Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:17:54 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: ./BaGe.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 46 36 10 1098 760 124 Max 47 37 12 1100 776 125 Sum 1665 1303 395 39587 27661 4495 bravais-lattice index = 14 lattice parameter (alat) = 12.2536 a.u. unit-cell volume = 875.9997 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 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)= 12.253551 celldm(2)= 1.000000 celldm(3)= 0.662986 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.695891 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.695891 0.718148 0.000000 ) a(3) = ( 0.000000 0.000000 0.662986 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.969008 -0.000000 ) b(2) = ( 0.000000 1.392471 -0.000000 ) b(3) = ( 0.000000 0.000000 1.508328 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Ba 10.00 137.32700 Ba( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3314930 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3314930 ) 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= 370 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027027 k( 2) = ( 0.0079684 0.0188172 -0.0000000), wk = 0.0027027 k( 3) = ( 0.0159368 0.0376343 -0.0000000), wk = 0.0027027 k( 4) = ( 0.0239052 0.0564515 -0.0000000), wk = 0.0027027 k( 5) = ( 0.0318736 0.0752687 -0.0000000), wk = 0.0027027 k( 6) = ( 0.0398419 0.0940859 -0.0000000), wk = 0.0027027 k( 7) = ( 0.0478103 0.1129031 -0.0000000), wk = 0.0027027 k( 8) = ( 0.0557787 0.1317203 -0.0000000), wk = 0.0027027 k( 9) = ( 0.0637471 0.1505374 -0.0000000), wk = 0.0027027 k( 10) = ( 0.0717155 0.1693546 -0.0000000), wk = 0.0027027 k( 11) = ( 0.0796839 0.1881718 -0.0000000), wk = 0.0027027 k( 12) = ( 0.0876523 0.2069890 -0.0000000), wk = 0.0027027 k( 13) = ( 0.0956206 0.2258061 -0.0000000), wk = 0.0027027 k( 14) = ( 0.1035890 0.2446233 -0.0000000), wk = 0.0027027 k( 15) = ( 0.1115574 0.2634405 -0.0000000), wk = 0.0027027 k( 16) = ( 0.1195258 0.2822577 -0.0000000), wk = 0.0027027 k( 17) = ( 0.1274942 0.3010749 -0.0000000), wk = 0.0027027 k( 18) = ( 0.1354626 0.3198921 -0.0000000), wk = 0.0027027 k( 19) = ( 0.1434310 0.3387092 -0.0000000), wk = 0.0027027 k( 20) = ( 0.1513993 0.3575264 -0.0000000), wk = 0.0027027 k( 21) = ( 0.1593677 0.3763436 -0.0000000), wk = 0.0027027 k( 22) = ( 0.1673361 0.3951608 -0.0000000), wk = 0.0027027 k( 23) = ( 0.1753045 0.4139779 -0.0000000), wk = 0.0027027 k( 24) = ( 0.1832729 0.4327951 -0.0000000), wk = 0.0027027 k( 25) = ( 0.1912413 0.4516123 -0.0000000), wk = 0.0027027 k( 26) = ( 0.1992097 0.4704295 -0.0000000), wk = 0.0027027 k( 27) = ( 0.2071781 0.4892467 -0.0000000), wk = 0.0027027 k( 28) = ( 0.2151464 0.5080639 -0.0000000), wk = 0.0027027 k( 29) = ( 0.2231148 0.5268810 -0.0000000), wk = 0.0027027 k( 30) = ( 0.2310832 0.5456982 -0.0000000), wk = 0.0027027 k( 31) = ( 0.2390516 0.5645154 -0.0000000), wk = 0.0027027 k( 32) = ( 0.2470200 0.5833326 -0.0000000), wk = 0.0027027 k( 33) = ( 0.2549884 0.6021497 -0.0000000), wk = 0.0027027 k( 34) = ( 0.2629568 0.6209669 -0.0000000), wk = 0.0027027 k( 35) = ( 0.2709252 0.6397841 -0.0000000), wk = 0.0027027 k( 36) = ( 0.2788935 0.6586013 -0.0000000), wk = 0.0027027 k( 37) = ( 0.2868619 0.6774185 -0.0000000), wk = 0.0027027 k( 38) = ( 0.2948303 0.6962356 -0.0000000), wk = 0.0027027 k( 39) = ( 0.2948303 0.6962356 -0.0000000), wk = 0.0027027 k( 40) = ( 0.2751750 0.6962356 -0.0000000), wk = 0.0027027 k( 41) = ( 0.2555196 0.6962356 -0.0000000), wk = 0.0027027 k( 42) = ( 0.2358642 0.6962356 -0.0000000), wk = 0.0027027 k( 43) = ( 0.2162089 0.6962356 -0.0000000), wk = 0.0027027 k( 44) = ( 0.1965535 0.6962356 -0.0000000), wk = 0.0027027 k( 45) = ( 0.1768982 0.6962356 -0.0000000), wk = 0.0027027 k( 46) = ( 0.1572428 0.6962356 -0.0000000), wk = 0.0027027 k( 47) = ( 0.1375875 0.6962356 -0.0000000), wk = 0.0027027 k( 48) = ( 0.1179321 0.6962356 -0.0000000), wk = 0.0027027 k( 49) = ( 0.0982768 0.6962356 -0.0000000), wk = 0.0027027 k( 50) = ( 0.0786214 0.6962356 -0.0000000), wk = 0.0027027 k( 51) = ( 0.0589661 0.6962356 -0.0000000), wk = 0.0027027 k( 52) = ( 0.0393107 0.6962356 -0.0000000), wk = 0.0027027 k( 53) = ( 0.0196553 0.6962356 -0.0000000), wk = 0.0027027 k( 54) = ( 0.0000000 0.6962356 -0.0000000), wk = 0.0027027 k( 55) = ( 0.0000000 0.6962356 -0.0000000), wk = 0.0027027 k( 56) = ( 0.0000000 0.6962356 0.0203828), wk = 0.0027027 k( 57) = ( 0.0000000 0.6962356 0.0407656), wk = 0.0027027 k( 58) = ( 0.0000000 0.6962356 0.0611484), wk = 0.0027027 k( 59) = ( 0.0000000 0.6962356 0.0815312), wk = 0.0027027 k( 60) = ( 0.0000000 0.6962356 0.1019140), wk = 0.0027027 k( 61) = ( 0.0000000 0.6962356 0.1222968), wk = 0.0027027 k( 62) = ( 0.0000000 0.6962356 0.1426796), wk = 0.0027027 k( 63) = ( 0.0000000 0.6962356 0.1630625), wk = 0.0027027 k( 64) = ( 0.0000000 0.6962356 0.1834453), wk = 0.0027027 k( 65) = ( 0.0000000 0.6962356 0.2038281), wk = 0.0027027 k( 66) = ( 0.0000000 0.6962356 0.2242109), wk = 0.0027027 k( 67) = ( 0.0000000 0.6962356 0.2445937), wk = 0.0027027 k( 68) = ( 0.0000000 0.6962356 0.2649765), wk = 0.0027027 k( 69) = ( 0.0000000 0.6962356 0.2853593), wk = 0.0027027 k( 70) = ( 0.0000000 0.6962356 0.3057421), wk = 0.0027027 k( 71) = ( 0.0000000 0.6962356 0.3261249), wk = 0.0027027 k( 72) = ( 0.0000000 0.6962356 0.3465077), wk = 0.0027027 k( 73) = ( 0.0000000 0.6962356 0.3668905), wk = 0.0027027 k( 74) = ( 0.0000000 0.6962356 0.3872733), wk = 0.0027027 k( 75) = ( 0.0000000 0.6962356 0.4076561), wk = 0.0027027 k( 76) = ( 0.0000000 0.6962356 0.4280389), wk = 0.0027027 k( 77) = ( 0.0000000 0.6962356 0.4484217), wk = 0.0027027 k( 78) = ( 0.0000000 0.6962356 0.4688045), wk = 0.0027027 k( 79) = ( 0.0000000 0.6962356 0.4891873), wk = 0.0027027 k( 80) = ( 0.0000000 0.6962356 0.5095702), wk = 0.0027027 k( 81) = ( 0.0000000 0.6962356 0.5299530), wk = 0.0027027 k( 82) = ( 0.0000000 0.6962356 0.5503358), wk = 0.0027027 k( 83) = ( 0.0000000 0.6962356 0.5707186), wk = 0.0027027 k( 84) = ( 0.0000000 0.6962356 0.5911014), wk = 0.0027027 k( 85) = ( 0.0000000 0.6962356 0.6114842), wk = 0.0027027 k( 86) = ( 0.0000000 0.6962356 0.6318670), wk = 0.0027027 k( 87) = ( 0.0000000 0.6962356 0.6522498), wk = 0.0027027 k( 88) = ( 0.0000000 0.6962356 0.6726326), wk = 0.0027027 k( 89) = ( 0.0000000 0.6962356 0.6930154), wk = 0.0027027 k( 90) = ( 0.0000000 0.6962356 0.7133982), wk = 0.0027027 k( 91) = ( 0.0000000 0.6962356 0.7337810), wk = 0.0027027 k( 92) = ( 0.0000000 0.6962356 0.7541638), wk = 0.0027027 k( 93) = ( 0.0000000 0.6962356 0.7541638), wk = 0.0027027 k( 94) = ( 0.0196553 0.6962356 0.7541638), wk = 0.0027027 k( 95) = ( 0.0393107 0.6962356 0.7541638), wk = 0.0027027 k( 96) = ( 0.0589661 0.6962356 0.7541638), wk = 0.0027027 k( 97) = ( 0.0786214 0.6962356 0.7541638), wk = 0.0027027 k( 98) = ( 0.0982768 0.6962356 0.7541638), wk = 0.0027027 k( 99) = ( 0.1179321 0.6962356 0.7541638), wk = 0.0027027 k( 100) = ( 0.1375875 0.6962356 0.7541638), wk = 0.0027027 k( 101) = ( 0.1572428 0.6962356 0.7541638), wk = 0.0027027 k( 102) = ( 0.1768982 0.6962356 0.7541638), wk = 0.0027027 k( 103) = ( 0.1965535 0.6962356 0.7541638), wk = 0.0027027 k( 104) = ( 0.2162089 0.6962356 0.7541638), wk = 0.0027027 k( 105) = ( 0.2358642 0.6962356 0.7541638), wk = 0.0027027 k( 106) = ( 0.2555196 0.6962356 0.7541638), wk = 0.0027027 k( 107) = ( 0.2751750 0.6962356 0.7541638), wk = 0.0027027 k( 108) = ( 0.2948303 0.6962356 0.7541638), wk = 0.0027027 k( 109) = ( 0.2948303 0.6962356 0.7541638), wk = 0.0027027 k( 110) = ( 0.2868619 0.6774185 0.7541638), wk = 0.0027027 k( 111) = ( 0.2788935 0.6586013 0.7541638), wk = 0.0027027 k( 112) = ( 0.2709252 0.6397841 0.7541638), wk = 0.0027027 k( 113) = ( 0.2629568 0.6209669 0.7541638), wk = 0.0027027 k( 114) = ( 0.2549884 0.6021497 0.7541638), wk = 0.0027027 k( 115) = ( 0.2470200 0.5833326 0.7541638), wk = 0.0027027 k( 116) = ( 0.2390516 0.5645154 0.7541638), wk = 0.0027027 k( 117) = ( 0.2310832 0.5456982 0.7541638), wk = 0.0027027 k( 118) = ( 0.2231148 0.5268810 0.7541638), wk = 0.0027027 k( 119) = ( 0.2151464 0.5080639 0.7541638), wk = 0.0027027 k( 120) = ( 0.2071781 0.4892467 0.7541638), wk = 0.0027027 k( 121) = ( 0.1992097 0.4704295 0.7541638), wk = 0.0027027 k( 122) = ( 0.1912413 0.4516123 0.7541638), wk = 0.0027027 k( 123) = ( 0.1832729 0.4327951 0.7541638), wk = 0.0027027 k( 124) = ( 0.1753045 0.4139779 0.7541638), wk = 0.0027027 k( 125) = ( 0.1673361 0.3951608 0.7541638), wk = 0.0027027 k( 126) = ( 0.1593677 0.3763436 0.7541638), wk = 0.0027027 k( 127) = ( 0.1513993 0.3575264 0.7541638), wk = 0.0027027 k( 128) = ( 0.1434310 0.3387092 0.7541638), wk = 0.0027027 k( 129) = ( 0.1354626 0.3198921 0.7541638), wk = 0.0027027 k( 130) = ( 0.1274942 0.3010749 0.7541638), wk = 0.0027027 k( 131) = ( 0.1195258 0.2822577 0.7541638), wk = 0.0027027 k( 132) = ( 0.1115574 0.2634405 0.7541638), wk = 0.0027027 k( 133) = ( 0.1035890 0.2446233 0.7541638), wk = 0.0027027 k( 134) = ( 0.0956206 0.2258061 0.7541638), wk = 0.0027027 k( 135) = ( 0.0876523 0.2069890 0.7541638), wk = 0.0027027 k( 136) = ( 0.0796839 0.1881718 0.7541638), wk = 0.0027027 k( 137) = ( 0.0717155 0.1693546 0.7541638), wk = 0.0027027 k( 138) = ( 0.0637471 0.1505374 0.7541638), wk = 0.0027027 k( 139) = ( 0.0557787 0.1317203 0.7541638), wk = 0.0027027 k( 140) = ( 0.0478103 0.1129031 0.7541638), wk = 0.0027027 k( 141) = ( 0.0398419 0.0940859 0.7541638), wk = 0.0027027 k( 142) = ( 0.0318736 0.0752687 0.7541638), wk = 0.0027027 k( 143) = ( 0.0239052 0.0564515 0.7541638), wk = 0.0027027 k( 144) = ( 0.0159368 0.0376343 0.7541638), wk = 0.0027027 k( 145) = ( 0.0079684 0.0188172 0.7541638), wk = 0.0027027 k( 146) = ( 0.0000000 0.0000000 0.7541638), wk = 0.0027027 k( 147) = ( 0.0000000 0.0000000 0.7541638), wk = 0.0027027 k( 148) = ( 0.0000000 0.0000000 0.7337810), wk = 0.0027027 k( 149) = ( 0.0000000 0.0000000 0.7133982), wk = 0.0027027 k( 150) = ( 0.0000000 0.0000000 0.6930154), wk = 0.0027027 k( 151) = ( 0.0000000 0.0000000 0.6726326), wk = 0.0027027 k( 152) = ( 0.0000000 0.0000000 0.6522498), wk = 0.0027027 k( 153) = ( 0.0000000 0.0000000 0.6318670), wk = 0.0027027 k( 154) = ( 0.0000000 0.0000000 0.6114842), wk = 0.0027027 k( 155) = ( 0.0000000 0.0000000 0.5911014), wk = 0.0027027 k( 156) = ( 0.0000000 0.0000000 0.5707186), wk = 0.0027027 k( 157) = ( 0.0000000 0.0000000 0.5503358), wk = 0.0027027 k( 158) = ( 0.0000000 0.0000000 0.5299530), wk = 0.0027027 k( 159) = ( 0.0000000 0.0000000 0.5095702), wk = 0.0027027 k( 160) = ( 0.0000000 0.0000000 0.4891873), wk = 0.0027027 k( 161) = ( 0.0000000 0.0000000 0.4688045), wk = 0.0027027 k( 162) = ( 0.0000000 0.0000000 0.4484217), wk = 0.0027027 k( 163) = ( 0.0000000 0.0000000 0.4280389), wk = 0.0027027 k( 164) = ( 0.0000000 0.0000000 0.4076561), wk = 0.0027027 k( 165) = ( 0.0000000 0.0000000 0.3872733), wk = 0.0027027 k( 166) = ( 0.0000000 0.0000000 0.3668905), wk = 0.0027027 k( 167) = ( 0.0000000 0.0000000 0.3465077), wk = 0.0027027 k( 168) = ( 0.0000000 0.0000000 0.3261249), wk = 0.0027027 k( 169) = ( 0.0000000 0.0000000 0.3057421), wk = 0.0027027 k( 170) = ( 0.0000000 0.0000000 0.2853593), wk = 0.0027027 k( 171) = ( 0.0000000 0.0000000 0.2649765), wk = 0.0027027 k( 172) = ( 0.0000000 0.0000000 0.2445937), wk = 0.0027027 k( 173) = ( 0.0000000 0.0000000 0.2242109), wk = 0.0027027 k( 174) = ( 0.0000000 0.0000000 0.2038281), wk = 0.0027027 k( 175) = ( 0.0000000 0.0000000 0.1834453), wk = 0.0027027 k( 176) = ( 0.0000000 0.0000000 0.1630625), wk = 0.0027027 k( 177) = ( 0.0000000 0.0000000 0.1426796), wk = 0.0027027 k( 178) = ( 0.0000000 0.0000000 0.1222968), wk = 0.0027027 k( 179) = ( 0.0000000 0.0000000 0.1019140), wk = 0.0027027 k( 180) = ( 0.0000000 0.0000000 0.0815312), wk = 0.0027027 k( 181) = ( 0.0000000 0.0000000 0.0611484), wk = 0.0027027 k( 182) = ( 0.0000000 0.0000000 0.0407656), wk = 0.0027027 k( 183) = ( 0.0000000 0.0000000 0.0203828), wk = 0.0027027 k( 184) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027027 k( 185) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027027 k( 186) = ( -0.0185185 0.0078419 -0.0000000), wk = 0.0027027 k( 187) = ( -0.0370370 0.0156838 -0.0000000), wk = 0.0027027 k( 188) = ( -0.0555556 0.0235257 -0.0000000), wk = 0.0027027 k( 189) = ( -0.0740741 0.0313677 -0.0000000), wk = 0.0027027 k( 190) = ( -0.0925926 0.0392096 -0.0000000), wk = 0.0027027 k( 191) = ( -0.1111111 0.0470515 -0.0000000), wk = 0.0027027 k( 192) = ( -0.1296296 0.0548934 -0.0000000), wk = 0.0027027 k( 193) = ( -0.1481482 0.0627353 -0.0000000), wk = 0.0027027 k( 194) = ( -0.1666667 0.0705772 -0.0000000), wk = 0.0027027 k( 195) = ( -0.1851852 0.0784192 -0.0000000), wk = 0.0027027 k( 196) = ( -0.2037037 0.0862611 -0.0000000), wk = 0.0027027 k( 197) = ( -0.2222222 0.0941030 -0.0000000), wk = 0.0027027 k( 198) = ( -0.2407407 0.1019449 -0.0000000), wk = 0.0027027 k( 199) = ( -0.2592593 0.1097868 -0.0000000), wk = 0.0027027 k( 200) = ( -0.2777778 0.1176287 -0.0000000), wk = 0.0027027 k( 201) = ( -0.2962963 0.1254706 -0.0000000), wk = 0.0027027 k( 202) = ( -0.3148148 0.1333126 -0.0000000), wk = 0.0027027 k( 203) = ( -0.3333333 0.1411545 -0.0000000), wk = 0.0027027 k( 204) = ( -0.3518519 0.1489964 -0.0000000), wk = 0.0027027 k( 205) = ( -0.3703704 0.1568383 -0.0000000), wk = 0.0027027 k( 206) = ( -0.3888889 0.1646802 -0.0000000), wk = 0.0027027 k( 207) = ( -0.4074074 0.1725221 -0.0000000), wk = 0.0027027 k( 208) = ( -0.4259259 0.1803640 -0.0000000), wk = 0.0027027 k( 209) = ( -0.4444444 0.1882060 -0.0000000), wk = 0.0027027 k( 210) = ( -0.4629630 0.1960479 -0.0000000), wk = 0.0027027 k( 211) = ( -0.4814815 0.2038898 -0.0000000), wk = 0.0027027 k( 212) = ( -0.5000000 0.2117317 -0.0000000), wk = 0.0027027 k( 213) = ( -0.5000000 0.2117317 -0.0000000), wk = 0.0027027 k( 214) = ( -0.4921089 0.2303665 -0.0000000), wk = 0.0027027 k( 215) = ( -0.4842177 0.2490012 -0.0000000), wk = 0.0027027 k( 216) = ( -0.4763266 0.2676360 -0.0000000), wk = 0.0027027 k( 217) = ( -0.4684354 0.2862708 -0.0000000), wk = 0.0027027 k( 218) = ( -0.4605443 0.3049055 -0.0000000), wk = 0.0027027 k( 219) = ( -0.4526532 0.3235403 -0.0000000), wk = 0.0027027 k( 220) = ( -0.4447620 0.3421751 -0.0000000), wk = 0.0027027 k( 221) = ( -0.4368709 0.3608098 -0.0000000), wk = 0.0027027 k( 222) = ( -0.4289797 0.3794446 -0.0000000), wk = 0.0027027 k( 223) = ( -0.4210886 0.3980794 -0.0000000), wk = 0.0027027 k( 224) = ( -0.4131974 0.4167141 -0.0000000), wk = 0.0027027 k( 225) = ( -0.4053063 0.4353489 -0.0000000), wk = 0.0027027 k( 226) = ( -0.3974152 0.4539837 -0.0000000), wk = 0.0027027 k( 227) = ( -0.3895240 0.4726184 -0.0000000), wk = 0.0027027 k( 228) = ( -0.3816329 0.4912532 -0.0000000), wk = 0.0027027 k( 229) = ( -0.3737417 0.5098880 -0.0000000), wk = 0.0027027 k( 230) = ( -0.3658506 0.5285227 -0.0000000), wk = 0.0027027 k( 231) = ( -0.3579595 0.5471575 -0.0000000), wk = 0.0027027 k( 232) = ( -0.3500683 0.5657923 -0.0000000), wk = 0.0027027 k( 233) = ( -0.3421772 0.5844270 -0.0000000), wk = 0.0027027 k( 234) = ( -0.3342860 0.6030618 -0.0000000), wk = 0.0027027 k( 235) = ( -0.3263949 0.6216966 -0.0000000), wk = 0.0027027 k( 236) = ( -0.3185037 0.6403313 -0.0000000), wk = 0.0027027 k( 237) = ( -0.3106126 0.6589661 -0.0000000), wk = 0.0027027 k( 238) = ( -0.3027215 0.6776009 -0.0000000), wk = 0.0027027 k( 239) = ( -0.2948303 0.6962356 -0.0000000), wk = 0.0027027 k( 240) = ( -0.2948303 0.6962356 -0.0000000), wk = 0.0027027 k( 241) = ( -0.2948303 0.6962356 0.0203828), wk = 0.0027027 k( 242) = ( -0.2948303 0.6962356 0.0407656), wk = 0.0027027 k( 243) = ( -0.2948303 0.6962356 0.0611484), wk = 0.0027027 k( 244) = ( -0.2948303 0.6962356 0.0815312), wk = 0.0027027 k( 245) = ( -0.2948303 0.6962356 0.1019140), wk = 0.0027027 k( 246) = ( -0.2948303 0.6962356 0.1222968), wk = 0.0027027 k( 247) = ( -0.2948303 0.6962356 0.1426796), wk = 0.0027027 k( 248) = ( -0.2948303 0.6962356 0.1630625), wk = 0.0027027 k( 249) = ( -0.2948303 0.6962356 0.1834453), wk = 0.0027027 k( 250) = ( -0.2948303 0.6962356 0.2038281), wk = 0.0027027 k( 251) = ( -0.2948303 0.6962356 0.2242109), wk = 0.0027027 k( 252) = ( -0.2948303 0.6962356 0.2445937), wk = 0.0027027 k( 253) = ( -0.2948303 0.6962356 0.2649765), wk = 0.0027027 k( 254) = ( -0.2948303 0.6962356 0.2853593), wk = 0.0027027 k( 255) = ( -0.2948303 0.6962356 0.3057421), wk = 0.0027027 k( 256) = ( -0.2948303 0.6962356 0.3261249), wk = 0.0027027 k( 257) = ( -0.2948303 0.6962356 0.3465077), wk = 0.0027027 k( 258) = ( -0.2948303 0.6962356 0.3668905), wk = 0.0027027 k( 259) = ( -0.2948303 0.6962356 0.3872733), wk = 0.0027027 k( 260) = ( -0.2948303 0.6962356 0.4076561), wk = 0.0027027 k( 261) = ( -0.2948303 0.6962356 0.4280389), wk = 0.0027027 k( 262) = ( -0.2948303 0.6962356 0.4484217), wk = 0.0027027 k( 263) = ( -0.2948303 0.6962356 0.4688045), wk = 0.0027027 k( 264) = ( -0.2948303 0.6962356 0.4891873), wk = 0.0027027 k( 265) = ( -0.2948303 0.6962356 0.5095702), wk = 0.0027027 k( 266) = ( -0.2948303 0.6962356 0.5299530), wk = 0.0027027 k( 267) = ( -0.2948303 0.6962356 0.5503358), wk = 0.0027027 k( 268) = ( -0.2948303 0.6962356 0.5707186), wk = 0.0027027 k( 269) = ( -0.2948303 0.6962356 0.5911014), wk = 0.0027027 k( 270) = ( -0.2948303 0.6962356 0.6114842), wk = 0.0027027 k( 271) = ( -0.2948303 0.6962356 0.6318670), wk = 0.0027027 k( 272) = ( -0.2948303 0.6962356 0.6522498), wk = 0.0027027 k( 273) = ( -0.2948303 0.6962356 0.6726326), wk = 0.0027027 k( 274) = ( -0.2948303 0.6962356 0.6930154), wk = 0.0027027 k( 275) = ( -0.2948303 0.6962356 0.7133982), wk = 0.0027027 k( 276) = ( -0.2948303 0.6962356 0.7337810), wk = 0.0027027 k( 277) = ( -0.2948303 0.6962356 0.7541638), wk = 0.0027027 k( 278) = ( -0.2948303 0.6962356 0.7541638), wk = 0.0027027 k( 279) = ( -0.3027215 0.6776009 0.7541638), wk = 0.0027027 k( 280) = ( -0.3106126 0.6589661 0.7541638), wk = 0.0027027 k( 281) = ( -0.3185037 0.6403313 0.7541638), wk = 0.0027027 k( 282) = ( -0.3263949 0.6216966 0.7541638), wk = 0.0027027 k( 283) = ( -0.3342860 0.6030618 0.7541638), wk = 0.0027027 k( 284) = ( -0.3421772 0.5844270 0.7541638), wk = 0.0027027 k( 285) = ( -0.3500683 0.5657923 0.7541638), wk = 0.0027027 k( 286) = ( -0.3579595 0.5471575 0.7541638), wk = 0.0027027 k( 287) = ( -0.3658506 0.5285227 0.7541638), wk = 0.0027027 k( 288) = ( -0.3737417 0.5098880 0.7541638), wk = 0.0027027 k( 289) = ( -0.3816329 0.4912532 0.7541638), wk = 0.0027027 k( 290) = ( -0.3895240 0.4726184 0.7541638), wk = 0.0027027 k( 291) = ( -0.3974152 0.4539837 0.7541638), wk = 0.0027027 k( 292) = ( -0.4053063 0.4353489 0.7541638), wk = 0.0027027 k( 293) = ( -0.4131974 0.4167141 0.7541638), wk = 0.0027027 k( 294) = ( -0.4210886 0.3980794 0.7541638), wk = 0.0027027 k( 295) = ( -0.4289797 0.3794446 0.7541638), wk = 0.0027027 k( 296) = ( -0.4368709 0.3608098 0.7541638), wk = 0.0027027 k( 297) = ( -0.4447620 0.3421751 0.7541638), wk = 0.0027027 k( 298) = ( -0.4526532 0.3235403 0.7541638), wk = 0.0027027 k( 299) = ( -0.4605443 0.3049055 0.7541638), wk = 0.0027027 k( 300) = ( -0.4684354 0.2862708 0.7541638), wk = 0.0027027 k( 301) = ( -0.4763266 0.2676360 0.7541638), wk = 0.0027027 k( 302) = ( -0.4842177 0.2490012 0.7541638), wk = 0.0027027 k( 303) = ( -0.4921089 0.2303665 0.7541638), wk = 0.0027027 k( 304) = ( -0.5000000 0.2117317 0.7541638), wk = 0.0027027 k( 305) = ( -0.5000000 0.2117317 0.7541638), wk = 0.0027027 k( 306) = ( -0.5000000 0.2117317 0.7337810), wk = 0.0027027 k( 307) = ( -0.5000000 0.2117317 0.7133982), wk = 0.0027027 k( 308) = ( -0.5000000 0.2117317 0.6930154), wk = 0.0027027 k( 309) = ( -0.5000000 0.2117317 0.6726326), wk = 0.0027027 k( 310) = ( -0.5000000 0.2117317 0.6522498), wk = 0.0027027 k( 311) = ( -0.5000000 0.2117317 0.6318670), wk = 0.0027027 k( 312) = ( -0.5000000 0.2117317 0.6114842), wk = 0.0027027 k( 313) = ( -0.5000000 0.2117317 0.5911014), wk = 0.0027027 k( 314) = ( -0.5000000 0.2117317 0.5707186), wk = 0.0027027 k( 315) = ( -0.5000000 0.2117317 0.5503358), wk = 0.0027027 k( 316) = ( -0.5000000 0.2117317 0.5299530), wk = 0.0027027 k( 317) = ( -0.5000000 0.2117317 0.5095702), wk = 0.0027027 k( 318) = ( -0.5000000 0.2117317 0.4891873), wk = 0.0027027 k( 319) = ( -0.5000000 0.2117317 0.4688045), wk = 0.0027027 k( 320) = ( -0.5000000 0.2117317 0.4484217), wk = 0.0027027 k( 321) = ( -0.5000000 0.2117317 0.4280389), wk = 0.0027027 k( 322) = ( -0.5000000 0.2117317 0.4076561), wk = 0.0027027 k( 323) = ( -0.5000000 0.2117317 0.3872733), wk = 0.0027027 k( 324) = ( -0.5000000 0.2117317 0.3668905), wk = 0.0027027 k( 325) = ( -0.5000000 0.2117317 0.3465077), wk = 0.0027027 k( 326) = ( -0.5000000 0.2117317 0.3261249), wk = 0.0027027 k( 327) = ( -0.5000000 0.2117317 0.3057421), wk = 0.0027027 k( 328) = ( -0.5000000 0.2117317 0.2853593), wk = 0.0027027 k( 329) = ( -0.5000000 0.2117317 0.2649765), wk = 0.0027027 k( 330) = ( -0.5000000 0.2117317 0.2445937), wk = 0.0027027 k( 331) = ( -0.5000000 0.2117317 0.2242109), wk = 0.0027027 k( 332) = ( -0.5000000 0.2117317 0.2038281), wk = 0.0027027 k( 333) = ( -0.5000000 0.2117317 0.1834453), wk = 0.0027027 k( 334) = ( -0.5000000 0.2117317 0.1630625), wk = 0.0027027 k( 335) = ( -0.5000000 0.2117317 0.1426796), wk = 0.0027027 k( 336) = ( -0.5000000 0.2117317 0.1222968), wk = 0.0027027 k( 337) = ( -0.5000000 0.2117317 0.1019140), wk = 0.0027027 k( 338) = ( -0.5000000 0.2117317 0.0815312), wk = 0.0027027 k( 339) = ( -0.5000000 0.2117317 0.0611484), wk = 0.0027027 k( 340) = ( -0.5000000 0.2117317 0.0407656), wk = 0.0027027 k( 341) = ( -0.5000000 0.2117317 0.0203828), wk = 0.0027027 k( 342) = ( -0.5000000 0.2117317 -0.0000000), wk = 0.0027027 k( 343) = ( 0.0000000 0.0000000 0.7541638), wk = 0.0027027 k( 344) = ( -0.0185185 0.0078419 0.7541638), wk = 0.0027027 k( 345) = ( -0.0370370 0.0156838 0.7541638), wk = 0.0027027 k( 346) = ( -0.0555556 0.0235257 0.7541638), wk = 0.0027027 k( 347) = ( -0.0740741 0.0313677 0.7541638), wk = 0.0027027 k( 348) = ( -0.0925926 0.0392096 0.7541638), wk = 0.0027027 k( 349) = ( -0.1111111 0.0470515 0.7541638), wk = 0.0027027 k( 350) = ( -0.1296296 0.0548934 0.7541638), wk = 0.0027027 k( 351) = ( -0.1481482 0.0627353 0.7541638), wk = 0.0027027 k( 352) = ( -0.1666667 0.0705772 0.7541638), wk = 0.0027027 k( 353) = ( -0.1851852 0.0784192 0.7541638), wk = 0.0027027 k( 354) = ( -0.2037037 0.0862611 0.7541638), wk = 0.0027027 k( 355) = ( -0.2222222 0.0941030 0.7541638), wk = 0.0027027 k( 356) = ( -0.2407407 0.1019449 0.7541638), wk = 0.0027027 k( 357) = ( -0.2592593 0.1097868 0.7541638), wk = 0.0027027 k( 358) = ( -0.2777778 0.1176287 0.7541638), wk = 0.0027027 k( 359) = ( -0.2962963 0.1254706 0.7541638), wk = 0.0027027 k( 360) = ( -0.3148148 0.1333126 0.7541638), wk = 0.0027027 k( 361) = ( -0.3333333 0.1411545 0.7541638), wk = 0.0027027 k( 362) = ( -0.3518519 0.1489964 0.7541638), wk = 0.0027027 k( 363) = ( -0.3703704 0.1568383 0.7541638), wk = 0.0027027 k( 364) = ( -0.3888889 0.1646802 0.7541638), wk = 0.0027027 k( 365) = ( -0.4074074 0.1725221 0.7541638), wk = 0.0027027 k( 366) = ( -0.4259259 0.1803640 0.7541638), wk = 0.0027027 k( 367) = ( -0.4444444 0.1882060 0.7541638), wk = 0.0027027 k( 368) = ( -0.4629630 0.1960479 0.7541638), wk = 0.0027027 k( 369) = ( -0.4814815 0.2038898 0.7541638), wk = 0.0027027 k( 370) = ( -0.5000000 0.2117317 0.7541638), wk = 0.0027027 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027027 k( 2) = ( 0.0079684 0.0079684 -0.0000000), wk = 0.0027027 k( 3) = ( 0.0159368 0.0159368 0.0000000), wk = 0.0027027 k( 4) = ( 0.0239052 0.0239052 0.0000000), wk = 0.0027027 k( 5) = ( 0.0318736 0.0318735 -0.0000000), wk = 0.0027027 k( 6) = ( 0.0398419 0.0398419 -0.0000000), wk = 0.0027027 k( 7) = ( 0.0478103 0.0478103 0.0000000), wk = 0.0027027 k( 8) = ( 0.0557787 0.0557787 0.0000000), wk = 0.0027027 k( 9) = ( 0.0637471 0.0637471 0.0000000), wk = 0.0027027 k( 10) = ( 0.0717155 0.0717155 0.0000000), wk = 0.0027027 k( 11) = ( 0.0796839 0.0796839 -0.0000000), wk = 0.0027027 k( 12) = ( 0.0876523 0.0876523 -0.0000000), wk = 0.0027027 k( 13) = ( 0.0956206 0.0956206 0.0000000), wk = 0.0027027 k( 14) = ( 0.1035890 0.1035890 -0.0000000), wk = 0.0027027 k( 15) = ( 0.1115574 0.1115574 0.0000000), wk = 0.0027027 k( 16) = ( 0.1195258 0.1195258 -0.0000000), wk = 0.0027027 k( 17) = ( 0.1274942 0.1274942 0.0000000), wk = 0.0027027 k( 18) = ( 0.1354626 0.1354626 -0.0000000), wk = 0.0027027 k( 19) = ( 0.1434310 0.1434310 0.0000000), wk = 0.0027027 k( 20) = ( 0.1513993 0.1513993 -0.0000000), wk = 0.0027027 k( 21) = ( 0.1593677 0.1593677 -0.0000000), wk = 0.0027027 k( 22) = ( 0.1673361 0.1673361 0.0000000), wk = 0.0027027 k( 23) = ( 0.1753045 0.1753045 -0.0000000), wk = 0.0027027 k( 24) = ( 0.1832729 0.1832729 0.0000000), wk = 0.0027027 k( 25) = ( 0.1912413 0.1912413 0.0000000), wk = 0.0027027 k( 26) = ( 0.1992097 0.1992097 -0.0000000), wk = 0.0027027 k( 27) = ( 0.2071781 0.2071781 -0.0000000), wk = 0.0027027 k( 28) = ( 0.2151464 0.2151464 -0.0000000), wk = 0.0027027 k( 29) = ( 0.2231148 0.2231148 -0.0000000), wk = 0.0027027 k( 30) = ( 0.2310832 0.2310832 -0.0000000), wk = 0.0027027 k( 31) = ( 0.2390516 0.2390516 0.0000000), wk = 0.0027027 k( 32) = ( 0.2470200 0.2470200 0.0000000), wk = 0.0027027 k( 33) = ( 0.2549884 0.2549884 0.0000000), wk = 0.0027027 k( 34) = ( 0.2629568 0.2629568 -0.0000000), wk = 0.0027027 k( 35) = ( 0.2709252 0.2709251 0.0000000), wk = 0.0027027 k( 36) = ( 0.2788935 0.2788935 -0.0000000), wk = 0.0027027 k( 37) = ( 0.2868619 0.2868619 0.0000000), wk = 0.0027027 k( 38) = ( 0.2948303 0.2948303 0.0000000), wk = 0.0027027 k( 39) = ( 0.2948303 0.2948303 0.0000000), wk = 0.0027027 k( 40) = ( 0.2751750 0.3085083 0.0000000), wk = 0.0027027 k( 41) = ( 0.2555196 0.3221863 0.0000000), wk = 0.0027027 k( 42) = ( 0.2358642 0.3358642 -0.0000000), wk = 0.0027027 k( 43) = ( 0.2162089 0.3495422 -0.0000000), wk = 0.0027027 k( 44) = ( 0.1965535 0.3632202 -0.0000000), wk = 0.0027027 k( 45) = ( 0.1768982 0.3768982 -0.0000000), wk = 0.0027027 k( 46) = ( 0.1572428 0.3905762 -0.0000000), wk = 0.0027027 k( 47) = ( 0.1375875 0.4042541 0.0000000), wk = 0.0027027 k( 48) = ( 0.1179321 0.4179321 0.0000000), wk = 0.0027027 k( 49) = ( 0.0982768 0.4316101 -0.0000000), wk = 0.0027027 k( 50) = ( 0.0786214 0.4452881 0.0000000), wk = 0.0027027 k( 51) = ( 0.0589661 0.4589661 -0.0000000), wk = 0.0027027 k( 52) = ( 0.0393107 0.4726440 -0.0000000), wk = 0.0027027 k( 53) = ( 0.0196553 0.4863220 -0.0000000), wk = 0.0027027 k( 54) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027027 k( 55) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027027 k( 56) = ( 0.0000000 0.5000000 0.0135135), wk = 0.0027027 k( 57) = ( 0.0000000 0.5000000 0.0270270), wk = 0.0027027 k( 58) = ( 0.0000000 0.5000000 0.0405405), wk = 0.0027027 k( 59) = ( 0.0000000 0.5000000 0.0540540), wk = 0.0027027 k( 60) = ( 0.0000000 0.5000000 0.0675676), wk = 0.0027027 k( 61) = ( 0.0000000 0.5000000 0.0810811), wk = 0.0027027 k( 62) = ( 0.0000000 0.5000000 0.0945946), wk = 0.0027027 k( 63) = ( 0.0000000 0.5000000 0.1081081), wk = 0.0027027 k( 64) = ( 0.0000000 0.5000000 0.1216216), wk = 0.0027027 k( 65) = ( 0.0000000 0.5000000 0.1351351), wk = 0.0027027 k( 66) = ( 0.0000000 0.5000000 0.1486486), wk = 0.0027027 k( 67) = ( 0.0000000 0.5000000 0.1621622), wk = 0.0027027 k( 68) = ( 0.0000000 0.5000000 0.1756757), wk = 0.0027027 k( 69) = ( 0.0000000 0.5000000 0.1891892), wk = 0.0027027 k( 70) = ( 0.0000000 0.5000000 0.2027027), wk = 0.0027027 k( 71) = ( 0.0000000 0.5000000 0.2162162), wk = 0.0027027 k( 72) = ( 0.0000000 0.5000000 0.2297297), wk = 0.0027027 k( 73) = ( 0.0000000 0.5000000 0.2432432), wk = 0.0027027 k( 74) = ( 0.0000000 0.5000000 0.2567568), wk = 0.0027027 k( 75) = ( 0.0000000 0.5000000 0.2702703), wk = 0.0027027 k( 76) = ( 0.0000000 0.5000000 0.2837838), wk = 0.0027027 k( 77) = ( 0.0000000 0.5000000 0.2972973), wk = 0.0027027 k( 78) = ( 0.0000000 0.5000000 0.3108108), wk = 0.0027027 k( 79) = ( 0.0000000 0.5000000 0.3243243), wk = 0.0027027 k( 80) = ( 0.0000000 0.5000000 0.3378378), wk = 0.0027027 k( 81) = ( 0.0000000 0.5000000 0.3513514), wk = 0.0027027 k( 82) = ( 0.0000000 0.5000000 0.3648649), wk = 0.0027027 k( 83) = ( 0.0000000 0.5000000 0.3783784), wk = 0.0027027 k( 84) = ( 0.0000000 0.5000000 0.3918919), wk = 0.0027027 k( 85) = ( 0.0000000 0.5000000 0.4054054), wk = 0.0027027 k( 86) = ( 0.0000000 0.5000000 0.4189189), wk = 0.0027027 k( 87) = ( 0.0000000 0.5000000 0.4324324), wk = 0.0027027 k( 88) = ( 0.0000000 0.5000000 0.4459459), wk = 0.0027027 k( 89) = ( 0.0000000 0.5000000 0.4594595), wk = 0.0027027 k( 90) = ( 0.0000000 0.5000000 0.4729730), wk = 0.0027027 k( 91) = ( 0.0000000 0.5000000 0.4864865), wk = 0.0027027 k( 92) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0027027 k( 93) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0027027 k( 94) = ( 0.0196553 0.4863220 0.5000000), wk = 0.0027027 k( 95) = ( 0.0393107 0.4726440 0.5000000), wk = 0.0027027 k( 96) = ( 0.0589661 0.4589661 0.5000000), wk = 0.0027027 k( 97) = ( 0.0786214 0.4452881 0.5000000), wk = 0.0027027 k( 98) = ( 0.0982768 0.4316101 0.5000000), wk = 0.0027027 k( 99) = ( 0.1179321 0.4179321 0.5000000), wk = 0.0027027 k( 100) = ( 0.1375875 0.4042541 0.5000000), wk = 0.0027027 k( 101) = ( 0.1572428 0.3905762 0.5000000), wk = 0.0027027 k( 102) = ( 0.1768982 0.3768982 0.5000000), wk = 0.0027027 k( 103) = ( 0.1965535 0.3632202 0.5000000), wk = 0.0027027 k( 104) = ( 0.2162089 0.3495422 0.5000000), wk = 0.0027027 k( 105) = ( 0.2358642 0.3358642 0.5000000), wk = 0.0027027 k( 106) = ( 0.2555196 0.3221863 0.5000000), wk = 0.0027027 k( 107) = ( 0.2751750 0.3085083 0.5000000), wk = 0.0027027 k( 108) = ( 0.2948303 0.2948303 0.5000000), wk = 0.0027027 k( 109) = ( 0.2948303 0.2948303 0.5000000), wk = 0.0027027 k( 110) = ( 0.2868619 0.2868619 0.5000000), wk = 0.0027027 k( 111) = ( 0.2788935 0.2788935 0.5000000), wk = 0.0027027 k( 112) = ( 0.2709252 0.2709251 0.5000000), wk = 0.0027027 k( 113) = ( 0.2629568 0.2629568 0.5000000), wk = 0.0027027 k( 114) = ( 0.2549884 0.2549884 0.5000000), wk = 0.0027027 k( 115) = ( 0.2470200 0.2470200 0.5000000), wk = 0.0027027 k( 116) = ( 0.2390516 0.2390516 0.5000000), wk = 0.0027027 k( 117) = ( 0.2310832 0.2310832 0.5000000), wk = 0.0027027 k( 118) = ( 0.2231148 0.2231148 0.5000000), wk = 0.0027027 k( 119) = ( 0.2151464 0.2151464 0.5000000), wk = 0.0027027 k( 120) = ( 0.2071781 0.2071781 0.5000000), wk = 0.0027027 k( 121) = ( 0.1992097 0.1992097 0.5000000), wk = 0.0027027 k( 122) = ( 0.1912413 0.1912413 0.5000000), wk = 0.0027027 k( 123) = ( 0.1832729 0.1832729 0.5000000), wk = 0.0027027 k( 124) = ( 0.1753045 0.1753045 0.5000000), wk = 0.0027027 k( 125) = ( 0.1673361 0.1673361 0.5000000), wk = 0.0027027 k( 126) = ( 0.1593677 0.1593677 0.5000000), wk = 0.0027027 k( 127) = ( 0.1513993 0.1513993 0.5000000), wk = 0.0027027 k( 128) = ( 0.1434310 0.1434310 0.5000000), wk = 0.0027027 k( 129) = ( 0.1354626 0.1354626 0.5000000), wk = 0.0027027 k( 130) = ( 0.1274942 0.1274942 0.5000000), wk = 0.0027027 k( 131) = ( 0.1195258 0.1195258 0.5000000), wk = 0.0027027 k( 132) = ( 0.1115574 0.1115574 0.5000000), wk = 0.0027027 k( 133) = ( 0.1035890 0.1035890 0.5000000), wk = 0.0027027 k( 134) = ( 0.0956206 0.0956206 0.5000000), wk = 0.0027027 k( 135) = ( 0.0876523 0.0876523 0.5000000), wk = 0.0027027 k( 136) = ( 0.0796839 0.0796839 0.5000000), wk = 0.0027027 k( 137) = ( 0.0717155 0.0717155 0.5000000), wk = 0.0027027 k( 138) = ( 0.0637471 0.0637471 0.5000000), wk = 0.0027027 k( 139) = ( 0.0557787 0.0557787 0.5000000), wk = 0.0027027 k( 140) = ( 0.0478103 0.0478103 0.5000000), wk = 0.0027027 k( 141) = ( 0.0398419 0.0398419 0.5000000), wk = 0.0027027 k( 142) = ( 0.0318736 0.0318735 0.5000000), wk = 0.0027027 k( 143) = ( 0.0239052 0.0239052 0.5000000), wk = 0.0027027 k( 144) = ( 0.0159368 0.0159368 0.5000000), wk = 0.0027027 k( 145) = ( 0.0079684 0.0079684 0.5000000), wk = 0.0027027 k( 146) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027027 k( 147) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027027 k( 148) = ( 0.0000000 0.0000000 0.4864865), wk = 0.0027027 k( 149) = ( 0.0000000 0.0000000 0.4729730), wk = 0.0027027 k( 150) = ( 0.0000000 0.0000000 0.4594595), wk = 0.0027027 k( 151) = ( 0.0000000 0.0000000 0.4459460), wk = 0.0027027 k( 152) = ( 0.0000000 0.0000000 0.4324324), wk = 0.0027027 k( 153) = ( 0.0000000 0.0000000 0.4189189), wk = 0.0027027 k( 154) = ( 0.0000000 0.0000000 0.4054054), wk = 0.0027027 k( 155) = ( 0.0000000 0.0000000 0.3918919), wk = 0.0027027 k( 156) = ( 0.0000000 0.0000000 0.3783784), wk = 0.0027027 k( 157) = ( 0.0000000 0.0000000 0.3648649), wk = 0.0027027 k( 158) = ( 0.0000000 0.0000000 0.3513514), wk = 0.0027027 k( 159) = ( 0.0000000 0.0000000 0.3378378), wk = 0.0027027 k( 160) = ( 0.0000000 0.0000000 0.3243243), wk = 0.0027027 k( 161) = ( 0.0000000 0.0000000 0.3108108), wk = 0.0027027 k( 162) = ( 0.0000000 0.0000000 0.2972973), wk = 0.0027027 k( 163) = ( 0.0000000 0.0000000 0.2837838), wk = 0.0027027 k( 164) = ( 0.0000000 0.0000000 0.2702703), wk = 0.0027027 k( 165) = ( 0.0000000 0.0000000 0.2567568), wk = 0.0027027 k( 166) = ( 0.0000000 0.0000000 0.2432432), wk = 0.0027027 k( 167) = ( 0.0000000 0.0000000 0.2297297), wk = 0.0027027 k( 168) = ( 0.0000000 0.0000000 0.2162162), wk = 0.0027027 k( 169) = ( 0.0000000 0.0000000 0.2027027), wk = 0.0027027 k( 170) = ( 0.0000000 0.0000000 0.1891892), wk = 0.0027027 k( 171) = ( 0.0000000 0.0000000 0.1756757), wk = 0.0027027 k( 172) = ( 0.0000000 0.0000000 0.1621622), wk = 0.0027027 k( 173) = ( 0.0000000 0.0000000 0.1486486), wk = 0.0027027 k( 174) = ( 0.0000000 0.0000000 0.1351351), wk = 0.0027027 k( 175) = ( 0.0000000 0.0000000 0.1216216), wk = 0.0027027 k( 176) = ( 0.0000000 0.0000000 0.1081081), wk = 0.0027027 k( 177) = ( 0.0000000 0.0000000 0.0945946), wk = 0.0027027 k( 178) = ( 0.0000000 0.0000000 0.0810811), wk = 0.0027027 k( 179) = ( 0.0000000 0.0000000 0.0675676), wk = 0.0027027 k( 180) = ( 0.0000000 0.0000000 0.0540540), wk = 0.0027027 k( 181) = ( 0.0000000 0.0000000 0.0405405), wk = 0.0027027 k( 182) = ( 0.0000000 0.0000000 0.0270270), wk = 0.0027027 k( 183) = ( 0.0000000 0.0000000 0.0135135), wk = 0.0027027 k( 184) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027027 k( 185) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027027 k( 186) = ( -0.0185185 0.0185185 -0.0000000), wk = 0.0027027 k( 187) = ( -0.0370370 0.0370370 -0.0000000), wk = 0.0027027 k( 188) = ( -0.0555556 0.0555556 0.0000000), wk = 0.0027027 k( 189) = ( -0.0740741 0.0740741 -0.0000000), wk = 0.0027027 k( 190) = ( -0.0925926 0.0925926 0.0000000), wk = 0.0027027 k( 191) = ( -0.1111111 0.1111111 0.0000000), wk = 0.0027027 k( 192) = ( -0.1296296 0.1296296 0.0000000), wk = 0.0027027 k( 193) = ( -0.1481482 0.1481481 -0.0000000), wk = 0.0027027 k( 194) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0027027 k( 195) = ( -0.1851852 0.1851852 0.0000000), wk = 0.0027027 k( 196) = ( -0.2037037 0.2037037 0.0000000), wk = 0.0027027 k( 197) = ( -0.2222222 0.2222222 0.0000000), wk = 0.0027027 k( 198) = ( -0.2407407 0.2407407 -0.0000000), wk = 0.0027027 k( 199) = ( -0.2592593 0.2592593 0.0000000), wk = 0.0027027 k( 200) = ( -0.2777778 0.2777778 0.0000000), wk = 0.0027027 k( 201) = ( -0.2962963 0.2962963 -0.0000000), wk = 0.0027027 k( 202) = ( -0.3148148 0.3148148 -0.0000000), wk = 0.0027027 k( 203) = ( -0.3333333 0.3333333 -0.0000000), wk = 0.0027027 k( 204) = ( -0.3518519 0.3518518 -0.0000000), wk = 0.0027027 k( 205) = ( -0.3703704 0.3703704 0.0000000), wk = 0.0027027 k( 206) = ( -0.3888889 0.3888889 -0.0000000), wk = 0.0027027 k( 207) = ( -0.4074074 0.4074074 -0.0000000), wk = 0.0027027 k( 208) = ( -0.4259259 0.4259259 -0.0000000), wk = 0.0027027 k( 209) = ( -0.4444444 0.4444444 0.0000000), wk = 0.0027027 k( 210) = ( -0.4629630 0.4629630 -0.0000000), wk = 0.0027027 k( 211) = ( -0.4814815 0.4814815 -0.0000000), wk = 0.0027027 k( 212) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0027027 k( 213) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0027027 k( 214) = ( -0.4921089 0.5078911 -0.0000000), wk = 0.0027027 k( 215) = ( -0.4842177 0.5157823 -0.0000000), wk = 0.0027027 k( 216) = ( -0.4763266 0.5236734 -0.0000000), wk = 0.0027027 k( 217) = ( -0.4684354 0.5315646 0.0000000), wk = 0.0027027 k( 218) = ( -0.4605443 0.5394557 0.0000000), wk = 0.0027027 k( 219) = ( -0.4526532 0.5473469 0.0000000), wk = 0.0027027 k( 220) = ( -0.4447620 0.5552380 -0.0000000), wk = 0.0027027 k( 221) = ( -0.4368709 0.5631291 0.0000000), wk = 0.0027027 k( 222) = ( -0.4289797 0.5710203 -0.0000000), wk = 0.0027027 k( 223) = ( -0.4210886 0.5789114 0.0000000), wk = 0.0027027 k( 224) = ( -0.4131974 0.5868026 -0.0000000), wk = 0.0027027 k( 225) = ( -0.4053063 0.5946937 -0.0000000), wk = 0.0027027 k( 226) = ( -0.3974152 0.6025848 -0.0000000), wk = 0.0027027 k( 227) = ( -0.3895240 0.6104760 -0.0000000), wk = 0.0027027 k( 228) = ( -0.3816329 0.6183671 0.0000000), wk = 0.0027027 k( 229) = ( -0.3737417 0.6262583 0.0000000), wk = 0.0027027 k( 230) = ( -0.3658506 0.6341494 0.0000000), wk = 0.0027027 k( 231) = ( -0.3579595 0.6420406 0.0000000), wk = 0.0027027 k( 232) = ( -0.3500683 0.6499317 0.0000000), wk = 0.0027027 k( 233) = ( -0.3421772 0.6578228 -0.0000000), wk = 0.0027027 k( 234) = ( -0.3342860 0.6657140 -0.0000000), wk = 0.0027027 k( 235) = ( -0.3263949 0.6736051 0.0000000), wk = 0.0027027 k( 236) = ( -0.3185037 0.6814963 0.0000000), wk = 0.0027027 k( 237) = ( -0.3106126 0.6893874 -0.0000000), wk = 0.0027027 k( 238) = ( -0.3027215 0.6972785 0.0000000), wk = 0.0027027 k( 239) = ( -0.2948303 0.7051697 -0.0000000), wk = 0.0027027 k( 240) = ( -0.2948303 0.7051697 -0.0000000), wk = 0.0027027 k( 241) = ( -0.2948303 0.7051697 0.0135135), wk = 0.0027027 k( 242) = ( -0.2948303 0.7051697 0.0270270), wk = 0.0027027 k( 243) = ( -0.2948303 0.7051697 0.0405405), wk = 0.0027027 k( 244) = ( -0.2948303 0.7051697 0.0540541), wk = 0.0027027 k( 245) = ( -0.2948303 0.7051697 0.0675676), wk = 0.0027027 k( 246) = ( -0.2948303 0.7051697 0.0810811), wk = 0.0027027 k( 247) = ( -0.2948303 0.7051697 0.0945946), wk = 0.0027027 k( 248) = ( -0.2948303 0.7051697 0.1081081), wk = 0.0027027 k( 249) = ( -0.2948303 0.7051697 0.1216216), wk = 0.0027027 k( 250) = ( -0.2948303 0.7051697 0.1351351), wk = 0.0027027 k( 251) = ( -0.2948303 0.7051697 0.1486486), wk = 0.0027027 k( 252) = ( -0.2948303 0.7051697 0.1621622), wk = 0.0027027 k( 253) = ( -0.2948303 0.7051697 0.1756757), wk = 0.0027027 k( 254) = ( -0.2948303 0.7051697 0.1891892), wk = 0.0027027 k( 255) = ( -0.2948303 0.7051697 0.2027027), wk = 0.0027027 k( 256) = ( -0.2948303 0.7051697 0.2162162), wk = 0.0027027 k( 257) = ( -0.2948303 0.7051697 0.2297297), wk = 0.0027027 k( 258) = ( -0.2948303 0.7051697 0.2432432), wk = 0.0027027 k( 259) = ( -0.2948303 0.7051697 0.2567568), wk = 0.0027027 k( 260) = ( -0.2948303 0.7051697 0.2702703), wk = 0.0027027 k( 261) = ( -0.2948303 0.7051697 0.2837838), wk = 0.0027027 k( 262) = ( -0.2948303 0.7051697 0.2972973), wk = 0.0027027 k( 263) = ( -0.2948303 0.7051697 0.3108108), wk = 0.0027027 k( 264) = ( -0.2948303 0.7051697 0.3243243), wk = 0.0027027 k( 265) = ( -0.2948303 0.7051697 0.3378378), wk = 0.0027027 k( 266) = ( -0.2948303 0.7051697 0.3513514), wk = 0.0027027 k( 267) = ( -0.2948303 0.7051697 0.3648649), wk = 0.0027027 k( 268) = ( -0.2948303 0.7051697 0.3783784), wk = 0.0027027 k( 269) = ( -0.2948303 0.7051697 0.3918919), wk = 0.0027027 k( 270) = ( -0.2948303 0.7051697 0.4054054), wk = 0.0027027 k( 271) = ( -0.2948303 0.7051697 0.4189189), wk = 0.0027027 k( 272) = ( -0.2948303 0.7051697 0.4324324), wk = 0.0027027 k( 273) = ( -0.2948303 0.7051697 0.4459459), wk = 0.0027027 k( 274) = ( -0.2948303 0.7051697 0.4594595), wk = 0.0027027 k( 275) = ( -0.2948303 0.7051697 0.4729730), wk = 0.0027027 k( 276) = ( -0.2948303 0.7051697 0.4864865), wk = 0.0027027 k( 277) = ( -0.2948303 0.7051697 0.5000000), wk = 0.0027027 k( 278) = ( -0.2948303 0.7051697 0.5000000), wk = 0.0027027 k( 279) = ( -0.3027215 0.6972785 0.5000000), wk = 0.0027027 k( 280) = ( -0.3106126 0.6893874 0.5000000), wk = 0.0027027 k( 281) = ( -0.3185037 0.6814963 0.5000000), wk = 0.0027027 k( 282) = ( -0.3263949 0.6736051 0.5000000), wk = 0.0027027 k( 283) = ( -0.3342860 0.6657140 0.5000000), wk = 0.0027027 k( 284) = ( -0.3421772 0.6578228 0.5000000), wk = 0.0027027 k( 285) = ( -0.3500683 0.6499317 0.5000000), wk = 0.0027027 k( 286) = ( -0.3579595 0.6420406 0.5000000), wk = 0.0027027 k( 287) = ( -0.3658506 0.6341494 0.5000000), wk = 0.0027027 k( 288) = ( -0.3737417 0.6262583 0.5000000), wk = 0.0027027 k( 289) = ( -0.3816329 0.6183671 0.5000000), wk = 0.0027027 k( 290) = ( -0.3895240 0.6104760 0.5000000), wk = 0.0027027 k( 291) = ( -0.3974152 0.6025848 0.5000000), wk = 0.0027027 k( 292) = ( -0.4053063 0.5946937 0.5000000), wk = 0.0027027 k( 293) = ( -0.4131974 0.5868026 0.5000000), wk = 0.0027027 k( 294) = ( -0.4210886 0.5789114 0.5000000), wk = 0.0027027 k( 295) = ( -0.4289797 0.5710203 0.5000000), wk = 0.0027027 k( 296) = ( -0.4368709 0.5631291 0.5000000), wk = 0.0027027 k( 297) = ( -0.4447620 0.5552380 0.5000000), wk = 0.0027027 k( 298) = ( -0.4526532 0.5473469 0.5000000), wk = 0.0027027 k( 299) = ( -0.4605443 0.5394557 0.5000000), wk = 0.0027027 k( 300) = ( -0.4684354 0.5315646 0.5000000), wk = 0.0027027 k( 301) = ( -0.4763266 0.5236734 0.5000000), wk = 0.0027027 k( 302) = ( -0.4842177 0.5157823 0.5000000), wk = 0.0027027 k( 303) = ( -0.4921089 0.5078911 0.5000000), wk = 0.0027027 k( 304) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0027027 k( 305) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0027027 k( 306) = ( -0.5000000 0.5000000 0.4864865), wk = 0.0027027 k( 307) = ( -0.5000000 0.5000000 0.4729730), wk = 0.0027027 k( 308) = ( -0.5000000 0.5000000 0.4594595), wk = 0.0027027 k( 309) = ( -0.5000000 0.5000000 0.4459460), wk = 0.0027027 k( 310) = ( -0.5000000 0.5000000 0.4324324), wk = 0.0027027 k( 311) = ( -0.5000000 0.5000000 0.4189189), wk = 0.0027027 k( 312) = ( -0.5000000 0.5000000 0.4054054), wk = 0.0027027 k( 313) = ( -0.5000000 0.5000000 0.3918919), wk = 0.0027027 k( 314) = ( -0.5000000 0.5000000 0.3783784), wk = 0.0027027 k( 315) = ( -0.5000000 0.5000000 0.3648649), wk = 0.0027027 k( 316) = ( -0.5000000 0.5000000 0.3513514), wk = 0.0027027 k( 317) = ( -0.5000000 0.5000000 0.3378378), wk = 0.0027027 k( 318) = ( -0.5000000 0.5000000 0.3243243), wk = 0.0027027 k( 319) = ( -0.5000000 0.5000000 0.3108108), wk = 0.0027027 k( 320) = ( -0.5000000 0.5000000 0.2972973), wk = 0.0027027 k( 321) = ( -0.5000000 0.5000000 0.2837838), wk = 0.0027027 k( 322) = ( -0.5000000 0.5000000 0.2702703), wk = 0.0027027 k( 323) = ( -0.5000000 0.5000000 0.2567568), wk = 0.0027027 k( 324) = ( -0.5000000 0.5000000 0.2432432), wk = 0.0027027 k( 325) = ( -0.5000000 0.5000000 0.2297297), wk = 0.0027027 k( 326) = ( -0.5000000 0.5000000 0.2162162), wk = 0.0027027 k( 327) = ( -0.5000000 0.5000000 0.2027027), wk = 0.0027027 k( 328) = ( -0.5000000 0.5000000 0.1891892), wk = 0.0027027 k( 329) = ( -0.5000000 0.5000000 0.1756757), wk = 0.0027027 k( 330) = ( -0.5000000 0.5000000 0.1621622), wk = 0.0027027 k( 331) = ( -0.5000000 0.5000000 0.1486486), wk = 0.0027027 k( 332) = ( -0.5000000 0.5000000 0.1351351), wk = 0.0027027 k( 333) = ( -0.5000000 0.5000000 0.1216216), wk = 0.0027027 k( 334) = ( -0.5000000 0.5000000 0.1081081), wk = 0.0027027 k( 335) = ( -0.5000000 0.5000000 0.0945946), wk = 0.0027027 k( 336) = ( -0.5000000 0.5000000 0.0810811), wk = 0.0027027 k( 337) = ( -0.5000000 0.5000000 0.0675676), wk = 0.0027027 k( 338) = ( -0.5000000 0.5000000 0.0540540), wk = 0.0027027 k( 339) = ( -0.5000000 0.5000000 0.0405405), wk = 0.0027027 k( 340) = ( -0.5000000 0.5000000 0.0270270), wk = 0.0027027 k( 341) = ( -0.5000000 0.5000000 0.0135135), wk = 0.0027027 k( 342) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0027027 k( 343) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027027 k( 344) = ( -0.0185185 0.0185185 0.5000000), wk = 0.0027027 k( 345) = ( -0.0370370 0.0370370 0.5000000), wk = 0.0027027 k( 346) = ( -0.0555556 0.0555556 0.5000000), wk = 0.0027027 k( 347) = ( -0.0740741 0.0740741 0.5000000), wk = 0.0027027 k( 348) = ( -0.0925926 0.0925926 0.5000000), wk = 0.0027027 k( 349) = ( -0.1111111 0.1111111 0.5000000), wk = 0.0027027 k( 350) = ( -0.1296296 0.1296296 0.5000000), wk = 0.0027027 k( 351) = ( -0.1481482 0.1481481 0.5000000), wk = 0.0027027 k( 352) = ( -0.1666667 0.1666667 0.5000000), wk = 0.0027027 k( 353) = ( -0.1851852 0.1851852 0.5000000), wk = 0.0027027 k( 354) = ( -0.2037037 0.2037037 0.5000000), wk = 0.0027027 k( 355) = ( -0.2222222 0.2222222 0.5000000), wk = 0.0027027 k( 356) = ( -0.2407407 0.2407407 0.5000000), wk = 0.0027027 k( 357) = ( -0.2592593 0.2592593 0.5000000), wk = 0.0027027 k( 358) = ( -0.2777778 0.2777778 0.5000000), wk = 0.0027027 k( 359) = ( -0.2962963 0.2962963 0.5000000), wk = 0.0027027 k( 360) = ( -0.3148148 0.3148148 0.5000000), wk = 0.0027027 k( 361) = ( -0.3333333 0.3333333 0.5000000), wk = 0.0027027 k( 362) = ( -0.3518519 0.3518518 0.5000000), wk = 0.0027027 k( 363) = ( -0.3703704 0.3703704 0.5000000), wk = 0.0027027 k( 364) = ( -0.3888889 0.3888889 0.5000000), wk = 0.0027027 k( 365) = ( -0.4074074 0.4074074 0.5000000), wk = 0.0027027 k( 366) = ( -0.4259259 0.4259259 0.5000000), wk = 0.0027027 k( 367) = ( -0.4444444 0.4444444 0.5000000), wk = 0.0027027 k( 368) = ( -0.4629630 0.4629630 0.5000000), wk = 0.0027027 k( 369) = ( -0.4814815 0.4814815 0.5000000), wk = 0.0027027 k( 370) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0027027 Dense grid: 39587 G-vectors FFT dimensions: ( 60, 60, 36) Smooth grid: 27661 G-vectors FFT dimensions: ( 50, 50, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 208, 36) NL pseudopotentials 0.16 Mb ( 104, 98) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1100) G-vector shells 0.00 Mb ( 573) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.46 Mb ( 208, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.11 Mb ( 98, 2, 36) The potential is recalculated from file : ./BaGe.