Program PWSCF v.5.1.1 starts on 29Jun2015 at 3:47: 6 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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: ./BrCl.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 21 17 5 1107 815 125 Max 22 18 6 1114 834 135 Sum 1027 841 249 53265 39487 6263 bravais-lattice index = 14 lattice parameter (alat) = 7.4564 a.u. unit-cell volume = 826.2816 (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)= 7.456448 celldm(2)= 1.000000 celldm(3)= 2.116184 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.336051 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.336051 0.941844 0.000000 ) a(3) = ( 0.000000 0.000000 2.116184 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.356802 -0.000000 ) b(2) = ( 0.000000 1.061747 -0.000000 ) b(3) = ( 0.000000 0.000000 0.472549 ) PseudoPot. # 1 for Cl read from file: /home/autes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Br 7.00 79.90400 Br( 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 ) ( -1.0580918 ) 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= 386 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025907 k( 2) = ( 0.0071969 0.0102091 -0.0000000), wk = 0.0025907 k( 3) = ( 0.0143937 0.0204182 -0.0000000), wk = 0.0025907 k( 4) = ( 0.0215906 0.0306273 -0.0000000), wk = 0.0025907 k( 5) = ( 0.0287875 0.0408364 -0.0000000), wk = 0.0025907 k( 6) = ( 0.0359843 0.0510455 -0.0000000), wk = 0.0025907 k( 7) = ( 0.0431812 0.0612547 -0.0000000), wk = 0.0025907 k( 8) = ( 0.0503781 0.0714638 -0.0000000), wk = 0.0025907 k( 9) = ( 0.0575749 0.0816729 -0.0000000), wk = 0.0025907 k( 10) = ( 0.0647718 0.0918820 -0.0000000), wk = 0.0025907 k( 11) = ( 0.0719687 0.1020911 -0.0000000), wk = 0.0025907 k( 12) = ( 0.0791656 0.1123002 -0.0000000), wk = 0.0025907 k( 13) = ( 0.0863624 0.1225093 -0.0000000), wk = 0.0025907 k( 14) = ( 0.0935593 0.1327184 -0.0000000), wk = 0.0025907 k( 15) = ( 0.1007562 0.1429275 -0.0000000), wk = 0.0025907 k( 16) = ( 0.1079530 0.1531366 -0.0000000), wk = 0.0025907 k( 17) = ( 0.1151499 0.1633457 -0.0000000), wk = 0.0025907 k( 18) = ( 0.1223468 0.1735548 -0.0000000), wk = 0.0025907 k( 19) = ( 0.1295436 0.1837640 -0.0000000), wk = 0.0025907 k( 20) = ( 0.1367405 0.1939731 -0.0000000), wk = 0.0025907 k( 21) = ( 0.1439373 0.2041822 -0.0000000), wk = 0.0025907 k( 22) = ( 0.1511342 0.2143913 -0.0000000), wk = 0.0025907 k( 23) = ( 0.1583311 0.2246004 -0.0000000), wk = 0.0025907 k( 24) = ( 0.1655280 0.2348095 -0.0000000), wk = 0.0025907 k( 25) = ( 0.1727248 0.2450186 -0.0000000), wk = 0.0025907 k( 26) = ( 0.1799217 0.2552277 -0.0000000), wk = 0.0025907 k( 27) = ( 0.1871186 0.2654368 -0.0000000), wk = 0.0025907 k( 28) = ( 0.1943154 0.2756459 -0.0000000), wk = 0.0025907 k( 29) = ( 0.2015123 0.2858551 -0.0000000), wk = 0.0025907 k( 30) = ( 0.2087092 0.2960641 -0.0000000), wk = 0.0025907 k( 31) = ( 0.2159060 0.3062733 -0.0000000), wk = 0.0025907 k( 32) = ( 0.2231029 0.3164824 -0.0000000), wk = 0.0025907 k( 33) = ( 0.2302998 0.3266915 -0.0000000), wk = 0.0025907 k( 34) = ( 0.2374966 0.3369006 -0.0000000), wk = 0.0025907 k( 35) = ( 0.2446935 0.3471097 -0.0000000), wk = 0.0025907 k( 36) = ( 0.2518904 0.3573188 -0.0000000), wk = 0.0025907 k( 37) = ( 0.2590872 0.3675279 -0.0000000), wk = 0.0025907 k( 38) = ( 0.2662841 0.3777370 -0.0000000), wk = 0.0025907 k( 39) = ( 0.2734810 0.3879461 -0.0000000), wk = 0.0025907 k( 40) = ( 0.2806778 0.3981552 -0.0000000), wk = 0.0025907 k( 41) = ( 0.2878747 0.4083644 -0.0000000), wk = 0.0025907 k( 42) = ( 0.2950716 0.4185735 -0.0000000), wk = 0.0025907 k( 43) = ( 0.3022685 0.4287826 -0.0000000), wk = 0.0025907 k( 44) = ( 0.3094653 0.4389917 -0.0000000), wk = 0.0025907 k( 45) = ( 0.3166622 0.4492008 -0.0000000), wk = 0.0025907 k( 46) = ( 0.3238590 0.4594099 -0.0000000), wk = 0.0025907 k( 47) = ( 0.3310559 0.4696190 -0.0000000), wk = 0.0025907 k( 48) = ( 0.3382528 0.4798281 -0.0000000), wk = 0.0025907 k( 49) = ( 0.3454496 0.4900372 -0.0000000), wk = 0.0025907 k( 50) = ( 0.3526465 0.5002463 -0.0000000), wk = 0.0025907 k( 51) = ( 0.3598434 0.5104554 -0.0000000), wk = 0.0025907 k( 52) = ( 0.3670403 0.5206646 -0.0000000), wk = 0.0025907 k( 53) = ( 0.3742371 0.5308737 -0.0000000), wk = 0.0025907 k( 54) = ( 0.3742371 0.5308737 -0.0000000), wk = 0.0025907 k( 55) = ( 0.3617626 0.5308737 -0.0000000), wk = 0.0025907 