9789 -4.9789 -4.7118 -4.7118 0.3303 0.3303 1.0303 1.0303 2.9352 2.9352 5.6296 5.6296 5.9839 5.9839 6.3618 6.3618 7.4107 7.4107 7.6907 7.6907 8.4030 8.4030 9.1414 9.1414 9.2010 9.2010 k = 0.2731 0.6458 0.4236 ( 3077 PWs) bands (ev): -19.9814 -19.9814 -6.7836 -6.7836 -4.9797 -4.9797 -4.7111 -4.7111 0.3511 0.3511 0.9985 0.9985 2.9599 2.9599 5.5890 5.5890 5.9960 5.9960 6.3471 6.3471 7.3729 7.3729 7.7213 7.7213 8.3777 8.3777 9.1520 9.1520 9.1922 9.1922 k = 0.2549 0.6413 0.4288 ( 3075 PWs) bands (ev): -19.9813 -19.9813 -6.7839 -6.7839 -4.9805 -4.9805 -4.7103 -4.7103 0.3701 0.3701 0.9670 0.9670 2.9913 2.9913 5.5235 5.5235 6.0082 6.0082 6.3581 6.3581 7.3357 7.3357 7.7514 7.7514 8.3518 8.3518 9.1432 9.1432 9.1616 9.1616 k = 0.2367 0.6369 0.4340 ( 3075 PWs) bands (ev): -19.9812 -19.9812 -6.7842 -6.7842 -4.9812 -4.9812 -4.7095 -4.7095 0.3873 0.3873 0.9360 0.9360 3.0292 3.0292 5.4393 5.4393 6.0206 6.0206 6.3891 6.3891 7.2996 7.2996 7.7786 7.7786 8.3278 8.3278 9.1118 9.1118 9.1251 9.1251 k = 0.2185 0.6324 0.4392 ( 3075 PWs) bands (ev): -19.9811 -19.9811 -6.7845 -6.7845 -4.9817 -4.9817 -4.7087 -4.7087 0.4030 0.4030 0.9058 0.9058 3.0732 3.0732 5.3428 5.3428 6.0329 6.0329 6.4340 6.4340 7.2651 7.2651 7.8000 7.8000 8.3086 8.3086 9.0642 9.0642 9.0878 9.0878 k = 0.2003 0.6279 0.4444 ( 3075 PWs) bands (ev): -19.9810 -19.9810 -6.7847 -6.7847 -4.9822 -4.9822 -4.7078 -4.7078 0.4172 0.4172 0.8766 0.8766 3.1231 3.1231 5.2388 5.2388 6.0451 6.0451 6.4881 6.4881 7.2326 7.2326 7.8125 7.8125 8.2971 8.2971 9.0138 9.0138 9.0440 9.0440 k = 0.1821 0.6234 0.4496 ( 3067 PWs) bands (ev): -19.9810 -19.9810 -6.7849 -6.7849 -4.9826 -4.9826 -4.7069 -4.7069 0.4302 0.4302 0.8484 0.8484 3.1784 3.1784 5.1305 5.1305 6.0569 6.0569 6.5486 6.5486 7.2022 7.2022 7.8128 7.8128 8.2960 8.2960 8.9643 8.9643 8.9963 8.9963 k = 0.1639 0.6189 0.4548 ( 3061 PWs) bands (ev): -19.9809 -19.9809 -6.7850 -6.7850 -4.9830 -4.9830 -4.7060 -4.7060 0.4421 0.4421 0.8216 0.8216 3.2388 3.2388 5.0202 5.0202 6.0683 6.0683 6.6133 6.6133 7.1743 7.1743 7.7996 7.7996 8.3060 8.3060 8.9172 8.9172 8.9471 8.9471 k = 0.1457 0.6144 0.4599 ( 3068 PWs) bands (ev): -19.9809 -19.9809 -6.7851 -6.7851 -4.9833 -4.9833 -4.7051 -4.7051 0.4530 0.4530 0.7964 0.7964 3.3038 3.3038 4.9093 4.9093 6.0790 6.0790 6.6808 6.6808 7.1490 7.1490 7.7732 7.7732 8.3262 8.3262 8.8733 8.8733 8.8985 8.8985 k = 0.1275 0.6099 0.4651 ( 3073 PWs) bands (ev): -19.9808 -19.9808 -6.7852 -6.7852 -4.9835 -4.9835 -4.7043 -4.7043 0.4631 0.4631 0.7729 0.7729 3.3729 3.3729 4.7990 4.7990 6.0890 6.0890 6.7504 6.7504 7.1265 7.1265 7.7357 7.7357 8.3541 8.3541 8.8333 8.8333 8.8520 8.8520 k = 0.1093 0.6054 0.4703 ( 3069 PWs) bands (ev): -19.9808 -19.9808 -6.7853 -6.7853 -4.9837 -4.9837 -4.7035 -4.7035 0.4723 0.4723 0.7514 0.7514 3.4456 3.4456 4.6904 4.6904 6.0980 6.0980 6.8210 6.8210 7.1069 7.1069 7.6896 7.6896 8.3867 8.3867 8.7970 8.7970 8.8090 8.8090 k = 0.0910 0.6009 0.4755 ( 3068 PWs) bands (ev): -19.9807 -19.9807 -6.7853 -6.7853 -4.9839 -4.9839 -4.7029 -4.7029 0.4807 0.4807 0.7322 0.7322 3.5209 3.5209 4.5844 4.5844 6.1059 6.1059 6.8919 6.8919 7.0903 7.0903 7.6370 7.6370 8.4217 8.4217 8.7620 8.7620 8.7726 8.7726 k = 0.0728 0.5964 0.4807 ( 3071 PWs) bands (ev): -19.9807 -19.9807 -6.7854 -6.7854 -4.9840 -4.9840 -4.7023 -4.7023 0.4881 0.4881 0.7157 0.7157 3.5977 3.5977 4.4824 4.4824 6.1126 6.1126 6.9618 6.9618 7.0772 7.0772 7.5802 7.5802 8.4573 8.4573 8.7260 8.7260 8.7454 8.7454 k = 0.0546 0.5919 0.4859 ( 3075 PWs) bands (ev): -19.9807 -19.9807 -6.7854 -6.7854 -4.9841 -4.9841 -4.7018 -4.7018 0.4944 0.4944 0.7021 0.7021 3.6737 3.6737 4.3868 4.3868 6.1179 6.1179 7.0269 7.0269 7.0700 7.0700 7.5213 7.5213 8.4922 8.4922 8.6915 8.6915 8.7251 8.7251 k = 0.0364 0.5874 0.4910 ( 3071 PWs) bands (ev): -19.9807 -19.9807 -6.7854 -6.7854 -4.9841 -4.9841 -4.7015 -4.7015 0.4992 0.4992 0.6920 0.6920 3.7445 3.7445 4.3019 4.3019 6.1218 6.1218 7.0519 7.0519 7.1014 7.1014 7.4640 7.4640 8.5256 8.5256 8.6591 8.6591 8.7106 8.7106 k = 0.0182 0.5829 0.4962 ( 3067 PWs) bands (ev): -19.9806 -19.9806 -6.7854 -6.7854 -4.9842 -4.9842 -4.7013 -4.7013 0.5023 0.5023 0.6856 0.6856 3.8002 3.8002 4.2378 4.2378 6.1241 6.1241 7.0497 7.0497 7.1509 7.1509 7.4158 7.4158 8.5562 8.5562 8.6294 8.6294 8.7019 8.7019 k = 0.0000 0.5784 0.5014 ( 3066 PWs) bands (ev): -19.9806 -19.9806 -6.7854 -6.7854 -4.9842 -4.9842 -4.7012 -4.7012 0.5034 0.5034 0.6835 0.6835 3.8230 3.8230 4.2122 4.2122 6.1249 6.1249 7.0485 7.0485 7.1730 7.1730 7.3946 7.3946 8.5749 8.5749 8.6111 8.6111 8.6990 8.6990 k = 0.0000 0.5784 0.5014 ( 3066 PWs) bands (ev): -19.9806 -19.9806 -6.7854 -6.7854 -4.9842 -4.9842 -4.7012 -4.7012 0.5034 0.5034 0.6835 0.6835 3.8230 3.8230 4.2122 4.2122 6.1249 6.1249 7.0485 7.0485 7.1730 7.1730 7.3946 7.3946 8.5749 8.5749 8.6111 8.6111 8.6990 8.6990 k = 0.0071 0.5660 0.5157 ( 3064 PWs) bands (ev): -19.9806 -19.9806 -6.7855 -6.7855 -4.9840 -4.9840 -4.7017 -4.7017 0.5049 0.5049 0.6842 0.6842 3.8198 3.8198 4.2137 4.2137 6.1207 6.1207 7.0090 7.0090 7.1647 7.1647 7.4232 7.4232 8.5825 8.5825 8.6281 8.6281 8.7094 8.7094 k = 0.0143 0.5536 0.5301 ( 3072 PWs) bands (ev): -19.9805 -19.9805 -6.7856 -6.7856 -4.9835 -4.9835 -4.7031 -4.7031 0.5095 0.5095 0.6864 0.6864 3.8102 3.8102 4.2181 4.2181 6.1081 6.1081 6.9147 6.9147 7.1419 7.1419 7.4840 7.4840 8.6053 8.6053 8.6776 8.6776 8.7402 8.7402 k = 0.0214 0.5412 0.5444 ( 3076 PWs) bands (ev): -19.9804 -19.9804 -6.7859 -6.7859 -4.9827 -4.9827 -4.7053 -4.7053 0.5171 0.5171 0.6900 0.6900 3.7944 3.7944 4.2253 4.2253 6.0879 6.0879 6.7951 6.7951 7.1068 7.1068 7.5497 7.5497 8.6429 8.6429 8.7566 8.7566 8.7899 8.7899 k = 0.0286 0.5288 0.5587 ( 3072 PWs) bands (ev): -19.9802 -19.9802 -6.7862 -6.7862 -4.9815 -4.9815 -4.7085 -4.7085 0.5278 0.5278 0.6951 0.6951 3.7725 3.7725 4.2351 4.2351 6.0608 6.0608 6.6636 6.6636 7.0616 7.0616 7.6112 7.6112 8.6940 8.6940 8.8512 8.8512 8.8662 8.8662 k = 0.0357 0.5163 0.5730 ( 3068 PWs) bands (ev): -19.9800 -19.9800 -6.7866 -6.7866 -4.9801 -4.9801 -4.7125 -4.7125 0.5415 0.5415 0.7016 0.7016 3.7448 3.7448 4.2472 4.2472 6.0278 6.0278 6.5261 6.5261 7.0084 7.0084 7.6673 7.6673 8.7570 8.7570 8.9333 8.9333 8.9904 8.9904 k = 0.0429 0.5039 0.5874 ( 3062 PWs) bands (ev): -19.9797 -19.9797 -6.7871 -6.7871 -4.9783 -4.9783 -4.7172 -4.7172 0.5582 0.5582 0.7095 0.7095 3.7115 3.7115 4.2612 4.2612 5.9900 5.9900 6.3860 6.3860 6.9496 6.9496 7.7191 7.7191 8.8299 8.8299 9.0254 9.0254 9.1337 9.1337 k = 0.0500 0.4915 0.6017 ( 3060 PWs) bands (ev): -19.9793 -19.9793 -6.7877 -6.7877 -4.9763 -4.9763 -4.7227 -4.7227 0.5779 0.5779 0.7189 0.7189 3.6729 3.6729 4.2765 4.2765 5.9483 5.9483 6.2457 6.2457 6.8870 6.8870 7.7682 7.7682 8.9107 8.9107 9.1278 9.1278 9.2904 9.2904 k = 0.0571 0.4791 0.6160 ( 3056 PWs) bands (ev): -19.9789 -19.9789 -6.7884 -6.7884 -4.9740 -4.9740 -4.7288 -4.7288 0.6006 0.6006 0.7297 0.7297 3.6296 3.6296 4.2925 4.2925 5.9037 5.9037 6.1072 6.1072 6.8224 6.8224 7.8160 7.8160 8.9976 8.9976 9.2394 9.2394 9.4571 9.4571 k = 0.0643 0.4667 0.6303 ( 3060 PWs) bands (ev): -19.9785 -19.9785 -6.7892 -6.7892 -4.9716 -4.9716 -4.7355 -4.7355 0.6262 0.6262 0.7419 0.7419 3.5817 3.5817 4.3081 4.3081 5.8568 5.8568 5.9721 5.9721 6.7570 6.7570 7.8634 7.8634 9.0886 9.0886 9.3589 9.3589 9.6309 9.6309 k = 0.0714 0.4543 0.6447 ( 3062 PWs) bands (ev): -19.9781 -19.9781 -6.7901 -6.7901 -4.9689 -4.9689 -4.7427 -4.7427 0.6547 0.6547 0.7556 0.7556 3.5299 3.5299 4.3221 4.3221 5.8079 5.8079 5.8427 5.8427 6.6919 6.6919 7.9111 7.9111 9.1821 9.1821 9.4853 9.4853 9.8090 9.8090 k = 0.0786 0.4418 0.6590 ( 3066 PWs) bands (ev): -19.9776 -19.9776 -6.7911 -6.7911 -4.9661 -4.9661 -4.7503 -4.7503 0.6861 0.6861 0.7707 0.7707 3.4746 3.4746 4.3325 4.3325 5.7185 5.7185 5.7602 5.7602 6.6279 6.6279 7.9592 7.9592 9.2768 9.2768 9.6173 9.6173 9.9861 9.9861 k = 0.0857 0.4294 0.6733 ( 3068 PWs) bands (ev): -19.9770 -19.9770 -6.7921 -6.7921 -4.9631 -4.9631 -4.7582 -4.7582 0.7201 0.7201 0.7874 0.7874 3.4162 3.4162 4.3373 4.3373 5.6061 5.6061 5.7099 5.7099 6.5657 6.5657 8.0078 8.0078 9.3715 9.3715 9.7534 9.7534 10.1455 10.1455 k = 0.0929 0.4170 0.6876 ( 3074 PWs) bands (ev): -19.9765 -19.9765 -6.7933 -6.7933 -4.9601 -4.9601 -4.7662 -4.7662 0.7564 0.7564 0.8059 0.8059 3.3552 3.3552 4.3333 4.3333 5.5063 5.5063 5.6596 5.6596 6.5057 6.5057 8.0564 8.0564 9.4650 9.4650 9.8921 9.8921 10.2156 10.2156 k = 0.1000 0.4046 0.7020 ( 3078 PWs) bands (ev): -19.9759 -19.9759 -6.7945 -6.7945 -4.9571 -4.9571 -4.7744 -4.7744 0.7940 0.7940 0.8273 0.8273 3.2921 3.2921 4.3173 4.3173 5.4225 5.4225 5.6094 5.6094 6.4484 6.4484 8.1043 8.1043 9.5564 9.5564 10.0309 10.0309 10.1586 10.1586 k = 0.1071 0.3922 0.7163 ( 3074 PWs) bands (ev): -19.9753 -19.9753 -6.7958 -6.7958 -4.9541 -4.9541 -4.7826 -4.7826 0.8286 0.8286 0.8558 0.8558 3.2274 3.2274 4.2864 4.2864 5.3579 5.3579 5.5595 5.5595 6.3939 6.3939 8.1503 8.1503 9.6449 9.6449 10.0654 10.0654 10.1688 10.1688 k = 0.1143 0.3797 0.7306 ( 3068 PWs) bands (ev): -19.9747 -19.9747 -6.7971 -6.7971 -4.9513 -4.9513 -4.7906 -4.7906 0.8559 0.8559 0.8955 0.8955 3.1616 3.1616 4.2387 4.2387 5.3140 5.3140 5.5103 5.5103 6.3424 6.3424 8.1929 8.1929 9.7295 9.7295 9.9726 9.9726 10.2997 10.2997 k = 0.1214 0.3673 0.7450 ( 