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.9 secs Computing kpt #: 2 total cpu time spent up to now is 2.2 secs Computing kpt #: 3 total cpu time spent up to now is 2.4 secs Computing kpt #: 4 total cpu time spent up to now is 2.7 secs Computing kpt #: 5 total cpu time spent up to now is 3.0 secs Computing kpt #: 6 total cpu time spent up to now is 3.3 secs Computing kpt #: 7 total cpu time spent up to now is 3.6 secs Computing kpt #: 8 total cpu time spent up to now is 3.9 secs Computing kpt #: 9 total cpu time spent up to now is 4.2 secs Computing kpt #: 10 total cpu time spent up to now is 4.5 secs Computing kpt #: 11 total cpu time spent up to now is 4.8 secs Computing kpt #: 12 total cpu time spent up to now is 5.1 secs Computing kpt #: 13 total cpu time spent up to now is 5.4 secs Computing kpt #: 14 total cpu time spent up to now is 5.6 secs Computing kpt #: 15 total cpu time spent up to now is 5.9 secs Computing kpt #: 16 total cpu time spent up to now is 6.1 secs Computing kpt #: 17 total cpu time spent up to now is 6.4 secs Computing kpt #: 18 total cpu time spent up to now is 6.7 secs Computing kpt #: 19 total cpu time spent up to now is 7.0 secs Computing kpt #: 20 total cpu time spent up to now is 7.2 secs Computing kpt #: 21 total cpu time spent up to now is 7.5 secs Computing kpt #: 22 total cpu time spent up to now is 7.8 secs Computing kpt #: 23 total cpu time spent up to now is 8.0 secs Computing kpt #: 24 total cpu time spent up to now is 8.3 secs Computing kpt #: 25 total cpu time spent up to now is 8.5 secs Computing kpt #: 26 total cpu time spent up to now is 8.8 secs Computing kpt #: 27 total cpu time spent up to now is 9.0 secs Computing kpt #: 28 total cpu time spent up to now is 9.3 secs Computing kpt #: 29 total cpu time spent up to now is 9.5 secs Computing kpt #: 30 total cpu time spent up to now is 9.8 secs Computing kpt #: 31 total cpu time spent up to now is 10.0 secs Computing kpt #: 32 total cpu time spent up to now is 10.3 secs Computing kpt #: 33 total cpu time spent up to now is 10.5 secs Computing kpt #: 34 total cpu time spent up to now is 10.8 secs Computing kpt #: 35 total cpu time spent up to now is 11.0 secs Computing kpt #: 36 total cpu time spent up to now is 11.2 secs Computing kpt #: 37 total cpu time spent up to now is 11.5 secs Computing kpt #: 38 total cpu time spent up to now is 11.7 secs Computing kpt #: 39 total cpu time spent up to now is 11.9 secs Computing kpt #: 40 total cpu time spent up to now is 12.2 secs Computing kpt #: 41 total cpu time spent up to now is 12.4 secs Computing kpt #: 42 total cpu time spent up to now is 12.6 secs Computing kpt #: 43 total cpu time spent up to now is 12.9 secs Computing kpt #: 44 total cpu time spent up to now is 13.1 secs Computing kpt #: 45 total cpu time spent up to now is 13.4 secs Computing kpt #: 46 total cpu time spent up to now is 13.6 secs Computing kpt #: 47 total cpu time spent up to now is 13.9 secs Computing kpt #: 48 total cpu time spent up to now is 14.1 secs Computing kpt #: 49 total cpu time spent up to now is 14.4 secs Computing kpt #: 50 total cpu time spent up to now is 14.6 secs Computing kpt #: 51 total cpu time spent up to now is 14.9 secs Computing kpt #: 52 total cpu time spent up to now is 15.2 secs Computing kpt #: 53 total cpu time spent up to now is 15.4 secs Computing kpt #: 54 total cpu time spent up to now is 15.7 secs Computing kpt #: 55 total cpu time spent up to now is 16.0 secs Computing kpt #: 56 total cpu time spent up to now is 16.3 secs Computing kpt #: 57 total cpu time spent up to now is 16.5 secs Computing kpt #: 58 total cpu time spent up to now is 16.8 secs Computing kpt #: 59 total cpu time spent up to now is 17.1 secs Computing kpt #: 60 total cpu time spent up to now is 17.3 secs Computing kpt #: 61 total cpu time spent up to now is 17.6 secs Computing kpt #: 62 total cpu time spent up to now is 17.9 secs Computing kpt #: 63 total cpu time spent up to now is 18.2 secs Computing kpt #: 64 total cpu time spent up to now is 18.5 secs Computing kpt #: 65 total cpu time spent up to now is 18.7 secs Computing kpt #: 66 total cpu time spent up to now is 19.0 secs Computing kpt #: 67 total cpu time spent up to now is 19.3 secs Computing kpt #: 68 total cpu time spent up to now is 19.5 secs Computing kpt #: 69 total cpu time spent up to now is 19.8 secs Computing kpt #: 70 total cpu time spent up to now is 20.1 secs Computing kpt #: 71 total cpu time spent up to now is 20.4 secs Computing kpt #: 72 total cpu time spent up to now is 20.6 secs Computing kpt #: 73 total cpu time spent up to now is 20.9 secs Computing kpt #: 74 total cpu time spent up to now is 21.2 secs Computing kpt #: 75 total cpu time spent up to now is 21.5 secs Computing kpt #: 76 total cpu time spent up to now is 21.7 secs Computing kpt #: 77 total cpu time spent up to now is 22.0 secs Computing kpt #: 78 total cpu time spent up to now is 22.3 secs Computing kpt #: 79 total cpu time spent up to now is 22.6 secs Computing kpt #: 80 total cpu time spent up to now is 22.9 secs Computing kpt #: 81 total cpu time spent up to now is 23.2 secs Computing kpt #: 82 total cpu time spent up to now is 23.5 secs Computing kpt #: 83 total cpu time spent up to now is 23.8 secs Computing kpt #: 84 total cpu time spent up to now is 24.1 secs Computing kpt #: 85 total cpu time spent up to now is 24.4 secs Computing kpt #: 86 total cpu time spent up to now is 24.7 secs Computing kpt #: 87 total cpu time spent up to now is 25.0 secs Computing kpt #: 88 total cpu time spent up to now is 25.3 secs Computing kpt #: 89 total cpu time spent up to now is 25.6 secs Computing kpt #: 90 total cpu time spent up to now is 25.8 secs Computing kpt #: 91 total cpu time spent up to now is 26.1 secs Computing kpt #: 92 total cpu time spent up to now is 26.4 secs Computing kpt #: 93 total cpu time spent up to now is 26.6 secs Computing kpt #: 94 total cpu time spent up to now is 26.9 secs Computing kpt #: 95 total cpu time spent up to now is 27.1 secs Computing kpt #: 96 total cpu time spent up to now is 27.4 secs Computing kpt #: 97 total cpu time spent up to now is 27.7 secs Computing kpt #: 98 total cpu time spent up to now is 27.9 secs Computing kpt #: 99 total cpu time spent up to now is 28.2 secs Computing kpt #: 100 total cpu time spent up to now is 28.5 secs Computing kpt #: 101 total cpu time spent up to now is 28.7 secs Computing kpt #: 102 total cpu time spent up to now is 29.0 secs Computing kpt #: 103 total cpu time spent up to now is 29.3 secs Computing kpt #: 104 total cpu time spent up to now is 29.5 secs Computing kpt #: 105 total cpu time spent up to now is 29.8 secs Computing kpt #: 106 total cpu time spent up to now is 30.1 secs Computing kpt #: 107 total cpu time spent up to now is 30.3 secs Computing kpt #: 108 total cpu time spent up to now is 30.6 secs Computing kpt #: 109 total cpu time spent up to now is 30.8 secs Computing kpt #: 110 total cpu time spent up to now is 31.1 secs Computing kpt #: 111 total cpu time spent up to now is 31.4 secs Computing kpt #: 112 total cpu time spent up to now is 31.6 secs Computing kpt #: 113 total cpu time spent up to now is 31.9 secs Computing kpt #: 114 total cpu time spent up to now is 32.1 secs Computing kpt #: 115 total cpu time spent up to now is 32.4 secs Computing kpt #: 116 total cpu time spent up to now is 32.6 secs Computing kpt #: 117 total cpu time spent up to now is 32.9 secs Computing kpt #: 118 total cpu time spent up to now is 33.1 secs Computing kpt #: 119 total cpu time spent up to now is 33.3 secs Computing kpt #: 120 total cpu time spent up to now is 33.6 secs Computing kpt #: 121 total cpu time spent up to now is 33.8 secs Computing kpt #: 122 total cpu time spent up to now is 34.0 secs Computing kpt #: 123 total cpu time spent up to now is 34.2 secs Computing kpt #: 124 total cpu time spent up to now is 34.5 secs Computing kpt #: 125 total cpu time spent up to now is 34.7 secs Computing kpt #: 126 total cpu time spent up to now is 34.9 secs Computing kpt #: 127 total cpu time spent up to now is 35.2 secs Computing kpt 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secs Computing kpt #: 159 total cpu time spent up to now is 42.6 secs Computing kpt #: 160 total cpu time spent up to now is 42.8 secs Computing kpt #: 161 total cpu time spent up to now is 43.0 secs Computing kpt #: 162 total cpu time spent up to now is 43.2 secs Computing kpt #: 163 total cpu time spent up to now is 43.5 secs Computing kpt #: 164 total cpu time spent up to now is 43.7 secs Computing kpt #: 165 total cpu time spent up to now is 43.9 secs Computing kpt #: 166 total cpu time spent up to now is 44.2 secs Computing kpt #: 167 total cpu time spent up to now is 44.4 secs Computing kpt #: 168 total cpu time spent up to now is 44.6 secs Computing kpt #: 169 total cpu time spent up to now is 44.9 secs Computing kpt #: 170 total cpu time spent up to now is 45.1 secs Computing kpt #: 171 total cpu time spent up to now is 45.3 secs Computing kpt #: 172 total cpu time spent up to now is 45.6 secs Computing kpt #: 173 total cpu time spent up to now is 45.9 secs Computing kpt #: 174 total cpu time spent up to now is 46.1 secs Computing kpt #: 175 total cpu time spent up to now is 46.4 secs Computing kpt #: 176 total cpu time spent up to now is 46.6 secs Computing kpt #: 177 total cpu time spent up to now is 46.9 secs Computing kpt #: 178 total cpu time spent up to now is 47.2 secs Computing kpt #: 179 total cpu time spent up to now is 47.5 secs Computing kpt #: 180 total cpu time spent up to now is 47.8 secs Computing kpt #: 181 total cpu time spent up to now is 48.0 secs Computing kpt #: 182 total cpu time spent up to now is 48.3 secs Computing kpt #: 183 total cpu time spent up to now is 48.6 secs Computing kpt #: 184 total cpu time spent up to now is 48.8 secs Computing kpt #: 185 total cpu time spent up to now is 49.1 secs Computing kpt #: 186 total cpu time spent up to now is 49.4 secs Computing kpt #: 187 total cpu time spent up to now is 49.6 secs Computing kpt #: 188 total cpu time spent up to now is 49.9 secs Computing kpt #: 189 total cpu time spent up to now is 50.1 secs Computing kpt #: 190 total cpu time spent up to now is 50.4 secs Computing kpt #: 191 total cpu time spent up to now is 50.7 secs Computing kpt #: 192 total cpu time spent up to now is 50.9 secs Computing kpt #: 193 total cpu time spent up to now is 51.2 secs Computing kpt #: 194 total cpu time spent up to now is 51.5 secs Computing kpt #: 195 total cpu time spent up to now is 51.7 secs Computing kpt #: 196 total cpu time spent up to now is 52.0 secs Computing kpt #: 197 total cpu time spent up to now is 52.3 secs Computing kpt #: 198 total cpu time spent up to now is 52.5 secs Computing kpt #: 199 total cpu time spent up to now is 52.8 secs Computing kpt #: 200 total cpu time spent up to now is 53.1 secs Computing kpt #: 201 total cpu time spent up to now is 53.4 secs Computing kpt #: 202 total cpu time spent up to now is 53.7 secs Computing kpt #: 203 total cpu time spent up to now is 54.0 secs Computing kpt #: 204 total cpu time spent up to now is 54.3 secs Computing kpt #: 205 total cpu time spent up to now is 54.5 secs Computing kpt #: 206 total cpu time spent up to now is 54.8 secs Computing kpt #: 207 total cpu time spent up to now is 55.0 secs Computing kpt #: 208 total cpu time spent up to now is 55.3 secs Computing kpt #: 209 total cpu time spent up to now is 55.5 secs Computing kpt #: 210 total cpu time spent up to now is 55.8 secs Computing kpt #: 211 total cpu time spent up to now is 56.0 secs Computing kpt #: 212 total cpu time spent up to now is 56.3 secs Computing kpt #: 213 total cpu time spent up to now is 56.5 secs Computing kpt #: 214 total cpu time spent up to now is 56.8 secs Computing kpt #: 215 total cpu time spent up to now is 57.0 secs Computing kpt #: 216 total cpu time spent up to now is 57.3 secs Computing kpt #: 217 total cpu time spent up to now is 57.5 secs Computing kpt #: 218 total cpu time spent up to now is 57.8 secs Computing kpt #: 219 total cpu time spent up to now is 58.0 secs Computing kpt #: 220 total cpu time spent up to now is 58.3 secs Computing kpt #: 221 total cpu time spent up to now is 58.6 secs Computing kpt #: 222 total cpu time spent up to now is 58.9 secs Computing kpt #: 223 total cpu time spent up to now is 59.2 secs Computing kpt #: 224 total cpu time spent up to now is 59.4 secs Computing kpt #: 225 total cpu time spent up to now is 59.7 secs Computing kpt #: 226 total cpu time spent up to now is 59.9 secs Computing kpt #: 227 total cpu time spent up to now is 60.2 secs Computing kpt #: 228 total cpu time spent up to now is 60.4 secs Computing kpt #: 229 total cpu time spent up to now is 60.7 secs Computing kpt #: 230 total cpu time spent up to now is 60.9 secs Computing kpt #: 231 total cpu time spent up to now is 61.2 secs Computing kpt #: 232 total cpu time spent up to now is 61.5 secs Computing kpt #: 233 total cpu time spent up to now is 61.7 secs Computing kpt #: 234 total cpu time spent up to now is 62.0 secs Computing kpt #: 235 total cpu time spent up to now is 62.2 secs Computing kpt #: 236 total cpu time spent up to now is 62.5 secs Computing kpt #: 237 total cpu time spent up to now is 62.7 secs Computing kpt #: 238 total cpu time spent up to now is 62.9 secs Computing kpt #: 239 total cpu time spent up to now is 63.2 secs Computing kpt #: 240 total cpu time spent up to now is 63.4 secs Computing kpt #: 241 total cpu time spent up to now is 63.6 secs Computing kpt #: 242 total cpu time spent up to now is 63.9 secs Computing kpt #: 243 total cpu time spent up to now is 64.1 secs Computing kpt #: 244 total cpu time spent up to now is 64.4 secs Computing kpt #: 245 total cpu time spent up to now is 64.6 secs Computing kpt #: 246 total cpu time spent up to now is 64.8 secs Computing kpt #: 247 total cpu time spent up to now is 65.1 secs Computing kpt #: 248 total cpu time spent up to now is 65.3 secs Computing kpt #: 249 total cpu time spent up to now is 65.6 secs Computing kpt #: 250 total cpu time spent up to now is 65.8 secs Computing kpt #: 251 total cpu time spent up to now is 66.0 secs Computing kpt #: 252 total cpu time spent up to now is 66.3 secs Computing kpt #: 253 total cpu time spent up to now is 66.5 secs Computing kpt #: 254 total cpu time spent up to now is 66.8 secs Computing kpt #: 255 total cpu time spent up to now is 67.0 secs Computing kpt #: 256 total cpu time spent up to now is 67.3 secs Computing kpt #: 257 total cpu time spent up to now is 67.5 secs Computing kpt #: 258 total cpu time spent up to now is 67.8 secs Computing kpt #: 259 total cpu time spent up to now is 68.0 secs Computing kpt #: 260 total cpu time spent up to now is 68.3 secs Computing kpt #: 261 total cpu time spent up to now is 68.5 secs Computing kpt #: 262 total cpu time spent up to now is 68.7 secs Computing kpt #: 263 total cpu time spent up to now is 69.0 secs Computing kpt #: 264 total cpu time spent up to now is 69.2 secs Computing kpt #: 265 total cpu time spent up to now is 69.5 secs Computing kpt #: 266 total cpu time spent up to now is 69.7 secs Computing kpt #: 267 total cpu time spent up to now is 69.9 secs Computing kpt #: 268 total cpu time spent up to now is 70.2 secs Computing kpt #: 269 total cpu time spent up to now is 70.4 secs Computing kpt #: 270 total cpu time spent up to now is 70.7 secs Computing kpt #: 271 total cpu time spent up to now is 70.9 secs Computing kpt #: 272 total cpu time spent up to now is 71.2 secs Computing kpt #: 273 total cpu time spent up to now is 71.4 secs Computing kpt #: 274 total cpu time spent up to now is 71.7 secs Computing kpt #: 275 total cpu time spent up to now is 72.0 secs Computing kpt #: 276 total cpu time spent up to now is 72.2 secs Computing kpt #: 277 total cpu time spent up to now is 72.5 secs Computing kpt #: 278 total cpu time spent up to now is 72.7 secs Computing kpt #: 279 total cpu time spent up to now is 73.0 secs Computing kpt #: 280 total cpu time spent up to now is 73.2 secs Computing kpt #: 281 total cpu time spent up to now is 73.5 secs Computing kpt #: 282 total cpu time spent up to now is 73.7 secs Computing kpt #: 283 total cpu time spent up to now is 74.0 secs Computing kpt #: 284 total cpu time spent up to now is 74.2 secs Computing kpt #: 285 total cpu time spent up to now is 74.4 secs Computing kpt #: 286 total cpu time spent up to now is 74.6 secs Computing kpt #: 287 total cpu time spent up to now is 74.9 secs Computing kpt #: 288 total cpu time spent up to now is 75.1 secs Computing kpt #: 289 total cpu time spent up to now is 75.3 secs Computing kpt #: 290 total cpu time spent up to now is 75.5 secs Computing kpt #: 291 total cpu time spent up to now is 75.7 secs Computing kpt #: 292 total cpu time spent up to now is 76.0 secs Computing kpt #: 293 total cpu time spent up to now is 76.2 secs Computing kpt #: 294 total cpu time spent up to now is 76.5 secs Computing kpt #: 295 total cpu time spent up to now is 76.7 secs Computing kpt #: 296 total cpu time spent up to now is 76.9 secs Computing kpt #: 297 total cpu time spent up to now is 77.2 secs Computing kpt #: 298 total cpu time spent up to now is 77.4 secs Computing kpt #: 299 total cpu time spent up to now is 77.7 secs Computing kpt #: 300 total cpu time spent up to now is 77.9 secs Computing kpt #: 301 total cpu time spent up to now is 78.2 secs Computing kpt #: 302 total cpu time spent up to now is 78.4 secs Computing kpt #: 303 total cpu time spent up to now is 78.7 secs Computing kpt #: 304 total cpu time spent up to now is 78.9 secs Computing kpt #: 305 total cpu time spent up to now is 79.2 secs Computing kpt #: 306 total cpu time spent up to now is 79.4 secs Computing kpt #: 307 total cpu time spent up to now is 79.7 secs Computing kpt #: 308 total cpu time spent up to now is 80.0 secs Computing kpt #: 309 total cpu time spent up to now is 80.2 secs Computing kpt #: 310 total cpu time spent up to now is 80.5 secs Computing kpt #: 311 total cpu time spent up to now is 80.7 secs Computing kpt #: 312 total cpu time spent up to now is 81.0 secs Computing kpt #: 313 total cpu time spent up to now is 81.2 secs Computing kpt #: 314 total cpu time spent up to now is 81.5 secs Computing kpt #: 315 total cpu time spent up to now is 81.8 secs Computing kpt #: 316 total cpu time spent up to now is 82.0 secs Computing kpt #: 317 total cpu time spent up to now is 82.3 secs Computing kpt #: 318 total cpu time spent up to now is 82.6 secs Computing kpt #: 319 total cpu time spent up to now is 82.8 secs Computing kpt #: 320 total cpu time spent up to now is 83.1 secs Computing kpt #: 321 total cpu time spent up to now is 83.3 secs Computing kpt #: 322 total cpu time spent up to now is 83.6 secs Computing kpt #: 323 total cpu time spent up to now is 83.8 secs Computing kpt #: 324 total cpu time spent up to now is 84.1 secs Computing kpt #: 325 total cpu time spent up to now is 84.4 secs Computing kpt #: 326 total cpu time spent up to now is 84.6 secs Computing kpt #: 327 total cpu time spent up to now is 84.9 secs Computing kpt #: 328 total cpu time spent up to now is 85.1 secs Computing kpt #: 329 total cpu time spent up to now is 85.4 secs Computing kpt #: 330 total cpu time spent up to now is 85.7 secs Computing kpt #: 331 total cpu time spent up to now is 86.0 secs Computing kpt #: 332 total cpu time spent up to now is 86.2 secs Computing kpt #: 333 total cpu time spent up to now is 86.5 secs Computing kpt #: 334 total cpu time spent up to now is 86.8 secs Computing kpt #: 335 total cpu time spent up to now is 87.0 secs Computing kpt #: 336 total cpu time spent up to now is 87.3 secs Computing kpt #: 337 total cpu time spent up to now is 87.5 secs Computing kpt #: 338 total cpu time spent up to now is 87.8 secs Computing kpt #: 339 total cpu time spent up to now is 88.0 secs Computing kpt #: 340 total cpu time spent up to now is 88.3 secs Computing kpt #: 341 total cpu time spent up to now is 88.5 secs Computing kpt #: 342 total cpu time spent up to now is 88.8 secs Computing kpt #: 343 total cpu time spent up to now is 89.0 secs Computing kpt #: 344 total cpu time spent up to now is 89.2 secs Computing kpt #: 345 total cpu time spent up to now is 89.5 secs Computing kpt #: 346 total cpu time spent up to now is 89.7 secs Computing kpt #: 347 total cpu time spent up to now is 90.0 secs Computing kpt #: 348 total cpu time spent up to now is 90.2 secs Computing kpt #: 349 total cpu time spent up to now is 90.4 secs Computing kpt #: 350 total cpu time spent up to now is 90.7 secs Computing kpt #: 351 total cpu time spent up to now is 91.0 secs Computing kpt #: 352 total cpu time spent up to now is 91.2 secs Computing kpt #: 353 total cpu time spent up to now is 91.5 secs Computing kpt #: 354 total cpu time spent up to now is 91.8 secs Computing kpt #: 355 total cpu time spent up to now is 92.0 secs Computing kpt #: 356 total cpu time spent up to now is 92.3 secs Computing kpt #: 357 total cpu time spent up to now is 92.6 secs Computing kpt #: 358 total cpu time spent up to now is 92.8 secs Computing kpt #: 359 total cpu time spent up to now is 93.1 secs Computing kpt #: 360 total cpu time spent up to now is 93.4 secs Computing kpt #: 361 total cpu time spent up to now is 93.6 secs Computing kpt #: 362 total cpu time spent up to now is 93.9 secs Computing kpt #: 363 total cpu time spent up to now is 94.2 secs Computing kpt #: 364 total cpu time spent up to now is 94.4 secs Computing kpt #: 365 total cpu time spent up to now is 94.7 secs Computing kpt #: 366 total cpu time spent up to now is 95.0 secs Computing kpt #: 367 total cpu time spent up to now is 95.2 secs Computing kpt #: 368 total cpu time spent up to now is 95.5 secs Computing kpt #: 369 total cpu time spent up to now is 95.7 secs Computing kpt #: 370 total cpu time spent up to now is 96.0 secs ethr = 3.57E-08, avg # of iterations = 17.6 total cpu time spent up to now is 96.