k( 56) = ( 0.3492880 0.5308737 -0.0000000), wk = 0.0025907 k( 57) = ( 0.3368134 0.5308737 -0.0000000), wk = 0.0025907 k( 58) = ( 0.3243388 0.5308737 -0.0000000), wk = 0.0025907 k( 59) = ( 0.3118643 0.5308737 -0.0000000), wk = 0.0025907 k( 60) = ( 0.2993897 0.5308737 -0.0000000), wk = 0.0025907 k( 61) = ( 0.2869151 0.5308737 -0.0000000), wk = 0.0025907 k( 62) = ( 0.2744406 0.5308737 -0.0000000), wk = 0.0025907 k( 63) = ( 0.2619660 0.5308737 -0.0000000), wk = 0.0025907 k( 64) = ( 0.2494914 0.5308737 -0.0000000), wk = 0.0025907 k( 65) = ( 0.2370168 0.5308737 -0.0000000), wk = 0.0025907 k( 66) = ( 0.2245423 0.5308737 -0.0000000), wk = 0.0025907 k( 67) = ( 0.2120677 0.5308737 -0.0000000), wk = 0.0025907 k( 68) = ( 0.1995931 0.5308737 -0.0000000), wk = 0.0025907 k( 69) = ( 0.1871186 0.5308737 -0.0000000), wk = 0.0025907 k( 70) = ( 0.1746440 0.5308737 -0.0000000), wk = 0.0025907 k( 71) = ( 0.1621694 0.5308737 -0.0000000), wk = 0.0025907 k( 72) = ( 0.1496948 0.5308737 -0.0000000), wk = 0.0025907 k( 73) = ( 0.1372203 0.5308737 -0.0000000), wk = 0.0025907 k( 74) = ( 0.1247457 0.5308737 -0.0000000), wk = 0.0025907 k( 75) = ( 0.1122711 0.5308737 -0.0000000), wk = 0.0025907 k( 76) = ( 0.0997966 0.5308737 -0.0000000), wk = 0.0025907 k( 77) = ( 0.0873220 0.5308737 -0.0000000), wk = 0.0025907 k( 78) = ( 0.0748474 0.5308737 -0.0000000), wk = 0.0025907 k( 79) = ( 0.0623729 0.5308737 -0.0000000), wk = 0.0025907 k( 80) = ( 0.0498983 0.5308737 -0.0000000), wk = 0.0025907 k( 81) = ( 0.0374237 0.5308737 -0.0000000), wk = 0.0025907 k( 82) = ( 0.0249491 0.5308737 -0.0000000), wk = 0.0025907 k( 83) = ( 0.0124746 0.5308737 -0.0000000), wk = 0.0025907 k( 84) = ( 0.0000000 0.5308737 -0.0000000), wk = 0.0025907 k( 85) = ( 0.0000000 0.5308737 -0.0000000), wk = 0.0025907 k( 86) = ( 0.0000000 0.5308737 0.0124355), wk = 0.0025907 k( 87) = ( 0.0000000 0.5308737 0.0248710), wk = 0.0025907 k( 88) = ( 0.0000000 0.5308737 0.0373065), wk = 0.0025907 k( 89) = ( 0.0000000 0.5308737 0.0497420), wk = 0.0025907 k( 90) = ( 0.0000000 0.5308737 0.0621775), wk = 0.0025907 k( 91) = ( 0.0000000 0.5308737 0.0746130), wk = 0.0025907 k( 92) = ( 0.0000000 0.5308737 0.0870485), wk = 0.0025907 k( 93) = ( 0.0000000 0.5308737 0.0994840), wk = 0.0025907 k( 94) = ( 0.0000000 0.5308737 0.1119195), wk = 0.0025907 k( 95) = ( 0.0000000 0.5308737 0.1243549), wk = 0.0025907 k( 96) = ( 0.0000000 0.5308737 0.1367904), wk = 0.0025907 k( 97) = ( 0.0000000 0.5308737 0.1492259), wk = 0.0025907 k( 98) = ( 0.0000000 0.5308737 0.1616614), wk = 0.0025907 k( 99) = ( 0.0000000 0.5308737 0.1740969), wk = 0.0025907 k( 100) = ( 0.0000000 0.5308737 0.1865324), wk = 0.0025907 k( 101) = ( 0.0000000 0.5308737 0.1989679), wk = 0.0025907 k( 102) = ( 0.0000000 0.5308737 0.2114034), wk = 0.0025907 k( 103) = ( 0.0000000 0.5308737 0.2238389), wk = 0.0025907 k( 104) = ( 0.0000000 0.5308737 0.2362744), wk = 0.0025907 k( 105) = ( 0.0000000 0.5308737 0.2362744), wk = 0.0025907 k( 106) = ( 0.0124746 0.5308737 0.2362744), wk = 0.0025907 k( 107) = ( 0.0249491 0.5308737 0.2362744), wk = 0.0025907 k( 108) = ( 0.0374237 0.5308737 0.2362744), wk = 0.0025907 k( 109) = ( 0.0498983 0.5308737 0.2362744), wk = 0.0025907 k( 110) = ( 0.0623729 0.5308737 0.2362744), wk = 0.0025907 k( 111) = ( 0.0748474 0.5308737 0.2362744), wk = 0.0025907 k( 112) = ( 0.0873220 0.5308737 0.2362744), wk = 0.0025907 k( 113) = ( 0.0997966 0.5308737 0.2362744), wk = 0.0025907 k( 114) = ( 0.1122711 0.5308737 0.2362744), wk = 0.0025907 k( 115) = ( 0.1247457 0.5308737 0.2362744), wk = 0.0025907 k( 116) = ( 0.1372203 0.5308737 0.2362744), wk = 0.0025907 k( 117) = ( 0.1496948 0.5308737 0.2362744), wk = 0.0025907 k( 118) = ( 0.1621694 0.5308737 0.2362744), wk = 0.0025907 k( 119) = ( 0.1746440 0.5308737 0.2362744), wk = 0.0025907 k( 120) = ( 0.1871186 0.5308737 0.2362744), wk = 0.0025907 k( 121) = ( 0.1995931 0.5308737 0.2362744), wk = 0.0025907 k( 122) = ( 0.2120677 0.5308737 0.2362744), wk = 0.0025907 k( 123) = ( 0.2245423 0.5308737 0.2362744), wk = 0.0025907 k( 124) = ( 0.2370168 0.5308737 0.2362744), wk = 0.0025907 k( 125) = ( 0.2494914 0.5308737 0.2362744), wk = 0.0025907 k( 126) = ( 0.2619660 0.5308737 0.2362744), wk = 0.0025907 k( 127) = ( 0.2744406 0.5308737 0.2362744), wk = 0.0025907 k( 128) = ( 0.2869151 0.5308737 0.2362744), wk = 0.0025907 k( 129) = ( 0.2993897 