3068 PWs) bands (ev): -19.9741 -19.9741 -6.7985 -6.7985 -4.9486 -4.9486 -4.7983 -4.7983 0.8801 0.8801 0.9422 0.9422 3.0949 3.0949 4.1742 4.1742 5.2907 5.2907 5.4620 5.4620 6.2940 6.2940 8.2303 8.2303 9.8095 9.8095 9.8871 9.8871 10.4215 10.4215 k = 0.1286 0.3549 0.7593 ( 3068 PWs) bands (ev): -19.9735 -19.9735 -6.8000 -6.8000 -4.9462 -4.9462 -4.8057 -4.8057 0.9042 0.9042 0.9930 0.9930 3.0280 3.0280 4.0949 4.0949 5.2853 5.2853 5.4155 5.4155 6.2488 6.2488 8.2600 8.2600 9.8136 9.8136 9.8842 9.8842 10.5303 10.5303 k = 0.1357 0.3425 0.7736 ( 3070 PWs) bands (ev): -19.9729 -19.9729 -6.8014 -6.8014 -4.9441 -4.9441 -4.8127 -4.8127 0.9287 0.9287 1.0470 1.0470 2.9611 2.9611 4.0039 4.0039 5.2930 5.2930 5.3726 5.3726 6.2067 6.2067 8.2797 8.2797 9.7555 9.7555 9.9526 9.9526 10.6239 10.6239 k = 0.1429 0.3301 0.7879 ( 3072 PWs) bands (ev): -19.9723 -19.9723 -6.8029 -6.8029 -4.9424 -4.9424 -4.8190 -4.8190 0.9540 0.9540 1.1039 1.1039 2.8947 2.8947 3.9040 3.9040 5.2967 5.2967 5.3473 5.3473 6.1677 6.1677 8.2869 8.2869 9.7153 9.7153 10.0143 10.0143 10.7024 10.7024 k = 0.1500 0.3177 0.8023 ( 3064 PWs) bands (ev): -19.9717 -19.9717 -6.8044 -6.8044 -4.9412 -4.9412 -4.8246 -4.8246 0.9798 0.9798 1.1637 1.1637 2.8292 2.8292 3.7982 3.7982 5.2678 5.2678 5.3655 5.3655 6.1318 6.1318 8.2802 8.2802 9.6949 9.6949 10.0688 10.0688 10.7682 10.7682 k = 0.1571 0.3052 0.8166 ( 3070 PWs) bands (ev): -19.9711 -19.9711 -6.8059 -6.8059 -4.9405 -4.9405 -4.8295 -4.8295 1.0063 1.0063 1.2263 1.2263 2.7648 2.7648 3.6884 3.6884 5.2293 5.2293 5.4021 5.4021 6.0988 6.0988 8.2591 8.2591 9.6943 9.6943 10.1160 10.1160 10.8246 10.8246 k = 0.1643 0.2928 0.8309 ( 3068 PWs) bands (ev): -19.9705 -19.9705 -6.8074 -6.8074 -4.9404 -4.9404 -4.8335 -4.8335 1.0331 1.0331 1.2916 1.2916 2.7021 2.7021 3.5762 3.5762 5.1909 5.1909 5.4456 5.4456 6.0688 6.0688 8.2250 8.2250 9.7124 9.7124 10.1561 10.1561 10.8748 10.8748 k = 0.1714 0.2804 0.8452 ( 3058 PWs) bands (ev): -19.9700 -19.9700 -6.8088 -6.8088 -4.9408 -4.9408 -4.8367 -4.8367 1.0602 1.0602 1.3596 1.3596 2.6414 2.6414 3.4629 3.4629 5.1542 5.1542 5.4930 5.4930 6.0416 6.0416 8.1798 8.1798 9.7467 9.7467 10.1897 10.1897 10.9210 10.9210 k = 0.1786 0.2680 0.8596 ( 3056 PWs) bands (ev): -19.9695 -19.9695 -6.8101 -6.8101 -4.9416 -4.9416 -4.8392 -4.8392 1.0873 1.0873 1.4303 1.4303 2.5831 2.5831 3.3492 3.3492 5.1198 5.1198 5.5426 5.5426 6.0172 6.0172 8.1266 8.1266 9.7941 9.7941 10.2173 10.2173 10.9643 10.9643 k = 0.1857 0.2556 0.8739 ( 3052 PWs) bands (ev): -19.9690 -19.9690 -6.8114 -6.8114 -4.9429 -4.9429 -4.8409 -4.8409 1.1142 1.1142 1.5036 1.5036 2.5276 2.5276 3.2359 3.2359 5.0881 5.0881 5.5928 5.5928 5.9956 5.9956 8.0682 8.0682 9.8510 9.8510 10.2399 10.2399 11.0051 11.0051 k = 0.1929 0.2431 0.8882 ( 3050 PWs) bands (ev): -19.9686 -19.9686 -6.8126 -6.8126 -4.9445 -4.9445 -4.8421 -4.8421 1.1404 1.1404 1.5796 1.5796 2.4754 2.4754 3.1233 3.1233 5.0592 5.0592 5.6424 5.6424 5.9770 5.9770 8.0076 8.0076 9.9141 9.9141 10.2585 10.2585 11.0433 11.0433 k = 0.2000 0.2307 0.9025 ( 3048 PWs) bands (ev): -19.9682 -19.9682 -6.8137 -6.8137 -4.9462 -4.9462 -4.8428 -4.8428 1.1657 1.1657 1.6581 1.6581 2.4270 2.4270 3.0119 3.0119 5.0332 5.0332 5.6899 5.6899 5.9614 5.9614 7.9471 7.9471 9.9800 9.9800 10.2740 10.2740 11.0786 11.0786 k = 0.2071 0.2183 0.9169 ( 3052 PWs) bands (ev): -19.9679 -19.9679 -6.8147 -6.8147 -4.9479 -4.9479 -4.8431 -4.8431 1.1894 1.1894 1.7391 1.7391 2.3831 2.3831 2.9020 2.9020 5.0105 5.0105 5.7338 5.7338 5.9492 5.9492 7.8890 7.8890 10.0453 10.0453 10.2876 10.2876 11.1104 11.1104 k = 0.2143 0.2059 0.9312 ( 3050 PWs) bands (ev): -19.9676 -19.9676 -6.8156 -6.8156 -4.9495 -4.9495 -4.8432 -4.8432 1.2111 1.2111 1.8226 1.8226 2.3442 2.3442 2.7937 2.7937 4.9911 4.9911 5.7724 5.7724 5.9408 5.9408 7.8356 7.8356 10.1062 10.1062 10.3004 10.3004 11.1384 11.1384 k = 0.2214 0.1935 0.9455 ( 3046 PWs) bands (ev): -19.9673 -19.9673 -6.8163 -6.8163 -4.9510 -4.9510 -4.8432 -4.8432 1.2302 1.2302 1.9085 1.9085 2.3110 2.3110 2.6874 2.6874 4.9750 4.9750 5.8035 5.8035 5.9369 5.9369 7.7886 7.7886 10.1586 10.1586 10.3138 10.3138 11.1620 11.1620 k = 0.2286 0.1811 0.9598 ( 3048 PWs) bands (ev): -19.9672 -19.9672 -6.8168 -6.8168 -4.9522 -4.9522 -4.8431 -4.8431 1.2459 1.2459 1.9966 1.9966 2.2843 2.2843 2.5832 2.5832 4.9625 4.9625 5.8255 5.8255 5.9379 5.9379 7.7499 7.7499 10.1987 10.1987 10.3290 10.3290 11.1808 11.1808 k = 0.2357 0.1686 0.9742 ( 3046 PWs) bands (ev): -19.9670 -19.9670 -6.8173 -6.8173 -4.9532 -4.9532 -4.8429 -4.8429 1.2577 1.2577 2.0865 2.0865 2.2649 2.2649 2.4816 2.4816 4.9534 4.9534 5.8385 5.8385 5.9424 