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3453 PWs) bands (ev): -20.0404 -20.0404 -19.9242 -19.9242 -6.8170 -6.8170 -6.4896 -6.4896 -5.0022 -5.0022 -4.6856 -4.6856 -4.5136 -4.5136 -4.3188 -4.3188 -1.6381 -1.6381 2.1975 2.1975 6.3970 6.3970 6.6160 6.6160 6.6713 6.6713 7.5282 7.5282 9.2374 9.2374 9.5215 9.5215 9.6668 9.6668 10.3827 10.3827 k = 0.0080 0.0188-0.0000 ( 3461 PWs) bands (ev): -20.0404 -20.0404 -19.9242 -19.9242 -6.8169 -6.8169 -6.4900 -6.4900 -5.0021 -5.0021 -4.6858 -4.6858 -4.5144 -4.5144 -4.3188 -4.3188 -1.6364 -1.6364 2.1986 2.1986 6.3634 6.3634 6.6434 6.6434 6.6769 6.6769 7.5298 7.5298 9.2102 9.2102 9.5214 9.5214 9.6953 9.6953 10.3785 10.3785 k = 0.0159 0.0376-0.0000 ( 3457 PWs) bands (ev): -20.0403 -20.0403 -19.9243 -19.9243 -6.8167 -6.8167 -6.4909 -6.4909 -5.0017 -5.0017 -4.6862 -4.6862 -4.5169 -4.5169 -4.3188 -4.3188 -1.6315 -1.6315 2.2020 2.2020 6.2926 6.2926 6.6578 6.6578 6.7313 6.7313 7.5347 7.5347 9.1428 9.1428 9.5233 9.5233 9.7644 9.7645 10.3661 10.3661 k = 0.0239 0.0565-0.0000 ( 3449 PWs) bands (ev): -20.0400 -20.0400 -19.9244 -19.9244 -6.8164 -6.8164 -6.4925 -6.4925 -5.0011 -5.0011 -4.6870 -4.6870 -4.5210 -4.5210 -4.3189 -4.3189 -1.6233 -1.6233 2.2075 2.2075 6.2111 6.2111 6.6543 6.6543 6.8130 6.8130 7.5426 7.5426 9.0560 9.0560 9.5283 9.5283 9.8525 9.8525 10.3471 10.3471 k = 0.0319 0.0753-0.0000 ( 3449 PWs) bands (ev): -20.0397 -20.0397 -19.9246 -19.9246 -6.8159 -6.8159 -6.4948 -6.4948 -5.0002 -5.0002 -4.6880 -4.6880 -4.5266 -4.5266 -4.3190 -4.3190 -1.6120 -1.6120 2.2152 2.2152 6.1269 6.1269 6.6474 6.6474 6.8992 6.8992 7.5533 7.5533 8.9613 8.9613 9.5361 9.5361 9.9479 9.9479 10.3231 10.3231 k = 0.0398 0.0941-0.0000 ( 3453 PWs) bands (ev): -20.0393 -20.0393 -19.9249 -19.9249 -6.8153 -6.8153 -6.4976 -6.4976 -4.9990 -4.9990 -4.6894 -4.6894 -4.5336 -4.5336 -4.3191 -4.3191 -1.5978 -1.5978 2.2250 2.2250 6.0429 6.0429 6.6381 6.6381 6.9859 6.9859 7.5663 7.5663 8.8641 8.8641 9.5467 9.5467 10.0452 10.0452 10.2963 10.2963 k = 0.0478 0.1129-0.0000 ( 3453 PWs) bands (ev): -20.0388 -20.0388 -19.9252 -19.9252 -6.8146 -6.8146 -6.5010 -6.5010 -4.9976 -4.9976 -4.6911 -4.6911 -4.5419 -4.5419 -4.3192 -4.3192 -1.5808 -1.5808 2.2368 2.2368 5.9602 5.9602 6.6267 6.6267 7.0714 7.0714 7.5812 7.5812 8.7675 8.7675 9.5602 9.5602 10.1401 10.1401 10.2697 10.2697 k = 0.0558 0.1317-0.0000 ( 3455 PWs) bands (ev): -20.0382 -20.0382 -19.9256 -19.9256 -6.8138 -6.8138 -6.5050 -6.5050 -4.9960 -4.9960 -4.6932 -4.6932 -4.5511 -4.5511 -4.3194 -4.3194 -1.5612 -1.5612 2.2506 2.2506 5.8795 5.8795 6.6134 6.6134 7.1545 7.1545 7.5969 7.5969 8.6738 8.6738 9.5768 9.5768 10.2118 10.2118 10.2635 10.2635 k = 0.0637 0.1505-0.0000 ( 3453 PWs) bands (ev): -20.0375 -20.0375 -19.9260 -19.9260 -6.8128 -6.8128 -6.5096 -6.5096 -4.9941 -4.9941 -4.6957 -4.6957 -4.5612 -4.5612 -4.3197 -4.3197 -1.5394 -1.5394 2.2662 2.2662 5.8015 5.8015 6.5983 6.5983 7.2341 7.2341 7.6122 7.6122 8.5849 8.5849 9.5965 9.5965 10.2017 10.2017 10.3351 10.3351 k = 0.0717 0.1694-0.0000 ( 3455 PWs) bands (ev): -20.0368 -20.0368 -19.9264 -19.9264 -6.8117 -6.8117 -6.5147 -6.5147 -4.9920 -4.9920 -4.6988 -4.6988 -4.5718 -4.5718 -4.3201 -4.3201 -1.5156 -1.5156 2.2836 2.2836 5.7265 5.7265 6.5817 6.5817 7.3095 7.3095 7.6253 7.6253 8.5032 8.5032 9.6198 9.6198 10.1779 10.1779 10.4151 10.4151 k = 0.0797 0.1882-0.0000 ( 3455 PWs) bands (ev): -20.0359 -20.0359 -19.9270 -19.9270 -6.8105 -6.8105 -6.5202 -6.5202 -4.9897 -4.9897 -4.7024 -4.7024 -4.5826 -4.5826 -4.3205 -4.3205 -1.4900 -1.4900 2.3027 2.3027 5.6549 5.6549 6.5635 6.5635 7.3797 7.3797 7.6338 7.6338 8.4314 8.4314 9.6467 9.6467 10.1551 10.1551 10.3935 10.3935 k = 0.0877 0.2070-0.0000 ( 3453 PWs) bands (ev): -20.0350 -20.0350 -19.9275 -19.9275 -6.8091 -6.8091 -6.5262 -6.5262 -4.9872 -4.9872 -4.7068 -4.7068 -4.5932 -4.5932 -4.3211 -4.3211 -1.4631 -1.4631 2.3232 2.3232 5.5869 5.5869 6.5441 6.5441 7.4439 7.4439 7.6345 7.6345 8.3730 8.3730 9.6776 9.6776 10.1351 10.1351 10.3160 10.3160 k = 0.0956 0.2258-0.0000 ( 3455 PWs) bands (ev): -20.0341 -20.0341 -19.9282 -19.9282 -6.8077 -6.8077 -6.5326 -6.5326 -4.9845 -4.9845 -4.7121 -4.7121 -4.6033 -4.6033 -4.3217 -4.3217 -1.4350 -1.4350 2.3450 2.3450 5.5228 5.5228 6.5236 6.5236 7.5015 7.5015 7.6243 7.6243 8.3311 8.3311 9.7126 9.7126 10.1184 10.1184 10.2427 10.2427 k = 0.1036 0.2446-0.0000 ( 3463 PWs) bands (ev): -20.0330 -20.0330 -19.9289 -19.9289 -6.8061 -6.8061 -6.5393 -6.5393 -4.9817 -4.9817 -4.7186 -4.7186 -4.6125 -4.6125 -4.3226 -4.3226 -1.4062 -1.4062 2.3680 2.3680 5.4629 5.4629 6.5021 6.5021 7.5517 7.5517 7.6012 7.6012 8.3080 8.3080 9.7516 9.7516 10.1048 10.1048 10.1744 10.1744 k = 0.1116 0.2634-0.0000 ( 3459 PWs) bands (ev): -20.0319 -20.0319 -19.9296 -19.9296 -6.8044 -6.8044 -6.5464 -6.5464 -4.9787 -4.9787 -4.7262 -4.7262 -4.6205 -4.6205 -4.3236 -4.3236 -1.3769 -1.3769 2.3920 2.3920 5.4074 5.4074 6.4798 6.4798 7.5644 7.5644 7.5946 7.5946 8.3039 8.3039 9.7943 9.7943 10.0895 10.0895 10.1162 10.1162 k = 0.1195 0.2823-0.0000 ( 3459 PWs) bands (ev): -20.0307 -20.0307 -19.9304 -19.9304 -6.8026 -6.8026 -6.5537 -6.5537 -4.9756 -4.9756 -4.7351 -4.7351 -4.6271 -4.6271 -4.3247 -4.3247 -1.3475 -1.3475 2.4168 2.4168 5.3566 5.3566 6.4570 6.4570 7.5171 7.5171 7.6289 7.6289 8.3168 8.3168 9.8394 9.8394 10.0447 10.0447 10.0974 10.0974 k = 0.1275 0.3011-0.0000 ( 3459 PWs) bands (ev): -20.0295 -20.0295 -19.9313 -19.9313 -6.8007 -6.8007 -6.5612 -6.5612 -4.9723 -4.9723 -4.7452 -4.7452 -4.6322 -4.6322 -4.3261 -4.3261 -1.3182 -1.3182 2.4421 2.4421 5.3105 5.3105 6.4339 6.4339 7.4616 7.4616 7.6551 7.6551 8.3434 8.3434 9.8819 9.8819 9.9971 9.9971 10.0955 10.0955 k = 0.1355 0.3199-0.0000 ( 3455 PWs) bands (ev): -20.0282 -20.0282 -19.9322 -19.9322 -6.7987 -6.7987 -6.5689 -6.5689 -4.9689 -4.9689 -4.7562 -4.7562 -4.6359 -4.6359 -4.3276 -4.3276 -1.2893 -1.2893 2.4678 2.4678 5.2694 5.2694 6.4107 6.4107 7.4013 7.4013 7.6731 7.6731 8.3804 8.3804 9.8958 9.8958 9.9836 9.9836 10.0992 10.0992 k = 0.1434 0.3387-0.0000 ( 3459 PWs) bands (ev): -20.0269 -20.0269 -19.9331 -19.9331 -6.7966 -6.7966 -6.5766 -6.5766 -4.9654 -4.9654 -4.7678 -4.7678 -4.6383 -4.6383 -4.3294 -4.3294 -1.2612 -1.2612 2.4936 2.4936 5.2334 5.2334 6.3875 6.3875 7.3387 7.3387 7.6833 7.6833 8.4252 8.4252 9.8640 9.8640 10.0201 10.0201 10.1080 10.1080 k = 0.1514 0.3575-0.0000 ( 3453 PWs) bands (ev): -20.0255 -20.0255 -19.9341 -19.9341 -6.7944 -6.7944 -6.5844 -6.5844 -4.9619 -4.9619 -4.7797 -4.7797 -4.6396 -4.6396 -4.3313 -4.3313 -1.2341 -1.2341 2.5193 2.5193 5.2026 5.2026 6.3645 6.3645 7.2759 7.2759 7.6860 7.6860 8.4753 8.4753 9.8230 9.8230 10.0664 10.0664 10.1233 10.1233 k = 0.1594 0.3763-0.0000 ( 3453 PWs) bands (ev): -20.0242 -20.0242 -19.9352 -19.9352 -6.7921 -6.7921 -6.5922 -6.5922 -4.9584 -4.9584 -4.7917 -4.7917 -4.6400 -4.6400 -4.3335 -4.3335 -1.2082 -1.2082 2.5445 2.5445 5.1772 5.1772 6.3420 6.3420 7.2144 7.2144 7.6817 7.6817 8.5289 8.5289 9.7833 9.7833 10.1046 10.1046 10.1490 10.1490 k = 0.1673 0.3952-0.0000 ( 3457 PWs) bands (ev): -20.0227 -20.0227 -19.9363 -19.9363 -6.7897 -6.7897 -6.5999 -6.5999 -4.9549 -4.9549 -4.8035 -4.8035 -4.6396 -4.6396 -4.3359 -4.3359 -1.1837 -1.1837 2.5691 2.5691 5.1572 5.1572 6.3202 6.3202 7.1552 7.1552 7.6711 7.6711 8.5845 8.5845 9.7469 9.7469 10.1301 10.1301 10.1824 10.1824 k = 0.1753 0.4140-0.0000 ( 3453 PWs) bands (ev): -20.0213 -20.0213 -19.9374 -19.9374 -6.7873 -6.7873 -6.6074 -6.6074 -4.9515 -4.9515 -4.8148 -4.8148 -4.6385 -4.6385 -4.3385 -4.3385 -1.1609 -1.1609 2.5927 2.5927 5.1426 5.1426 6.2992 6.2992 7.0994 7.0994 7.6549 7.6549 8.6406 8.6406 9.7141 9.7141 10.1483 10.1483 10.2103 10.2103 k = 0.1833 0.4328-0.0000 ( 3449 PWs) bands (ev): -20.0198 -20.0198 -19.9386 -19.9386 -6.7848 -6.7848 -6.6148 -6.6148 -4.9483 -4.9483 -4.8254 -4.8254 -4.6368 -4.6368 -4.3413 -4.3413 -1.1398 -1.1398 2.6150 2.6150 5.1336 5.1336 6.2792 6.2792 7.0475 7.0475 7.6337 7.6337 8.6959 8.6959 9.6853 9.6853 10.1563 10.1563 10.2283 10.2283 k = 0.1912 0.4516-0.0000 ( 3449 PWs) bands (ev): -20.0183 -20.0183 -19.9398 -19.9398 -6.7822 -6.7822 -6.6218 -6.6218 -4.9454 -4.9454 -4.8350 -4.8350 -4.6345 -4.6345 -4.3444 -4.3444 -1.1207 -1.1207 2.6359 2.6359 5.1301 5.1301 6.2603 6.2603 7.0002 7.0002 7.6082 7.6082 8.7490 8.7490 9.6605 9.6605 10.1428 10.1428 10.2395 10.2395 k = 0.1992 0.4704-0.0000 ( 3449 PWs) bands (ev): -20.0168 -20.0168 -19.9411 -19.9411 -6.7796 -6.7796 -6.6286 -6.6286 -4.9431 -4.9431 -4.8434 -4.8434 -4.6319 -4.6319 -4.3476 -4.3476 -1.1037 -1.1037 2.6550 2.6550 5.1320 5.1320 6.2427 6.2427 6.9580 6.9580 7.5792 7.5792 8.7984 8.7984 9.6398 9.6398 10.1057 10.1057 10.2232 10.2232 k = 0.2072 0.4892-0.0000 ( 3445 PWs) bands (ev): -20.0153 -20.0153 -19.9424 -19.9424 -6.7769 -6.7769 -6.6350 -6.6350 -4.9415 -4.9415 -4.8503 -4.8503 -4.6288 -4.6288 -4.3511 -4.3511 -1.0888 -1.0888 2.6720 2.6720 5.1393 5.1393 6.2265 6.2265 6.9213 6.9213 7.5472 7.5472 8.8426 8.8426 9.6231 9.6231 10.0518 10.0518 10.1968 10.1968 k = 0.2151 0.5081-0.0000 ( 3449 PWs) bands (ev): -20.0138 -20.0138 -19.9437 -19.9437 -6.7742 -6.7742 -6.6410 -6.6410 -4.9407 -4.9407 -4.8554 -4.8554 -4.6255 -4.6255 -4.3547 -4.3547 -1.0761 -1.0761 2.6867 2.6867 5.1519 5.1519 6.2118 6.2118 6.8906 6.8906 7.5129 7.5129 8.8800 8.8800 9.6104 9.6104 9.9871 9.9871 10.1722 10.1722 k = 0.2231 0.5269-0.0000 ( 3451 PWs) bands (ev): -20.0123 -20.0123 -19.9451 -19.9451 -6.7716 -6.7716 -6.6466 -6.6466 -4.9411 -4.9411 -4.8586 -4.8586 -4.6219 -4.6219 -4.3585 -4.3585 -1.0657 -1.0657 2.6989 2.6989 5.1697 5.1697 6.1988 6.1988 6.8661 6.8661 7.4768 7.4768 8.9092 8.9092 9.6017 9.6017 9.9154 9.9154 10.1514 10.1514 k = 0.2311 0.5457-0.0000 ( 3447 PWs) bands (ev): -20.0108 -20.0108 -19.9465 -19.9465 -6.7689 -6.7689 -6.6516 -6.6516 -4.9425 -4.9425 -4.8598 -4.8598 -4.6181 -4.6181 -4.3625 -4.3625 -1.0575 -1.0575 2.7085 2.7085 5.1924 5.1924 6.1875 6.1875 6.8481 6.8481 7.4396 7.4396 8.9286 8.9286 9.5967 9.5967 9.8389 9.8389 10.1359 10.1359 k = 0.2391 0.5645-0.0000 ( 3447 PWs) bands (ev): -20.0094 -20.0094 -19.9479 -19.9479 -6.7662 -6.7662 -6.6561 -6.6561 -4.9448 -4.9448 -4.8591 -4.8591 -4.6141 -4.6141 -4.3666 -4.3666 -1.0515 -1.0515 2.7151 2.7151 5.2200 5.2200 6.1780 6.1780 6.8369 6.8369 7.4016 7.4016 8.9372 8.9372 9.5949 9.5949 9.7596 9.7596 10.1264 10.1264 k = 0.2470 0.5833-0.0000 ( 3443 PWs) bands (ev): -20.0079 -20.0079 -19.9494 -19.9494 -6.7636 -6.7636 -6.6601 -6.6601 -4.9477 -4.9477 -4.8569 -4.8569 -4.6101 -4.6101 -4.3709 -4.3709 -1.0476 -1.0476 2.7188 2.7188 5.2522 5.2522 6.1704 6.1704 6.8326 6.8326 7.3634 7.3634 8.9342 8.9342 9.5935 9.5935 9.6812 9.6812 10.1238 10.1238 k = 0.2550 0.6021-0.0000 ( 3443 PWs) bands (ev): -20.0065 -20.0065 -19.9508 -19.9508 -6.7611 -6.7611 -6.6634 -6.6634 -4.9508 -4.9508 -4.8534 -4.8534 -4.6059 -4.6059 -4.3752 -4.3752 -1.0459 -1.0459 2.7194 2.7194 5.2887 5.2887 6.1646 6.1646 6.8355 6.8355 7.3254 7.3254 8.9195 8.9195 9.5676 9.5676 9.6297 9.6297 10.1283 10.1283 k = 0.2630 0.6210-0.0000 ( 3447 PWs) bands (ev): -20.0050 -20.0050 -19.9523 -19.9523 -6.7585 -6.7585 -6.6662 -6.6662 -4.9540 -4.9540 -4.8490 -4.8490 -4.6018 -4.6018 -4.3797 -4.3797 -1.0462 -1.0462 2.7169 2.7169 5.3292 5.3292 6.1608 6.1608 6.8454 6.8454 7.2880 7.2880 8.8936 8.8936 9.4927 9.4927 9.6300 9.6300 10.1399 10.1399 k = 0.2709 0.6398-0.0000 ( 3453 PWs) bands (ev): -20.0037 -20.0037 -19.9538 -19.9538 -6.7561 -6.7561 -6.6683 -6.6683 -4.9570 -4.9570 -4.8439 -4.8439 -4.5977 -4.5977 -4.3843 -4.3843 -1.0484 -1.0484 2.7114 2.7114 5.3735 5.3735 6.1589 6.1589 6.8625 6.8625 7.2515 7.2515 8.8576 8.8576 9.4080 9.4080 9.6436 9.6436 10.1580 10.1580 k = 0.2789 0.6586-0.0000 ( 3449 PWs) bands (ev): -20.0023 -20.0023 -19.9553 -19.9553 -6.7536 -6.7536 -6.6699 -6.6699 -4.9596 -4.9596 -4.8381 -4.8381 -4.5936 -4.5936 -4.3890 -4.3890 -1.0524 -1.0524 2.7029 2.7029 5.4212 5.4212 6.1591 6.1591 6.8868 6.8868 7.2163 7.2163 8.8128 8.8128 9.3215 9.3215 9.6628 9.6628 10.1820 10.1820 k = 0.2869 0.6774-0.0000 ( 3453 PWs) bands (ev): -20.0010 -20.0010 -19.9568 -19.9568 -6.7513 -6.7513 -6.6709 -6.6709 -4.9616 -4.9616 -4.8320 -4.8320 -4.5896 -4.5896 -4.3937 -4.3937 -1.0581 -1.0581 2.6915 2.6915 5.4719 5.4719 6.1611 6.1611 6.9179 6.9179 7.1828 7.1828 8.7607 8.7607 9.2349 9.2349 9.6866 9.6866 10.2109 10.2109 k = 0.2948 0.6962-0.0000 ( 3455 PWs) bands (ev): -19.9997 -19.9997 -19.9583 -19.9583 -6.7489 -6.7489 -6.6714 -6.6714 -4.9632 -4.9632 -4.8257 -4.8257 -4.5858 -4.5858 -4.3985 -4.3985 -1.0654 -1.0654 2.6774 2.6774 5.5252 5.5252 6.1651 6.1651 6.9558 6.9558 7.1516 7.1516 8.7029 8.7029 9.1488 9.1488 9.7145 9.7145 10.2440 10.2440 k = 0.2948 0.6962-0.0000 ( 3455 PWs) bands (ev): -19.9997 -19.9997 -19.9583 -19.9583 -6.7489 -6.7489 -6.6714 -6.6714 -4.9632 -4.9632 -4.8257 -4.8257 -4.5858 -4.5858 -4.3985 -4.3985 -1.0654 -1.0654 2.6774 2.6774 5.5252 5.5252 6.1651 6.1651 6.9558 6.9558 7.1516 7.1516 8.7029 8.7029 9.1488 9.1488 9.7145 9.7145 10.2440 10.2440 k = 0.2752 0.6962-0.0000 ( 3454 PWs) bands (ev): -20.0002 -20.0002 -19.9577 -19.9577 -6.7498 -6.7498 -6.6712 -6.6712 -4.9625 -4.9625 -4.8284 -4.8284 -4.5870 -4.5870 -4.3967 -4.3967 -1.0625 -1.0625 2.6827 2.6827 5.5057 5.5057 6.1635 6.1635 6.9382 6.9382 7.1640 7.1640 8.7257 8.7257 9.1822 9.1822 9.7011 9.7011 10.2349 10.2349 k = 0.2555 0.6962-0.0000 ( 3447 PWs) bands (ev): -20.0008 -20.0008 -19.9569 -19.9569 -6.7508 -6.7508 -6.6709 -6.6709 -4.9615 -4.9615 -4.8318 -4.8318 -4.5879 -4.5879 -4.3949 -4.3949 -1.0599 -1.0599 2.6869 2.6869 5.4880 5.4880 6.1626 6.1626 6.9176 6.9176 7.1771 7.1771 8.7490 8.7490 9.2176 9.2176 9.6834 9.6834 10.2347 10.2347 k = 0.2359 0.6962-0.0000 ( 3452 PWs) bands (ev): -20.0015 -20.0015 -19.9562 -19.9562 -6.7517 -6.7517 -6.6705 -6.6705 -4.9602 -4.9602 -4.8357 -4.8357 -4.5883 -4.5883 -4.3932 -4.3932 -1.0576 -1.0576 2.6902 2.6902 5.4726 5.4726 6.1622 6.1622 6.8957 6.8957 7.1893 7.1893 8.7723 8.7723 9.2538 9.2538 9.6622 9.6622 10.2445 10.2445 k = 0.2162 0.6962-0.0000 ( 3447 PWs) bands (ev): -20.0023 -20.0023 -19.9554 -19.9554 -6.7526 -6.7526 -6.6701 -6.6701 -4.9584 -4.9584 -4.8402 -4.8402 -4.5884 -4.5884 -4.3916 -4.3916 -1.0556 -1.0556 2.6925 2.6925 5.4595 5.4595 6.1623 6.1623 6.8735 6.8735 7.1995 7.1995 8.7952 8.7952 9.2898 9.2898 9.6382 9.6382 10.2651 10.2651 k = 0.1966 0.6962-0.0000 ( 3449 PWs) bands (ev): -20.0030 -20.0030 -19.9546 -19.9546 -6.7534 -6.7534 -6.6697 -6.6697 -4.9563 -4.9563 -4.8451 -4.8451 -4.5881 -4.5881 -4.3902 -4.3902 -1.0537 -1.0537 2.6940 2.6940 5.4486 5.4486 6.1627 6.1627 6.8517 6.8517 7.2075 7.2075 8.8173 8.8173 9.3246 9.3246 9.6125 9.6125 10.2969 10.2969 k = 0.1769 0.6962-0.0000 ( 3446 PWs) bands (ev): -20.0037 -20.0037 -19.9538 -19.9538 -6.7541 -6.7541 -6.6693 -6.6693 -4.9539 -4.9539 -4.8504 -4.8504 -4.5875 -4.5875 -4.3889 -4.3889 -1.0520 -1.0520 2.6947 2.6947 5.4398 5.4398 6.1634 6.1634 6.8308 6.8308 7.2133 7.2133 8.8379 8.8379 9.3576 9.3576 9.5863 9.5863 10.3398 10.3398 k = 0.1572 0.6962-0.0000 ( 3438 PWs) bands (ev): -20.0044 -20.0044 -19.9531 -19.9531 -6.7547 -6.7547 -6.6689 -6.6689 -4.9511 -4.9511 -4.8560 -4.8560 -4.5867 -4.5867 -4.3877 -4.3877 -1.0506 -1.0506 2.6949 2.6949 5.4331 5.4331 6.1643 6.1643 6.8110 6.8110 7.2170 7.2170 8.8567 8.8567 9.3881 9.3881 9.5606 9.5606 10.3933 10.3933 k = 0.1376 0.6962-0.0000 ( 3436 PWs) bands (ev): -20.0050 -20.0050 -19.9524 -19.9524 -6.7553 -6.7553 -6.6686 -6.6686 -4.9480 -4.9480 -4.8617 -4.8617 -4.5858 -4.5858 -4.3867 -4.3867 -1.0493 -1.0493 2.6946 2.6946 5.4280 5.4280 6.1653 6.1653 6.7929 6.7929 7.2191 7.2191 8.8733 8.8733 9.4154 9.4154 9.5369 9.5369 10.4563 10.4563 k = 0.1179 0.6962-0.0000 ( 3438 PWs) bands (ev): -20.0056 -20.0056 -19.9517 -19.9517 -6.7557 -6.7557 -6.6683 -6.6683 -4.9447 -4.9447 -4.8676 -4.8676 -4.5849 -4.5849 -4.3859 -4.3859 -1.0482 -1.0482 2.6940 2.6940 5.4244 5.4244 6.1664 6.1664 6.7765 6.7765 7.2199 7.2199 8.8874 8.8874 9.4381 9.4381 9.5172 9.5172 10.5277 10.5277 k = 0.0983 0.6962-0.0000 ( 3442 PWs) bands (ev): -20.0061 -20.0061 -19.9512 -19.9512 -6.7561 -6.7561 -6.6681 -6.6681 -4.9412 -4.9412 -4.8733 -4.8733 -4.5839 -4.5839 -4.3852 -4.3852 -1.0472 -1.0472 2.6933 2.6933 5.4220 5.4220 6.1675 6.1675 6.7622 6.7622 7.2198 7.2198 8.8990 8.8990 9.4520 9.4520 9.5059 9.5059 10.6055 10.6055 k = 0.0786 0.6962-0.0000 ( 3441 PWs) bands (ev): -20.0066 -20.0066 -19.9507 -19.9507 -6.7563 -6.7563 -6.6680 -6.6680 -4.9376 -4.9376 -4.8788 -4.8788 -4.5831 -4.5831 -4.3846 -4.3846 -1.0465 -1.0465 2.6924 2.6924 5.4205 5.4205 6.1685 6.1685 6.7501 6.7501 7.2192 7.2192 8.9082 8.9082 9.4518 9.4518 9.5085 9.5085 10.6875 10.6875 k = 0.0590 0.6962-0.0000 ( 3443 PWs) bands (ev): -20.0069 -20.0069 -19.9504 -19.9504 -6.7565 -6.7565 -6.6678 -6.6678 -4.9340 -4.9340 -4.8839 -4.8839 -4.5823 -4.5823 -4.3842 -4.3842 -1.0459 -1.0459 2.6917 2.6917 5.4196 5.4196 6.1693 6.1693 6.7406 6.7406 7.2184 7.2184 8.9151 8.9151 9.4439 9.4439 9.5186 9.5186 10.7706 10.7706 k = 0.0393 0.6962-0.0000 ( 3442 PWs) bands (ev): -20.0071 -20.0071 -19.9501 -19.9501 -6.7567 -6.7567 -6.6678 -6.6678 -4.9309 -4.9309 -4.8881 -4.8881 -4.5817 -4.5817 -4.3839 -4.3839 -1.0454 -1.0454 2.6910 2.6910 5.4192 5.4192 6.1699 6.1699 6.7336 6.7336 7.2176 7.2176 8.9199 8.9199 9.4359 9.4359 9.5283 9.5283 10.8488 10.8488 k = 0.0197 0.6962-0.0000 ( 3448 PWs) bands (ev): -20.0073 -20.0073 -19.9500 -19.9500 -6.7568 -6.7568 -6.6677 -6.6677 -4.9287 -4.9287 -4.8910 -4.8910 -4.5814 -4.5814 -4.3837 -4.3837 -1.0452 -1.0452 2.6906 2.6906 5.4190 5.4190 6.1703 6.1703 6.7294 6.7294 7.2171 7.2171 8.9227 8.9227 9.4306 9.4306 9.5347 9.5347 10.9095 10.9095 k = 0.0000 0.6962-0.0000 ( 3450 PWs) bands (ev): -20.0073 -20.0073 -19.9499 -19.9499 -6.7568 -6.7568 -6.6677 -6.6677 -4.9279 -4.9279 -4.8921 -4.8921 -4.5813 -4.5813 -4.3836 -4.3836 -1.0451 -1.0451 2.6905 2.6905 5.4189 5.4189 6.1704 6.1704 6.7280 6.7280 7.2169 7.2169 8.9236 8.9236 9.4287 9.4287 9.5370 9.5370 10.9332 10.9332 k = 0.0000 0.6962-0.0000 ( 3450 PWs) bands (ev): -20.0073 -20.0073 -19.9499 -19.9499 -6.7568 -6.7568 -6.6677 -6.6677 -4.9279 -4.9279 -4.8921 -4.8921 -4.5813 -4.5813 -4.3836 -4.3836 -1.0451 -1.0451 2.6905 2.6905 5.4189 5.4189 6.1704 6.1704 6.7280 6.7280 7.2169 7.2169 8.9236 8.9236 9.4287 9.4287 9.5370 9.5370 10.9332 10.9332 k = 0.0000 0.6962 0.0204 ( 3446 PWs) bands (ev): -20.0073 -20.0073 -19.9499 -19.9499 -6.7568 -6.7568 -6.6678 -6.6678 -4.9287 -4.9287 -4.8911 -4.8911 -4.5818 -4.5818 -4.3840 -4.3840 -1.0443 -1.0443 2.6868 2.6868 5.4208 5.4208 6.1685 6.1685 6.7300 6.7300 7.2156 7.2156 8.9307 8.9307 9.4227 9.4227 9.5362 9.5362 10.9344 10.9344 k = 0.0000 0.6962 0.0408 ( 3446 PWs) bands (ev): -20.0071 -20.0071 -19.9498 -19.9498 -6.7569 -6.7569 -6.6680 -6.6680 -4.9310 -4.9310 -4.8885 -4.8885 -4.5833 -4.5833 -4.3851 -4.3851 -1.0420 -1.0420 2.6756 2.6756 5.4265 5.4265 6.1628 6.1628 6.7362 6.7362 7.2118 7.2118 8.9518 8.9518 9.4049 9.4049 9.5342 9.5342 10.9382 10.9382 k = 0.0000 0.6962 0.0611 ( 3444 PWs) bands (ev): -20.0067 -20.0067 -19.9498 -19.9498 -6.7570 -6.7570 -6.6683 -6.6683 -4.9342 -4.9342 -4.8847 -4.8847 -4.5859 -4.5859 -4.3870 -4.3870 -1.0381 -1.0381 2.6571 2.6571 5.4360 5.4360 6.1536 6.1536 6.7461 6.7461 7.2058 7.2058 8.9863 8.9863 9.3759 9.3759 9.5313 9.5313 10.9443 10.9443 k = 0.0000 0.6962 0.0815 ( 3452 PWs) bands (ev): -20.0063 -20.0063 -19.9496 -19.9496 -6.7572 -6.7572 -6.6689 -6.6689 -4.9381 -4.9381 -4.8801 -4.8801 -4.5895 -4.5895 -4.3896 -4.3896 -1.0326 -1.0326 2.6314 2.6314 5.4492 5.4492 6.1416 6.1416 6.7596 6.7596 7.1978 7.1978 9.0331 9.0331 9.3371 9.3371 9.5277 9.5277 10.9522 10.9522 k = 0.0000 0.6962 0.1019 ( 3454 PWs) bands (ev): -20.0057 -20.0057 -19.9495 -19.9495 -6.7574 -6.7574 -6.6695 -6.6695 -4.9423 -4.9423 -4.8750 -4.8750 -4.5940 -4.5940 -4.3929 -4.3929 -1.0255 -1.0255 2.5988 2.5988 5.4659 5.4659 6.1273 6.1273 6.7759 6.7759 7.1886 7.1886 9.0902 9.0902 9.2906 9.2906 9.5235 9.5235 10.9610 10.9610 k = 0.0000 0.6962 0.1223 ( 3454 PWs) bands (ev): -20.0049 -20.0049 -19.9493 -19.9493 -6.7577 -6.7577 -6.6704 -6.6704 -4.9466 -4.9466 -4.8695 -4.8695 -4.5995 -4.5995 -4.3968 -4.3968 -1.0169 -1.0169 2.5595 2.5595 5.4860 5.4860 6.1115 6.1115 6.7940 6.7940 7.1791 7.1791 9.1534 9.1534 9.2407 9.2407 9.5189 9.5189 10.9690 10.9690 k = 0.0000 0.6962 0.1427 ( 3454 PWs) bands (ev): -20.0041 -20.0041 -19.9491 -19.9491 -6.7581 -6.7581 -6.6714 -6.6714 -4.9509 -4.9509 -4.8638 -4.8638 -4.6058 -4.6058 -4.4014 -4.4014 -1.0066 -1.0066 2.5139 2.5139 5.5092 5.5092 6.0950 6.0950 6.8123 6.8123 7.1708 7.1708 9.1666 9.1666 9.2423 9.2423 9.5147 9.5147 10.9750 10.9750 k = 0.0000 0.6962 0.1631 ( 3454 PWs) bands (ev): -20.0031 -20.0031 -19.9489 -19.9489 -6.7585 -6.7585 -6.6725 -6.6725 -4.9553 -4.9553 -4.8578 -4.8578 -4.6129 -4.6129 -4.4065 -4.4065 -0.9948 -0.9948 2.4622 2.4622 5.5352 5.5352 6.0788 6.0788 6.8287 6.8287 7.1657 7.1657 9.1100 9.1100 9.3118 9.3118 9.5143 9.5143 10.9789 10.9789 k = 0.0000 0.6962 0.1834 ( 3458 PWs) bands (ev): -20.0020 -20.0020 -19.9486 -19.9486 -6.7590 -6.7590 -6.6739 -6.6739 -4.9595 -4.9595 -4.8517 -4.8517 -4.6208 -4.6208 -4.4121 -4.4121 -0.9813 -0.9813 2.4051 2.4051 5.5636 5.5636 6.0635 6.0635 6.8404 6.8404 7.1665 7.1665 9.0470 9.0470 9.3743 9.3743 9.5283 9.5283 10.9824 10.9824 k = 0.0000 0.6962 0.2038 ( 3460 PWs) bands (ev): -20.0008 -20.0008 -19.9484 -19.9484 -6.7595 -6.7595 -6.6754 -6.6754 -4.9636 -4.9636 -4.8454 -4.8454 -4.6294 -4.6294 -4.4182 -4.4182 -0.9662 -0.9662 2.3428 2.3428 5.5938 5.5938 6.0501 6.0501 6.8445 6.8445 7.1758 7.1758 8.9825 8.9825 9.4046 9.4046 9.5765 9.5765 10.9870 10.9870 k = 0.0000 0.6962 0.2242 ( 3470 PWs) bands (ev): -19.9995 -19.9995 -19.9481 -19.9481 -6.7600 -6.7600 -6.6771 -6.6771 -4.9676 -4.9676 -4.8391 -4.8391 -4.6386 -4.6386 -4.4247 -4.4247 -0.9494 -0.9494 2.2758 2.2758 5.6250 5.6250 6.0397 6.0397 6.8394 6.8394 7.1951 7.1951 8.9178 8.9178 9.4046 9.4046 9.6547 9.6547 10.9936 10.9936 k = 0.0000 0.6962 0.2446 ( 3470 PWs) bands (ev): -19.9981 -19.9981 -19.9478 -19.9478 -6.7607 -6.7607 -6.6791 -6.6791 -4.9713 -4.9713 -4.8327 -4.8327 -4.6482 -4.6482 -4.4316 -4.4316 -0.9310 -0.9310 2.2047 2.2047 5.6562 5.6562 6.0332 6.0332 6.8252 6.8252 7.2239 7.2239 8.8540 8.8540 9.3909 9.3909 9.7448 9.7448 11.0027 11.0027 k = 0.0000 0.6962 0.2650 ( 3470 PWs) bands (ev): -19.9966 -19.9966 -19.9476 -19.9476 -6.7613 -6.7613 -6.6812 -6.6812 -4.9749 -4.9749 -4.8262 -4.8262 -4.6583 -4.6583 -4.4387 -4.4387 -0.9108 -0.9108 2.1298 2.1298 5.6862 5.6862 6.0321 6.0321 6.8031 6.8031 7.2606 7.2606 8.7918 8.7918 9.3707 9.3707 9.8384 9.8384 11.0143 11.0143 k = 0.0000 0.6962 0.2854 ( 3466 PWs) bands (ev): -19.9950 -19.9950 -19.9473 -19.9473 -6.7620 -6.7620 -6.6835 -6.6835 -4.9782 -4.9782 -4.8199 -4.8199 -4.6687 -4.6687 -4.4461 -4.4461 -0.8889 -0.8889 2.0517 2.0517 5.7134 5.7134 6.0378 6.0378 6.7751 6.7751 7.3028 7.3028 8.7320 8.7320 9.3466 9.3466 9.9317 9.9317 11.0285 11.0285 k = 0.0000 0.6962 0.3057 ( 3468 PWs) bands (ev): -19.9933 -19.9933 -19.9470 -19.9470 -6.7628 -6.7628 -6.6860 -6.6860 -4.9812 -4.9812 -4.8136 -4.8136 -4.6792 -4.6792 -4.4537 -4.4537 -0.8653 -0.8653 1.9709 1.9709 5.7363 5.7363 6.0515 6.0515 6.7426 6.7426 7.3484 7.3484 8.6754 8.6754 9.3196 9.3196 10.0229 10.0229 11.0453 11.0453 k = 0.0000 0.6962 0.3261 ( 3466 PWs) bands (ev): -19.9916 -19.9916 -19.9468 -19.9468 -6.7636 -6.7636 -6.6887 -6.6887 -4.9839 -4.9839 -4.8076 -4.8076 -4.6896 -4.6896 -4.4615 -4.4615 -0.8399 -0.8399 1.8877 1.8877 5.7542 5.7542 6.0740 6.0740 6.7068 6.7068 7.3956 7.3956 8.6226 8.6226 9.2906 9.2906 10.1107 10.1107 11.0648 11.0648 k = 0.0000 0.6962 0.3465 ( 3466 PWs) bands (ev): -19.9898 -19.9898 -19.9465 -19.9465 -6.7644 -6.7644 -6.6916 -6.6916 -4.9863 -4.9863 -4.8021 -4.8021 -4.6998 -4.6998 -4.4694 -4.4694 -0.8128 -0.8128 1.8026 1.8026 5.7671 5.7671 6.1049 6.1049 6.6686 6.6686 7.4423 7.4423 8.5745 8.5745 9.2602 9.2602 10.1945 10.1945 11.0870 11.0870 k = 0.0000 0.6962 0.3669 ( 3462 PWs) bands (ev): -19.9880 -19.9880 -19.9463 -19.9463 -6.7652 -6.7652 -6.6947 -6.6947 -4.9883 -4.9883 -4.7972 -4.7972 -4.7094 -4.7094 -4.4773 -4.4773 -0.7838 -0.7838 1.7160 1.7160 5.7759 5.7759 6.1430 6.1430 6.6288 6.6288 7.4869 7.4869 8.5323 8.5323 9.2289 9.2289 10.2739 10.2739 11.1117 11.1117 k = 0.0000 0.6962 0.3873 ( 3456 PWs) bands (ev): -19.9861 -19.9861 -19.9462 -19.9462 -6.7660 -6.7660 -6.6980 -6.6980 -4.9900 -4.9900 -4.7937 -4.7937 -4.7177 -4.7177 -4.4853 -4.4853 -0.7530 -0.7530 1.6282 1.6282 5.7817 5.7817 6.1869 6.1869 6.5880 6.5880 7.5273 7.5273 8.4970 8.4970 9.1972 9.1972 10.3487 10.3487 11.1389 11.1389 k = 0.0000 0.6962 0.4077 ( 3460 PWs) bands (ev): -19.9842 -19.9842 -19.9461 -19.9461 -6.7667 -6.7667 -6.7014 -6.7014 -4.9912 -4.9912 -4.7921 -4.7921 -4.7240 -4.7240 -4.4933 -4.4933 -0.7203 -0.7203 1.5397 1.5397 5.7858 5.7858 6.2350 6.2350 6.5469 6.5469 7.5618 7.5618 8.4697 8.4697 9.1654 9.1654 10.4190 10.4190 11.1681 11.1681 k = 0.0000 0.6962 0.4280 ( 3464 PWs) bands (ev): -19.9823 -19.9823 -19.9460 -19.9460 -6.7675 -6.7675 -6.7049 -6.7049 -4.9920 -4.9920 -4.7932 -4.7932 -4.7275 -4.7275 -4.5014 -4.5014 -0.6857 -0.6857 1.4507 1.4507 5.7890 5.7890 6.2858 6.2858 6.5060 6.5060 7.5885 7.5885 8.4516 8.4516 9.1340 9.1340 10.4852 10.4852 11.1988 11.1988 k = 0.0000 0.6962 0.4484 ( 3466 PWs) bands (ev): -19.9803 -19.9803 -19.9460 -19.9460 -6.7682 -6.7682 -6.7086 -6.7086 -4.9923 -4.9923 -4.7974 -4.7974 -4.7278 -4.7278 -4.5094 -4.5094 -0.6491 -0.6491 1.3616 1.3616 5.7919 5.7919 6.3368 6.3368 6.4673 6.4673 7.6061 7.6061 8.4433 8.4433 9.1034 9.1034 10.5475 10.5475 11.2301 11.2301 k = 0.0000 0.6962 0.4688 ( 3470 PWs) bands (ev): -19.9784 -19.9784 -19.9460 -19.9460 -6.7688 -6.7688 -6.7123 -6.7123 -4.9921 -4.9921 -4.8042 -4.8042 -4.7255 -4.7255 -4.5174 -4.5174 -0.6107 -0.6107 1.2726 1.2726 5.7950 5.7950 6.3769 6.3769 6.4414 6.4414 7.6138 7.6138 8.4449 8.4449 9.0737 9.0737 10.6062 10.6062 11.2618 11.2618 k = 0.0000 0.6962 0.4892 ( 3472 PWs) bands (ev): -19.9764 -19.9764 -19.9461 -19.9461 -6.7693 -6.7693 -6.7162 -6.7162 -4.9915 -4.9915 -4.8127 -4.8127 -4.7212 -4.7212 -4.5253 -4.5253 -0.5702 -0.5702 1.1840 1.1840 5.7987 5.7987 6.3657 6.3657 6.4684 6.4684 7.6118 7.6118 8.4557 8.4557 9.0452 9.0452 10.6619 10.6619 11.2938 11.2938 k = 0.0000 0.6962 0.5096 ( 3474 PWs) bands (ev): -19.9745 -19.9745 -19.9463 -19.9463 -6.7698 -6.7698 -6.7200 -6.7200 -4.9903 -4.9903 -4.8222 -4.8222 -4.7157 -4.7157 -4.5333 -4.5333 -0.5277 -0.5277 1.0959 1.0959 5.8032 5.8032 6.3305 6.3305 6.5209 6.5209 7.6010 7.6010 8.4740 8.4740 9.0180 9.0180 10.7150 10.7150 11.3262 11.3262 k = 0.0000 0.6962 0.5300 ( 3470 PWs) bands (ev): -19.9725 -19.9725 -19.9465 -19.9465 -6.7701 -6.7701 -6.7239 -6.7239 -4.9886 -4.9886 -4.8323 -4.8323 -4.7094 -4.7094 -4.5411 -4.5411 -0.4832 -0.4832 1.0087 1.0087 5.8086 5.8086 6.2927 6.2927 6.5770 6.5770 7.5828 7.5828 8.4982 8.4982 8.9923 8.9923 10.7660 10.7660 11.3591 11.3591 k = 0.0000 0.6962 0.5503 ( 3460 PWs) bands (ev): -19.9706 -19.9706 -19.9468 -19.9468 -6.7702 -6.7702 -6.7278 -6.7278 -4.9864 -4.9864 -4.8426 -4.8426 -4.7026 -4.7026 -4.5490 -4.5490 -0.4367 -0.4367 0.9225 0.9225 5.8151 5.8151 6.2552 6.2552 6.6340 6.6340 7.5584 7.5584 8.5262 8.5262 8.9682 8.9682 10.8152 10.8152 11.3925 11.3925 k = 0.0000 0.6962 0.5707 ( 3464 PWs) bands (ev): -19.9688 -19.9688 -19.9472 -19.9472 -6.7702 -6.7702 -6.7317 -6.7317 -4.9836 -4.9836 -4.8530 -4.8530 -4.6954 -4.6954 -4.5568 -4.5568 -0.3881 -0.3881 0.8374 0.8374 5.8228 5.8228 6.2185 6.2185 6.6909 6.6909 7.5293 