0.5308737 0.2362744), wk = 0.0025907 k( 130) = ( 0.3118643 0.5308737 0.2362744), wk = 0.0025907 k( 131) = ( 0.3243388 0.5308737 0.2362744), wk = 0.0025907 k( 132) = ( 0.3368134 0.5308737 0.2362744), wk = 0.0025907 k( 133) = ( 0.3492880 0.5308737 0.2362744), wk = 0.0025907 k( 134) = ( 0.3617626 0.5308737 0.2362744), wk = 0.0025907 k( 135) = ( 0.3742371 0.5308737 0.2362744), wk = 0.0025907 k( 136) = ( 0.3742371 0.5308737 0.2362744), wk = 0.0025907 k( 137) = ( 0.3670403 0.5206646 0.2362744), wk = 0.0025907 k( 138) = ( 0.3598434 0.5104554 0.2362744), wk = 0.0025907 k( 139) = ( 0.3526465 0.5002463 0.2362744), wk = 0.0025907 k( 140) = ( 0.3454496 0.4900372 0.2362744), wk = 0.0025907 k( 141) = ( 0.3382528 0.4798281 0.2362744), wk = 0.0025907 k( 142) = ( 0.3310559 0.4696190 0.2362744), wk = 0.0025907 k( 143) = ( 0.3238590 0.4594099 0.2362744), wk = 0.0025907 k( 144) = ( 0.3166622 0.4492008 0.2362744), wk = 0.0025907 k( 145) = ( 0.3094653 0.4389917 0.2362744), wk = 0.0025907 k( 146) = ( 0.3022685 0.4287826 0.2362744), wk = 0.0025907 k( 147) = ( 0.2950716 0.4185735 0.2362744), wk = 0.0025907 k( 148) = ( 0.2878747 0.4083644 0.2362744), wk = 0.0025907 k( 149) = ( 0.2806778 0.3981552 0.2362744), wk = 0.0025907 k( 150) = ( 0.2734810 0.3879461 0.2362744), wk = 0.0025907 k( 151) = ( 0.2662841 0.3777370 0.2362744), wk = 0.0025907 k( 152) = ( 0.2590872 0.3675279 0.2362744), wk = 0.0025907 k( 153) = ( 0.2518904 0.3573188 0.2362744), wk = 0.0025907 k( 154) = ( 0.2446935 0.3471097 0.2362744), wk = 0.0025907 k( 155) = ( 0.2374966 0.3369006 0.2362744), wk = 0.0025907 k( 156) = ( 0.2302998 0.3266915 0.2362744), wk = 0.0025907 k( 157) = ( 0.2231029 0.3164824 0.2362744), wk = 0.0025907 k( 158) = ( 0.2159060 0.3062733 0.2362744), wk = 0.0025907 k( 159) = ( 0.2087092 0.2960641 0.2362744), wk = 0.0025907 k( 160) = ( 0.2015123 0.2858551 0.2362744), wk = 0.0025907 k( 161) = ( 0.1943154 0.2756459 0.2362744), wk = 0.0025907 k( 162) = ( 0.1871186 0.2654368 0.2362744), wk = 0.0025907 k( 163) = ( 0.1799217 0.2552277 0.2362744), wk = 0.0025907 k( 164) = ( 0.1727248 0.2450186 0.2362744), wk = 0.0025907 k( 165) = ( 0.1655280 0.2348095 0.2362744), wk = 0.0025907 k( 166) = ( 0.1583311 0.2246004 0.2362744), wk = 0.0025907 k( 167) = ( 0.1511342 0.2143913 0.2362744), wk = 0.0025907 k( 168) = ( 0.1439373 0.2041822 0.2362744), wk = 0.0025907 k( 169) = ( 0.1367405 0.1939731 0.2362744), wk = 0.0025907 k( 170) = ( 0.1295436 0.1837640 0.2362744), wk = 0.0025907 k( 171) = ( 0.1223468 0.1735548 0.2362744), wk = 0.0025907 k( 172) = ( 0.1151499 0.1633457 0.2362744), wk = 0.0025907 k( 173) = ( 0.1079530 0.1531366 0.2362744), wk = 0.0025907 k( 174) = ( 0.1007562 0.1429275 0.2362744), wk = 0.0025907 k( 175) = ( 0.0935593 0.1327184 0.2362744), wk = 0.0025907 k( 176) = ( 0.0863624 0.1225093 0.2362744), wk = 0.0025907 k( 177) = ( 0.0791656 0.1123002 0.2362744), wk = 0.0025907 k( 178) = ( 0.0719687 0.1020911 0.2362744), wk = 0.0025907 k( 179) = ( 0.0647718 0.0918820 0.2362744), wk = 0.0025907 k( 180) = ( 0.0575749 0.0816729 0.2362744), wk = 0.0025907 k( 181) = ( 0.0503781 0.0714638 0.2362744), wk = 0.0025907 k( 182) = ( 0.0431812 0.0612547 0.2362744), wk = 0.0025907 k( 183) = ( 0.0359843 0.0510455 0.2362744), wk = 0.0025907 k( 184) = ( 0.0287875 0.0408364 0.2362744), wk = 0.0025907 k( 185) = ( 0.0215906 0.0306273 0.2362744), wk = 0.0025907 k( 186) = ( 0.0143937 0.0204182 0.2362744), wk = 0.0025907 k( 187) = ( 0.0071969 0.0102091 0.2362744), wk = 0.0025907 k( 188) = ( 0.0000000 0.0000000 0.2362744), wk = 0.0025907 k( 189) = ( 0.0000000 0.0000000 0.2362744), wk = 0.0025907 k( 190) = ( 0.0000000 0.0000000 0.2238389), wk = 0.0025907 k( 191) = ( 0.0000000 0.0000000 0.2114034), wk = 0.0025907 k( 192) = ( 0.0000000 0.0000000 0.1989679), wk = 0.0025907 k( 193) = ( 0.0000000 0.0000000 0.1865324), wk = 0.0025907 k( 194) = ( 0.0000000 0.0000000 0.1740969), wk = 0.0025907 k( 195) = ( 0.0000000 0.0000000 0.1616614), wk = 0.0025907 k( 196) = ( 0.0000000 0.0000000 0.1492259), wk = 0.0025907 k( 197) = ( 0.0000000 0.0000000 0.1367904), wk = 0.0025907 k( 198) = ( 0.0000000 0.0000000 0.1243549), wk = 0.0025907 k( 199) = ( 0.0000000 0.0000000 0.1119195), wk = 0.0025907 k( 200) = ( 0.0000000 0.0000000 0.0994840), wk = 0.0025907 k( 201) = ( 0.0000000 0.0000000 0.0870485), wk = 0.0025907 k( 202) = ( 0.0000000 0.0000000 