Program PWSCF v.5.1.1 starts on 21Jun2015 at 1:25: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./IBr.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 24 20 5 1380 1020 153 Max 25 21 6 1389 1039 164 Sum 1187 977 283 66441 49403 7683 bravais-lattice index = 14 lattice parameter (alat) = 8.0697 a.u. unit-cell volume = 1033.2181 (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 = 50.0000 Ry charge density cutoff = 244.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.069675 celldm(2)= 1.000000 celldm(3)= 2.091428 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.340857 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.340857 0.940115 0.000000 ) a(3) = ( 0.000000 0.000000 2.091428 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.362570 -0.000000 ) b(2) = ( 0.000000 1.063700 -0.000000 ) b(3) = ( 0.000000 0.000000 0.478142 ) PseudoPot. # 1 for Br read from file: /home/autes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /home/autes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) I 7.00 126.90450 I( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 ) ( 1.0457139 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 360 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 2) = ( 0.0077687 0.0110802 -0.0000000), wk = 0.0027778 k( 3) = ( 0.0155373 0.0221604 -0.0000000), wk = 0.0027778 k( 4) = ( 0.0233060 0.0332406 -0.0000000), wk = 0.0027778 k( 5) = ( 0.0310746 0.0443208 -0.0000000), wk = 0.0027778 k( 6) = ( 0.0388433 0.0554010 -0.0000000), wk = 0.0027778 k( 7) = ( 0.0466120 0.0664812 -0.0000000), wk = 0.0027778 k( 8) = ( 0.0543806 0.0775614 -0.0000000), wk = 0.0027778 k( 9) = ( 0.0621493 0.0886416 -0.0000000), wk = 0.0027778 k( 10) = ( 0.0699180 0.0997218 -0.0000000), wk = 0.0027778 k( 11) = ( 0.0776866 0.1108021 -0.0000000), wk = 0.0027778 k( 12) = ( 0.0854553 0.1218823 -0.0000000), wk = 0.0027778 k( 13) = ( 0.0932239 0.1329625 -0.0000000), wk = 0.0027778 k( 14) = ( 0.1009926 0.1440427 -0.0000000), wk = 0.0027778 k( 15) = ( 0.1087613 0.1551229 -0.0000000), wk = 0.0027778 k( 16) = ( 0.1165299 0.1662031 -0.0000000), wk = 0.0027778 k( 17) = ( 0.1242986 0.1772833 -0.0000000), wk = 0.0027778 k( 18) = ( 0.1320672 0.1883635 -0.0000000), wk = 0.0027778 k( 19) = ( 0.1398359 0.1994437 -0.0000000), wk = 0.0027778 k( 20) = ( 0.1476046 0.2105239 -0.0000000), wk = 0.0027778 k( 21) = ( 0.1553732 0.2216041 -0.0000000), wk = 0.0027778 k( 22) = ( 0.1631419 0.2326843 -0.0000000), wk = 0.0027778 k( 23) = ( 0.1709105 0.2437645 -0.0000000), wk = 0.0027778 k( 24) = ( 0.1786792 0.2548447 -0.0000000), wk = 0.0027778 k( 25) = ( 0.1864479 0.2659249 -0.0000000), wk = 0.0027778 k( 26) = ( 0.1942165 0.2770051 -0.0000000), wk = 0.0027778 k( 27) = ( 0.2019852 0.2880853 -0.0000000), wk = 0.0027778 k( 28) = ( 0.2097538 0.2991655 -0.0000000), wk = 0.0027778 k( 29) = ( 0.2175225 0.3102457 -0.0000000), wk = 0.0027778 k( 30) = ( 0.2252912 0.3213259 -0.0000000), wk = 0.0027778 k( 31) = ( 0.2330598 0.3324061 -0.0000000), wk = 0.0027778 k( 32) = ( 0.2408285 0.3434863 -0.0000000), wk = 0.0027778 k( 33) = ( 0.2485971 0.3545666 -0.0000000), wk = 0.0027778 k( 34) = ( 0.2563658 0.3656468 -0.0000000), wk = 0.0027778 k( 35) = ( 0.2641345 0.3767270 -0.0000000), wk = 0.0027778 k( 36) = ( 0.2719031 0.3878072 -0.0000000), wk = 0.0027778 k( 37) = ( 0.2796718 0.3988874 -0.0000000), wk = 0.0027778 k( 38) = ( 0.2874405 0.4099676 -0.0000000), wk = 0.0027778 k( 39) = ( 0.2952091 0.4210478 -0.0000000), wk = 0.0027778 k( 40) = ( 0.3029778 0.4321280 -0.0000000), wk = 0.0027778 k( 41) = ( 0.3107464 0.4432082 -0.0000000), wk = 0.0027778 k( 42) = ( 0.3185151 0.4542884 -0.0000000), wk = 0.0027778 k( 43) = ( 0.3262837 0.4653686 -0.0000000), wk = 0.0027778 k( 44) = ( 0.3340524 0.4764488 -0.0000000), wk = 0.0027778 k( 45) = ( 0.3418211 0.4875290 -0.0000000), wk = 0.0027778 k( 46) = ( 0.3495897 0.4986092 -0.0000000), wk = 0.0027778 k( 47) = ( 0.3573584 0.5096894 -0.0000000), wk = 0.0027778 k( 48) = ( 0.3651271 0.5207696 -0.0000000), wk = 0.0027778 k( 49) = ( 0.3728957 0.5318498 -0.0000000), wk = 0.0027778 k( 50) = ( 0.3728957 0.5318498 -0.0000000), wk = 0.0027778 k( 51) = ( 0.3595780 0.5318498 -0.0000000), wk = 0.0027778 k( 52) = ( 0.3462603 0.5318498 -0.0000000), wk = 0.0027778 k( 53) = ( 0.3329426 0.5318498 -0.0000000), wk = 0.0027778 k( 54) = ( 0.3196249 0.5318498 -0.0000000), wk = 0.0027778 k( 55) = ( 0.3063072 0.5318498 -0.0000000), wk = 0.0027778 k( 56) = ( 0.2929895 0.5318498 -0.0000000), wk = 0.0027778 k( 57) = ( 0.2796718 0.5318498 -0.0000000), wk = 0.0027778 k( 58) = ( 0.2663541 0.5318498 -0.0000000), wk = 0.0027778 k( 59) = ( 0.2530364 0.5318498 -0.0000000), wk = 0.0027778 k( 60) = ( 0.2397187 0.5318498 -0.0000000), wk = 0.0027778 k( 61) = ( 0.2264010 0.5318498 -0.0000000), wk = 0.0027778 k( 62) = ( 0.2130833 0.5318498 -0.0000000), wk = 0.0027778 k( 63) = ( 0.1997656 0.5318498 -0.0000000), wk = 0.0027778 k( 64) = ( 0.1864479 0.5318498 -0.0000000), wk = 0.0027778 k( 65) = ( 0.1731302 0.5318498 -0.0000000), wk = 0.0027778 k( 66) = ( 0.1598124 0.5318498 -0.0000000), wk = 0.0027778 k( 67) = ( 0.1464947 0.5318498 -0.0000000), wk = 0.0027778 k( 68) = ( 0.1331770 0.5318498 -0.0000000), wk = 0.0027778 k( 69) = ( 0.1198593 0.5318498 -0.0000000), wk = 0.0027778 k( 70) = ( 0.1065416 0.5318498 -0.0000000), wk = 0.0027778 k( 71) = ( 0.0932239 0.5318498 -0.0000000), wk = 0.0027778 k( 72) = ( 0.0799062 0.5318498 -0.0000000), wk = 0.0027778 k( 73) = ( 0.0665885 0.5318498 -0.0000000), wk = 0.0027778 k( 74) = ( 0.0532708 0.5318498 -0.0000000), wk = 0.0027778 k( 75) = ( 0.0399531 0.5318498 -0.0000000), wk = 0.0027778 k( 76) = ( 0.0266354 0.5318498 -0.0000000), wk = 0.0027778 k( 77) = ( 0.0133177 0.5318498 -0.0000000), wk = 0.0027778 k( 78) = ( 0.0000000 0.5318498 -0.0000000), wk = 0.0027778 k( 79) = ( 0.0000000 0.5318498 -0.0000000), wk = 0.0027778 k( 80) = ( 0.0000000 0.5318498 0.0132817), wk = 0.0027778 k( 81) = ( 0.0000000 0.5318498 0.0265635), wk = 0.0027778 k( 82) = ( 0.0000000 0.5318498 0.0398452), wk = 0.0027778 k( 83) = ( 0.0000000 0.5318498 0.0531269), wk = 0.0027778 k( 84) = ( 0.0000000 0.5318498 0.0664086), wk = 0.0027778 k( 85) = ( 0.0000000 0.5318498 0.0796904), wk = 0.0027778 k( 86) = ( 0.0000000 0.5318498 0.0929721), wk = 0.0027778 k( 87) = ( 0.0000000 0.5318498 0.1062538), wk = 0.0027778 k( 88) = ( 0.0000000 0.5318498 0.1195356), wk = 0.0027778 k( 89) = ( 0.0000000 0.5318498 0.1328173), wk = 0.0027778 k( 90) = ( 0.0000000 0.5318498 0.1460990), wk = 0.0027778 k( 91) = ( 0.0000000 0.5318498 0.1593808), wk = 0.0027778 k( 92) = ( 0.0000000 0.5318498 0.1726625), wk = 0.0027778 k( 93) = ( 0.0000000 0.5318498 0.1859442), wk = 0.0027778 k( 94) = ( 0.0000000 0.5318498 0.1992259), wk = 0.0027778 k( 95) = ( 0.0000000 0.5318498 0.2125077), wk = 0.0027778 k( 96) = ( 0.0000000 0.5318498 0.2257894), wk = 0.0027778 k( 97) = ( 0.0000000 0.5318498 0.2390711), wk = 0.0027778 k( 98) = ( 0.0000000 0.5318498 0.2390711), wk = 0.0027778 k( 99) = ( 0.0133177 0.5318498 0.2390711), wk = 0.0027778 k( 100) = ( 0.0266354 0.5318498 0.2390711), wk = 0.0027778 k( 101) = ( 0.0399531 0.5318498 0.2390711), wk = 0.0027778 k( 102) = ( 0.0532708 0.5318498 0.2390711), wk = 0.0027778 k( 103) = ( 0.0665885 0.5318498 0.2390711), wk = 0.0027778 k( 104) = ( 0.0799062 0.5318498 0.2390711), wk = 0.0027778 k( 105) = ( 0.0932239 0.5318498 0.2390711), wk = 0.0027778 k( 106) = ( 0.1065416 0.5318498 0.2390711), wk = 0.0027778 k( 107) = ( 0.1198593 0.5318498 0.2390711), wk = 0.0027778 k( 108) = ( 0.1331770 0.5318498 0.2390711), wk = 0.0027778 k( 109) = ( 0.1464947 0.5318498 0.2390711), wk = 0.0027778 k( 110) = ( 0.1598124 0.5318498 0.2390711), wk = 0.0027778 k( 111) = ( 0.1731302 0.5318498 0.2390711), wk = 0.0027778 k( 112) = ( 0.1864479 0.5318498 0.2390711), wk = 0.0027778 k( 113) = ( 0.1997656 0.5318498 0.2390711), wk = 0.0027778 k( 114) = ( 0.2130833 0.5318498 0.2390711), wk = 0.0027778 k( 115) = ( 0.2264010 0.5318498 0.2390711), wk = 0.0027778 k( 116) = ( 0.2397187 0.5318498 0.2390711), wk = 0.0027778 k( 117) = ( 0.2530364 0.5318498 0.2390711), wk = 0.0027778 k( 118) = ( 0.2663541 0.5318498 0.2390711), wk = 0.0027778 k( 119) = ( 0.2796718 0.5318498 0.2390711), wk = 0.0027778 k( 120) = ( 0.2929895 0.5318498 0.2390711), wk = 0.0027778 k( 121) = ( 0.3063072 0.5318498 0.2390711), wk = 0.0027778 k( 122) = ( 0.3196249 0.5318498 0.2390711), wk = 0.0027778 k( 123) = ( 0.3329426 0.5318498 0.2390711), wk = 0.0027778 k( 124) = ( 0.3462603 0.5318498 0.2390711), wk = 0.0027778 k( 125) = ( 0.3595780 0.5318498 0.2390711), wk = 0.0027778 k( 126) = ( 0.3728957 0.5318498 0.2390711), wk = 0.0027778 k( 127) = ( 0.3728957 0.5318498 0.2390711), wk = 0.0027778 k( 128) = ( 0.3651271 0.5207696 0.2390711), wk = 0.0027778 k( 129) = ( 0.3573584 0.5096894 0.2390711), wk = 0.0027778 k( 130) = ( 0.3495897 0.4986092 0.2390711), wk = 0.0027778 k( 131) = ( 0.3418211 0.4875290 0.2390711), wk = 0.0027778 k( 132) = ( 0.3340524 0.4764488 0.2390711), wk = 0.0027778 k( 133) = ( 0.3262837 0.4653686 0.2390711), wk = 0.0027778 k( 134) = ( 0.3185151 0.4542884 0.2390711), wk = 0.0027778 k( 135) = ( 0.3107464 0.4432082 0.2390711), wk = 0.0027778 k( 136) = ( 0.3029778 0.4321280 0.2390711), wk = 0.0027778 k( 137) = ( 0.2952091 0.4210478 0.2390711), wk = 0.0027778 k( 138) = ( 0.2874405 0.4099676 0.2390711), wk = 0.0027778 k( 139) = ( 0.2796718 0.3988874 0.2390711), wk = 0.0027778 k( 140) = ( 0.2719031 0.3878072 0.2390711), wk = 0.0027778 k( 141) = ( 0.2641345 0.3767270 0.2390711), wk = 0.0027778 k( 142) = ( 0.2563658 0.3656468 0.2390711), wk = 0.0027778 k( 143) = ( 0.2485971 0.3545666 0.2390711), wk = 0.0027778 k( 144) = ( 0.2408285 0.3434863 0.2390711), wk = 0.0027778 k( 145) = ( 0.2330598 0.3324061 0.2390711), wk = 0.0027778 k( 146) = ( 0.2252912 0.3213259 0.2390711), wk = 0.0027778 k( 147) = ( 0.2175225 0.3102457 0.2390711), wk = 0.0027778 k( 148) = ( 0.2097538 0.2991655 0.2390711), wk = 0.0027778 k( 149) = ( 0.2019852 0.2880853 0.2390711), wk = 0.0027778 k( 150) = ( 0.1942165 0.2770051 0.2390711), wk = 0.0027778 k( 151) = ( 0.1864479 0.2659249 0.2390711), wk = 0.0027778 k( 152) = ( 0.1786792 0.2548447 0.2390711), wk = 0.0027778 k( 153) = ( 0.1709105 0.2437645 0.2390711), wk = 0.0027778 k( 154) = ( 0.1631419 0.2326843 0.2390711), wk = 0.0027778 k( 155) = ( 0.1553732 0.2216041 0.2390711), wk = 0.0027778 k( 156) = ( 0.1476046 0.2105239 0.2390711), wk = 0.0027778 k( 157) = ( 0.1398359 0.1994437 0.2390711), wk = 0.0027778 k( 158) = ( 0.1320672 0.1883635 0.2390711), wk = 0.0027778 k( 159) = ( 0.1242986 0.1772833 0.2390711), wk = 0.0027778 k( 160) = ( 0.1165299 0.1662031 0.2390711), wk = 0.0027778 k( 161) = ( 0.1087613 0.1551229 0.2390711), wk = 0.0027778 k( 162) = ( 0.1009926 0.1440427 0.2390711), wk = 0.0027778 k( 163) = ( 0.0932239 0.1329625 0.2390711), wk = 0.0027778 k( 164) = ( 0.0854553 0.1218823 0.2390711), wk = 0.0027778 k( 165) = ( 0.0776866 0.1108021 0.2390711), wk = 0.0027778 k( 166) = ( 0.0699180 0.0997218 0.2390711), wk = 0.0027778 k( 167) = ( 0.0621493 0.0886416 0.2390711), wk = 0.0027778 k( 168) = ( 0.0543806 0.0775614 0.2390711), wk = 0.0027778 k( 169) = ( 0.0466120 0.0664812 0.2390711), wk = 0.0027778 k( 170) = ( 0.0388433 0.0554010 0.2390711), wk = 0.0027778 k( 171) = ( 0.0310746 0.0443208 0.2390711), wk = 0.0027778 k( 172) = ( 0.0233060 0.0332406 0.2390711), wk = 0.0027778 k( 173) = ( 0.0155373 0.0221604 0.2390711), wk = 0.0027778 k( 174) = ( 0.0077687 0.0110802 0.2390711), wk = 0.0027778 k( 175) = ( 0.0000000 0.0000000 0.2390711), wk = 0.0027778 k( 176) = ( 0.0000000 0.0000000 0.2390711), wk = 0.0027778 k( 177) = ( 0.0000000 0.0000000 0.2257894), wk = 0.0027778 k( 178) = ( 0.0000000 0.0000000 0.2125077), wk = 0.0027778 k( 179) = ( 0.0000000 0.0000000 0.1992259), wk = 0.0027778 k( 180) = ( 0.0000000 0.0000000 0.1859442), wk = 0.0027778 k( 181) = ( 0.0000000 0.0000000 0.1726625), wk = 0.0027778 k( 182) = ( 0.0000000 0.0000000 0.1593808), wk = 0.0027778 k( 183) = ( 0.0000000 0.0000000 0.1460990), wk = 0.0027778 k( 184) = ( 0.0000000 0.0000000 0.1328173), wk = 0.0027778 k( 185) = ( 0.0000000 0.0000000 0.1195356), wk = 0.0027778 k( 186) = ( 0.0000000 0.0000000 0.1062538), wk = 0.0027778 k( 187) = ( 0.0000000 0.0000000 0.0929721), wk = 0.0027778 k( 188) = ( 0.0000000 0.0000000 0.0796904), wk = 0.0027778 k( 189) = ( 0.0000000 0.0000000 0.0664086), wk = 0.0027778 k( 190) = ( 0.0000000 0.0000000 0.0531269), wk = 0.0027778 k( 191) = ( 0.0000000 0.0000000 0.0398452), wk = 0.0027778 k( 192) = ( 0.0000000 0.0000000 0.0265635), wk = 0.0027778 k( 193) = ( 0.0000000 0.0000000 0.0132817), wk = 0.0027778 k( 194) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 195) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 196) = ( -0.0111111 0.0077903 0.0000000), wk = 0.0027778 k( 197) = ( -0.0222222 0.0155807 0.0000000), wk = 0.0027778 k( 198) = ( -0.0333333 0.0233710 0.0000000), wk = 0.0027778 k( 199) = ( -0.0444444 0.0311613 0.0000000), wk = 0.0027778 k( 200) = ( -0.0555556 0.0389517 0.0000000), wk = 0.0027778 k( 201) = ( -0.0666667 0.0467420 0.0000000), wk = 0.0027778 k( 202) = ( -0.0777778 0.0545323 0.0000000), wk = 0.0027778 k( 203) = ( -0.0888889 0.0623226 0.0000000), wk = 0.0027778 k( 204) = ( -0.1000000 0.0701130 0.0000000), wk = 0.0027778 k( 205) = ( -0.1111111 0.0779033 0.0000000), wk = 0.0027778 k( 206) = ( -0.1222222 0.0856936 0.0000000), wk = 0.0027778 k( 207) = ( -0.1333333 0.0934840 0.0000000), wk = 0.0027778 k( 208) = ( -0.1444444 0.1012743 0.0000000), wk = 0.0027778 k( 209) = ( -0.1555556 0.1090646 0.0000000), wk = 0.0027778 k( 210) = ( -0.1666667 0.1168550 0.0000000), wk = 0.0027778 k( 211) = ( -0.1777778 0.1246453 0.0000000), wk = 0.0027778 k( 212) = ( -0.1888889 0.1324356 0.0000000), wk = 0.0027778 k( 213) = ( -0.2000000 0.1402259 0.0000000), wk = 0.0027778 k( 214) = ( -0.2111111 0.1480163 0.0000000), wk = 0.0027778 k( 215) = ( -0.2222222 0.1558066 0.0000000), wk = 0.0027778 k( 216) = ( -0.2333333 0.1635969 0.0000000), wk = 0.0027778 k( 217) = ( -0.2444444 0.1713873 0.0000000), wk = 0.0027778 k( 218) = ( -0.2555556 0.1791776 0.0000000), wk = 0.0027778 k( 219) = ( -0.2666667 0.1869679 0.0000000), wk = 0.0027778 k( 220) = ( -0.2777778 0.1947583 0.0000000), wk = 0.0027778 k( 221) = ( -0.2888889 0.2025486 0.0000000), wk = 0.0027778 k( 222) = ( -0.3000000 0.2103389 0.0000000), wk = 0.0027778 k( 223) = ( -0.3111111 0.2181292 0.0000000), wk = 0.0027778 k( 224) = ( -0.3222222 0.2259196 0.0000000), wk = 0.0027778 k( 225) = ( -0.3333333 0.2337099 0.0000000), wk = 0.0027778 k( 226) = ( -0.3444444 0.2415002 0.0000000), wk = 0.0027778 k( 227) = ( -0.3555556 0.2492906 0.0000000), wk = 0.0027778 k( 228) = ( -0.3666667 0.2570809 0.0000000), wk = 0.0027778 k( 229) = ( -0.3777778 0.2648712 0.0000000), wk = 0.0027778 k( 230) = ( -0.3888889 0.2726616 0.0000000), wk = 0.0027778 k( 231) = ( -0.4000000 0.2804519 0.0000000), wk = 0.0027778 k( 232) = ( -0.4111111 0.2882422 0.0000000), wk = 0.0027778 k( 233) = ( -0.4222222 0.2960325 0.0000000), wk = 0.0027778 k( 234) = ( -0.4333333 0.3038229 0.0000000), wk = 0.0027778 k( 235) = ( -0.4444444 0.3116132 0.0000000), wk = 0.0027778 k( 236) = ( -0.4555556 0.3194035 0.0000000), wk = 0.0027778 k( 237) = ( -0.4666667 0.3271939 0.0000000), wk = 0.0027778 k( 238) = ( -0.4777778 0.3349842 0.0000000), wk = 0.0027778 k( 239) = ( -0.4888889 0.3427745 0.0000000), wk = 0.0027778 k( 240) = ( -0.5000000 0.3505649 0.0000000), wk = 0.0027778 k( 241) = ( -0.5000000 0.3505649 0.0000000), wk = 0.0027778 k( 242) = ( -0.4925233 0.3612287 -0.0000000), wk = 0.0027778 k( 243) = ( -0.4850466 0.3718925 -0.0000000), wk = 0.0027778 k( 244) = ( -0.4775698 0.3825563 -0.0000000), wk = 0.0027778 k( 245) = ( -0.4700931 0.3932201 -0.0000000), wk = 0.0027778 k( 246) = ( -0.4626164 0.4038840 -0.0000000), wk = 0.0027778 k( 247) = ( -0.4551397 0.4145478 -0.0000000), wk = 0.0027778 k( 248) = ( -0.4476629 0.4252116 -0.0000000), wk = 0.0027778 k( 249) = ( -0.4401862 0.4358754 -0.0000000), wk = 0.0027778 k( 250) = ( -0.4327095 0.4465392 -0.0000000), wk = 0.0027778 k( 251) = ( -0.4252328 0.4572031 -0.0000000), wk = 0.0027778 k( 252) = ( -0.4177560 0.4678669 -0.0000000), wk = 0.0027778 k( 253) = ( -0.4102793 0.4785307 -0.0000000), wk = 0.0027778 k( 254) = ( -0.4028026 0.4891945 -0.0000000), wk = 0.0027778 k( 255) = ( -0.3953259 0.4998584 -0.0000000), wk = 0.0027778 k( 256) = ( -0.3878492 0.5105222 -0.0000000), wk = 0.0027778 k( 257) = ( -0.3803724 0.5211860 -0.0000000), wk = 0.0027778 k( 258) = ( -0.3728957 0.5318498 -0.0000000), wk = 0.0027778 k( 259) = ( -0.3728957 0.5318498 -0.0000000), wk = 0.0027778 k( 260) = ( -0.3728957 0.5318498 0.0132817), wk = 0.0027778 k( 261) = ( -0.3728957 0.5318498 0.0265635), wk = 0.0027778 k( 262) = ( -0.3728957 0.5318498 0.0398452), wk = 0.0027778 k( 263) = ( -0.3728957 0.5318498 0.0531269), wk = 0.0027778 k( 264) = ( -0.3728957 0.5318498 0.0664086), wk = 0.0027778 k( 265) = ( -0.3728957 0.5318498 0.0796904), wk = 0.0027778 k( 266) = ( -0.3728957 0.5318498 0.0929721), wk = 0.0027778 k( 267) = ( -0.3728957 0.5318498 0.1062538), wk = 0.0027778 k( 268) = ( -0.3728957 0.5318498 0.1195356), wk = 0.0027778 k( 269) = ( -0.3728957 0.5318498 0.1328173), wk = 0.0027778 k( 270) = ( -0.3728957 0.5318498 0.1460990), wk = 0.0027778 k( 271) = ( -0.3728957 0.5318498 0.1593808), wk = 0.0027778 k( 272) = ( -0.3728957 0.5318498 0.1726625), wk = 0.0027778 k( 273) = ( -0.3728957 0.5318498 0.1859442), wk = 0.0027778 k( 274) = ( -0.3728957 0.5318498 0.1992259), wk = 0.0027778 k( 275) = ( -0.3728957 0.5318498 0.2125077), wk = 0.0027778 k( 276) = ( -0.3728957 0.5318498 0.2257894), wk = 0.0027778 k( 277) = ( -0.3728957 0.5318498 0.2390711), wk = 0.0027778 k( 278) = ( -0.3728957 0.5318498 0.2390711), wk = 0.0027778 k( 279) = ( -0.3803724 0.5211860 0.2390711), wk = 0.0027778 k( 280) = ( -0.3878492 0.5105222 0.2390711), wk = 0.0027778 k( 281) = ( -0.3953259 0.4998584 0.2390711), wk = 0.0027778 k( 282) = ( -0.4028026 0.4891945 0.2390711), wk = 0.0027778 k( 283) = ( -0.4102793 0.4785307 0.2390711), wk = 0.0027778 k( 284) = ( -0.4177560 0.4678669 0.2390711), wk = 0.0027778 k( 285) = ( -0.4252328 0.4572031 0.2390711), wk = 0.0027778 k( 286) = ( -0.4327095 0.4465392 0.2390711), wk = 0.0027778 k( 287) = ( -0.4401862 0.4358754 0.2390711), wk = 0.0027778 k( 288) = ( -0.4476629 0.4252116 0.2390711), wk = 0.0027778 k( 289) = ( -0.4551397 0.4145478 0.2390711), wk = 0.0027778 k( 290) = ( -0.4626164 0.4038840 0.2390711), wk = 0.0027778 k( 291) = ( -0.4700931 0.3932201 0.2390711), wk = 0.0027778 k( 292) = ( -0.4775698 0.3825563 0.2390711), wk = 0.0027778 k( 293) = ( -0.4850466 0.3718925 0.2390711), wk = 0.0027778 k( 294) = ( -0.4925233 0.3612287 0.2390711), wk = 0.0027778 k( 295) = ( -0.5000000 0.3505649 0.2390711), wk = 0.0027778 k( 296) = ( -0.5000000 0.3505649 0.2390711), wk = 0.0027778 k( 297) = ( -0.5000000 0.3505649 0.2257894), wk = 0.0027778 k( 298) = ( -0.5000000 0.3505649 0.2125077), wk = 0.0027778 k( 299) = ( -0.5000000 0.3505649 0.1992259), wk = 0.0027778 k( 300) = ( -0.5000000 0.3505649 0.1859442), wk = 0.0027778 k( 301) = ( -0.5000000 0.3505649 0.1726625), wk = 0.0027778 k( 302) = ( -0.5000000 0.3505649 0.1593808), wk = 0.0027778 k( 303) = ( -0.5000000 0.3505649 0.1460990), wk = 0.0027778 k( 304) = ( -0.5000000 0.3505649 0.1328173), wk = 0.0027778 k( 305) = ( -0.5000000 0.3505649 0.1195356), wk = 0.0027778 k( 306) = ( -0.5000000 0.3505649 0.1062538), wk = 0.0027778 k( 307) = ( -0.5000000 0.3505649 0.0929721), wk = 0.0027778 k( 308) = ( -0.5000000 0.3505649 0.0796904), wk = 0.0027778 k( 309) = ( -0.5000000 0.3505649 0.0664086), wk = 0.0027778 k( 310) = ( -0.5000000 0.3505649 0.0531269), wk = 0.0027778 k( 311) = ( -0.5000000 0.3505649 0.0398452), wk = 0.0027778 k( 312) = ( -0.5000000 0.3505649 0.0265635), wk = 0.0027778 k( 313) = ( -0.5000000 0.3505649 0.0132817), wk = 0.0027778 k( 314) = ( -0.5000000 0.3505649 0.0000000), wk = 0.0027778 k( 315) = ( 0.0000000 0.0000000 0.2390711), wk = 0.0027778 k( 316) = ( -0.0111111 0.0077903 0.2390711), wk = 0.0027778 k( 317) = ( -0.0222222 0.0155807 0.2390711), wk = 0.0027778 k( 318) = ( -0.0333333 0.0233710 0.2390711), wk = 0.0027778 k( 319) = ( -0.0444444 0.0311613 0.2390711), wk = 0.0027778 k( 320) = ( -0.0555556 0.0389517 0.2390711), wk = 0.0027778 k( 321) = ( -0.0666667 0.0467420 0.2390711), wk = 0.0027778 k( 322) = ( -0.0777778 0.0545323 0.2390711), wk = 0.0027778 k( 323) = ( -0.0888889 0.0623226 0.2390711), wk = 0.0027778 k( 324) = ( -0.1000000 0.0701130 0.2390711), wk = 0.0027778 k( 325) = ( -0.1111111 0.0779033 0.2390711), wk = 0.0027778 k( 326) = ( -0.1222222 0.0856936 0.2390711), wk = 0.0027778 k( 327) = ( -0.1333333 0.0934840 0.2390711), wk = 0.0027778 k( 328) = ( -0.1444444 0.1012743 0.2390711), wk = 0.0027778 k( 329) = ( -0.1555556 0.1090646 0.2390711), wk = 0.0027778 k( 330) = ( -0.1666667 0.1168550 0.2390711), wk = 0.0027778 k( 331) = ( -0.1777778 0.1246453 0.2390711), wk = 0.0027778 k( 332) = ( -0.1888889 0.1324356 0.2390711), wk = 0.0027778 k( 333) = ( -0.2000000 0.1402259 0.2390711), wk = 0.0027778 k( 334) = ( -0.2111111 0.1480163 0.2390711), wk = 0.0027778 k( 335) = ( -0.2222222 0.1558066 0.2390711), wk = 0.0027778 k( 336) = ( -0.2333333 0.1635969 0.2390711), wk = 0.0027778 k( 337) = ( -0.2444444 0.1713873 0.2390711), wk = 0.0027778 k( 338) = ( -0.2555556 0.1791776 0.2390711), wk = 0.0027778 k( 339) = ( -0.2666667 0.1869679 0.2390711), wk = 0.0027778 k( 340) = ( -0.2777778 0.1947583 0.2390711), wk = 0.0027778 k( 341) = ( -0.2888889 0.2025486 0.2390711), wk = 0.0027778 k( 342) = ( -0.3000000 0.2103389 0.2390711), wk = 0.0027778 k( 343) = ( -0.3111111 0.2181292 0.2390711), wk = 0.0027778 k( 344) = ( -0.3222222 0.2259196 0.2390711), wk = 0.0027778 k( 345) = ( -0.3333333 0.2337099 0.2390711), wk = 0.0027778 k( 346) = ( -0.3444444 0.2415002 0.2390711), wk = 0.0027778 k( 347) = ( -0.3555556 0.2492906 0.2390711), wk = 0.0027778 k( 348) = ( -0.3666667 0.2570809 0.2390711), wk = 0.0027778 k( 349) = ( -0.3777778 0.2648712 0.2390711), wk = 0.0027778 k( 350) = ( -0.3888889 0.2726616 0.2390711), wk = 0.0027778 k( 351) = ( -0.4000000 0.2804519 0.2390711), wk = 0.0027778 k( 352) = ( -0.4111111 0.2882422 0.2390711), wk = 0.0027778 k( 353) = ( -0.4222222 0.2960325 0.2390711), wk = 0.0027778 k( 354) = ( -0.4333333 0.3038229 0.2390711), wk = 0.0027778 k( 355) = ( -0.4444444 0.3116132 0.2390711), wk = 0.0027778 k( 356) = ( -0.4555556 0.3194035 0.2390711), wk = 0.0027778 k( 357) = ( -0.4666667 0.3271939 0.2390711), wk = 0.0027778 k( 358) = ( -0.4777778 0.3349842 0.2390711), wk = 0.0027778 k( 359) = ( -0.4888889 0.3427745 0.2390711), wk = 0.0027778 k( 360) = ( -0.5000000 0.3505649 0.2390711), wk = 0.0027778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 2) = ( 0.0077687 0.0077687 0.0000000), wk = 0.0027778 k( 3) = ( 0.0155373 0.0155373 0.0000000), wk = 0.0027778 k( 4) = ( 0.0233060 0.0233060 0.0000000), wk = 0.0027778 k( 5) = ( 0.0310746 0.0310746 0.0000000), wk = 0.0027778 k( 6) = ( 0.0388433 0.0388433 -0.0000000), wk = 0.0027778 k( 7) = ( 0.0466120 0.0466120 0.0000000), wk = 0.0027778 k( 8) = ( 0.0543806 0.0543806 -0.0000000), wk = 0.0027778 k( 9) = ( 0.0621493 0.0621493 -0.0000000), wk = 0.0027778 k( 10) = ( 0.0699180 0.0699179 0.0000000), wk = 0.0027778 k( 11) = ( 0.0776866 0.0776866 -0.0000000), wk = 0.0027778 k( 12) = ( 0.0854553 