7.5293 8.5563 8.5563 8.9456 8.9456 10.8632 10.8632 11.4263 11.4263 k = 0.0000 0.6962 0.5911 ( 3468 PWs) bands (ev): -19.9669 -19.9669 -19.9477 -19.9477 -6.7700 -6.7700 -6.7354 -6.7354 -4.9804 -4.9804 -4.8632 -4.8632 -4.6881 -4.6881 -4.5646 -4.5646 -0.3374 -0.3374 0.7537 0.7537 5.8317 5.8317 6.1831 6.1831 6.7474 6.7474 7.4965 7.4965 8.5871 8.5871 8.9245 8.9245 10.9103 10.9103 11.4602 11.4602 k = 0.0000 0.6962 0.6115 ( 3458 PWs) bands (ev): -19.9652 -19.9652 -19.9482 -19.9482 -6.7696 -6.7696 -6.7391 -6.7391 -4.9766 -4.9766 -4.8734 -4.8734 -4.6806 -4.6806 -4.5724 -4.5724 -0.2846 -0.2846 0.6714 0.6714 5.8419 5.8419 6.1491 6.1491 6.8031 6.8031 7.4608 7.4608 8.6175 8.6175 8.9047 8.9047 10.9571 10.9571 11.4939 11.4939 k = 0.0000 0.6962 0.6319 ( 3454 PWs) bands (ev): -19.9634 -19.9634 -19.9489 -19.9489 -6.7690 -6.7690 -6.7427 -6.7427 -4.9722 -4.9722 -4.8833 -4.8833 -4.6730 -4.6730 -4.5801 -4.5801 -0.2297 -0.2297 0.5907 0.5907 5.8536 5.8536 6.1165 6.1165 6.8580 6.8580 7.4229 7.4229 8.6467 8.6467 8.8862 8.8862 11.0039 11.0039 11.5268 11.5268 k = 0.0000 0.6962 0.6522 ( 3456 PWs) bands (ev): -19.9618 -19.9618 -19.9496 -19.9496 -6.7681 -6.7681 -6.7461 -6.7461 -4.9674 -4.9674 -4.8929 -4.8929 -4.6653 -4.6653 -4.5878 -4.5878 -0.1727 -0.1727 0.5116 0.5116 5.8666 5.8666 6.0855 6.0855 6.9118 6.9118 7.3831 7.3831 8.6743 8.6743 8.8686 8.8686 11.0510 11.0510 11.5577 11.5577 k = 0.0000 0.6962 0.6726 ( 3460 PWs) bands (ev): -19.9602 -19.9602 -19.9504 -19.9504 -6.7670 -6.7670 -6.7493 -6.7493 -4.9620 -4.9620 -4.9022 -4.9022 -4.6575 -4.6575 -4.5956 -4.5956 -0.1135 -0.1135 0.4343 0.4343 5.8812 5.8812 6.0561 6.0561 6.9645 6.9645 7.3417 7.3417 8.7000 8.7000 8.8517 8.8517 11.0987 11.0987 11.5186 11.5186 k = 0.0000 0.6962 0.6930 ( 3458 PWs) bands (ev): -19.9587 -19.9587 -19.9513 -19.9513 -6.7657 -6.7657 -6.7524 -6.7524 -4.9561 -4.9561 -4.9111 -4.9111 -4.6498 -4.6498 -4.6033 -4.6033 -0.0523 -0.0523 0.3589 0.3589 5.8973 5.8973 6.0284 6.0284 7.0160 7.0160 7.2990 7.2990 8.7237 8.7237 8.8352 8.8352 11.1472 11.1472 11.4628 11.4628 k = 0.0000 0.6962 0.7134 ( 3454 PWs) bands (ev): -19.9573 -19.9573 -19.9523 -19.9523 -6.7641 -6.7641 -6.7552 -6.7552 -4.9498 -4.9498 -4.9197 -4.9197 -4.6420 -4.6420 -4.6110 -4.6110 0.0111 0.0111 0.2853 0.2853 5.9150 5.9150 6.0023 6.0023 7.0663 7.0663 7.2549 7.2549 8.7455 8.7455 8.8187 8.8187 11.1968 11.1968 11.4074 11.4074 k = 0.0000 0.6962 0.7338 ( 3454 PWs) bands (ev): -19.9559 -19.9559 -19.9534 -19.9534 -6.7622 -6.7622 -6.7578 -6.7578 -4.9429 -4.9429 -4.9279 -4.9279 -4.6343 -4.6343 -4.6188 -4.6188 0.0766 0.0766 0.2137 0.2137 5.9344 5.9344 5.9780 5.9780 7.1153 7.1153 7.2096 7.2096 8.7656 8.7656 8.8018 8.8018 11.2476 11.2476 11.3529 11.3529 k = 0.0000 0.6962 0.7542 ( 3460 PWs) bands (ev): -19.9546 -19.9546 -19.9546 -19.9546 -6.7601 -6.7601 -6.7601 -6.7601 -4.9356 -4.9356 -4.9356 -4.9356 -4.6265 -4.6265 -4.6265 -4.6265 0.1441 0.1441 0.1441 0.1441 5.9553 5.9553 5.9553 5.9553 7.1631 7.1631 7.1631 7.1631 8.7843 8.7843 8.7843 8.7843 11.2996 11.2996 11.2996 11.2996 k = 0.0000 0.6962 0.7542 ( 3460 PWs) bands (ev): -19.9546 -19.9546 -19.9546 -19.9546 -6.7601 -6.7601 -6.7601 -6.7601 -4.9356 -4.9356 -4.9356 -4.9356 -4.6265 -4.6265 -4.6265 -4.6265 0.1441 0.1441 0.1441 0.1441 5.9553 5.9553 5.9553 5.9553 7.1631 7.1631 7.1631 7.1631 8.7843 8.7843 8.7843 8.7843 11.2996 11.2996 11.2996 11.2996 k = 0.0197 0.6962 0.7542 ( 3458 PWs) bands (ev): -19.9546 -19.9546 -19.9546 -19.9546 -6.7603 -6.7603 -6.7600 -6.7600 -4.9439 -4.9439 -4.9272 -4.9272 -4.6358 -4.6358 -4.6173 -4.6173 0.1421 0.1421 0.1467 0.1467 5.9502 5.9502 5.9570 5.9570 7.1639 7.1639 7.1655 7.1655 8.7846 8.7846 8.7854 8.7854 11.2973 11.2973 11.3002 11.3002 k = 0.0393 0.6962 0.7542 ( 3460 PWs) bands (ev): -19.9546 -19.9546 -19.9546 -19.9546 -6.7606 -6.7606 -6.7599 -6.7599 -4.9519 -4.9519 -4.9187 -4.9187 -4.6451 -4.6451 -4.6083 -4.6083 0.1408 0.1408 0.1498 0.1498 5.9417 5.9417 5.9552 5.9552 7.1678 7.1678 7.1709 7.1709 8.7862 8.7862 8.7878 8.7878 11.2927 11.2927 11.2984 11.2984 k = 0.0590 0.6962 0.7542 ( 3460 PWs) bands (ev): -19.9546 -19.9546 -19.9546 -19.9546 -6.7609 -6.7609 -6.7598 -6.7598 -4.9597 -4.9597 -4.9101 -4.9101 -4.6542 -4.6542 -4.5995 -4.5995 0.1400 0.1400 0.1535 0.1535 5.9302 5.9302 5.9501 5.9501 7.1747 7.1747 7.1791 7.1791 8.7891 8.7891 8.7916 8.7916 11.2842 11.2842 11.2926 11.2926 k = 0.0786 0.6962 0.7542 ( 3464 PWs) bands (ev): -19.9546 -19.9546 -19.9546 -19.9546 -6.7613 -6.7613 -6.7598 -6.7598 -4.9671 -4.9671 -4.9017 -4.9017 -4.6633 -4.6633 -4.5910 -4.5910 0.1398 0.1398 0.1577 0.1577 5.9160 5.9160 5.9418 5.9418 7.1843 7.1843 7.1896 7.1896 8.7933 8.7933 8.7966 8.7966 11.2688 11.2688 11.2798 11.2798 k = 0.0983 0.6962 0.7542 ( 3468 PWs) bands (ev): -19.9547 -19.9547 -19.9547 -19.9547 -6.7617 -6.7617 -6.7599 -6.7599 -4.9741 -4.9741 -4.8935 -4.8935 -4.6720 -4.6720 -4.5829 -4.5829 0.1403 0.1403 0.1623 0.1623 5.8996 5.8996 5.9309 5.9309 7.1961 7.1961 7.2020 7.2020 8.7986 8.7986 8.8028 8.8028 11.2429 11.2429 11.2567 11.2567 k = 0.1179 0.6962 0.7542 ( 3472 PWs) bands (ev): -19.9547 -19.9547 -19.9547 -19.9547 -6.7621 -6.7621 -6.7600 -6.7600 -4.9807 -4.9807 -4.8856 -4.8856 -4.6802 -4.6802 -4.5751 -4.5751 0.1413 0.1413 0.1672 0.1672 5.8815 5.8815 5.9177 5.9177 7.2094 7.2094 7.2157 7.2157 8.8050 8.8050 8.8100 8.8100 11.2045 11.2045 11.2212 11.2212 k = 0.1376 0.6962 0.7542 ( 3470 PWs) bands (ev): -19.9547 -19.9547 -19.9547 -19.9547 -6.7625 -6.7625 -6.7602 -6.7602 -4.9868 -4.9868 -4.8782 -4.8782 -4.6879 -4.6879 -4.5679 -4.5679 0.1428 0.1428 0.1725 0.1725 5.8624 5.8624 5.9028 5.9028 7.2239 7.2239 7.2302 7.2302 8.8122 8.8122 8.8180 8.8180 11.1543 11.1543 11.1737 11.1737 k = 0.1572 0.6962 0.7542 ( 3466 PWs) bands (ev): -19.9547 -19.9547 -19.9547 -19.9547 -6.7629 -6.7629 -6.7604 -6.7604 -4.9923 -4.9923 -4.8715 -4.8715 -4.6949 -4.6949 -4.5611 -4.5611 0.1448 0.1448 0.1779 0.1779 5.8426 5.8426 5.8867 5.8867 7.2388 7.2388 7.2449 7.2449 8.8200 8.8200 8.8266 8.8266 11.0958 11.0958 11.1174 11.1174 k = 0.1769 0.6962 0.7542 ( 3466 PWs) bands (ev): -19.9547 -19.9547 -19.9547 -19.9547 -6.7633 -6.7633 -6.7607 -6.7607 -4.9973 -4.9973 -4.8655 -4.8655 -4.7009 -4.7009 -4.5549 -4.5549 0.1473 0.1473 0.1835 0.1835 5.8227 5.8227 5.8699 5.8699 7.2536 7.2536 7.2592 7.2592 8.8282 8.8282 8.8356 8.8356 11.0327 11.0327 11.0560 11.0560 k = 0.1966 0.6962 0.7542 ( 3460 PWs) bands (ev): -19.9547 -19.9547 -19.9547 -19.9547 -6.7637 -6.7637 -6.7610 -6.7610 -5.0017 -5.0017 -4.8606 -4.8606 -4.7058 -4.7058 -4.5492 -4.5492 0.1501 0.1501 0.1892 0.1892 5.8033 5.8033 5.8528 5.8528 7.2677 7.2677 7.2727 7.2727 8.8365 8.8365 8.8445 8.8445 10.9686 10.9686 10.9929 10.9929 k = 0.2162 0.6962 0.7542 ( 3456 PWs) bands (ev): -19.9547 -19.9547 -19.9547 -19.9547 -6.7640 -6.7640 -6.7613 -6.7613 -5.0056 -5.0056 -4.8570 -4.8570 -4.7094 -4.7094 -4.5442 -4.5442 0.1532 0.1532 0.1948 0.1948 5.7847 5.7847 5.8360 5.8360 7.2805 7.2805 7.2848 7.2848 8.8445 8.8445 8.8529 8.8529 10.9060 10.9060 10.9309 10.9309 k = 0.2359 0.6962 0.7542 ( 3460 PWs) bands (ev): -19.9548 -19.9548 -19.9548 -19.9548 -6.7644 -6.7644 -6.7616 -6.7616 -5.0087 -5.0087 -4.8546 -4.8546 -4.7116 -4.7116 -4.5399 -4.5399 0.1566 0.1566 0.2003 0.2003 5.7673 5.7673 5.8199 5.8199 7.2917 7.2917 7.2953 7.2953 8.8517 8.8517 8.8604 8.8604 10.8470 10.8470 10.8720 10.8720 k = 0.2555 0.6962 0.7542 ( 3458 PWs) bands (ev): -19.9548 -19.9548 -19.9548 -19.9548 -6.7646 -6.7646 -6.7620 -6.7620 -5.0113 -5.0113 -4.8537 -4.8537 -4.7123 -4.7123 -4.5362 -4.5362 0.1601 0.1601 0.2055 0.2055 5.7516 5.7516 5.8049 5.8049 7.3008 7.3008 7.3037 7.3037 8.8577 8.8577 8.8665 8.8665 10.7934 10.7934 10.8181 10.8181 k = 0.2752 0.6962 0.7542 ( 3452 PWs) bands (ev): -19.9548 -19.9548 -19.9548 -19.9548 -6.7648 -6.7648 -6.7623 -6.7623 -5.0131 -5.0131 -4.8542 -4.8542 -4.7115 -4.7115 -4.5332 -4.5332 0.1637 0.1637 0.2104 0.2104 5.7378 5.7378 5.7912 5.7912 7.3075 7.3075 7.3098 7.3098 8.8620 8.8620 8.8706 8.8706 10.7463 10.7463 10.7706 10.7706 k = 0.2948 0.6962 0.7542 ( 3458 PWs) bands (ev): -19.9549 -19.9549 -19.9549 -19.9549 -6.7650 -6.7650 -6.7627 -6.7627 -5.0144 -5.0144 -4.8559 -4.8559 -4.7094 -4.7094 -4.5309 -4.5309 0.1674 0.1674 0.2150 0.2150 5.7263 5.7263 5.7793 5.7793 7.3117 7.3117 7.3135 7.3135 8.8641 8.8641 8.8721 8.8721 10.7070 10.7070 10.7307 10.7307 k = 0.2948 0.6962 0.7542 ( 3458 PWs) bands (ev): -19.9549 -19.9549 -19.9549 -19.9549 -6.7650 -6.7650 -6.7627 -6.7627 -5.0144 -5.0144 -4.8559 -4.8559 -4.7094 -4.7094 -4.5309 -4.5309 0.1674 0.1674 0.2150 0.2150 5.7263 5.7263 5.7793 5.7793 7.3117 7.3117 7.3135 7.3135 8.8641 8.8641 8.8721 8.8721 10.7070 10.7070 10.7307 10.7307 k = 0.2869 0.6774 0.7542 ( 3448 PWs) bands (ev): -19.9548 -19.9548 -19.9548 -19.9548 -6.7647 -6.7647 -6.7618 -6.7618 -5.0119 -5.0119 -4.8500 -4.8500 -4.7163 -4.7163 -4.5361 -4.5361 0.1581 0.1581 0.2037 0.2037 5.7539 5.7539 5.8087 5.8087 7.3039 7.3039 7.3069 7.3069 8.8607 8.8607 8.8707 8.8707 10.7977 10.7977 10.8236 10.8236 k = 0.2789 0.6586 0.7542 ( 3456 PWs) bands (ev): -19.9547 -19.9547 -19.9547 -19.9547 -6.7644 -6.7644 -6.7608 -6.7608 -5.0091 -5.0091 -4.8442 -4.8442 -4.7226 -4.7226 -4.5413 -4.5413 0.1497 0.1497 0.1930 0.1930 5.7814 5.7814 5.8382 5.8382 7.2957 7.2957 7.3000 7.3000 8.8548 8.8548 8.8672 8.8672 10.8789 10.8789 10.9078 10.9078 k = 0.2709 0.6398 0.7542 ( 3452 PWs) bands (ev): -19.9547 -19.9547 -19.9547 -19.9547 -6.7641 -6.7641 -6.7599 -6.7599 -5.0061 -5.0061 -4.8389 -4.8389 -4.7283 -4.7283 -4.5466 -4.5466 0.1421 0.1421 0.1831 0.1831 5.8083 5.8083 5.8672 5.8672 7.2869 7.2869 7.2928 7.2928 8.8461 8.8461 8.8612 8.8612 10.9425 10.9425 10.9759 10.9759 k = 0.2630 0.6210 0.7542 ( 3460 PWs) bands (ev): -19.9546 -19.9546 -19.9546 -19.9546 -6.7637 -6.7637 -6.7588 -6.7588 -5.0027 -5.0027 -4.8341 -4.8341 -4.7331 -4.7331 -4.5520 -4.5520 0.1354 0.1354 0.1739 0.1739 5.8345 5.8345 5.8955 5.8955 7.2778 7.2778 7.2852 7.2852 8.8344 8.8344 8.8527 8.8527 10.9767 10.9767 11.0156 11.0156 k = 0.2550 0.6021 0.7542 ( 3460 PWs) bands (ev): -19.9546 -19.9546 -19.9546 -19.9546 -6.7632 -6.7632 -6.7578 -6.7578 -4.9991 -4.9991 -4.8299 -4.8299 -4.7369 -4.7369 -4.5574 -4.5574 0.1298 0.1298 0.1656 0.1656 5.8597 5.8597 5.9228 5.9228 7.2682 7.2682 7.2771 7.2771 8.8199 8.8199 8.8417 8.8417 10.9724 10.9724 11.0152 11.0152 k = 0.2470 0.5833 0.7542 ( 3460 PWs) bands (ev): -19.9546 -19.9546 -19.9546 -19.9546 -6.7628 -6.7628 -6.7566 -6.7566 -4.9953 -4.9953 -4.8267 -4.8267 -4.7395 -4.7395 -4.5628 -4.5628 0.1251 0.1251 0.1582 0.1582 5.8835 5.8835 5.9488 5.9488 7.2580 7.2580 7.2684 7.2684 8.8026 8.8026 8.8284 8.8284 10.9345 10.9345 10.9776 10.9776 k = 0.2391 0.5645 0.7542 ( 3460 PWs) bands (ev): -19.9547 -19.9547 -19.9547 -19.9547 -6.7622 -6.7622 -6.7555 -6.7555 -4.9912 -4.9912 -4.8244 -4.8244 -4.7409 -4.7409 -4.5681 -4.5681 0.1215 0.1215 0.1518 0.1518 5.9057 5.9057 5.9731 5.9731 7.2472 7.2472 7.2590 7.2590 8.7828 8.7828 8.8127 8.8127 10.8770 10.8770 10.9174 10.9174 k = 0.2311 0.5457 0.7542 ( 3464 PWs) bands (ev): -19.9547 -19.9547 -19.9547 -19.9547 -6.7616 -6.7616 -6.7543 -6.7543 -4.9868 -4.9868 -4.8234 -4.8234 -4.7409 -4.7409 -4.5735 -4.5735 0.1191 0.1191 0.1465 0.1465 5.9262 5.9262 5.9954 5.9954 7.2355 7.2355 7.2487 7.2487 8.7609 8.7609 8.7952 8.7952 10.8111 10.8111 10.8479 10.8479 k = 0.2231 0.5269 0.7542 ( 3456 PWs) bands (ev): -19.9548 -19.9548 -19.9548 -19.9548 -6.7610 -6.7610 -6.7531 -6.7531 -4.9823 -4.9823 -4.8234 -4.8234 -4.7395 -4.7395 -4.5789 -4.5789 0.1177 0.1177 0.1422 0.1422 5.9447 5.9447 6.0156 6.0156 7.2229 7.2229 7.2371 7.2371 8.7372 8.7372 8.7759 8.7759 10.7438 10.7438 10.7765 10.7765 k = 0.2151 0.5081 0.7542 ( 3464 PWs) bands (ev): -19.9548 -19.9548 -19.9548 -19.9548 -6.7603 -6.7603 -6.7519 -6.7519 -4.9776 -4.9776 -4.8243 -4.8243 -4.7370 -4.7370 -4.5842 -4.5842 0.1174 0.1174 0.1391 0.1391 5.9610 5.9610 6.0333 6.0333 7.2090 7.2090 7.2242 7.2242 8.7121 8.7121 8.7552 8.7552 10.6789 10.6789 10.7075 10.7075 k = 0.2072 0.4892 0.7542 ( 3462 PWs) bands (ev): -19.9549 -19.9549 -19.9549 -19.9549 -6.7595 -6.7595 -6.7506 -6.7506 -4.9727 -4.9727 -4.8261 -4.8261 -4.7336 -4.7336 -4.5894 -4.5894 0.1183 0.1183 0.1371 0.1371 5.9751 5.9751 6.0483 6.0483 7.1938 7.1938 7.2096 7.2096 8.6861 8.6861 8.7334 8.7334 10.6188 10.6188 10.6436 10.6436 k = 0.1992 0.4704 0.7542 ( 3466 PWs) bands (ev): -19.9550 -19.9550 -19.9550 -19.9550 -6.7586 -6.7586 -6.7493 -6.7493 -4.9676 -4.9676 -4.8284 -4.8284 -4.7294 -4.7294 -4.5946 -4.5946 0.1202 0.1202 0.1362 0.1362 5.9867 5.9867 6.0604 6.0604 7.1772 7.1772 7.1932 7.1932 8.6595 8.6595 8.7106 8.7106 10.5649 10.5649 10.5863 10.5863 k = 0.1912 0.4516 0.7542 ( 3462 PWs) bands (ev): -19.9552 -19.9552 -19.9552 -19.9552 -6.7577 -6.7577 -6.7480 -6.7480 -4.9624 -4.9624 -4.8310 -4.8310 -4.7248 -4.7248 -4.5996 -4.5996 0.1231 0.1231 0.1364 0.1364 5.9960 5.9960 6.0697 6.0697 7.1590 7.1590 7.1750 7.1750 8.6327 8.6327 8.6872 8.6872 10.5184 10.5184 10.5369 10.5369 k = 0.1833 0.4328 0.7542 ( 3474 PWs) bands (ev): -19.9553 -19.9553 -19.9553 -19.9553 -6.7567 -6.7567 -6.7467 -6.7467 -4.9571 -4.9571 -4.8339 -4.8339 -4.7198 -4.7198 -4.6046 -4.6046 0.1271 0.1271 0.1376 0.1376 6.0028 6.0028 6.0759 6.0759 7.1391 7.1391 7.1548 7.1548 8.6059 8.6059 8.6631 8.6631 10.4798 10.4798 10.4959 10.4959 k = 0.1753 0.4140 0.7542 ( 3470 PWs) bands (ev): -19.9554 -19.9554 -19.9554 -19.9554 -6.7557 -6.7557 -6.7455 -6.7455 -4.9518 -4.9518 -4.8369 -4.8369 -4.7147 -4.7147 -4.6094 -4.6094 0.1320 0.1320 0.1399 0.1399 6.0072 6.0072 6.0791 6.0791 7.1176 7.1176 7.1326 7.1326 8.5794 8.5794 8.6388 8.6388 10.4497 10.4497 10.4640 10.4640 k = 0.1673 0.3952 0.7542 ( 3478 PWs) bands (ev): -19.9556 -19.9556 -19.9556 -19.9556 -6.7546 -6.7546 -6.7442 -6.7442 -4.9463 -4.9463 -4.8399 -4.8399 -4.7095 -4.7095 -4.6141 -4.6141 0.1377 0.1377 0.1432 0.1432 6.0092 6.0092 6.0793 6.0793 7.0945 7.0945 7.1084 7.1084 8.5536 8.5536 8.6143 8.6143 10.4281 10.4281 10.4413 10.4413 k = 0.1594 0.3763 0.7542 ( 3466 PWs) bands (ev): -19.9558 -19.9558 -19.9558 -19.9558 -6.7535 -6.7535 -6.7430 -6.7430 -4.9409 -4.9409 -4.8428 -4.8428 -4.7044 -4.7044 -4.6186 -4.6186 0.1442 0.1442 0.1474 0.1474 6.0090 6.0090 6.0766 6.0766 7.0698 7.0698 7.0823 7.0823 8.5287 8.5287 8.5900 8.5900 10.4153 10.4153 10.4278 10.4278 k = 0.1514 0.3575 0.7542 ( 3462 PWs) bands (ev): -19.9559 -19.9559 -19.9559 -19.9559 -6.7524 -6.7524 -6.7417 -6.7417 -4.9354 -4.9354 -4.8456 -4.8456 -4.6994 -4.6994 -4.6229 -4.6229 0.1514 0.1514 0.1525 0.1525 6.0067 6.0067 6.0713 6.0713 7.0436 7.0436 7.0544 7.0544 8.5049 8.5049 8.5660 8.5660 10.4108 10.4108 10.4233 10.4233 k = 0.1434 0.3387 0.7542 ( 3462 PWs) bands (ev): -19.9561 -19.9561 -19.9561 -19.9561 -6.7512 -6.7512 -6.7406 -6.7406 -4.9301 -4.9301 -4.8482 -4.8482 -4.6945 -4.6945 -4.6270 -4.6270 0.1583 0.1583 0.1592 0.1592 6.0025 6.0025 6.0636 6.0636 7.0160 7.0160 7.0250 7.0250 8.4826 8.4826 8.5427 8.5427 10.4145 10.4145 10.4274 10.4274 k = 0.1355 0.3199 0.7542 ( 3462 PWs) bands (ev): -19.9563 -19.9563 -19.9563 -19.9563 -6.7500 -6.7500 -6.7394 -6.7394 -4.9247 -4.9247 -4.8507 -4.8507 -4.6898 -4.6898 -4.6309 -4.6309 0.1648 0.1648 0.1675 0.1675 5.9967 5.9967 6.0539 6.0539 6.9871 6.9871 6.9940 6.9940 8.4619 8.4619 8.5204 8.5204 10.4258 10.4258 10.4394 10.4394 k = 0.1275 0.3011 0.7542 ( 3456 PWs) bands (ev): -19.9565 -19.9565 -19.9565 -19.9565 -6.7487 -6.7487 -6.7384 -6.7384 -4.9195 -4.9195 -4.8531 -4.8531 -4.6854 -4.6854 -4.6345 -4.6345 0.1718 0.1718 0.1761 0.1761 5.9895 5.9895 6.0423 6.0423 6.9570 6.9570 6.9619 6.9619 8.4431 8.4431 8.4994 8.4994 10.4441 10.4441 10.4587 10.4587 k = 0.1195 0.2823 0.7542 ( 3460 PWs) bands (ev): -19.9567 -19.9567 -19.9567 -19.9567 -6.7475 -6.7475 -6.7374 -6.7374 -4.9145 -4.9145 -4.8552 -4.8552 -4.6812 -4.6812 -4.6378 -4.6378 0.1794 0.1794 0.1850 0.1850 5.9813 5.9813 6.0295 6.0295 6.9260 6.9260 6.9288 6.9288 8.4263 8.4263 8.4799 8.4799 10.4686 10.4686 10.4845 10.4845 k = 0.1116 0.2634 0.7542 ( 3468 PWs) bands (ev): -19.9569 -19.9569 -19.9569 -19.9569 -6.7462 -6.7462 -6.7364 -6.7364 -4.9096 -4.9096 -4.8572 -4.8572 -4.6773 -4.6773 -4.6409 -4.6409 0.1872 0.1872 0.1940 0.1940 5.9722 5.9722 6.0157 6.0157 6.8943 6.8943 6.8950 6.8950 8.4116 8.4116 8.4621 8.4621 10.4986 10.4986 10.5158 10.5158 k = 0.1036 0.2446 0.7542 ( 3460 PWs) bands (ev): -19.9570 -19.9570 -19.9570 -19.9570 -6.7450 -6.7450 -6.7356 -6.7356 -4.9050 -4.9050 -4.8589 -4.8589 -4.6738 -4.6738 -4.6436 -4.6436 0.1953 0.1953 0.2030 0.2030 5.9627 5.9627 6.0013 6.0013 6.8609 6.8609 6.8621 6.8621 8.3990 8.3990 8.4462 8.4462 10.5332 10.5332 10.5517 10.5517 k = 0.0956 0.2258 0.7542 ( 3464 PWs) bands (ev): -19.9572 -19.9572 -19.9572 -19.9572 -6.7438 -6.7438 -6.7348 -6.7348 -4.9006 -4.9006 -4.8605 -4.8605 -4.6705 -4.6705 -4.6461 -4.6461 0.2036 0.2036 0.2118 0.2118 5.9529 5.9529 5.9869 5.9869 6.8268 6.8268 6.8297 6.8297 8.3886 8.3886 8.4322 8.4322 10.5716 10.5716 10.5911 10.5911 k = 0.0877 0.2070 0.7542 ( 3464 PWs) bands (ev): -19.9574 -19.9574 -19.9574 -19.9574 -6.7426 -6.7426 -6.7341 -6.7341 -4.8965 -4.8965 -4.8620 -4.8620 -4.6676 -4.6676 -4.6482 -4.6482 0.2118 0.2118 0.2204 0.2204 5.9433 5.9433 5.9726 5.9726 6.7931 6.7931 6.7976 6.7976 8.3803 8.3803 8.4201 8.4201 10.6126 10.6126 10.6331 10.6331 k = 0.0797 0.1882 0.7542 ( 3452 PWs) bands (ev): -19.9575 -19.9575 -19.9575 -19.9575 -6.7414 -6.7414 -6.7335 -6.7335 -4.8927 -4.8927 -4.8632 -4.8632 -4.6650 -4.6650 -4.6500 -4.6500 0.2198 0.2198 0.2287 0.2287 5.9340 5.9340 5.9589 5.9589 6.7603 6.7603 6.7660 6.7660 8.3738 8.3738 8.4098 8.4098 10.6554 10.6554 10.6765 10.6765 k = 0.0717 0.1694 0.7542 ( 3460 PWs) bands (ev): -19.9577 -19.9577 -19.9577 -19.9577 -6.7403 -6.7403 -6.7330 -6.7330 -4.8892 -4.8892 -4.8644 -4.8644 -4.6628 -4.6628 -4.6514 -4.6514 0.2277 0.2277 0.2364 0.2364 5.9252 5.9252 5.9460 5.9460 6.7288 6.7288 6.7353 6.7353 8.3691 8.3691 8.4013 8.4013 10.6989 10.6989 10.7203 10.7203 k = 0.0637 0.1505 0.7542 ( 3456 PWs) bands (ev): -19.9578 -19.9578 -19.9578 -19.9578 -6.7392 -6.7392 -6.7326 -6.7326 -4.8861 -4.8861 -4.8654 -4.8654 -4.6608 -4.6608 -4.6526 -4.6526 0.2351 0.2351 0.2436 0.2436 5.9171 5.9171 5.9341 5.9341 6.6990 6.6990 6.7061 6.7061 8.3659 8.3659 8.3942 8.3942 10.7421 10.7421 10.7633 10.7633 k = 0.0558 0.1317 0.7542 ( 3456 PWs) bands (ev): -19.9580 -19.9580 -19.9580 -19.9580 -6.7382 -6.7382 -6.7323 -6.7323 -4.8833 -4.8833 -4.8662 -4.8662 -4.6592 -4.6592 -4.6535 -4.6535 0.2421 0.2421 0.2500 0.2500 5.9098 5.9098 5.9235 5.9235 6.6715 6.6715 6.6788 6.6788 8.3640 8.3640 8.3885 8.3885 10.7840 10.7840 10.8044 10.8044 k = 0.0478 0.1129 0.7542 ( 3444 PWs) bands (ev): -19.9581 -19.9581 -19.9581 -19.9581 -6.7372 -6.7372 -6.7321 -6.7321 -4.8808 -4.8808 -4.8670 -4.8670 -4.6579 -4.6579 -4.6541 -4.6541 0.2485 0.2485 0.2557 0.2557 5.9035 5.9035 5.9142 5.9142 6.6467 6.6467 6.6538 6.6538 8.3631 8.3631 8.3840 8.3840 10.8234 10.8234 10.8425 10.8425 k = 0.0398 0.0941 0.7542 ( 3436 PWs) bands (ev): -19.9582 -19.9582 -19.9582 -19.9582 -6.7363 -6.7363 -6.7320 -6.7320 -4.8786 -4.8786 -4.8678 -4.8678 -4.6569 -4.6569 -4.6546 -4.6546 0.2542 0.2542 0.2605 0.2605 5.8982 5.8982 5.9064 5.9064 6.6250 6.6250 6.6316 6.6316 8.3631 8.3631 8.3803 8.3803 10.8593 10.8593 10.8765 10.8765 k = 0.0319 0.0753 0.7542 ( 3432 PWs) bands (ev): -19.9582 -19.9582 -19.9582 -19.9582 -6.7355 -6.7355 -6.7320 -6.7320 -4.8767 -4.8767 -4.8685 -4.8685 -4.6561 -4.6561 -4.6548 -4.6548 0.2591 0.2591 0.2644 0.2644 5.8939 5.8939 5.8999 5.8999 6.6068 6.6068 6.6125 6.6125 8.3637 8.3637 8.3773 8.3773 10.8908 10.8908 10.9054 10.9054 k = 0.0239 0.0565 0.7542 ( 3432 PWs) bands (ev): -19.9583 -19.9583 -19.9583 -19.9583 -6.7347 -6.7347 -6.7321 -6.7321 -4.8751 -4.8751 -4.8692 -4.8692 -4.6556 -4.6556 -4.6549 -4.6549 0.2632 0.2632 0.2673 0.2673 5.8907 5.8907 5.8948 5.8948 6.5925 6.5925 6.5971 6.5971 8.3647 8.3647 8.3749 8.3749 10.9168 10.9168 10.9284 10.9284 k = 0.0159 0.0376 0.7542 ( 3428 PWs) bands (ev): -19.9583 -19.9583 -19.9583 -19.9583 -6.7340 -6.7340 -6.7323 -6.7323 -4.8737 -4.8737 -4.8699 -4.8699 -4.6552 -4.6552 -4.6549 -4.6549 0.2664 0.2664 0.2692 0.2692 5.8885 5.8885 5.8911 5.8911 6.5823 6.5823 6.5855 6.5855 8.3660 8.3660 8.3727 8.3727 10.9367 10.9367 10.9447 10.9447 k = 0.0080 0.0188 0.7542 ( 3428 PWs) bands (ev): -19.9584 -19.9584 -19.9584 -19.9584 -6.7335 -6.7335 -6.7326 -6.7326 -4.8725 -4.8725 -4.8707 -4.8707 -4.6550 -4.6550 -4.6549 -4.6549 0.2686 0.2686 0.2700 0.2700 5.8875 5.8875 5.8887 5.8887 6.5765 6.5765 6.5781 6.5781 8.3675 8.3675 8.3708 8.3708 10.9498 10.9498 10.9539 10.9539 k = 0.0000 0.0000 0.7542 ( 3420 PWs) bands (ev): -19.9584 -19.9584 -19.9584 -19.9584 -6.7330 -6.7330 -6.7330 -6.7330 -4.8715 -4.8715 -4.8715 -4.8715 -4.6549 -4.6549 -4.6549 -4.6549 0.2698 0.2698 0.2698 0.2698 5.8875 5.8875 5.8875 5.8875 6.5751 6.5751 6.5751 6.5751 8.3691 8.3691 8.3691 8.3691 10.9556 10.9556 10.9556 10.9556 k = 0.0000 0.0000 0.7542 ( 3420 PWs) bands (ev): -19.9584 -19.9584 -19.9584 -19.9584 -6.7330 -6.7330 -6.7330 -6.7330 -4.8715 -4.8715 -4.8715 -4.8715 -4.6549 -4.6549 -4.6549 -4.6549 0.2698 0.2698 0.2698 0.2698 5.8875 5.8875 5.8875 5.8875 6.5751 6.5751 6.5751 6.5751 8.3691 8.3691 8.3691 8.3691 10.9556 10.9556 10.9556 10.9556 k = 0.0000 0.0000 0.7338 ( 3426 PWs) bands (ev): -19.9609 -19.9609 -19.9559 -19.9559 -6.7393 -6.7393 -6.7262 -6.7262 -4.8800 -4.8800 -4.8624 -4.8624 -4.6634 -4.6634 -4.6464 -4.6464 0.1820 0.1820 0.3587 0.3587 5.8104 5.8104 5.9675 5.9675 6.5407 6.5407 6.6125 6.6125 8.3335 8.3335 8.4049 8.4049 10.9265 10.9265 10.9792 10.9792 k = 0.0000 0.0000 0.7134 ( 3434 PWs) bands (ev): -19.9635 -19.9635 -19.9536 -19.9536 -6.7454 -6.7454 -6.7192 -6.7192 -4.8878 -4.8878 -4.8526 -4.8526 -4.6717 -4.6717 -4.6378 -4.6378 0.0952 0.0952 0.4483 0.4483 5.7365 5.7365 6.0501 6.0501 6.5094 6.5094 6.6532 6.6532 8.2983 8.2983 8.4410 8.4410 10.8932 10.8932 10.9961 10.9961 k = 0.0000 0.0000 0.6930 ( 3434 PWs) bands (ev): -19.9662 -19.9662 -19.9513 -19.9513 -6.7511 -6.7511 -6.7118 -6.7118 -4.8949 -4.8949 -4.8422 -4.8422 -4.6799 -4.6799 -4.6292 -4.6292 0.0096 0.0096 0.5385 0.5385 5.6662 5.6662 6.1347 6.1347 6.4814 6.4814 6.6970 6.6970 8.2635 8.2635 8.4773 8.4773 10.8567 10.8567 11.0045 11.0045 k = 0.0000 0.0000 0.6726 ( 3430 PWs) bands (ev): -19.9690 -19.9690 -19.9492 -19.9492 -6.7564 -6.7564 -6.7041 -6.7041 -4.9013 -4.9013 -4.8312 -4.8312 -4.6878 -4.6878 -4.6206 -4.6206 -0.0746 -0.0746 0.6291 0.6291 5.5996 5.5996 6.2205 6.2205 6.4568 6.4568 6.7439 6.7439 8.2292 8.2292 8.5138 8.5138 10.8178 10.8178 11.0025 11.0025 k = 0.0000 0.0000 0.6522 ( 3430 PWs) bands (ev): -19.9718 -19.9718 -19.9471 -19.9471 -6.7614 -6.7614 -6.6961 -6.6961 -4.9072 -4.9072 -4.8197 -4.8197 -4.6953 -4.6953 -4.6120 -4.6120 -0.1574 -0.1574 0.7198 0.7198 5.5371 5.5371 6.3054 6.3054 6.4376 6.4376 6.7941 6.7941 8.1959 8.1959 8.5506 8.5506 10.7770 10.7770 10.9883 10.9883 k = 0.0000 0.0000 0.6319 ( 3442 PWs) bands (ev): -19.9747 -19.9747 -19.9452 -19.9452 -6.7660 -6.7660 -6.6879 -6.6879 -4.9124 -4.9124 -4.8078 -4.8078 -4.7024 -4.7024 -4.6035 -4.6035 -0.2386 -0.2386 0.8105 0.8105 5.4789 5.4789 6.3735 6.3735 6.4387 6.4387 6.8475 6.8475 8.1637 8.1637 8.5875 8.5875 10.7349 10.7349 10.9604 10.9604 k = 0.0000 0.0000 0.6115 ( 3442 PWs) bands (ev): -19.9776 -19.9776 -19.9433 -19.9433 -6.7704 -6.7704 -6.6794 -6.6794 -4.9170 -4.9170 -4.7956 -4.7956 -4.7087 -4.7087 -4.5951 -4.5951 -0.3182 -0.3182 0.9009 0.9009 5.4255 5.4255 6.3809 6.3809 6.5033 6.5033 6.9040 6.9040 8.1333 8.1333 8.6246 8.6246 10.6917 10.6917 10.9177 10.9177 k = 0.0000 0.0000 0.5911 ( 3450 PWs) bands (ev): -19.9806 -19.9806 -19.9416 -19.9416 -6.7744 -6.7744 -6.6707 -6.6707 -4.9212 -4.9212 -4.7835 -4.7835 -4.7141 -4.7141 -4.5867 -4.5867 -0.3961 -0.3961 0.9906 0.9906 5.3770 5.3770 6.3697 6.3697 6.5883 6.5883 6.9638 6.9638 8.1056 8.1056 8.6616 8.6616 10.6479 10.6479 10.8602 10.8602 k = 0.0000 0.0000 0.5707 ( 3446 PWs) bands (ev): -19.9836 -19.9836 -19.9399 -19.9399 -6.7781 -6.7781 -6.6619 -6.6619 -4.9249 -4.9249 -4.7720 -4.7720 -4.7177 -4.7177 -4.5783 -4.5783 -0.4722 -0.4722 1.0794 