0.0746130), wk = 0.0025907 k( 203) = ( 0.0000000 0.0000000 0.0621775), wk = 0.0025907 k( 204) = ( 0.0000000 0.0000000 0.0497420), wk = 0.0025907 k( 205) = ( 0.0000000 0.0000000 0.0373065), wk = 0.0025907 k( 206) = ( 0.0000000 0.0000000 0.0248710), wk = 0.0025907 k( 207) = ( 0.0000000 0.0000000 0.0124355), wk = 0.0025907 k( 208) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025907 k( 209) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025907 k( 210) = ( -0.0102041 0.0071933 0.0000000), wk = 0.0025907 k( 211) = ( -0.0204082 0.0143866 0.0000000), wk = 0.0025907 k( 212) = ( -0.0306122 0.0215800 0.0000000), wk = 0.0025907 k( 213) = ( -0.0408163 0.0287733 0.0000000), wk = 0.0025907 k( 214) = ( -0.0510204 0.0359666 0.0000000), wk = 0.0025907 k( 215) = ( -0.0612245 0.0431599 0.0000000), wk = 0.0025907 k( 216) = ( -0.0714286 0.0503533 0.0000000), wk = 0.0025907 k( 217) = ( -0.0816327 0.0575466 0.0000000), wk = 0.0025907 k( 218) = ( -0.0918367 0.0647399 0.0000000), wk = 0.0025907 k( 219) = ( -0.1020408 0.0719332 0.0000000), wk = 0.0025907 k( 220) = ( -0.1122449 0.0791266 0.0000000), wk = 0.0025907 k( 221) = ( -0.1224490 0.0863199 0.0000000), wk = 0.0025907 k( 222) = ( -0.1326531 0.0935132 0.0000000), wk = 0.0025907 k( 223) = ( -0.1428571 0.1007065 0.0000000), wk = 0.0025907 k( 224) = ( -0.1530612 0.1078999 0.0000000), wk = 0.0025907 k( 225) = ( -0.1632653 0.1150932 0.0000000), wk = 0.0025907 k( 226) = ( -0.1734694 0.1222865 0.0000000), wk = 0.0025907 k( 227) = ( -0.1836735 0.1294798 0.0000000), wk = 0.0025907 k( 228) = ( -0.1938776 0.1366732 0.0000000), wk = 0.0025907 k( 229) = ( -0.2040816 0.1438665 0.0000000), wk = 0.0025907 k( 230) = ( -0.2142857 0.1510598 0.0000000), wk = 0.0025907 k( 231) = ( -0.2244898 0.1582531 0.0000000), wk = 0.0025907 k( 232) = ( -0.2346939 0.1654465 0.0000000), wk = 0.0025907 k( 233) = ( -0.2448980 0.1726398 0.0000000), wk = 0.0025907 k( 234) = ( -0.2551020 0.1798331 0.0000000), wk = 0.0025907 k( 235) = ( -0.2653061 0.1870264 0.0000000), wk = 0.0025907 k( 236) = ( -0.2755102 0.1942197 0.0000000), wk = 0.0025907 k( 237) = ( -0.2857143 0.2014131 0.0000000), wk = 0.0025907 k( 238) = ( -0.2959184 0.2086064 0.0000000), wk = 0.0025907 k( 239) = ( -0.3061224 0.2157997 0.0000000), wk = 0.0025907 k( 240) = ( -0.3163265 0.2229930 0.0000000), wk = 0.0025907 k( 241) = ( -0.3265306 0.2301864 0.0000000), wk = 0.0025907 k( 242) = ( -0.3367347 0.2373797 0.0000000), wk = 0.0025907 k( 243) = ( -0.3469388 0.2445730 0.0000000), wk = 0.0025907 k( 244) = ( -0.3571429 0.2517663 0.0000000), wk = 0.0025907 k( 245) = ( -0.3673469 0.2589597 0.0000000), wk = 0.0025907 k( 246) = ( -0.3775510 0.2661530 0.0000000), wk = 0.0025907 k( 247) = ( -0.3877551 0.2733463 0.0000000), wk = 0.0025907 k( 248) = ( -0.3979592 0.2805396 0.0000000), wk = 0.0025907 k( 249) = ( -0.4081633 0.2877330 0.0000000), wk = 0.0025907 k( 250) = ( -0.4183674 0.2949263 0.0000000), wk = 0.0025907 k( 251) = ( -0.4285714 0.3021196 0.0000000), wk = 0.0025907 k( 252) = ( -0.4387755 0.3093129 0.0000000), wk = 0.0025907 k( 253) = ( -0.4489796 0.3165062 0.0000000), wk = 0.0025907 k( 254) = ( -0.4591837 0.3236996 0.0000000), wk = 0.0025907 k( 255) = ( -0.4693878 0.3308929 0.0000000), wk = 0.0025907 k( 256) = ( -0.4795918 0.3380862 0.0000000), wk = 0.0025907 k( 257) = ( -0.4897959 0.3452795 0.0000000), wk = 0.0025907 k( 258) = ( -0.5000000 0.3524729 0.0000000), wk = 0.0025907 k( 259) = ( -0.5000000 0.3524729 0.0000000), wk = 0.0025907 k( 260) = ( -0.4930132 0.3623840 -0.0000000), wk = 0.0025907 k( 261) = ( -0.4860263 0.3722952 -0.0000000), wk = 0.0025907 k( 262) = ( -0.4790395 0.3822063 -0.0000000), wk = 0.0025907 k( 263) = ( -0.4720527 0.3921175 -0.0000000), wk = 0.0025907 k( 264) = ( -0.4650659 0.4020286 -0.0000000), wk = 0.0025907 k( 265) = ( -0.4580790 0.4119398 -0.0000000), wk = 0.0025907 k( 266) = ( -0.4510922 0.4218510 -0.0000000), wk = 0.0025907 k( 267) = ( -0.4441054 0.4317621 -0.0000000), wk = 0.0025907 k( 268) = ( -0.4371186 0.4416733 -0.0000000), wk = 0.0025907 k( 269) = ( -0.4301317 0.4515844 -0.0000000), wk = 0.0025907 k( 270) = ( -0.4231449 0.4614956 -0.0000000), wk = 0.0025907 k( 271) = ( -0.4161581 0.4714067 -0.0000000), wk = 0.0025907 k( 272) = ( -0.4091713 0.4813179 -0.0000000), wk = 0.0025907 k( 273) = ( -0.4021844 0.4912290 -0.0000000), wk = 0.0025907 k( 