0.0854553 -0.0000000), wk = 0.0027778 k( 13) = ( 0.0932239 0.0932239 -0.0000000), wk = 0.0027778 k( 14) = ( 0.1009926 0.1009926 -0.0000000), wk = 0.0027778 k( 15) = ( 0.1087613 0.1087612 -0.0000000), wk = 0.0027778 k( 16) = ( 0.1165299 0.1165299 -0.0000000), wk = 0.0027778 k( 17) = ( 0.1242986 0.1242986 -0.0000000), wk = 0.0027778 k( 18) = ( 0.1320672 0.1320672 -0.0000000), wk = 0.0027778 k( 19) = ( 0.1398359 0.1398359 -0.0000000), wk = 0.0027778 k( 20) = ( 0.1476046 0.1476046 0.0000000), wk = 0.0027778 k( 21) = ( 0.1553732 0.1553732 0.0000000), wk = 0.0027778 k( 22) = ( 0.1631419 0.1631419 -0.0000000), wk = 0.0027778 k( 23) = ( 0.1709105 0.1709105 -0.0000000), wk = 0.0027778 k( 24) = ( 0.1786792 0.1786792 -0.0000000), wk = 0.0027778 k( 25) = ( 0.1864479 0.1864479 -0.0000000), wk = 0.0027778 k( 26) = ( 0.1942165 0.1942165 0.0000000), wk = 0.0027778 k( 27) = ( 0.2019852 0.2019852 -0.0000000), wk = 0.0027778 k( 28) = ( 0.2097538 0.2097538 -0.0000000), wk = 0.0027778 k( 29) = ( 0.2175225 0.2175225 -0.0000000), wk = 0.0027778 k( 30) = ( 0.2252912 0.2252912 0.0000000), wk = 0.0027778 k( 31) = ( 0.2330598 0.2330598 -0.0000000), wk = 0.0027778 k( 32) = ( 0.2408285 0.2408285 -0.0000000), wk = 0.0027778 k( 33) = ( 0.2485971 0.2485971 -0.0000000), wk = 0.0027778 k( 34) = ( 0.2563658 0.2563658 -0.0000000), wk = 0.0027778 k( 35) = ( 0.2641345 0.2641345 -0.0000000), wk = 0.0027778 k( 36) = ( 0.2719031 0.2719031 -0.0000000), wk = 0.0027778 k( 37) = ( 0.2796718 0.2796718 -0.0000000), wk = 0.0027778 k( 38) = ( 0.2874405 0.2874405 0.0000000), wk = 0.0027778 k( 39) = ( 0.2952091 0.2952091 -0.0000000), wk = 0.0027778 k( 40) = ( 0.3029778 0.3029778 0.0000000), wk = 0.0027778 k( 41) = ( 0.3107464 0.3107464 -0.0000000), wk = 0.0027778 k( 42) = ( 0.3185151 0.3185151 -0.0000000), wk = 0.0027778 k( 43) = ( 0.3262837 0.3262837 0.0000000), wk = 0.0027778 k( 44) = ( 0.3340524 0.3340524 -0.0000000), wk = 0.0027778 k( 45) = ( 0.3418211 0.3418211 -0.0000000), wk = 0.0027778 k( 46) = ( 0.3495897 0.3495897 -0.0000000), wk = 0.0027778 k( 47) = ( 0.3573584 0.3573584 -0.0000000), wk = 0.0027778 k( 48) = ( 0.3651271 0.3651271 0.0000000), wk = 0.0027778 k( 49) = ( 0.3728957 0.3728957 0.0000000), wk = 0.0027778 k( 50) = ( 0.3728957 0.3728957 0.0000000), wk = 0.0027778 k( 51) = ( 0.3595780 0.3774351 0.0000000), wk = 0.0027778 k( 52) = ( 0.3462603 0.3819746 0.0000000), wk = 0.0027778 k( 53) = ( 0.3329426 0.3865140 -0.0000000), wk = 0.0027778 k( 54) = ( 0.3196249 0.3910535 -0.0000000), wk = 0.0027778 k( 55) = ( 0.3063072 0.3955929 -0.0000000), wk = 0.0027778 k( 56) = ( 0.2929895 0.4001324 0.0000000), wk = 0.0027778 k( 57) = ( 0.2796718 0.4046718 0.0000000), wk = 0.0027778 k( 58) = ( 0.2663541 0.4092112 0.0000000), wk = 0.0027778 k( 59) = ( 0.2530364 0.4137507 -0.0000000), wk = 0.0027778 k( 60) = ( 0.2397187 0.4182901 0.0000000), wk = 0.0027778 k( 61) = ( 0.2264010 0.4228295 0.0000000), wk = 0.0027778 k( 62) = ( 0.2130833 0.4273690 -0.0000000), wk = 0.0027778 k( 63) = ( 0.1997656 0.4319084 -0.0000000), wk = 0.0027778 k( 64) = ( 0.1864479 0.4364479 -0.0000000), wk = 0.0027778 k( 65) = ( 0.1731302 0.4409873 -0.0000000), wk = 0.0027778 k( 66) = ( 0.1598124 0.4455267 -0.0000000), wk = 0.0027778 k( 67) = ( 0.1464947 0.4500662 -0.0000000), wk = 0.0027778 k( 68) = ( 0.1331770 0.4546056 -0.0000000), wk = 0.0027778 k( 69) = ( 0.1198593 0.4591450 0.0000000), wk = 0.0027778 k( 70) = ( 0.1065416 0.4636845 -0.0000000), wk = 0.0027778 k( 71) = ( 0.0932239 0.4682239 -0.0000000), wk = 0.0027778 k( 72) = ( 0.0799062 0.4727634 0.0000000), wk = 0.0027778 k( 73) = ( 0.0665885 0.4773028 -0.0000000), wk = 0.0027778 k( 74) = ( 0.0532708 0.4818422 -0.0000000), wk = 0.0027778 k( 75) = ( 0.0399531 0.4863817 0.0000000), wk = 0.0027778 k( 76) = ( 0.0266354 0.4909211 -0.0000000), wk = 0.0027778 k( 77) = ( 0.0133177 0.4954606 -0.0000000), wk = 0.0027778 k( 78) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027778 k( 79) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027778 k( 80) = ( 0.0000000 0.5000000 0.0277778), wk = 0.0027778 k( 81) = ( 0.0000000 0.5000000 0.0555556), wk = 0.0027778 k( 82) = ( 0.0000000 0.5000000 0.0833333), wk = 0.0027778 k( 83) = ( 0.0000000 0.5000000 0.1111111), wk = 0.0027778 k( 84) = ( 0.0000000 0.5000000 0.1388889), wk = 0.0027778 k( 85) = ( 0.0000000 0.5000000 0.1666667), wk = 0.0027778 k( 86) = ( 0.0000000 0.5000000 0.1944444), wk = 0.0027778 k( 87) = ( 0.0000000 0.5000000 0.2222222), wk = 0.0027778 k( 88) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0027778 k( 89) = ( 0.0000000 0.5000000 0.2777778), wk = 0.0027778 k( 90) = ( 0.0000000 0.5000000 0.3055556), wk = 0.0027778 k( 91) = ( 0.0000000 0.5000000 0.3333333), wk = 0.0027778 k( 92) = ( 0.0000000 0.5000000 0.3611111), wk = 0.0027778 k( 93) = ( 0.0000000 0.5000000 0.3888889), wk = 0.0027778 k( 94) = ( 0.0000000 0.5000000 0.4166667), wk = 0.0027778 k( 95) = ( 0.0000000 0.5000000 0.4444444), wk = 0.0027778 k( 96) = ( 0.0000000 0.5000000 0.4722222), wk = 0.0027778 k( 97) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0027778 k( 98) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0027778 k( 99) = ( 0.0133177 0.4954606 0.5000000), wk = 0.0027778 k( 100) = ( 0.0266354 0.4909211 0.5000000), wk = 0.0027778 k( 101) = ( 0.0399531 0.4863817 0.5000000), wk = 0.0027778 k( 102) = ( 0.0532708 0.4818422 0.5000000), wk = 0.0027778 k( 103) = ( 0.0665885 0.4773028 0.5000000), wk = 0.0027778 k( 104) = ( 0.0799062 0.4727634 0.5000000), wk = 0.0027778 k( 105) = ( 0.0932239 0.4682239 0.5000000), wk = 0.0027778 k( 106) = ( 0.1065416 0.4636845 0.5000000), wk = 0.0027778 k( 107) = ( 0.1198593 0.4591450 0.5000000), wk = 0.0027778 k( 108) = ( 0.1331770 0.4546056 0.5000000), wk = 0.0027778 k( 109) = ( 0.1464947 0.4500662 0.5000000), wk = 0.0027778 k( 110) = ( 0.1598124 0.4455267 0.5000000), wk = 0.0027778 k( 111) = ( 0.1731302 0.4409873 0.5000000), wk = 0.0027778 k( 112) = ( 0.1864479 0.4364479 0.5000000), wk = 0.0027778 k( 113) = ( 0.1997656 0.4319084 0.5000000), wk = 0.0027778 k( 114) = ( 0.2130833 0.4273690 0.5000000), wk = 0.0027778 k( 115) = ( 0.2264010 0.4228295 0.5000000), wk = 0.0027778 k( 116) = ( 0.2397187 0.4182901 0.5000000), wk = 0.0027778 k( 117) = ( 0.2530364 0.4137507 0.5000000), wk = 0.0027778 k( 118) = ( 0.2663541 0.4092112 0.5000000), wk = 0.0027778 k( 119) = ( 0.2796718 0.4046718 0.5000000), wk = 0.0027778 k( 120) = ( 0.2929895 0.4001324 0.5000000), wk = 0.0027778 k( 121) = ( 0.3063072 0.3955929 0.5000000), wk = 0.0027778 k( 122) = ( 0.3196249 0.3910535 0.5000000), wk = 0.0027778 k( 123) = ( 0.3329426 0.3865140 0.5000000), wk = 0.0027778 k( 124) = ( 0.3462603 0.3819746 0.5000000), wk = 0.0027778 k( 125) = ( 0.3595780 0.3774351 0.5000000), wk = 0.0027778 k( 126) = ( 0.3728957 0.3728957 0.5000000), wk = 0.0027778 k( 127) = ( 0.3728957 0.3728957 0.5000000), wk = 0.0027778 k( 128) = ( 0.3651271 0.3651271 0.5000000), wk = 0.0027778 k( 129) = ( 0.3573584 0.3573584 0.5000000), wk = 0.0027778 k( 130) = ( 0.3495897 0.3495897 0.5000000), wk = 0.0027778 k( 131) = ( 0.3418211 0.3418211 0.5000000), wk = 0.0027778 k( 132) = ( 0.3340524 0.3340524 0.5000000), wk = 0.0027778 k( 133) = ( 0.3262837 0.3262837 0.5000000), wk = 0.0027778 k( 134) = ( 0.3185151 0.3185151 0.5000000), wk = 0.0027778 k( 135) = ( 0.3107464 0.3107464 0.5000000), wk = 0.0027778 k( 136) = ( 0.3029778 0.3029778 0.5000000), wk = 0.0027778 k( 137) = ( 0.2952091 0.2952091 0.5000000), wk = 0.0027778 k( 138) = ( 0.2874405 0.2874405 0.5000000), wk = 0.0027778 k( 139) = ( 0.2796718 0.2796718 0.5000000), wk = 0.0027778 k( 140) = ( 0.2719031 0.2719031 0.5000000), wk = 0.0027778 k( 141) = ( 0.2641345 0.2641345 0.5000000), wk = 0.0027778 k( 142) = ( 0.2563658 0.2563658 0.5000000), wk = 0.0027778 k( 143) = ( 0.2485971 0.2485971 0.5000000), wk = 0.0027778 k( 144) = ( 0.2408285 0.2408285 0.5000000), wk = 0.0027778 k( 145) = ( 0.2330598 0.2330598 0.5000000), wk = 0.0027778 k( 146) = ( 0.2252912 0.2252912 0.5000000), wk = 0.0027778 k( 147) = ( 0.2175225 0.2175225 0.5000000), wk = 0.0027778 k( 148) = ( 0.2097538 0.2097538 0.5000000), wk = 0.0027778 k( 149) = ( 0.2019852 0.2019852 0.5000000), wk = 0.0027778 k( 150) = ( 0.1942165 0.1942165 0.5000000), wk = 0.0027778 k( 151) = ( 0.1864479 0.1864479 0.5000000), wk = 0.0027778 k( 152) = ( 0.1786792 0.1786792 0.5000000), wk = 0.0027778 k( 153) = ( 0.1709105 0.1709105 0.5000000), wk = 0.0027778 k( 154) = ( 0.1631419 0.1631419 0.5000000), wk = 0.0027778 k( 155) = ( 0.1553732 0.1553732 0.5000000), wk = 0.0027778 k( 156) = ( 0.1476046 0.1476046 0.5000000), wk = 0.0027778 k( 157) = ( 0.1398359 0.1398359 0.5000000), wk = 0.0027778 k( 158) = ( 0.1320672 0.1320672 0.5000000), wk = 0.0027778 k( 159) = ( 0.1242986 0.1242986 0.5000000), wk = 0.0027778 k( 160) = ( 0.1165299 0.1165299 0.5000000), wk = 0.0027778 k( 161) = ( 0.1087613 0.1087612 0.5000000), wk = 0.0027778 k( 162) = ( 0.1009926 0.1009926 0.5000000), wk = 0.0027778 k( 163) = ( 0.0932239 0.0932239 0.5000000), wk = 0.0027778 k( 164) = ( 0.0854553 0.0854553 0.5000000), wk = 0.0027778 k( 165) = ( 0.0776866 0.0776866 0.5000000), wk = 0.0027778 k( 166) = ( 0.0699180 0.0699179 0.5000000), wk = 0.0027778 k( 167) = ( 0.0621493 0.0621493 0.5000000), wk = 0.0027778 k( 168) = ( 0.0543806 0.0543806 0.5000000), wk = 0.0027778 k( 169) = ( 0.0466120 0.0466120 0.5000000), wk = 0.0027778 k( 170) = ( 0.0388433 0.0388433 0.5000000), wk = 0.0027778 k( 171) = ( 0.0310746 0.0310746 0.5000000), wk = 0.0027778 k( 172) = ( 0.0233060 0.0233060 0.5000000), wk = 0.0027778 k( 173) = ( 0.0155373 0.0155373 0.5000000), wk = 0.0027778 k( 174) = ( 0.0077687 0.0077687 0.5000000), wk = 0.0027778 k( 175) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027778 k( 176) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027778 k( 177) = ( 0.0000000 0.0000000 0.4722222), wk = 0.0027778 k( 178) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0027778 k( 179) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0027778 k( 180) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0027778 k( 181) = ( 0.0000000 0.0000000 0.3611111), wk = 0.0027778 k( 182) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027778 k( 183) = ( 0.0000000 0.0000000 0.3055556), wk = 0.0027778 k( 184) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0027778 k( 185) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0027778 k( 186) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0027778 k( 187) = ( 0.0000000 0.0000000 0.1944444), wk = 0.0027778 k( 188) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0027778 k( 189) = ( 0.0000000 0.0000000 0.1388889), wk = 0.0027778 k( 190) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0027778 k( 191) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0027778 k( 192) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0027778 k( 193) = ( 0.0000000 0.0000000 0.0277778), wk = 0.0027778 k( 194) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 195) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 196) = ( -0.0111111 0.0111111 -0.0000000), wk = 0.0027778 k( 197) = ( -0.0222222 0.0222222 -0.0000000), wk = 0.0027778 k( 198) = ( -0.0333333 0.0333333 -0.0000000), wk = 0.0027778 k( 199) = ( -0.0444444 0.0444444 -0.0000000), wk = 0.0027778 k( 200) = ( -0.0555556 0.0555556 0.0000000), wk = 0.0027778 k( 201) = ( -0.0666667 0.0666667 -0.0000000), wk = 0.0027778 k( 202) = ( -0.0777778 0.0777778 -0.0000000), wk = 0.0027778 k( 203) = ( -0.0888889 0.0888889 0.0000000), wk = 0.0027778 k( 204) = ( -0.1000000 0.1000000 -0.0000000), wk = 0.0027778 k( 205) = ( -0.1111111 0.1111111 -0.0000000), wk = 0.0027778 k( 206) = ( -0.1222222 0.1222222 -0.0000000), wk = 0.0027778 k( 207) = ( -0.1333333 0.1333333 0.0000000), wk = 0.0027778 k( 208) = ( -0.1444444 0.1444444 0.0000000), wk = 0.0027778 k( 209) = ( -0.1555556 0.1555556 -0.0000000), wk = 0.0027778 k( 210) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0027778 k( 211) = ( -0.1777778 0.1777778 0.0000000), wk = 0.0027778 k( 212) = ( -0.1888889 0.1888889 0.0000000), wk = 0.0027778 k( 213) = ( -0.2000000 0.2000000 -0.0000000), wk = 0.0027778 k( 214) = ( -0.2111111 0.2111111 -0.0000000), wk = 0.0027778 k( 215) = ( -0.2222222 0.2222222 -0.0000000), wk = 0.0027778 k( 216) = ( -0.2333333 0.2333333 -0.0000000), wk = 0.0027778 k( 217) = ( -0.2444444 0.2444444 -0.0000000), wk = 0.0027778 k( 218) = ( -0.2555556 0.2555556 -0.0000000), wk = 0.0027778 k( 219) = ( -0.2666667 0.2666667 -0.0000000), wk = 0.0027778 k( 220) = ( -0.2777778 0.2777778 -0.0000000), wk = 0.0027778 k( 221) = ( -0.2888889 0.2888889 -0.0000000), wk = 0.0027778 k( 222) = ( -0.3000000 0.3000000 0.0000000), wk = 0.0027778 k( 223) = ( -0.3111111 0.3111111 0.0000000), wk = 0.0027778 k( 224) = ( -0.3222222 0.3222222 0.0000000), wk = 0.0027778 k( 225) = ( -0.3333333 0.3333333 -0.0000000), wk = 0.0027778 k( 226) = ( -0.3444444 0.3444444 0.0000000), wk = 0.0027778 k( 227) = ( -0.3555556 0.3555556 0.0000000), wk = 0.0027778 k( 228) = ( -0.3666667 0.3666667 -0.0000000), wk = 0.0027778 k( 229) = ( -0.3777778 0.3777778 0.0000000), wk = 0.0027778 k( 230) = ( -0.3888889 0.3888889 0.0000000), wk = 0.0027778 k( 231) = ( -0.4000000 0.4000000 -0.0000000), wk = 0.0027778 k( 232) = ( -0.4111111 0.4111111 -0.0000000), wk = 0.0027778 k( 233) = ( -0.4222222 0.4222222 -0.0000000), wk = 0.0027778 k( 234) = ( -0.4333333 0.4333333 0.0000000), wk = 0.0027778 k( 235) = ( -0.4444444 0.4444444 -0.0000000), wk = 0.0027778 k( 236) = ( -0.4555556 0.4555556 0.0000000), wk = 0.0027778 k( 237) = ( -0.4666667 0.4666667 -0.0000000), wk = 0.0027778 k( 238) = ( -0.4777778 0.4777778 -0.0000000), wk = 0.0027778 k( 239) = ( -0.4888889 0.4888889 -0.0000000), wk = 0.0027778 k( 240) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0027778 k( 241) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0027778 k( 242) = ( -0.4925233 0.5074767 0.0000000), wk = 0.0027778 k( 243) = ( -0.4850466 0.5149535 -0.0000000), wk = 0.0027778 k( 244) = ( -0.4775698 0.5224302 -0.0000000), wk = 0.0027778 k( 245) = ( -0.4700931 0.5299069 -0.0000000), wk = 0.0027778 k( 246) = ( -0.4626164 0.5373836 -0.0000000), wk = 0.0027778 k( 247) = ( -0.4551397 0.5448603 -0.0000000), wk = 0.0027778 k( 248) = ( -0.4476629 0.5523371 -0.0000000), wk = 0.0027778 k( 249) = ( -0.4401862 0.5598138 -0.0000000), wk = 0.0027778 k( 250) = ( -0.4327095 0.5672905 0.0000000), wk = 0.0027778 k( 251) = ( -0.4252328 0.5747672 -0.0000000), wk = 0.0027778 k( 252) = ( -0.4177560 0.5822439 -0.0000000), wk = 0.0027778 k( 253) = ( -0.4102793 0.5897207 -0.0000000), wk = 0.0027778 k( 254) = ( -0.4028026 0.5971974 0.0000000), wk = 0.0027778 k( 255) = ( -0.3953259 0.6046741 -0.0000000), wk = 0.0027778 k( 256) = ( -0.3878492 0.6121508 -0.0000000), wk = 0.0027778 k( 257) = ( -0.3803724 0.6196276 -0.0000000), wk = 0.0027778 k( 258) = ( -0.3728957 0.6271043 -0.0000000), wk = 0.0027778 k( 259) = ( -0.3728957 0.6271043 -0.0000000), wk = 0.0027778 k( 260) = ( -0.3728957 0.6271043 0.0277778), wk = 0.0027778 k( 261) = ( -0.3728957 0.6271043 0.0555556), wk = 0.0027778 k( 262) = ( -0.3728957 0.6271043 0.0833333), wk = 0.0027778 k( 263) = ( -0.3728957 0.6271043 0.1111111), wk = 0.0027778 k( 264) = ( -0.3728957 0.6271043 0.1388889), wk = 0.0027778 k( 265) = ( -0.3728957 0.6271043 0.1666667), wk = 0.0027778 k( 266) = ( -0.3728957 0.6271043 0.1944444), wk = 0.0027778 k( 267) = ( -0.3728957 0.6271043 0.2222222), wk = 0.0027778 k( 268) = ( -0.3728957 0.6271043 0.2500000), wk = 0.0027778 k( 269) = ( -0.3728957 0.6271043 0.2777778), wk = 0.0027778 k( 270) = ( -0.3728957 0.6271043 0.3055556), wk = 0.0027778 k( 271) = ( -0.3728957 0.6271043 0.3333333), wk = 0.0027778 k( 272) = ( -0.3728957 0.6271043 0.3611111), wk = 0.0027778 k( 273) = ( -0.3728957 0.6271043 0.3888889), wk = 0.0027778 k( 274) = ( -0.3728957 0.6271043 0.4166667), wk = 0.0027778 k( 275) = ( -0.3728957 0.6271043 0.4444444), wk = 0.0027778 k( 276) = ( -0.3728957 0.6271043 0.4722222), wk = 0.0027778 k( 277) = ( -0.3728957 0.6271043 0.5000000), wk = 0.0027778 k( 278) = ( -0.3728957 0.6271043 0.5000000), wk = 0.0027778 k( 279) = ( -0.3803724 0.6196276 0.5000000), wk = 0.0027778 k( 280) = ( -0.3878492 0.6121508 0.5000000), wk = 0.0027778 k( 281) = ( -0.3953259 0.6046741 0.5000000), wk = 0.0027778 k( 282) = ( -0.4028026 0.5971974 0.5000000), wk = 0.0027778 k( 283) = ( -0.4102793 0.5897207 0.5000000), wk = 0.0027778 k( 284) = ( -0.4177560 0.5822439 0.5000000), wk = 0.0027778 k( 285) = ( -0.4252328 0.5747672 0.5000000), wk = 0.0027778 k( 286) = ( -0.4327095 0.5672905 0.5000000), wk = 0.0027778 k( 287) = ( -0.4401862 0.5598138 0.5000000), wk = 0.0027778 k( 288) = ( -0.4476629 0.5523371 0.5000000), wk = 0.0027778 k( 289) = ( -0.4551397 0.5448603 0.5000000), wk = 0.0027778 k( 290) = ( -0.4626164 0.5373836 0.5000000), wk = 0.0027778 k( 291) = ( -0.4700931 0.5299069 0.5000000), wk = 0.0027778 k( 292) = ( -0.4775698 0.5224302 0.5000000), wk = 0.0027778 k( 293) = ( -0.4850466 0.5149535 0.5000000), wk = 0.0027778 k( 294) = ( -0.4925233 0.5074767 0.5000000), wk = 0.0027778 k( 295) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0027778 k( 296) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0027778 k( 297) = ( -0.5000000 0.5000000 0.4722222), wk = 0.0027778 k( 298) = ( -0.5000000 0.5000000 0.4444444), wk = 0.0027778 k( 299) = ( -0.5000000 0.5000000 0.4166667), wk = 0.0027778 k( 300) = ( -0.5000000 0.5000000 0.3888889), wk = 0.0027778 k( 301) = ( -0.5000000 0.5000000 0.3611111), wk = 0.0027778 k( 302) = ( -0.5000000 0.5000000 0.3333333), wk = 0.0027778 k( 303) = ( -0.5000000 0.5000000 0.3055556), wk = 0.0027778 k( 304) = ( -0.5000000 0.5000000 0.2777778), wk = 0.0027778 k( 305) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0027778 k( 306) = ( -0.5000000 0.5000000 0.2222222), wk = 0.0027778 k( 307) = ( -0.5000000 0.5000000 0.1944444), wk = 0.0027778 k( 308) = ( -0.5000000 0.5000000 0.1666667), wk = 0.0027778 k( 309) = ( -0.5000000 0.5000000 0.1388889), wk = 0.0027778 k( 310) = ( -0.5000000 0.5000000 0.1111111), wk = 0.0027778 k( 311) = ( -0.5000000 0.5000000 0.0833333), wk = 0.0027778 k( 312) = ( -0.5000000 0.5000000 0.0555556), wk = 0.0027778 k( 313) = ( -0.5000000 0.5000000 0.0277778), wk = 0.0027778 k( 314) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0027778 k( 315) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027778 k( 316) = ( -0.0111111 0.0111111 0.5000000), wk = 0.0027778 k( 317) = ( -0.0222222 0.0222222 0.5000000), wk = 0.0027778 k( 318) = ( -0.0333333 0.0333333 0.5000000), wk = 0.0027778 k( 319) = ( -0.0444444 0.0444444 0.5000000), wk = 0.0027778 k( 320) = ( -0.0555556 0.0555556 0.5000000), wk = 0.0027778 k( 321) = ( -0.0666667 0.0666667 0.5000000), wk = 0.0027778 k( 322) = ( -0.0777778 0.0777778 0.5000000), wk = 0.0027778 k( 323) = ( -0.0888889 0.0888889 0.5000000), wk = 0.0027778 k( 324) = ( -0.1000000 0.1000000 0.5000000), wk = 0.0027778 k( 325) = ( -0.1111111 0.1111111 0.5000000), wk = 0.0027778 k( 326) = ( -0.1222222 0.1222222 0.5000000), wk = 0.0027778 k( 327) = ( -0.1333333 0.1333333 0.5000000), wk = 0.0027778 k( 328) = ( -0.1444444 0.1444444 0.5000000), wk = 0.0027778 k( 329) = ( -0.1555556 0.1555556 0.5000000), wk = 0.0027778 k( 330) = ( -0.1666667 0.1666667 0.5000000), wk = 0.0027778 k( 331) = ( -0.1777778 0.1777778 0.5000000), wk = 0.0027778 k( 332) = ( -0.1888889 0.1888889 0.5000000), wk = 0.0027778 k( 333) = ( -0.2000000 0.2000000 0.5000000), wk = 0.0027778 k( 334) = ( -0.2111111 0.2111111 0.5000000), wk = 0.0027778 k( 335) = ( -0.2222222 0.2222222 0.5000000), wk = 0.0027778 k( 336) = ( -0.2333333 0.2333333 0.5000000), wk = 0.0027778 k( 337) = ( -0.2444444 0.2444444 0.5000000), wk = 0.0027778 k( 338) = ( -0.2555556 0.2555556 0.5000000), wk = 0.0027778 k( 339) = ( -0.2666667 0.2666667 0.5000000), wk = 0.0027778 k( 340) = ( -0.2777778 0.2777778 0.5000000), wk = 0.0027778 k( 341) = ( -0.2888889 0.2888889 0.5000000), wk = 0.0027778 k( 342) = ( -0.3000000 0.3000000 0.5000000), wk = 0.0027778 k( 343) = ( -0.3111111 0.3111111 0.5000000), wk = 0.0027778 k( 344) = ( -0.3222222 0.3222222 0.5000000), wk = 0.0027778 k( 345) = ( -0.3333333 0.3333333 0.5000000), wk = 0.0027778 k( 346) = ( -0.3444444 0.3444444 0.5000000), wk = 0.0027778 k( 347) = ( -0.3555556 0.3555556 0.5000000), wk = 0.0027778 k( 348) = ( -0.3666667 0.3666667 0.5000000), wk = 0.0027778 k( 349) = ( -0.3777778 0.3777778 0.5000000), wk = 0.0027778 k( 350) = ( -0.3888889 0.3888889 0.5000000), wk = 0.0027778 k( 351) = ( -0.4000000 0.4000000 0.5000000), wk = 0.0027778 k( 352) = ( -0.4111111 0.4111111 0.5000000), wk = 0.0027778 k( 353) = ( -0.4222222 0.4222222 0.5000000), wk = 0.0027778 k( 354) = ( -0.4333333 0.4333333 0.5000000), wk = 0.0027778 k( 355) = ( -0.4444444 0.4444444 0.5000000), wk = 0.0027778 k( 356) = ( -0.4555556 0.4555556 0.5000000), wk = 0.0027778 k( 357) = ( -0.4666667 0.4666667 0.5000000), wk = 0.0027778 k( 358) = ( -0.4777778 0.4777778 0.5000000), wk = 0.0027778 k( 359) = ( -0.4888889 0.4888889 0.5000000), wk = 0.0027778 k( 360) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0027778 Dense grid: 66441 G-vectors FFT dimensions: ( 45, 45, 90) Smooth grid: 49403 G-vectors FFT dimensions: ( 40, 40, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 268, 36) NL pseudopotentials 0.20 Mb ( 134, 96) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1383) G-vector shells 0.01 Mb ( 704) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.59 Mb ( 268, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.11 Mb ( 96, 2, 36) The potential is recalculated from file : ./IBr.