5.9424 7.7210 7.7210 10.2248 10.2248 10.3448 10.3448 11.1945 11.1945 k = 0.2429 0.1562 0.9885 ( 3052 PWs) bands (ev): -19.9669 -19.9669 -6.8175 -6.8175 -4.9537 -4.9537 -4.8429 -4.8429 1.2650 1.2650 2.1757 2.1757 2.2545 2.2545 2.3838 2.3838 4.9480 4.9480 5.8447 5.8447 5.9472 5.9472 7.7031 7.7031 10.2386 10.2386 10.3574 10.3574 11.2028 11.2028 k = 0.2500 0.1438 1.0028 ( 3052 PWs) bands (ev): -19.9669 -19.9669 -6.8176 -6.8176 -4.9539 -4.9539 -4.8428 -4.8428 1.2675 1.2675 2.2293 2.2293 2.2675 2.2675 2.3108 2.3108 4.9462 4.9462 5.8465 5.8465 5.9492 5.9492 7.6970 7.6970 10.2427 10.2427 10.3622 10.3622 11.2056 11.2056 k = 0.2500 0.1438 1.0028 ( 3052 PWs) bands (ev): -19.9669 -19.9669 -6.8176 -6.8176 -4.9539 -4.9539 -4.8428 -4.8428 1.2675 1.2675 2.2293 2.2293 2.2675 2.2675 2.3108 2.3108 4.9462 4.9462 5.8465 5.8465 5.9492 5.9492 7.6970 7.6970 10.2427 10.2427 10.3622 10.3622 11.2056 11.2056 k = 0.2647 0.1523 0.9931 ( 3052 PWs) bands (ev): -19.9669 -19.9669 -6.8176 -6.8176 -4.9539 -4.9539 -4.8428 -4.8428 1.2664 1.2664 2.2041 2.2041 2.2703 2.2703 2.3362 2.3362 4.9435 4.9435 5.8430 5.8430 5.9514 5.9514 7.7047 7.7047 10.2216 10.2216 10.3840 10.3840 11.1910 11.1910 k = 0.2794 0.1607 0.9833 ( 3056 PWs) bands (ev): -19.9669 -19.9669 -6.8175 -6.8175 -4.9537 -4.9537 -4.8428 -4.8428 1.2638 1.2638 2.1537 2.1537 2.2853 2.2853 2.3802 2.3802 4.9355 4.9355 5.8339 5.8339 5.9568 5.9568 7.7271 7.7271 10.1799 10.1799 10.4283 10.4283 11.1485 11.1485 k = 0.2941 0.1692 0.9735 ( 3054 PWs) bands (ev): -19.9670 -19.9670 -6.8174 -6.8174 -4.9535 -4.9535 -4.8429 -4.8429 1.2603 1.2603 2.0988 2.0988 2.3031 2.3031 2.4312 2.4312 4.9222 4.9222 5.8218 5.8218 5.9631 5.9631 7.7635 7.7635 10.1344 10.1344 10.4784 10.4784 11.0819 11.0819 k = 0.3088 0.1776 0.9638 ( 3053 PWs) bands (ev): -19.9670 -19.9670 -6.8173 -6.8173 -4.9532 -4.9532 -4.8429 -4.8429 1.2562 1.2562 2.0426 2.0426 2.3217 2.3217 2.4872 2.4872 4.9040 4.9040 5.8085 5.8085 5.9692 5.9692 7.8123 7.8123 10.0891 10.0891 10.5301 10.5301 10.9970 10.9970 k = 0.3235 0.1861 0.9540 ( 3054 PWs) bands (ev): -19.9671 -19.9671 -6.8171 -6.8171 -4.9528 -4.9528 -4.8431 -4.8431 1.2522 1.2522 1.9862 1.9862 2.3406 2.3406 2.5474 2.5474 4.8814 4.8814 5.7950 5.7950 5.9747 5.9747 7.8719 7.8719 10.0455 10.0455 10.5803 10.5803 10.9013 10.9013 k = 0.3382 0.1945 0.9443 ( 3057 PWs) bands (ev): -19.9671 -19.9671 -6.8169 -6.8169 -4.9524 -4.9524 -4.8432 -4.8432 1.2486 1.2486 1.9300 1.9300 2.3596 2.3596 2.6110 2.6110 4.8551 4.8551 5.7820 5.7820 5.9795 5.9795 7.9401 7.9401 10.0038 10.0038 10.6186 10.6186 10.8100 10.8100 k = 0.3529 0.2030 0.9345 ( 3055 PWs) bands (ev): -19.9672 -19.9672 -6.8167 -6.8167 -4.9518 -4.9518 -4.8434 -4.8434 1.2458 1.2458 1.8740 1.8740 2.3784 2.3784 2.6775 2.6775 4.8259 4.8259 5.7699 5.7699 5.9838 5.9838 8.0151 8.0151 9.9643 9.9643 10.5972 10.5972 10.7753 10.7753 k = 0.3676 0.2115 0.9248 ( 3050 PWs) bands (ev): -19.9673 -19.9673 -6.8164 -6.8164 -4.9511 -4.9511 -4.8437 -4.8437 1.2440 1.2440 1.8185 1.8185 2.3968 2.3968 2.7464 2.7464 4.7947 4.7947 5.7593 5.7593 5.9876 5.9876 8.0945 8.0945 9.9272 9.9272 10.5027 10.5027 10.8144 10.8144 k = 0.3824 0.2199 0.9150 ( 3052 PWs) bands (ev): -19.9674 -19.9674 -6.8162 -6.8162 -4.9503 -4.9503 -4.8440 -4.8440 1.2435 1.2435 1.7635 1.7635 2.4148 2.4148 2.8173 2.8173 4.7624 4.7624 5.7503 5.7503 5.9909 5.9909 8.1762 8.1762 9.8923 9.8923 10.3889 10.3889 10.8768 10.8768 k = 0.3971 0.2284 0.9052 ( 3054 PWs) bands (ev): -19.9675 -19.9675 -6.8158 -6.8158 -4.9494 -4.9494 -4.8444 -4.8444 1.2444 1.2444 1.7090 1.7090 2.4321 2.4321 2.8898 2.8898 4.7301 4.7301 5.7431 5.7431 5.9938 5.9938 8.2577 8.2577 9.8599 9.8599 10.2731 10.2731 10.9487 10.9487 k = 0.4118 0.2368 0.8955 ( 3056 PWs) bands (ev): -19.9677 -19.9677 -6.8155 -6.8155 -4.9484 -4.9484 -4.8449 -4.8449 1.2469 1.2469 1.6549 1.6549 2.4486 2.4486 2.9635 2.9635 4.6987 4.6987 5.7381 5.7381 5.9960 5.9960 8.3365 8.3365 9.8297 9.8297 10.1611 10.1611 11.0273 11.0273 k = 0.4265 0.2453 0.8857 ( 3052 PWs) bands (ev): -19.9678 -19.9678 -6.8151 -6.8151 -4.9473 -4.9473 -4.8454 -4.8454 1.2512 1.2512 1.6014 1.6014 2.4642 2.4642 3.0379 3.0379 4.6689 4.6689 5.7353 5.7353 5.9974 5.9974 8.4096 8.4096 9.8019 9.8019 10.0571 10.0571 11.1118 11.1118 k = 0.4412 0.2538 0.8760 ( 3051 PWs) bands (ev): -19.9680 -19.9680 -6.8147 -6.8147 -4.9461 -4.9461 -4.8459 -4.8459 1.2573 1.2573 1.5482 1.5482 2.4788 2.4788 3.1125 3.1125 4.6417 4.6417 5.7349 5.7349 5.9979 5.9979 8.4736 8.4736 9.7763 9.7763 9.9651 9.9651 11.2017 11.2017 k = 0.4559 0.2622 0.8662 ( 3050 PWs) bands (ev): -19.9681 -19.9681 -6.8142 -6.8142 -4.9448 -4.9448 -4.8466 -4.8466 1.2653 1.2653 1.4955 1.4955 2.4924 2.4924 3.1870 3.1870 4.6178 4.6178 5.7369 5.7369 5.9973 5.9973 8.5249 8.5249 9.7527 9.7527 9.8894 9.8894 11.2958 11.2958 k = 0.4706 0.2707 0.8564 ( 3052 PWs) bands (ev): -19.9683 -19.9683 -6.8137 -6.8137 -4.9434 -4.9434 -4.8473 -4.8473 1.2751 1.2751 1.4431 1.4431 2.5047 2.5047 3.2608 3.2608 4.5979 4.5979 5.7414 5.7414 5.9954 5.9954 8.5596 8.5596 9.7313 9.7313 9.8341 9.8341 11.3915 11.3915 k = 0.4853 0.2791 0.8467 ( 3052 PWs) bands (ev): -19.9685 -19.9685 -6.8132 -6.8132 -4.9419 -4.9419 -4.8480 -4.8480 1.2864 1.2864 1.3913 1.3913 2.5159 2.5159 3.3333 3.3333 4.5827 4.5827 5.7483 5.7483 5.9919 5.9919 8.5748 8.5748 9.7132 9.7132 9.8013 9.8013 11.4814 11.4814 k = 0.5000 0.2876 0.8369 ( 3054 PWs) bands (ev): -19.9687 -19.9687 -6.8127 -6.8127 -4.9403 -4.9403 -4.8487 -4.8487 1.2969 1.2969 1.3426 1.3426 2.5259 2.5259 3.4042 3.4042 4.5728 4.5728 5.7577 5.7577 5.9868 5.9868 8.5699 8.5699 9.7002 9.7002 9.7906 9.7906 11.5429 11.5429 k = 0.5000 0.2876 0.8369 ( 3054 PWs) bands (ev): -19.9687 -19.9687 -6.8127 -6.8127 -4.9403 -4.9403 -4.8487 -4.8487 1.2969 1.2969 1.3426 1.3426 2.5259 2.5259 3.4042 3.4042 4.5728 4.5728 5.7577 5.7577 5.9868 5.9868 8.5699 8.5699 9.7002 9.7002 9.7906 9.7906 11.5429 11.5429 k = 0.5000 0.2876 0.8165 ( 3054 PWs) bands (ev): -19.9692 -19.9692 -6.8114 -6.8114 -4.9366 -4.9366 -4.8503 -4.8503 1.2414 1.2414 1.3225 1.3225 2.5468 2.5468 3.5518 3.5518 4.5561 4.5561 5.7811 5.7811 5.9762 5.9762 8.5388 8.5388 9.6766 9.6766 9.7862 9.7862 11.6131 11.6131 k = 0.5000 0.2876 0.7961 ( 3052 PWs) bands (ev): -19.9697 -19.9697 -6.8100 -6.8100 -4.9326 -4.9326 -4.8520 -4.8520 1.1483 1.1483 1.3442 1.3442 2.5701 2.5701 3.7026 3.7026 4.5358 4.5358 5.8072 5.8072 5.9700 5.9700 8.5068 8.5068 9.6496 9.6496 9.7719 9.7719 11.6852 11.6852 k = 0.5000 0.2876 0.7757 ( 3064 PWs) bands (ev): -19.9702 -19.9702 -6.8084 -6.8084 -4.9281 -4.9281 -4.8539 -4.8539 1.0572 1.0572 1.3679 1.3679 2.5957 2.5957 3.8565 3.8565 4.5118 4.5118 5.8360 5.8360 5.9692 5.9692 8.4746 8.4746 9.6199 9.6199 9.7460 9.7460 11.7510 11.7511 k = 0.5000 0.2876 0.7553 ( 3060 PWs) bands (ev): -19.9708 -19.9708 -6.8068 -6.8068 -4.9231 -4.9231 -4.8558 -4.8558 0.9687 0.9687 1.3927 1.3927 2.6238 2.6238 4.0133 4.0133 4.4843 4.4843 5.8675 5.8675 5.9747 5.9747 8.4425 8.4425 9.5874 9.5874 9.7084 9.7084 11.6869 11.6869 k = 0.5000 0.2876 0.7349 ( 3050 PWs) bands (ev): -19.9714 -19.9714 -6.8050 -6.8050 -4.9178 -4.9178 -4.8579 -4.8579 0.8829 0.8829 1.4182 1.4182 2.6543 2.6543 4.1728 4.1728 4.4536 4.4536 5.9017 5.9017 5.9869 5.9869 8.4110 8.4110 9.5521 9.5521 9.6602 9.6602 11.5193 11.5193 k = 0.5000 0.2876 0.7145 ( 3052 PWs) bands (ev): -19.9721 -19.9721 -6.8030 -6.8030 -4.9121 -4.9121 -4.8600 -4.8600 0.8000 0.8000 1.4438 1.4438 2.6872 2.6872 4.3351 4.3351 4.4205 4.4205 5.9386 5.9386 6.0060 6.0060 8.3806 8.3806 9.5132 9.5132 9.6034 9.6034 11.3480 11.3480 k = 0.5000 0.2876 0.6940 ( 3054 PWs) bands (ev): -19.9728 -19.9728 -6.8010 -6.8010 -4.9061 -4.9061 -4.8621 -4.8621 0.7199 0.7199 1.4692 1.4692 2.7224 2.7224 4.3853 4.3853 4.5003 4.5003 5.9781 5.9781 6.0322 6.0322 8.3517 8.3517 9.4693 9.4693 9.5411 9.5411 11.1775 11.1775 k = 0.5000 0.2876 0.6736 ( 3054 PWs) bands (ev): -19.9736 -19.9736 -6.7989 -6.7989 -4.8997 -4.8997 -4.8641 -4.8641 0.6426 0.6426 1.4939 1.4939 2.7601 2.7601 4.3496 4.3496 4.6678 4.6678 6.0204 6.0204 6.0653 6.0653 8.3244 8.3244 9.4176 9.4176 9.4773 9.4773 11.0100 11.0100 k = 0.5000 0.2876 0.6532 ( 3062 PWs) bands (ev): -19.9743 -19.9743 -6.7967 -6.7967 -4.8932 -4.8932 -4.8660 -4.8660 0.5682 0.5682 1.5172 1.5172 2.8001 2.8001 4.3141 4.3141 4.8378 4.8378 6.0653 6.0653 6.1050 6.1050 8.2993 8.2993 9.3553 9.3553 9.4158 9.4158 10.8475 10.8475 k = 0.5000 0.2876 0.6328 ( 3074 PWs) bands (ev): -19.9751 -19.9751 -6.7943 -6.7943 -4.8869 -4.8869 -4.8674 -4.8674 0.4965 0.4965 1.5388 1.5388 2.8426 2.8426 4.2800 4.2800 5.0101 5.0101 6.1129 6.1129 6.1509 6.1509 8.2765 8.2765 9.2839 9.2839 9.3555 9.3555 10.6921 10.6921 k = 0.5000 0.2876 0.6124 ( 3068 PWs) bands (ev): -19.9759 -19.9759 -6.7919 -6.7919 -4.8817 -4.8817 -4.8672 -4.8672 0.4277 0.4277 1.5579 1.5579 2.8874 2.8874 4.2483 4.2483 5.1847 5.1847 6.1631 6.1631 6.2027 6.2027 8.2563 8.2563 9.2079 9.2079 9.2919 9.2919 10.5458 10.5458 k = 0.5000 0.2876 0.5920 ( 3068 PWs) bands (ev): -19.9768 -19.9768 -6.7894 -6.7894 -4.8796 -4.8796 -4.8636 -4.8636 0.3616 0.3616 1.5741 1.5741 2.9346 2.9346 4.2201 4.2201 5.3614 5.3614 6.2160 6.2160 6.2598 6.2598 8.2391 8.2391 9.1302 9.1302 9.2213 9.2213 10.4109 10.4109 k = 0.5000 0.2876 0.5716 ( 3068 PWs) bands (ev): -19.9776 -19.9776 -6.7869 -6.7869 -4.8802 -4.8802 -4.8570 -4.8570 0.2983 0.2983 1.5868 1.5868 2.9842 2.9842 4.1966 4.1966 5.5400 5.5400 6.2716 6.2716 6.3217 6.3217 8.2250 8.2250 9.0527 9.0527 9.1413 9.1413 10.2895 10.2895 k = 0.5000 0.2876 0.5511 ( 3072 PWs) bands (ev): -19.9785 -19.9785 -6.7843 -6.7843 -4.8818 -4.8818 -4.8491 -4.8491 0.2377 0.2377 1.5955 1.5955 3.0362 3.0362 4.1786 4.1786 5.7203 5.7203 6.3297 6.3297 6.3879 6.3879 8.2144 8.2144 8.9764 8.9764 9.0502 9.0502 10.1834 10.1834 k = 0.5000 0.2876 0.5307 ( 3064 PWs) bands (ev): -19.9794 -19.9794 -6.7817 -6.7817 -4.8838 -4.8838 -4.8404 -4.8404 0.1798 0.1798 1.5999 1.5999 3.0905 3.0905 4.1669 4.1669 5.9020 5.9020 6.3905 6.3905 6.4577 6.4577 8.2075 8.2075 8.9014 8.9014 8.9483 8.9483 10.0933 10.0933 k = 0.5000 0.2876 0.5103 ( 3066 PWs) bands (ev): -19.9803 -19.9803 -6.7790 -6.7790 -4.8859 -4.8859 -4.8314 -4.8314 0.1246 0.1246 1.5996 1.5996 3.1472 3.1472 4.1623 4.1623 6.0849 6.0849 6.4539 6.4539 6.5305 6.5305 8.2048 8.2048 8.8198 8.8198 8.8446 8.8446 10.0190 10.0190 k = 0.5000 0.2876 0.4899 ( 3070 PWs) bands (ev): -19.9812 -19.9812 -6.7763 -6.7763 -4.8880 -4.8880 -4.8220 -4.8220 0.0719 0.0719 1.5945 1.5945 3.2063 3.2063 4.1650 4.1650 6.2685 6.2685 6.5199 6.5199 6.6054 6.6054 8.2067 8.2067 8.7027 8.7027 8.7699 8.7699 9.9594 9.9594 k = 0.5000 0.2876 0.4695 ( 3078 PWs) bands (ev): -19.9821 -19.9821 -6.7736 -6.7736 -4.8900 -4.8900 -4.8124 -4.8124 0.0219 0.0219 1.5846 1.5846 3.2677 3.2677 4.1756 4.1756 6.4521 6.4521 6.5885 6.5885 6.6817 6.6817 8.2137 8.2137 8.5705 8.5705 8.7061 8.7061 9.9128 9.9128 k = 0.5000 0.2876 0.4491 ( 3074 PWs) bands (ev): -19.9830 -19.9830 -6.7709 -6.7709 -4.8920 -4.8920 -4.8026 -4.8026 -0.0256 -0.0256 1.5701 1.5701 3.3315 3.3315 4.1939 4.1939 6.6349 6.6349 6.6597 6.6597 6.7582 6.7582 8.2264 8.2264 8.4313 8.4313 8.6476 8.6476 9.8774 9.8774 k = 0.5000 0.2876 0.4287 ( 3074 PWs) bands (ev): -19.9838 -19.9838 -6.7682 -6.7682 -4.8940 -4.8940 -4.7927 -4.7927 -0.0706 -0.0706 1.5512 1.5512 3.3977 3.3977 4.2201 4.2201 6.7331 6.7331 6.8156 6.8156 6.8347 6.8347 8.2446 8.2446 8.2886 8.2886 8.5943 8.5943 9.8516 9.8516 k = 0.5000 0.2876 0.4083 ( 3074 PWs) bands (ev): -19.9847 -19.9847 -6.7656 -6.7656 -4.8958 -4.8958 -4.7827 -4.7827 -0.1131 -0.1131 1.5283 1.5283 3.4662 3.4662 4.2539 4.2539 6.8092 6.8092 6.9072 6.9072 6.9945 6.9945 8.1383 8.1383 8.2754 8.2754 8.5461 8.5461 9.8339 9.8339 k = 0.5000 0.2876 0.3878 ( 3070 PWs) bands (ev): -19.9855 -19.9855 -6.7630 -6.7630 -4.8976 -4.8976 -4.7726 -4.7726 -0.1532 -0.1532 1.5019 1.5019 3.5371 3.5371 4.2948 4.2948 6.8878 6.8878 6.9773 6.9773 7.1668 7.1668 7.9892 7.9892 8.3131 8.3131 8.5030 8.5030 9.8230 9.8230 k = 0.5000 0.2876 0.3674 ( 3070 PWs) bands (ev): -19.9864 -19.9864 -6.7604 -6.7604 -4.8992 -4.8992 -4.7626 -4.7626 -0.1909 -0.1909 1.4725 1.4725 3.6104 3.6104 4.3426 4.3426 6.9687 6.9687 7.0423 7.0423 7.3309 7.3309 7.8387 7.8387 8.3629 8.3629 8.4649 8.4649 9.8175 9.8175 k = 0.5000 0.2876 0.3470 ( 3074 PWs) bands (ev): -19.9872 -19.9872 -6.7580 -6.7580 -4.9008 -4.9008 -4.7527 -4.7527 -0.2262 -0.2262 1.4409 1.4409 3.6861 3.6861 4.3966 4.3966 7.0520 7.0520 7.1008 7.1008 7.4832 7.4832 7.6879 7.6879 8.4098 8.4098 8.4483 8.4483 9.8129 9.8129 k = 0.5000 0.2876 0.3266 ( 3086 PWs) bands (ev): -19.9880 -19.9880 -6.7556 -6.7556 -4.9022 -4.9022 -4.7429 -4.7429 -0.2593 -0.2593 1.4075 1.4075 3.7641 3.7641 4.4563 4.4563 7.1374 7.1374 7.1518 7.1518 7.5375 7.5375 7.6201 7.6201 8.3838 8.3838 8.5237 8.5237 9.7730 9.7730 k = 0.5000 0.2876 0.3062 ( 3086 PWs) bands (ev): -19.9887 -19.9887 -6.7533 -6.7533 -4.9035 -4.9035 -4.7333 -4.7333 -0.2901 -0.2901 1.3730 1.3730 3.8445 3.8445 4.5211 4.5211 7.1938 7.1938 7.2254 7.2254 7.3880 7.3880 7.7392 7.7392 8.3439 8.3439 8.6305 8.6305 9.7038 9.7038 k = 0.5000 0.2876 0.2858 ( 3078 PWs) bands (ev): -19.9895 -19.9895 -6.7511 -6.7511 -4.9047 -4.9047 -4.7239 -4.7239 -0.3187 -0.3187 1.3380 1.3380 3.9273 3.9273 4.5904 4.5904 7.2243 7.2243 7.2416 7.2416 7.3162 7.3162 7.8402 7.8402 8.2959 8.2959 8.7587 8.7587 9.6558 9.6558 k = 0.5000 0.2876 0.2654 ( 3086 PWs) bands (ev): -19.9902 -19.9902 -6.7490 -6.7490 -4.9058 -4.9058 -4.7148 -4.7148 -0.3451 -0.3451 1.3031 1.3031 4.0125 4.0125 4.6634 4.6634 7.0911 7.0911 7.2534 7.2534 7.4076 7.4076 7.9253 7.9253 8.2372 8.2372 8.9040 8.9040 9.6369 9.6369 k = 0.5000 0.2876 0.2450 ( 3090 PWs) bands (ev): -19.9908 -19.9908 -6.7470 -6.7470 -4.9068 -4.9068 -4.7061 -4.7061 -0.3694 -0.3694 1.2687 1.2687 4.1001 4.1001 4.7395 4.7395 6.9457 6.9457 7.2708 7.2708 7.5013 7.5013 7.9980 7.9980 8.1669 8.1669 9.0606 9.0606 9.6484 