274) = ( -0.3951976 0.5011402 -0.0000000), wk = 0.0025907 k( 275) = ( -0.3882108 0.5110513 -0.0000000), wk = 0.0025907 k( 276) = ( -0.3812239 0.5209625 -0.0000000), wk = 0.0025907 k( 277) = ( -0.3742371 0.5308737 -0.0000000), wk = 0.0025907 k( 278) = ( -0.3742371 0.5308737 -0.0000000), wk = 0.0025907 k( 279) = ( -0.3742371 0.5308737 0.0124355), wk = 0.0025907 k( 280) = ( -0.3742371 0.5308737 0.0248710), wk = 0.0025907 k( 281) = ( -0.3742371 0.5308737 0.0373065), wk = 0.0025907 k( 282) = ( -0.3742371 0.5308737 0.0497420), wk = 0.0025907 k( 283) = ( -0.3742371 0.5308737 0.0621775), wk = 0.0025907 k( 284) = ( -0.3742371 0.5308737 0.0746130), wk = 0.0025907 k( 285) = ( -0.3742371 0.5308737 0.0870485), wk = 0.0025907 k( 286) = ( -0.3742371 0.5308737 0.0994840), wk = 0.0025907 k( 287) = ( -0.3742371 0.5308737 0.1119195), wk = 0.0025907 k( 288) = ( -0.3742371 0.5308737 0.1243549), wk = 0.0025907 k( 289) = ( -0.3742371 0.5308737 0.1367904), wk = 0.0025907 k( 290) = ( -0.3742371 0.5308737 0.1492259), wk = 0.0025907 k( 291) = ( -0.3742371 0.5308737 0.1616614), wk = 0.0025907 k( 292) = ( -0.3742371 0.5308737 0.1740969), wk = 0.0025907 k( 293) = ( -0.3742371 0.5308737 0.1865324), wk = 0.0025907 k( 294) = ( -0.3742371 0.5308737 0.1989679), wk = 0.0025907 k( 295) = ( -0.3742371 0.5308737 0.2114034), wk = 0.0025907 k( 296) = ( -0.3742371 0.5308737 0.2238389), wk = 0.0025907 k( 297) = ( -0.3742371 0.5308737 0.2362744), wk = 0.0025907 k( 298) = ( -0.3742371 0.5308737 0.2362744), wk = 0.0025907 k( 299) = ( -0.3812239 0.5209625 0.2362744), wk = 0.0025907 k( 300) = ( -0.3882108 0.5110513 0.2362744), wk = 0.0025907 k( 301) = ( -0.3951976 0.5011402 0.2362744), wk = 0.0025907 k( 302) = ( -0.4021844 0.4912290 0.2362744), wk = 0.0025907 k( 303) = ( -0.4091713 0.4813179 0.2362744), wk = 0.0025907 k( 304) = ( -0.4161581 0.4714067 0.2362744), wk = 0.0025907 k( 305) = ( -0.4231449 0.4614956 0.2362744), wk = 0.0025907 k( 306) = ( -0.4301317 0.4515844 0.2362744), wk = 0.0025907 k( 307) = ( -0.4371186 0.4416733 0.2362744), wk = 0.0025907 k( 308) = ( -0.4441054 0.4317621 0.2362744), wk = 0.0025907 k( 309) = ( -0.4510922 0.4218510 0.2362744), wk = 0.0025907 k( 310) = ( -0.4580790 0.4119398 0.2362744), wk = 0.0025907 k( 311) = ( -0.4650659 0.4020286 0.2362744), wk = 0.0025907 k( 312) = ( -0.4720527 0.3921175 0.2362744), wk = 0.0025907 k( 313) = ( -0.4790395 0.3822063 0.2362744), wk = 0.0025907 k( 314) = ( -0.4860263 0.3722952 0.2362744), wk = 0.0025907 k( 315) = ( -0.4930132 0.3623840 0.2362744), wk = 0.0025907 k( 316) = ( -0.5000000 0.3524729 0.2362744), wk = 0.0025907 k( 317) = ( -0.5000000 0.3524729 0.2362744), wk = 0.0025907 k( 318) = ( -0.5000000 0.3524729 0.2238389), wk = 0.0025907 k( 319) = ( -0.5000000 0.3524729 0.2114034), wk = 0.0025907 k( 320) = ( -0.5000000 0.3524729 0.1989679), wk = 0.0025907 k( 321) = ( -0.5000000 0.3524729 0.1865324), wk = 0.0025907 k( 322) = ( -0.5000000 0.3524729 0.1740969), wk = 0.0025907 k( 323) = ( -0.5000000 0.3524729 0.1616614), wk = 0.0025907 k( 324) = ( -0.5000000 0.3524729 0.1492259), wk = 0.0025907 k( 325) = ( -0.5000000 0.3524729 0.1367904), wk = 0.0025907 k( 326) = ( -0.5000000 0.3524729 0.1243549), wk = 0.0025907 k( 327) = ( -0.5000000 0.3524729 0.1119195), wk = 0.0025907 k( 328) = ( -0.5000000 0.3524729 0.0994840), wk = 0.0025907 k( 329) = ( -0.5000000 0.3524729 0.0870485), wk = 0.0025907 k( 330) = ( -0.5000000 0.3524729 0.0746130), wk = 0.0025907 k( 331) = ( -0.5000000 0.3524729 0.0621775), wk = 0.0025907 k( 332) = ( -0.5000000 0.3524729 0.0497420), wk = 0.0025907 k( 333) = ( -0.5000000 0.3524729 0.0373065), wk = 0.0025907 k( 334) = ( -0.5000000 0.3524729 0.0248710), wk = 0.0025907 k( 335) = ( -0.5000000 0.3524729 0.0124355), wk = 0.0025907 k( 336) = ( -0.5000000 0.3524729 0.0000000), wk = 0.0025907 k( 337) = ( 0.0000000 0.0000000 0.2362744), wk = 0.0025907 k( 338) = ( -0.0102041 0.0071933 0.2362744), wk = 0.0025907 k( 339) = ( -0.0204082 0.0143866 0.2362744), wk = 0.0025907 k( 340) = ( -0.0306122 0.0215800 0.2362744), wk = 0.0025907 k( 341) = ( -0.0408163 0.0287733 0.2362744), wk = 0.0025907 k( 342) = ( -0.0510204 0.0359666 0.2362744), wk = 0.0025907 k( 343) = ( -0.0612245 0.0431599 0.2362744), wk = 0.0025907 k( 344) = ( -0.0714286 0.0503533 0.2362744), wk = 0.0025907 k( 345) = ( -0.0816327 0.0575466 0.2362744), wk = 0.0025907 k( 