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 43.7 secs Computing kpt #: 2 total cpu time spent up to now is 44.8 secs Computing kpt #: 3 total cpu time spent up to now is 45.8 secs Computing kpt #: 4 total cpu time spent up to now is 46.8 secs Computing kpt #: 5 total cpu time spent up to now is 47.8 secs Computing kpt #: 6 total cpu time spent up to now is 48.8 secs Computing kpt #: 7 total cpu time spent up to now is 49.8 secs Computing kpt #: 8 total cpu time spent up to now is 50.8 secs Computing kpt #: 9 total cpu time spent up to now is 51.8 secs Computing kpt #: 10 total cpu time spent up to now is 52.8 secs Computing kpt #: 11 total cpu time spent up to now is 53.8 secs Computing kpt #: 12 total cpu time spent up to now is 54.8 secs Computing kpt #: 13 total cpu time spent up to now is 55.9 secs Computing kpt #: 14 total cpu time spent up to now is 56.9 secs Computing kpt #: 15 total cpu time spent up to now is 57.9 secs Computing kpt #: 16 total cpu time spent up to now is 59.0 secs Computing kpt #: 17 total cpu time spent up to now is 60.4 secs Computing kpt #: 18 total cpu time spent up to now is 61.5 secs Computing kpt #: 19 total cpu time spent up to now is 62.6 secs Computing kpt #: 20 total cpu time spent up to now is 64.2 secs Computing kpt #: 21 total cpu time spent up to now is 65.9 secs Computing kpt #: 22 total cpu time spent up to now is 67.9 secs Computing kpt #: 23 total cpu time spent up to now is 69.9 secs Computing kpt #: 24 total cpu time spent up to now is 71.4 secs Computing kpt #: 25 total cpu time spent up to now is 73.4 secs Computing kpt #: 26 total cpu time spent up to now is 74.9 secs Computing kpt #: 27 total cpu time spent up to now is 76.6 secs Computing kpt #: 28 total cpu time spent up to now is 78.6 secs Computing kpt #: 29 total cpu time spent up to now is 80.0 secs Computing kpt #: 30 total cpu time spent up to now is 81.3 secs Computing kpt #: 31 total cpu time spent up to now is 82.3 secs Computing kpt #: 32 total cpu time spent up to now is 83.5 secs Computing kpt #: 33 total cpu time spent up to now is 84.7 secs Computing kpt #: 34 total cpu time spent up to now is 85.7 secs Computing kpt #: 35 total cpu time spent up to now is 86.8 secs Computing kpt #: 36 total cpu time spent up to now is 88.3 secs Computing kpt #: 37 total cpu time spent up to now is 89.3 secs Computing kpt #: 38 total cpu time spent up to now is 90.6 secs Computing kpt #: 39 total cpu time spent up to now is 91.6 secs Computing kpt #: 40 total cpu time spent up to now is 92.7 secs Computing kpt #: 41 total cpu time spent up to now is 93.7 secs Computing kpt #: 42 total cpu time spent up to now is 94.9 secs Computing kpt #: 43 total cpu time spent up to now is 96.1 secs Computing kpt #: 44 total cpu time spent up to now is 97.4 secs Computing kpt #: 45 total cpu time spent up to now is 98.6 secs Computing kpt #: 46 total cpu time spent up to now is 99.8 secs Computing kpt #: 47 total cpu time spent up to now is 101.0 secs Computing kpt #: 48 total cpu time spent up to now is 102.5 secs Computing kpt #: 49 total cpu time spent up to now is 104.1 secs Computing kpt #: 50 total cpu time spent up to now is 105.4 secs Computing kpt #: 51 total cpu time spent up to now is 106.9 secs Computing kpt #: 52 total cpu time spent up to now is 108.1 secs Computing kpt #: 53 total cpu time spent up to now is 109.4 secs Computing kpt #: 54 total cpu time spent up to now is 110.9 secs Computing kpt #: 55 total cpu time spent up to now is 112.5 secs Computing kpt #: 56 total cpu time spent up to now is 114.0 secs Computing kpt #: 57 total cpu time spent up to now is 115.1 secs Computing kpt #: 58 total cpu time spent up to now is 116.2 secs Computing kpt #: 59 total cpu time spent up to now is 117.2 secs Computing kpt #: 60 total cpu time spent up to now is 118.3 secs Computing kpt #: 61 total cpu time spent up to now is 119.4 secs Computing kpt #: 62 total cpu time spent up to now is 120.5 secs Computing kpt #: 63 total cpu time spent up to now is 121.8 secs Computing kpt #: 64 total cpu time spent up to now is 123.2 secs Computing kpt #: 65 total cpu time spent up to now is 124.7 secs Computing kpt #: 66 total cpu time spent up to now is 125.9 secs Computing kpt #: 67 total cpu time spent up to now is 127.0 secs Computing kpt #: 68 total cpu time spent up to now is 128.1 secs Computing kpt #: 69 total cpu time spent up to now is 129.3 secs Computing kpt #: 70 total cpu time spent up to now is 130.8 secs Computing kpt #: 71 total cpu time spent up to now is 131.8 secs Computing kpt #: 72 total cpu time spent up to now is 133.3 secs Computing kpt #: 73 total cpu time spent up to now is 134.3 secs Computing kpt #: 74 total cpu time spent up to now is 135.3 secs Computing kpt #: 75 total cpu time spent up to now is 136.2 secs Computing kpt #: 76 total cpu time spent up to now is 137.2 secs Computing kpt #: 77 total cpu time spent up to now is 139.0 secs Computing kpt #: 78 total cpu time spent up to now is 140.2 secs Computing kpt #: 79 total cpu time spent up to now is 141.4 secs Computing kpt #: 80 total cpu time spent up to now is 142.4 secs Computing kpt #: 81 total cpu time spent up to now is 143.3 secs Computing kpt #: 82 total cpu time spent up to now is 144.6 secs Computing kpt #: 83 total cpu time spent up to now is 145.5 secs Computing kpt #: 84 total cpu time spent up to now is 146.5 secs Computing kpt #: 85 total cpu time spent up to now is 147.4 secs Computing kpt #: 86 total cpu time spent up to now is 149.2 secs Computing kpt #: 87 total cpu time spent up to now is 150.6 secs Computing kpt #: 88 total cpu time spent up to now is 152.9 secs Computing kpt #: 89 total cpu time spent up to now is 154.9 secs Computing kpt #: 90 total cpu time spent up to now is 156.9 secs Computing kpt #: 91 total cpu time spent up to now is 157.9 secs Computing kpt #: 92 total cpu time spent up to now is 158.8 secs Computing kpt #: 93 total cpu time spent up to now is 159.8 secs Computing kpt #: 94 total cpu time spent up to now is 160.7 secs Computing kpt #: 95 total cpu time spent up to now is 161.7 secs Computing kpt #: 96 total cpu time spent up to now is 162.9 secs Computing kpt #: 97 total cpu time spent up to now is 163.9 secs Computing kpt #: 98 total cpu time spent up to now is 164.9 secs Computing kpt #: 99 total cpu time spent up to now is 166.8 secs Computing kpt #: 100 total cpu time spent up to now is 168.0 secs Computing kpt #: 101 total cpu time spent up to now is 169.4 secs Computing kpt #: 102 total cpu time spent up to now is 170.9 secs Computing kpt #: 103 total cpu time spent up to now is 172.2 secs Computing kpt #: 104 total cpu time spent up to now is 173.4 secs Computing kpt #: 105 total cpu time spent up to now is 174.3 secs Computing kpt #: 106 total cpu time spent up to now is 175.3 secs Computing kpt #: 107 total cpu time spent up to now is 176.3 secs Computing kpt #: 108 total cpu time spent up to now is 178.3 secs Computing kpt #: 109 total cpu time spent up to now is 180.5 secs Computing kpt #: 110 total cpu time spent up to now is 182.7 secs Computing kpt #: 111 total cpu time spent up to now is 183.9 secs Computing kpt #: 112 total cpu time spent up to now is 184.9 secs Computing kpt #: 113 total cpu time spent up to now is 186.0 secs Computing kpt #: 114 total cpu time spent up to now is 187.0 secs Computing kpt #: 115 total cpu time spent up to now is 188.1 secs Computing kpt #: 116 total cpu time spent up to now is 189.2 secs Computing kpt #: 117 total cpu time spent up to now is 190.4 secs Computing kpt #: 118 total cpu time spent up to now is 191.5 secs Computing kpt #: 119 total cpu time spent up to now is 192.7 secs Computing kpt #: 120 total cpu time spent up to now is 194.1 secs Computing kpt #: 121 total cpu time spent up to now is 195.4 secs Computing kpt #: 122 total cpu time spent up to now is 196.8 secs Computing kpt #: 123 total cpu time spent up to now is 198.1 secs Computing kpt #: 124 total cpu time spent up to now is 199.9 secs Computing kpt #: 125 total cpu time spent up to now is 201.2 secs Computing kpt #: 126 total cpu time spent up to now is 202.9 secs Computing kpt #: 127 total cpu time spent up to now is 204.1 secs Computing kpt #: 128 total cpu time spent up to now is 205.3 secs Computing kpt #: 129 total cpu time spent up to now is 206.9 secs Computing kpt #: 130 total cpu time spent up to now is 208.2 secs Computing kpt #: 131 total cpu time spent up to now is 209.6 secs Computing kpt #: 132 total cpu time spent up to now is 210.9 secs Computing kpt #: 133 total cpu time spent up to now is 212.3 secs Computing kpt #: 134 total cpu time spent up to now is 213.7 secs Computing kpt #: 135 total cpu time spent up to now is 215.1 secs Computing kpt #: 136 total cpu time spent up to now is 216.6 secs Computing kpt #: 137 total cpu time spent up to now is 218.8 secs Computing kpt #: 138 total cpu time spent up to now is 220.2 secs Computing kpt #: 139 total cpu time spent up to now is 221.5 secs Computing kpt #: 140 total cpu time spent up to now is 222.8 secs Computing kpt #: 141 total cpu time spent up to now is 224.1 secs Computing kpt #: 142 total cpu time spent up to now is 225.7 secs Computing kpt #: 143 total cpu time spent up to now is 227.4 secs Computing kpt #: 144 total cpu time spent up to now is 228.7 secs Computing kpt #: 145 total cpu time spent up to now is 229.9 secs Computing kpt #: 146 total cpu time spent up to now is 231.0 secs Computing kpt #: 147 total cpu time spent up to now is 232.1 secs Computing kpt #: 148 total cpu time spent up to now is 233.2 secs Computing kpt #: 149 total cpu time spent up to now is 234.3 secs Computing kpt #: 150 total cpu time spent up to now is 235.7 secs Computing kpt #: 151 total cpu time spent up to now is 237.0 secs Computing kpt #: 152 total cpu time spent up to now is 238.3 secs Computing kpt #: 153 total cpu time spent up to now is 239.6 secs Computing kpt #: 154 total cpu time spent up to now is 240.7 secs Computing kpt #: 155 total cpu time spent up to now is 241.7 secs Computing kpt #: 156 total cpu time spent up to now is 242.6 secs Computing kpt #: 157 total cpu time spent up to now is 243.5 secs Computing kpt #: 158 total cpu time spent up to now is 244.5 secs Computing kpt #: 159 total cpu time spent up to now is 245.9 secs Computing kpt #: 160 total cpu time spent up to now is 247.0 secs Computing kpt #: 161 total cpu time spent up to now is 248.0 secs Computing kpt #: 162 total cpu time spent up to now is 248.9 secs Computing kpt #: 163 total cpu time spent up to now is 250.1 secs Computing kpt #: 164 total cpu time spent up to now is 251.8 secs Computing kpt #: 165 total cpu time spent up to now is 253.2 secs Computing kpt #: 166 total cpu time spent up to now is 254.6 secs Computing kpt #: 167 total cpu time spent up to now is 256.8 secs Computing kpt #: 168 total cpu time spent up to now is 257.7 secs Computing kpt #: 169 total cpu time spent up to now is 258.7 secs Computing kpt #: 170 total cpu time spent up to now is 259.8 secs Computing kpt #: 171 total cpu time spent up to now is 260.8 secs Computing kpt #: 172 total cpu time spent up to now is 261.9 secs Computing kpt #: 173 total cpu time spent up to now is 263.0 secs Computing kpt #: 174 total cpu time spent up to now is 264.0 secs Computing kpt #: 175 total cpu time spent up to now is 264.9 secs Computing kpt #: 176 total cpu time spent up to now is 266.3 secs Computing kpt #: 177 total cpu time spent up to now is 267.4 secs Computing kpt #: 178 total cpu time spent up to now is 268.6 secs Computing kpt #: 179 total cpu time spent up to now is 270.0 secs Computing kpt #: 180 total cpu time spent up to now is 272.1 secs Computing kpt #: 181 total cpu time spent up to now is 273.1 secs Computing kpt #: 182 total cpu time spent up to now is 274.1 secs Computing kpt #: 183 total cpu time spent up to now is 275.1 secs Computing kpt #: 184 total cpu time spent up to now is 276.1 secs Computing kpt #: 185 total cpu time spent up to now is 277.1 secs Computing kpt #: 186 total cpu time spent up to now is 278.1 secs Computing kpt #: 187 total cpu time spent up to now is 279.1 secs Computing kpt #: 188 total cpu time spent up to now is 280.1 secs Computing kpt #: 189 total cpu time spent up to now is 282.5 secs Computing kpt #: 190 total cpu time spent up to now is 283.6 secs Computing kpt #: 191 total cpu time spent up to now is 285.1 secs Computing kpt #: 192 total cpu time spent up to now is 286.9 secs Computing kpt #: 193 total cpu time spent up to now is 288.4 secs Computing kpt #: 194 total cpu time spent up to now is 289.5 secs Computing kpt #: 195 total cpu time spent up to now is 290.5 secs Computing kpt #: 196 total cpu time spent up to now is 291.5 secs Computing kpt #: 197 total cpu time spent up to now is 292.7 secs Computing kpt #: 198 total cpu time spent up to now is 294.2 secs Computing kpt #: 199 total cpu time spent up to now is 296.2 secs Computing kpt #: 200 total cpu time spent up to now is 298.1 secs Computing kpt #: 201 total cpu time spent up to now is 300.5 secs Computing kpt #: 202 total cpu time spent up to now is 302.2 secs Computing kpt #: 203 total cpu time spent up to now is 304.6 secs Computing kpt #: 204 total cpu time spent up to now is 305.8 secs Computing kpt #: 205 total cpu time spent up to now is 307.6 secs Computing kpt #: 206 total cpu time spent up to now is 309.1 secs Computing kpt #: 207 total cpu time spent up to now is 310.2 secs Computing kpt #: 208 total cpu time spent up to now is 311.2 secs Computing kpt #: 209 total cpu time spent up to now is 312.5 secs Computing kpt #: 210 total cpu time spent up to now is 314.1 secs Computing kpt #: 211 total cpu time spent up to now is 315.2 secs Computing kpt #: 212 total cpu time spent up to now is 316.2 secs Computing kpt #: 213 total cpu time spent up to now is 317.2 secs Computing kpt #: 214 total cpu time spent up to now is 318.7 secs Computing kpt #: 215 total cpu time spent up to now is 320.5 secs Computing kpt #: 216 total cpu time spent up to now is 322.6 secs Computing kpt #: 217 total cpu time spent up to now is 324.1 secs Computing kpt #: 218 total cpu time spent up to now is 325.7 secs Computing kpt #: 219 total cpu time spent up to now is 327.2 secs Computing kpt #: 220 total cpu time spent up to now is 329.0 secs Computing kpt #: 221 total cpu time spent up to now is 330.2 secs Computing kpt #: 222 total cpu time spent up to now is 331.2 secs Computing kpt #: 223 total cpu time spent up to now is 332.4 secs Computing kpt #: 224 total cpu time spent up to now is 333.5 secs Computing kpt #: 225 total cpu time spent up to now is 334.6 secs Computing kpt #: 226 total cpu time spent up to now is 336.2 secs Computing kpt #: 227 total cpu time spent up to now is 337.5 secs Computing kpt #: 228 total cpu time spent up to now is 339.4 secs Computing kpt #: 229 total cpu time spent up to now is 341.0 secs Computing kpt #: 230 total cpu time spent up to now is 342.1 secs Computing kpt #: 231 total cpu time spent up to now is 343.1 secs Computing kpt #: 232 total cpu time spent up to now is 344.1 secs Computing kpt #: 233 total cpu time spent up to now is 345.2 secs Computing kpt #: 234 total cpu time spent up to now is 346.4 secs Computing kpt #: 235 total cpu time spent up to now is 348.0 secs Computing kpt #: 236 total cpu time spent up to now is 349.2 secs Computing kpt #: 237 total cpu time spent up to now is 350.3 secs Computing kpt #: 238 total cpu time spent up to now is 351.4 secs Computing kpt #: 239 total cpu time spent up to now is 352.5 secs Computing kpt #: 240 total cpu time spent up to now is 353.5 secs Computing kpt #: 241 total cpu time spent up to now is 355.3 secs Computing kpt #: 242 total cpu time spent up to now is 356.8 secs Computing kpt #: 243 total cpu time spent up to now is 358.3 secs Computing kpt #: 244 total cpu time spent up to now is 359.4 secs Computing kpt #: 245 total cpu time spent up to now is 360.4 secs Computing kpt #: 246 total cpu time spent up to now is 361.5 secs Computing kpt #: 247 total cpu time spent up to now is 363.5 secs Computing kpt #: 248 total cpu time spent up to now is 365.1 secs Computing kpt #: 249 total cpu time spent up to now is 366.5 secs Computing kpt #: 250 total cpu time spent up to now is 367.6 secs Computing kpt #: 251 total cpu time spent up to now is 368.7 secs Computing kpt #: 252 total cpu time spent up to now is 370.2 secs Computing kpt #: 253 total cpu time spent up to now is 371.7 secs Computing kpt #: 254 total cpu time spent up to now is 373.4 secs Computing kpt #: 255 total cpu time spent up to now is 374.9 secs Computing kpt #: 256 total cpu time spent up to now is 376.7 secs Computing kpt #: 257 total cpu time spent up to now is 378.2 secs Computing kpt #: 258 total cpu time spent up to now is 379.7 secs Computing kpt #: 259 total cpu time spent up to now is 381.1 secs Computing kpt #: 260 total cpu time spent up to now is 383.0 secs Computing kpt #: 261 total cpu time spent up to now is 386.0 secs Computing kpt #: 262 total cpu time spent up to now is 389.2 secs Computing kpt #: 263 total cpu time spent up to now is 390.9 secs Computing kpt #: 264 total cpu time spent up to now is 392.4 secs Computing kpt #: 265 total cpu time spent up to now is 394.3 secs Computing kpt #: 266 total cpu time spent up to now is 396.0 secs Computing kpt #: 267 total cpu time spent up to now is 398.0 secs Computing kpt #: 268 total cpu time spent up to now is 399.6 secs Computing kpt #: 269 total cpu time spent up to now is 400.9 secs Computing kpt #: 270 total cpu time spent up to now is 402.2 secs Computing kpt #: 271 total cpu time spent up to now is 403.7 secs Computing kpt #: 272 total cpu time spent up to now is 405.7 secs Computing kpt #: 273 total cpu time spent up to now is 408.0 secs Computing kpt #: 274 total cpu time spent up to now is 410.0 secs Computing kpt #: 275 total cpu time spent up to now is 411.9 secs Computing kpt #: 276 total cpu time spent up to now is 413.1 secs Computing kpt #: 277 total cpu time spent up to now is 414.3 secs Computing kpt #: 278 total cpu time spent up to now is 415.6 secs Computing kpt #: 279 total cpu time spent up to now is 417.3 secs Computing kpt #: 280 total cpu time spent up to now is 419.0 secs Computing kpt #: 281 total cpu time spent up to now is 422.1 secs Computing kpt #: 282 total cpu time spent up to now is 424.4 secs Computing kpt #: 283 total cpu time spent up to now is 426.0 secs Computing kpt #: 284 total cpu time spent up to now is 427.9 secs Computing kpt #: 285 total cpu time spent up to now is 429.4 secs Computing kpt #: 286 total cpu time spent up to now is 430.3 secs Computing kpt #: 287 total cpu time spent up to now is 432.4 secs Computing kpt #: 288 total cpu time spent up to now is 433.3 secs Computing kpt #: 289 total cpu time spent up to now is 434.6 secs Computing kpt #: 290 total cpu time spent up to now is 435.6 secs Computing kpt #: 291 total cpu time spent up to now is 437.0 secs Computing kpt #: 292 total cpu time spent up to now is 438.3 secs Computing kpt #: 293 total cpu time spent up to now is 439.6 secs Computing kpt #: 294 total cpu time spent up to now is 441.2 secs Computing kpt #: 295 total cpu time spent up to now is 442.6 secs Computing kpt #: 296 total cpu time spent up to now is 443.5 secs Computing kpt #: 297 total cpu time spent up to now is 444.5 secs Computing kpt #: 298 total cpu time spent up to now is 445.4 secs Computing kpt #: 299 total cpu time spent up to now is 446.7 secs Computing kpt #: 300 total cpu time spent up to now is 448.2 secs Computing kpt #: 301 total cpu time spent up to now is 449.2 secs Computing kpt #: 302 total cpu time spent up to now is 450.3 secs Computing kpt #: 303 total cpu time spent up to now is 451.3 secs Computing kpt #: 304 total cpu time spent up to now is 452.3 secs Computing kpt #: 305 total cpu time spent up to now is 453.4 secs Computing kpt #: 306 total cpu time spent up to now is 454.7 secs Computing kpt #: 307 total cpu time spent up to now is 456.4 secs Computing kpt #: 308 total cpu time spent up to now is 459.2 secs Computing kpt #: 309 total cpu time spent up to now is 461.5 secs Computing kpt #: 310 total cpu time spent up to now is 463.6 secs Computing kpt #: 311 total cpu time spent up to now is 464.7 secs Computing kpt #: 312 total cpu time spent up to now is 465.8 secs Computing kpt #: 313 total cpu time spent up to now is 466.9 secs Computing kpt #: 314 total cpu time spent up to now is 468.2 secs Computing kpt #: 315 total cpu time spent up to now is 469.4 secs Computing kpt #: 316 total cpu time spent up to now is 470.6 secs Computing kpt #: 317 total cpu time spent up to now is 471.9 secs Computing kpt #: 318 total cpu time spent up to now is 473.0 secs Computing kpt #: 319 total cpu time spent up to now is 474.0 secs Computing kpt #: 320 total cpu time spent up to now is 475.0 secs Computing kpt #: 321 total cpu time spent up to now is 476.0 secs Computing kpt #: 322 total cpu time spent up to now is 477.0 secs Computing kpt #: 323 total cpu time spent up to now is 478.4 secs Computing kpt #: 324 total cpu time spent up to now is 480.1 secs Computing kpt #: 325 total cpu time spent up to now is 482.1 secs Computing kpt #: 326 total cpu time spent up to now is 484.1 secs Computing kpt #: 327 total cpu time spent up to now is 485.3 secs Computing kpt #: 328 total cpu time spent up to now is 486.4 secs Computing kpt #: 329 total cpu time spent up to now is 487.5 secs Computing kpt #: 330 total cpu time spent up to now is 488.7 secs Computing kpt #: 331 total cpu time spent up to now is 491.0 secs Computing kpt #: 332 total cpu time spent up to now is 493.5 secs Computing kpt #: 333 total cpu time spent up to now is 495.3 secs Computing kpt #: 334 total cpu time spent up to now is 496.4 secs Computing kpt #: 335 total cpu time spent up to now is 497.6 secs Computing kpt #: 336 total cpu time spent up to now is 499.0 secs Computing kpt #: 337 total cpu time spent up to now is 500.3 secs Computing kpt #: 338 total cpu time spent up to now is 501.7 secs Computing kpt #: 339 total cpu time spent up to now is 503.3 secs Computing kpt #: 340 total cpu time spent up to now is 505.2 secs Computing kpt #: 341 total cpu time spent up to now is 507.0 secs Computing kpt #: 342 total cpu time spent up to now is 508.2 secs Computing kpt #: 343 total cpu time spent up to now is 509.3 secs Computing kpt #: 344 total cpu time spent up to now is 511.0 secs Computing kpt #: 345 total cpu time spent up to now is 512.8 secs Computing kpt #: 346 total cpu time spent up to now is 514.4 secs Computing kpt #: 347 total cpu time spent up to now is 515.8 secs Computing kpt #: 348 total cpu time spent up to now is 518.2 secs Computing kpt #: 349 total cpu time spent up to now is 519.4 secs Computing kpt #: 350 total cpu time spent up to now is 520.4 secs Computing kpt #: 351 total cpu time spent up to now is 522.1 secs Computing kpt #: 352 total cpu time spent up to now is 524.3 secs Computing kpt #: 353 total cpu time spent up to now is 526.2 secs Computing kpt #: 354 total cpu time spent up to now is 527.9 secs Computing kpt #: 355 total cpu time spent up to now is 529.4 secs Computing kpt #: 356 total cpu time spent up to now is 530.6 secs Computing kpt #: 357 total cpu time spent up to now is 531.7 secs Computing kpt #: 358 total cpu time spent up to now is 532.7 secs Computing kpt #: 359 total cpu time spent up to now is 533.7 secs Computing kpt #: 360 total cpu time spent up to now is 534.6 secs ethr = 3.57E-11, avg # of iterations = 34.6 total cpu time spent up to now is 534.