9.6484 k = 0.5000 0.2876 0.2245 ( 3088 PWs) bands (ev): -19.9914 -19.9914 -6.7451 -6.7451 -4.9077 -4.9077 -4.6978 -4.6978 -0.3916 -0.3916 1.2354 1.2354 4.1901 4.1901 4.8179 4.8179 6.8020 6.8020 7.2819 7.2819 7.5966 7.5966 8.0609 8.0609 8.0867 8.0867 9.2209 9.2209 9.6887 9.6887 k = 0.5000 0.2876 0.2041 ( 3088 PWs) bands (ev): -19.9920 -19.9920 -6.7434 -6.7434 -4.9085 -4.9085 -4.6900 -4.6900 -0.4117 -0.4117 1.2036 1.2036 4.2823 4.2823 4.8978 4.8978 6.6602 6.6602 7.2878 7.2878 7.6933 7.6933 7.9955 7.9955 8.1200 8.1200 9.3750 9.3750 9.7545 9.7545 k = 0.5000 0.2876 0.1837 ( 3092 PWs) bands (ev): -19.9925 -19.9925 -6.7418 -6.7418 -4.9092 -4.9092 -4.6827 -4.6827 -0.4298 -0.4298 1.1736 1.1736 4.3769 4.3769 4.9782 4.9782 6.5206 6.5206 7.2896 7.2896 7.7905 7.7905 7.9009 7.9009 8.1733 8.1733 9.5078 9.5078 9.8416 9.8417 k = 0.5000 0.2876 0.1633 ( 3088 PWs) bands (ev): -19.9930 -19.9930 -6.7404 -6.7404 -4.9098 -4.9098 -4.6761 -4.6761 -0.4459 -0.4459 1.1459 1.1459 4.4738 4.4738 5.0581 5.0581 6.3832 6.3832 7.2887 7.2887 7.8020 7.8020 7.8903 7.8903 8.2233 8.2233 9.5987 9.5987 9.9454 9.9454 k = 0.5000 0.2876 0.1429 ( 3080 PWs) bands (ev): -19.9934 -19.9934 -6.7391 -6.7391 -4.9103 -4.9103 -4.6701 -4.6701 -0.4601 -0.4601 1.1207 1.1207 4.5729 4.5729 5.1362 5.1362 6.2482 6.2482 7.2858 7.2858 7.7061 7.7061 7.9875 7.9875 8.2706 8.2706 9.6354 9.6354 10.0456 10.0456 k = 0.5000 0.2876 0.1225 ( 3088 PWs) bands (ev): -19.9938 -19.9938 -6.7380 -6.7380 -4.9107 -4.9107 -4.6647 -4.6647 -0.4723 -0.4723 1.0983 1.0983 4.6742 4.6742 5.2108 5.2108 6.1159 6.1159 7.2819 7.2819 7.6135 7.6135 8.0839 8.0839 8.3150 8.3150 9.6291 9.6291 9.9582 9.9582 k = 0.5000 0.2876 0.1021 ( 3078 PWs) bands (ev): -19.9941 -19.9941 -6.7371 -6.7371 -4.9111 -4.9111 -4.6602 -4.6602 -0.4825 -0.4825 1.0790 1.0790 4.7773 4.7773 5.2802 5.2802 5.9863 5.9863 7.2776 7.2776 7.5276 7.5276 8.1773 8.1773 8.3562 8.3562 9.6002 9.6002 9.8395 9.8395 k = 0.5000 0.2876 0.0817 ( 3082 PWs) bands (ev): -19.9943 -19.9943 -6.7363 -6.7363 -4.9114 -4.9114 -4.6563 -4.6563 -0.4909 -0.4909 1.0629 1.0629 4.8819 4.8819 5.3421 5.3421 5.8602 5.8602 7.2734 7.2734 7.4512 7.4512 8.2651 8.2651 8.3931 8.3931 9.5639 9.5639 9.7306 9.7306 k = 0.5000 0.2876 0.0612 ( 3080 PWs) bands (ev): -19.9945 -19.9945 -6.7357 -6.7357 -4.9116 -4.9116 -4.6534 -4.6534 -0.4974 -0.4974 1.0503 1.0503 4.9872 4.9872 5.3939 5.3939 5.7383 5.7383 7.2696 7.2696 7.3876 7.3876 8.3434 8.3434 8.4248 8.4248 9.5287 9.5287 9.6353 9.6353 k = 0.5000 0.2876 0.0408 ( 3072 PWs) bands (ev): -19.9947 -19.9947 -6.7353 -6.7353 -4.9117 -4.9117 -4.6512 -4.6512 -0.5021 -0.5021 1.0411 1.0411 5.0909 5.0909 5.4326 5.4326 5.6237 5.6237 7.2665 7.2665 7.3396 7.3396 8.4060 8.4060 8.4505 8.4505 9.5002 9.5002 9.5590 9.5590 k = 0.5000 0.2876 0.0204 ( 3072 PWs) bands (ev): -19.9948 -19.9948 -6.7350 -6.7350 -4.9118 -4.9118 -4.6499 -4.6499 -0.5048 -0.5048 1.0356 1.0356 5.1847 5.1847 5.4523 5.4523 5.5279 5.5279 7.2641 7.2641 7.3100 7.3100 8.4439 8.4439 8.4709 8.4709 9.4817 9.4817 9.5087 9.5087 k = 0.5000 0.2876 0.0000 ( 3060 PWs) bands (ev): -19.9948 -19.9948 -6.7349 -6.7349 -4.9119 -4.9119 -4.6495 -4.6495 -0.5058 -0.5058 1.0338 1.0338 5.2329 5.2329 5.4446 5.4446 5.4936 5.4936 7.2631 7.2631 7.3001 7.3001 8.4548 8.4548 8.4807 8.4807 9.4752 9.4752 9.4910 9.4910 k = 0.0000 0.0000 1.0028 ( 3068 PWs) bands (ev): -19.9669 -19.9669 -6.8176 -6.8176 -4.9544 -4.9544 -4.8422 -4.8422 1.2134 1.2134 2.0770 2.0770 2.4302 2.4302 2.4853 2.4853 4.6197 4.6197 5.6672 5.6672 6.0837 6.0837 8.7169 8.7169 9.6737 9.6737 9.8217 9.8217 11.2336 11.2336 k = 0.0167 0.0096 1.0028 ( 3066 PWs) bands (ev): -19.9669 -19.9669 -6.8176 -6.8176 -4.9544 -4.9544 -4.8422 -4.8422 1.2140 1.2140 2.0779 2.0779 2.4290 2.4290 2.4835 2.4835 4.6231 4.6231 5.6685 5.6685 6.0829 6.0829 8.6950 8.6950 9.6976 9.6976 9.8252 9.8252 11.2248 11.2248 k = 0.0333 0.0192 1.0028 ( 3066 PWs) bands (ev): -19.9669 -19.9669 -6.8176 -6.8176 -4.9543 -4.9543 -4.8422 -4.8422 1.2156 1.2156 2.0805 2.0805 2.4256 2.4256 2.4781 2.4781 4.6331 4.6331 5.6724 5.6724 6.0804 6.0804 8.6354 8.6354 9.7591 9.7591 9.8397 9.8397 11.1992 11.1992 k = 0.0500 0.0288 1.0028 ( 3046 PWs) bands (ev): -19.9669 -19.9669 -6.8176 -6.8176 -4.9543 -4.9543 -4.8423 -4.8423 1.2182 1.2182 2.0848 2.0848 2.4200 2.4200 2.4694 2.4694 4.6493 4.6493 5.6788 5.6788 6.0762 6.0762 8.5510 8.5510 9.8154 9.8154 9.8951 9.8951 11.1587 11.1587 k = 0.0667 0.0383 1.0028 ( 3048 PWs) bands (ev): -19.9669 -19.9669 -6.8176 -6.8176 -4.9543 -4.9543 -4.8423 -4.8423 1.2218 1.2218 2.0909 2.0909 2.4122 2.4122 2.4578 2.4578 4.6712 4.6712 5.6877 5.6877 