346) = ( -0.0918367 0.0647399 0.2362744), wk = 0.0025907 k( 347) = ( -0.1020408 0.0719332 0.2362744), wk = 0.0025907 k( 348) = ( -0.1122449 0.0791266 0.2362744), wk = 0.0025907 k( 349) = ( -0.1224490 0.0863199 0.2362744), wk = 0.0025907 k( 350) = ( -0.1326531 0.0935132 0.2362744), wk = 0.0025907 k( 351) = ( -0.1428571 0.1007065 0.2362744), wk = 0.0025907 k( 352) = ( -0.1530612 0.1078999 0.2362744), wk = 0.0025907 k( 353) = ( -0.1632653 0.1150932 0.2362744), wk = 0.0025907 k( 354) = ( -0.1734694 0.1222865 0.2362744), wk = 0.0025907 k( 355) = ( -0.1836735 0.1294798 0.2362744), wk = 0.0025907 k( 356) = ( -0.1938776 0.1366732 0.2362744), wk = 0.0025907 k( 357) = ( -0.2040816 0.1438665 0.2362744), wk = 0.0025907 k( 358) = ( -0.2142857 0.1510598 0.2362744), wk = 0.0025907 k( 359) = ( -0.2244898 0.1582531 0.2362744), wk = 0.0025907 k( 360) = ( -0.2346939 0.1654465 0.2362744), wk = 0.0025907 k( 361) = ( -0.2448980 0.1726398 0.2362744), wk = 0.0025907 k( 362) = ( -0.2551020 0.1798331 0.2362744), wk = 0.0025907 k( 363) = ( -0.2653061 0.1870264 0.2362744), wk = 0.0025907 k( 364) = ( -0.2755102 0.1942197 0.2362744), wk = 0.0025907 k( 365) = ( -0.2857143 0.2014131 0.2362744), wk = 0.0025907 k( 366) = ( -0.2959184 0.2086064 0.2362744), wk = 0.0025907 k( 367) = ( -0.3061224 0.2157997 0.2362744), wk = 0.0025907 k( 368) = ( -0.3163265 0.2229930 0.2362744), wk = 0.0025907 k( 369) = ( -0.3265306 0.2301864 0.2362744), wk = 0.0025907 k( 370) = ( -0.3367347 0.2373797 0.2362744), wk = 0.0025907 k( 371) = ( -0.3469388 0.2445730 0.2362744), wk = 0.0025907 k( 372) = ( -0.3571429 0.2517663 0.2362744), wk = 0.0025907 k( 373) = ( -0.3673469 0.2589597 0.2362744), wk = 0.0025907 k( 374) = ( -0.3775510 0.2661530 0.2362744), wk = 0.0025907 k( 375) = ( -0.3877551 0.2733463 0.2362744), wk = 0.0025907 k( 376) = ( -0.3979592 0.2805396 0.2362744), wk = 0.0025907 k( 377) = ( -0.4081633 0.2877330 0.2362744), wk = 0.0025907 k( 378) = ( -0.4183674 0.2949263 0.2362744), wk = 0.0025907 k( 379) = ( -0.4285714 0.3021196 0.2362744), wk = 0.0025907 k( 380) = ( -0.4387755 0.3093129 0.2362744), wk = 0.0025907 k( 381) = ( -0.4489796 0.3165062 0.2362744), wk = 0.0025907 k( 382) = ( -0.4591837 0.3236996 0.2362744), wk = 0.0025907 k( 383) = ( -0.4693878 0.3308929 0.2362744), wk = 0.0025907 k( 384) = ( -0.4795918 0.3380862 0.2362744), wk = 0.0025907 k( 385) = ( -0.4897959 0.3452795 0.2362744), wk = 0.0025907 k( 386) = ( -0.5000000 0.3524729 0.2362744), wk = 0.0025907 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025907 k( 2) = ( 0.0071969 0.0071969 -0.0000000), wk = 0.0025907 k( 3) = ( 0.0143937 0.0143937 -0.0000000), wk = 0.0025907 k( 4) = ( 0.0215906 0.0215906 0.0000000), wk = 0.0025907 k( 5) = ( 0.0287875 0.0287875 0.0000000), wk = 0.0025907 k( 6) = ( 0.0359843 0.0359843 0.0000000), wk = 0.0025907 k( 7) = ( 0.0431812 0.0431812 -0.0000000), wk = 0.0025907 k( 8) = ( 0.0503781 0.0503781 -0.0000000), wk = 0.0025907 k( 9) = ( 0.0575749 0.0575749 0.0000000), wk = 0.0025907 k( 10) = ( 0.0647718 0.0647718 0.0000000), wk = 0.0025907 k( 11) = ( 0.0719687 0.0719687 0.0000000), wk = 0.0025907 k( 12) = ( 0.0791656 0.0791655 0.0000000), wk = 0.0025907 k( 13) = ( 0.0863624 0.0863624 0.0000000), wk = 0.0025907 k( 14) = ( 0.0935593 0.0935593 0.0000000), wk = 0.0025907 k( 15) = ( 0.1007562 0.1007561 -0.0000000), wk = 0.0025907 k( 16) = ( 0.1079530 0.1079530 0.0000000), wk = 0.0025907 k( 17) = ( 0.1151499 0.1151499 0.0000000), wk = 0.0025907 k( 18) = ( 0.1223468 0.1223467 0.0000000), wk = 0.0025907 k( 19) = ( 0.1295436 0.1295436 0.0000000), wk = 0.0025907 k( 20) = ( 0.1367405 0.1367405 -0.0000000), wk = 0.0025907 k( 21) = ( 0.1439373 0.1439373 -0.0000000), wk = 0.0025907 k( 22) = ( 0.1511342 0.1511342 -0.0000000), wk = 0.0025907 k( 23) = ( 0.1583311 0.1583311 0.0000000), wk = 0.0025907 k( 24) = ( 0.1655280 0.1655280 0.0000000), wk = 0.0025907 k( 25) = ( 0.1727248 0.1727248 0.0000000), wk = 0.0025907 k( 26) = ( 0.1799217 0.1799217 0.0000000), wk = 0.0025907 k( 27) = ( 0.1871186 0.1871186 0.0000000), wk = 0.0025907 k( 28) = ( 0.1943154 0.1943154 -0.0000000), wk = 0.0025907 k( 29) = ( 0.2015123 0.2015123 -0.0000000), wk = 0.0025907 k( 30) = ( 0.2087092 0.2087092 0.0000000), wk = 0.0025907 k( 31) = ( 0.2159060 0.2159060 0.0000000), wk = 0.0025907 k( 32) = ( 0.2231029 0.2231029 -0.0000000), wk = 0.0025907 k( 