1.0794 5.3338 5.3338 6.3580 6.3580 6.6744 6.6744 7.0268 7.0268 8.0815 8.0815 8.6984 8.6984 10.6035 10.6035 10.7890 10.7890 k = 0.0000 0.0000 0.5503 ( 3450 PWs) bands (ev): -19.9866 -19.9866 -19.9384 -19.9384 -6.7815 -6.7815 -6.6529 -6.6529 -4.9283 -4.9283 -4.7627 -4.7627 -4.7182 -4.7182 -4.5701 -4.5701 -0.5465 -0.5465 1.1668 1.1668 5.2962 5.2962 6.3477 6.3477 6.7579 6.7579 7.0929 7.0929 8.0625 8.0625 8.7347 8.7347 10.5587 10.5587 10.7062 10.7062 k = 0.0000 0.0000 0.5300 ( 3452 PWs) bands (ev): -19.9896 -19.9896 -19.9369 -19.9369 -6.7847 -6.7847 -6.6438 -6.6438 -4.9314 -4.9314 -4.7570 -4.7570 -4.7140 -4.7140 -4.5618 -4.5618 -0.6188 -0.6188 1.2525 1.2525 5.2647 5.2647 6.3392 6.3392 6.8366 6.8366 7.1621 7.1621 8.0507 8.0507 8.7701 8.7701 10.5136 10.5136 10.6147 10.6147 k = 0.0000 0.0000 0.5096 ( 3448 PWs) bands (ev): -19.9926 -19.9926 -19.9356 -19.9356 -6.7876 -6.7876 -6.6346 -6.6346 -4.9342 -4.9342 -4.7553 -4.7553 -4.7049 -4.7049 -4.5535 -4.5535 -0.6892 -0.6892 1.3361 1.3361 5.2396 5.2396 6.3325 6.3325 6.9077 6.9077 7.2343 7.2343 8.0483 8.0483 8.8038 8.8038 10.4675 10.4675 10.5187 10.5187 k = 0.0000 0.0000 0.4892 ( 3450 PWs) bands (ev): -19.9957 -19.9957 -19.9343 -19.9343 -6.7903 -6.7903 -6.6254 -6.6254 -4.9370 -4.9370 -4.7557 -4.7557 -4.6926 -4.6926 -4.5453 -4.5453 -0.7576 -0.7576 1.4172 1.4172 5.2213 5.2213 6.3275 6.3275 6.9687 6.9687 7.3094 7.3094 8.0580 8.0580 8.8352 8.8352 10.4077 10.4077 10.4340 10.4340 k = 0.0000 0.0000 0.4688 ( 3458 PWs) bands (ev): -19.9987 -19.9987 -19.9332 -19.9332 -6.7928 -6.7928 -6.6163 -6.6163 -4.9397 -4.9397 -4.7567 -4.7567 -4.6787 -4.6787 -4.5369 -4.5369 -0.8238 -0.8238 1.4954 1.4954 5.2102 5.2102 6.3241 6.3241 7.0171 7.0171 7.3873 7.3873 8.0824 8.0824 8.8629 8.8629 10.3142 10.3142 10.3844 10.3844 k = 0.0000 0.0000 0.4484 ( 3456 PWs) bands (ev): -20.0016 -20.0016 -19.9321 -19.9321 -6.7951 -6.7951 -6.6072 -6.6072 -4.9424 -4.9424 -4.7575 -4.7575 -4.6642 -4.6642 -4.5283 -4.5283 -0.8880 -0.8880 1.5702 1.5702 5.2067 5.2067 6.3223 6.3223 7.0509 7.0509 7.4681 7.4681 8.1232 8.1232 8.8854 8.8854 10.2201 10.2201 10.3403 10.3403 k = 0.0000 0.0000 0.4280 ( 3460 PWs) bands (ev): -20.0046 -20.0046 -19.9312 -19.9312 -6.7972 -6.7972 -6.5982 -6.5982 -4.9453 -4.9453 -4.7577 -4.7577 -4.6494 -4.6494 -4.5195 -4.5195 -0.9500 -0.9500 1.6413 1.6413 5.2111 5.2111 6.3218 6.3218 7.0700 7.0700 7.5517 7.5517 8.1808 8.1808 8.9008 8.9008 10.1331 10.1331 10.2977 10.2977 k = 0.0000 0.0000 0.4077 ( 3460 PWs) bands (ev): -20.0075 -20.0075 -19.9303 -19.9303 -6.7992 -6.7992 -6.5894 -6.5894 -4.9483 -4.9483 -4.7572 -4.7572 -4.6348 -4.6348 -4.5104 -4.5104 -1.0097 -1.0097 1.7082 1.7082 5.2237 5.2237 6.3226 6.3226 7.0752 7.0752 7.6379 7.6379 8.2541 8.2541 8.9064 8.9064 10.0569 10.0569 10.2565 10.2565 k = 0.0000 0.0000 0.3873 ( 3452 PWs) bands (ev): -20.0103 -20.0103 -19.9295 -19.9295 -6.8010 -6.8010 -6.5807 -6.5807 -4.9514 -4.9514 -4.7560 -4.7560 -4.6207 -4.6207 -4.5008 -4.5008 -1.0671 -1.0671 1.7708 1.7708 5.2447 5.2447 6.3244 6.3244 7.0686 7.0686 7.7268 7.7268 8.3410 8.3410 8.9000 8.9000 9.9951 9.9951 10.2171 10.2171 k = 0.0000 0.0000 0.3669 ( 3456 PWs) bands (ev): -20.0130 -20.0130 -19.9288 -19.9288 -6.8027 -6.8027 -6.5723 -6.5723 -4.9548 -4.9548 -4.7539 -4.7539 -4.6072 -4.6072 -4.4907 -4.4907 -1.1222 -1.1222 1.8286 1.8286 5.2745 5.2745 6.3273 6.3273 7.0526 7.0526 7.8180 7.8180 8.4390 8.4390 8.8795 8.8795 9.9500 9.9500 10.1798 10.1799 k = 0.0000 0.0000 0.3465 ( 3468 PWs) bands (ev): -20.0157 -20.0157 -19.9281 -19.9281 -6.8043 -6.8043 -6.5641 -6.5641 -4.9583 -4.9583 -4.7510 -4.7510 -4.5945 -4.5945 -4.4799 -4.4799 -1.1749 -1.1749 1.8816 1.8816 5.3129 5.3129 6.3309 6.3309 7.0296 7.0296 7.9114 7.9114 8.5458 8.5458 8.8439 8.8439 9.9230 9.9230 10.1454 10.1454 k = 0.0000 0.0000 0.3261 ( 3464 PWs) bands (ev): -20.0183 -20.0183 -19.9275 -19.9275 -6.8057 -6.8057 -6.5562 -6.5562 -4.9619 -4.9619 -4.7475 -4.7475 -4.5829 -4.5829 -4.4684 -4.4684 -1.2251 -1.2251 1.9297 1.9297 5.3600 5.3600 6.3352 6.3352 7.0015 7.0015 8.0068 8.0068 8.6588 8.6588 8.7942 8.7942 9.9133 9.9133 10.1146 10.1146 k = 0.0000 0.0000 0.3057 ( 3468 PWs) bands (ev): -20.0208 -20.0208 -19.9270 -19.9270 -6.8071 -6.8071 -6.5486 -6.5486 -4.9657 -4.9657 -4.7433 -4.7433 -4.5724 -4.5724 -4.4564 -4.4564 -1.2728 -1.2728 1.9728 1.9728 5.4157 5.4157 6.3401 6.3401 6.9700 6.9700 8.1037 8.1037 8.7316 8.7316 8.7764 8.7764 9.9190 9.9190 10.0884 10.0884 k = 0.0000 0.0000 0.2854 ( 3476 PWs) bands (ev): -20.0232 -20.0232 -19.9266 -19.9266 -6.8083 -6.8083 -6.5414 -6.5414 -4.9694 -4.9694 -4.7387 -4.7387 -4.5631 -4.5631 -4.4437 -4.4437 -1.3179 -1.3179 2.0111 2.0111 5.4797 5.4797 6.3453 6.3453 6.9365 6.9365 8.2018 8.2018 8.6601 8.6601 8.8949 8.8949 9.9372 9.9372 10.0683 10.0683 k = 0.0000 0.0000 0.2650 ( 3472 PWs) bands (ev): -20.0254 -20.0254 -19.9262 -19.9262 -6.8095 -6.8095 -6.5346 -6.5346 -4.9732 -4.9732 -4.7337 -4.7337 -4.5549 -4.5549 -4.4307 -4.4307 -1.3603 -1.3603 2.0446 2.0446 5.5516 5.5516 6.3509 6.3509 6.9020 6.9020 8.3003 8.3003 8.5815 8.5815 9.0127 9.0127 9.9652 9.9652 10.0564 10.0564 k = 0.0000 0.0000 0.2446 ( 3474 PWs) bands (ev): -20.0275 -20.0275 -19.9258 -19.9258 -6.8106 -6.8106 -6.5282 -6.5282 -4.9769 -4.9769 -4.7284 -4.7284 -4.5477 -4.5477 -4.4175 -4.4175 -1.4000 -1.4000 2.0738 2.0738 5.6308 5.6308 6.3566 6.3566 6.8673 6.8673 8.3964 8.3964 8.5003 8.5003 9.1259 9.1259 10.0001 10.0001 10.0557 10.0557 k = 0.0000 0.0000 0.2242 ( 3478 PWs) bands (ev): -20.0295 -20.0295 -19.9255 -19.9255 -6.8116 -6.8116 -6.5222 -6.5222 -4.9805 -4.9805 -4.7231 -4.7231 -4.5415 -4.5415 -4.4044 -4.4044 -1.4369 -1.4369 2.0988 2.0988 5.7168 5.7168 6.3624 6.3624 6.8333 6.8333 8.4008 8.4008 8.5069 8.5069 9.2301 9.2301 10.0400 10.0400 10.0702 10.0702 k = 0.0000 0.0000 0.2038 ( 3470 PWs) bands (ev): -20.0313 -20.0313 -19.9252 -19.9252 -6.8125 -6.8125 -6.5167 -6.5167 -4.9839 -4.9839 -4.7177 -4.7177 -4.5360 -4.5360 -4.3916 -4.3916 -1.4710 -1.4710 2.1200 2.1200 5.8088 5.8088 6.3682 6.3682 6.8005 6.8005 8.3130 8.3130 8.6019 8.6019 9.3201 9.3201 10.0827 10.0827 10.1048 10.1048 k = 0.0000 0.0000 0.1834 ( 3468 PWs) bands (ev): -20.0330 -20.0330 -19.9250 -19.9250 -6.8133 -6.8133 -6.5117 -6.5117 -4.9871 -4.9871 -4.7124 -4.7124 -4.5314 -4.5314 -4.3792 -4.3792 -1.5021 -1.5021 2.1379 2.1379 5.9058 5.9058 6.3738 6.3738 6.7694 6.7694 8.2205 8.2205 8.6978 8.6978 9.3916 9.3916 10.1255 10.1255 10.1635 10.1635 k = 0.0000 0.0000 0.1631 ( 3474 PWs) bands (ev): -20.0346 -20.0346 -19.9248 -19.9248 -6.8141 -6.8141 -6.5071 -6.5071 -4.9901 -4.9901 -4.7074 -4.7074 -4.5274 -4.5274 -4.3676 -4.3676 -1.5301 -1.5301 2.1526 2.1526 6.0067 6.0067 6.3793 6.3793 6.7405 6.7405 8.1261 8.1261 8.7913 8.7913 9.4430 9.4430 10.1492 10.1492 10.1901 10.1901 k = 0.0000 0.0000 0.1427 ( 3464 PWs) bands (ev): -20.0359 -20.0359 -19.9247 -19.9247 -6.8147 -6.8147 -6.5031 -6.5031 -4.9929 -4.9929 -4.7027 -4.7027 -4.5240 -4.5240 -4.3569 -4.3569 -1.5551 -1.5551 2.1647 2.1647 6.1100 6.1100 6.3847 6.3847 6.7142 6.7142 8.0307 8.0307 8.8807 8.8807 9.4768 9.4768 10.0553 10.0553 10.2172 10.2172 k = 0.0000 0.0000 0.1223 ( 3468 PWs) bands (ev): -20.0371 -20.0371 -19.9245 -19.9245 -6.8153 -6.8153 -6.4995 -6.4995 -4.9953 -4.9953 -4.6984 -4.6984 -4.5211 -4.5211 -4.3473 -4.3473 -1.5769 -1.5769 2.1744 2.1744 6.2137 6.2137 6.3905 6.3905 6.6908 6.6908 7.9351 7.9351 8.9645 8.9645 9.4973 9.4973 9.9575 9.9575 10.2559 10.2559 k = 0.0000 0.0000 0.1019 ( 3468 PWs) bands (ev): -20.0381 -20.0381 -19.9244 -19.9244 -6.8158 -6.8158 -6.4965 -6.4965 -4.9974 -4.9974 -4.6947 -4.6947 -4.5187 -4.5187 -4.3388 -4.3388 -1.5954 -1.5954 2.1820 2.1820 6.3130 6.3130 6.3991 6.3991 6.6706 6.6706 7.8407 7.8407 9.0407 9.0407 9.5091 9.5091 9.8715 9.8715 10.2917 10.2917 k = 0.0000 0.0000 0.0815 ( 3466 PWs) bands (ev): -20.0390 -20.0390 -19.9243 -19.9243 -6.8162 -6.8162 -6.4941 -6.4941 -4.9991 -4.9991 -4.6915 -4.6915 -4.5168 -4.5168 -4.3318 -4.3318 -1.6107 -1.6107 2.1879 2.1879 6.3781 6.3781 6.4370 6.4370 6.6540 6.6540 7.7496 7.7496 9.1073 9.1073 9.5154 9.5154 9.7994 9.7994 10.3229 10.3229 k = 0.0000 0.0000 0.0611 ( 3454 PWs) bands (ev): -20.0396 -20.0396 -19.9243 -19.9243 -6.8166 -6.8166 -6.4921 -6.4921 -5.0005 -5.0005 -4.6890 -4.6890 -4.5154 -4.5154 -4.3262 -4.3262 -1.6227 -1.6227 2.1923 2.1923 6.3907 6.3907 6.5178 6.5178 6.6416 6.6416 7.6657 7.6657 9.1622 9.1622 9.5188 9.5188 9.7421 9.7421 10.3484 10.3484 k = 0.0000 0.0000 0.0408 ( 3457 PWs) bands (ev): -20.0401 -20.0401 -19.9242 -19.9242 -6.8168 -6.8168 -6.4907 -6.4907 -5.0014 -5.0014 -4.6871 -4.6871 -4.5144 -4.5144 -4.3221 -4.3221 -1.6312 -1.6312 2.1952 2.1952 6.3946 6.3946 6.5881 6.5881 6.6363 6.6363 7.5949 7.5949 9.2033 9.2033 9.5204 9.5204 9.7005 9.7005 10.3672 10.3672 k = 0.0000 0.0000 0.0204 ( 3457 PWs) bands (ev): -20.0404 -20.0404 -19.9242 -19.9242 -6.8169 -6.8169 -6.4899 -6.4899 -5.0020 -5.0020 -4.6860 -4.6860 -4.5138 -4.5138 -4.3196 -4.3196 -1.6364 -1.6364 2.1969 2.1969 6.3965 6.3965 6.6149 6.6149 6.6556 6.6556 7.5460 7.5460 9.2288 9.2288 9.5212 9.5212 9.6753 9.6753 10.3788 10.3788 k = 0.0000 0.0000 0.0000 ( 3453 PWs) bands (ev): -20.0404 -20.0404 -19.9242 -19.9242 -6.8170 -6.8170 -6.4896 -6.4896 -5.0022 -5.0022 -4.6856 -4.6856 -4.5136 -4.5136 -4.3188 -4.3188 -1.6381 -1.6381 2.1975 2.1975 6.3970 6.3970 6.6160 6.6160 6.6713 6.6713 7.5282 7.5282 9.2374 9.2374 9.5215 9.5215 9.6668 9.6668 10.3827 10.3827 k = 0.0000 0.0000 0.0000 ( 3453 PWs) bands (ev): -20.0404 -20.0404 -19.9242 -19.9242 -6.8170 -6.8170 -6.4896 -6.4896 -5.0022 -5.0022 -4.6856 -4.6856 -4.5136 -4.5136 -4.3188 -4.3188 -1.6381 -1.6381 2.1975 2.1975 6.3970 6.3970 6.6160 6.6160 6.6713 6.6713 7.5282 7.5282 9.2374 9.2374 9.5215 9.5215 9.6668 9.6668 10.3827 10.3827 k =-0.0185 0.0078-0.0000 ( 3455 PWs) bands (ev): -20.0404 -20.0404 -19.9243 -19.9243 -6.8167 -6.8167 -6.4900 -6.4900 -5.0019 -5.0019 -4.6856 -4.6856 -4.5137 -4.5137 -4.3194 -4.3194 -1.6370 -1.6370 2.1973 2.1973 6.3975 6.3975 6.6166 6.6166 6.6709 6.6709 7.5301 7.5301 9.2386 9.2386 9.5141 9.5141 9.6636 9.6636 10.3836 10.3836 k =-0.0370 0.0157-0.0000 ( 3459 PWs) bands (ev): -20.0401 -20.0401 -19.9246 -19.9246 -6.8160 -6.8160 -6.4910 -6.4910 -5.0009 -5.0009 -4.6857 -4.6857 -4.5139 -4.5139 -4.3213 -4.3213 -1.6337 -1.6337 2.1966 2.1966 6.3989 6.3989 6.6183 6.6183 6.6699 6.6699 7.5358 7.5358 9.2421 9.2421 9.4927 9.4927 9.6538 9.6538 10.3864 10.3864 k =-0.0556 0.0235-0.0000 ( 3451 PWs) bands (ev): -20.0396 -20.0396 -19.9251 -19.9251 -6.8148 -6.8148 -6.4926 -6.4926 -4.9993 -4.9993 -4.6859 -4.6859 -4.5144 -4.5144 -4.3243 -4.3243 -1.6282 -1.6282 2.1954 2.1954 6.4012 6.4012 6.6209 6.6209 6.6685 6.6685 7.5449 7.5449 9.2477 9.2477 9.4591 9.4591 9.6369 9.6369 10.3911 10.3911 k =-0.0741 0.0314-0.0000 ( 3446 PWs) bands (ev): -20.0389 -20.0389 -19.9258 -19.9258 -6.8131 -6.8131 -6.4948 -6.4948 -4.9971 -4.9971 -4.6861 -4.6861 -4.5151 -4.5151 -4.3285 -4.3285 -1.6206 -1.6206 2.1939 2.1939 6.4044 6.4044 6.6242 6.6242 6.6670 6.6670 7.5569 7.5569 9.2552 9.2552 9.4158 9.4158 9.6130 9.6130 10.3980 10.3980 k =-0.0926 0.0392-0.0000 ( 3454 PWs) bands (ev): -20.0380 -20.0380 -19.9267 -19.9267 -6.8110 -6.8110 -6.4977 -6.4977 -4.9942 -4.9942 -4.6865 -4.6865 -4.5159 -4.5159 -4.3337 -4.3337 -1.6112 -1.6112 2.1920 2.1920 6.4085 6.4085 6.6275 6.6275 6.6663 6.6663 7.5711 7.5711 9.2630 9.2630 9.3660 9.3660 9.5827 9.5827 10.4071 10.4071 k =-0.1111 0.0471-0.0000 ( 3458 PWs) bands (ev): -20.0370 -20.0370 -19.9277 -19.9277 -6.8084 -6.8084 -6.5012 -6.5012 -4.9907 -4.9907 -4.6870 -4.6870 -4.5169 -4.5169 -4.3399 -4.3399 -1.5999 -1.5999 2.1899 2.1899 6.4134 6.4134 6.6293 6.6293 6.6679 6.6679 7.5864 7.5864 9.2624 9.2624 9.3206 9.3206 9.5474 9.5474 10.4188 10.4188 k =-0.1296 0.0549-0.0000 ( 3462 PWs) bands (ev): -20.0358 -20.0358 -19.9290 -19.9290 -6.8053 -6.8053 -6.5053 -6.5053 -4.9866 -4.9866 -4.6876 -4.6876 -4.5180 -4.5180 -4.3470 -4.3470 -1.5870 -1.5870 2.1876 2.1876 6.4191 6.4191 6.6286 6.6286 6.6731 6.6731 7.6019 7.6019 9.2232 9.2232 9.3113 9.3113 9.5088 9.5088 10.4332 10.4332 k =-0.1481 0.0627-0.0000 ( 3470 PWs) bands (ev): -20.0343 -20.0343 -19.9305 -19.9305 -6.8018 -6.8018 -6.5100 -6.5100 -4.9819 -4.9819 -4.6885 -4.6885 -4.5194 -4.5194 -4.3548 -4.3548 -1.5726 -1.5726 2.1852 2.1852 6.4255 6.4255 6.6252 6.6252 6.6823 6.6823 7.6162 7.6162 9.1607 9.1607 9.3240 9.3240 9.4689 9.4689 10.4505 10.4505 k =-0.1667 0.0706-0.0000 ( 3466 PWs) bands (ev): -20.0328 -20.0328 -19.9321 -19.9321 -6.7979 -6.7979 -6.5152 -6.5152 -4.9766 -4.9766 -4.6896 -4.6896 -4.5208 -4.5208 -4.3631 -4.3631 -1.5571 -1.5571 2.1828 2.1828 6.4327 6.4327 6.6198 6.6198 6.6947 6.6947 7.6280 7.6280 9.0925 9.0925 9.3422 9.3422 9.4301 9.4301 10.4708 10.4708 k =-0.1852 0.0784-0.0000 ( 3468 PWs) bands (ev): -20.0310 -20.0310 -19.9339 -19.9339 -6.7935 -6.7935 -6.5209 -6.5209 -4.9708 -4.9708 -4.6910 -4.6910 -4.5224 -4.5224 -4.3719 -4.3719 -1.5406 -1.5406 2.1805 2.1805 6.4405 6.4405 6.6132 6.6132 6.7099 6.7099 7.6360 7.6360 9.0220 9.0220 9.3623 9.3623 9.3956 9.3956 10.4943 10.4943 k =-0.2037 0.0863-0.0000 ( 3468 PWs) bands (ev): -20.0291 -20.0291 -19.9358 -19.9358 -6.7887 -6.7887 -6.5272 -6.5272 -4.9644 -4.9644 -4.6928 -4.6928 -4.5240 -4.5240 -4.3810 -4.3810 -1.5233 -1.5233 2.1783 2.1783 6.4488 6.4488 6.6057 6.6057 6.7273 6.7273 7.6390 7.6390 8.9503 8.9503 9.3614 9.3614 9.3900 9.3900 10.5209 10.5209 k =-0.2222 0.0941-0.0000 ( 3468 PWs) bands (ev): -20.0270 -20.0270 -19.9379 -19.9379 -6.7834 -6.7834 -6.5339 -6.5339 -4.9575 -4.9575 -4.6950 -4.6950 -4.5258 -4.5258 -4.3903 -4.3903 -1.5056 -1.5056 2.1764 2.1764 6.4575 6.4575 6.5977 6.5977 6.7467 6.7467 7.6364 7.6364 8.8778 8.8778 9.3403 9.3403 9.4142 9.4142 10.5505 10.5505 k =-0.2407 0.1019-0.0000 ( 3478 PWs) bands (ev): -20.0248 -20.0248 -19.9402 -19.9402 -6.7778 -6.7778 -6.5410 -6.5410 -4.9502 -4.9502 -4.6977 -4.6977 -4.5276 -4.5276 -4.3995 -4.3995 -1.4876 -1.4876 2.1748 2.1748 6.4666 6.4666 6.5894 6.5894 6.7678 6.7678 7.6278 7.6278 8.8047 8.8047 9.3269 9.3269 9.4412 9.4412 10.5828 10.5828 k =-0.2593 0.1098-0.0000 ( 3476 PWs) bands (ev): -20.0224 -20.0224 -19.9426 -19.9426 -6.7718 -6.7718 -6.5485 -6.5485 -4.9423 -4.9423 -4.7010 -4.7010 -4.5295 -4.5295 -4.4085 -4.4085 -1.4697 -1.4697 2.1735 2.1735 6.4760 6.4760 6.5810 6.5810 6.7902 6.7902 7.6137 7.6137 8.7310 8.7310 9.3230 9.3230 9.4700 9.4700 10.6162 10.6162 k =-0.2778 0.1176-0.0000 ( 3484 PWs) bands (ev): -20.0199 -20.0199 -19.9452 -19.9452 -6.7654 -6.7654 -6.5564 -6.5564 -4.9340 -4.9340 -4.7048 -4.7048 -4.5314 -4.5314 -4.4172 -4.4172 -1.4519 -1.4519 2.1726 2.1726 6.4854 6.4854 6.5727 6.5727 6.8135 6.8135 7.5949 7.5949 8.6570 8.6570 9.3285 9.3285 9.5002 9.5002 10.6406 10.6406 k =-0.2963 0.1255-0.0000 ( 3478 PWs) bands (ev): -20.0173 -20.0173 -19.9478 -19.9478 -6.7586 -6.7586 -6.5646 -6.5646 -4.9253 -4.9253 -4.7092 -4.7092 -4.5332 -4.5332 -4.4255 -4.4255 -1.4347 -1.4347 2.1721 2.1721 6.4948 6.4948 6.5645 6.5645 6.8372 6.8372 7.5731 7.5731 8.5828 8.5828 9.3422 9.3422 9.5316 9.5316 10.6075 10.6075 k =-0.3148 0.1333-0.0000 ( 3486 PWs) bands (ev): -20.0145 -20.0145 -19.9506 -19.9506 -6.7515 -6.7515 -6.5731 -6.5731 -4.9163 -4.9163 -4.7144 -4.7144 -4.5350 -4.5350 -4.4332 -4.4332 -1.4182 -1.4182 2.1719 2.1719 6.5039 6.5039 6.5566 6.5566 6.8606 6.8606 7.5502 7.5502 8.5089 8.5089 9.3628 9.3628 9.5640 9.5640 10.5452 10.5452 k =-0.3333 0.1412-0.0000 ( 3478 PWs) bands (ev): -20.0116 -20.0116 -19.9535 -19.9535 -6.7441 -6.7441 -6.5818 -6.5818 -4.9069 -4.9069 -4.7202 -4.7202 -4.5367 -4.5367 -4.4403 -4.4403 -1.4026 -1.4026 2.1721 2.1721 6.5127 6.5127 6.5493 6.5493 6.8828 6.8828 7.5283 7.5283 8.4358 8.4358 9.3883 9.3883 9.5973 9.5973 10.4813 10.4813 k =-0.3519 0.1490-0.0000 ( 3478 PWs) bands (ev): -20.0087 -20.0087 -19.9565 -19.9565 -6.7364 -6.7364 -6.5908 -6.5908 -4.8973 -4.8973 -4.7267 -4.7267 -4.5384 -4.5384 -4.4468 -4.4468 -1.3880 -1.3880 2.1725 2.1725 6.5207 6.5207 6.5427 6.5427 6.9030 6.9030 7.5095 7.5095 8.3642 8.3642 9.4167 9.4167 9.6312 9.6312 10.4191 10.4191 k =-0.3704 0.1568-0.0000 ( 3474 PWs) bands (ev): -20.0056 -20.0056 -19.9596 -19.9596 -6.7284 -6.7284 -6.5999 -6.5999 -4.8874 -4.8874 -4.7338 -4.7338 -4.5398 -4.5398 -4.4524 -4.4524 -1.3748 -1.3748 2.1732 2.1732 6.5267 6.5267 6.5382 6.5382 6.9202 6.9202 7.4957 7.4957 8.2946 8.2946 9.4460 9.4460 9.6654 9.6654 10.3595 10.3595 k =-0.3889 0.1647-0.0000 ( 3484 PWs) bands (ev): -20.0025 -20.0025 -19.9628 -19.9628 -6.7201 -6.7201 -6.6092 -6.6092 -4.8775 -4.8775 -4.7414 -4.7414 -4.5411 -4.5411 -4.4573 -4.4573 -1.3630 -1.3630 2.1739 2.1739 6.5266 6.5266 6.5398 6.5398 6.9336 6.9336 7.4884 7.4884 8.2281 8.2281 9.4744 9.4744 9.6998 9.6998 10.3031 10.3031 k =-0.4074 0.1725-0.0000 ( 3478 PWs) bands (ev): -19.9993 -19.9993 -19.9660 -19.9660 -6.7116 -6.7116 -6.6186 -6.6186 -4.8675 -4.8675 -4.7494 -4.7494 -4.5423 -4.5423 -4.4615 -4.4615 -1.3528 -1.3528 2.1748 2.1748 6.5227 6.5227 6.5450 6.5450 6.9431 6.9431 7.4879 7.4879 8.1657 8.1657 9.5005 9.5005 9.7340 9.7340 10.2503 10.2503 k =-0.4259 0.1804-0.0000 ( 3472 PWs) bands (ev): -19.9961 -19.9961 -19.9693 -19.9693 -6.7029 -6.7029 -6.6281 -6.6281 -4.8578 -4.8578 -4.7577 -4.7577 -4.5432 -4.5432 -4.4649 -4.4649 -1.3443 -1.3443 2.1756 2.1756 6.5188 6.5188 6.5501 6.5501 6.9489 6.9489 7.4937 7.4937 8.1090 8.1090 9.5231 9.5231 9.7673 9.7673 10.2017 10.2017 k =-0.4444 0.1882-0.0000 ( 3468 PWs) bands (ev): -19.9928 -19.9928 -19.9726 -19.9726 -6.6939 -6.6939 -6.6376 -6.6376 -4.8485 -4.8485 -4.7658 -4.7658 -4.5439 -4.5439 -4.4675 -4.4675 -1.3376 -1.3376 2.1763 2.1763 6.5156 6.5156 6.5543 6.5543 6.9518 6.9518 7.5038 7.5038 8.0600 8.0600 9.5413 9.5413 9.7988 9.7988 10.1583 10.1583 k =-0.4630 0.1960-0.0000 ( 3468 PWs) bands (ev): -19.9894 -19.9894 -19.9759 -19.9759 -6.6849 -6.6849 -6.6471 -6.6471 -4.8404 -4.8404 -4.7732 -4.7732 -4.5445 -4.5445 -4.4693 -4.4693 -1.3328 -1.3328 2.1769 2.1769 6.5133 6.5133 6.5574 6.5574 6.9529 6.9529 7.5152 7.5152 8.0213 8.0213 9.5547 9.5547 9.8264 9.8264 10.1223 10.1223 k =-0.4815 0.2039-0.0000 ( 3468 PWs) bands (ev): -19.9861 -19.9861 -19.9793 -19.9793 -6.6757 -6.6757 -6.6565 -6.6565 -4.8343 -4.8343 -4.7788 -4.7788 -4.5448 -4.5448 -4.4704 -4.4704 -1.3298 -1.3298 2.1773 2.1773 6.5118 6.5118 6.5593 6.5593 6.9530 6.9530 7.5243 7.5243 7.9961 7.9961 9.5628 9.5628 9.8465 9.8465 10.0970 10.0970 k =-0.5000 0.2117-0.0000 ( 3472 PWs) bands (ev): -19.9829 -19.9829 -19.9824 -19.9824 -6.6682 -6.6682 -6.6641 -6.6641 -4.8320 -4.8320 -4.7810 -4.7810 -4.5449 -4.5449 -4.4708 -4.4708 -1.3289 -1.3289 2.1774 2.1774 6.5113 6.5113 6.5599 6.5599 6.9530 6.9530 7.5278 7.5278 7.9873 7.9873 9.5655 9.5655 9.8541 9.8541 10.0877 10.0877 k =-0.5000 0.2117-0.0000 ( 3472 PWs) bands (ev): -19.9829 -19.9829 -19.9824 -19.9824 -6.6682 -6.6682 -6.6641 -6.6641 -4.8320 -4.8320 -4.7810 -4.7810 -4.5449 -4.5449 -4.4708 -4.4708 -1.3289 -1.3289 2.1774 2.1774 6.5113 6.5113 6.5599 6.5599 6.9530 6.9530 7.5278 7.5278 7.9873 7.9873 9.5655 9.5655 9.8541 9.8541 10.0877 10.0877 k =-0.4921 0.2304-0.0000 ( 3466 PWs) bands (ev): -19.9829 -19.9829 -19.9824 -19.9824 -6.6694 -6.6694 -6.6631 -6.6631 -4.8335 -4.8335 -4.7799 -4.7799 -4.5449 -4.5449 -4.4707 -4.4707 -1.3282 -1.3282 2.1786 2.1786 6.5099 6.5099 6.5578 6.5578 6.9539 6.9539 7.5299 7.5299 7.9882 7.9882 9.5075 9.5075 9.9112 9.9112 10.0890 10.0890 k =-0.4842 0.2490-0.0000 ( 3464 PWs) bands (ev): -19.9830 -19.9830 -19.9823 -19.9823 -6.6718 -6.6718 -6.6614 -6.6614 -4.8375 -4.8375 -4.7771 -4.7771 -4.5451 -4.5451 -4.4705 -4.4705 -1.3262 -1.3262 2.1823 2.1823 6.5055 6.5055 6.5516 6.5516 6.9562 6.9562 7.5363 7.5363 7.9910 7.9910 9.3919 9.3919 10.0204 10.0204 10.0963 10.0963 k =-0.4763 0.2676-0.0000 ( 3456 PWs) bands (ev): -19.9831 -19.9831 -19.9820 -19.9820 -6.6747 -6.6747 -6.6598 -6.6598 -4.8433 -4.8433 -4.7734 -4.7734 -4.5453 -4.5453 -4.4700 -4.4700 -1.3230 -1.3230 2.1885 2.1885 6.4981 6.4981 6.5416 6.5416 6.9597 6.9597 7.5469 7.5469 7.9959 7.9959 9.2620 9.2620 10.0810 10.0810 10.1665 10.1665 k =-0.4684 0.2863-0.0000 ( 3454 PWs) bands (ev): -19.9833 -19.9833 -19.9817 -19.9817 -6.6777 -6.6777 -6.6584 -6.6584 -4.8504 -4.8504 -4.7692 -4.7692 -4.5457 -4.5457 -4.4694 -4.4694 -1.3184 -1.3184 2.1970 2.1970 6.4877 6.4877 6.5284 6.5284 6.9636 6.9636 7.5617 7.5617 8.0032 8.0032 9.1285 9.1285 10.0901 10.0901 10.2910 10.2910 k =-0.4605 0.3049-0.0000 ( 3464 PWs) bands (ev): -19.9835 -19.9835 -19.9813 -19.9813 -6.6810 -6.6810 -6.6572 -6.6572 -4.8581 -4.8581 -4.7652 -4.7652 -4.5461 -4.5461 -4.4686 -4.4686 -1.3127 -1.3127 2.2078 2.2078 6.4743 6.4743 6.5126 6.5126 6.9675 6.9675 7.5807 7.5807 8.0134 8.0134 8.9946 8.9946 10.0973 10.0973 10.4156 10.4156 k =-0.4527 0.3235-0.0000 ( 3472 PWs) bands (ev): -19.9838 -19.9838 -19.9809 -19.9809 -6.6844 -6.6844 -6.6563 -6.6563 -4.8663 -4.8663 -4.7616 -4.7616 -4.5467 -4.5467 -4.4676 -4.4676 -1.3057 -1.3057 2.2209 2.2209 6.4577 6.4577 6.4948 6.4948 6.9706 6.9706 7.6038 7.6038 8.0268 8.0268 8.8617 8.8617 10.1060 10.1060 10.5329 10.5329 k =-0.4448 0.3422-0.0000 ( 3468 PWs) bands (ev): -19.9841 -19.9841 -19.9803 -19.9803 -6.6880 -6.6880 -6.6557 -6.6557 -4.8747 -4.8747 -4.7585 -4.7585 -4.5473 -4.5473 -4.4663 -4.4663 -1.2976 -1.2976 2.2361 2.2361 6.4376 6.4376 6.4757 6.4757 6.9726 6.9726 7.6310 7.6310 8.0440 8.0440 8.7305 8.7305 10.1169 10.1169 10.6369 10.6369 k =-0.4369 0.3608-0.0000 ( 3468 PWs) bands (ev): -19.9845 -19.9845 -19.9797 -19.9797 -6.6917 -6.6917 -6.6553 -6.6553 -4.8831 -4.8831 -4.7561 -4.7561 -4.5481 -4.5481 -4.4648 -4.4648 -1.2885 -1.2885 2.2533 2.2533 6.4140 6.4140 6.4559 6.4559 6.9733 6.9733 7.6621 7.6621 8.0652 8.0652 8.6017 8.6017 10.1304 10.1304 10.7150 10.7150 k =-0.4290 0.3794-0.0000 ( 3470 PWs) bands (ev): -19.9849 -19.9849 -19.9790 -19.9790 -6.6954 -6.6954 -6.6552 -6.6552 -4.8915 -4.8915 -4.7545 -4.7545 -4.5489 -4.5489 -4.4630 -4.4630 -1.2784 -1.2784 2.2724 2.2724 6.3867 6.3867 6.4355 6.4355 6.9726 6.9726 7.6972 7.6972 8.0909 8.0909 8.4756 8.4756 10.1467 10.1467 10.6958 10.6958 k =-0.4211 0.3981-0.0000 ( 3466 PWs) bands (ev): -19.9854 -19.9854 -19.9782 -19.9782 -6.6992 -6.6992 -6.6554 -6.6554 -4.8997 -4.8997 -4.7537 -4.7537 -4.5499 -4.5499 -4.4609 -4.4609 -1.2674 -1.2674 2.2931 2.2931 6.3558 6.3558 6.4150 6.4150 6.9709 6.9709 7.7359 7.7359 8.1210 8.1210 8.3528 8.3528 10.1658 10.1658 10.6284 10.6284 k =-0.4132 0.4167-0.0000 ( 3458 PWs) bands (ev): -19.9859 -19.9859 -19.9773 -19.9773 -6.7029 -6.7029 -6.6558 -6.6558 -4.9077 -4.9077 -4.7537 -4.7537 -4.5509 -4.5509 -4.4585 -4.4585 -1.2556 -1.2556 2.3155 2.3155 6.3213 6.3213 6.3942 6.3942 6.9686 6.9686 7.7780 7.7780 8.1543 8.1543 8.2350 8.2350 10.1873 10.1873 10.5584 10.5584 k =-0.4053 0.4353-0.0000 ( 3462 PWs) bands (ev): -19.9865 -19.9865 -19.9764 -19.9764 -6.7067 -6.7067 -6.6565 -6.6565 -4.9153 -4.9153 -4.7546 -4.7546 -4.5521 -4.5521 -4.4559 -4.4559 -1.2430 -1.2430 2.3391 2.3391 6.2832 6.2832 6.3735 6.3735 6.9661 6.9661 7.8229 7.8229 8.1138 8.1138 8.2001 8.2001 10.2102 10.2102 10.4899 10.4899 k =-0.3974 0.4540-0.0000 ( 3466 PWs) bands (ev): -19.9871 -19.9871 -19.9754 -19.9754 -6.7104 -6.7104 -6.6573 -6.6573 -4.9225 -4.9225 -4.7563 -4.7563 -4.5533 -4.5533 -4.4530 -4.4530 -1.2299 -1.2299 2.3640 2.3640 6.2417 6.2417 6.3528 6.3528 6.9642 6.9642 7.8675 7.8675 8.0075 8.0075 8.2431 8.2431 10.2320 10.2320 10.4267 10.4267 k =-0.3895 0.4726-0.0000 ( 3470 PWs) bands (ev): -19.9878 -19.9878 -19.9743 -19.9743 -6.7141 -6.7141 -6.6584 -6.6584 -4.9293 -4.9293 -4.7588 -4.7588 -4.5548 -4.5548 -4.4498 -4.4498 -1.2164 -1.2164 2.3897 2.3897 6.1968 6.1968 6.3325 6.3325 6.9634 6.9634 7.8682 7.8682 7.9510 7.9510 8.2920 8.2920 10.2434 10.2434 10.3782 10.3782 k =-0.3816 0.4913-0.0000 ( 3468 PWs) bands (ev): -19.9885 -19.9885 -19.9732 -19.9732 -6.7177 -6.7177 -6.6596 -6.6596 -4.9356 -4.9356 -4.7621 -4.7621 -4.5563 -4.5563 -4.4463 -4.4463 -1.2024 -1.2024 2.4162 2.4162 6.1487 6.1487 6.3125 6.3125 6.9643 6.9643 7.7773 7.7773 7.9929 7.9929 8.3455 8.3455 10.2245 10.2245 10.3643 10.3643 k =-0.3737 0.5099-0.0000 ( 3456 PWs) bands (ev): -19.9893 -19.9893 -19.9720 -19.9720 -6.7212 -6.7212 -6.6609 -6.6609 -4.9413 -4.9413 -4.7660 -4.7660 -4.5580 -4.5580 -4.4427 -4.4427 -1.1883 -1.1883 2.4431 2.4431 6.0978 6.0978 6.2932 6.2932 6.9672 6.9672 7.6790 7.6790 8.0494 8.0494 8.4031 8.4031 10.1777 10.1777 10.3824 10.3824 k =-0.3659 0.5285-0.0000 ( 3452 PWs) bands (ev): -19.9901 -19.9901 -19.9708 -19.9708 -6.7245 -6.7245 -6.6624 -6.6624 -4.9465 -4.9465 -4.7705 -4.7705 -4.5599 -4.5599 -4.4388 -4.4388 -1.1740 -1.1740 2.4702 2.4702 6.0442 6.0442 6.2747 6.2747 6.9726 6.9726 7.5836 7.5836 8.1100 8.1100 8.4646 8.4646 10.1223 10.1223 10.4124 10.4124 k =-0.3580 0.5472-0.0000 ( 3456 PWs) bands (ev): -19.9910 -19.9910 -19.9695 -19.9695 -6.7277 -6.7277 -6.6638 -6.6638 -4.9511 -4.9511 -4.7755 -4.7755 -4.5619 -4.5619 -4.4348 -4.4348 -1.1598 -1.1598 2.4972 2.4972 5.9886 5.9886 6.2571 6.2571 6.9806 6.9806 7.4926 7.4926 8.1733 8.1733 8.5297 8.5297 10.0660 10.0660 10.4443 10.4443 k =-0.3501 0.5658-0.0000 ( 3456 PWs) bands (ev): -19.9919 -19.9919 -19.9682 -19.9682 -6.7308 -6.7308 -6.6653 -6.6653 -4.9550 -4.9550 -4.7810 -4.7810 -4.5642 -4.5642 -4.4306 -4.4306 -1.1458 -1.1458 2.5239 2.5239 5.9312 5.9312 6.2406 6.2406 6.9914 6.9914 7.4065 7.4065 8.2387 8.2387 8.5981 8.5981 10.0113 10.0113 10.4687 10.4687 k =-0.3422 0.5844-0.0000 ( 3454 PWs) bands (ev): -19.9929 -19.9929 -19.9669 -19.9669 -6.7337 -6.7337 -6.6668 -6.6668 -4.9582 -4.9582 -4.7869 -4.7869 -4.5666 -4.5666 -4.4262 -4.4262 -1.1321 -1.1321 2.5500 2.5500 5.8727 5.8727 6.2252 6.2252 7.0050 7.0050 7.3257 7.3257 8.3056 8.3056 8.6697 8.6697 9.9590 9.9590 10.4677 10.4677 k =-0.3343 0.6031-0.0000 ( 3450 PWs) bands (ev): -19.9939 -19.9939 -19.9655 -19.9655 -6.7365 -6.7365 -6.6682 -6.6682 -4.9607 -4.9607 -4.7930 -4.7930 -4.5693 -4.5693 -4.4218 -4.4218 -1.1189 -1.1189 2.5751 2.5751 5.8135 5.8135 6.2113 6.2113 7.0211 7.0211 7.2506 7.2506 8.3734 8.3734 8.7440 8.7440 9.9096 9.9096 10.4391 10.4391 k =-0.3264 0.6217-0.0000 ( 3452 PWs) bands (ev): -19.9950 -19.9950 -19.9641 -19.9641 -6.7391 -6.7391 -6.6694 -6.6694 -4.9626 -4.9626 -4.7994 -4.7994 -4.5722 -4.5722 -4.4172 -4.4172 -1.1063 -1.1063 2.5991 2.5991 5.7542 5.7542 6.1987 6.1987 7.0392 7.0392 7.1822 7.1822 8.4417 8.4417 8.8210 8.8210 9.8635 9.8635 10.4002 10.4002 k =-0.3185 0.6403-0.0000 ( 3452 PWs) bands (ev): -19.9961 -19.9961 -19.9627 -19.9627 -6.7417 -6.7417 -6.6704 -6.6704 -4.9638 -4.9638 -4.8060 -4.8060 -4.5753 -4.5753 -4.4126 -4.4126 -1.0946 -1.0946 2.6215 2.6215 5.6952 5.6952 6.1878 6.1878 7.0556 7.0556 7.1240 7.1240 8.5096 8.5096 8.9003 8.9003 9.8208 9.8208 10.3592 10.3592 k =-0.3106 0.6590-0.0000 ( 3451 PWs) bands (ev): -19.9972 -19.9972 -19.9612 -19.9612 -6.7441 -6.7441 -6.6711 -6.6711 -4.9642 -4.9642 -4.8126 -4.8126 -4.5786 -4.5786 -4.4079 -4.4079 -1.0837 -1.0837 2.6423 2.6423 5.6371 5.6371 6.1784 6.1784 7.0431 7.0431 7.1037 7.1037 8.5764 8.5764 8.9815 8.9815 9.7816 9.7816 10.3188 10.3188 k =-0.3027 0.6776-0.0000 ( 3451 PWs) bands (ev): -19.9984 -19.9984 -19.9597 -19.9597 -6.7465 -6.7465 -6.6715 -6.6715 -4.9640 -4.9640 -4.8192 -4.8192 -4.5821 -4.5821 -4.4032 -4.4032 -1.0739 -1.0739 2.6610 2.6610 5.5803 5.5803 6.1709 6.1709 6.9989 6.9989 7.1237 7.1237 8.6412 8.6412 9.0645 9.0645 9.7462 9.7462 10.2801 10.2801 k =-0.2948 0.6962-0.0000 ( 3455 PWs) bands (ev): -19.9997 -19.9997 -19.9583 -19.9583 -6.7489 -6.7489 -6.6714 -6.6714 -4.9632 -4.9632 -4.8257 -4.8257 -4.5858 -4.5858 -4.3985 -4.3985 -1.0654 -1.0654 2.6774 2.6774 5.5252 5.5252 6.1651 6.1651 6.9558 6.9558 7.1516 7.1516 8.7029 8.7029 9.1488 9.1488 9.7145 9.7145 10.2440 10.2440 k =-0.2948 0.6962-0.0000 ( 3455 PWs) bands (ev): -19.9997 -19.9997 -19.9583 -19.9583 -6.7489 -6.7489 -6.6714 -6.6714 -4.9632 -4.9632 -4.8257 -4.8257 -4.5858 -4.5858 -4.3985 -4.3985 -1.0654 -1.0654 2.6774 2.6774 5.5252 5.5252 6.1651 6.1651 6.9558 6.9558 7.1516 7.1516 8.7029 8.7029 9.1488 9.1488 9.7145 9.7145 10.2440 10.2440 k =-0.2948 0.6962 0.0204 ( 3453 PWs) bands (ev): -19.9996 -19.9996 -19.9582 -19.9582 -6.7489 -6.7489 -6.6715 -6.6715 -4.9634 -4.9634 -4.8254 -4.8254 -4.5862 -4.5862 -4.3989 -4.3989 -1.0645 -1.0645 2.6740 2.6740 5.5268 5.5268 6.1613 6.1613 6.9588 6.9588 7.1508 7.1508 8.7103 8.7103 9.1426 9.1426 9.7218 9.7218 10.2294 10.2294 k =-0.2948 0.6962 0.0408 ( 3449 PWs) bands (ev): -19.9994 -19.9994 -19.9582 -19.9582 -6.7489 -6.7489 -6.6719 -6.6719 -4.9642 -4.9642 -4.8245 -4.8245 -4.5874 -4.5874 -4.4000 -4.4000 -1.0618 -1.0618 2.6639 2.6639 5.5317 5.5317 6.1501 6.1501 6.9676 6.9676 7.1486 7.1486 8.7322 8.7322 9.1253 9.1253 9.7425 9.7425 10.1895 10.1895 k =-0.2948 0.6962 0.0611 ( 3443 PWs) bands (ev): -19.9991 -19.9991 -19.9580 -19.9580 -6.7490 -6.7490 -6.6724 -6.6724 -4.9656 -4.9656 -4.8232 -4.8232 -4.5894 -4.5894 -4.4020 -4.4020 -1.0574 -1.0574 2.6471 2.6471 5.5396 5.5396 6.1323 6.1323 6.9818 6.9818 7.1450 7.1450 8.7679 8.7679 9.0992 9.0992 9.7739 9.7739 10.1323 10.1323 k =-0.2948 0.6962 0.0815 ( 3447 PWs) bands (ev): -19.9987 -19.9987 -19.9579 -19.9579 -6.7491 -6.7491 -6.6732 -6.6732 -4.9674 -4.9674 -4.8213 -4.8213 -4.5921 -4.5921 -4.4046 -4.4046 -1.0512 -1.0512 2.6237 2.6237 5.5506 5.5506 6.1092 6.1092 7.0006 7.0006 7.1402 7.1402 8.8163 8.8163 9.0673 9.0673 9.8121 9.8121 10.0659 10.0659 k =-0.2948 0.6962 0.1019 ( 3451 PWs) bands (ev): -19.9982 -19.9982 -19.9577 -19.9577 -6.7492 -6.7492 -6.6742 -6.6742 -4.9696 -4.9696 -4.8191 -4.8191 -4.5956 -4.5956 -4.4080 -4.4080 -1.0433 -1.0433 2.5939 2.5939 5.5645 5.5645 6.0819 6.0819 7.0229 7.0229 7.1346 7.1346 8.8754 8.8754 9.0324 9.0324 9.8513 9.8513 9.9986 9.9986 k =-0.2948 0.6962 0.1223 ( 3453 PWs) bands (ev): -19.9975 -19.9975 -19.9574 -19.9574 -6.7493 -6.7493 -6.6754 -6.6754 -4.9722 -4.9722 -4.8165 -4.8165 -4.5998 -4.5998 -4.4120 -4.4120 -1.0336 -1.0336 2.5579 2.5579 5.5812 5.5812 6.0518 6.0518 7.0469 7.0469 7.1298 7.1298 8.9429 8.9429 8.9968 8.9968 9.8662 9.8662 9.9569 9.9569 k =-0.2948 0.6962 0.1427 ( 3451 PWs) bands (ev): -19.9967 -19.9967 -19.9571 -19.9571 -6.7495 -6.7495 -6.6768 -6.6768 -4.9751 -4.9751 -4.8137 -4.8137 -4.6045 -4.6045 -4.4166 -4.4166 -1.0221 -1.0221 2.5158 2.5158 5.6003 5.6003 6.0202 6.0202 7.0674 7.0674 7.1304 7.1304 8.9588 8.9588 9.0193 9.0193 9.8181 9.8181 9.9808 9.9808 k =-0.2948 0.6962 0.1631 ( 3447 PWs) bands (ev): -19.9958 -19.9958 -19.9568 -19.9568 -6.7498 -6.7498 -6.6784 -6.6784 -4.9782 -4.9782 -4.8107 -4.8107 -4.6098 -4.6098 -4.4218 -4.4218 -1.0088 -1.0088 2.4681 2.4681 5.6216 5.6216 5.9879 5.9879 7.0745 7.0745 7.1458 7.1458 8.9249 8.9249 9.0954 9.0954 9.7535 9.7535 10.0253 10.0253 k =-0.2948 0.6962 0.1834 ( 3451 PWs) bands (ev): -19.9949 -19.9949 -19.9564 -19.9564 -6.7501 -6.7501 -6.6803 -6.6803 -4.9814 -4.9814 -4.8076 -4.8076 -4.6156 -4.6156 -4.4274 -4.4274 -0.9938 -0.9938 2.4149 2.4149 5.6449 5.6449 5.9560 5.9560 7.0685 7.0685 7.1755 7.1755 8.8928 8.8928 9.1686 9.1686 9.6949 9.6949 10.0712 10.0712 k =-0.2948 0.6962 0.2038 ( 3453 PWs) bands (ev): -19.9938 -19.9938 -19.9560 -19.9560 -6.7504 -6.7504 -6.6823 -6.6823 -4.9848 -4.9848 -4.8045 -4.8045 -4.6218 -4.6218 -4.4335 -4.4335 -0.9770 -0.9770 2.3566 2.3566 5.6697 5.6697 5.9250 5.9250 7.0566 7.0566 7.2122 7.2122 8.8634 8.8634 9.2277 9.2277 9.6546 9.6546 10.1145 10.1145 k =-0.2948 0.6962 0.2242 ( 3453 PWs) bands (ev): -19.9926 -19.9926 -19.9556 -19.9556 -6.7509 -6.7509 -6.6846 -6.6846 -4.9882 -4.9882 -4.8015 -4.8015 -4.6282 -4.6282 -4.4398 -4.4398 -0.9584 -0.9584 2.2937 2.2937 5.6957 5.6957 5.8955 5.8955 7.0420 7.0420 7.2522 7.2522 8.8372 8.8372 9.2572 9.2572 9.6478 9.6478 10.1527 10.1527 k =-0.2948 0.6962 0.2446 ( 3453 PWs) bands (ev): -19.9914 -19.9914 -19.9552 -19.9552 -6.7514 -6.7514 -6.6870 -6.6870 -4.9916 -4.9916 -4.7987 -4.7987 -4.6349 -4.6349 -4.4464 -4.4464 -0.9379 -0.9379 2.2264 2.2264 5.7223 5.7223 5.8679 5.8679 7.0259 7.0259 7.2943 7.2943 8.8144 8.8144 9.2485 9.2485 9.6821 9.6821 10.1844 10.1844 k =-0.2948 0.6962 0.2650 ( 3459 PWs) bands (ev): -19.9900 -19.9900 -19.9547 -19.9547 -6.7520 -6.7520 -6.6897 -6.6897 -4.9950 -4.9950 -4.7962 -4.7962 -4.6415 -4.6415 -4.4531 -4.4531 -0.9157 -0.9157 2.1554 2.1554 5.7488 5.7488 5.8427 5.8427 7.0092 7.0092 7.3374 7.3374 8.7953 8.7953 9.2123 9.2123 9.7463 9.7463 10.2089 10.2089 k =-0.2948 0.6962 0.2854 ( 3465 PWs) bands (ev): -19.9886 -19.9886 -19.9542 -19.9542 -6.7527 -6.7527 -6.6925 -6.6925 -4.9983 -4.9983 -4.7941 -4.7941 -4.6482 -4.6482 -4.4599 -4.4599 -0.8917 -0.8917 2.0808 2.0808 5.7736 5.7736 5.8210 5.8210 6.9924 6.9924 7.3809 7.3809 8.7797 8.7797 9.1630 9.1630 9.8252 9.8252 10.2263 10.2263 k =-0.2948 0.6962 0.3057 ( 3468 PWs) bands (ev): -19.9872 -19.9872 -19.9538 -19.9538 -6.7534 -6.7534 -6.6954 -6.6954 -5.0014 -5.0014 -4.7926 -4.7926 -4.6546 -4.6546 -4.4667 -4.4667 -0.8658 -0.8658 2.0033 2.0033 5.7855 5.7855 5.8136 5.8136 6.9763 6.9763 7.4238 7.4238 8.7678 8.7678 9.1095 9.1095 9.9095 9.9095 10.2376 10.2376 k =-0.2948 0.6962 0.3261 ( 3470 PWs) bands (ev): -19.9857 -19.9857 -19.9533 -19.9533 -6.7542 -6.7542 -6.6986 -6.6986 -5.0043 -5.0043 -4.7916 -4.7916 -4.6608 -4.6608 -4.4734 -4.4734 -0.8381 -0.8381 1.9232 1.9232 5.7726 5.7726 5.8319 5.8319 6.9613 6.9613 7.4653 7.4653 8.7591 8.7591 9.0561 9.0561 9.9944 9.9944 10.2442 10.2442 k =-0.2948 0.6962 0.3465 ( 3472 PWs) bands (ev): -19.9841 -19.9841 -19.9529 -19.9529 -6.7552 -6.7552 -6.7018 -6.7018 -5.0070 -5.0070 -4.7914 -4.7914 -4.6665 -4.6665 -4.4800 -4.4800 -0.8086 -0.8086 1.8409 1.8409 5.7565 5.7565 5.8535 5.8535 6.9481 6.9481 7.5046 7.5046 8.7537 8.7537 9.0055 9.0055 10.0777 10.0777 10.2478 10.2478 k =-0.2948 0.6962 0.3669 ( 3470 PWs) bands (ev): -19.9825 -19.9825 -19.9525 -19.9525 -6.7561 -6.7561 -6.7052 -6.7052 -5.0095 -5.0095 -4.7920 -4.7920 -4.6718 -4.6718 -4.4863 -4.4863 -0.7772 -0.7772 1.7569 1.7569 5.7418 5.7418 5.8733 5.8733 6.9375 6.9375 7.5405 7.5405 8.7511 8.7511 8.9590 8.9590 10.1574 10.1574 10.2504 10.2504 k =-0.2948 0.6962 0.3873 ( 3474 PWs) bands (ev): -19.9808 -19.9808 -19.9521 -19.9521 -6.7572 -6.7572 -6.7087 -6.7087 -5.0117 -5.0117 -4.7934 -4.7934 -4.6764 -4.6764 -4.4922 -4.4922 -0.7439 -0.7439 1.6714 1.6714 5.7288 5.7288 5.8903 5.8903 6.9299 6.9299 7.5722 7.5722 8.7511 8.7511 8.9179 8.9179 10.2261 10.2261 10.2603 10.2603 k =-0.2948 0.6962 0.4077 ( 3472 PWs) bands (ev): -19.9792 -19.9792 -19.9517 -19.9517 -6.7583 -6.7583 -6.7123 -6.7123 -5.0136 -5.0136 -4.7957 -4.7957 -4.6805 -4.6805 -4.4979 -4.4979 -0.7088 -0.7088 1.5849 1.5849 5.7175 5.7175 5.9039 5.9039 6.9259 6.9259 7.5987 7.5987 8.7533 8.7533 8.8829 8.8829 10.2453 10.2453 10.3172 10.3172 k =-0.2948 0.6962 0.4280 ( 3464 PWs) bands (ev): -19.9775 -19.9775 -19.9513 -19.9513 -6.7594 -6.7594 -6.7160 -6.7160 -5.0152 -5.0152 -4.7987 -4.7987 -4.6841 -4.6841 -4.5030 -4.5030 -0.6717 -0.6717 1.4977 1.4977 5.7080 5.7080 5.9138 5.9138 6.9258 6.9258 7.6193 7.6193 8.7572 8.7572 8.8546 8.8546 10.2496 10.2496 10.3873 10.3873 k =-0.2948 0.6962 0.4484 ( 3468 PWs) bands (ev): -19.9758 -19.9758 -19.9510 -19.9510 -6.7605 -6.7605 -6.7197 -6.7197 -5.0166 -5.0166 -4.8024 -4.8024 -4.6872 -4.6872 -4.5078 -4.5078 -0.6327 -0.6327 1.4101 1.4101 5.7002 5.7002 5.9199 5.9199 6.9299 6.9299 7.6334 7.6334 8.7624 8.7624 8.8335 8.8335 10.2547 10.2547 10.4562 10.4562 k =-0.2948 0.6962 0.4688 ( 3464 PWs) bands (ev): -19.9741 -19.9741 -19.9508 -19.9508 -6.7616 -6.7616 -6.7234 -6.7234 -5.0176 -5.0176 -4.8066 -4.8066 -4.6898 -4.6898 -4.5120 -4.5120 -0.5918 -0.5918 1.3224 1.3224 5.6939 5.6939 5.9220 5.9220 6.9382 6.9382 7.6406 7.6406 8.7683 8.7683 8.8196 8.8196 10.2620 10.2620 10.5235 10.5235 k =-0.2948 0.6962 0.4892 ( 3470 PWs) bands (ev): -19.9724 -19.9724 -19.9506 -19.9506 -6.7627 -6.7627 -6.7271 -6.7271 -5.0183 -5.0183 -4.8112 -4.8112 -4.6922 -4.6922 -4.5157 -4.5157 -0.5489 -0.5489 1.2348 1.2348 5.6892 5.6892 5.9205 5.9205 6.9504 6.9504 7.6411 7.6411 8.7743 8.7743 8.8127 8.8127 10.2722 10.2722 10.5890 10.5890 k =-0.2948 0.6962 0.5096 ( 3471 PWs) bands (ev): -19.9708 -19.9708 -19.9505 -19.9505 -6.7638 -6.7638 -6.7308 -6.7308 -5.0187 -5.0187 -4.8161 -4.8161 -4.6944 -4.6944 -4.5190 -4.5190 -0.5040 -0.5040 1.1477 1.1477 5.6859 5.6859 5.9156 5.9156 6.9665 6.9665 7.6353 7.6353 8.7803 8.7803 8.8121 8.8121 10.2856 10.2856 10.6528 10.6528 k =-0.2948 0.6962 0.5300 ( 3470 PWs) bands (ev): -19.9692 -19.9692 -19.9504 -19.9504 -6.7647 -6.7647 -6.7344 -6.7344 -5.0189 -5.0189 -4.8211 -4.8211 -4.6963 -4.6963 -4.5217 -4.5217 -0.4572 -0.4572 1.0611 1.0611 5.6840 5.6840 5.9079 5.9079 6.9859 6.9859 7.6236 7.6236 8.7865 8.7865 8.8160 8.8160 10.3026 10.3026 10.7143 10.7143 k =-0.2948 0.6962 0.5503 ( 3466 PWs) bands (ev): -19.9676 -19.9676 -19.9504 -19.9504 -6.7656 -6.7656 -6.7379 -6.7379 -5.0188 -5.0188 -4.8262 -4.8262 -4.6982 -4.6982 -4.5240 -4.5240 -0.4084 -0.4084 0.9753 0.9753 5.6835 5.6835 5.8978 5.8978 7.0082 7.0082 7.6070 7.6070 8.7938 8.7938 8.8226 8.8226 10.3234 10.3234 10.7727 10.7727 k =-0.2948 0.6962 0.5707 ( 3470 PWs) bands (ev): -19.9660 -19.9660 -19.9504 -19.9504 -6.7663 -6.7663 -6.7414 -6.7414 -5.0185 -5.0185 -4.8311 -4.8311 -4.7000 -4.7000 -4.5258 -4.5258 -0.3576 -0.3576 0.8905 0.8905 5.6842 5.6842 5.8859 5.8859 7.0331 7.0331 7.5862 7.5862 8.8023 8.8023 8.8302 8.8302 10.3479 10.3479 10.8259 10.8259 k =-0.2948 0.6962 0.5911 ( 3464 PWs) bands (ev): -19.9645 -19.9645 -19.9506 -19.9506 -6.7669 -6.7669 -6.7447 -6.7447 -5.0181 -5.0181 -4.8357 -4.8357 -4.7017 -4.7017 -4.5272 -4.5272 -0.3048 -0.3048 0.8069 0.8069 5.6862 5.6862 5.8726 5.8726 7.0600 7.0600 7.5620 7.5620 8.8116 8.8116 8.8382 8.8382 10.3763 10.3763 10.8709 10.8709 k =-0.2948 0.6962 0.6115 ( 3470 PWs) bands (ev): -19.9630 -19.9630 -19.9508 -19.9508 -6.7673 -6.7673 -6.7478 -6.7478 -5.0176 -5.0176 -4.8401 -4.8401 -4.7033 -4.7033 -4.5284 -4.5284 -0.2500 -0.2500 0.7245 0.7245 5.6894 5.6894 5.8585 5.8585 7.0885 7.0885 7.5351 7.5351 8.8213 8.8213 8.8459 8.8459 10.4085 10.4085 10.9035 10.9035 k =-0.2948 0.6962 0.6319 ( 3470 PWs) bands (ev): -19.9617 -19.9617 -19.9511 -19.9511 -6.7676 -6.7676 -6.7508 -6.7508 -5.0169 -5.0169 -4.8440 -4.8440 -4.7048 -4.7048 -4.5292 -4.5292 -0.1932 -0.1932 0.6435 0.6435 5.6937 5.6937 5.8439 5.8439 7.1184 7.1184 7.5061 7.5061 8.8308 8.8308 8.8529 8.8529 10.4443 10.4443 10.9192 10.9192 k =-0.2948 0.6962 0.6522 ( 3469 PWs) bands (ev): -19.9603 -19.9603 -19.9515 -19.9515 -6.7676 -6.7676 -6.7535 -6.7535 -5.0163 -5.0163 -4.8475 -4.8475 -4.7061 -4.7061 -4.5298 -4.5298 -0.1344 -0.1344 0.5641 0.5641 5.6990 5.6990 5.8293 5.8293 7.1494 7.1494 7.4757 7.4757 8.8397 8.8397 8.8590 8.8590 10.4835 10.4835 10.9156 10.9156 k =-0.2948 0.6962 0.6726 ( 3463 PWs) bands (ev): -19.9591 -19.9591 -19.9520 -19.9520 -6.7674 -6.7674 -6.7560 -6.7560 -5.0157 -5.0157 -4.8505 -4.8505 -4.7072 -4.7072 -4.5303 -4.5303 -0.0736 -0.0736 0.4864 0.4864 5.7051 5.7051 5.8153 5.8153 7.1811 7.1811 7.4441 7.4441 8.8477 8.8477 8.8640 8.8640 10.5260 10.5260 10.8944 10.8944 k =-0.2948 0.6962 0.6930 ( 3465 PWs) bands (ev): -19.9579 -19.9579 -19.9526 -19.9526 -6.7670 -6.7670 -6.7583 -6.7583 -5.0151 -5.0151 -4.8528 -4.8528 -4.7081 -4.7081 -4.5306 -4.5306 -0.0110 -0.0110 0.4105 0.4105 5.7119 5.7119 5.8021 5.8021 7.2135 7.2135 7.4118 7.4118 8.8544 8.8544 8.8678 8.8678 10.5711 10.5711 10.8599 10.8599 k =-0.2948 0.6962 0.7134 ( 3461 PWs) bands (ev): -19.9568 -19.9568 -19.9533 -19.9533 -6.7663 -6.7663 -6.7603 -6.7603 -5.0147 -5.0147 -4.8545 -4.8545 -4.7088 -4.7088 -4.5308 -4.5308 0.0533 0.0533 0.3367 0.3367 5.7186 5.7186 5.7908 5.7908 7.2463 7.2463 7.3790 7.3790 8.8596 8.8596 8.8704 8.8704 10.6185 10.6185 10.8171 10.8171 k =-0.2948 0.6962 0.7338 ( 3457 PWs) bands (ev): -19.9558 -19.9558 -19.9540 -19.9540 -6.7655 -6.7655 -6.7619 -6.7619 -5.0144 -5.0144 -4.8556 -4.8556 -4.7092 -4.7092 -4.5309 -4.5309 0.1183 0.1183 0.2659 0.2659 5.7240 5.7240 5.7825 5.7825 7.2793 7.2793 7.3458 7.3458 8.8629 8.8629 8.8717 8.8717 10.6672 10.6672 10.7701 10.7701 k =-0.2948 0.6962 0.7542 ( 3458 PWs) bands (ev): -19.9549 -19.9549 -19.9549 -19.9549 -6.7650 -6.7650 -6.7627 -6.7627 -5.0144 -5.0144 -4.8559 -4.8559 -4.7094 -4.7094 -4.5309 -4.5309 0.1674 0.1674 0.2150 0.2150 5.7263 5.7263 5.7793 5.7793 7.3117 7.3117 7.3135 7.3135 8.8641 8.8641 8.8721 8.8721 10.7070 10.7070 10.7307 10.7307 k =-0.2948 0.6962 0.7542 ( 3458 PWs) bands (ev): -19.9549 -19.9549 -19.9549 -19.9549 -6.7650 -6.7650 -6.7627 -6.7627 -5.0144 -5.0144 -4.8559 -4.8559 -4.7094 -4.7094 -4.5309 -4.5309 0.1674 0.1674 0.2150 0.2150 5.7263 5.7263 5.7793 5.7793 7.3117 7.3117 7.3135 7.3135 8.8641 8.8641 8.8721 8.8721 10.7070 10.7070 10.7307 10.7307 k =-0.3027 0.6776 0.7542 ( 3458 PWs) bands (ev): -19.9549 -19.9549 -19.9549 -19.9549 -6.7652 -6.7652 -6.7635 -6.7635 -5.0165 -5.0165 -4.8620 -4.8620 -4.7020 -4.7020 -4.5259 -4.5259 0.1772 0.1772 0.2267 0.2267 5.6990 5.6990 5.7503 5.7503 7.3187 7.3187 7.3194 7.3194 8.8655 8.8655 8.8719 8.8719 10.6119 10.6119 10.6340 10.6340 k =-0.3106 0.6590 0.7542 ( 3470 PWs) bands (ev): -19.9551 -19.9551 -19.9551 -19.9551 -6.7655 -6.7655 -6.7643 -6.7643 -5.0184 -5.0184 -4.8681 -4.8681 -4.6943 -4.6943 -4.5209 -4.5209 0.1876 0.1876 0.2387 0.2387 5.6722 5.6722 5.7220 5.7220 7.3246 7.3246 7.3248 7.3248 8.8654 8.8654 8.8705 8.8705 10.5142 10.5142 10.5351 10.5351 k =-0.3185 0.6403 0.7542 ( 3478 PWs) bands (ev): -19.9552 -19.9552 -19.9552 -19.9552 -6.7657 -6.7657 -6.7651 -6.7651 -5.0199 -5.0199 -4.8742 -4.8742 -4.6862 -4.6862 -4.5161 -4.5161 0.1985 0.1985 0.2510 0.2510 5.6461 5.6461 5.6944 5.6944 7.3289 7.3289 7.3298 7.3298 8.8645 8.8645 8.8686 8.8686 10.4152 10.4152 10.4351 10.4351 k =-0.3264 0.6217 0.7542 ( 3480 PWs) bands (ev): -19.9553 -19.9553 -19.9553 -19.9553 -6.7659 -6.7659 -6.7658 -6.7658 -5.0212 -5.0212 -4.8803 -4.8803 -4.6779 -4.6779 -4.5115 -4.5115 0.2098 0.2098 0.2634 0.2634 5.6210 5.6210 5.6680 5.6680 7.3319 7.3319 7.3333 7.3333 8.8637 8.8637 8.8671 8.8671 10.3161 10.3161 10.3352 10.3352 k =-0.3343 0.6031 0.7542 ( 3484 PWs) bands (ev): -19.9555 -19.9555 -19.9555 -19.9555 -6.7665 -6.7665 -6.7661 -6.7661 -5.0221 -5.0221 -4.8863 -4.8863 -4.6692 -4.6692 -4.5070 -4.5070 0.2215 0.2215 0.2759 0.2759 5.5972 5.5972 5.6430 5.6430 7.3333 7.3333 7.3349 7.3349 8.8639 8.8639 8.8666 8.8666 10.2177 10.2177 10.2360 10.2360 k =-0.3422 0.5844 0.7542 ( 3488 PWs) bands (ev): -19.9556 -19.9556 -19.9556 -19.9556 -6.7672 -6.7672 -6.7664 -6.7664 -5.0227 -5.0227 -4.8922 -4.8922 -4.6604 -4.6604 -4.5028 -4.5028 0.2333 0.2333 0.2884 0.2884 5.5748 5.5748 5.6196 5.6196 7.3327 7.3327 7.3344 7.3344 8.8660 8.8660 8.8682 8.8682 10.1205 10.1205 10.1382 10.1382 k =-0.3501 0.5658 0.7542 ( 3504 PWs) bands (ev): -19.9558 -19.9558 -19.9558 -19.9558 -6.7678 -6.7678 -6.7666 -6.7666 -5.0231 -5.0231 -4.8980 -4.8980 -4.6514 -4.6514 -4.4987 -4.4987 0.2453 0.2453 0.3006 0.3006 5.5542 5.5542 5.5979 5.5979 7.3298 7.3298 7.3314 7.3314 8.8707 8.8707 8.8725 8.8725 10.0252 10.0252 10.0425 10.0425 k =-0.3580 0.5472 0.7542 ( 3504 PWs) bands (ev): -19.9560 -19.9560 -19.9559 -19.9559 -6.7684 -6.7684 -6.7669 -6.7669 -5.0231 -5.0231 -4.9037 -4.9037 -4.6422 -4.6422 -4.4949 -4.4949 0.2573 0.2573 0.3125 0.3125 5.5355 5.5355 5.5783 5.5783 7.3243 7.3243 7.3255 7.3255 8.8791 8.8791 8.8805 8.8805 9.9323 9.9323 9.9492 9.9492 k =-0.3659 0.5285 0.7542 ( 3496 PWs) bands (ev): -19.9561 -19.9561 -19.9561 -19.9561 -6.7690 -6.7690 -6.7671 -6.7671 -5.0228 -5.0228 -4.9093 -4.9093 -4.6329 -4.6329 -4.4914 -4.4914 0.2692 0.2692 0.3241 0.3241 5.5189 5.5189 5.5607 5.5607 7.3158 7.3158 7.3166 7.3166 8.8919 8.8919 8.8929 8.8929 9.8423 9.8423 9.8589 9.8589 k =-0.3737 0.5099 0.7542 ( 3480 PWs) bands (ev): -19.9563 -19.9563 -19.9563 -19.9563 -6.7695 -6.7695 -6.7674 -6.7674 -5.0223 -5.0223 -4.9147 -4.9147 -4.6236 -4.6236 -4.4882 -4.4882 0.2810 0.2810 0.3351 0.3351 5.5046 5.5046 5.5453 5.5453 7.3043 7.3043 7.3044 7.3044 8.9097 8.9097 8.9101 8.9101 9.7556 9.7556 9.7721 9.7721 k =-0.3816 0.4913 0.7542 ( 3488 PWs) bands (ev): -19.9565 -19.9565 -19.9565 -19.9565 -6.7700 -6.7700 -6.7677 -6.7677 -5.0214 -5.0214 -4.9199 -4.9199 -4.6142 -4.6142 -4.4853 -4.4853 0.2925 0.2925 0.3455 0.3455 5.4925 5.4925 5.5322 5.5322 7.2890 7.2890 7.2897 7.2897 8.9328 8.9328 8.9330 8.9330 9.6727 9.6727 9.6893 9.6893 k =-0.3895 0.4726 0.7542 ( 3488 PWs) bands (ev): -19.9566 -19.9566 -19.9566 -19.9566 -6.7704 -6.7704 -6.7681 -6.7681 -5.0204 -5.0204 -4.9251 -4.9251 -4.6049 -4.6049 -4.4828 -4.4828 0.3038 0.3038 0.3553 0.3553 5.4828 5.4828 5.5213 5.5213 7.2706 7.2706 7.2720 7.2720 8.9611 8.9611 8.9622 8.9622 9.5939 9.5939 9.6109 9.6109 k =-0.3974 0.4540 0.7542 ( 3484 PWs) bands (ev): -19.9568 -19.9568 -19.9568 -19.9568 -6.7709 -6.7709 -6.7684 -6.7684 -5.0190 -5.0190 -4.9300 -4.9300 -4.5956 -4.5956 -4.4806 -4.4806 0.3147 0.3147 0.3644 0.3644 5.4754 5.4754 5.5127 5.5127 7.2494 7.2494 7.2516 7.2516 8.9950 8.9950 8.9973 8.9973 9.5195 9.5195 9.5374 9.5374 k =-0.4053 0.4353 0.7542 ( 3484 PWs) bands (ev): -19.9570 -19.9570 -19.9570 -19.9570 -6.7712 -6.7712 -6.7687 -6.7687 -5.0174 -5.0174 -4.9349 -4.9349 -4.5864 -4.5864 -4.4789 -4.4789 0.3251 0.3251 0.3727 0.3727 5.4703 5.4703 5.5062 5.5062 7.2258 7.2258 7.2288 7.2288 9.0342 9.0342 9.0385 9.0385 9.4502 9.4502 9.4697 9.4697 k =-0.4132 0.4167 0.7542 ( 3488 PWs) bands (ev): -19.9571 -19.9571 -19.9571 -19.9571 -6.7716 -6.7716 -6.7691 -6.7691 -5.0156 -5.0156 -4.9396 -4.9396 -4.5773 -4.5773 -4.4776 -4.4776 0.3351 0.3351 0.3802 0.3802 5.4674 5.4674 5.5017 5.5017 7.2003 7.2003 7.2041 7.2041 9.0777 9.0777 9.0854 9.0854 9.3862 9.3862 9.4090 9.4090 k =-0.4211 0.3981 0.7542 ( 3498 PWs) bands (ev): -19.9573 -19.9573 -19.9573 -19.9573 -6.7719 -6.7719 -6.7695 -6.7695 -5.0136 -5.0136 -4.9442 -4.9442 -4.5685 -4.5685 -4.4768 -4.4768 0.3445 0.3445 0.3868 0.3868 5.4666 5.4666 5.4990 5.4990 7.1735 7.1735 7.1780 7.1780 9.1224 9.1224 9.1369 9.1369 9.3290 9.3290 9.3584 9.3584 k =-0.4290 0.3794 0.7542 ( 3502 PWs) bands (ev): -19.9574 -19.9574 -19.9574 -19.9574 -6.7722 -6.7722 -6.7699 -6.7699 -5.0113 -5.0113 -4.9487 -4.9487 -4.5598 -4.5598 -4.4764 -4.4764 0.3534 0.3534 0.3925 0.3925 5.4675 5.4675 5.4979 5.4979 7.1462 7.1462 7.1512 7.1512 9.1594 9.1594 9.1873 9.1873 9.2841 9.2841 9.3270 9.3270 k =-0.4369 0.3608 0.7542 ( 3494 PWs) bands (ev): -19.9575 -19.9575 -19.9575 -19.9575 -6.7724 -6.7724 -6.7702 -6.7702 -5.0089 -5.0089 -4.9530 -4.9530 -4.5513 -4.5513 -4.4766 -4.4766 0.3617 0.3617 0.3973 0.3973 5.4700 5.4700 5.4980 5.4980 7.1190 7.1190 7.1243 7.1243 9.1688 9.1688 9.1984 9.1984 9.2897 9.2897 9.3344 9.3344 k =-0.4448 0.3422 0.7542 ( 3490 PWs) bands (ev): -19.9577 -19.9577 -19.9577 -19.9577 -6.7726 -6.7726 -6.7706 -6.7706 -5.0063 -5.0063 -4.9573 -4.9573 -4.5432 -4.5432 -4.4773 -4.4773 0.3694 0.3694 0.4012 0.4012 5.4738 5.4738 5.4992 5.4992 7.0928 7.0928 7.0981 7.0981 9.1497 9.1497 9.1660 9.1660 9.3501 9.3501 9.3817 9.3817 k =-0.4527 0.3235 0.7542 ( 3492 PWs) bands (ev): -19.9578 -19.9578 -19.9578 -19.9578 -6.7727 -6.7727 -6.7709 -6.7709 -5.0036 -5.0036 -4.9614 -4.9614 -4.5354 -4.5354 -4.4785 -4.4785 0.3764 0.3764 0.4042 0.4042 5.4784 5.4784 5.5009 5.5009 7.0682 7.0682 7.0734 7.0734 9.1216 9.1216 9.1310 9.1310 9.4239 9.4239 9.4488 9.4488 k =-0.4605 0.3049 0.7542 ( 3492 PWs) bands (ev): -19.9579 -19.9579 -19.9578 -19.9578 -6.7728 -6.7728 -6.7713 -6.7713 -5.0007 -5.0007 -4.9654 -4.9654 -4.5280 -4.5280 -4.4803 -4.4803 0.3828 0.3828 0.4063 0.4063 5.4835 5.4835 5.5028 5.5028 7.0461 7.0461 7.0509 7.0509 9.0942 9.0942 9.1000 9.1000 9.5042 9.5042 9.5260 9.5260 k =-0.4684 0.2863 0.7542 ( 3492 PWs) bands (ev): -19.9579 -19.9579 -19.9579 -19.9579 -6.7728 -6.7728 -6.7716 -6.7716 -4.9976 -4.9976 -4.9694 -4.9694 -4.5210 -4.5210 -4.4826 -4.4826 0.3885 0.3885 0.4075 0.4075 5.4888 5.4888 5.5046 5.5046 7.0270 7.0270 7.0312 7.0312 9.0705 9.0705 9.0742 9.0742 9.5897 9.5897 9.6098 9.6098 k =-0.4763 0.2676 0.7542 ( 3496 PWs) bands (ev): -19.9580 -19.9580 -19.9580 -19.9580 -6.7728 -6.7728 -6.7719 -6.7719 -4.9945 -4.9945 -4.9733 -4.9733 -4.5144 -4.5144 -4.4855 -4.4855 0.3935 0.3935 0.4079 0.4079 5.4939 5.4939 5.5060 5.5060 7.0116 7.0116 7.0150 7.0150 9.0516 9.0516 9.0539 9.0539 9.6791 9.6791 9.6983 9.6983 k =-0.4842 0.2490 0.7542 ( 3496 PWs) bands (ev): -19.9580 -19.9580 -19.9580 -19.9580 -6.7728 -6.7728 -6.7721 -6.7721 -4.9912 -4.9912 -4.9770 -4.9770 -4.5083 -4.5083 -4.4890 -4.4890 0.3978 0.3978 0.4075 0.4075 5.4984 5.4984 5.5066 5.5066 7.0005 7.0005 7.0028 7.0028 9.0379 9.0379 9.0393 9.0393 9.7708 9.7708 9.7892 9.7892 k =-0.4921 0.2304 0.7542 ( 3488 PWs) bands (ev): -19.9581 -19.9581 -19.9581 -19.9581 -6.7727 -6.7727 -6.7724 -6.7724 -4.9878 -4.9878 -4.9807 -4.9807 -4.5027 -4.5027 -4.4930 -4.4930 0.4014 0.4014 0.4062 0.4062 5.5020 5.5020 5.5062 5.5062 6.9939 6.9939 6.9951 6.9951 9.0297 9.0297 9.0304 9.0304 9.8595 9.8595 9.8748 9.8748 k =-0.5000 0.2117 0.7542 ( 3496 PWs) bands (ev): -19.9581 -19.9581 -19.9581 -19.9581 -6.7725 -6.7725 -6.7725 -6.7725 -4.9843 -4.9843 -4.9843 -4.9843 -4.4976 -4.4976 -4.4976 -4.4976 0.4042 0.4042 0.4042 0.4042 5.5046 5.5046 5.5046 5.5046 6.9920 6.9920 6.9920 6.9920 9.0272 9.0272 9.0272 9.0272 9.9156 9.9156 9.9156 9.9156 k =-0.5000 0.2117 0.7542 ( 3496 PWs) bands (ev): -19.9581 -19.9581 -19.9581 -19.9581 -6.7725 -6.7725 -6.7725 -6.7725 -4.9843 -4.9843 -4.9843 -4.9843 -4.4976 -4.4976 -4.4976 -4.4976 0.4042 0.4042 0.4042 0.4042 5.5046 5.5046 5.5046 5.5046 6.9920 6.9920 6.9920 6.9920 9.0272 9.0272 9.0272 9.0272 9.9156 9.9156 9.9156 9.9156 k =-0.5000 0.2117 0.7338 ( 3492 PWs) bands (ev): -19.9581 -19.9581 -19.9581 -19.9581 -6.7734 -6.7734 -6.7712 -6.7712 -4.9896 -4.9896 -4.9784 -4.9784 -4.5018 -4.5018 -4.4935 -4.4935 0.3179 0.3179 0.4919 0.4919 5.4253 5.4253 5.5858 5.5858 6.9636 6.9636 7.0228 7.0228 8.9900 8.9900 9.0628 9.0628 9.8722 9.8722 9.9656 9.9656 k =-0.5000 0.2117 0.7134 ( 3494 PWs) bands (ev): -19.9583 -19.9583 -19.9582 -19.9582 -6.7739 -6.7739 -6.7694 -6.7694 -4.9942 -4.9942 -4.9718 -4.9718 -4.5063 -4.5063 -4.4896 -4.4896 0.2331 0.2331 0.5807 0.5807 5.3482 5.3482 5.6685 5.6685 6.9375 6.9375 7.0561 7.0561 8.9510 8.9510 9.0972 9.0972 9.8366 9.8366 9.9651 9.9651 k =-0.5000 0.2117 0.6930 ( 3494 PWs) bands (ev): -19.9585 -19.9585 -19.9584 -19.9584 -6.7739 -6.7739 -6.7672 -6.7672 -4.9981 -4.9981 -4.9646 -4.9646 -4.5111 -4.5111 -4.4860 -4.4860 0.1499 0.1499 0.6706 0.6706 5.2736 5.2736 5.7524 5.7524 6.9133 6.9133 7.0919 7.0919 8.9103 8.9103 9.1306 9.1306 9.8090 9.8090 9.9098 9.9098 k =-0.5000 0.2117 0.6726 ( 3498 PWs) bands (ev): -19.9588 -19.9588 -19.9587 -19.9587 -6.7734 -6.7734 -6.7646 -6.7646 -5.0014 -5.0014 -4.9568 -4.9568 -4.5160 -4.5160 -4.4826 -4.4826 0.0685 0.0685 0.7613 0.7613 5.2019 5.2019 5.8370 5.8370 6.8912 6.8912 7.1306 7.1306 8.8681 8.8681 9.1637 9.1637 9.7890 9.7890 9.8577 9.8577 k =-0.5000 0.2117 0.6522 ( 3500 PWs) bands (ev): -19.9592 -19.9592 -19.9591 -19.9591 -6.7725 -6.7725 -6.7616 -6.7616 -5.0039 -5.0039 -4.9484 -4.9484 -4.5211 -4.5211 -4.4793 -4.4793 -0.0110 -0.0110 0.8526 0.8526 5.1335 5.1335 5.9220 5.9220 6.8708 6.8708 7.1720 7.1720 8.8249 8.8249 9.1967 9.1967 9.7749 9.7749 9.8116 9.8116 k =-0.5000 0.2117 0.6319 ( 3492 PWs) bands (ev): -19.9597 -19.9597 -19.9596 -19.9596 -6.7712 -6.7712 -6.7582 -6.7582 -5.0058 -5.0058 -4.9394 -4.9394 -4.5264 -4.5264 -4.4763 -4.4763 -0.0887 -0.0887 0.9441 0.9441 5.0688 5.0688 6.0069 6.0069 6.8520 6.8520 7.2164 7.2164 8.7811 8.7811 9.2303 9.2303 9.7551 9.7551 9.7830 9.7830 k =-0.5000 0.2117 0.6115 ( 3488 PWs) bands (ev): -19.9603 -19.9603 -19.9601 -19.9601 -6.7694 -6.7694 -6.7546 -6.7546 -5.0070 -5.0070 -4.9299 -4.9299 -4.5319 -4.5319 -4.4735 -4.4735 -0.1643 -0.1643 1.0357 1.0357 5.0082 5.0082 6.0912 6.0912 6.8346 6.8346 7.2639 7.2639 8.7375 8.7375 9.2645 9.2645 9.7203 9.7203 9.7803 9.7803 k =-0.5000 0.2117 0.5911 ( 3484 PWs) bands (ev): -19.9609 -19.9609 -19.9607 -19.9607 -6.7673 -6.7673 -6.7506 -6.7506 -5.0074 -5.0074 -4.9198 -4.9198 -4.5375 -4.5375 -4.4709 -4.4709 -0.2379 -0.2379 1.1267 1.1267 4.9521 4.9521 6.1744 6.1744 6.8187 6.8187 7.3145 7.3145 8.6946 8.6946 9.2996 9.2996 9.6867 9.6867 9.7873 9.7873 k =-0.5000 0.2117 0.5707 ( 3488 PWs) bands (ev): -19.9616 -19.9616 -19.9614 -19.9614 -6.7648 -6.7648 -6.7464 -6.7464 -5.0072 -5.0072 -4.9092 -4.9092 -4.5433 -4.5433 -4.4685 -4.4685 -0.3094 -0.3094 1.2170 1.2170 4.9011 4.9011 6.2560 6.2560 6.8040 6.8040 7.3682 7.3682 8.6531 8.6531 9.3357 9.3357 9.6572 9.6572 9.8000 9.8000 k =-0.5000 0.2117 0.5503 ( 3484 PWs) bands (ev): -19.9624 -19.9624 -19.9622 -19.9622 -6.7619 -6.7619 -6.7419 -6.7419 -5.0063 -5.0063 -4.8982 -4.8982 -4.5492 -4.5492 -4.4662 -4.4662 -0.3787 -0.3787 1.3061 1.3061 4.8556 4.8556 6.3352 6.3352 6.7904 6.7904 7.4252 7.4252 8.6134 8.6134 9.3727 9.3727 9.6327 9.6327 9.8173 9.8173 k =-0.5000 0.2117 0.5300 ( 3472 PWs) bands (ev): -19.9632 -19.9632 -19.9630 -19.9630 -6.7587 -6.7587 -6.7373 -6.7373 -5.0047 -5.0047 -4.8867 -4.8867 -4.5552 -4.5552 -4.4642 -4.4642 -0.4457 -0.4457 1.3933 1.3933 4.8162 4.8162 6.4113 6.4113 6.7780 6.7780 7.4855 7.4855 8.5762 8.5762 9.4102 9.4102 9.6134 9.6134 9.8381 9.8381 k =-0.5000 0.2117 0.5096 ( 3472 PWs) bands (ev): -19.9640 -19.9640 -19.9638 -19.9638 -6.7553 -6.7553 -6.7325 -6.7325 -5.0024 -5.0024 -4.8749 -4.8749 -4.5613 -4.5613 -4.4623 -4.4623 -0.5106 -0.5106 1.4782 1.4782 4.7836 4.7836 6.4833 6.4833 6.7670 6.7670 7.5491 7.5491 8.5418 8.5418 9.4475 9.4475 9.6000 9.6000 9.8615 9.8615 k =-0.5000 0.2117 0.4892 ( 3468 PWs) bands (ev): -19.9650 -19.9650 -19.9647 -19.9647 -6.7516 -6.7516 -6.7277 -6.7277 -4.9994 -4.9994 -4.8627 -4.8627 -4.5675 -4.5675 -4.4606 -4.4606 -0.5731 -0.5731 1.5602 1.5602 4.7584 4.7584 6.5500 6.5500 6.7578 6.7578 7.6161 7.6161 8.5105 8.5105 9.4830 9.4830 9.5933 9.5933 9.8865 9.8865 k =-0.5000 0.2117 0.4688 ( 3472 PWs) bands (ev): -19.9659 -19.9659 -19.9657 -19.9657 -6.7477 -6.7477 -6.7228 -6.7228 -4.9958 -4.9958 -4.8503 -4.8503 -4.5737 -4.5737 -4.4590 -4.4590 -0.6333 -0.6333 1.6387 1.6387 4.7413 4.7413 6.6088 6.6088 6.7521 6.7521 7.6864 7.6864 8.4823 8.4823 9.5139 9.5139 9.5954 9.5954 9.9122 9.9122 k =-0.5000 0.2117 0.4484 ( 3474 PWs) bands (ev): -19.9669 -19.9669 -19.9667 -19.9667 -6.7436 -6.7436 -6.7179 -6.7179 -4.9916 -4.9916 -4.8377 -4.8377 -4.5798 -4.5798 -4.4576 -4.4576 -0.6912 -0.6912 1.7130 1.7130 4.7329 4.7329 6.6542 6.6542 6.7550 6.7550 7.7602 7.7602 8.4571 8.4571 9.5365 9.5365 9.6087 9.6087 9.9375 9.9375 k =-0.5000 0.2117 0.4280 ( 3462 PWs) bands (ev): -19.9679 -19.9679 -19.9677 -19.9677 -6.7393 -6.7393 -6.7130 -6.7130 -4.9867 -4.9867 -4.8250 -4.8250 -4.5858 -4.5858 -4.4564 -4.4564 -0.7467 -0.7467 1.7825 1.7825 4.7339 4.7339 6.6771 6.6771 6.7748 6.7748 7.8373 7.8373 8.4348 8.4348 9.5516 9.5516 9.6301 9.6301 9.9618 9.9618 k =-0.5000 0.2117 0.4077 ( 3468 PWs) bands (ev): -19.9690 -19.9690 -19.9687 -19.9687 -6.7349 -6.7349 -6.7082 -6.7082 -4.9813 -4.9813 -4.8123 -4.8123 -4.5917 -4.5917 -4.4554 -4.4554 -0.7998 -0.7998 1.8467 1.8467 4.7449 4.7449 6.6805 6.6805 6.8081 6.8081 7.9178 7.9178 8.4147 8.4147 9.5644 9.5644 9.6513 9.6513 9.9846 9.9846 k =-0.5000 0.2117 0.3873 ( 3470 PWs) bands (ev): -19.9700 -19.9700 -19.9697 -19.9697 -6.7305 -6.7305 -6.7036 -6.7036 -4.9753 -4.9753 -4.7998 -4.7998 -4.5973 -4.5973 -4.4545 -4.4545 -0.8505 -0.8505 1.9051 1.9051 4.7663 4.7663 6.6759 6.6759 6.8432 6.8432 8.0016 8.0016 8.3961 8.3961 9.5776 9.5776 9.6647 9.6647 10.0062 10.0062 k =-0.5000 0.2117 0.3669 ( 3466 PWs) bands (ev): -19.9711 -19.9711 -19.9707 -19.9707 -6.7260 -6.7260 -6.6990 -6.6990 -4.9689 -4.9689 -4.7877 -4.7877 -4.6025 -4.6025 -4.4537 -4.4537 -0.8988 -0.8988 1.9574 1.9574 4.7985 4.7985 6.6685 6.6685 6.8749 6.8749 8.0888 8.0888 8.3780 8.3780 9.5905 9.5905 9.6649 9.6649 10.0275 10.0275 k =-0.5000 0.2117 0.3465 ( 3474 PWs) bands (ev): -19.9721 -19.9721 -19.9718 -19.9718 -6.7214 -6.7214 -6.6947 -6.6947 -4.9619 -4.9619 -4.7761 -4.7761 -4.6072 -4.6072 -4.4532 -4.4532 -0.9445 -0.9445 2.0033 2.0033 4.8418 4.8418 6.6600 6.6600 6.9017 6.9017 8.1792 8.1792 8.3596 8.3596 9.5932 9.5932 9.6555 9.6555 10.0501 10.0501 k =-0.5000 0.2117 0.3261 ( 3470 PWs) bands (ev): -19.9732 -19.9732 -19.9728 -19.9728 -6.7169 -6.7169 -6.6905 -6.6905 -4.9545 -4.9545 -4.7654 -4.7654 -4.6110 -4.6110 -4.4528 -4.4528 -0.9878 -0.9878 2.0429 2.0429 4.8961 4.8961 6.6511 6.6511 6.9233 6.9233 8.2727 8.2727 8.3400 8.3400 9.5573 9.5573 9.6611 9.6611 10.0761 10.0761 k =-0.5000 0.2117 0.3057 ( 3466 PWs) bands (ev): -19.9742 -19.9742 -19.9738 -19.9738 -6.7125 -6.7125 -6.6866 -6.6866 -4.9468 -4.9468 -4.7559 -4.7559 -4.6138 -4.6138 -4.4526 -4.4526 -1.0286 -1.0286 2.0764 2.0764 4.9613 4.9613 6.6421 6.6421 6.9399 6.9399 8.3181 8.3181 8.3695 8.3695 9.4829 9.4829 9.6823 9.6823 10.1076 10.1076 k =-0.5000 0.2117 0.2854 ( 3474 PWs) bands (ev): -19.9752 -19.9752 -19.9748 -19.9748 -6.7081 -6.7081 -6.6830 -6.6830 -4.9387 -4.9387 -4.7480 -4.7480 -4.6152 -4.6152 -4.4526 -4.4526 -1.0669 -1.0669 2.1039 2.1039 5.0369 5.0369 6.6331 6.6331 6.9521 6.9521 8.2942 8.2942 8.4690 8.4690 9.3833 9.3833 9.7095 9.7095 10.1456 10.1456 k =-0.5000 0.2117 0.2650 ( 3474 PWs) bands (ev): -19.9761 -19.9761 -19.9757 -19.9757 -6.7038 -6.7038 -6.6796 -6.6796 -4.9303 -4.9303 -4.7420 -4.7420 -4.6149 -4.6149 -4.4529 -4.4529 -1.1026 -1.1026 2.1261 2.1261 5.1226 5.1226 6.6244 6.6244 6.9604 6.9604 8.2678 8.2678 8.5712 8.5712 9.2659 9.2659 9.7398 9.7398 10.1836 10.1836 k =-0.5000 0.2117 0.2446 ( 3474 PWs) bands (ev): -19.9771 -19.9771 -19.9766 -19.9766 -6.6997 -6.6997 -6.6765 -6.6765 -4.9217 -4.9217 -4.7382 -4.7382 -4.6127 -4.6127 -4.4534 -4.4534 -1.1358 -1.1358 2.1434 2.1434 5.2175 5.2175 6.6159 6.6159 6.9654 6.9654 8.2393 8.2393 8.6752 8.6752 9.1359 9.1359 9.7722 9.7722 10.1524 10.1524 k =-0.5000 0.2117 0.2242 ( 3470 PWs) bands (ev): -19.9779 -19.9779 -19.9775 -19.9775 -6.6957 -6.6957 -6.6738 -6.6738 -4.9128 -4.9128 -4.7366 -4.7366 -4.6087 -4.6087 -4.4541 -4.4541 -1.1664 -1.1664 2.1564 2.1564 5.3209 5.3209 6.6078 6.6078 6.9679 6.9679 8.2094 8.2094 8.7777 8.7777 8.9997 8.9997 9.8053 9.8053 10.0788 10.0788 k =-0.5000 0.2117 0.2038 ( 3464 PWs) bands (ev): -19.9787 -19.9787 -19.9783 -19.9783 -6.6918 -6.6918 -6.6713 -6.6713 -4.9039 -4.9039 -4.7371 -4.7371 -4.6031 -4.6031 -4.4551 -4.4551 -1.1944 -1.1944 2.1659 2.1659 5.4320 5.4320 6.6001 6.6001 6.9683 6.9683 8.1787 8.1787 8.8117 8.8117 8.9265 8.9265 9.8369 9.8369 10.0025 10.0025 k =-0.5000 0.2117 0.1834 ( 3460 PWs) bands (ev): -19.9795 -19.9795 -19.9790 -19.9790 -6.6882 -6.6882 -6.6692 -6.6692 -4.8949 -4.8949 -4.7394 -4.7394 -4.5964 -4.5964 -4.4563 -4.4563 -1.2198 -1.2198 2.1723 2.1723 5.5498 5.5498 6.5929 6.5929 6.9673 6.9673 8.1481 8.1481 8.6758 8.6758 9.0196 9.0196 9.8569 9.8569 9.9406 9.9406 k =-0.5000 0.2117 0.1631 ( 3464 PWs) bands (ev): -19.9802 -19.9802 -19.9797 -19.9797 -6.6848 -6.6848 -6.6675 -6.6675 -4.8859 -4.8859 -4.7430 -4.7430 -4.5888 -4.5888 -4.4578 -4.4578 -1.2426 -1.2426 2.1764 2.1764 5.6732 5.6732 6.5864 6.5864 6.9653 6.9653 8.1184 8.1184 8.5194 8.5194 9.1310 9.1310 9.8269 9.8269 9.9339 9.9339 k =-0.5000 0.2117 0.1427 ( 3464 PWs) bands (ev): -19.9808 -19.9808 -19.9803 -19.9803 -6.6816 -6.6816 -6.6660 -6.6660 -4.8769 -4.8769 -4.7477 -4.7477 -4.5809 -4.5809 -4.4595 -4.4595 -1.2628 -1.2628 2.1787 2.1787 5.8008 5.8008 6.5804 6.5804 6.9626 6.9626 8.0903 8.0903 8.3596 8.3596 9.2452 9.2452 9.7708 9.7708 9.9598 9.9598 k =-0.5000 0.2117 0.1223 ( 3464 PWs) bands (ev): -19.9813 -19.9813 -19.9809 -19.9809 -6.6786 -6.6786 -6.6650 -6.6650 -4.8681 -4.8681 -4.7531 -4.7531 -4.5731 -4.5731 -4.4615 -4.4615 -1.2803 -1.2803 2.1797 2.1797 5.9310 5.9310 6.5752 6.5752 6.9598 6.9598 8.0645 8.0645 8.1999 8.1999 9.3600 9.3600 9.7174 9.7174 9.9890 9.9890 k =-0.5000 0.2117 0.1019 ( 3470 PWs) bands (ev): -19.9818 -19.9818 -19.9814 -19.9814 -6.6760 -6.6760 -6.6642 -6.6642 -4.8596 -4.8596 -4.7589 -4.7589 -4.5656 -4.5656 -4.4635 -4.4635 -1.2951 -1.2951 2.1797 2.1797 6.0616 6.0616 6.5706 6.5706 6.9571 6.9571 8.0361 8.0361 8.0489 8.0489 9.4735 9.4735 9.6713 9.6713 10.0166 10.0166 k =-0.5000 0.2117 0.0815 ( 3474 PWs) bands (ev): -19.9822 -19.9822 -19.9817 -19.9817 -6.6736 -6.6736 -6.6637 -6.6637 -4.8515 -4.8515 -4.7649 -4.7649 -4.5589 -4.5589 -4.4656 -4.4656 -1.3072 -1.3072 2.1793 2.1793 6.1894 6.1894 6.5669 6.5669 6.9549 6.9549 7.8927 7.8927 8.0232 8.0232 9.5830 9.5830 9.6333 9.6333 10.0409 10.0409 k =-0.5000 0.2117 0.0611 ( 3470 PWs) bands (ev): -19.9825 -19.9825 -19.9820 -19.9820 -6.6715 -6.6715 -6.6636 -6.6636 -4.8441 -4.8441 -4.7707 -4.7707 -4.5531 -4.5531 -4.4676 -4.4676 -1.3167 -1.3167 2.1786 2.1786 6.3090 6.3090 6.5639 6.5639 6.9533 6.9533 7.7553 7.7553 8.0076 8.0076 9.6036 9.6036 9.6847 9.6847 10.0608 10.0608 k =-0.5000 0.2117 0.0408 ( 3472 PWs) bands (ev): -19.9827 -19.9827 -19.9823 -19.9823 -6.6698 -6.6698 -6.6637 -6.6637 -4.8379 -4.8379 -4.7759 -4.7759 -4.5487 -4.5487 -4.4693 -4.4693 -1.3234 -1.3234 2.1780 2.1780 6.4118 6.4118 6.5617 6.5617 6.9527 6.9527 7.6391 7.6391 7.9964 7.9964 9.5824 9.5824 9.7711 9.7711 10.0756 10.0756 k =-0.5000 0.2117 0.0204 ( 3472 PWs) bands (ev): -19.9829 -19.9829 -19.9824 -19.9824 -6.6687 -6.6687 -6.6639 -6.6639 -4.8336 -4.8336 -4.7796 -4.7796 -4.5458 -4.5458 -4.4704 -4.4704 -1.3275 -1.3275 2.1776 2.1776 6.4845 6.4845 6.5604 6.5604 6.9528 6.9528 7.5577 7.5577 7.9896 7.9896 9.5698 9.5698 9.8318 9.8318 10.0847 10.0847 k =-0.5000 0.2117-0.0000 ( 3472 PWs) bands (ev): -19.9829 -19.9829 -19.9824 -19.9824 -6.6682 -6.6682 -6.6641 -6.6641 -4.8320 -4.8320 -4.7810 -4.7810 -4.5449 -4.5449 -4.4708 -4.4708 -1.3289 -1.3289 2.1774 2.1774 6.5113 6.5113 6.5599 6.5599 6.9530 6.9530 7.5278 7.5278 7.9873 7.9873 9.5655 9.5655 9.8541 9.8541 10.0877 10.0877 k = 0.0000 0.0000 0.7542 ( 3420 PWs) bands (ev): -19.9584 -19.9584 -19.9584 -19.9584 -6.7330 -6.7330 -6.7330 -6.7330 -4.8715 -4.8715 -4.8715 -4.8715 -4.6549 -4.6549 -4.6549 -4.6549 0.2698 0.2698 0.2698 0.2698 5.8875 5.8875 5.8875 5.8875 6.5751 6.5751 6.5751 6.5751 8.3691 8.3691 8.3691 8.3691 10.9556 10.9556 10.9556 10.9556 k =-0.0185 0.0078 0.7542 ( 3430 PWs) bands (ev): -19.9584 -19.9584 -19.9584 -19.9584 -6.7331 -6.7331 -6.7331 -6.7331 -4.8722 -4.8722 -4.8722 -4.8722 -4.6541 -4.6541 -4.6541 -4.6541 0.2703 0.2703 0.2703 0.2703 5.8867 5.8867 5.8867 5.8867 6.5762 6.5762 6.5762 6.5762 8.3678 8.3678 8.3678 8.3678 10.9604 10.9604 10.9604 10.9604 k =-0.0370 0.0157 0.7542 ( 3434 PWs) bands (ev): -19.9584 -19.9584 -19.9584 -19.9584 -6.7335 -6.7335 -6.7335 -6.7335 -4.8742 -4.8742 -4.8742 -4.8742 -4.6517 -4.6517 -4.6517 -4.6517 0.2715 0.2715 0.2715 0.2715 5.8843 5.8843 5.8843 5.8843 6.5796 6.5796 6.5796 6.5796 8.3641 8.3641 8.3641 8.3641 10.9746 10.9746 10.9746 10.9746 k =-0.0556 0.0235 0.7542 ( 3442 PWs) bands (ev): -19.9584 -19.9584 -19.9584 -19.9584 -6.7342 -6.7342 -6.7342 -6.7342 -4.8774 -4.8774 -4.8774 -4.8774 -4.6477 -4.6477 -4.6477 -4.6477 0.2736 0.2736 0.2736 0.2736 5.8802 5.8802 5.8802 5.8802 6.5853 6.5853 6.5853 6.5853 8.3584 8.3584 8.3584 8.3584 10.9975 10.9975 10.9975 10.9975 k =-0.0741 0.0314 0.7542 ( 3438 PWs) bands (ev): -19.9584 -19.9584 -19.9584 -19.9584 -6.7351 -6.7351 -6.7351 -6.7351 -4.8816 -4.8816 -4.8816 -4.8816 -4.6425 -4.6425 -4.6425 -4.6425 0.2764 0.2764 0.2764 0.2764 5.8745 5.8745 5.8745 5.8745 6.5932 6.5932 6.5932 6.5932 8.3514 8.3514 8.3514 8.3514 11.0278 11.0278 11.0278 11.0278 k =-0.0926 0.0392 0.7542 ( 3450 PWs) bands (ev): -19.9584 -19.9584 -19.9584 -19.9584 -6.7363 -6.7363 -6.7363 -6.7363 -4.8866 -4.8866 -4.8866 -4.8866 -4.6361 -4.6361 -4.6361 -4.6361 0.2801 0.2801 0.2801 0.2801 5.8669 5.8669 5.8669 5.8669 6.6033 6.6033 6.6033 6.6033 8.3440 8.3440 8.3440 8.3440 11.0636 11.0636 11.0636 11.0637 k =-0.1111 0.0471 0.7542 ( 3450 PWs) bands (ev): -19.9584 -19.9584 -19.9584 -19.9584 -6.7377 -6.7377 -6.7377 -6.7377 -4.8923 -4.8923 -4.8923 -4.8923 -4.6288 -4.6288 -4.6288 -4.6288 0.2844 0.2844 0.2844 0.2844 5.8574 5.8574 5.8574 5.8574 6.6155 6.6155 6.6155 6.6155 8.3372 8.3372 8.3372 8.3372 11.1026 11.1026 11.1026 11.1026 k =-0.1296 0.0549 0.7542 ( 3448 PWs) bands (ev): -19.9583 -19.9583 -19.9583 -19.9583 -6.7393 -6.7393 -6.7393 -6.7393 -4.8985 -4.8985 -4.8985 -4.8985 -4.6208 -4.6208 -4.6208 -4.6208 0.2894 0.2894 0.2894 0.2894 5.8460 5.8460 5.8460 5.8460 6.6297 6.6297 6.6297 6.6297 8.3319 8.3319 8.3319 8.3319 11.1416 11.1416 11.1416 11.1416 k =-0.1481 0.0627 0.7542 ( 3446 PWs) bands (ev): -19.9583 -19.9583 -19.9583 -19.9583 -6.7410 -6.7410 -6.7410 -6.7410 -4.9050 -4.9050 -4.9050 -4.9050 -4.6123 -4.6123 -4.6123 -4.6123 0.2951 0.2951 0.2951 0.2951 5.8327 5.8327 5.8327 5.8327 6.6457 6.6457 6.6457 6.6457 8.3293 8.3293 8.3293 8.3293 11.1764 11.1764 11.1764 11.1764 k =-0.1667 0.0706 0.7542 ( 3454 PWs) bands (ev): -19.9583 -19.9583 -19.9583 -19.9583 -6.7430 -6.7430 -6.7430 -6.7430 -4.9116 -4.9116 -4.9116 -4.9116 -4.6035 -4.6035 -4.6035 -4.6035 0.3013 0.3013 0.3013 0.3013 5.8174 5.8174 5.8174 5.8174 6.6635 6.6635 6.6635 6.6635 8.3302 8.3302 8.3302 8.3302 11.2008 11.2008 11.2008 11.2008 k =-0.1852 0.0784 0.7542 ( 3466 PWs) bands (ev): -19.9583 -19.9583 -19.9583 -19.9583 -6.7451 -6.7451 -6.7451 -6.7451 -4.9183 -4.9183 -4.9183 -4.9183 -4.5944 -4.5944 -4.5944 -4.5944 0.3080 0.3080 0.3080 0.3080 5.8001 5.8001 5.8001 5.8001 6.6830 6.6830 6.6830 6.6830 8.3354 8.3354 8.3354 8.3354 11.2000 11.2000 11.2000 11.2000 k =-0.2037 0.0863 0.7542 ( 3470 PWs) bands (ev): -19.9583 -19.9583 -19.9583 -19.9583 -6.7472 -6.7472 -6.7472 -6.7472 -4.9249 -4.9249 -4.9249 -4.9249 -4.5853 -4.5853 -4.5853 -4.5853 0.3151 0.3151 0.3151 0.3151 5.7811 5.7811 5.7811 5.7811 6.7038 6.7038 6.7038 6.7038 8.3456 8.3456 8.3456 8.3456 11.1327 11.1327 11.1327 11.1327 k =-0.2222 0.0941 0.7542 ( 3486 PWs) bands (ev): -19.9583 -19.9583 -19.9583 -19.9583 -6.7495 -6.7495 -6.7495 -6.7495 -4.9314 -4.9314 -4.9314 -4.9314 -4.5763 -4.5763 -4.5763 -4.5763 0.3226 0.3226 0.3226 0.3226 5.7605 5.7605 5.7605 5.7605 6.7258 6.7258 6.7258 6.7258 8.3613 8.3613 8.3613 8.3613 11.0287 11.0287 11.0287 11.0287 k =-0.2407 0.1019 0.7542 ( 3494 PWs) bands (ev): -19.9582 -19.9582 -19.9582 -19.9582 -6.7518 -6.7518 -6.7518 -6.7518 -4.9377 -4.9377 -4.9377 -4.9377 -4.5674 -4.5674 -4.5674 -4.5674 0.3302 0.3302 0.3302 0.3302 5.7386 5.7386 5.7386 5.7386 6.7489 6.7489 6.7489 6.7489 8.3829 8.3829 8.3829 8.3829 10.9225 10.9225 10.9225 10.9225 k =-0.2593 0.1098 0.7542 ( 3496 PWs) bands (ev): -19.9582 -19.9582 -19.9582 -19.9582 -6.7541 -6.7541 -6.7541 -6.7541 -4.9437 -4.9437 -4.9437 -4.9437 -4.5588 -4.5588 -4.5588 -4.5588 0.3380 0.3380 0.3380 0.3380 5.7156 5.7156 5.7156 5.7156 6.7726 6.7726 6.7726 6.7726 8.4104 8.4104 8.4104 8.4104 10.8195 10.8195 10.8195 10.8195 k =-0.2778 0.1176 0.7542 ( 3500 PWs) bands (ev): -19.9582 -19.9582 -19.9582 -19.9582 -6.7563 -6.7563 -6.7563 -6.7563 -4.9494 -4.9494 -4.9494 -4.9494 -4.5506 -4.5506 -4.5506 -4.5506 0.3459 0.3459 0.3459 0.3459 5.6920 5.6920 5.6920 5.6920 6.7969 6.7969 6.7969 6.7969 8.4441 8.4441 8.4441 8.4441 10.7211 10.7211 10.7211 10.7211 k =-0.2963 0.1255 0.7542 ( 3504 PWs) bands (ev): -19.9582 -19.9582 -19.9582 -19.9582 -6.7586 -6.7586 -6.7586 -6.7586 -4.9548 -4.9548 -4.9548 -4.9548 -4.5427 -4.5427 -4.5427 -4.5427 0.3536 0.3536 0.3536 0.3536 5.6682 5.6682 5.6682 5.6682 6.8212 6.8212 6.8212 6.8212 8.4836 8.4836 8.4836 8.4836 10.6279 10.6279 10.6279 10.6279 k =-0.3148 0.1333 0.7542 ( 3504 PWs) bands (ev): -19.9582 -19.9582 -19.9582 -19.9582 -6.7607 -6.7607 -6.7607 -6.7607 -4.9597 -4.9597 -4.9597 -4.9597 -4.5353 -4.5353 -4.5353 -4.5353 0.3611 0.3611 0.3611 0.3611 5.6445 5.6445 5.6445 5.6445 6.8453 6.8453 6.8453 6.8453 8.5289 8.5289 8.5289 8.5289 10.5405 10.5405 10.5405 10.5405 k =-0.3333 0.1412 0.7542 ( 3500 PWs) bands (ev): -19.9582 -19.9582 -19.9582 -19.9582 -6.7628 -6.7628 -6.7628 -6.7628 -4.9643 -4.9643 -4.9643 -4.9643 -4.5285 -4.5285 -4.5285 -4.5285 0.3684 0.3684 0.3684 0.3684 5.6215 5.6215 5.6215 5.6215 6.8689 6.8689 6.8689 6.8689 8.5795 8.5795 8.5795 8.5795 10.4593 10.4593 10.4593 10.4593 k =-0.3519 0.1490 0.7542 ( 3508 PWs) bands (ev): -19.9581 -19.9581 -19.9581 -19.9581 -6.7647 -6.7647 -6.7647 -6.7647 -4.9684 -4.9684 -4.9684 -4.9684 -4.5222 -4.5222 -4.5222 -4.5222 0.3752 0.3752 0.3752 0.3752 5.5996 5.5996 5.5996 5.5996 6.8915 6.8915 6.8915 6.8915 8.6346 8.6346 8.6346 8.6346 10.3846 10.3846 10.3846 10.3846 k =-0.3704 0.1568 0.7542 ( 3512 PWs) bands (ev): -19.9581 -19.9581 -19.9581 -19.9581 -6.7664 -6.7664 -6.7664 -6.7664 -4.9721 -4.9721 -4.9721 -4.9721 -4.5166 -4.5166 -4.5166 -4.5166 0.3815 0.3815 0.3815 0.3815 5.5791 5.5791 5.5791 5.5791 6.9128 6.9128 6.9128 6.9128 8.6937 8.6937 8.6937 8.6937 10.3168 10.3168 10.3168 10.3168 k =-0.3889 0.1647 0.7542 ( 3512 PWs) bands (ev): -19.9581 -19.9581 -19.9581 -19.9581 -6.7680 -6.7680 -6.7680 -6.7680 -4.9753 -4.9753 -4.9753 -4.9753 -4.5116 -4.5116 -4.5116 -4.5116 0.3872 0.3872 0.3872 0.3872 5.5605 5.5605 5.5605 5.5605 6.9322 6.9322 6.9322 6.9322 8.7553 8.7553 8.7553 8.7553 10.2552 10.2552 10.2552 10.2552 k =-0.4074 0.1725 0.7542 ( 3498 PWs) bands (ev): -19.9581 -19.9581 -19.9581 -19.9581 -6.7693 -6.7693 -6.7693 -6.7693 -4.9780 -4.9780 -4.9780 -4.9780 -4.5074 -4.5074 -4.5074 -4.5074 0.3922 0.3922 0.3922 0.3922 5.5441 5.5441 5.5441 5.5441 6.9496 6.9496 6.9496 6.9496 8.8181 8.8181 8.8181 8.8181 10.1950 10.1950 10.1950 10.1950 k =-0.4259 0.1804 0.7542 ( 3494 PWs) bands (ev): -19.9581 -19.9581 -19.9581 -19.9581 -6.7705 -6.7705 -6.7705 -6.7705 -4.9803 -4.9803 -4.9803 -4.9803 -4.5039 -4.5039 -4.5039 -4.5039 0.3964 0.3964 0.3964 0.3964 5.5303 5.5303 5.5303 5.5303 6.9643 6.9643 6.9643 6.9643 8.8795 8.8795 8.8795 8.8795 10.1194 10.1194 10.1194 10.1194 k =-0.4444 0.1882 0.7542 ( 3502 PWs) bands (ev): -19.9581 -19.9581 -19.9581 -19.9581 -6.7714 -6.7714 -6.7714 -6.7714 -4.9820 -4.9820 -4.9820 -4.9820 -4.5011 -4.5011 -4.5011 -4.5011 0.3998 0.3998 0.3998 0.3998 5.5192 5.5192 5.5192 5.5192 6.9762 6.9762 6.9762 6.9762 8.9362 8.9362 8.9362 8.9362 10.0400 10.0400 10.0400 10.0400 k =-0.4630 0.1960 0.7542 ( 3502 PWs) bands (ev): -19.9581 -19.9581 -19.9581 -19.9581 -6.7720 -6.7720 -6.7720 -6.7720 -4.9833 -4.9833 -4.9833 -4.9833 -4.4992 -4.4992 -4.4992 -4.4992 0.4022 0.4022 0.4022 0.4022 5.5112 5.5112 5.5112 5.5112 6.9849 6.9849 6.9849 6.9849 8.9836 8.9836 8.9836 8.9836 9.9744 9.9744 9.9744 9.9744 k =-0.4815 0.2039 0.7542 ( 3494 PWs) bands (ev): -19.9581 -19.9581 -19.9581 -19.9581 -6.7724 -6.7724 -6.7724 -6.7724 -4.9841 -4.9841 -4.9841 -4.9841 -4.4980 -4.4980 -4.4980 -4.4980 0.4037 0.4037 0.4037 0.4037 5.5063 5.5063 5.5063 5.5063 6.9902 6.9902 6.9902 6.9902 9.0157 9.0157 9.0157 9.0157 9.9309 9.9309 9.9309 9.9309 k =-0.5000 0.2117 0.7542 ( 3496 PWs) bands (ev): -19.9581 -19.9581 -19.9581 -19.9581 -6.7725 -6.7725 -6.7725 -6.7725 -4.9843 -4.9843 -4.9843 -4.9843 -4.4976 -4.4976 -4.4976 -4.4976 0.4042 0.4042 0.4042 0.4042 5.5046 5.5046 5.5046 5.5046 6.9920 6.9920 6.9920 6.9920 9.0272 9.0272 9.0272 9.0272 9.9156 9.9156 9.9156 9.9156 Writing output data file BaGe.save init_run : 0.20s CPU 0.33s WALL ( 1 calls) electrons : 92.59s CPU 94.34s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 92.59s CPU 94.34s 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 : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 370 calls) cegterg : 86.13s CPU 87.43s WALL ( 401 calls) Called by sum_band: Called by *egterg: h_psi : 48.14s CPU 49.03s WALL ( 7286 calls) s_psi : 2.02s CPU 2.18s WALL ( 7286 calls) g_psi : 0.17s CPU 0.16s WALL ( 6515 calls) cdiaghg : 32.52s CPU 33.11s WALL ( 6885 calls) cegterg:over : 3.10s CPU 3.07s WALL ( 6515 calls) cegterg:upda : 2.37s CPU 2.32s WALL ( 6515 calls) cegterg:last : 1.48s CPU 1.41s WALL ( 1281 calls) cdiaghg:chol : 1.84s CPU 1.79s WALL ( 6885 calls) cdiaghg:inve : 0.91s CPU 1.02s WALL ( 6885 calls) cdiaghg:para : 1.87s CPU 1.85s WALL ( 13770 calls) Called by h_psi: h_psi:vloc : 42.79s CPU 43.61s WALL ( 7286 calls) h_psi:vnl : 5.21s CPU 5.30s WALL ( 7286 calls) add_vuspsi : 2.70s CPU 2.74s WALL ( 7286 calls) General routines calbec : 2.50s CPU 2.54s WALL ( 7286 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 40.54s CPU 41.21s WALL ( 588780 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.11s CPU 0.15s WALL ( 740 calls) Parallel routines fft_scatter : 14.97s CPU 15.14s WALL ( 588803 calls) PWSCF : 1m44.65s CPU 1m56.29s WALL This run was terminated on: 14:19:51 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=