6.0705 6.0705 8.4533 8.4533 9.8411 9.8411 10.0054 10.0054 11.1060 11.1060 k = 0.0833 0.0479 1.0028 ( 3048 PWs) bands (ev): -19.9669 -19.9669 -6.8176 -6.8176 -4.9542 -4.9542 -4.8424 -4.8424 1.2261 1.2261 2.0986 2.0986 2.4026 2.4026 2.4438 2.4438 4.6977 4.6977 5.6987 5.6987 6.0631 6.0631 8.3500 8.3500 9.8632 9.8632 10.1354 10.1354 11.0439 11.0439 k = 0.1000 0.0575 1.0028 ( 3048 PWs) bands (ev): -19.9669 -19.9669 -6.8176 -6.8176 -4.9542 -4.9542 -4.8424 -4.8424 1.2311 1.2311 2.1078 2.1078 2.3913 2.3913 2.4280 2.4280 4.7280 4.7280 5.7118 5.7118 6.0542 6.0542 8.2464 8.2464 9.8880 9.8880 10.2734 10.2734 10.9752 10.9752 k = 0.1167 0.0671 1.0028 ( 3050 PWs) bands (ev): -19.9669 -19.9669 -6.8176 -6.8176 -4.9542 -4.9542 -4.8425 -4.8425 1.2365 1.2365 2.1186 2.1186 2.3787 2.3787 2.4108 2.4108 4.7607 4.7607 5.7267 5.7267 6.0439 6.0439 8.1459 8.1459 9.9165 9.9165 10.4142 10.4142 10.9027 10.9027 k = 0.1333 0.0767 1.0028 ( 3054 PWs) bands (ev): -19.9669 -19.9669 -6.8176 -6.8176 -4.9541 -4.9541 -4.8425 -4.8425 1.2421 1.2421 2.1308 2.1308 2.3653 2.3653 2.3928 2.3928 4.7946 4.7946 5.7430 5.7430 6.0322 6.0322 8.0511 8.0511 9.9490 9.9490 10.5529 10.5529 10.8294 10.8294 k = 0.1500 0.0863 1.0028 ( 3060 PWs) bands (ev): -19.9669 -19.9669 -6.8176 -6.8176 -4.9541 -4.9541 -4.8426 -4.8426 1.2477 1.2477 2.1442 2.1442 2.3513 2.3513 2.3745 2.3745 4.8283 4.8283 5.7605 5.7605 6.0193 6.0193 7.9641 7.9641 9.9857 9.9857 10.6729 10.6729 10.7706 10.7706 k = 0.1667 0.0959 1.0028 ( 3052 PWs) bands (ev): -19.9669 -19.9669 -6.8176 -6.8176 -4.9540 -4.9540 -4.8427 -4.8427 1.2531 1.2531 2.1589 2.1589 2.3372 2.3372 2.3565 2.3565 4.8602 4.8602 5.7786 5.7786 6.0055 6.0055 7.8868 7.8868 10.0263 10.0263 10.6581 10.6581 10.8398 10.8398 k = 0.1833 0.1055 1.0028 ( 3052 PWs) bands (ev): -19.9669 -19.9669 -6.8176 -6.8176 -4.9540 -4.9540 -4.8427 -4.8427 1.2579 1.2579 2.1745 2.1745 2.3227 2.3227 2.3401 2.3401 4.8889 4.8889 5.7969 5.7969 5.9911 5.9911 7.8209 7.8209 10.0708 10.0708 10.5885 10.5885 10.9541 10.9541 k = 0.2000 0.1150 1.0028 ( 3066 PWs) bands (ev): -19.9669 -19.9669 -6.8176 -6.8176 -4.9540 -4.9540 -4.8428 -4.8428 1.2619 1.2619 2.1907 2.1907 2.3069 2.3069 2.3269 2.3269 4.9129 4.9129 5.8145 5.8145 5.9766 5.9766 7.7678 7.7678 10.1186 10.1186 10.5177 10.5177 11.0559 11.0559 k = 0.2167 0.1246 1.0028 ( 3058 PWs) bands (ev): -19.9669 -19.9669 -6.8176 -6.8176 -4.9539 -4.9539 -4.8428 -4.8428 1.2650 1.2650 2.2072 2.2072 2.2902 2.2902 2.3178 2.3178 4.9311 4.9311 5.8302 5.8302 5.9634 5.9634 7.7288 7.7288 10.1687 10.1687 10.4504 10.4504 11.1360 11.1360 k = 0.2333 0.1342 1.0028 ( 3052 PWs) bands (ev): -19.9669 -19.9669 -6.8176 -6.8176 -4.9539 -4.9539 -4.8428 -4.8428 1.2669 1.2669 2.2221 2.2221 2.2748 2.2748 2.3125 2.3125 4.9424 4.9424 5.8419 5.8419 5.9532 5.9532 7.7050 7.7050 10.2166 10.2166 10.3919 10.3919 11.1877 11.1877 k = 0.2500 0.1438 1.0028 ( 3052 PWs) bands (ev): -19.9669 -19.9669 -6.8176 -6.8176 -4.9539 -4.9539 -4.8428 -4.8428 1.2675 1.2675 2.2293 2.2293 2.2675 2.2675 2.3108 2.3108 4.9462 4.9462 5.8465 5.8465 5.9492 5.9492 7.6970 7.6970 10.2427 10.2427 10.3622 10.3622 11.2056 11.2056 Writing output data file BaAl4.save init_run : 0.23s CPU 0.39s WALL ( 1 calls) electrons : 107.19s CPU 108.77s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 107.19s CPU 108.76s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.07s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.03s WALL ( 321 calls) cegterg : 96.94s CPU 98.18s WALL ( 503 calls) Called by sum_band: Called by *egterg: h_psi : 65.85s CPU 66.73s WALL ( 8699 calls) s_psi : 4.06s CPU 4.21s WALL ( 8699 calls) g_psi : 0.16s CPU 0.11s WALL ( 7875 calls) cdiaghg : 27.57s CPU 28.08s WALL ( 8196 calls) cegterg:over : 2.33s CPU 2.32s WALL ( 7875 calls) cegterg:upda : 1.93s CPU 1.91s WALL ( 7875 calls) cegterg:last : 1.03s CPU 1.07s WALL ( 1400 calls) cdiaghg:chol : 1.46s CPU 1.58s WALL ( 8196 calls) cdiaghg:inve : 0.64s CPU 0.66s WALL ( 8196 calls) cdiaghg:para : 1.68s CPU 1.70s WALL ( 16392 calls) Called by h_psi: h_psi:vloc : 57.46s CPU 58.30s WALL ( 8699 calls) h_psi:vnl : 8.30s CPU 8.35s WALL ( 8699 calls) add_vuspsi : 4.48s CPU 4.55s WALL ( 8699 calls) General routines calbec : 3.79s CPU 3.77s WALL ( 8699 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 54.08s CPU 54.95s WALL ( 515544 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.09s CPU 0.11s WALL ( 642 calls) Parallel routines fft_scatter : 18.68s CPU 19.01s WALL ( 515567 calls) PWSCF : 1m56.55s CPU 2m11.49s WALL This run was terminated on: 18:37:18 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=