33) = ( 0.2302998 0.2302998 0.0000000), wk = 0.0025907 k( 34) = ( 0.2374966 0.2374966 0.0000000), wk = 0.0025907 k( 35) = ( 0.2446935 0.2446935 0.0000000), wk = 0.0025907 k( 36) = ( 0.2518904 0.2518904 -0.0000000), wk = 0.0025907 k( 37) = ( 0.2590872 0.2590872 0.0000000), wk = 0.0025907 k( 38) = ( 0.2662841 0.2662841 0.0000000), wk = 0.0025907 k( 39) = ( 0.2734810 0.2734810 -0.0000000), wk = 0.0025907 k( 40) = ( 0.2806778 0.2806778 0.0000000), wk = 0.0025907 k( 41) = ( 0.2878747 0.2878747 0.0000000), wk = 0.0025907 k( 42) = ( 0.2950716 0.2950716 -0.0000000), wk = 0.0025907 k( 43) = ( 0.3022685 0.3022685 -0.0000000), wk = 0.0025907 k( 44) = ( 0.3094653 0.3094653 0.0000000), wk = 0.0025907 k( 45) = ( 0.3166622 0.3166622 0.0000000), wk = 0.0025907 k( 46) = ( 0.3238590 0.3238590 0.0000000), wk = 0.0025907 k( 47) = ( 0.3310559 0.3310559 0.0000000), wk = 0.0025907 k( 48) = ( 0.3382528 0.3382528 0.0000000), wk = 0.0025907 k( 49) = ( 0.3454496 0.3454496 -0.0000000), wk = 0.0025907 k( 50) = ( 0.3526465 0.3526465 0.0000000), wk = 0.0025907 k( 51) = ( 0.3598434 0.3598434 -0.0000000), wk = 0.0025907 k( 52) = ( 0.3670403 0.3670403 0.0000000), wk = 0.0025907 k( 53) = ( 0.3742371 0.3742371 0.0000000), wk = 0.0025907 k( 54) = ( 0.3742371 0.3742371 0.0000000), wk = 0.0025907 k( 55) = ( 0.3617626 0.3784292 0.0000000), wk = 0.0025907 k( 56) = ( 0.3492880 0.3826213 0.0000000), wk = 0.0025907 k( 57) = ( 0.3368134 0.3868134 0.0000000), wk = 0.0025907 k( 58) = ( 0.3243388 0.3910055 0.0000000), wk = 0.0025907 k( 59) = ( 0.3118643 0.3951976 -0.0000000), wk = 0.0025907 k( 60) = ( 0.2993897 0.3993897 -0.0000000), wk = 0.0025907 k( 61) = ( 0.2869151 0.4035818 0.0000000), wk = 0.0025907 k( 62) = ( 0.2744406 0.4077739 -0.0000000), wk = 0.0025907 k( 63) = ( 0.2619660 0.4119660 -0.0000000), wk = 0.0025907 k( 64) = ( 0.2494914 0.4161581 -0.0000000), wk = 0.0025907 k( 65) = ( 0.2370168 0.4203502 0.0000000), wk = 0.0025907 k( 66) = ( 0.2245423 0.4245423 -0.0000000), wk = 0.0025907 k( 67) = ( 0.2120677 0.4287344 -0.0000000), wk = 0.0025907 k( 68) = ( 0.1995931 0.4329265 0.0000000), wk = 0.0025907 k( 69) = ( 0.1871186 0.4371186 -0.0000000), wk = 0.0025907 k( 70) = ( 0.1746440 0.4413107 -0.0000000), wk = 0.0025907 k( 71) = ( 0.1621694 0.4455027 -0.0000000), wk = 0.0025907 k( 72) = ( 0.1496948 0.4496948 0.0000000), wk = 0.0025907 k( 73) = ( 0.1372203 0.4538869 -0.0000000), wk = 0.0025907 k( 74) = ( 0.1247457 0.4580790 -0.0000000), wk = 0.0025907 k( 75) = ( 0.1122711 0.4622711 0.0000000), wk = 0.0025907 k( 76) = ( 0.0997966 0.4664632 -0.0000000), wk = 0.0025907 k( 77) = ( 0.0873220 0.4706553 0.0000000), wk = 0.0025907 k( 78) = ( 0.0748474 0.4748474 0.0000000), wk = 0.0025907 k( 79) = ( 0.0623729 0.4790395 -0.0000000), wk = 0.0025907 k( 80) = ( 0.0498983 0.4832316 0.0000000), wk = 0.0025907 k( 81) = ( 0.0374237 0.4874237 -0.0000000), wk = 0.0025907 k( 82) = ( 0.0249491 0.4916158 -0.0000000), wk = 0.0025907 k( 83) = ( 0.0124746 0.4958079 -0.0000000), wk = 0.0025907 k( 84) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0025907 k( 85) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0025907 k( 86) = ( 0.0000000 0.5000000 0.0263158), wk = 0.0025907 k( 87) = ( 0.0000000 0.5000000 0.0526316), wk = 0.0025907 k( 88) = ( 0.0000000 0.5000000 0.0789474), wk = 0.0025907 k( 89) = ( 0.0000000 0.5000000 0.1052632), wk = 0.0025907 k( 90) = ( 0.0000000 0.5000000 0.1315790), wk = 0.0025907 k( 91) = ( 0.0000000 0.5000000 0.1578947), wk = 0.0025907 k( 92) = ( 0.0000000 0.5000000 0.1842105), wk = 0.0025907 k( 93) = ( 0.0000000 0.5000000 0.2105263), wk = 0.0025907 k( 94) = ( 0.0000000 0.5000000 0.2368421), wk = 0.0025907 k( 95) = ( 0.0000000 0.5000000 0.2631579), wk = 0.0025907 k( 96) = ( 0.0000000 0.5000000 0.2894737), wk = 0.0025907 k( 97) = ( 0.0000000 0.5000000 0.3157895), wk = 0.0025907 k( 98) = ( 0.0000000 0.5000000 0.3421053), wk = 0.0025907 k( 99) = ( 0.0000000 0.5000000 0.3684211), wk = 0.0025907 k( 100) = ( 0.0000000 0.5000000 0.3947368), wk = 0.0025907 k( 101) = ( 0.0000000 0.5000000 0.4210526), wk = 0.0025907 k( 102) = ( 0.0000000 0.5000000 0.4473684), wk = 0.0025907 k( 103) = ( 0.0000000 0.5000000 0.4736842), wk = 0.0025907 k( 104) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0025907 k( 105) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0025907 k( 106) = ( 0.0124746 