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6161 PWs) bands (ev): -12.7757 -12.7757 -12.4852 -12.4852 -9.5284 -9.5284 -8.8045 -8.8045 -2.4272 -2.4272 -1.3936 -1.3936 0.0092 0.0092 0.2190 0.2190 0.6847 0.6847 0.8135 0.8135 1.1288 1.1288 1.6777 1.6777 2.3333 2.3333 2.4750 2.4750 3.9389 3.9389 4.7151 4.7151 7.8647 7.8647 8.4705 8.4705 k = 0.0078 0.0111-0.0000 ( 6161 PWs) bands (ev): -12.7754 -12.7754 -12.4852 -12.4852 -9.5281 -9.5280 -8.8050 -8.8049 -2.4286 -2.4264 -1.3948 -1.3943 -0.0002 0.0131 0.2101 0.2236 0.6834 0.6838 0.8117 0.8121 1.1271 1.1397 1.6721 1.6855 2.3287 2.3371 2.4713 2.4782 3.9299 3.9449 4.7088 4.7204 7.8670 7.8680 8.4661 8.4790 k = 0.0155 0.0222-0.0000 ( 6159 PWs) bands (ev): -12.7745 -12.7743 -12.4849 -12.4849 -9.5271 -9.5270 -8.8062 -8.8060 -2.4305 -2.4262 -1.3981 -1.3970 -0.0148 0.0113 0.1974 0.2237 0.6796 0.6807 0.8068 0.8082 1.1343 1.1591 1.6687 1.6953 2.3231 2.3400 2.4672 2.4811 3.9178 3.9475 4.7018 4.7247 7.8750 7.8769 8.4667 8.4909 k = 0.0233 0.0332-0.0000 ( 6153 PWs) bands (ev): -12.7729 -12.7727 -12.4845 -12.4845 -9.5254 -9.5253 -8.8083 -8.8080 -2.4330 -2.4265 -1.4034 -1.4017 -0.0337 0.0037 0.1818 0.2193 0.6735 0.6760 0.7986 0.8020 1.1495 1.1858 1.6672 1.7067 2.3166 2.3422 2.4627 2.4835 3.9031 3.9470 4.6943 4.7279 7.8888 7.8913 8.4732 8.5065 k = 0.0311 0.0443-0.0000 ( 6139 PWs) bands (ev): -12.7706 -12.7703 -12.4840 -12.4840 -9.5230 -9.5229 -8.8111 -8.8107 -2.4360 -2.4274 -1.4107 -1.4083 -0.0563 -0.0091 0.1641 0.2109 0.6652 0.6698 0.7875 0.7939 1.1708 1.2182 1.6675 1.7195 2.3091 2.3437 2.4580 2.4855 3.8863 3.9436 4.6867 4.7303 7.9081 7.9111 8.4861 8.5267 k = 0.0388 0.0554-0.0000 ( 6153 PWs) bands (ev): -12.7678 -12.7674 -12.4833 -12.4833 -9.5200 -9.5199 -8.8147 -8.8142 -2.4397 -2.4289 -1.4203 -1.4169 -0.0817 -0.0266 0.1452 0.1994 0.6548 0.6623 0.7740 0.7840 1.1964 1.2547 1.6692 1.7331 2.3006 2.3444 2.4530 2.4870 3.8678 3.9376 4.6794 4.7320 7.9329 7.9359 8.5058 8.5525 k = 0.0466 0.0665-0.0000 ( 6155 PWs) bands (ev): -12.7643 -12.7638 -12.4824 -12.4824 -9.5164 -9.5162 -8.8190 -8.8184 -2.4439 -2.4309 -1.4321 -1.4276 -0.1089 -0.0476 0.1256 0.1853 0.6427 0.6535 0.7583 0.7723 1.2245 1.2935 1.6717 1.7469 2.2910 2.3443 2.4478 2.4881 3.8486 3.9296 4.6727 4.7332 7.9630 7.9657 8.5324 8.5844 k = 0.0544 0.0776-0.0000 ( 6157 PWs) bands (ev): -12.7601 -12.7596 -12.4815 -12.4815 -9.5121 -9.5119 -8.8240 -8.8233 -2.4486 -2.4335 -1.4461 -1.4403 -0.1370 -0.0712 0.1056 0.1695 0.6287 0.6432 0.7410 0.7592 1.2535 1.3332 1.6748 1.7604 2.2804 2.3433 2.4427 2.4886 3.8293 3.9203 4.6672 4.7343 7.9981 8.0002 8.5657 8.6228 k = 0.0621 0.0886-0.0000 ( 6153 PWs) bands (ev): -12.7554 -12.7549 -12.4804 -12.4804 -9.5072 -9.5069 -8.8296 -8.8288 -2.4539 -2.4366 -1.4625 -1.4551 -0.1651 -0.0961 0.0857 0.1526 0.6129 0.6310 0.7224 0.7446 1.2818 1.3721 1.6781 1.7727 2.2687 2.3411 2.4377 2.4884 3.8110 3.9105 4.6631 4.7357 8.0381 8.0392 8.6056 8.6675 k = 0.0699 0.0997-0.0000 ( 6141 PWs) bands (ev): -12.7502 -12.7495 -12.4792 -12.4792 -9.5016 -9.5014 -8.8359 -8.8350 -2.4598 -2.4403 -1.4811 -1.4719 -0.1927 -0.1214 0.0659 0.1353 0.5952 0.6166 0.7031 0.7290 1.3083 1.4090 1.6810 1.7835 2.2560 2.3374 2.4329 2.4874 3.7945 3.9009 4.6608 4.7376 8.0826 8.0827 8.6519 8.7186 k = 0.0777 0.1108-0.0000 ( 6137 PWs) bands (ev): -12.7443 -12.7436 -12.4779 -12.4779 -9.4955 -9.4952 -8.8427 -8.8417 -2.4661 -2.4445 -1.5020 -1.4909 -0.2190 -0.1460 0.0466 0.1182 0.5754 0.5995 0.6837 0.7124 1.3320 1.4426 1.6835 1.7921 2.2424 2.3320 2.4283 2.4856 3.7808 3.8926 4.6605 4.7405 8.1303 8.1316 8.7042 8.7756 k = 0.0855 0.1219-0.0000 ( 6131 PWs) bands (ev): -12.7380 -12.7372 -12.4765 -12.4765 -9.4888 -9.4885 -8.8501 -8.8490 -2.4729 -2.4492 -1.5251 -1.5118 -0.2435 -0.1695 0.0280 0.1015 0.5535 0.5792 0.6645 0.6951 1.3522 1.4717 1.6852 1.7980 2.2277 2.3244 2.4238 2.4828 3.7710 3.8865 4.6625 4.7446 8.1818 8.1845 8.7624 8.8384 k = 0.0932 0.1330-0.0000 ( 6135 PWs) bands (ev): -12.7312 -12.7303 -12.4751 -12.4750 -9.4816 -9.4812 -8.8579 -8.8567 -2.4801 -2.4544 -1.5503 -1.5346 -0.2660 -0.1912 0.0102 0.0858 0.5294 0.5556 0.6460 0.6773 1.3685 1.4954 1.6860 1.8008 2.2120 2.3145 2.4194 2.4788 3.7658 3.8834 4.6668 4.7500 8.2371 8.2413 8.8260 8.9065 k = 0.1010 0.1440-0.0000 ( 6131 PWs) bands (ev): -12.7239 -12.7230 -12.4736 -12.4735 -9.4739 -9.4734 -8.8661 -8.8649 -2.4876 -2.4600 -1.5773 -1.5592 -0.2861 -0.2108 -0.0065 0.0713 0.5030 0.5288 0.6281 0.6590 1.3806 1.5132 1.6856 1.8003 2.1952 2.3020 2.4148 2.4736 3.7660 3.8841 4.6734 4.7569 8.2959 8.3015 8.8947 8.9796 k = 0.1088 0.1551-0.0000 ( 6143 PWs) bands (ev): -12.7161 -12.7152 -12.4720 -12.4720 -9.4656 -9.4651 -8.8747 -8.8734 -2.4955 -2.4660 -1.6059 -1.5854 -0.3038 -0.2281 -0.0220 0.0581 0.4746 0.4991 0.6105 0.6405 1.3885 1.5248 1.6836 1.7961 2.1772 2.2867 2.4097 2.4673 3.7722 3.8892 4.6823 4.7654 8.3579 8.3649 8.9684 9.0575 k = 0.1165 0.1662-0.0000 ( 6143 PWs) bands (ev): -12.7080 -12.7070 -12.4705 -12.4704 -9.4569 -9.4563 -8.8836 -8.8822 -2.5036 -2.4723 -1.6359 -1.6130 -0.3191 -0.2430 -0.0362 0.0464 0.4443 0.4671 0.5932 0.6216 1.3922 1.5303 1.6797 1.7883 2.1580 2.2685 2.4040 2.4597 3.7845 3.8991 4.6933 4.7754 8.4229 8.4310 9.0467 9.1399 k = 0.1243 0.1773-0.0000 ( 6143 PWs) bands (ev): -12.6995 -12.6985 -12.4689 -12.4688 -9.4477 -9.4471 -8.8926 -8.8912 -2.5117 -2.4789 -1.6669 -1.6418 -0.3321 -0.2555 -0.0490 0.0362 0.4123 0.4330 0.5757 0.6024 1.3919 1.5303 1.6734 1.7768 2.1374 2.2473 2.3978 2.4512 3.8028 3.9138 4.7061 4.7868 8.4904 8.4997 9.1294 9.2266 k = 0.1321 0.1884-0.0000 ( 6143 PWs) bands (ev): -12.6907 -12.6896 -12.4674 -12.4672 -9.4381 -9.4375 -8.9018 -8.9003 -2.5199 -2.4856 -1.6987 -1.6714 -0.3428 -0.2659 -0.0605 0.0274 0.3790 0.3975 0.5581 0.5829 1.3881 1.5252 1.6643 1.7617 2.1153 2.2232 2.3910 2.4419 3.8268 3.9333 4.7206 4.7994 8.5602 8.5704 9.2163 9.3173 k = 0.1398 0.1994-0.0000 ( 6147 PWs) bands (ev): -12.6816 -12.6805 -12.4658 -12.4657 -9.4282 -9.4275 -8.9111 -8.9096 -2.5281 -2.4924 -1.7308 -1.7017 -0.3515 -0.2742 -0.0706 0.0199 0.3446 0.3608 0.5401 0.5630 1.3811 1.5159 1.6521 1.7432 2.0917 2.1962 2.3839 2.4320 3.8559 3.9571 4.7362 4.8128 8.6319 8.6427 9.3072 9.4117 k = 0.1476 0.2105-0.0000 ( 6149 PWs) bands (ev): -12.6723 -12.6712 -12.4643 -12.4641 -9.4179 -9.4172 -8.9204 -8.9188 -2.5360 -2.4992 -1.7631 -1.7323 -0.3584 -0.2810 -0.0795 0.0134 0.3097 0.3233 0.5219 0.5428 1.3713 1.5027 1.6370 1.7216 2.0666 2.1667 2.3765 2.4218 3.8892 3.9848 4.7527 4.8269 8.7051 8.7163 9.4017 9.5096 k = 0.1554 0.2216-0.0000 ( 6145 PWs) bands (ev): -12.6628 -12.6616 -12.4629 -12.4627 -9.4073 -9.4065 -8.9296 -8.9280 -2.5435 -2.5058 -1.7951 -1.7629 -0.3640 -0.2867 -0.0874 0.0078 0.2747 0.2856 0.5033 0.5222 1.3593 1.4863 1.6190 1.6970 2.0402 2.1351 2.3692 2.4116 3.9259 4.0155 4.7697 4.8411 8.7793 8.7908 9.4992 9.6101 k = 0.1631 0.2327-0.0000 ( 6141 PWs) bands (ev): -12.6531 -12.6520 -12.4615 -12.4612 -9.3965 -9.3957 -8.9387 -8.9370 -2.5507 -2.5123 -1.8265 -1.7933 -0.3686 -0.2917 -0.0944 0.0025 0.2402 0.2480 0.4845 0.5012 1.3455 1.4670 1.5985 1.6699 2.0127 2.1017 2.3620 2.4016 3.9649 4.0484 4.7867 4.8551 8.8542 8.8657 9.5959 9.6499 k = 0.1709 0.2438-0.0000 ( 6143 PWs) bands (ev): -12.6434 -12.6422 -12.4601 -12.4599 -9.3854 -9.3846 -8.9475 -8.9458 -2.5572 -2.5185 -1.8570 -1.8231 -0.3727 -0.2968 -0.1007 -0.0029 0.2068 0.2112 0.4654 0.4798 1.3306 1.4452 1.5760 1.6404 1.9845 2.0671 2.3551 2.3920 4.0052 4.0825 4.8032 4.8685 8.9293 8.9407 9.6380 9.6443 k = 0.1787 0.2548-0.0000 ( 6135 PWs) bands (ev): -12.6336 -12.6324 -12.4589 -12.4586 -9.3742 -9.3733 -8.9560 -8.9543 -2.5631 -2.5243 -1.8864 -1.8522 -0.3768 -0.3028 -0.1067 -0.0088 0.1753 0.1757 0.4461 0.4581 1.3150 1.4212 1.5519 1.6091 1.9560 2.0317 2.3485 2.3830 4.0458 4.1170 4.8190 4.8809 9.0043 9.0153 9.6280 9.6399 k = 0.1864 0.2659-0.0000 ( 6133 PWs) bands (ev): -12.6239 -12.6227 -12.4576 -12.4574 -9.3629 -9.3620 -8.9642 -8.9625 -2.5682 -2.5295 -1.9143 -1.8802 -0.3816 -0.3105 -0.1126 -0.0158 0.1422 0.1465 0.4267 0.4361 1.2994 1.3952 1.5266 1.5761 1.9277 1.9960 2.3424 2.3746 4.0858 4.1509 4.8335 4.8918 9.0786 9.0892 9.6208 9.6337 k = 0.1942 0.2770-0.0000 ( 6131 PWs) bands (ev): -12.6142 -12.6130 -12.4565 -12.4562 -9.3515 -9.3506 -8.9718 -8.9702 -2.5724 -2.5343 -1.9406 -1.9069 -0.3879 -0.3210 -0.1188 -0.0243 0.1114 0.1212 0.4073 0.4138 1.2843 1.3677 1.5006 1.5418 1.9002 1.9605 2.3367 2.3668 4.1243 4.1833 4.8465 4.9010 9.1518 9.1620 9.6165 9.6296 k = 0.2020 0.2881-0.0000 ( 6135 PWs) bands (ev): -12.6047 -12.6035 -12.4554 -12.4551 -9.3401 -9.3392 -8.9789 -8.9773 -2.5756 -2.5383 -1.9649 -1.9322 -0.3964 -0.3350 -0.1255 -0.0346 0.0839 0.1001 0.3877 0.3912 1.2703 1.3390 1.4742 1.5067 1.8739 1.9255 2.3316 2.3598 4.1605 4.2133 4.8575 4.9079 9.2234 9.2332 9.6150 9.6279 k = 0.2098 0.2992-0.0000 ( 6137 PWs) bands (ev): -12.5953 -12.5942 -12.4543 -12.4540 -9.3289 -9.3280 -8.9853 -8.9838 -2.5777 -2.5417 -1.9871 -1.9557 -0.4079 -0.3531 -0.1329 -0.0464 0.0596 0.0837 0.3679 0.3683 1.2580 1.3097 1.4474 1.4711 1.8495 1.8915 2.3271 2.3535 4.1936 4.2403 4.8663 4.9124 9.2929 9.3025 9.6165 9.6290 k = 0.2175 0.3102-0.0000 ( 6132 PWs) bands (ev): -12.5863 -12.5852 -12.4532 -12.4529 -9.3178 -9.3169 -8.9910 -8.9895 -2.5787 -2.5444 -2.0069 -1.9774 -0.4230 -0.3756 -0.1413 -0.0591 0.0384 0.0720 0.3453 0.3479 1.2478 1.2802 1.4206 1.4353 1.8274 1.8587 2.3231 2.3479 4.2231 4.2636 4.8726 4.9141 9.3597 9.3693 9.6210 9.6329 k = 0.2253 0.3213-0.0000 ( 6136 PWs) bands (ev): -12.5777 -12.5766 -12.4520 -12.4518 -9.3070 -9.3061 -8.9958 -8.9944 -2.5785 -2.5462 -2.0243 -1.9971 -0.4423 -0.4023 -0.1508 -0.0718 0.0195 0.0645 0.3220 0.3276 1.2399 1.2511 1.3936 1.3998 1.8081 1.8274 2.3196 2.3430 4.2485 4.2826 4.8761 4.9127 9.4230 9.4331 9.6284 9.6396 k = 0.2331 0.3324-0.0000 ( 6134 PWs) bands (ev): -12.5695 -12.5685 -12.4508 -12.4506 -9.2965 -9.2958 -8.9996 -8.9984 -2.5771 -2.5472 -2.0391 -2.0145 -0.4657 -0.4327 -0.1616 -0.0843 0.0024 0.0604 0.2985 0.3067 1.2229 1.2344 1.3651 1.3665 1.7920 1.7980 2.3167 2.3387 4.2692 4.2968 4.8768 4.9082 9.4819 9.4930 9.6390 9.6490 k = 0.2408 0.3435-0.0000 ( 6134 PWs) bands (ev): -12.5618 -12.5609 -12.4494 -12.4493 -9.2866 -9.2859 -9.0024 -9.0013 -2.5745 -2.5474 -2.0511 -2.0297 -0.4931 -0.4663 -0.1737 -0.0968 -0.0130 0.0589 0.2747 0.2853 1.1961 1.2307 1.3324 1.3394 1.7706 1.7793 2.3142 2.3351 4.2851 4.3060 4.8743 4.9004 9.5353 9.5481 9.6526 9.6611 k = 0.2486 0.3546-0.0000 ( 6140 PWs) bands (ev): -12.5548 -12.5540 -12.4478 -12.4477 -9.2772 -9.2766 -9.0040 -9.0030 -2.5706 -2.5467 -2.0602 -2.0424 -0.5237 -0.5022 -0.1871 -0.1101 -0.0263 0.0591 0.2508 0.2631 1.1711 1.2266 1.3040 1.3124 1.7455 1.7704 2.3123 2.3319 4.2959 4.3100 4.8686 4.8892 9.5819 9.5975 9.6695 9.6757 k = 0.2564 0.3656-0.0000 ( 6138 PWs) bands (ev): -12.5485 -12.5478 -12.4460 -12.4459 -9.2685 -9.2681 -9.0043 -9.0035 -2.5656 -2.5451 -2.0664 -2.0526 -0.5572 -0.5400 -0.2018 -0.1254 -0.0371 0.0600 0.2267 0.2402 1.1482 1.2164 1.2856 1.2856 1.7228 1.7652 2.3108 2.3294 4.3016 4.3087 4.8598 4.8746 9.6204 9.6396 9.6893 9.6928 k = 0.2641 0.3767-0.0000 ( 6150 PWs) bands (ev): -12.5430 -12.5425 -12.4438 -12.4437 -9.2607 -9.2604 -9.0032 -9.0026 -2.5593 -2.5427 -2.0697 -2.0603 -0.5926 -0.5790 -0.2179 -0.1432 -0.0452 0.0610 0.2024 0.2167 1.1276 1.1955 1.2594 1.2819 1.7028 1.7638 2.3097 2.3272 4.3020 4.3022 4.8477 4.8566 9.6505 9.6733 9.7107 9.7119 k = 0.2719 0.3878-0.0000 ( 6164 PWs) bands (ev): -12.5385 -12.5381 -12.4413 -12.4411 -9.2537 -9.2536 -9.0007 -9.0003 -2.5519 -2.5394 -2.0701 -2.0652 -0.6296 -0.6187 -0.2352 -0.1636 -0.0511 0.0615 0.1780 0.1927 1.1089 1.1677 1.2343 1.2886 1.6855 1.7660 2.3091 2.3255 4.2903 4.2978 4.8325 4.8353 9.6727 9.6975 9.7316 9.7323 k = 0.2797 0.3989-0.0000 ( 6168 PWs) bands (ev): -12.5348 -12.5346 -12.4384 -12.4381 -9.2477 -9.2477 -8.9968 -8.9966 -2.5435 -2.5353 -2.0676 -2.0675 -0.6675 -0.6589 -0.2535 -0.1862 -0.0556 0.0610 0.1536 0.1685 1.0917 1.1374 1.2110 1.3011 1.6710 1.7715 2.3088 2.3242 4.2737 4.2886 4.8110 4.8144 9.6857 9.7104 9.7513 9.7538 k = 0.2874 0.4100-0.0000 ( 6152 PWs) bands (ev): -12.5321 -12.5320 -12.4350 -12.4346 -9.2428 -9.2427 -8.9915 -8.9914 -2.5341 -2.5302 -2.0671 -2.0622 -0.7059 -0.6990 -0.2727 -0.2103 -0.0594 0.0590 0.1295 0.1445 1.0749 1.1065 1.1907 1.3169 1.6593 1.7800 2.3089 2.3233 4.2527 4.2752 4.7838 4.7934 9.6866 9.7103 9.7714 9.7767 k = 0.2952 0.4210-0.0000 ( 6164 PWs) bands (ev): -12.5304 -12.5303 -12.4313 -12.4308 -9.2389 -9.2386 -8.9849 -8.9847 -2.5243 -2.5238 -2.0641 -2.0541 -0.7444 -0.7390 -0.2927 -0.2355 -0.0633 0.0551 0.1062 0.1210 1.0573 1.0756 1.1745 1.3347 1.6505 1.7911 2.3093 2.3226 4.2276 4.2578 4.7540 4.7698 9.6731 9.6964 9.7931 9.8007 k = 0.3030 0.4321-0.0000 ( 6174 PWs) bands (ev): -12.5295 -12.5294 -12.4273 -12.4267 -9.2358 -9.2354 -8.9771 -8.9766 -2.5176 -2.5128 -2.0584 -2.0435 -0.7828 -0.7785 -0.3131 -0.2614 -0.0679 0.0481 0.0849 0.0985 1.0380 1.0451 1.1632 1.3536 1.6443 1.8042 2.3100 2.3222 4.1991 4.2371 4.7219 4.7440 9.6454 9.6689 9.8161 9.8251 k = 0.3107 0.4432-0.0000 ( 6182 PWs) bands (ev): -12.5294 -12.5291 -12.4230 -12.4224 -9.2336 -9.2330 -8.9681 -8.9675 -2.5100 -2.5010 -2.0503 -2.0305 -0.8208 -0.8174 -0.3338 -0.2874 -0.0737 0.0358 0.0681 0.0776 1.0151 1.0165 1.1569 1.3727 1.6407 1.8189 2.3110 2.3221 4.1677 4.2136 4.6880 4.7163 9.6049 9.6289 9.8394 9.8492 k = 0.3185 0.4543-0.0000 ( 6182 PWs) bands (ev): -12.5299 -12.5296 -12.4186 -12.4180 -9.2321 -9.2314 -8.9581 -8.9573 -2.5016 -2.4886 -2.0397 -2.0153 -0.8581 -0.8556 -0.3545 -0.3133 -0.0811 0.0178 0.0568 0.0588 0.9857 0.9932 1.1549 1.3912 1.6396 1.8346 2.3122 2.3221 4.1342 4.1881 4.6527 4.6872 9.5535 9.5781 9.8620 9.8722 k = 0.3263 0.4654-0.0000 ( 6192 PWs) bands (ev): -12.5310 -12.5306 -12.4141 -12.4134 -9.2313 -9.2305 -8.9472 -8.9462 -2.4924 -2.4758 -2.0269 -1.9983 -0.8947 -0.8928 -0.3749 -0.3387 -0.0905 -0.0031 0.0426 0.0483 0.9570 0.9686 1.1560 1.4082 1.6407 1.8506 2.3136 2.3222 4.0992 4.1611 4.6163 4.6570 9.4933 9.5184 9.8831 9.8934 k = 0.3341 0.4764-0.0000 ( 6192 PWs) bands (ev): -12.5326 -12.5321 -12.4096 -12.4089 -9.2309 -9.2301 -8.9355 -8.9345 -2.4824 -2.4625 -2.0120 -1.9795 -0.9304 -0.9289 -0.3949 -0.3632 -0.1017 -0.0245 0.0293 0.0410 0.9290 0.9434 1.1593 1.4229 1.6438 1.8665 2.3152 2.3225 4.0636 4.1335 4.5795 4.6262 9.4266 9.4522 9.9016 9.9117 k = 0.3418 0.4875-0.0000 ( 6190 PWs) bands (ev): -12.5345 -12.5340 -12.4052 -12.4045 -9.2310 -9.2301 -8.9233 -8.9222 -2.4718 -2.4490 -1.9954 -1.9594 -0.9650 -0.9639 -0.4142 -0.3867 -0.1145 -0.0456 0.0188 0.0342 0.9018 0.9179 1.1636 1.4345 1.6488 1.8815 2.3169 2.3229 4.0282 4.1060 4.5427 4.5954 9.3555 9.3813 9.9166 9.9265 k = 0.3496 0.4986-0.0000 ( 6184 PWs) bands (ev): -12.5367 -12.5361 -12.4009 -12.4002 -9.2314 -9.2305 -8.9107 -8.9095 -2.4605 -2.4353 -1.9772 -1.9383 -0.9985 -0.9977 -0.4325 -0.4089 -0.1283 -0.0657 0.0109 0.0280 0.8754 0.8926 1.1681 1.4424 1.6552 1.8950 2.3186 2.3232 3.9937 4.0792 4.5064 4.5650 9.2818 9.3078 9.9276 9.9369 k = 0.3574 0.5097-0.0000 ( 6180 PWs) bands (ev): -12.5391 -12.5386 -12.3967 -12.3960 -9.2321 -9.2312 -8.8978 -8.8965 -2.4487 -2.4215 -1.9578 -1.9164 -1.0307 -1.0302 -0.4497 -0.4295 -0.1425 -0.0845 0.0053 0.0224 0.8498 0.8676 1.1721 1.4460 1.6628 1.9066 2.3202 2.3236 3.9608 4.0538 4.4713 4.5355 9.2071 9.2331 9.9338 9.9423 k = 0.3651 0.5208-0.0000 ( 6196 PWs) bands (ev): -12.5418 -12.5412 -12.3927 -12.3921 -9.2331 -9.2322 -8.8847 -8.8835 -2.4365 -2.4077 -1.9374 -1.8942 -1.0616 -1.0612 -0.4656 -0.4483 -0.1564 -0.1018 0.0015 0.0176 0.8251 0.8431 1.1749 1.4450 1.6709 1.9156 2.3218 2.3238 3.9304 4.0303 4.4378 4.5074 9.1326 9.1585 9.9350 9.9424 k = 0.3729 0.5318-0.0000 ( 6188 PWs) bands (ev): -12.5445 -12.5439 -12.3889 -12.3883 -9.2342 -9.2333 -8.8717 -8.8704 -2.4239 -2.3940 -1.9164 -1.8720 -1.0910 -1.0908 -0.4801 -0.4652 -0.1694 -0.1173 -0.0007 0.0137 0.8013 0.8192 1.1759 1.4392 1.6792 1.9218 2.3231 2.3240 3.9029 4.0092 4.4065 4.4811 9.0597 9.0853 9.9306 9.9365 k = 0.3729 0.5318-0.0000 ( 6188 PWs) bands (ev): -12.5445 -12.5439 -12.3889 -12.3883 -9.2342 -9.2333 -8.8717 -8.8704 -2.4239 -2.3940 -1.9164 -1.8720 -1.0910 -1.0908 -0.4801 -0.4652 -0.1694 -0.1173 -0.0007 0.0137 0.8013 0.8192 1.1759 1.4392 1.6792 1.9218 2.3231 2.3240 3.9029 4.0092 4.4065 4.4811 9.0597 9.0853 9.9306 9.9365 k = 0.3596 0.5318-0.0000 ( 6198 PWs) bands (ev): -12.5430 -12.5425 -12.3911 -12.3905 -9.2337 -9.2328 -8.8791 -8.8778 -2.4312 -2.4019 -1.9283 -1.8845 -1.0737 -1.0730 -0.4728 -0.4565 -0.1612 -0.1073 -0.0001 0.0167 0.8147 0.8344 1.1759 1.4433 1.6748 1.9189 2.3218 2.3241 3.9182 4.0210 4.4241 4.4959 9.1017 9.1274 9.9315 9.9384 k = 0.3463 0.5318-0.0000 ( 6192 PWs) bands (ev): -12.5419 -12.5413 -12.3934 -12.3928 -9.2336 -9.2327 -8.8866 -8.8853 -2.4388 -2.4101 -1.9401 -1.8972 -1.0540 -1.0525 -0.4664 -0.4483 -0.1508 -0.0938 0.0003 0.0218 0.8290 0.8531 1.1758 1.4465 1.6712 1.9155 2.3196 2.3240 3.9348 4.0339 4.4429 4.5119 9.1464 9.1723 9.9248 9.9325 k = 0.3329 0.5318-0.0000 ( 6193 PWs) bands (ev): -12.5409 -12.5403 -12.3960 -12.3953 -9.2338 -9.2329 -8.8941 -8.8928 -2.4467 -2.4186 -1.9518 -1.9099 -1.0320 -1.0297 -0.4608 -0.4407 -0.1387 -0.0767 0.0009 0.0292 0.8443 0.8746 1.1756 1.4486 1.6684 1.9117 2.3169 2.3233 3.9527 4.0480 4.4627 4.5287 9.1936 9.2197 9.9088 9.9170 k = 0.3196 0.5318-0.0000 ( 6189 PWs) bands (ev): -12.5402 -12.5396 -12.3986 -12.3980 -9.2344 -9.2334 -8.9016 -8.9004 -2.4548 -2.4275 -1.9634 -1.9227 -1.0078 -1.0046 -0.4559 -0.4338 -0.1255 -0.0564 0.0022 0.0392 0.8606 0.8982 1.1753 1.4494 1.6668 1.9076 2.3136 2.3222 3.9716 4.0630 4.4834 4.5465 9.2432 9.2694 9.8813 9.8902 k = 0.3063 0.5318-0.0000 ( 6187 PWs) bands (ev): -12.5397 -12.5391 -12.4014 -12.4007 -9.2352 -9.2343 -8.9091 -8.9079 -2.4631 -2.4365 -1.9750 -1.9356 -0.9818 -0.9776 -0.4516 -0.4274 -0.1119 -0.0339 0.0048 0.0520 0.8779 0.9234 1.1749 1.4489 1.6667 1.9035 2.3097 2.3206 3.9915 4.0789 4.5049 4.5649 9.2950 9.3213 9.8408 9.8504 k = 0.2930 0.5318-0.0000 ( 6182 PWs) bands (ev): -12.5394 -12.5388 -12.4043 -12.4036 -9.2363 -9.2354 -8.9166 -8.9154 -2.4714 -2.4458 -1.9864 -1.9484 -0.9542 -0.9487 -0.4476 -0.4214 -0.0984 -0.0122 0.0118 0.0678 0.8959 0.9500 1.1744 1.4470 1.6681 1.8995 2.3053 2.3184 4.0123 4.0956 4.5269 4.5839 9.3487 9.3752 9.7870 9.7975 k = 0.2797 0.5318-0.0000 ( 6178 PWs) bands (ev): -12.5392 -12.5387 -12.4072 -12.4066 -9.2376 -9.2367 -8.9240 -8.9228 -2.4799 -2.4551 -1.9977 -1.9612 -0.9253 -0.9184 -0.4438 -0.4156 -0.0850 0.0002 0.0312 0.0868 0.9143 0.9776 1.1739 1.4438 1.6713 1.8958 2.3004 2.3157 4.0337 4.1130 4.5495 4.6034 9.4041 9.4308 9.7210 9.7323 k = 0.2664 0.5318-0.0000 ( 6183 PWs) bands (ev): -12.5393 -12.5387 -12.4102 -12.4096 -9.2391 -9.2382 -8.9312 -8.9301 -2.4884 -2.4646 -2.0088 -1.9740 -0.8955 -0.8869 -0.4400 -0.4098 -0.0720 0.0064 0.0596 0.1086 0.9328 1.0058 1.1732 1.4392 1.6765 1.8927 2.2950 2.3124 4.0556 4.1309 4.5723 4.6232 9.4602 9.4879 9.6449 9.6571 k = 0.2530 0.5318-0.0000 ( 6179 PWs) bands (ev): -12.5394 -12.5389 -12.4133 -12.4126 -9.2408 -9.2400 -8.9384 -8.9372 -2.4968 -2.4740 -2.0197 -1.9866 -0.8651 -0.8545 -0.4362 -0.4041 -0.0590 0.0120 0.0910 0.1330 0.9511 1.0342 1.1726 1.4334 1.6836 1.8903 2.2891 2.3086 4.0778 4.1492 4.5953 4.6432 9.5120 9.5459 9.5623 9.5785 k = 0.2397 0.5318-0.0000 ( 6171 PWs) bands (ev): -12.5397 -12.5392 -12.4163 -12.4157 -9.2427 -9.2418 -8.9453 -8.9442 -2.5052 -2.4835 -2.0304 -1.9991 -0.8344 -0.8216 -0.4321 -0.3983 -0.0456 0.0184 0.1237 0.1594 0.9688 1.0623 1.1719 1.4265 1.6927 1.8890 2.2827 2.3043 4.1002 4.1677 4.6182 4.6633 9.4679 9.4787 9.5856 9.6054 k = 0.2264 0.5318-0.0000 ( 6173 PWs) bands (ev): -12.5401 -12.5396 -12.4194 -12.4188 -9.2446 -9.2438 -8.9521 -8.9510 -2.5135 -2.4928 -2.0409 -2.0113 -0.8040 -0.7887 -0.4278 -0.3924 -0.0316 0.0259 0.1572 0.1874 0.9856 1.0897 1.1712 1.4186 1.7038 1.8891 2.2759 2.2994 4.1226 4.1863 4.6411 4.6832 9.3760 9.3871 9.6427 9.6646 k = 0.2131 0.5318-0.0000 ( 6175 PWs) bands (ev): -12.5406 -12.5401 -12.4224 -12.4218 -9.2466 -9.2459 -8.9586 -8.9576 -2.5216 -2.5020 -2.0510 -2.0232 -0.7742 -0.7562 -0.4232 -0.3863 -0.0166 0.0348 0.1907 0.2164 1.0014 1.1157 1.1709 1.4098 1.7167 1.8906 2.2686 2.2940 4.1448 4.2048 4.6637 4.7030 9.2819 9.2930 9.7017 9.7229 k = 0.1998 0.5318-0.0000 ( 6177 PWs) bands (ev): -12.5412 -12.5407 -12.4254 -12.4248 -9.2487 -9.2480 -8.9649 -8.9639 -2.5294 -2.5110 -2.0608 -2.0347 -0.7453 -0.7245 -0.4183 -0.3801 -0.0002 0.0454 0.2239 0.2459 1.0160 1.1388 1.1720 1.4004 1.7313 1.8938 2.2609 2.2881 4.1667 4.2231 4.6858 4.7223 9.1878 9.1988 9.7535 9.7552 k = 0.1864 0.5318-0.0000 ( 6181 PWs) bands (ev): -12.5418 -12.5413 -12.4282 -12.4277 -9.2508 -9.2501 -8.9709 -8.9700 -2.5370 -2.5197 -2.0702 -2.0459 -0.7177 -0.6942 -0.4130 -0.3739 0.0177 0.0578 0.2562 0.2755 1.0293 1.1541 1.1790 1.3904 1.7475 1.8989 2.2529 2.2818 4.1881 4.2409 4.7074 4.7411 9.0953 9.1062 9.6496 9.6614 k = 0.1731 0.5318-0.0000 ( 6179 PWs) bands (ev): -12.5425 -12.5420 -12.4310 -12.4305 -9.2530 -9.2523 -8.9766 -8.9757 -2.5443 -2.5281 -2.0791 -2.0566 -0.6917 -0.6657 -0.4073 -0.3677 0.0372 0.0722 0.2872 0.3048 1.0411 1.1582 1.1951 1.3800 1.7648 1.9059 2.2444 2.2751 4.2090 4.2582 4.7283 4.7593 9.0057 9.0163 9.5379 9.5480 k = 0.1598 0.5318-0.0000 ( 6172 PWs) bands (ev): -12.5432 -12.5427 -12.4337 -12.4332 -9.2550 -9.2544 -8.9819 -8.9811 -2.5511 -2.5362 -2.0875 -2.0668 -0.6676 -0.6394 -0.4013 -0.3617 0.0584 0.0888 0.3165 0.3334 1.0516 1.1579 1.2130 1.3695 1.7832 1.9147 2.2358 2.2681 4.2291 4.2747 4.7484 4.7768 8.9199 8.9303 9.4282 9.4367 k = 0.1465 0.5318-0.0000 ( 6169 PWs) bands (ev): -12.5439 -12.5434 -12.4362 -12.4357 -9.2570 -9.2564 -8.9869 -8.9862 -2.5576 -2.5438 -2.0954 -2.0764 -0.6454 -0.6157 -0.3949 -0.3560 0.0809 0.1076 0.3437 0.3607 1.0607 1.1563 1.2295 1.3588 1.8023 1.9252 2.2269 2.2608 4.2482 4.2904 4.7675 4.7933 8.8388 8.8490 9.3221 9.3293 k = 0.1332 0.5318-0.0000 ( 6161 PWs) bands (ev): -12.5446 -12.5442 -12.4386 -12.4381 -9.2590 -9.2584 -8.9916 -8.9909 -2.5635 -2.5510 -2.1026 -2.0855 -0.6254 -0.5948 -0.3883 -0.3507 0.1045 0.1286 0.3685 0.3864 1.0685 1.1542 1.2438 1.3483 1.8219 1.9369 2.2180 2.2534 4.2664 4.3050 4.7855 4.8088 8.7633 8.7731 9.2208 9.2270 k = 0.1199 0.5318-0.0000 ( 6168 PWs) bands (ev): -12.5452 -12.5449 -12.4408 -12.4404 -9.2608 -9.2603 -8.9958 -8.9952 -2.5690 -2.5577 -2.1093 -2.0939 -0.6073 -0.5768 -0.3815 -0.3458 0.1288 0.1516 0.3909 0.4098 1.0752 1.1517 1.2558 1.3381 1.8416 1.9494 2.2092 2.2460 4.2835 4.3185 4.8024 4.8232 8.6939 8.7033 9.1254 9.1308 k = 0.1065 0.5318-0.0000 ( 6161 PWs) bands (ev): -12.5458 -12.5455 -12.4428 -12.4424 -9.2625 -9.2620 -8.9997 -8.9991 -2.5739 -2.5639 -2.1152 -2.1016 -0.5913 -0.5618 -0.3748 -0.3416 0.1534 0.1759 0.4105 0.4306 1.0810 1.1488 1.2655 1.3285 1.8613 1.9621 2.2008 2.2385 4.2994 4.3308 4.8180 4.8363 8.6312 8.6402 9.0369 9.0417 k = 0.0932 0.5318-0.0000 ( 6167 PWs) bands (ev): -12.5464 -12.5461 -12.4446 -12.4442 -9.2640 -9.2636 -9.0031 -9.0026 -2.5783 -2.5695 -2.1205 -2.1086 -0.5772 -0.5495 -0.3681 -0.3380 0.1781 0.2008 0.4273 0.4485 1.0859 1.1457 1.2730 1.3197 1.8807 1.9742 2.1930 2.2311 4.3139 4.3416 4.8321 4.8480 8.5756 8.5840 8.9560 8.9603 k = 0.0799 0.5318-0.0000 ( 6163 PWs) bands (ev): -12.5469 -12.5467 -12.4462 -12.4459 -9.2654 -9.2650 -9.0061 -9.0056 -2.5821 -2.5745 -2.1250 -2.1148 -0.5649 -0.5398 -0.3617 -0.3352 0.2025 0.2253 0.4414 0.4630 1.0903 1.1422 1.2787 1.3119 1.8995 1.9849 2.1864 2.2239 4.3269 4.3509 4.8447 4.8583 8.5275 8.5352 8.8837 8.8876 k = 0.0666 0.5318-0.0000 ( 6163 PWs) bands (ev): -12.5474 -12.5472 -12.4475 -12.4473 -9.2665 -9.2662 -9.0086 -9.0082 -2.5852 -2.5789 -2.1287 -2.1202 -0.5543 -0.5325 -0.3558 -0.3332 0.2259 0.2483 0.4528 0.4741 1.0943 1.1384 1.2826 1.3052 1.9176 1.9934 2.1812 2.2168 4.3385 4.3587 4.8558 4.8670 8.4870 8.4939 8.8207 8.8242 k = 0.0533 0.5318-0.0000 ( 6163 PWs) bands (ev): -12.5478 -12.5476 -12.4486 -12.4484 -9.2675 -9.2673 -9.0107 -9.0104 -2.5877 -2.5826 -2.1317 -2.1249 -0.5454 -0.5273 -0.3503 -0.3320 0.2477 0.2686 0.4618 0.4818 1.0982 1.1342 1.2853 1.2998 1.9346 1.9990 2.1780 2.2098 4.3485 4.3647 4.8651 4.8741 8.4543 8.4602 8.7679 8.7709 k = 0.0400 0.5318-0.0000 ( 6162 PWs) bands (ev): -12.5480 -12.5479 -12.4495 -12.4494 -9.2683 -9.2681 -9.0123 -9.0121 -2.5895 -2.5857 -2.1338 -2.1287 -0.5379 -0.5240 -0.3455 -0.3316 0.2671 0.2850 0.4690 0.4861 1.1022 1.1296 1.2869 1.2957 1.9503 2.0012 2.1769 2.2031 4.3567 4.3690 4.8727 4.8794 8.4292 8.4339 8.7259 8.7284 k = 0.0266 0.5318-0.0000 ( 6166 PWs) bands (ev): -12.5483 -12.5482 -12.4501 -12.4500 -9.2688 -9.2687 -9.0135 -9.0133 -2.5906 -2.5881 -2.1351 -2.1317 -0.5320 -0.5225 -0.3413 -0.3320 0.2831 0.2964 0.4747 0.4875 1.1063 1.1249 1.2880 1.2928 1.9646 1.9999 2.1780 2.1967 4.3633 4.3715 4.8785 4.8830 8.4118 8.4151 8.6955 8.6973 k = 0.0133 0.5318-0.0000 ( 6170 PWs) bands (ev): -12.5484 -12.5483 -12.4505 -12.4505 -9.2691 -9.2691 -9.0142 -9.0141 -2.5910 -2.5897 -2.1355 -2.1338 -0.5274 -0.5227 -0.3378 -0.3332 0.2949 0.3020 0.4796 0.4864 1.1107 1.1201 1.2887 1.2908 1.9770 1.9951 2.1809 2.1906 4.3681 4.3722 4.8824 4.8847 8.4018 8.4035 8.6773 8.6782 k = 0.0000 0.5318-0.0000 ( 6170 PWs) bands (ev): -12.5484 -12.5484 -12.4506 -12.4506 -9.2692 -9.2692 -9.0144 -9.0144 -2.5907 -2.5907 -2.1351 -2.1351 -0.5243 -0.5243 -0.3351 -0.3351 0.3014 0.3014 0.4836 0.4836 1.1153 1.1153 1.2896 1.2896 1.9874 1.9874 2.1853 2.1853 4.3711 4.3711 4.8845 4.8845 8.3991 8.3991 8.6714 8.6714 k = 0.0000 0.5318-0.0000 ( 6170 PWs) bands (ev): -12.5484 -12.5484 -12.4506 -12.4506 -9.2692 -9.2692 -9.0144 -9.0144 -2.5907 -2.5907 -2.1351 -2.1351 -0.5243 -0.5243 -0.3351 -0.3351 0.3014 0.3014 0.4836 0.4836 1.1153 1.1153 1.2896 1.2896 1.9874 1.9874 2.1853 2.1853 4.3711 4.3711 4.8845 4.8845 8.3991 8.3991 8.6714 8.6714 k = 0.0000 0.5318 0.0133 ( 6172 PWs) bands (ev): -12.5482 -12.5482 -12.4508 -12.4508 -9.2688 -9.2688 -9.0149 -9.0149 -2.5892 -2.5884 -2.1345 -2.1338 -0.5312 -0.5266 -0.3415 -0.3374 0.2987 0.3018 0.4807 0.4830 1.1144 1.1274 1.2854 1.3022 1.9820 1.9966 2.1817 2.1910 4.3694 4.3703 4.8806 4.8822 8.4011 8.4018 8.6731 8.6735 k = 0.0000 0.5318 0.0266 ( 6168 PWs) bands (ev): -12.5477 -12.5477 -12.4514 -12.4514 -9.2674 -9.2674 -9.0164 -9.0164 -2.5839 -2.5824 -2.1322 -2.1306 -0.5469 -0.5379 -0.3562 -0.3482 0.2938 0.2999 0.4746 0.4792 1.1242 1.1502 1.2893 1.3228 1.9803 2.0096 2.1802 2.1989 4.3653 4.3672 4.8707 4.8738 8.4079 8.4092 8.6784 8.6792 k = 0.0000 0.5318 0.0398 ( 6164 PWs) bands (ev): -12.5468 -12.5468 -12.4524 -12.4523 -9.2651 -9.2651 -9.0189 -9.0189 -2.5750 -2.5726 -2.1280 -2.1257 -0.5706 -0.5578 -0.3788 -0.3672 0.2876 0.2965 0.4661 0.4727 1.1433 1.1819 1.3004 1.3504 1.9825 2.0266 2.1809 2.2090 4.3590 4.3618 4.8548 4.8595 8.4193 8.4213 8.6872 8.6884 k = 0.0000 0.5318 0.0531 ( 6168 PWs) bands (ev): -12.5456 -12.5455 -12.4537 -12.4536 -9.2619 -9.2619 -9.0225 -9.0224 -2.5623 -2.5592 -2.1223 -2.1192 -0.6015 -0.5855 -0.4083 -0.3939 0.2808 0.2922 0.4557 0.4641 1.1696 1.2206 1.3172 1.3836 1.9885 2.0476 2.1839 2.2215 4.3506 4.3543 4.8333 4.8394 8.4353 8.4379 8.6996 8.7011 k = 0.0000 0.5318 0.0664 ( 6168 PWs) bands (ev): -12.5440 -12.5440 -12.4554 -12.4553 -9.2578 -9.2578 -9.0269 -9.0269 -2.5462 -2.5423 -2.1153 -2.1114 -0.6382 -0.6198 -0.4439 -0.4273 0.2745 0.2877 0.4444 0.4543 1.2009 1.2639 1.3383 1.4206 1.9986 2.0724 2.1894 2.2364 4.3403 4.3449 4.8065 4.8140 8.4557 8.4589 8.7152 8.7170 k = 0.0000 0.5318 0.0797 ( 6166 PWs) bands (ev): -12.5421 -12.5421 -12.4575 -12.4574 -9.2529 -9.2529 -9.0323 -9.0323 -2.5266 -2.5220 -2.1072 -2.1025 -0.6794 -0.6593 -0.4845 -0.4664 0.2691 0.2839 0.4327 0.4436 1.2351 1.3096 1.3619 1.4595 2.0128 2.1010 2.1975 2.2540 4.3285 4.3340 4.7748 4.7837 8.4803 8.4840 8.7338 8.7359 k = 0.0000 0.5318 0.0930 ( 6162 PWs) bands (ev): -12.5399 -12.5398 -12.4598 -12.4597 -9.2472 -9.2471 -9.0386 -9.0385 -2.5038 -2.4984 -2.0985 -2.0929 -0.7235 -0.7024 -0.5290 -0.5100 0.2652 0.2809 0.4208 0.4326 1.2703 1.3556 1.3865 1.4984 2.0314 2.1330 2.2084 2.2741 4.3157 4.3220 4.7389 4.7490 8.5090 8.5131 8.7551 8.7575 k = 0.0000 0.5318 0.1063 ( 6160 PWs) bands (ev): -12.5374 -12.5373 -12.4625 -12.4624 -9.2407 -9.2406 -9.0456 -9.0456 -2.4780 -2.4719 -2.0896 -2.0832 -0.7690 -0.7475 -0.5764 -0.5569 0.2628 0.2791 0.4091 0.4215 1.3049 1.4003 1.4108 1.5355 2.0543 2.1681 2.2220 2.2965 4.3022 4.3093 4.6994 4.7105 8.5413 8.5459 8.7786 8.7812 k = 0.0000 0.5318 0.1195 ( 6160 PWs) bands (ev): -12.5346 -12.5345 -12.4655 -12.4654 -9.2334 -9.2334 -9.0534 -9.0533 -2.4495 -2.4426 -2.0813 -2.0740 -0.8143 -0.7929 -0.6255 -0.6059 0.2620 0.2786 0.3976 0.4104 1.3380 1.4338 1.4425 1.5692 2.0815 2.2054 2.2382 2.3209 4.2887 4.2966 4.6569 4.6690 8.5769 8.5819 8.8038 8.8065 k = 0.0000 0.5318 0.1328 ( 6156 PWs) bands (ev): -12.5316 -12.5315 -12.4688 -12.4686 -9.2255 -9.2255 -9.0619 -9.0618 -2.4186 -2.4109 -2.0741 -2.0660 -0.8578 -0.8368 -0.6754 -0.6559 0.2627 0.2793 0.3864 0.3994 1.3686 1.4545 1.4812 1.5984 2.1125 2.2441 2.2564 2.3466 4.2760 4.2845 4.6124 4.6252 8.6155 8.6206 8.8300 8.8328 k = 0.0000 0.5318 0.1461 ( 6160 PWs) bands (ev): -12.5283 -12.5281 -12.4722 -12.4721 -9.2169 -9.2169 -9.0710 -9.0709 -2.3857 -2.3773 -2.0689 -2.0600 -0.8979 -0.8775 -0.7250 -0.7059 0.2648 0.2813 0.3754 0.3887 1.3964 1.4726 1.5160 1.6224 2.1463 2.2758 2.2831 2.3729 4.2647 4.2739 4.5666 4.5801 8.6563 8.6617 8.8562 8.8591 k = 0.0000 0.5318 0.1594 ( 6158 PWs) bands (ev): -12.5248 -12.5246 -12.4759 -12.4758 -9.2078 -9.2078 -9.0806 -9.0805 -2.3513 -2.3421 -2.0666 -2.0568 -0.9332 -0.9136 -0.7733 -0.7547 0.2681 0.2844 0.3648 0.3781 1.4211 1.4874 1.5468 1.6410 2.1816 2.2953 2.3214 2.3985 4.2558 4.2656 4.5206 4.5345 8.6988 8.7042 8.8813 8.8842 k = 0.0000 0.5318 0.1727 ( 6152 PWs) bands (ev): -12.5211 -12.5209 -12.4798 -12.4796 -9.1982 -9.1982 -9.0907 -9.0906 -2.3157 -2.3059 -2.0681 -2.0575 -0.9623 -0.9434 -0.8195 -0.8014 0.2726 0.2885 0.3544 0.3678 1.4428 1.4989 1.5737 1.6542 2.2169 2.3136 2.3577 2.4222 4.2500 4.2605 4.4754 4.4896 8.7419 8.7473 8.9039 8.9068 k = 0.0000 0.5318 0.1859 ( 6152 PWs) bands (ev): -12.5172 -12.5170 -12.4838 -12.4836 -9.1881 -9.1881 -9.1012 -9.1011 -2.2798 -2.2693 -2.0740 -2.0628 -0.9838 -0.9658 -0.8626 -0.8450 0.2780 0.2936 0.3443 0.3578 1.4615 1.5071 1.5968 1.6626 2.2506 2.3292 2.3908 2.4427 4.2484 4.2595 4.4319 4.4462 8.7846 8.7899 8.9222 8.9252 k = 0.0000 0.5318 0.1992 ( 6154 PWs) bands (ev): -12.5132 -12.5130 -12.4879 -12.4877 -9.1777 -9.1777 -9.1119 -9.1118 -2.2442 -2.2332 -2.0849 -2.0732 -0.9971 -0.9797 -0.9015 -0.8844 0.2843 0.2995 0.3345 0.3482 1.4773 1.5119 1.6164 1.6665 2.2811 2.3408 2.4195 2.4588 4.2517 4.2633 4.3914 4.4055 8.8254 8.8305 8.9343 8.9374 k = 0.0000 0.5318 0.2125 ( 6148 PWs) bands (ev): -12.5091 -12.5089 -12.4921 -12.4919 -9.1670 -9.1669 -9.1228 -9.1228 -2.2098 -2.1982 -2.1010 -2.0890 -1.0015 -0.9847 -0.9355 -0.9187 0.2913 0.3062 0.3250 0.3388 1.4902 1.5135 1.6327 1.6665 2.3069 2.3471 2.4428 2.4692 4.2605 4.2727 4.3546 4.3686 8.8626 8.8674 8.9384 8.9417 k = 0.0000 0.5318 0.2258 ( 6144 PWs) bands (ev): -12.5049 -12.5047 -12.4963 -12.4962 -9.1561 -9.1560 -9.1339 -9.1338 -2.1773 -2.1654 -2.1221 -2.1100 -0.9971 -0.9806 -0.9633 -0.9468 0.2990 0.3135 0.3159 0.3299 1.5004 1.5121 1.6459 1.6628 2.3269 2.3471 2.4598 2.4731 4.2752 4.2879 4.3226 4.3362 8.8942 8.8986 8.9332 8.9368 k = 0.0000 0.5318 0.2391 ( 6156 PWs) bands (ev): -12.5006 -12.5006 -12.5004 -12.5004 -9.1450 -9.1450 -9.1450 -9.1450 -2.1478 -2.1478 -2.1357 -2.1357 -0.9841 -0.9841 -0.9677 -0.9677 0.3072 0.3072 0.3214 0.3214 1.5076 1.5076 1.6559 1.6559 2.3404 2.3404 2.4700 2.4700 4.2959 4.2959 4.3091 4.3091 8.9183 8.9183 8.9222 8.9222 k = 0.0000 0.5318 0.2391 ( 6156 PWs) bands (ev): -12.5006 -12.5006 -12.5004 -12.5004 -9.1450 -9.1450 -9.1450 -9.1450 -2.1478 -2.1478 -2.1357 -2.1357 -0.9841 -0.9841 -0.9677 -0.9677 0.3072 0.3072 0.3214 0.3214 1.5076 1.5076 1.6559 1.6559 2.3404 2.3404 2.4700 2.4700 4.2959 4.2959 4.3091 4.3091 8.9183 8.9183 8.9222 8.9222 k = 0.0133 0.5318 0.2391 ( 6156 PWs) bands (ev): -12.5005 -12.5005 -12.5004 -12.5004 -9.1448 -9.1448 -9.1448 -9.1448 -2.1477 -2.1477 -2.1356 -2.1356 -0.9835 -0.9835 -0.9671 -0.9671 0.3045 0.3045 0.3188 0.3188 1.5077 1.5077 1.6563 1.6563 2.3393 2.3393 2.4693 2.4693 4.2958 4.2958 4.3091 4.3091 8.9199 8.9199 8.9254 8.9254 k = 0.0266 0.5318 0.2391 ( 6156 PWs) bands (ev): -12.5003 -12.5003 -12.5001 -12.5001 -9.1443 -9.1443 -9.1442 -9.1442 -2.1475 -2.1475 -2.1354 -2.1354 -0.9817 -0.9817 -0.9652 -0.9652 0.2964 0.2964 0.3108 0.3108 1.5078 1.5078 1.6573 1.6573 2.3360 2.3360 2.4671 2.4671 4.2956 4.2956 4.3090 4.3090 8.9256 8.9256 8.9342 8.9342 k = 0.0400 0.5318 0.2391 ( 6156 PWs) bands (ev): -12.4998 -12.4998 -12.4997 -12.4997 -9.1434 -9.1434 -9.1433 -9.1433 -2.1471 -2.1471 -2.1350 -2.1350 -0.9786 -0.9786 -0.9620 -0.9620 0.2831 0.2831 0.2978 0.2978 1.5078 1.5078 1.6589 1.6589 2.3305 2.3305 2.4634 2.4634 4.2951 4.2951 4.3088 4.3088 8.9362 8.9362 8.9480 8.9480 k = 0.0533 0.5318 0.2391 ( 6154 PWs) bands (ev): -12.4993 -12.4993 -12.4991 -12.4991 -9.1422 -9.1422 -9.1420 -9.1420 -2.1466 -2.1466 -2.1344 -2.1344 -0.9743 -0.9743 -0.9576 -0.9576 0.2649 0.2649 0.2799 0.2799 1.5078 1.5078 1.6609 1.6609 2.3228 2.3228 2.4582 2.4582 4.2945 4.2945 4.3086 4.3086 8.9520 8.9520 8.9669 8.9669 k = 0.0666 0.5318 0.2391 ( 6152 PWs) bands (ev): -12.4985 -12.4985 -12.4983 -12.4983 -9.1406 -9.1406 -9.1404 -9.1404 -2.1459 -2.1459 -2.1337 -2.1337 -0.9688 -0.9688 -0.9520 -0.9520 0.2422 0.2422 0.2575 0.2575 1.5076 1.5076 1.6629 1.6629 2.3132 2.3132 2.4514 2.4514 4.2938 4.2938 4.3082 4.3082 8.9733 8.9733 8.9909 8.9909 k = 0.0799 0.5318 0.2391 ( 6152 PWs) bands (ev): -12.4976 -12.4976 -12.4974 -12.4974 -9.1386 -9.1386 -9.1385 -9.1385 -2.1450 -2.1450 -2.1328 -2.1328 -0.9623 -0.9623 -0.9452 -0.9452 0.2154 0.2154 0.2311 0.2311 1.5071 1.5071 1.6649 1.6649 2.3016 2.3016 2.4429 2.4429 4.2929 4.2929 4.3078 4.3078 9.0002 9.0002 9.0203 9.0203 k = 0.0932 0.5318 0.2391 ( 6152 PWs) bands (ev): -12.4966 -12.4966 -12.4964 -12.4964 -9.1364 -9.1364 -9.1362 -9.1362 -2.1441 -2.1441 -2.1319 -2.1319 -0.9546 -0.9546 -0.9373 -0.9373 0.1850 0.1850 0.2012 0.2012 1.5061 1.5061 1.6665 1.6665 2.2883 2.2883 2.4328 2.4328 4.2920 4.2920 4.3072 4.3072 9.0329 9.0329 9.0550 9.0550 k = 0.1065 0.5318 0.2391 ( 6162 PWs) bands (ev): -12.4954 -12.4954 -12.4952 -12.4952 -9.1338 -9.1338 -9.1337 -9.1337 -2.1430 -2.1430 -2.1308 -2.1308 -0.9459 -0.9459 -0.9284 -0.9284 0.1515 0.1515 0.1682 0.1682 1.5047 1.5047 1.6674 1.6674 2.2733 2.2733 2.4209 2.4209 4.2909 4.2909 4.3065 4.3065 9.0714 9.0714 9.0952 9.0952 k = 0.1199 0.5318 0.2391 ( 6164 PWs) bands (ev): -12.4941 -12.4941 -12.4939 -12.4939 -9.1310 -9.1310 -9.1308 -9.1308 -2.1417 -2.1417 -2.1296 -2.1296 -0.9362 -0.9362 -0.9184 -0.9184 0.1156 0.1156 0.1327 0.1327 1.5027 1.5027 1.6675 1.6675 2.2568 2.2568 2.4073 2.4073 4.2897 4.2897 4.3057 4.3057 9.1156 9.1156 9.1407 9.1407 k = 0.1332 0.5318 0.2391 ( 6160 PWs) bands (ev): -12.4927 -12.4927 -12.4925 -12.4925 -9.1279 -9.1279 -9.1276 -9.1276 -2.1404 -2.1404 -2.1283 -2.1283 -0.9257 -0.9257 -0.9076 -0.9076 0.0777 0.0777 0.0953 0.0953 1.5000 1.5000 1.6665 1.6665 2.2390 2.2390 2.3920 2.3920 4.2884 4.2884 4.3046 4.3046 9.1654 9.1654 9.1913 9.1913 k = 0.1465 0.5318 0.2391 ( 6168 PWs) bands (ev): -12.4912 -12.4912 -12.4910 -12.4910 -9.1245 -9.1245 -9.1242 -9.1242 -2.1389 -2.1389 -2.1269 -2.1269 -0.9144 -0.9144 -0.8960 -0.8960 0.0384 0.0384 0.0565 0.0565 1.4966 1.4966 1.6642 1.6642 2.2201 2.2201 2.3750 2.3750 4.2869 4.2869 4.3034 4.3034 9.2203 9.2203 9.2467 9.2467 k = 0.1598 0.5318 0.2391 ( 6174 PWs) bands (ev): -12.4897 -12.4897 -12.4894 -12.4894 -9.1209 -9.1209 -9.1206 -9.1206 -2.1374 -2.1374 -2.1255 -2.1255 -0.9025 -0.9025 -0.8838 -0.8838 -0.0018 -0.0018 0.0169 0.0169 1.4926 1.4926 1.6605 1.6605 2.2002 2.2002 2.3563 2.3563 4.2852 4.2852 4.3019 4.3019 9.2799 9.2799 9.3065 9.3065 k = 0.1731 0.5318 0.2391 ( 6170 PWs) bands (ev): -12.4880 -12.4880 -12.4878 -12.4878 -9.1170 -9.1170 -9.1168 -9.1168 -2.1357 -2.1357 -2.1240 -2.1240 -0.8901 -0.8901 -0.8711 -0.8711 -0.0422 -0.0422 -0.0230 -0.0230 1.4880 1.4880 1.6553 1.6553 2.1797 2.1797 2.3360 2.3360 4.2834 4.2834 4.3001 4.3001 9.3437 9.3437 9.3702 9.3702 k = 0.1864 0.5318 0.2391 ( 6170 PWs) bands (ev): -12.4864 -12.4864 -12.4861 -12.4861 -9.1130 -9.1130 -9.1128 -9.1128 -2.1340 -2.1340 -2.1225 -2.1225 -0.8775 -0.8775 -0.8582 -0.8582 -0.0822 -0.0822 -0.0626 -0.0626 1.4827 1.4827 1.6486 1.6486 2.1586 2.1586 2.3142 2.3142 4.2812 4.2812 4.2981 4.2981 9.4110 9.4110 9.4370 9.4370 k = 0.1998 0.5318 0.2391 ( 6178 PWs) bands (ev): -12.4847 -12.4847 -12.4845 -12.4845 -9.1088 -9.1088 -9.1086 -9.1086 -2.1322 -2.1322 -2.1210 -2.1210 -0.8648 -0.8648 -0.8453 -0.8453 -0.1214 -0.1214 -0.1012 -0.1012 1.4770 1.4770 1.6402 1.6402 2.1373 2.1373 2.2910 2.2910 4.2788 4.2788 4.2956 4.2956 9.4808 9.4808 9.5060 9.5060 k = 0.2131 0.5318 0.2391 ( 6182 PWs) bands (ev): -12.4830 -12.4830 -12.4828 -12.4828 -9.1045 -9.1045 -9.1043 -9.1043 -2.1303 -2.1303 -2.1194 -2.1194 -0.8524 -0.8524 -0.8327 -0.8327 -0.1589 -0.1589 -0.1384 -0.1384 1.4708 1.4708 1.6303 1.6303 2.1160 2.1160 2.2665 2.2665 4.2761 4.2761 4.2928 4.2928 9.5522 9.5522 9.5763 9.5763 k = 0.2264 0.5318 0.2391 ( 6184 PWs) bands (ev): -12.4813 -12.4813 -12.4811 -12.4811 -9.1001 -9.1001 -9.0998 -9.0998 -2.1284 -2.1284 -2.1179 -2.1179 -0.8406 -0.8406 -0.8208 -0.8208 -0.1942 -0.1942 -0.1735 -0.1735 1.4642 1.4642 1.6186 1.6186 2.0949 2.0949 2.2410 2.2410 4.2730 4.2730 4.2895 4.2895 9.6241 9.6241 9.6467 9.6467 k = 0.2397 0.5318 0.2391 ( 6186 PWs) bands (ev): -12.4796 -12.4796 -12.4794 -12.4794 -9.0956 -9.0956 -9.0953 -9.0953 -2.1264 -2.1264 -2.1164 -2.1164 -0.8298 -0.8298 -0.8102 -0.8102 -0.2265 -0.2265 -0.2057 -0.2057 1.4575 1.4575 1.6054 1.6054 2.0741 2.0741 2.2143 2.2143 4.2694 4.2694 4.2857 4.2857 9.6949 9.6949 9.7156 9.7156 k = 0.2530 0.5318 0.2391 ( 6180 PWs) bands (ev): -12.4780 -12.4780 -12.4779 -12.4779 -9.0911 -9.0911 -9.0908 -9.0908 -2.1243 -2.1243 -2.1149 -2.1149 -0.8204 -0.8204 -0.8013 -0.8013 -0.2551 -0.2551 -0.2345 -0.2345 1.4506 1.4506 1.5905 1.5905 2.0541 2.0541 2.1869 2.1869 4.2655 4.2655 4.2814 4.2814 9.7626 9.7626 9.7809 9.7809 k = 0.2664 0.5318 0.2391 ( 6178 PWs) bands (ev): -12.4765 -12.4765 -12.4763 -12.4763 -9.0865 -9.0865 -9.0863 -9.0863 -2.1222 -2.1222 -2.1134 -2.1134 -0.8130 -0.8130 -0.7946 -0.7946 -0.2792 -0.2792 -0.2592 -0.2592 1.4437 1.4437 1.5741 1.5741 2.0348 2.0348 2.1587 2.1587 4.2610 4.2610 4.2766 4.2766 9.8241 9.8241 9.8393 9.8393 k = 0.2797 0.5318 0.2391 ( 6174 PWs) bands (ev): -12.4751 -12.4751 -12.4749 -12.4749 -9.0820 -9.0820 -9.0817 -9.0817 -2.1200 -2.1200 -2.1120 -2.1120 -0.8079 -0.8079 -0.7907 -0.7907 -0.2982 -0.2982 -0.2791 -0.2791 1.4369 1.4369 1.5563 1.5563 2.0167 2.0167 2.1301 2.1301 4.2560 4.2560 4.2712 4.2712 9.8732 9.8732 9.8856 9.8856 k = 0.2930 0.5318 0.2391 ( 6176 PWs) bands (ev): -12.4738 -12.4738 -12.4736 -12.4736 -9.0775 -9.0775 -9.0772 -9.0772 -2.1178 -2.1178 -2.1106 -2.1106 -0.8054 -0.8054 -0.7900 -0.7900 -0.3114 -0.3114 -0.2937 -0.2937 1.4303 1.4303 1.5371 1.5371 1.9997 1.9997 2.1010 2.1010 4.2505 4.2505 4.2652 4.2652 9.8987 9.8987 9.9127 9.9127 k = 0.3063 0.5318 0.2391 ( 6178 PWs) bands (ev): -12.4726 -12.4726 -12.4725 -12.4725 -9.0731 -9.0731 -9.0728 -9.0728 -2.1156 -2.1156 -2.1093 -2.1093 -0.8058 -0.8058 -0.7925 -0.7925 -0.3187 -0.3187 -0.3028 -0.3028 1.4240 1.4240 1.5166 1.5166 1.9840 1.9840 2.0718 2.0718 4.2444 4.2444 4.2587 4.2587 9.8952 9.8952 9.9139 9.9139 k = 0.3196 0.5318 0.2391 ( 6180 PWs) bands (ev): -12.4716 -12.4716 -12.4715 -12.4715 -9.0688 -9.0688 -9.0685 -9.0685 -2.1133 -2.1133 -2.1080 -2.1080 -0.8089 -0.8089 -0.7981 -0.7981 -0.3201 -0.3201 -0.3062 -0.3062 1.4179 1.4179 1.4950 1.4950 1.9698 1.9698 2.0425 2.0425 4.2377 4.2377 4.2516 4.2516 9.8728 9.8728 9.8939 9.8939 k = 0.3329 0.5318 0.2391 ( 6178 PWs) bands (ev): -12.4707 -12.4707 -12.4707 -12.4707 -9.0646 -9.0646 -9.0643 -9.0643 -2.1109 -2.1109 -2.1068 -2.1068 -0.8144 -0.8144 -0.8063 -0.8063 -0.3161 -0.3161 -0.3042 -0.3042 1.4122 1.4122 1.4725 1.4725 1.9572 1.9572 2.0134 2.0134 4.2305 4.2305 4.2440 4.2440 9.8424 9.8424 9.8643 9.8643 k = 0.3463 0.5318 0.2391 ( 6182 PWs) bands (ev): -12.4701 -12.4701 -12.4700 -12.4700 -9.0606 -9.0606 -9.0603 -9.0603 -2.1085 -2.1085 -2.1056 -2.1056 -0.8218 -0.8218 -0.8163 -0.8163 -0.3075 -0.3075 -0.2971 -0.2971 1.4067 1.4067 1.4493 1.4493 1.9462 1.9462 1.9847 1.9847 4.2227 4.2227 4.2358 4.2358 9.8097 9.8097 9.8319 9.8319 k = 0.3596 0.5318 0.2391 ( 6182 PWs) bands (ev): -12.4696 -12.4696 -12.4696 -12.4696 -9.0567 -9.0567 -9.0565 -9.0565 -2.1061 -2.1061 -2.1044 -2.1044 -0.8304 -0.8304 -0.8273 -0.8273 -0.2949 -0.2949 -0.2856 -0.2856 1.4009 1.4009 1.4259 1.4259 1.9368 1.9368 1.9566 1.9566 4.2144 4.2144 4.2273 4.2273 9.7776 9.7776 9.7998 9.7998 k = 0.3729 0.5318 0.2391 ( 6184 PWs) bands (ev): -12.4694 -12.4694 -12.4694 -12.4694 -9.0531 -9.0531 -9.0529 -9.0529 -2.1037 -2.1037 -2.1031 -2.1031 -0.8400 -0.8400 -0.8381 -0.8381 -0.2792 -0.2792 -0.2702 -0.2702 1.3915 1.3915 1.4061 1.4061 1.9287 1.9287 1.9297 1.9297 4.2056 4.2056 4.2184 4.2184 9.7471 9.7471 9.7693 9.7693 k = 0.3729 0.5318 0.2391 ( 6184 PWs) bands (ev): -12.4694 -12.4694 -12.4694 -12.4694 -9.0531 -9.0531 -9.0529 -9.0529 -2.1037 -2.1037 -2.1031 -2.1031 -0.8400 -0.8400 -0.8381 -0.8381 -0.2792 -0.2792 -0.2702 -0.2702 1.3915 1.3915 1.4061 1.4061 1.9287 1.9287 1.9297 1.9297 4.2056 4.2056 4.2184 4.2184 9.7471 9.7471 9.7693 9.7693 k = 0.3651 0.5208 0.2391 ( 6178 PWs) bands (ev): -12.4697 -12.4697 -12.4697 -12.4697 -9.0594 -9.0594 -9.0591 -9.0591 -2.1070 -2.1070 -2.1059 -2.1059 -0.8223 -0.8223 -0.8206 -0.8206 -0.3078 -0.3078 -0.2990 -0.2990 1.4176 1.4176 1.4312 1.4312 1.9591 1.9591 1.9606 1.9606 4.2206 4.2206 4.2333 4.2333 9.8021 9.8021 9.8243 9.8243 k = 0.3574 0.5097 0.2391 ( 6182 PWs) bands (ev): -12.4701 -12.4701 -12.4701 -12.4701 -9.0657 -9.0657 -9.0654 -9.0654 -2.1098 -2.1098 -2.1083 -2.1083 -0.8058 -0.8058 -0.8043 -0.8043 -0.3328 -0.3328 -0.3241 -0.3241 1.4428 1.4428 1.4554 1.4554 1.9910 1.9910 1.9929 1.9929 4.2333 4.2333 4.2457 4.2457 9.8629 9.8629 9.8851 9.8851 k = 0.3496 0.4986 0.2391 ( 6178 PWs) bands (ev): -12.4707 -12.4707 -12.4707 -12.4707 -9.0720 -9.0720 -9.0718 -9.0718 -2.1121 -2.1121 -2.1102 -2.1102 -0.7911 -0.7911 -0.7899 -0.7899 -0.3529 -0.3529 -0.3445 -0.3445 1.4671 1.4671 1.4787 1.4787 2.0240 2.0240 2.0263 2.0263 4.2437 4.2437 4.2558 4.2558 9.9294 9.9294 9.9517 9.9517 k = 0.3418 0.4875 0.2391 ( 6172 PWs) bands (ev): -12.4716 -12.4716 -12.4715 -12.4715 -9.0784 -9.0784 -9.0782 -9.0782 -2.1141 -2.1141 -2.1116 -2.1116 -0.7788 -0.7788 -0.7782 -0.7782 -0.3672 -0.3672 -0.3592 -0.3592 1.4904 1.4904 1.5009 1.5009 2.0576 2.0576 2.0603 2.0603 4.2520 4.2520 4.2637 4.2637 10.0009 10.0009 10.0231 10.0231 k = 0.3341 0.4764 0.2391 ( 6174 PWs) bands (ev): -12.4726 -12.4726 -12.4726 -12.4726 -9.0847 -9.0847 -9.0845 -9.0845 -2.1158 -2.1158 -2.1127 -2.1127 -0.7697 -0.7697 -0.7695 -0.7695 -0.3748 -0.3748 -0.3674 -0.3674 1.5127 1.5127 1.5223 1.5223 2.0916 2.0916 2.0944 2.0944 4.2583 4.2583 4.2695 4.2695 10.0760 10.0760 10.0980 10.0980 k = 0.3263 0.4654 0.2391 ( 6156 PWs) bands (ev): -12.4739 -12.4739 -12.4738 -12.4738 -9.0909 -9.0909 -9.0908 -9.0908 -2.1171 -2.1171 -2.1135 -2.1135 -0.7647 -0.7647 -0.7635 -0.7635 -0.3751 -0.3751 -0.3685 -0.3685 1.5340 1.5340 1.5426 1.5426 2.1252 2.1252 2.1282 2.1282 4.2630 4.2630 4.2736 4.2736 10.1517 10.1517 10.1703 10.1703 k = 0.3185 0.4543 0.2391 ( 6156 PWs) bands (ev): -12.4755 -12.4755 -12.4754 -12.4754 -9.0971 -9.0971 -9.0970 -9.0970 -2.1182 -2.1182 -2.1140 -2.1140 -0.7628 -0.7628 -0.7605 -0.7605 -0.3684 -0.3684 -0.3626 -0.3626 1.5544 1.5544 1.5620 1.5620 2.1581 2.1581 2.1611 2.1611 4.2664 4.2664 4.2763 4.2763 10.1983 10.1983 10.2002 10.2002 k = 0.3107 0.4432 0.2391 ( 6160 PWs) bands (ev): -12.4773 -12.4773 -12.4772 -12.4772 -9.1031 -9.1031 -9.1030 -9.1030 -2.1192 -2.1192 -2.1143 -2.1143 -0.7633 -0.7633 -0.7598 -0.7598 -0.3550 -0.3550 -0.3500 -0.3500 1.5737 1.5737 1.5805 1.5805 2.1897 2.1897 2.1925 2.1925 4.2689 4.2689 4.2780 4.2780 10.1969 10.1969 10.1983 10.1983 k = 0.3030 0.4321 0.2391 ( 6164 PWs) bands (ev): -12.4795 -12.4795 -12.4793 -12.4793 -9.1089 -9.1089 -9.1089 -9.1089 -2.1200 -2.1200 -2.1145 -2.1145 -0.7651 -0.7651 -0.7605 -0.7605 -0.3359 -0.3359 -0.3316 -0.3316 1.5922 1.5922 1.5981 1.5981 2.2194 2.2194 2.2220 2.2220 4.2708 4.2708 4.2790 4.2790 10.1928 10.1928 10.1946 10.1946 k = 0.2952 0.4210 0.2391 ( 6160 PWs) bands (ev): -12.4819 -12.4819 -12.4817 -12.4817 -9.1146 -9.1146 -9.1146 -9.1146 -2.1208 -2.1208 -2.1146 -2.1146 -0.7670 -0.7670 -0.7614 -0.7614 -0.3119 -0.3119 -0.3084 -0.3084 1.6097 1.6097 1.6148 1.6148 2.2468 2.2468 2.2492 2.2492 4.2727 4.2727 4.2799 4.2799 10.1897 10.1897 10.1916 10.1916 k = 0.2874 0.4100 0.2391 ( 6176 PWs) bands (ev): -12.4846 -12.4846 -12.4844 -12.4844 -9.1200 -9.1200 -9.1200 -9.1200 -2.1217 -2.1217 -2.1148 -2.1148 -0.7681 -0.7681 -0.7616 -0.7616 -0.2842 -0.2842 -0.2812 -0.2812 1.6264 1.6264 1.6307 1.6307 2.2715 2.2715 2.2734 2.2734 4.2749 4.2749 4.2811 4.2811 10.1880 10.1880 10.1899 10.1899 k = 0.2797 0.3989 0.2391 ( 6180 PWs) bands (ev): -12.4876 -12.4876 -12.4873 -12.4873 -9.1253 -9.1253 -9.1252 -9.1252 -2.1226 -2.1226 -2.1151 -2.1151 -0.7676 -0.7676 -0.7602 -0.7602 -0.2533 -0.2533 -0.2509 -0.2509 1.6422 1.6422 1.6457 1.6457 2.2930 2.2930 2.2945 2.2945 4.2777 4.2777 4.2828 4.2828 10.1879 10.1879 10.1893 10.1893 k = 0.2719 0.3878 0.2391 ( 6172 PWs) bands (ev): -12.4909 -12.4909 -12.4906 -12.4906 -9.1302 -9.1302 -9.1301 -9.1301 -2.1236 -2.1236 -2.1155 -2.1155 -0.7646 -0.7646 -0.7565 -0.7565 -0.2199 -0.2199 -0.2179 -0.2179 1.6571 1.6571 1.6598 1.6598 2.3111 2.3111 2.3120 2.3120 4.2816 4.2816 4.2855 4.2855 10.1886 10.1886 10.1889 10.1889 k = 0.2641 0.3767 0.2391 ( 6168 PWs) bands (ev): -12.4945 -12.4945 -12.4942 -12.4942 -9.1349 -9.1349 -9.1347 -9.1347 -2.1246 -2.1246 -2.1160 -2.1160 -0.7588 -0.7588 -0.7500 -0.7500 -0.1846 -0.1846 -0.1830 -0.1830 1.6711 1.6711 1.6730 1.6730 2.3254 2.3254 2.3258 2.3258 4.2867 4.2867 4.2894 4.2894 10.1825 10.1825 10.1883 10.1883 k = 0.2564 0.3656 0.2391 ( 6164 PWs) bands (ev): -12.4984 -12.4984 -12.4980 -12.4980 -9.1392 -9.1392 -9.1391 -9.1391 -2.1258 -2.1258 -2.1166 -2.1166 -0.7498 -0.7498 -0.7405 -0.7405 -0.1477 -0.1477 -0.1464 -0.1464 1.6841 1.6841 1.6851 1.6851 2.3359 2.3359 2.3360 2.3360 4.2933 4.2933 4.2946 4.2946 10.1464 10.1464 10.1596 10.1596 k = 0.2486 0.3546 0.2391 ( 6168 PWs) bands (ev): -12.5026 -12.5026 -12.5022 -12.5022 -9.1433 -9.1433 -9.1431 -9.1431 -2.1270 -2.1270 -2.1173 -2.1173 -0.7375 -0.7375 -0.7277 -0.7277 -0.1096 -0.1096 -0.1085 -0.1085 1.6960 1.6960 1.6960 1.6960 2.3422 2.3422 2.3427 2.3427 4.3013 4.3013 4.3013 4.3013 10.0741 10.0741 10.0863 10.0863 k = 0.2408 0.3435 0.2391 ( 6168 PWs) bands (ev): -12.5070 -12.5070 -12.5066 -12.5066 -9.1471 -9.1471 -9.1468 -9.1468 -2.1282 -2.1282 -2.1180 -2.1180 -0.7217 -0.7217 -0.7116 -0.7116 -0.0705 -0.0705 -0.0697 -0.0697 1.7057 1.7057 1.7066 1.7066 2.3448 2.3448 2.3458 2.3458 4.3094 4.3094 4.3107 4.3107 9.9896 9.9896 10.0021 10.0021 k = 0.2331 0.3324 0.2391 ( 6168 PWs) bands (ev): -12.5117 -12.5117 -12.5113 -12.5113 -9.1505 -9.1505 -9.1502 -9.1502 -2.1292 -2.1292 -2.1187 -2.1187 -0.7023 -0.7023 -0.6920 -0.6920 -0.0308 -0.0308 -0.0301 -0.0301 1.7139 1.7139 1.7160 1.7160 2.3441 2.3441 2.3454 2.3454 4.3188 4.3188 4.3214 4.3214 9.9005 9.9005 9.9138 9.9138 k = 0.2253 0.3213 0.2391 ( 6172 PWs) bands (ev): -12.5166 -12.5166 -12.5162 -12.5162 -9.1537 -9.1537 -9.1533 -9.1533 -2.1301 -2.1301 -2.1193 -2.1193 -0.6795 -0.6795 -0.6690 -0.6690 0.0095 0.0095 0.0100 0.0100 1.7205 1.7205 1.7238 1.7238 2.3405 2.3405 2.3420 2.3420 4.3291 4.3291 4.3331 4.3331 9.8091 9.8091 9.8236 9.8236 k = 0.2175 0.3102 0.2391 ( 6180 PWs) bands (ev): -12.5218 -12.5218 -12.5213 -12.5213 -9.1565 -9.1565 -9.1561 -9.1561 -2.1307 -2.1307 -2.1197 -2.1197 -0.6533 -0.6533 -0.6427 -0.6427 0.0501 0.0501 0.0504 0.0504 1.7252 1.7252 1.7299 1.7299 2.3345 2.3345 2.3360 2.3360 4.3403 4.3403 4.3456 4.3456 9.7171 9.7171 9.7328 9.7328 k = 0.2098 0.2992 0.2391 ( 6172 PWs) bands (ev): -12.5271 -12.5271 -12.5266 -12.5266 -9.1590 -9.1590 -9.1586 -9.1586 -2.1309 -2.1309 -2.1197 -2.1197 -0.6238 -0.6238 -0.6134 -0.6134 0.0908 0.0908 0.0909 0.0909 1.7277 1.7277 1.7339 1.7339 2.3266 2.3266 2.3279 2.3279 4.3518 4.3518 4.3584 4.3584 9.6255 9.6255 9.6424 9.6424 k = 0.2020 0.2881 0.2391 ( 6168 PWs) bands (ev): -12.5326 -12.5326 -12.5321 -12.5321 -9.1612 -9.1612 -9.1608 -9.1608 -2.1307 -2.1307 -2.1193 -2.1193 -0.5914 -0.5914 -0.5810 -0.5810 0.1315 0.1315 0.1315 0.1315 1.7278 1.7278 1.7357 1.7357 2.3175 2.3175 2.3184 2.3184 4.3632 4.3632 4.3710 4.3710 9.5353 9.5353 9.5534 9.5534 k = 0.1942 0.2770 0.2391 ( 6170 PWs) bands (ev): -12.5383 -12.5383 -12.5378 -12.5378 -9.1631 -9.1631 -9.1627 -9.1627 -2.1299 -2.1299 -2.1184 -2.1184 -0.5561 -0.5561 -0.5460 -0.5460 0.1718 0.1718 0.1719 0.1719 1.7251 1.7251 1.7349 1.7349 2.3080 2.3080 2.3082 2.3082 4.3741 4.3741 4.3832 4.3832 9.4472 9.4472 9.4665 9.4665 k = 0.1864 0.2659 0.2391 ( 6166 PWs) bands (ev): -12.5441 -12.5441 -12.5436 -12.5436 -9.1648 -9.1648 -9.1643 -9.1643 -2.1284 -2.1284 -2.1170 -2.1170 -0.5182 -0.5182 -0.5085 -0.5085 0.2118 0.2118 0.2121 0.2121 1.7193 1.7193 1.7312 1.7312 2.2980 2.2980 2.2986 2.2986 4.3841 4.3841 4.3942 4.3942 9.3620 9.3620 9.3824 9.3824 k = 0.1787 0.2548 0.2391 ( 6160 PWs) bands (ev): -12.5500 -12.5500 -12.5494 -12.5494 -9.1662 -9.1662 -9.1657 -9.1657 -2.1262 -2.1262 -2.1149 -2.1149 -0.4781 -0.4781 -0.4687 -0.4687 0.2513 0.2513 0.2517 0.2517 1.7103 1.7103 1.7244 1.7244 2.2885 2.2885 2.2901 2.2901 4.3926 4.3926 4.4038 4.4038 9.2803 9.2803 9.3017 9.3017 k = 0.1709 0.2438 0.2391 ( 6168 PWs) bands (ev): -12.5559 -12.5559 -12.5554 -12.5554 -9.1674 -9.1674 -9.1668 -9.1668 -2.1233 -2.1233 -2.1120 -2.1120 -0.4359 -0.4359 -0.4270 -0.4270 0.2901 0.2901 0.2908 0.2908 1.6979 1.6979 1.7143 1.7143 2.2802 2.2802 2.2829 2.2829 4.3993 4.3993 4.4115 4.4115 9.2026 9.2026 9.2250 9.2250 k = 0.1631 0.2327 0.2391 ( 6170 PWs) bands (ev): -12.5619 -12.5619 -12.5614 -12.5614 -9.1683 -9.1683 -9.1678 -9.1678 -2.1196 -2.1196 -2.1085 -2.1085 -0.3919 -0.3919 -0.3837 -0.3837 0.3283 0.3283 0.3291 0.3291 1.6822 1.6822 1.7009 1.7009 2.2736 2.2736 2.2775 2.2775 4.4038 4.4038 4.4169 4.4169 9.1294 9.1294 9.1527 9.1527 k = 0.1554 0.2216 0.2391 ( 6166 PWs) bands (ev): -12.5679 -12.5679 -12.5673 -12.5673 -9.1690 -9.1690 -9.1685 -9.1685 -2.1151 -2.1151 -2.1042 -2.1042 -0.3466 -0.3466 -0.3390 -0.3390 0.3655 0.3655 0.3666 0.3666 1.6633 1.6633 1.6842 1.6842 2.2690 2.2690 2.2740 2.2740 4.4057 4.4057 4.4196 4.4196 9.0611 9.0611 9.0853 9.0853 k = 0.1476 0.2105 0.2391 ( 6160 PWs) bands (ev): -12.5738 -12.5738 -12.5733 -12.5733 -9.1696 -9.1696 -9.1690 -9.1690 -2.1098 -2.1098 -2.0991 -2.0991 -0.3002 -0.3002 -0.2933 -0.2933 0.4017 0.4017 0.4031 0.4031 1.6414 1.6414 1.6646 1.6646 2.2665 2.2665 2.2727 2.2727 4.4049 4.4049 4.4195 4.4195 8.9980 8.9980 9.0230 9.0230 k = 0.1398 0.1994 0.2391 ( 6152 PWs) bands (ev): -12.5797 -12.5797 -12.5791 -12.5791 -9.1700 -9.1700 -9.1694 -9.1694 -2.1037 -2.1037 -2.0933 -2.0933 -0.2531 -0.2531 -0.2470 -0.2470 0.4369 0.4369 0.4385 0.4385 1.6172 1.6172 1.6423 1.6423 2.2661 2.2661 2.2733 2.2733 4.4011 4.4011 4.4162 4.4162 8.9404 8.9404 8.9660 8.9660 k = 0.1321 0.1884 0.2391 ( 6140 PWs) bands (ev): -12.5855 -12.5855 -12.5849 -12.5849 -9.1702 -9.1702 -9.1696 -9.1696 -2.0969 -2.0969 -2.0868 -2.0868 -0.2056 -0.2056 -0.2003 -0.2003 0.4708 0.4708 0.4727 0.4727 1.5909 1.5909 1.6179 1.6179 2.2678 2.2678 2.2758 2.2758 4.3943 4.3943 4.4098 4.4098 8.8883 8.8883 8.9144 8.9144 k = 0.1243 0.1773 0.2391 ( 6140 PWs) bands (ev): -12.5911 -12.5911 -12.5906 -12.5906 -9.1703 -9.1703 -9.1698 -9.1698 -2.0895 -2.0895 -2.0797 -2.0797 -0.1581 -0.1581 -0.1537 -0.1537 0.5033 0.5033 0.5056 0.5056 1.5632 1.5632 1.5919 1.5919 2.2712 2.2712 2.2800 2.2800 4.3845 4.3845 4.4003 4.4003 8.8419 8.8419 8.8683 8.8683 k = 0.1165 0.1662 0.2391 ( 6146 PWs) bands (ev): -12.5966 -12.5966 -12.5961 -12.5961 -9.1703 -9.1703 -9.1698 -9.1698 -2.0814 -2.0814 -2.0720 -2.0720 -0.1110 -0.1110 -0.1076 -0.1076 0.5345 0.5345 0.5372 0.5372 1.5347 1.5347 1.5649 1.5649 2.2761 2.2761 2.2855 2.2855 4.3718 4.3718 4.3877 4.3877 8.8010 8.8010 8.8277 8.8277 k = 0.1088 0.1551 0.2391 ( 6146 PWs) bands (ev): -12.6018 -12.6018 -12.6014 -12.6014 -9.1702 -9.1702 -9.1697 -9.1697 -2.0729 -2.0729 -2.0639 -2.0639 -0.0647 -0.0647 -0.0622 -0.0622 0.5641 0.5641 0.5672 0.5672 1.5059 1.5059 1.5374 1.5374 2.2824 2.2824 2.2921 2.2921 4.3564 4.3564 4.3723 4.3723 8.7656 8.7656 8.7923 8.7923 k = 0.1010 0.1440 0.2391 ( 6152 PWs) bands (ev): -12.6069 -12.6069 -12.6064 -12.6064 -9.1700 -9.1700 -9.1695 -9.1695 -2.0640 -2.0640 -2.0555 -2.0555 -0.0196 -0.0196 -0.0181 -0.0181 0.5920 0.5920 0.5956 0.5956 1.4775 1.4775 1.5099 1.5099 2.2896 2.2896 2.2996 2.2996 4.3386 4.3386 4.3544 4.3544 8.7355 8.7355 8.7620 8.7620 k = 0.0932 0.1330 0.2391 ( 6144 PWs) bands (ev): -12.6117 -12.6117 -12.6113 -12.6113 -9.1698 -9.1698 -9.1693 -9.1693 -2.0548 -2.0548 -2.0468 -2.0468 0.0239 0.0239 0.0245 0.0245 0.6182 0.6182 0.6223 0.6223 1.4499 1.4499 1.4830 1.4830 2.2975 2.2975 2.3076 2.3076 4.3189 4.3189 4.3343 4.3343 8.7103 8.7103 8.7364 8.7364 k = 0.0855 0.1219 0.2391 ( 6148 PWs) bands (ev): -12.6162 -12.6162 -12.6158 -12.6158 -9.1695 -9.1695 -9.1691 -9.1691 -2.0456 -2.0456 -2.0381 -2.0381 0.0651 0.0651 0.0653 0.0653 0.6425 0.6425 0.6471 0.6471 1.4237 1.4237 1.4571 1.4571 2.3058 2.3058 2.3159 2.3159 4.2977 4.2977 4.3126 4.3126 8.6898 8.6898 8.7151 8.7151 k = 0.0777 0.1108 0.2391 ( 6160 PWs) bands (ev): -12.6205 -12.6205 -12.6201 -12.6201 -9.1692 -9.1692 -9.1688 -9.1688 -2.0364 -2.0364 -2.0295 -2.0295 0.1034 0.1034 0.1044 0.1044 0.6648 0.6648 0.6700 0.6700 1.3993 1.3993 1.4327 1.4327 2.3144 2.3144 2.3243 2.3243 4.2755 4.2755 4.2896 4.2896 8.6734 8.6734 8.6978 8.6978 k = 0.0699 0.0997 0.2391 ( 6170 PWs) bands (ev): -12.6243 -12.6243 -12.6240 -12.6240 -9.1689 -9.1689 -9.1685 -9.1685 -2.0274 -2.0274 -2.0211 -2.0211 0.1391 0.1391 0.1407 0.1407 0.6850 0.6850 0.6906 0.6906 1.3772 1.3772 1.4100 1.4100 2.3230 2.3230 2.3326 2.3326 4.2529 4.2529 4.2662 4.2662 8.6609 8.6609 8.6841 8.6841 k = 0.0621 0.0886 0.2391 ( 6156 PWs) bands (ev): -12.6279 -12.6279 -12.6276 -12.6276 -9.1686 -9.1686 -9.1682 -9.1682 -2.0187 -2.0187 -2.0131 -2.0131 0.1718 0.1718 0.1739 0.1739 0.7032 0.7032 0.7090 0.7090 1.3577 1.3577 1.3894 1.3894 2.3314 2.3314 2.3404 2.3404 4.2305 4.2305 4.2428 4.2428 8.6516 8.6516 8.6734 8.6734 k = 0.0544 0.0776 0.2391 ( 6160 PWs) bands (ev): -12.6311 -12.6311 -12.6308 -12.6308 -9.1682 -9.1682 -9.1679 -9.1679 -2.0106 -2.0106 -2.0056 -2.0056 0.2013 0.2013 0.2037 0.2037 0.7191 0.7191 0.7250 0.7250 1.3410 1.3410 1.3709 1.3709 2.3393 2.3393 2.3477 2.3477 4.2089 4.2089 4.2201 4.2201 8.6452 8.6452 8.6652 8.6652 k = 0.0466 0.0665 0.2391 ( 6160 PWs) bands (ev): -12.6338 -12.6338 -12.6336 -12.6336 -9.1679 -9.1679 -9.1677 -9.1677 -2.0032 -2.0032 -1.9988 -1.9988 0.2274 0.2274 0.2299 0.2299 0.7327 0.7327 0.7386 0.7386 1.3273 1.3273 1.3548 1.3548 2.3467 2.3467 2.3543 2.3543 4.1889 4.1889 4.1987 4.1987 8.6412 8.6412 8.6591 8.6591 k = 0.0388 0.0554 0.2391 ( 6160 PWs) bands (ev): -12.6362 -12.6362 -12.6360 -12.6360 -9.1677 -9.1677 -9.1675 -9.1675 -1.9965 -1.9965 -1.9929 -1.9929 0.2498 0.2498 0.2523 0.2523 0.7442 0.7442 0.7497 0.7497 1.3166 1.3166 1.3410 1.3410 2.3534 2.3534 2.3600 2.3600 4.1709 4.1709 4.1792 4.1792 8.6391 8.6391 8.6545 8.6545 k = 0.0311 0.0443 0.2391 ( 6168 PWs) bands (ev): -12.6382 -12.6382 -12.6380 -12.6380 -9.1675 -9.1675 -9.1673 -9.1673 -1.9908 -1.9908 -1.9879 -1.9879 0.2684 0.2684 0.2707 0.2707 0.7535 0.7535 0.7583 0.7583 1.3089 1.3089 1.3294 1.3294 2.3592 2.3592 2.3647 2.3647 4.1555 4.1555 4.1623 4.1623 8.6384 8.6384 8.6511 8.6511 k = 0.0233 0.0332 0.2391 ( 6166 PWs) bands (ev): -12.6397 -12.6397 -12.6396 -12.6396 -9.1673 -9.1673 -9.1671 -9.1671 -1.9862 -1.9862 -1.9840 -1.9840 0.2831 0.2831 0.2849 0.2849 0.7608 0.7608 0.7647 0.7647 1.3039 1.3039 1.3199 1.3199 2.3641 2.3641 2.3683 2.3683 4.1431 4.1431 4.1483 4.1483 8.6387 8.6387 8.6485 8.6485 k = 0.0155 0.0222 0.2391 ( 6178 PWs) bands (ev): -12.6408 -12.6408 -12.6407 -12.6407 -9.1671 -9.1671 -9.1670 -9.1670 -1.9827 -1.9827 -1.9812 -1.9812 0.2937 0.2937 0.2951 0.2951 0.7661 0.7661 0.7688 0.7688 1.3014 1.3014 1.3124 1.3124 2.3678 2.3678 2.3707 2.3707 4.1343 4.1343 4.1378 4.1378 8.6398 8.6398 8.6464 8.6464 k = 0.0078 0.0111 0.2391 ( 6186 PWs) bands (ev): -12.6414 -12.6414 -12.6414 -12.6414 -9.1670 -9.1670 -9.1670 -9.1670 -1.9804 -1.9804 -1.9797 -1.9797 0.3003 0.3003 0.3010 0.3010 0.7696 0.7696 0.7710 0.7710 1.3012 1.3012 1.3068 1.3068 2.3704 2.3704 2.3718 2.3718 4.1292 4.1292 4.1310 4.1310 8.6412 8.6412 8.6445 8.6445 k = 0.0000 0.0000 0.2391 ( 6194 PWs) bands (ev): -12.6416 -12.6416 -12.6416 -12.6416 -9.1670 -9.1670 -9.1670 -9.1670 -1.9794 -1.9794 -1.9794 -1.9794 0.3027 0.3027 0.3027 0.3027 0.7712 0.7712 0.7712 0.7712 1.3030 1.3030 1.3030 1.3030 2.3717 2.3717 2.3717 2.3717 4.1281 4.1281 4.1281 4.1281 8.6428 8.6428 8.6428 8.6428 k = 0.0000 0.0000 0.2391 ( 6194 PWs) bands (ev): -12.6416 -12.6416 -12.6416 -12.6416 -9.1670 -9.1670 -9.1670 -9.1670 -1.9794 -1.9794 -1.9794 -1.9794 0.3027 0.3027 0.3027 0.3027 0.7712 0.7712 0.7712 0.7712 1.3030 1.3030 1.3030 1.3030 2.3717 2.3717 2.3717 2.3717 4.1281 4.1281 4.1281 4.1281 8.6428 8.6428 8.6428 8.6428 k = 0.0000 0.0000 0.2258 ( 6186 PWs) bands (ev): -12.6541 -12.6541 -12.6290 -12.6290 -9.1983 -9.1983 -9.1356 -9.1356 -2.0213 -2.0213 -1.9367 -1.9367 0.2893 0.2893 0.3137 0.3137 0.7651 0.7651 0.7769 0.7769 1.2748 1.2748 1.3327 1.3327 2.3664 2.3664 2.3775 2.3775 4.0961 4.0961 4.1629 4.1629 8.6055 8.6055 8.6726 8.6726 k = 0.0000 0.0000 0.2125 ( 6174 PWs) bands (ev): -12.6663 -12.6663 -12.6163 -12.6163 -9.2294 -9.2294 -9.1045 -9.1045 -2.0621 -2.0621 -1.8934 -1.8934 0.2736 0.2736 0.3218 0.3218 0.7587 0.7587 0.7822 0.7822 1.2486 1.2486 1.3634 1.3634 2.3615 2.3615 2.3838 2.3838 4.0672 4.0672 4.2002 4.2002 8.5615 8.5615 8.6943 8.6943 k = 0.0000 0.0000 0.1992 ( 6174 PWs) bands (ev): -12.6782 -12.6782 -12.6037 -12.6037 -9.2600 -9.2600 -9.0738 -9.0738 -2.1016 -2.1016 -1.8496 -1.8496 0.2561 0.2561 0.3270 0.3270 0.7519 0.7519 0.7870 0.7870 1.2248 1.2248 1.3945 1.3945 2.3571 2.3571 2.3904 2.3904 4.0414 4.0414 4.2396 4.2396 8.5117 8.5117 8.7078 8.7078 k = 0.0000 0.0000 0.1859 ( 6176 PWs) bands (ev): -12.6896 -12.6896 -12.5911 -12.5911 -9.2899 -9.2899 -9.0439 -9.0439 -2.1397 -2.1397 -1.8058 -1.8058 0.2370 0.2370 0.3290 0.3290 0.7450 0.7450 0.7913 0.7913 1.2038 1.2038 1.4256 1.4256 2.3531 2.3531 2.3973 2.3973 4.0188 4.0188 4.2808 4.2808 8.4573 8.4573 8.7131 8.7131 k = 0.0000 0.0000 0.1727 ( 6168 PWs) bands (ev): -12.7006 -12.7006 -12.5788 -12.5788 -9.3190 -9.3190 -9.0148 -9.0148 -2.1761 -2.1761 -1.7621 -1.7621 0.2168 0.2168 0.3279 0.3279 0.7378 0.7378 0.7951 0.7951 1.1858 1.1858 1.4561 1.4561 2.3496 2.3496 2.4045 2.4045 3.9994 3.9994 4.3233 4.3233 8.3994 8.3994 8.7107 8.7107 k = 0.0000 0.0000 0.1594 ( 6162 PWs) bands (ev): -12.7110 -12.7110 -12.5668 -12.5668 -9.3468 -9.3468 -8.9868 -8.9868 -2.2106 -2.2106 -1.7189 -1.7189 0.1957 0.1957 0.3238 0.3238 0.7307 0.7307 0.7984 0.7984 1.1709 1.1709 1.4858 1.4858 2.3465 2.3465 2.4120 2.4120 3.9831 3.9831 4.3667 4.3667 8.3395 8.3395 8.7011 8.7011 k = 0.0000 0.0000 0.1461 ( 6158 PWs) bands (ev): -12.7208 -12.7208 -12.5553 -12.5553 -9.3734 -9.3734 -8.9601 -8.9601 -2.2432 -2.2432 -1.6766 -1.6766 0.1742 0.1742 0.3170 0.3170 0.7238 0.7238 0.8013 0.8013 1.1589 1.1589 1.5142 1.5142 2.3438 2.3438 2.4195 2.4195 3.9699 3.9699 4.4102 4.4102 8.2787 8.2787 8.6854 8.6854 k = 0.0000 0.0000 0.1328 ( 6156 PWs) bands (ev): -12.7299 -12.7299 -12.5443 -12.5443 -9.3984 -9.3984 -8.9350 -8.9350 -2.2735 -2.2735 -1.6354 -1.6354 0.1524 0.1524 0.3079 0.3079 0.7171 0.7171 0.8037 0.8037 1.1495 1.1495 1.5410 1.5410 2.3416 2.3416 2.4271 2.4271 3.9595 3.9595 4.4534 4.4534 8.2184 8.2184 8.6648 8.6648 k = 0.0000 0.0000 0.1195 ( 6160 PWs) bands (ev): -12.7383 -12.7383 -12.5339 -12.5339 -9.4217 -9.4217 -8.9117 -8.9117 -2.3016 -2.3016 -1.5958 -1.5958 0.1308 0.1308 0.2970 0.2970 0.7110 0.7110 0.8058 0.8058 1.1426 1.1426 1.5659 1.5659 2.3397 2.3397 2.4346 2.4346 3.9516 3.9516 4.4955 4.4955 8.1598 8.1598 8.6405 8.6405 k = 0.0000 0.0000 0.1063 ( 6160 PWs) bands (ev): -12.7460 -12.7460 -12.5243 -12.5243 -9.4431 -9.4431 -8.8902 -8.8902 -2.3271 -2.3271 -1.5583 -1.5583 0.1097 0.1097 0.2850 0.2850 0.7054 0.7054 0.8075 0.8075 1.1375 1.1375 1.5887 1.5887 2.3381 2.3381 2.4418 2.4418 3.9459 3.9459 4.5359 4.5359 8.1041 8.1041 8.6140 8.6140 k = 0.0000 0.0000 0.0930 ( 6146 PWs) bands (ev): -12.7528 -12.7528 -12.5156 -12.5156 -9.4624 -9.4624 -8.8708 -8.8708 -2.3500 -2.3500 -1.5233 -1.5233 0.0895 0.0895 0.2725 0.2725 0.7004 0.7004 0.8090 0.8090 1.1341 1.1341 1.6091 1.6091 2.3368 2.3368 2.4487 2.4487 3.9421 3.9421 4.5738 4.5738 8.0522 8.0522 8.5868 8.5868 k = 0.0000 0.0000 0.0797 ( 6146 PWs) bands (ev): -12.7588 -12.7588 -12.5078 -12.5078 -9.4795 -9.4795 -8.8537 -8.8537 -2.3701 -2.3701 -1.4914 -1.4914 0.0705 0.0705 0.2601 0.2601 0.6962 0.6962 0.8102 0.8102 1.1318 1.1318 1.6270 1.6270 2.3357 2.3357 2.4551 2.4551 3.9398 3.9398 4.6085 4.6085 8.0053 8.0053 8.5601 8.5601 k = 0.0000 0.0000 0.0664 ( 6146 PWs) bands (ev): -12.7639 -12.7639 -12.5011 -12.5011 -9.4941 -9.4941 -8.8389 -8.8389 -2.3873 -2.3873 -1.4631 -1.4631 0.0533 0.0533 0.2487 0.2487 0.6926 0.6926 0.8112 0.8112 1.1304 1.1304 1.6424 1.6424 2.3349 2.3349 2.4608 2.4608 3.9386 3.9386 4.6394 4.6394 7.9640 7.9640 8.5352 8.5352 k = 0.0000 0.0000 0.0531 ( 6142 PWs) bands (ev): -12.7681 -12.7681 -12.4955 -12.4955 -9.5063 -9.5063 -8.8267 -8.8267 -2.4015 -2.4015 -1.4389 -1.4389 0.0383 0.0383 0.2386 0.2386 0.6898 0.6898 0.8120 0.8120 1.1295 1.1295 1.6550 1.6550 2.3343 2.3343 2.4657 2.4657 3.9382 3.9382 4.6657 4.6657 7.9291 7.9291 8.5132 8.5132 k = 0.0000 0.0000 0.0398 ( 6138 PWs) bands (ev): -12.7714 -12.7714 -12.4910 -12.4910 -9.5159 -9.5159 -8.8171 -8.8171 -2.4127 -2.4127 -1.4195 -1.4195 0.0260 0.0260 0.2303 0.2303 0.6875 0.6875 0.8127 0.8127 1.1291 1.1291 1.6649 1.6649 2.3338 2.3338 2.4697 2.4697 3.9383 3.9383 4.6869 4.6869 7.9013 7.9013 8.4951 8.4951 k = 0.0000 0.0000 0.0266 ( 6148 PWs) bands (ev): -12.7738 -12.7738 -12.4878 -12.4878 -9.5228 -9.5228 -8.8101 -8.8101 -2.4207 -2.4207 -1.4053 -1.4053 0.0168 0.0168 0.2241 0.2241 0.6860 0.6860 0.8131 0.8131 1.1289 1.1289 1.6720 1.6720 2.3335 2.3335 2.4726 2.4726 3.9386 3.9386 4.7024 4.7024 7.8811 7.8811 8.4816 8.4816 k = 0.0000 0.0000 0.0133 ( 6152 PWs) bands (ev): -12.7752 -12.7752 -12.4859 -12.4859 -9.5270 -9.5270 -8.8059 -8.8059 -2.4256 -2.4256 -1.3965 -1.3965 0.0111 0.0111 0.2203 0.2203 0.6851 0.6851 0.8134 0.8134 1.1288 1.1288 1.6763 1.6763 2.3334 2.3334 2.4744 2.4744 3.9389 3.9389 4.7119 4.7119 7.8688 7.8688 8.4733 8.4733 k = 0.0000 0.0000 0.0000 ( 6161 PWs) bands (ev): -12.7757 -12.7757 -12.4852 -12.4852 -9.5284 -9.5284 -8.8045 -8.8045 -2.4272 -2.4272 -1.3936 -1.3936 0.0092 0.0092 0.2190 0.2190 0.6847 0.6847 0.8135 0.8135 1.1288 1.1288 1.6777 1.6777 2.3333 2.3333 2.4750 2.4750 3.9389 3.9389 4.7151 4.7151 7.8647 7.8647 8.4705 8.4705 k = 0.0000 0.0000 0.0000 ( 6161 PWs) bands (ev): -12.7757 -12.7757 -12.4852 -12.4852 -9.5284 -9.5284 -8.8045 -8.8045 -2.4272 -2.4272 -1.3936 -1.3936 0.0092 0.0092 0.2190 0.2190 0.6847 0.6847 0.8135 0.8135 1.1288 1.1288 1.6777 1.6777 2.3333 2.3333 2.4750 2.4750 3.9389 3.9389 4.7151 4.7151 7.8647 7.8647 8.4705 8.4705 k =-0.0111 0.0078 0.0000 ( 6159 PWs) bands (ev): -12.7755 -12.7755 -12.4851 -12.4851 -9.5281 -9.5281 -8.8045 -8.8045 -2.4274 -2.4266 -1.3944 -1.3937 0.0076 0.0092 0.2133 0.2229 0.6763 0.6880 0.8050 0.8131 1.1257 1.1384 1.6756 1.6794 2.3317 2.3336 2.4719 2.4750 3.9378 3.9401 4.7135 4.7156 7.8685 7.8693 8.4709 8.4757 k =-0.0222 0.0156 0.0000 ( 6157 PWs) bands (ev): -12.7748 -12.7747 -12.4847 -12.4846 -9.5271 -9.5271 -8.8043 -8.8043 -2.4273 -2.4258 -1.3959 -1.3945 0.0046 0.0077 0.2057 0.2249 0.6626 0.6860 0.7889 0.8037 1.1292 1.1533 1.6731 1.6806 2.3288 2.3327 2.4659 2.4721 3.9366 3.9412 4.7107 4.7149 7.8807 7.8822 8.4768 8.4863 k =-0.0333 0.0234 0.0000 ( 6145 PWs) bands (ev): -12.7737 -12.7735 -12.4839 -12.4839 -9.5255 -9.5255 -8.8040 -8.8039 -2.4269 -2.4245 -1.3982 -1.3962 -0.0000 0.0047 0.1962 0.2251 0.6439 0.6788 0.7669 0.7865 1.1381 1.1717 1.6702 1.6813 2.3247 2.3304 2.4570 2.4663 3.9354 3.9423 4.7070 4.7132 7.9011 7.9034 8.4882 8.5024 k =-0.0444 0.0312 0.0000 ( 6141 PWs) bands (ev): -12.7720 -12.7719 -12.4829 -12.4828 -9.5233 -9.5233 -8.8036 -8.8035 -2.4262 -2.4230 -1.4013 -1.3986 -0.0061 0.0002 0.1846 0.2235 0.6202 0.6666 0.7408 0.7631 1.1505 1.1922 1.6670 1.6813 2.3193 2.3266 2.4454 2.4580 3.9343 3.9433 4.7021 4.7103 7.9293 7.9323 8.5050 8.5238 k =-0.0556 0.0390 0.0000 ( 6135 PWs) bands (ev): -12.7700 -12.7698 -12.4816 -12.4815 -9.5205 -9.5204 -8.8031 -8.8029 -2.4251 -2.4212 -1.4052 -1.4018 -0.0137 -0.0059 0.1711 0.2200 0.5920 0.6495 0.7120 0.7352 1.1649 1.2134 1.6633 1.6807 2.3125 2.3213 2.4314 2.4474 3.9332 3.9443 4.6963 4.7063 7.9648 7.9685 8.5272 8.5505 k =-0.0667 0.0467 0.0000 ( 6133 PWs) bands (ev): -12.7674 -12.7672 -12.4800 -12.4798 -9.5170 -9.5170 -8.8024 -8.8022 -2.4238 -2.4191 -1.4097 -1.4057 -0.0228 -0.0134 0.1554 0.2148 0.5597 0.6276 0.6817 0.7042 1.1797 1.2344 1.6593 1.6792 2.3042 2.3143 2.4154 2.4349 3.9323 3.9452 4.6896 4.7012 8.0069 8.0112 8.5545 8.5822 k =-0.0778 0.0545 0.0000 ( 6113 PWs) bands (ev): -12.7645 -12.7642 -12.4781 -12.4779 -9.5130 -9.5129 -8.8016 -8.8014 -2.4221 -2.4166 -1.4150 -1.4103 -0.0333 -0.0225 0.1376 0.2077 0.5237 0.6015 0.6505 0.6709 1.1940 1.2543 1.6548 1.6769 2.2938 2.3054 2.3981 2.4210 3.9314 3.9461 4.6819 4.6952 8.0547 8.0597 8.5870 8.6189 k =-0.0889 0.0623 0.0000 ( 6121 PWs) bands (ev): -12.7611 -12.7607 -12.4760 -12.4758 -9.5083 -9.5083 -8.8007 -8.8004 -2.4202 -2.4139 -1.4209 -1.4157 -0.0453 -0.0330 0.1176 0.1985 0.4848 0.5717 0.6189 0.6360 1.2069 1.2728 1.6498 1.6736 2.2809 2.2942 2.3806 2.4063 3.9307 3.9468 4.6734 4.6881 8.1071 8.1128 8.6243 8.6601 k =-0.1000 0.0701 0.0000 ( 6131 PWs) bands (ev): -12.7573 -12.7569 -12.4736 -12.4734 -9.5032 -9.5031 -8.7997 -8.7994 -2.4179 -2.4109 -1.4275 -1.4217 -0.0588 -0.0452 0.0954 0.1872 0.4436 0.5392 0.5868 0.6000 1.2180 1.2894 1.6444 1.6693 2.2645 2.2803 2.3638 2.3917 3.9301 3.9476 4.6641 4.6801 8.1630 8.1694 8.6662 8.7058 k =-0.1111 0.0779 0.0000 ( 6149 PWs) bands (ev): -12.7531 -12.7527 -12.4709 -12.4707 -9.4974 -9.4974 -8.7985 -8.7982 -2.4155 -2.4077 -1.4347 -1.4283 -0.0738 -0.0588 0.0708 0.1731 0.4012 0.5052 0.5540 0.5634 1.2268 1.3038 1.6383 1.6639 2.2442 2.2635 2.3488 2.3776 3.9297 3.9482 4.6542 4.6712 8.2209 8.2280 8.7125 8.7556 k =-0.1222 0.0857 0.0000 ( 6153 PWs) bands (ev): -12.7485 -12.7481 -12.4680 -12.4678 -9.4912 -9.4911 -8.7973 -8.7969 -2.4127 -2.4042 -1.4425 -1.4355 -0.0906 -0.0742 0.0440 0.1558 0.3587 0.4703 0.5206 0.5265 1.2331 1.3159 1.6316 1.6572 2.2199 2.2436 2.3361 2.3648 3.9294 3.9488 4.6435 4.6615 8.2794 8.2870 8.7627 8.8091 k =-0.1333 0.0935 0.0000 ( 6159 PWs) bands (ev): -12.7436 -12.7432 -12.4649 -12.4647 -9.4845 -9.4844 -8.7959 -8.7955 -2.4097 -2.4005 -1.4507 -1.4433 -0.1092 -0.0914 0.0152 0.1344 0.3176 0.4353 0.4869 0.4896 1.2365 1.3254 1.6242 1.6491 2.1919 2.2208 2.3256 2.3532 3.9292 3.9494 4.6323 4.6511 8.3369 8.3450 8.8165 8.8657 k =-0.1444 0.1013 0.0000 ( 6167 PWs) bands (ev): -12.7384 -12.7379 -12.4616 -12.4613 -9.4773 -9.4772 -8.7944 -8.7941 -2.4065 -2.3965 -1.4594 -1.4515 -0.1301 -0.1106 -0.0153 0.1078 0.2797 0.4006 0.4530 0.4531 1.2371 1.3322 1.6159 1.6396 2.1612 2.1954 2.3168 2.3431 3.9292 3.9498 4.6206 4.6400 8.3922 8.4007 8.8731 8.9249 k =-0.1556 0.1091 0.0000 ( 6167 PWs) bands (ev): -12.7328 -12.7323 -12.4581 -12.4578 -9.4697 -9.4696 -8.7929 -8.7925 -2.4030 -2.3924 -1.4686 -1.4602 -0.1540 -0.1324 -0.0469 0.0755 0.2464 0.3666 0.4171 0.4193 1.2346 1.3363 1.6068 1.6284 2.1286 2.1680 2.3095 2.3341 3.9292 3.9502 4.6084 4.6283 8.4442 8.4530 8.9319 8.9857 k =-0.1667 0.1169 0.0000 ( 6167 PWs) bands (ev): -12.7270 -12.7265 -12.4544 -12.4541 -9.4617 -9.4616 -8.7912 -8.7908 -2.3994 -2.3881 -1.4781 -1.4693 -0.1818 -0.1572 -0.0784 0.0382 0.2181 0.3337 0.3819 0.3861 1.2291 1.3376 1.5968 1.6154 2.0949 2.1393 2.3034 2.3262 3.9293 3.9504 4.5958 4.6161 8.4924 8.5012 8.9919 9.0470 k =-0.1778 0.1246 0.0000 ( 6161 PWs) bands (ev): -12.7209 -12.7203 -12.4506 -12.4503 -9.4533 -9.4532 -8.7894 -8.7890 -2.3956 -2.3836 -1.4879 -1.4788 -0.2143 -0.1859 -0.1087 -0.0019 0.1940 0.3020 0.3478 0.3536 1.2207 1.3362 1.5856 1.6004 2.0608 2.1096 2.2982 2.3193 3.9293 3.9505 4.5829 4.6035 8.5362 8.5451 9.0521 9.1078 k =-0.1889 0.1324 0.0000 ( 6173 PWs) bands (ev): -12.7146 -12.7140 -12.4466 -12.4463 -9.4447 -9.4446 -8.7876 -8.7871 -2.3916 -2.3789 -1.4980 -1.4886 -0.2520 -0.2196 -0.1371 -0.0425 0.1732 0.2717 0.3148 0.3220 1.2092 1.3320 1.5732 1.5832 2.0270 2.0796 2.2939 2.3131 3.9294 3.9504 4.5698 4.5905 8.5757 8.5843 9.1114 9.1667 k =-0.2000 0.1402 0.0000 ( 6177 PWs) bands (ev): -12.7081 -12.7075 -12.4426 -12.4422 -9.4357 -9.4356 -8.7857 -8.7852 -2.3874 -2.3741 -1.5083 -1.4986 -0.2947 -0.2590 -0.1636 -0.0811 0.1547 0.2428 0.2830 0.2916 1.1950 1.3250 1.5596 1.5636 1.9941 2.0497 2.2903 2.3077 3.9294 3.9501 4.5565 4.5772 8.6106 8.6190 9.1682 9.2222 k =-0.2111 0.1480 0.0000 ( 6173 PWs) bands (ev): -12.7014 -12.7008 -12.4384 -12.4380 -9.4265 -9.4264 -8.7837 -8.7832 -2.3831 -2.3692 -1.5187 -1.5088 -0.3414 -0.3042 -0.1883 -0.1167 0.1378 0.2154 0.2527 0.2624 1.1780 1.3153 1.5415 1.5444 1.9628 2.0202 2.2874 2.3030 3.9292 3.9496 4.5430 4.5636 8.6410 8.6491 9.2210 9.2725 k =-0.2222 0.1558 0.0000 ( 6173 PWs) bands (ev): -12.6946 -12.6940 -12.4341 -12.4338 -9.4171 -9.4170 -8.7816 -8.7811 -2.3787 -2.3642 -1.5293 -1.5192 -0.3914 -0.3545 -0.2119 -0.1490 0.1223 0.1895 0.2238 0.2346 1.1585 1.3030 1.5168 1.5277 1.9334 1.9917 2.2850 2.2989 3.9290 3.9489 4.5296 4.5500 8.6670 8.6747 9.2677 9.3156 k =-0.2333 0.1636 0.0000 ( 6163 PWs) bands (ev): -12.6877 -12.6871 -12.4298 -12.4294 -9.4075 -9.4074 -8.7795 -8.7790 -2.3741 -2.3592 -1.5399 -1.5296 -0.4436 -0.4087 -0.2346 -0.1785 0.1078 0.1650 0.1964 0.2083 1.1366 1.2879 1.4896 1.5094 1.9064 1.9644 2.2833 2.2955 3.9285 3.9479 4.5161 4.5362 8.6883 8.6956 9.3064 9.3498 k =-0.2444 0.1714 0.0000 ( 6177 PWs) bands (ev): -12.6807 -12.6801 -12.4254 -12.4251 -9.3978 -9.3977 -8.7773 -8.7768 -2.3695 -2.3540 -1.5505 -1.5401 -0.4974 -0.4654 -0.2568 -0.2061 0.0944 0.1420 0.1704 0.1835 1.1125 1.2702 1.4602 1.4895 1.8819 1.9387 2.2822 2.2927 3.9278 3.9466 4.5027 4.5225 8.7051 8.7119 9.3350 9.3733 k =-0.2556 0.1792 0.0000 ( 6187 PWs) bands (ev): -12.6737 -12.6731 -12.4210 -12.4207 -9.3881 -9.3880 -8.7751 -8.7746 -2.3647 -2.3488 -1.5610 -1.5506 -0.5521 -0.5235 -0.2784 -0.2321 0.0819 0.1203 0.1460 0.1602 1.0865 1.2498 1.4291 1.4679 1.8600 1.9146 2.2815 2.2905 3.9269 3.9450 4.4894 4.5088 8.7172 8.7235 9.3523 9.3854 k =-0.2667 0.1870 0.0000 ( 6197 PWs) bands (ev): -12.6667 -12.6661 -12.4166 -12.4163 -9.3783 -9.3782 -8.7729 -8.7723 -2.3599 -2.3436 -1.5715 -1.5611 -0.6073 -0.5822 -0.2996 -0.2571 0.0705 0.1000 0.1230 0.1386 1.0587 1.2265 1.3968 1.4449 1.8407 1.8924 2.2814 2.2889 3.9258 3.9432 4.4764 4.4952 8.7249 8.7306 9.3581 9.3864 k =-0.2778 0.1948 0.0000 ( 6203 PWs) bands (ev): -12.6598 -12.6591 -12.4123 -12.4120 -9.3686 -9.3685 -8.7706 -8.7701 -2.3550 -2.3384 -1.5817 -1.5714 -0.6624 -0.6408 -0.3203 -0.2812 0.0602 0.0809 0.1014 0.1187 1.0295 1.2003 1.3642 1.4204 1.8237 1.8721 2.2817 2.2879 3.9244 3.9410 4.4636 4.4818 8.7280 8.7332 9.3534 9.3775 k =-0.2889 0.2025 0.0000 ( 6199 PWs) bands (ev): -12.6529 -12.6522 -12.4080 -12.4077 -9.3589 -9.3588 -8.7683 -8.7678 -2.3501 -2.3332 -1.5918 -1.5816 -0.7171 -0.6989 -0.3406 -0.3046 0.0510 0.0629 0.0812 0.1006 0.9990 1.1712 1.3319 1.3948 1.8088 1.8538 2.2824 2.2873 3.9228 3.9386 4.4511 4.4687 8.7269 8.7315 9.3403 9.3608 k =-0.3000 0.2103 0.0000 ( 6197 PWs) bands (ev): -12.6461 -12.6454 -12.4037 -12.4034 -9.3494 -9.3493 -8.7661 -8.7656 -2.3450 -2.3280 -1.6016 -1.5915 -0.7710 -0.7559 -0.3603 -0.3272 0.0428 0.0460 0.0625 0.0844 0.9675 1.1391 1.3007 1.3683 1.7959 1.8372 2.2835 2.2873 3.9209 3.9359 4.4389 4.4559 8.7218 8.7258 9.3207 9.3384 k =-0.3111 0.2181 0.0000 ( 6201 PWs) bands (ev): -12.6394 -12.6388 -12.3996 -12.3993 -9.3400 -9.3400 -8.7638 -8.7634 -2.3400 -2.3228 -1.6112 -1.6013 -0.8238 -0.8115 -0.3795 -0.3491 0.0301 0.0351 0.0458 0.0702 0.9354 1.1044 1.2708 1.3413 1.7847 1.8225 2.2849 2.2877 3.9189 3.9331 4.4272 4.4434 8.7129 8.7164 9.2969 9.3121 k =-0.3222 0.2259 0.0000 ( 6205 PWs) bands (ev): -12.6329 -12.6323 -12.3955 -12.3952 -9.3309 -9.3308 -8.7616 -8.7612 -2.3349 -2.3177 -1.6204 -1.6107 -0.8752 -0.8655 -0.3979 -0.3702 0.0150 0.0244 0.0345 0.0579 0.9028 1.0674 1.2425 1.3138 1.7750 1.8093 2.2867 2.2886 3.9166 3.9300 4.4159 4.4314 8.7008 8.7038 9.2704 9.2836 k =-0.3333 0.2337 0.0000 ( 6193 PWs) bands (ev): -12.6266 -12.6260 -12.3916 -12.3913 -9.3220 -9.3220 -8.7594 -8.7590 -2.3299 -2.3127 -1.6292 -1.6198 -0.9249 -0.9175 -0.4157 -0.3904 0.0008 0.0102 0.0292 0.0477 0.8700 1.0287 1.2159 1.2864 1.7665 1.7977 2.2886 2.2897 3.9143 3.9268 4.4051 4.4198 8.6859 8.6884 9.2425 9.2541 k =-0.3444 0.2415 0.0000 ( 6191 PWs) bands (ev): -12.6205 -12.6200 -12.3879 -12.3876 -9.3134 -9.3134 -8.7573 -8.7569 -2.3248 -2.3079 -1.6376 -1.6285 -0.9727 -0.9673 -0.4327 -0.4097 -0.0127 -0.0039 0.0262 0.0395 0.8373 0.9890 1.1909 1.2593 1.7593 1.7874 2.2908 2.2912 3.9118 3.9235 4.3949 4.4087 8.6687 8.6707 9.2143 9.2245 k =-0.3556 0.2493 0.0000 ( 6183 PWs) bands (ev): -12.6147 -12.6142 -12.3843 -12.3840 -9.3053 -9.3052 -8.7553 -8.7549 -2.3198 -2.3031 -1.6455 -1.6369 -1.0183 -1.0147 -0.4488 -0.4281 -0.0253 -0.0172 0.0247 0.0332 0.8050 0.9487 1.1676 1.2327 1.7530 1.7783 2.2930 2.2931 3.9093 3.9201 4.3852 4.3982 8.6498 8.6513 9.1865 9.1955 k =-0.3667 0.2571 0.0000 ( 6195 PWs) bands (ev): -12.6093 -12.6088 -12.3809 -12.3806 -9.2975 -9.2975 -8.7533 -8.7530 -2.3148 -2.2986 -1.6530 -1.6448 -1.0616 -1.0595 -0.4640 -0.4454 -0.0370 -0.0296 0.0245 0.0288 0.7734 0.9084 1.1458 1.2070 1.7477 1.7703 2.2949 2.2955 3.9068 3.9167 4.3761 4.3882 8.6296 8.6307 9.1596 9.1675 k =-0.3778 0.2649 0.0000 ( 6193 PWs) bands (ev): -12.6041 -12.6036 -12.3777 -12.3774 -9.2901 -9.2901 -8.7515 -8.7511 -2.3099 -2.2942 -1.6599 -1.6522 -1.1023 -1.1015 -0.4782 -0.4616 -0.0478 -0.0411 0.0254 0.0260 0.7427 0.8687 1.1255 1.1823 1.7431 1.7633 2.2970 2.2979 3.9043 3.9134 4.3677 4.3789 8.6088 8.6096 9.1340 9.1409 k =-0.3889 0.2727 0.0000 ( 6191 PWs) bands (ev): -12.5993 -12.5988 -12.3747 -12.3745 -9.2833 -9.2833 -8.7497 -8.7494 -2.3051 -2.2901 -1.6663 -1.6591 -1.1404 -1.1402 -0.4913 -0.4767 -0.0578 -0.0516 0.0249 0.0275 0.7134 0.8298 1.1069 1.1588 1.7393 1.7571 2.2992 2.3003 3.9018 3.9101 4.3600 4.3702 8.5878 8.5883 9.1101 9.1161 k =-0.4000 0.2805 0.0000 ( 6197 PWs) bands (ev): -12.5948 -12.5944 -12.3719 -12.3717 -9.2770 -9.2770 -8.7481 -8.7478 -2.3004 -2.2864 -1.6721 -1.6655 -1.1762 -1.1752 -0.5033 -0.4905 -0.0668 -0.0611 0.0252 0.0303 0.6857 0.7923 1.0900 1.1368 1.7361 1.7518 2.3013 2.3026 3.8995 3.9069 4.3530 4.3622 8.5673 8.5676 9.0880 9.0932 k =-0.4111 0.2882 0.0000 ( 6197 PWs) bands (ev): -12.5908 -12.5904 -12.3694 -12.3693 -9.2712 -9.2712 -8.7466 -8.7463 -2.2959 -2.2829 -1.6774 -1.6713 -1.2086 -1.2071 -0.5142 -0.5031 -0.0748 -0.0697 0.0267 0.0339 0.6601 0.7565 1.0748 1.1164 1.7334 1.7471 2.3035 2.3049 3.8973 3.9039 4.3467 4.3549 8.5476 8.5477 9.0679 9.0725 k =-0.4222 0.2960 0.0000 ( 6215 PWs) bands (ev): -12.5871 -12.5868 -12.3672 -12.3670 -9.2661 -9.2661 -8.7453 -8.7450 -2.2917 -2.2798 -1.6820 -1.6765 -1.2376 -1.2357 -0.5238 -0.5143 -0.0819 -0.0773 0.0293 0.0379 0.6368 0.7228 1.0615 1.0978 1.7313 1.7431 2.3055 2.3069 3.8954 3.9011 4.3411 4.3484 8.5292 8.5292 9.0500 9.0538 k =-0.4333 0.3038 0.0000 ( 6209 PWs) bands (ev): -12.5840 -12.5837 -12.3652 -12.3651 -9.2616 -9.2616 -8.7441 -8.7439 -2.2877 -2.2772 -1.6859 -1.6812 -1.2630 -1.2609 -0.5322 -0.5242 -0.0880 -0.0840 0.0327 0.0420 0.6164 0.6915 1.0500 1.0811 1.7297 1.7396 2.3075 2.3088 3.8937 3.8986 4.3363 4.3426 8.5124 8.5125 9.0343 9.0376 k =-0.4444 0.3116 0.0000 ( 6210 PWs) bands (ev): -12.5812 -12.5810 -12.3635 -12.3634 -9.2577 -9.2577 -8.7430 -8.7429 -2.2841 -2.2750 -1.6892 -1.6852 -1.2846 -1.2826 -0.5392 -0.5327 -0.0931 -0.0897 0.0367 0.0460 0.5992 0.6630 1.0406 1.0665 1.7285 1.7367 2.3092 2.3104 3.8922 3.8963 4.3324 4.3376 8.4976 8.4978 9.0210 9.0236 k =-0.4556 0.3194 0.0000 ( 6200 PWs) bands (ev): -12.5790 -12.5788 -12.3621 -12.3621 -9.2545 -9.2545 -8.7422 -8.7420 -2.2808 -2.2734 -1.6919 -1.6886 -1.3024 -1.3006 -0.5450 -0.5398 -0.0972 -0.0945 0.0409 0.0495 0.5858 0.6376 1.0332 1.0539 1.7277 1.7342 2.3107 2.3117 3.8911 3.8943 4.3292 4.3333 8.4852 8.4853 9.0101 9.0121 k =-0.4667 0.3272 0.0000 ( 6200 PWs) bands (ev): -12.5772 -12.5771 -12.3611 -12.3610 -9.2520 -9.2520 -8.7415 -8.7414 -2.2780 -2.2723 -1.6938 -1.6914 -1.3162 -1.3147 -0.5493 -0.5455 -0.1003 -0.0982 0.0450 0.0522 0.5764 0.6158 1.0280 1.0434 1.7273 1.7321 2.3120 2.3128 3.8902 3.8927 4.3268 4.3299 8.4753 8.4754 9.0016 9.0031 k =-0.4778 0.3350 0.0000 ( 6208 PWs) bands (ev): -12.5759 -12.5758 -12.3603 -12.3602 -9.2502 -9.2502 -8.7410 -8.7409 -2.2756 -2.2718 -1.6951 -1.6935 -1.3261 -1.3250 -0.5522 -0.5497 -0.1024 -0.1010 0.0487 0.0539 0.5713 0.5980 1.0249 1.0352 1.7273 1.7305 2.3129 2.3135 3.8897 3.8914 4.3252 4.3273 8.4681 8.4682 8.9956 8.9966 k =-0.4889 0.3428 0.0000 ( 6208 PWs) bands (ev): -12.5751 -12.5751 -12.3598 -12.3598 -9.2491 -9.2491 -8.7407 -8.7407 -2.2738 -2.2719 -1.6957 -1.6949 -1.3319 -1.3314 -0.5538 -0.5525 -0.1035 -0.1029 0.0517 0.0544 0.5710 0.5844 1.0241 1.0292 1.7276 1.7291 2.3136 2.3138 3.8896 3.8904 4.3245 4.3256 8.4638 8.4638 8.9920 8.9926 k =-0.5000 0.3506 0.0000 ( 6212 PWs) bands (ev): -12.5749 -12.5749 -12.3596 -12.3596 -9.2487 -9.2487 -8.7406 -8.7406 -2.2725 -2.2725 -1.6956 -1.6956 -1.3337 -1.3337 -0.5539 -0.5539 -0.1037 -0.1037 0.0536 0.0536 0.5753 0.5753 1.0255 1.0255 1.7282 1.7282 2.3139 2.3139 3.8898 3.8898 4.3246 4.3246 8.4623 8.4623 8.9910 8.9910 k =-0.5000 0.3506 0.0000 ( 6212 PWs) bands (ev): -12.5749 -12.5749 -12.3596 -12.3596 -9.2487 -9.2487 -8.7406 -8.7406 -2.2725 -2.2725 -1.6956 -1.6956 -1.3337 -1.3337 -0.5539 -0.5539 -0.1037 -0.1037 0.0536 0.0536 0.5753 0.5753 1.0255 1.0255 1.7282 1.7282 2.3139 2.3139 3.8898 3.8898 4.3246 4.3246 8.4623 8.4623 8.9910 8.9910 k =-0.4925 0.3612-0.0000 ( 6208 PWs) bands (ev): -12.5748 -12.5747 -12.3597 -12.3597 -9.2487 -9.2486 -8.7412 -8.7411 -2.2746 -2.2716 -1.6984 -1.6942 -1.3328 -1.3328 -0.5542 -0.5531 -0.1084 -0.1023 0.0529 0.0531 0.5762 0.5770 1.0196 1.0365 1.7209 1.7376 2.3137 2.3143 3.8821 3.8967 4.3185 4.3299 8.4627 8.4655 8.9946 8.9975 k =-0.4850 0.3719-0.0000 ( 6212 PWs) bands (ev): -12.5744 -12.5743 -12.3600 -12.3600 -9.2485 -9.2484 -8.7428 -8.7426 -2.2779 -2.2718 -1.7024 -1.6940 -1.3302 -1.3302 -0.5542 -0.5521 -0.1161 -0.1042 0.0510 0.0516 0.5795 0.5813 1.0187 1.0524 1.7156 1.7490 2.3138 2.3149 3.8738 3.9028 4.3118 4.3344 8.4668 8.4724 9.0083 9.0140 k =-0.4776 0.3826-0.0000 ( 6200 PWs) bands (ev): -12.5737 -12.5736 -12.3605 -12.3604 -9.2482 -9.2480 -8.7456 -8.7453 -2.2822 -2.2732 -1.7076 -1.6952 -1.3260 -1.3259 -0.5538 -0.5506 -0.1264 -0.1089 0.0481 0.0489 0.5850 0.5879 1.0223 1.0730 1.7121 1.7623 2.3141 2.3157 3.8650 3.9081 4.3047 4.3382 8.4749 8.4830 9.0317 9.0403 k =-0.4701 0.3932-0.0000 ( 6198 PWs) bands (ev): -12.5729 -12.5727 -12.3612 -12.3611 -9.2477 -9.2475 -8.7493 -8.7489 -2.2876 -2.2757 -1.7142 -1.6977 -1.3200 -1.3199 -0.5530 -0.5489 -0.1384 -0.1158 0.0444 0.0453 0.5925 0.5967 1.0301 1.0977 1.7101 1.7772 2.3146 2.3167 3.8560 3.9126 4.2976 4.3414 8.4870 8.4975 9.0644 9.0758 k =-0.4626 0.4039-0.0000 ( 6190 PWs) bands (ev): -12.5717 -12.5715 -12.3621 -12.3619 -9.2472 -9.2469 -8.7541 -8.7536 -2.2940 -2.2794 -1.7222 -1.7017 -1.3122 -1.3121 -0.5519 -0.5468 -0.1513 -0.1241 0.0399 0.0410 0.6016 0.6073 1.0413 1.1259 1.7094 1.7935 2.3153 2.3179 3.8471 3.9164 4.2909 4.3444 8.5035 8.5162 9.1060 9.1201 k =-0.4551 0.4145-0.0000 ( 6182 PWs) bands (ev): -12.5703 -12.5700 -12.3631 -12.3629 -9.2465 -9.2461 -8.7599 -8.7593 -2.3014 -2.2841 -1.7316 -1.7072 -1.3028 -1.3027 -0.5503 -0.5444 -0.1642 -0.1330 0.0350 0.0361 0.6123 0.6195 1.0550 1.1566 1.7096 1.8107 2.3161 2.3191 3.8387 3.9198 4.2851 4.3474 8.5246 8.5393 9.1558 9.1725 k =-0.4477 0.4252-0.0000 ( 6186 PWs) bands (ev): -12.5687 -12.5684 -12.3644 -12.3641 -9.2457 -9.2452 -8.7666 -8.7659 -2.3098 -2.2900 -1.7424 -1.7143 -1.2917 -1.2915 -0.5483 -0.5417 -0.1764 -0.1415 0.0300 0.0309 0.6242 0.6329 1.0705 1.1891 1.7102 1.8284 2.3171 2.3204 3.8312 3.9229 4.2809 4.3508 8.5504 8.5669 9.2133 9.2324 k =-0.4402 0.4359-0.0000 ( 6178 PWs) bands (ev): -12.5669 -12.5665 -12.3659 -12.3656 -9.2447 -9.2443 -8.7742 -8.7734 -2.3190 -2.2969 -1.7546 -1.7231 -1.2789 -1.2787 -0.5458 -0.5386 -0.1869 -0.1490 0.0251 0.0255 0.6373 0.6476 1.0870 1.2225 1.7110 1.8460 2.3182 2.3217 3.8252 3.9260 4.2787 4.3551 8.5810 8.5991 9.2779 9.2991 k =-0.4327 0.4465-0.0000 ( 6186 PWs) bands (ev): -12.5649 -12.5645 -12.3676 -12.3672 -9.2437 -9.2432 -8.7826 -8.7817 -2.3289 -2.3047 -1.7683 -1.7336 -1.2644 -1.2642 -0.5427 -0.5350 -0.1953 -0.1550 0.0201 0.0204 0.6515 0.6632 1.1035 1.2559 1.7114 1.8630 2.3193 2.3229 3.8211 3.9294 4.2792 4.3606 8.6165 8.6360 9.3488 9.3718 k =-0.4252 0.4572-0.0000 ( 6176 PWs) bands (ev): -12.5627 -12.5622 -12.3695 -12.3691 -9.2427 -9.2421 -8.7918 -8.7909 -2.3395 -2.3135 -1.7834 -1.7458 -1.2483 -1.2481 -0.5388 -0.5308 -0.2013 -0.1588 0.0150 0.0164 0.6668 0.6797 1.1194 1.2885 1.7112 1.8788 2.3203 2.3239 3.8194 3.9335 4.2827 4.3678 8.6569 8.6776 9.4256 9.4498 k =-0.4178 0.4679-0.0000 ( 6180 PWs) bands (ev): -12.5603 -12.5599 -12.3716 -12.3712 -9.2415 -9.2408 -8.8017 -8.8007 -2.3507 -2.3231 -1.7998 -1.7597 -1.2305 -1.2303 -0.5341 -0.5257 -0.2044 -0.1603 0.0103 0.0130 0.6831 0.6972 1.1340 1.3194 1.7100 1.8930 2.3213 2.3248 3.8205 3.9385 4.2897 4.3769 8.7021 8.7238 9.5075 9.5319 k =-0.4103 0.4785-0.0000 ( 6180 PWs) bands (ev): -12.5578 -12.5573 -12.3739 -12.3735 -9.2403 -9.2396 -8.8123 -8.8112 -2.3624 -2.3335 -1.8174 -1.7753 -1.2111 -1.2109 -0.5284 -0.5195 -0.2048 -0.1593 0.0063 0.0105 0.7004 0.7155 1.1468 1.3481 1.7078 1.9050 2.3222 2.3253 3.8250 3.9449 4.3003 4.3882 8.7518 8.7745 9.5939 9.6172 k =-0.4028 0.4892-0.0000 ( 6192 PWs) bands (ev): -12.5553 -12.5547 -12.3765 -12.3760 -9.2390 -9.2383 -8.8234 -8.8222 -2.3744 -2.3446 -1.8361 -1.7924 -1.1901 -1.1900 -0.5215 -0.5120 -0.2023 -0.1557 0.0030 0.0090 0.7187 0.7346 1.1575 1.3738 1.7043 1.9144 2.3229 2.3256 3.8330 3.9531 4.3147 4.4018 8.8060 8.8294 9.6837 9.7043 k =-0.3953 0.4999-0.0000 ( 6196 PWs) bands (ev): -12.5526 -12.5521 -12.3793 -12.3787 -9.2378 -9.2370 -8.8349 -8.8338 -2.3867 -2.3563 -1.8555 -1.8108 -1.1676 -1.1675 -0.5133 -0.5029 -0.1973 -0.1496 0.0005 0.0086 0.7379 0.7546 1.1658 1.3962 1.6996 1.9209 2.3235 2.3254 3.8447 3.9634 4.3327 4.4180 8.8642 8.8884 9.7755 9.7912 k =-0.3878 0.5105-0.0000 ( 6188 PWs) bands (ev): -12.5499 -12.5493 -12.3823 -12.3817 -9.2365 -9.2357 -8.8469 -8.8457 -2.3991 -2.3685 -1.8756 -1.8304 -1.1435 -1.1434 -0.5037 -0.4922 -0.1899 -0.1410 -0.0010 0.0092 0.7581 0.7754 1.1715 1.4147 1.6937 1.9244 2.3238 2.3250 3.8604 3.9762 4.3541 4.4367 8.9262 8.9510 9.8639 9.8719 k =-0.3804 0.5212-0.0000 ( 6176 PWs) bands (ev): -12.5472 -12.5466 -12.3855 -12.3849 -9.2353 -9.2344 -8.8592 -8.8579 -2.4116 -2.3811 -1.8960 -1.8509 -1.1179 -1.1179 -0.4926 -0.4796 -0.1805 -0.1302 -0.0014 0.0109 0.7793 0.7969 1.1749 1.4291 1.6868 1.9246 2.3240 2.3242 3.8799 3.9914 4.3789 4.4578 8.9916 9.0168 9.9175 9.9198 k =-0.3729 0.5318-0.0000 ( 6188 PWs) bands (ev): -12.5445 -12.5439 -12.3889 -12.3883 -9.2342 -9.2333 -8.8717 -8.8704 -2.4239 -2.3940 -1.9164 -1.8720 -1.0910 -1.0908 -0.4801 -0.4652 -0.1694 -0.1173 -0.0007 0.0137 0.8013 0.8192 1.1759 1.4392 1.6792 1.9218 2.3231 2.3240 3.9029 4.0092 4.4065 4.4811 9.0597 9.0853 9.9306 9.9365 k =-0.3729 0.5318-0.0000 ( 6188 PWs) bands (ev): -12.5445 -12.5439 -12.3889 -12.3883 -9.2342 -9.2333 -8.8717 -8.8704 -2.4239 -2.3940 -1.9164 -1.8720 -1.0910 -1.0908 -0.4801 -0.4652 -0.1694 -0.1173 -0.0007 0.0137 0.8013 0.8192 1.1759 1.4392 1.6792 1.9218 2.3231 2.3240 3.9029 4.0092 4.4065 4.4811 9.0597 9.0853 9.9306 9.9365 k =-0.3729 0.5318 0.0133 ( 6194 PWs) bands (ev): -12.5442 -12.5436 -12.3892 -12.3886 -9.2335 -9.2326 -8.8724 -8.8711 -2.4227 -2.3930 -1.9165 -1.8721 -1.0902 -1.0900 -0.4838 -0.4690 -0.1731 -0.1224 0.0025 0.0179 0.8049 0.8228 1.1755 1.4345 1.6846 1.9228 2.3215 2.3223 3.9043 4.0100 4.4055 4.4800 9.0638 9.0894 9.9312 9.9368 k =-0.3729 0.5318 0.0266 ( 6196 PWs) bands (ev): -12.5434 -12.5428 -12.3902 -12.3896 -9.2314 -9.2305 -8.8744 -8.8732 -2.4193 -2.3899 -1.9165 -1.8727 -1.0879 -1.0875 -0.4942 -0.4800 -0.1835 -0.1363 0.0110 0.0285 0.8155 0.8336 1.1747 1.4223 1.6992 1.9255 2.3167 2.3170 3.9083 4.0124 4.4027 4.4769 9.0760 9.1019 9.9321 9.9370 k =-0.3729 0.5318 0.0398 ( 6196 PWs) bands (ev): -12.5420 -12.5415 -12.3918 -12.3912 -9.2280 -9.2271 -8.8779 -8.8767 -2.4135 -2.3847 -1.9168 -1.8738 -1.0840 -1.0832 -0.5104 -0.4967 -0.1992 -0.1557 0.0222 0.0416 0.8327 0.8509 1.1742 1.4065 1.7193 1.9296 2.3084 2.3087 3.9150 4.0163 4.3982 4.4717 9.0962 9.1226 9.9283 9.9309 k =-0.3729 0.5318 0.0531 ( 6193 PWs) bands (ev): -12.5401 -12.5396 -12.3940 -12.3934 -9.2232 -9.2224 -8.8827 -8.8815 -2.4055 -2.3774 -1.9175 -1.8756 -1.0786 -1.0774 -0.5307 -0.5174 -0.2189 -0.1786 0.0333 0.0536 0.8558 0.8741 1.1753 1.3907 1.7417 1.9343 2.2964 2.2977 3.9243 4.0217 4.3919 4.4645 9.1242 9.1511 9.9045 9.9053 k =-0.3729 0.5318 0.0664 ( 6189 PWs) bands (ev): -12.5377 -12.5371 -12.3967 -12.3962 -9.2172 -9.2164 -8.8888 -8.8876 -2.3952 -2.3681 -1.9189 -1.8785 -1.0716 -1.0698 -0.5536 -0.5403 -0.2411 -0.2034 0.0419 0.0619 0.8841 0.9023 1.1795 1.3778 1.7638 1.9387 2.2812 2.2837 3.9360 4.0286 4.3841 4.4555 9.1595 9.1871 9.8679 9.8688 k =-0.3729 0.5318 0.0797 ( 6186 PWs) bands (ev): -12.5347 -12.5342 -12.4001 -12.3996 -9.2098 -9.2091 -8.8961 -8.8950 -2.3828 -2.3568 -1.9213 -1.8827 -1.0631 -1.0607 -0.5777 -0.5640 -0.2649 -0.2291 0.0458 0.0649 0.9167 0.9348 1.1880 1.3698 1.7841 1.9420 2.2631 2.2669 3.9500 4.0369 4.3749 4.4448 9.2016 9.2301 9.8318 9.8331 k =-0.3729 0.5318 0.0930 ( 6190 PWs) bands (ev): -12.5313 -12.5308 -12.4040 -12.4035 -9.2013 -9.2007 -8.9047 -8.9036 -2.3682 -2.3436 -1.9250 -1.8887 -1.0529 -1.0499 -0.6018 -0.5875 -0.2890 -0.2547 0.0438 0.0612 0.9528 0.9707 1.2017 1.3678 1.8014 1.9436 2.2421 2.2476 3.9662 4.0464 4.3644 4.4324 9.2498 9.2794 9.7998 9.8017 k =-0.3729 0.5318 0.1063 ( 6188 PWs) bands (ev): -12.5274 -12.5269 -12.4083 -12.4079 -9.1917 -9.1911 -8.9144 -8.9133 -2.3516 -2.3285 -1.9305 -1.8967 -1.0412 -1.0375 -0.6251 -0.6100 -0.3123 -0.2793 0.0350 0.0504 0.9920 1.0094 1.2206 1.3719 1.8153 1.9428 2.2185 2.2258 3.9843 4.0573 4.3529 4.4184 9.3034 9.3340 9.7732 9.7759 k =-0.3729 0.5318 0.1195 ( 6187 PWs) bands (ev): -12.5231 -12.5226 -12.4132 -12.4128 -9.1810 -9.1805 -8.9251 -8.9241 -2.3330 -2.3116 -1.9380 -1.9070 -1.0278 -1.0235 -0.6473 -0.6314 -0.3336 -0.3019 0.0194 0.0326 1.0335 1.0503 1.2443 1.3817 1.8256 1.9396 2.1926 2.2019 4.0042 4.0692 4.3404 4.4031 9.3610 9.3927 9.7527 9.7565 k =-0.3729 0.5318 0.1328 ( 6181 PWs) bands (ev): -12.5183 -12.5179 -12.4184 -12.4181 -9.1694 -9.1689 -8.9368 -8.9359 -2.3126 -2.2930 -1.9478 -1.9198 -1.0128 -1.0080 -0.6684 -0.6520 -0.3515 -0.3213 -0.0027 0.0084 1.0768 1.0928 1.2717 1.3959 1.8326 1.9339 2.1647 2.1759 4.0254 4.0821 4.3273 4.3866 9.4212 9.4538 9.7388 9.7442 k =-0.3729 0.5318 0.1461 ( 6175 PWs) bands (ev): -12.5131 -12.5128 -12.4240 -12.4237 -9.1568 -9.1565 -8.9494 -8.9485 -2.2904 -2.2728 -1.9599 -1.9353 -0.9961 -0.9910 -0.6885 -0.6722 -0.3647 -0.3364 -0.0302 -0.0210 1.1214 1.1363 1.3013 1.4127 1.8372 1.9262 2.1351 2.1482 4.0479 4.0959 4.3134 4.3688 9.4819 9.5149 9.7317 9.7395 k =-0.3729 0.5318 0.1594 ( 6172 PWs) bands (ev): -12.5076 -12.5073 -12.4300 -12.4297 -9.1435 -9.1432 -8.9627 -8.9619 -2.2666 -2.2512 -1.9746 -1.9534 -0.9777 -0.9726 -0.7083 -0.6928 -0.3721 -0.3462 -0.0622 -0.0545 1.1666 1.1801 1.3312 1.4297 1.8406 1.9173 2.1042 2.1188 4.0714 4.1104 4.2991 4.3500 9.5405 9.5726 9.7313 9.7428 k =-0.3729 0.5318 0.1727 ( 6176 PWs) bands (ev): -12.5018 -12.5015 -12.4362 -12.4360 -9.1295 -9.1293 -8.9767 -8.9760 -2.2415 -2.2284 -1.9916 -1.9739 -0.9577 -0.9529 -0.7283 -0.7143 -0.3728 -0.3498 -0.0975 -0.0908 1.2117 1.2235 1.3592 1.4442 1.8447 1.9085 2.0724 2.0881 4.0955 4.1255 4.2842 4.3301 9.5937 9.6232 9.7370 9.7535 k =-0.3729 0.5318 0.1859 ( 6172 PWs) bands (ev): -12.4957 -12.4955 -12.4426 -12.4424 -9.1149 -9.1148 -8.9913 -8.9907 -2.2151 -2.2045 -2.0109 -1.9967 -0.9361 -0.9319 -0.7490 -0.7372 -0.3665 -0.3467 -0.1346 -0.1285 1.2560 1.2653 1.3828 1.4533 1.8516 1.9017 2.0403 2.0564 4.1200 4.1411 4.2690 4.3093 9.6391 9.6644 9.7467 9.7689 k =-0.3729 0.5318 0.1992 ( 6177 PWs) bands (ev): -12.4894 -12.4892 -12.4492 -12.4491 -9.0998 -9.0998 -9.0064 -9.0059 -2.1878 -2.1798 -2.0321 -2.0214 -0.9131 -0.9099 -0.7706 -0.7613 -0.3533 -0.3367 -0.1725 -0.1665 1.2987 1.3046 1.3995 1.4548 1.8630 1.8988 2.0088 2.0240 4.1448 4.1570 4.2535 4.2877 9.6758 9.6974 9.7566 9.7825 k =-0.3729 0.5318 0.2125 ( 6175 PWs) bands (ev): -12.4829 -12.4827 -12.4559 -12.4558 -9.0844 -9.0844 -9.0218 -9.0213 -2.1598 -2.1545 -2.0548 -2.0476 -0.8889 -0.8871 -0.7931 -0.7864 -0.3338 -0.3203 -0.2100 -0.2035 1.3387 1.3398 1.4071 1.4472 1.8801 1.9018 1.9787 1.9915 4.1696 4.1731 4.2377 4.2653 9.7052 9.7251 9.7615 9.7880 k =-0.3729 0.5318 0.2258 ( 6181 PWs) bands (ev): -12.4762 -12.4761 -12.4626 -12.4626 -9.0689 -9.0687 -9.0374 -9.0370 -2.1315 -2.1291 -2.0789 -2.0750 -0.8638 -0.8637 -0.8164 -0.8122 -0.3088 -0.2978 -0.2459 -0.2385 1.3694 1.3750 1.4045 1.4307 1.9027 1.9118 1.9515 1.9597 4.1893 4.1941 4.2217 4.2421 9.7290 9.7493 9.7584 9.7831 k =-0.3729 0.5318 0.2391 ( 6184 PWs) bands (ev): -12.4694 -12.4694 -12.4694 -12.4694 -9.0531 -9.0531 -9.0529 -9.0529 -2.1037 -2.1037 -2.1031 -2.1031 -0.8400 -0.8400 -0.8381 -0.8381 -0.2792 -0.2792 -0.2702 -0.2702 1.3915 1.3915 1.4061 1.4061 1.9287 1.9287 1.9297 1.9297 4.2056 4.2056 4.2184 4.2184 9.7471 9.7471 9.7693 9.7693 k =-0.3729 0.5318 0.2391 ( 6184 PWs) bands (ev): -12.4694 -12.4694 -12.4694 -12.4694 -9.0531 -9.0531 -9.0529 -9.0529 -2.1037 -2.1037 -2.1031 -2.1031 -0.8400 -0.8400 -0.8381 -0.8381 -0.2792 -0.2792 -0.2702 -0.2702 1.3915 1.3915 1.4061 1.4061 1.9287 1.9287 1.9297 1.9297 4.2056 4.2056 4.2184 4.2184 9.7471 9.7471 9.7693 9.7693 k =-0.3804 0.5212 0.2391 ( 6172 PWs) bands (ev): -12.4693 -12.4693 -12.4693 -12.4693 -9.0473 -9.0473 -9.0470 -9.0470 -2.1003 -2.1003 -2.0999 -2.0999 -0.8575 -0.8575 -0.8556 -0.8556 -0.2490 -0.2490 -0.2399 -0.2399 1.3659 1.3659 1.3814 1.3814 1.9010 1.9010 1.9016 1.9016 4.1890 4.1890 4.2018 4.2018 9.6998 9.6998 9.7220 9.7220 k =-0.3878 0.5105 0.2391 ( 6180 PWs) bands (ev): -12.4694 -12.4694 -12.4693 -12.4693 -9.0415 -9.0415 -9.0413 -9.0413 -2.0964 -2.0964 -2.0963 -2.0963 -0.8752 -0.8752 -0.8732 -0.8732 -0.2169 -0.2169 -0.2079 -0.2079 1.3398 1.3398 1.3561 1.3561 1.8752 1.8752 1.8752 1.8752 4.1704 4.1704 4.1832 4.1832 9.6579 9.6579 9.6800 9.6800 k =-0.3953 0.4999 0.2391 ( 6176 PWs) bands (ev): -12.4695 -12.4695 -12.4694 -12.4694 -9.0360 -9.0360 -9.0357 -9.0357 -2.0924 -2.0924 -2.0922 -2.0922 -0.8925 -0.8925 -0.8906 -0.8906 -0.1838 -0.1838 -0.1747 -0.1747 1.3137 1.3137 1.3307 1.3307 1.8509 1.8509 1.8513 1.8513 4.1501 4.1501 4.1627 4.1627 9.6212 9.6212 9.6432 9.6432 k =-0.4028 0.4892 0.2391 ( 6180 PWs) bands (ev): -12.4697 -12.4697 -12.4696 -12.4696 -9.0307 -9.0307 -9.0304 -9.0304 -2.0881 -2.0881 -2.0878 -2.0878 -0.9094 -0.9094 -0.9076 -0.9076 -0.1502 -0.1502 -0.1411 -0.1411 1.2878 1.2878 1.3052 1.3052 1.8286 1.8286 1.8294 1.8294 4.1283 4.1283 4.1406 4.1406 9.5893 9.5893 9.6110 9.6110 k =-0.4103 0.4785 0.2391 ( 6180 PWs) bands (ev): -12.4700 -12.4700 -12.4699 -12.4699 -9.0256 -9.0256 -9.0253 -9.0253 -2.0836 -2.0836 -2.0831 -2.0831 -0.9256 -0.9256 -0.9238 -0.9238 -0.1168 -0.1168 -0.1077 -0.1077 1.2624 1.2624 1.2801 1.2801 1.8083 1.8083 1.8094 1.8094 4.1054 4.1054 4.1173 4.1173 9.5620 9.5620 9.5832 9.5832 k =-0.4178 0.4679 0.2391 ( 6182 PWs) bands (ev): -12.4703 -12.4703 -12.4702 -12.4702 -9.0208 -9.0208 -9.0206 -9.0206 -2.0790 -2.0790 -2.0783 -2.0783 -0.9408 -0.9408 -0.9392 -0.9392 -0.0840 -0.0840 -0.0749 -0.0749 1.2379 1.2379 1.2557 1.2557 1.7900 1.7900 1.7914 1.7914 4.0818 4.0818 4.0932 4.0932 9.5387 9.5387 9.5593 9.5593 k =-0.4252 0.4572 0.2391 ( 6182 PWs) bands (ev): -12.4707 -12.4707 -12.4706 -12.4706 -9.0163 -9.0163 -9.0161 -9.0161 -2.0742 -2.0742 -2.0735 -2.0735 -0.9551 -0.9551 -0.9535 -0.9535 -0.0523 -0.0523 -0.0434 -0.0434 1.2146 1.2146 1.2322 1.2322 1.7737 1.7737 1.7753 1.7753 4.0578 4.0578 4.0687 4.0687 9.5191 9.5191 9.5388 9.5388 k =-0.4327 0.4465 0.2391 ( 6182 PWs) bands (ev): -12.4711 -12.4711 -12.4710 -12.4710 -9.0122 -9.0122 -9.0120 -9.0120 -2.0695 -2.0695 -2.0687 -2.0687 -0.9682 -0.9682 -0.9668 -0.9668 -0.0222 -0.0222 -0.0136 -0.0136 1.1929 1.1929 1.2101 1.2101 1.7594 1.7594 1.7610 1.7610 4.0341 4.0341 4.0442 4.0442 9.5026 9.5026 9.5213 9.5213 k =-0.4402 0.4359 0.2391 ( 6194 PWs) bands (ev): -12.4714 -12.4714 -12.4714 -12.4714 -9.0084 -9.0084 -9.0082 -9.0082 -2.0649 -2.0649 -2.0641 -2.0641 -0.9801 -0.9801 -0.9788 -0.9788 0.0058 0.0058 0.0141 0.0141 1.1730 1.1730 1.1894 1.1894 1.7468 1.7468 1.7485 1.7485 4.0111 4.0111 4.0204 4.0204 9.4890 9.4890 9.5063 9.5063 k =-0.4477 0.4252 0.2391 ( 6194 PWs) bands (ev): -12.4718 -12.4718 -12.4718 -12.4718 -9.0050 -9.0050 -9.0048 -9.0048 -2.0605 -2.0605 -2.0597 -2.0597 -0.9908 -0.9908 -0.9896 -0.9896 0.0315 0.0315 0.0393 0.0393 1.1553 1.1553 1.1706 1.1706 1.7361 1.7361 1.7377 1.7377 3.9893 3.9893 3.9977 3.9977 9.4778 9.4778 9.4936 9.4936 k =-0.4551 0.4145 0.2391 ( 6194 PWs) bands (ev): -12.4722 -12.4722 -12.4721 -12.4721 -9.0020 -9.0020 -9.0019 -9.0019 -2.0564 -2.0564 -2.0557 -2.0557 -1.0001 -1.0001 -0.9991 -0.9991 0.0545 0.0545 0.0616 0.0616 1.1399 1.1399 1.1539 1.1539 1.7269 1.7269 1.7285 1.7285 3.9693 3.9693 3.9767 3.9767 9.4687 9.4687 9.4827 9.4827 k =-0.4626 0.4039 0.2391 ( 6194 PWs) bands (ev): -12.4725 -12.4725 -12.4724 -12.4724 -8.9995 -8.9995 -8.9993 -8.9993 -2.0528 -2.0528 -2.0522 -2.0522 -1.0080 -1.0080 -1.0071 -1.0071 0.0745 0.0745 0.0808 0.0808 1.1270 1.1270 1.1392 1.1392 1.7194 1.7194 1.7208 1.7208 3.9516 3.9516 3.9579 3.9579 9.4616 9.4616 9.4736 9.4736 k =-0.4701 0.3932 0.2391 ( 6190 PWs) bands (ev): -12.4727 -12.4727 -12.4727 -12.4727 -8.9973 -8.9973 -8.9972 -8.9972 -2.0496 -2.0496 -2.0491 -2.0491 -1.0145 -1.0145 -1.0138 -1.0138 0.0913 0.0913 0.0966 0.0966 1.1167 1.1167 1.1269 1.1269 1.7134 1.7134 1.7146 1.7146 3.9365 3.9365 3.9416 3.9416 9.4562 9.4562 9.4660 9.4660 k =-0.4776 0.3826 0.2391 ( 6186 PWs) bands (ev): -12.4729 -12.4729 -12.4729 -12.4729 -8.9957 -8.9957 -8.9956 -8.9956 -2.0471 -2.0471 -2.0467 -2.0467 -1.0196 -1.0196 -1.0190 -1.0190 0.1047 0.1047 0.1088 0.1088 1.1090 1.1090 1.1169 1.1169 1.7088 1.7088 1.7097 1.7097 3.9245 3.9245 3.9284 3.9284 9.4524 9.4524 9.4599 9.4599 k =-0.4850 0.3719 0.2391 ( 6190 PWs) bands (ev): -12.4731 -12.4731 -12.4731 -12.4731 -8.9945 -8.9945 -8.9944 -8.9944 -2.0452 -2.0452 -2.0449 -2.0449 -1.0232 -1.0232 -1.0228 -1.0228 0.1146 0.1146 0.1174 0.1174 1.1039 1.1039 1.1093 1.1093 1.7056 1.7056 1.7062 1.7062 3.9158 3.9158 3.9185 3.9185 9.4501 9.4501 9.4552 9.4552 k =-0.4925 0.3612 0.2391 ( 6192 PWs) bands (ev): -12.4732 -12.4732 -12.4732 -12.4732 -8.9937 -8.9937 -8.9937 -8.9937 -2.0440 -2.0440 -2.0439 -2.0439 -1.0253 -1.0253 -1.0251 -1.0251 0.1209 0.1209 0.1223 0.1223 1.1015 1.1015 1.1042 1.1042 1.7038 1.7038 1.7041 1.7041 3.9108 3.9108 3.9122 3.9122 9.4493 9.4493 9.4518 9.4518 k =-0.5000 0.3506 0.2391 ( 6184 PWs) bands (ev): -12.4732 -12.4732 -12.4732 -12.4732 -8.9935 -8.9935 -8.9935 -8.9935 -2.0436 -2.0436 -2.0436 -2.0436 -1.0260 -1.0260 -1.0260 -1.0260 0.1234 0.1234 0.1234 0.1234 1.1016 1.1016 1.1016 1.1016 1.7033 1.7033 1.7033 1.7033 3.9096 3.9096 3.9096 3.9096 9.4499 9.4499 9.4499 9.4499 k =-0.5000 0.3506 0.2391 ( 6184 PWs) bands (ev): -12.4732 -12.4732 -12.4732 -12.4732 -8.9935 -8.9935 -8.9935 -8.9935 -2.0436 -2.0436 -2.0436 -2.0436 -1.0260 -1.0260 -1.0260 -1.0260 0.1234 0.1234 0.1234 0.1234 1.1016 1.1016 1.1016 1.1016 1.7033 1.7033 1.7033 1.7033 3.9096 3.9096 3.9096 3.9096 9.4499 9.4499 9.4499 9.4499 k =-0.5000 0.3506 0.2258 ( 6192 PWs) bands (ev): -12.4825 -12.4825 -12.4638 -12.4638 -9.0156 -9.0156 -8.9714 -8.9714 -2.0669 -2.0669 -2.0195 -2.0195 -1.0572 -1.0572 -0.9935 -0.9935 0.1075 0.1075 0.1368 0.1368 1.0713 1.0713 1.1292 1.1292 1.6585 1.6585 1.7513 1.7513 3.8916 3.8916 3.9305 3.9305 9.4020 9.4020 9.4825 9.4825 k =-0.5000 0.3506 0.2125 ( 6200 PWs) bands (ev): -12.4916 -12.4916 -12.4545 -12.4545 -9.0375 -9.0375 -8.9495 -8.9495 -2.0893 -2.0893 -1.9947 -1.9947 -1.0871 -1.0871 -0.9601 -0.9601 0.0896 0.0896 0.1474 0.1474 1.0397 1.0397 1.1525 1.1525 1.6190 1.6190 1.8011 1.8011 3.8765 3.8765 3.9540 3.9540 9.3412 9.3412 9.4989 9.4989 k =-0.5000 0.3506 0.1992 ( 6196 PWs) bands (ev): -12.5006 -12.5006 -12.4451 -12.4451 -9.0591 -9.0591 -8.9280 -8.9280 -2.1106 -2.1106 -1.9694 -1.9694 -1.1157 -1.1157 -0.9258 -0.9258 0.0702 0.0702 0.1547 0.1547 1.0074 1.0074 1.1693 1.1693 1.5871 1.5871 1.8515 1.8515 3.8645 3.8645 3.9799 3.9799 9.2704 9.2704 9.4996 9.4996 k =-0.5000 0.3506 0.1859 ( 6188 PWs) bands (ev): -12.5092 -12.5092 -12.4359 -12.4359 -9.0803 -9.0803 -8.9070 -8.9070 -2.1309 -2.1309 -1.9437 -1.9437 -1.1427 -1.1427 -0.8909 -0.8909 0.0497 0.0497 0.1587 0.1587 0.9749 0.9749 1.1773 1.1773 1.5656 1.5656 1.9017 1.9017 3.8556 3.8556 4.0078 4.0078 9.1930 9.1930 9.4857 9.4857 k =-0.5000 0.3506 0.1727 ( 6188 PWs) bands (ev): -12.5175 -12.5175 -12.4269 -12.4269 -9.1008 -9.1008 -8.8866 -8.8866 -2.1499 -2.1499 -1.9179 -1.9179 -1.1682 -1.1682 -0.8556 -0.8556 0.0288 0.0288 0.1593 0.1593 0.9422 0.9422 1.1753 1.1753 1.5558 1.5558 1.9509 1.9509 3.8496 3.8496 4.0373 4.0373 9.1120 9.1120 9.4595 9.4595 k =-0.5000 0.3506 0.1594 ( 6196 PWs) bands (ev): -12.5253 -12.5253 -12.4181 -12.4181 -9.1205 -9.1205 -8.8670 -8.8670 -2.1678 -2.1678 -1.8922 -1.8922 -1.1920 -1.1920 -0.8202 -0.8202 0.0080 0.0080 0.1565 0.1565 0.9093 0.9093 1.1643 1.1643 1.5574 1.5574 1.9986 1.9986 3.8463 3.8463 4.0680 4.0680 9.0302 9.0302 9.4234 9.4234 k =-0.5000 0.3506 0.1461 ( 6186 PWs) bands (ev): -12.5328 -12.5328 -12.4098 -12.4098 -9.1393 -9.1393 -8.8484 -8.8484 -2.1843 -2.1843 -1.8668 -1.8668 -1.2141 -1.2141 -0.7851 -0.7851 -0.0123 -0.0123 0.1507 0.1507 0.8758 0.8758 1.1470 1.1470 1.5681 1.5681 2.0444 2.0444 3.8455 3.8455 4.0992 4.0992 8.9497 8.9497 9.3800 9.3800 k =-0.5000 0.3506 0.1328 ( 6182 PWs) bands (ev): -12.5397 -12.5397 -12.4018 -12.4018 -9.1570 -9.1570 -8.8309 -8.8309 -2.1994 -2.1994 -1.8420 -1.8420 -1.2344 -1.2344 -0.7506 -0.7506 -0.0315 -0.0315 0.1424 0.1424 0.8415 0.8415 1.1267 1.1267 1.5848 1.5848 2.0876 2.0876 3.8470 3.8470 4.1306 4.1306 8.8723 8.8723 9.3319 9.3319 k =-0.5000 0.3506 0.1195 ( 6186 PWs) bands (ev): -12.5462 -12.5462 -12.3943 -12.3943 -9.1734 -9.1734 -8.8147 -8.8147 -2.2132 -2.2132 -1.8180 -1.8180 -1.2530 -1.2530 -0.7173 -0.7173 -0.0490 -0.0490 0.1320 0.1320 0.8062 0.8062 1.1063 1.1063 1.6048 1.6048 2.1280 2.1280 3.8502 3.8502 4.1615 4.1615 8.7993 8.7993 9.2813 9.2813 k =-0.5000 0.3506 0.1063 ( 6198 PWs) bands (ev): -12.5520 -12.5520 -12.3875 -12.3875 -9.1885 -9.1885 -8.7998 -8.7998 -2.2256 -2.2256 -1.7952 -1.7952 -1.2697 -1.2697 -0.6857 -0.6857 -0.0644 -0.0644 0.1203 0.1203 0.7703 0.7703 1.0875 1.0875 1.6260 1.6260 2.1651 2.1651 3.8548 3.8548 4.1913 4.1913 8.7318 8.7318 9.2305 9.2305 k =-0.5000 0.3506 0.0930 ( 6188 PWs) bands (ev): -12.5572 -12.5572 -12.3812 -12.3812 -9.2021 -9.2021 -8.7864 -8.7864 -2.2366 -2.2366 -1.7740 -1.7740 -1.2845 -1.2845 -0.6564 -0.6564 -0.0774 -0.0774 0.1079 0.1079 0.7342 0.7342 1.0712 1.0712 1.6470 1.6470 2.1987 2.1987 3.8604 3.8604 4.2194 4.2194 8.6708 8.6708 9.1812 9.1812 k =-0.5000 0.3506 0.0797 ( 6190 PWs) bands (ev): -12.5618 -12.5618 -12.3757 -12.3757 -9.2142 -9.2142 -8.7745 -8.7745 -2.2461 -2.2461 -1.7547 -1.7547 -1.2974 -1.2974 -0.6300 -0.6300 -0.0876 -0.0876 0.0956 0.0956 0.6990 0.6990 1.0578 1.0578 1.6668 1.6668 2.2284 2.2284 3.8665 3.8665 4.2453 4.2453 8.6167 8.6167 9.1351 9.1351 k =-0.5000 0.3506 0.0664 ( 6194 PWs) bands (ev): -12.5658 -12.5658 -12.3709 -12.3709 -9.2246 -9.2246 -8.7643 -8.7643 -2.2542 -2.2542 -1.7375 -1.7375 -1.3084 -1.3084 -0.6070 -0.6070 -0.0950 -0.0950 0.0839 0.0839 0.6658 0.6658 1.0471 1.0471 1.6846 1.6846 2.2540 2.2540 3.8725 3.8725 4.2682 4.2682 8.5703 8.5703 9.0937 9.0937 k =-0.5000 0.3506 0.0531 ( 6206 PWs) bands (ev): -12.5690 -12.5690 -12.3669 -12.3669 -9.2332 -9.2332 -8.7559 -8.7559 -2.2608 -2.2608 -1.7229 -1.7229 -1.3175 -1.3175 -0.5879 -0.5879 -0.0998 -0.0998 0.0736 0.0736 0.6359 0.6359 1.0389 1.0389 1.6998 1.6998 2.2753 2.2753 3.8782 3.8782 4.2878 4.2878 8.5318 8.5318 9.0581 9.0581 k =-0.5000 0.3506 0.0398 ( 6204 PWs) bands (ev): -12.5716 -12.5716 -12.3637 -12.3637 -9.2399 -9.2399 -8.7492 -8.7492 -2.2659 -2.2659 -1.7112 -1.7112 -1.3245 -1.3245 -0.5730 -0.5730 -0.1024 -0.1024 0.0651 0.0651 0.6107 0.6107 1.0328 1.0328 1.7120 1.7120 2.2921 2.2921 3.8830 3.8830 4.3036 4.3036 8.5015 8.5015 9.0294 9.0294 k =-0.5000 0.3506 0.0266 ( 6202 PWs) bands (ev): -12.5734 -12.5734 -12.3615 -12.3615 -9.2448 -9.2448 -8.7444 -8.7444 -2.2696 -2.2696 -1.7026 -1.7026 -1.3296 -1.3296 -0.5623 -0.5623 -0.1034 -0.1034 0.0588 0.0588 0.5915 0.5915 1.0287 1.0287 1.7209 1.7209 2.3041 2.3041 3.8867 3.8867 4.3152 4.3152 8.4798 8.4798 9.0083 9.0083 k =-0.5000 0.3506 0.0133 ( 6208 PWs) bands (ev): -12.5745 -12.5745 -12.3601 -12.3601 -9.2477 -9.2477 -8.7416 -8.7416 -2.2718 -2.2718 -1.6974 -1.6974 -1.3326 -1.3326 -0.5560 -0.5560 -0.1037 -0.1037 0.0549 0.0549 0.5794 0.5794 1.0263 1.0263 1.7264 1.7264 2.3114 2.3114 3.8890 3.8890 4.3223 4.3223 8.4667 8.4667 8.9954 8.9954 k =-0.5000 0.3506 0.0000 ( 6212 PWs) bands (ev): -12.5749 -12.5749 -12.3596 -12.3596 -9.2487 -9.2487 -8.7406 -8.7406 -2.2725 -2.2725 -1.6956 -1.6956 -1.3337 -1.3337 -0.5539 -0.5539 -0.1037 -0.1037 0.0536 0.0536 0.5753 0.5753 1.0255 1.0255 1.7282 1.7282 2.3139 2.3139 3.8898 3.8898 4.3246 4.3246 8.4623 8.4623 8.9910 8.9910 k = 0.0000 0.0000 0.2391 ( 6194 PWs) bands (ev): -12.6416 -12.6416 -12.6416 -12.6416 -9.1670 -9.1670 -9.1670 -9.1670 -1.9794 -1.9794 -1.9794 -1.9794 0.3027 0.3027 0.3027 0.3027 0.7712 0.7712 0.7712 0.7712 1.3030 1.3030 1.3030 1.3030 2.3717 2.3717 2.3717 2.3717 4.1281 4.1281 4.1281 4.1281 8.6428 8.6428 8.6428 8.6428 k =-0.0111 0.0078 0.2391 ( 6186 PWs) bands (ev): -12.6415 -12.6415 -12.6414 -12.6414 -9.1668 -9.1668 -9.1667 -9.1667 -1.9804 -1.9804 -1.9786 -1.9786 0.2980 0.2980 0.3056 0.3056 0.7582 0.7582 0.7793 0.7793 1.2894 1.2894 1.3176 1.3176 2.3657 2.3657 2.3753 2.3753 4.1217 4.1217 4.1351 4.1351 8.6426 8.6426 8.6490 8.6490 k =-0.0222 0.0156 0.2391 ( 6192 PWs) bands (ev): -12.6409 -12.6409 -12.6408 -12.6408 -9.1662 -9.1662 -9.1661 -9.1661 -1.9817 -1.9817 -1.9781 -1.9781 0.2914 0.2914 0.3067 0.3067 0.7407 0.7407 0.7823 0.7823 1.2769 1.2769 1.3329 1.3329 2.3571 2.3571 2.3764 2.3764 4.1161 4.1161 4.1426 4.1426 8.6483 8.6483 8.6610 8.6610 k =-0.0333 0.0234 0.2391 ( 6176 PWs) bands (ev): -12.6399 -12.6399 -12.6398 -12.6398 -9.1653 -9.1653 -9.1651 -9.1651 -1.9832 -1.9832 -1.9779 -1.9779 0.2829 0.2829 0.3059 0.3059 0.7192 0.7192 0.7800 0.7800 1.2656 1.2656 1.3484 1.3484 2.3460 2.3460 2.3752 2.3752 4.1113 4.1113 4.1503 4.1503 8.6601 8.6601 8.6789 8.6789 k =-0.0444 0.0312 0.2391 ( 6168 PWs) bands (ev): -12.6385 -12.6385 -12.6384 -12.6384 -9.1640 -9.1640 -9.1638 -9.1638 -1.9850 -1.9850 -1.9779 -1.9779 0.2724 0.2724 0.3033 0.3033 0.6943 0.6943 0.7728 0.7728 1.2555 1.2555 1.3637 1.3637 2.3324 2.3324 2.3721 2.3721 4.1072 4.1072 4.1582 4.1582 8.6778 8.6778 8.7026 8.7026 k =-0.0556 0.0390 0.2391 ( 6160 PWs) bands (ev): -12.6368 -12.6368 -12.6366 -12.6366 -9.1622 -9.1622 -9.1620 -9.1620 -1.9869 -1.9869 -1.9781 -1.9781 0.2599 0.2599 0.2986 0.2986 0.6664 0.6664 0.7609 0.7609 1.2463 1.2463 1.3786 1.3786 2.3166 2.3166 2.3671 2.3671 4.1039 4.1039 4.1658 4.1658 8.7016 8.7016 8.7320 8.7320 k =-0.0667 0.0467 0.2391 ( 6156 PWs) bands (ev): -12.6347 -12.6347 -12.6344 -12.6344 -9.1602 -9.1602 -9.1599 -9.1599 -1.9891 -1.9891 -1.9786 -1.9786 0.2452 0.2452 0.2918 0.2918 0.6363 0.6363 0.7449 0.7449 1.2375 1.2375 1.3926 1.3926 2.2987 2.2987 2.3607 2.3607 4.1013 4.1013 4.1731 4.1731 8.7313 8.7313 8.7670 8.7670 k =-0.0778 0.0545 0.2391 ( 6164 PWs) bands (ev): -12.6322 -12.6322 -12.6318 -12.6318 -9.1577 -9.1577 -9.1574 -9.1574 -1.9915 -1.9915 -1.9793 -1.9793 0.2282 0.2282 0.2826 0.2826 0.6045 0.6045 0.7254 0.7254 1.2289 1.2289 1.4054 1.4054 2.2790 2.2790 2.3532 2.3532 4.0991 4.0991 4.1798 4.1798 8.7670 8.7670 8.8076 8.8076 k =-0.0889 0.0623 0.2391 ( 6154 PWs) bands (ev): -12.6293 -12.6293 -12.6289 -12.6289 -9.1549 -9.1549 -9.1546 -9.1546 -1.9941 -1.9941 -1.9802 -1.9802 0.2089 0.2089 0.2707 0.2707 0.5717 0.5717 0.7032 0.7032 1.2199 1.2199 1.4169 1.4169 2.2576 2.2576 2.3448 2.3448 4.0974 4.0974 4.1856 4.1856 8.8086 8.8086 8.8535 8.8535 k =-0.1000 0.0701 0.2391 ( 6146 PWs) bands (ev): -12.6261 -12.6261 -12.6257 -12.6257 -9.1518 -9.1518 -9.1514 -9.1514 -1.9968 -1.9968 -1.9814 -1.9814 0.1871 0.1871 0.2557 0.2557 0.5389 0.5389 0.6789 0.6789 1.2102 1.2102 1.4267 1.4267 2.2349 2.2349 2.3358 2.3358 4.0958 4.0958 4.1905 4.1905 8.8558 8.8558 8.9047 8.9047 k =-0.1111 0.0779 0.2391 ( 6168 PWs) bands (ev): -12.6226 -12.6226 -12.6221 -12.6221 -9.1483 -9.1483 -9.1479 -9.1479 -1.9997 -1.9997 -1.9828 -1.9828 0.1626 0.1626 0.2371 0.2371 0.5066 0.5066 0.6532 0.6532 1.1997 1.1997 1.4346 1.4346 2.2112 2.2112 2.3265 2.3265 4.0943 4.0943 4.1941 4.1941 8.9086 8.9086 8.9608 8.9608 k =-0.1222 0.0857 0.2391 ( 6162 PWs) bands (ev): -12.6187 -12.6187 -12.6183 -12.6183 -9.1445 -9.1445 -9.1441 -9.1441 -2.0027 -2.0027 -1.9843 -1.9843 0.1355 0.1355 0.2144 0.2144 0.4758 0.4758 0.6267 0.6267 1.1882 1.1882 1.4406 1.4406 2.1867 2.1867 2.3169 2.3169 4.0927 4.0927 4.1965 4.1965 8.9666 8.9666 9.0216 9.0216 k =-0.1333 0.0935 0.2391 ( 6158 PWs) bands (ev): -12.6146 -12.6146 -12.6141 -12.6141 -9.1404 -9.1404 -9.1399 -9.1399 -2.0058 -2.0058 -1.9860 -1.9860 0.1057 0.1057 0.1872 0.1872 0.4472 0.4472 0.5999 0.5999 1.1756 1.1756 1.4445 1.4445 2.1619 2.1619 2.3071 2.3071 4.0909 4.0909 4.1975 4.1975 9.0297 9.0297 9.0867 9.0867 k =-0.1444 0.1013 0.2391 ( 6174 PWs) bands (ev): -12.6101 -12.6101 -12.6096 -12.6096 -9.1361 -9.1361 -9.1355 -9.1355 -2.0090 -2.0090 -1.9878 -1.9878 0.0731 0.0731 0.1553 0.1553 0.4211 0.4211 0.5731 0.5731 1.1620 1.1620 1.4463 1.4463 2.1370 2.1370 2.2971 2.2971 4.0886 4.0886 4.1971 4.1971 9.0971 9.0971 9.1555 9.1555 k =-0.1556 0.1091 0.2391 ( 6166 PWs) bands (ev): -12.6055 -12.6055 -12.6049 -12.6049 -9.1314 -9.1314 -9.1309 -9.1309 -2.0122 -2.0122 -1.9898 -1.9898 0.0379 0.0379 0.1190 0.1190 0.3977 0.3977 0.5468 0.5468 1.1475 1.1475 1.4459 1.4459 2.1121 2.1121 2.2870 2.2870 4.0859 4.0859 4.1953 4.1953 9.1684 9.1684 9.2272 9.2272 k =-0.1667 0.1169 0.2391 ( 6182 PWs) bands (ev): -12.6006 -12.6006 -12.6000 -12.6000 -9.1265 -9.1265 -9.1259 -9.1259 -2.0155 -2.0155 -1.9919 -1.9919 0.0002 0.0002 0.0788 0.0788 0.3767 0.3767 0.5211 0.5211 1.1324 1.1324 1.4434 1.4434 2.0876 2.0876 2.2766 2.2766 4.0826 4.0826 4.1920 4.1920 9.2427 9.2427 9.3010 9.3010 k =-0.1778 0.1246 0.2391 ( 6176 PWs) bands (ev): -12.5954 -12.5954 -12.5948 -12.5948 -9.1214 -9.1214 -9.1208 -9.1208 -2.0187 -2.0187 -1.9940 -1.9940 -0.0399 -0.0399 0.0351 0.0351 0.3577 0.3577 0.4963 0.4963 1.1167 1.1167 1.4388 1.4388 2.0636 2.0636 2.2659 2.2659 4.0786 4.0786 4.1873 4.1873 9.3188 9.3188 9.3756 9.3756 k =-0.1889 0.1324 0.2391 ( 6188 PWs) bands (ev): -12.5901 -12.5901 -12.5895 -12.5895 -9.1161 -9.1161 -9.1155 -9.1155 -2.0220 -2.0220 -1.9963 -1.9963 -0.0820 -0.0820 -0.0112 -0.0112 0.3405 0.3405 0.4724 0.4724 1.1008 1.1008 1.4324 1.4324 2.0402 2.0402 2.2547 2.2547 4.0740 4.0740 4.1813 4.1813 9.3949 9.3949 9.4493 9.4493 k =-0.2000 0.1402 0.2391 ( 6192 PWs) bands (ev): -12.5847 -12.5847 -12.5840 -12.5840 -9.1106 -9.1106 -9.1099 -9.1099 -2.0252 -2.0252 -1.9986 -1.9986 -0.1260 -0.1260 -0.0596 -0.0596 0.3246 0.3246 0.4494 0.4494 1.0849 1.0849 1.4243 1.4243 2.0173 2.0173 2.2430 2.2430 4.0688 4.0688 4.1740 4.1740 9.4690 9.4690 9.5201 9.5201 k =-0.2111 0.1480 0.2391 ( 6192 PWs) bands (ev): -12.5791 -12.5791 -12.5784 -12.5784 -9.1049 -9.1049 -9.1043 -9.1043 -2.0284 -2.0284 -2.0009 -2.0009 -0.1715 -0.1715 -0.1096 -0.1096 0.3097 0.3097 0.4273 0.4273 1.0693 1.0693 1.4147 1.4147 1.9951 1.9951 2.2307 2.2307 4.0628 4.0628 4.1656 4.1656 9.5381 9.5381 9.5853 9.5853 k =-0.2222 0.1558 0.2391 ( 6192 PWs) bands (ev): -12.5733 -12.5733 -12.5727 -12.5727 -9.0991 -9.0991 -9.0984 -9.0984 -2.0314 -2.0314 -2.0032 -2.0032 -0.2182 -0.2182 -0.1606 -0.1606 0.2956 0.2956 0.4062 0.4062 1.0540 1.0540 1.4039 1.4039 1.9734 1.9734 2.2175 2.2175 4.0563 4.0563 4.1561 4.1561 9.5992 9.5992 9.6422 9.6422 k =-0.2333 0.1636 0.2391 ( 6184 PWs) bands (ev): -12.5675 -12.5675 -12.5669 -12.5669 -9.0932 -9.0932 -9.0925 -9.0925 -2.0344 -2.0344 -2.0056 -2.0056 -0.2658 -0.2658 -0.2123 -0.2123 0.2822 0.2822 0.3860 0.3860 1.0394 1.0394 1.3921 1.3921 1.9521 1.9521 2.2036 2.2036 4.0492 4.0492 4.1458 4.1458 9.6493 9.6493 9.6880 9.6880 k =-0.2444 0.1714 0.2391 ( 6188 PWs) bands (ev): -12.5617 -12.5617 -12.5610 -12.5610 -9.0872 -9.0872 -9.0865 -9.0865 -2.0372 -2.0372 -2.0079 -2.0079 -0.3139 -0.3139 -0.2643 -0.2643 0.2693 0.2693 0.3666 0.3666 1.0257 1.0257 1.3797 1.3797 1.9313 1.9313 2.1886 2.1886 4.0416 4.0416 4.1346 4.1346 9.6863 9.6863 9.7205 9.7205 k =-0.2556 0.1792 0.2391 ( 6176 PWs) bands (ev): -12.5558 -12.5558 -12.5551 -12.5551 -9.0812 -9.0812 -9.0805 -9.0805 -2.0398 -2.0398 -2.0101 -2.0101 -0.3624 -0.3624 -0.3163 -0.3163 0.2569 0.2569 0.3480 0.3480 1.0130 1.0130 1.3670 1.3670 1.9107 1.9107 2.1728 2.1728 4.0336 4.0336 4.1227 4.1227 9.7092 9.7092 9.7390 9.7390 k =-0.2667 0.1870 0.2391 ( 6180 PWs) bands (ev): -12.5499 -12.5499 -12.5493 -12.5493 -9.0751 -9.0751 -9.0744 -9.0744 -2.0423 -2.0423 -2.0123 -2.0123 -0.4108 -0.4108 -0.3680 -0.3680 0.2450 0.2450 0.3302 0.3302 1.0014 1.0014 1.3540 1.3540 1.8904 1.8904 2.1559 2.1559 4.0252 4.0252 4.1103 4.1103 9.7187 9.7187 9.7442 9.7442 k =-0.2778 0.1948 0.2391 ( 6180 PWs) bands (ev): -12.5441 -12.5441 -12.5434 -12.5434 -9.0691 -9.0691 -9.0684 -9.0684 -2.0446 -2.0446 -2.0145 -2.0145 -0.4589 -0.4589 -0.4191 -0.4191 0.2336 0.2336 0.3131 0.3131 0.9912 0.9912 1.3412 1.3412 1.8703 1.8703 2.1379 2.1379 4.0165 4.0165 4.0975 4.0975 9.7166 9.7166 9.7384 9.7384 k =-0.2889 0.2025 0.2391 ( 6180 PWs) bands (ev): -12.5383 -12.5383 -12.5377 -12.5377 -9.0631 -9.0631 -9.0624 -9.0624 -2.0467 -2.0467 -2.0165 -2.0165 -0.5064 -0.5064 -0.4694 -0.4694 0.2225 0.2225 0.2968 0.2968 0.9824 0.9824 1.3286 1.3286 1.8503 1.8503 2.1190 2.1190 4.0077 4.0077 4.0845 4.0845 9.7056 9.7056 9.7243 9.7243 k =-0.3000 0.2103 0.2391 ( 6170 PWs) bands (ev): -12.5326 -12.5326 -12.5320 -12.5320 -9.0571 -9.0571 -9.0565 -9.0565 -2.0486 -2.0486 -2.0185 -2.0185 -0.5532 -0.5532 -0.5186 -0.5186 0.2120 0.2120 0.2811 0.2811 0.9751 0.9751 1.3163 1.3163 1.8305 1.8305 2.0991 2.0991 3.9988 3.9988 4.0712 4.0712 9.6884 9.6884 9.7049 9.7049 k =-0.3111 0.2181 0.2391 ( 6168 PWs) bands (ev): -12.5270 -12.5270 -12.5264 -12.5264 -9.0513 -9.0513 -9.0506 -9.0506 -2.0502 -2.0502 -2.0204 -2.0204 -0.5988 -0.5988 -0.5665 -0.5665 0.2018 0.2018 0.2661 0.2661 0.9694 0.9694 1.3046 1.3046 1.8110 1.8110 2.0782 2.0782 3.9898 3.9898 4.0580 4.0580 9.6675 9.6675 9.6824 9.6824 k =-0.3222 0.2259 0.2391 ( 6184 PWs) bands (ev): -12.5216 -12.5216 -12.5210 -12.5210 -9.0456 -9.0456 -9.0449 -9.0449 -2.0515 -2.0515 -2.0222 -2.0222 -0.6432 -0.6432 -0.6130 -0.6130 0.1922 0.1922 0.2519 0.2519 0.9653 0.9653 1.2933 1.2933 1.7917 1.7917 2.0565 2.0565 3.9810 3.9810 4.0448 4.0448 9.6448 9.6448 9.6584 9.6584 k =-0.3333 0.2337 0.2391 ( 6176 PWs) bands (ev): -12.5164 -12.5164 -12.5158 -12.5158 -9.0400 -9.0400 -9.0394 -9.0394 -2.0527 -2.0527 -2.0239 -2.0239 -0.6861 -0.6861 -0.6577 -0.6577 0.1830 0.1830 0.2383 0.2383 0.9630 0.9630 1.2826 1.2826 1.7730 1.7730 2.0340 2.0340 3.9723 3.9723 4.0318 4.0318 9.6216 9.6216 9.6343 9.6343 k =-0.3444 0.2415 0.2391 ( 6180 PWs) bands (ev): -12.5113 -12.5113 -12.5107 -12.5107 -9.0346 -9.0346 -9.0340 -9.0340 -2.0535 -2.0535 -2.0255 -2.0255 -0.7272 -0.7272 -0.7006 -0.7006 0.1744 0.1744 0.2254 0.2254 0.9623 0.9623 1.2723 1.2723 1.7549 1.7549 2.0108 2.0108 3.9639 3.9639 4.0191 4.0191 9.5989 9.5989 9.6108 9.6108 k =-0.3556 0.2493 0.2391 ( 6186 PWs) bands (ev): -12.5065 -12.5065 -12.5059 -12.5059 -9.0295 -9.0295 -9.0289 -9.0289 -2.0541 -2.0541 -2.0270 -2.0270 -0.7664 -0.7664 -0.7415 -0.7415 0.1664 0.1664 0.2132 0.2132 0.9633 0.9633 1.2624 1.2624 1.7377 1.7377 1.9870 1.9870 3.9558 3.9558 4.0068 4.0068 9.5773 9.5773 9.5884 9.5884 k =-0.3667 0.2571 0.2391 ( 6190 PWs) bands (ev): -12.5019 -12.5019 -12.5014 -12.5014 -9.0246 -9.0246 -9.0240 -9.0240 -2.0544 -2.0544 -2.0284 -2.0284 -0.8034 -0.8034 -0.7802 -0.7802 0.1589 0.1589 0.2017 0.2017 0.9660 0.9660 1.2527 1.2527 1.7216 1.7216 1.9629 1.9629 3.9482 3.9482 3.9950 3.9950 9.5571 9.5571 9.5676 9.5676 k =-0.3778 0.2649 0.2391 ( 6184 PWs) bands (ev): -12.4976 -12.4976 -12.4971 -12.4971 -9.0199 -9.0199 -9.0194 -9.0194 -2.0545 -2.0545 -2.0297 -2.0297 -0.8382 -0.8382 -0.8165 -0.8165 0.1520 0.1520 0.1909 0.1909 0.9703 0.9703 1.2431 1.2431 1.7069 1.7069 1.9384 1.9384 3.9410 3.9410 3.9836 3.9836 9.5386 9.5386 9.5484 9.5484 k =-0.3889 0.2727 0.2391 ( 6176 PWs) bands (ev): -12.4936 -12.4936 -12.4931 -12.4931 -9.0156 -9.0156 -9.0151 -9.0151 -2.0543 -2.0543 -2.0310 -2.0310 -0.8704 -0.8704 -0.8504 -0.8504 0.1458 0.1458 0.1809 0.1809 0.9763 0.9763 1.2333 1.2333 1.6940 1.6940 1.9139 1.9139 3.9344 3.9344 3.9729 3.9729 9.5219 9.5219 9.5310 9.5310 k =-0.4000 0.2805 0.2391 ( 6176 PWs) bands (ev): -12.4898 -12.4898 -12.4894 -12.4894 -9.0116 -9.0116 -9.0112 -9.0112 -2.0539 -2.0539 -2.0322 -2.0322 -0.8999 -0.8999 -0.8816 -0.8816 0.1402 0.1402 0.1716 0.1716 0.9838 0.9838 1.2232 1.2232 1.6830 1.6830 1.8893 1.8893 3.9284 3.9284 3.9629 3.9629 9.5071 9.5071 9.5155 9.5155 k =-0.4111 0.2882 0.2391 ( 6178 PWs) bands (ev): -12.4865 -12.4865 -12.4861 -12.4861 -9.0079 -9.0079 -9.0076 -9.0076 -2.0533 -2.0533 -2.0334 -2.0334 -0.9267 -0.9267 -0.9100 -0.9100 0.1353 0.1353 0.1630 0.1630 0.9927 0.9927 1.2126 1.2126 1.6744 1.6744 1.8651 1.8651 3.9231 3.9231 3.9536 3.9536 9.4940 9.4940 9.5017 9.5017 k =-0.4222 0.2960 0.2391 ( 6172 PWs) bands (ev): -12.4835 -12.4835 -12.4831 -12.4831 -9.0047 -9.0047 -9.0043 -9.0043 -2.0525 -2.0525 -2.0346 -2.0346 -0.9505 -0.9505 -0.9356 -0.9356 0.1312 0.1312 0.1553 0.1553 1.0030 1.0030 1.2013 1.2013 1.6683 1.6683 1.8412 1.8412 3.9185 3.9185 3.9451 3.9451 9.4828 9.4828 9.4897 9.4897 k =-0.4333 0.3038 0.2391 ( 6192 PWs) bands (ev): -12.4808 -12.4808 -12.4805 -12.4805 -9.0018 -9.0018 -9.0015 -9.0015 -2.0515 -2.0515 -2.0358 -2.0358 -0.9712 -0.9712 -0.9582 -0.9582 0.1277 0.1277 0.1483 0.1483 1.0146 1.0146 1.1892 1.1892 1.6650 1.6650 1.8180 1.8180 3.9147 3.9147 3.9373 3.9373 9.4733 9.4733 9.4793 9.4793 k =-0.4444 0.3116 0.2391 ( 6184 PWs) bands (ev): -12.4785 -12.4785 -12.4783 -12.4783 -8.9993 -8.9993 -8.9990 -8.9990 -2.0503 -2.0503 -2.0370 -2.0370 -0.9887 -0.9887 -0.9777 -0.9777 0.1250 0.1250 0.1421 0.1421 1.0272 1.0272 1.1762 1.1762 1.6644 1.6644 1.7955 1.7955 3.9117 3.9117 3.9305 3.9305 9.4656 9.4656 9.4706 9.4706 k =-0.4556 0.3194 0.2391 ( 6184 PWs) bands (ev): -12.4767 -12.4767 -12.4765 -12.4765 -8.9972 -8.9972 -8.9970 -8.9970 -2.0491 -2.0491 -2.0382 -2.0382 -1.0030 -1.0030 -0.9940 -0.9940 0.1231 0.1231 0.1368 0.1368 1.0409 1.0409 1.1624 1.1624 1.6668 1.6668 1.7741 1.7741 3.9095 3.9095 3.9245 3.9245 9.4594 9.4594 9.4635 9.4635 k =-0.4667 0.3272 0.2391 ( 6180 PWs) bands (ev): -12.4752 -12.4752 -12.4750 -12.4750 -8.9956 -8.9956 -8.9955 -8.9955 -2.0478 -2.0478 -2.0395 -2.0395 -1.0139 -1.0139 -1.0071 -1.0071 0.1220 0.1220 0.1322 0.1322 1.0553 1.0553 1.1479 1.1479 1.6720 1.6720 1.7540 1.7540 3.9081 3.9081 3.9194 3.9194 9.4548 9.4548 9.4579 9.4579 k =-0.4778 0.3350 0.2391 ( 6184 PWs) bands (ev): -12.4741 -12.4741 -12.4740 -12.4740 -8.9944 -8.9944 -8.9943 -8.9943 -2.0464 -2.0464 -2.0408 -2.0408 -1.0213 -1.0213 -1.0168 -1.0168 0.1217 0.1217 0.1285 0.1285 1.0704 1.0704 1.1328 1.1328 1.6799 1.6799 1.7353 1.7353 3.9077 3.9077 3.9152 3.9152 9.4517 9.4517 9.4538 9.4538 k =-0.4889 0.3428 0.2391 ( 6184 PWs) bands (ev): -12.4735 -12.4735 -12.4734 -12.4734 -8.9937 -8.9937 -8.9937 -8.9937 -2.0450 -2.0450 -2.0422 -2.0422 -1.0254 -1.0254 -1.0231 -1.0231 0.1221 0.1221 0.1255 0.1255 1.0859 1.0859 1.1173 1.1173 1.6904 1.6904 1.7183 1.7183 3.9082 3.9082 3.9119 3.9119 9.4500 9.4500 9.4511 9.4511 k =-0.5000 0.3506 0.2391 ( 6184 PWs) bands (ev): -12.4732 -12.4732 -12.4732 -12.4732 -8.9935 -8.9935 -8.9935 -8.9935 -2.0436 -2.0436 -2.0436 -2.0436 -1.0260 -1.0260 -1.0260 -1.0260 0.1234 0.1234 0.1234 0.1234 1.1016 1.1016 1.1016 1.1016 1.7033 1.7033 1.7033 1.7033 3.9096 3.9096 3.9096 3.9096 9.4499 9.4499 9.4499 9.4499 Writing output data file IBr.save init_run : 3.69s CPU 15.23s WALL ( 1 calls) electrons : 486.68s CPU 494.81s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 1.62s WALL ( 1 calls) potinit : 0.49s CPU 1.52s WALL ( 1 calls) Called by electrons: c_bands : 486.63s CPU 494.58s WALL ( 1 calls) v_of_rho : 0.24s CPU 1.04s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.23s CPU 0.62s WALL ( 1 calls) newd : 0.56s CPU 0.67s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.14s WALL ( 360 calls) cegterg : 370.82s CPU 373.56s WALL ( 778 calls) Called by sum_band: Called by *egterg: h_psi : 196.24s CPU 202.27s WALL ( 13609 calls) s_psi : 14.41s CPU 15.63s WALL ( 13609 calls) g_psi : 0.59s CPU 0.74s WALL ( 12471 calls) cdiaghg : 100.74s CPU 99.04s WALL ( 12831 calls) cegterg:over : 34.41s CPU 30.32s WALL ( 12471 calls) cegterg:upda : 6.91s CPU 11.01s WALL ( 12471 calls) cegterg:last : 5.86s CPU 6.65s WALL ( 1879 calls) Called by h_psi: h_psi:vloc : 162.84s CPU 168.60s WALL ( 13609 calls) h_psi:vnl : 33.12s CPU 33.00s WALL ( 13609 calls) add_vuspsi : 8.80s CPU 12.85s WALL ( 13609 calls) General routines calbec : 24.30s CPU 20.03s WALL ( 13609 calls) fft : 0.52s CPU 1.49s WALL ( 19 calls) ffts : 0.00s CPU 0.03s WALL ( 4 calls) fftw : 155.10s CPU 159.60s WALL ( 825228 calls) interpolate : 0.03s CPU 0.06s WALL ( 4 calls) davcio : 0.05s CPU 5.99s WALL ( 720 calls) Parallel routines fft_scatter : 97.12s CPU 99.07s WALL ( 825251 calls) PWSCF : 10m 0.22s CPU 12m22.19s WALL This run was terminated on: 1:37:25 21Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=