0.4958079 0.5000000), wk = 0.0025907 k( 107) = ( 0.0249491 0.4916158 0.5000000), wk = 0.0025907 k( 108) = ( 0.0374237 0.4874237 0.5000000), wk = 0.0025907 k( 109) = ( 0.0498983 0.4832316 0.5000000), wk = 0.0025907 k( 110) = ( 0.0623729 0.4790395 0.5000000), wk = 0.0025907 k( 111) = ( 0.0748474 0.4748474 0.5000000), wk = 0.0025907 k( 112) = ( 0.0873220 0.4706553 0.5000000), wk = 0.0025907 k( 113) = ( 0.0997966 0.4664632 0.5000000), wk = 0.0025907 k( 114) = ( 0.1122711 0.4622711 0.5000000), wk = 0.0025907 k( 115) = ( 0.1247457 0.4580790 0.5000000), wk = 0.0025907 k( 116) = ( 0.1372203 0.4538869 0.5000000), wk = 0.0025907 k( 117) = ( 0.1496948 0.4496948 0.5000000), wk = 0.0025907 k( 118) = ( 0.1621694 0.4455027 0.5000000), wk = 0.0025907 k( 119) = ( 0.1746440 0.4413107 0.5000000), wk = 0.0025907 k( 120) = ( 0.1871186 0.4371186 0.5000000), wk = 0.0025907 k( 121) = ( 0.1995931 0.4329265 0.5000000), wk = 0.0025907 k( 122) = ( 0.2120677 0.4287344 0.5000000), wk = 0.0025907 k( 123) = ( 0.2245423 0.4245423 0.5000000), wk = 0.0025907 k( 124) = ( 0.2370168 0.4203502 0.5000000), wk = 0.0025907 k( 125) = ( 0.2494914 0.4161581 0.5000000), wk = 0.0025907 k( 126) = ( 0.2619660 0.4119660 0.5000000), wk = 0.0025907 k( 127) = ( 0.2744406 0.4077739 0.5000000), wk = 0.0025907 k( 128) = ( 0.2869151 0.4035818 0.5000000), wk = 0.0025907 k( 129) = ( 0.2993897 0.3993897 0.5000000), wk = 0.0025907 k( 130) = ( 0.3118643 0.3951976 0.5000000), wk = 0.0025907 k( 131) = ( 0.3243388 0.3910055 0.5000000), wk = 0.0025907 k( 132) = ( 0.3368134 0.3868134 0.5000000), wk = 0.0025907 k( 133) = ( 0.3492880 0.3826213 0.5000000), wk = 0.0025907 k( 134) = ( 0.3617626 0.3784292 0.5000000), wk = 0.0025907 k( 135) = ( 0.3742371 0.3742371 0.5000000), wk = 0.0025907 k( 136) = ( 0.3742371 0.3742371 0.5000000), wk = 0.0025907 k( 137) = ( 0.3670403 0.3670403 0.5000000), wk = 0.0025907 k( 138) = ( 0.3598434 0.3598434 0.5000000), wk = 0.0025907 k( 139) = ( 0.3526465 0.3526465 0.5000000), wk = 0.0025907 k( 140) = ( 0.3454496 0.3454496 0.5000000), wk = 0.0025907 k( 141) = ( 0.3382528 0.3382528 0.5000000), wk = 0.0025907 k( 142) = ( 0.3310559 0.3310559 0.5000000), wk = 0.0025907 k( 143) = ( 0.3238590 0.3238590 0.5000000), wk = 0.0025907 k( 144) = ( 0.3166622 0.3166622 0.5000000), wk = 0.0025907 k( 145) = ( 0.3094653 0.3094653 0.5000000), wk = 0.0025907 k( 146) = ( 0.3022685 0.3022685 0.5000000), wk = 0.0025907 k( 147) = ( 0.2950716 0.2950716 0.5000000), wk = 0.0025907 k( 148) = ( 0.2878747 0.2878747 0.5000000), wk = 0.0025907 k( 149) = ( 0.2806778 0.2806778 0.5000000), wk = 0.0025907 k( 150) = ( 0.2734810 0.2734810 0.5000000), wk = 0.0025907 k( 151) = ( 0.2662841 0.2662841 0.5000000), wk = 0.0025907 k( 152) = ( 0.2590872 0.2590872 0.5000000), wk = 0.0025907 k( 153) = ( 0.2518904 0.2518904 0.5000000), wk = 0.0025907 k( 154) = ( 0.2446935 0.2446935 0.5000000), wk = 0.0025907 k( 155) = ( 0.2374966 0.2374966 0.5000000), wk = 0.0025907 k( 156) = ( 0.2302998 0.2302998 0.5000000), wk = 0.0025907 k( 157) = ( 0.2231029 0.2231029 0.5000000), wk = 0.0025907 k( 158) = ( 0.2159060 0.2159060 0.5000000), wk = 0.0025907 k( 159) = ( 0.2087092 0.2087092 0.5000000), wk = 0.0025907 k( 160) = ( 0.2015123 0.2015123 0.5000000), wk = 0.0025907 k( 161) = ( 0.1943154 0.1943154 0.5000000), wk = 0.0025907 k( 162) = ( 0.1871186 0.1871186 0.5000000), wk = 0.0025907 k( 163) = ( 0.1799217 0.1799217 0.5000000), wk = 0.0025907 k( 164) = ( 0.1727248 0.1727248 0.5000000), wk = 0.0025907 k( 165) = ( 0.1655280 0.1655280 0.5000000), wk = 0.0025907 k( 166) = ( 0.1583311 0.1583311 0.5000000), wk = 0.0025907 k( 167) = ( 0.1511342 0.1511342 0.5000000), wk = 0.0025907 k( 168) = ( 0.1439373 0.1439373 0.5000000), wk = 0.0025907 k( 169) = ( 0.1367405 0.1367405 0.5000000), wk = 0.0025907 k( 170) = ( 0.1295436 0.1295436 0.5000000), wk = 0.0025907 k( 171) = ( 0.1223468 0.1223467 0.5000000), wk = 0.0025907 k( 172) = ( 0.1151499 0.1151499 0.5000000), wk = 0.0025907 k( 173) = ( 0.1079530 0.1079530 0.5000000), wk = 0.0025907 k( 174) = ( 0.1007562 0.1007561 0.5000000), wk = 0.0025907 k( 175) = ( 0.0935593 0.0935593 0.5000000), wk = 0.0025907 k( 176) = ( 0.0863624 0.0863624 0.5000000), wk = 0.0025907 k( 177) = ( 0.0791656 0.0791655 0.5000000), wk = 0.0025907 k( 178) = ( 0.0719687 0.0719687 0.5000000), wk = 0.0025907 k( 179) = ( 0.0647718 0.0647718 0.5000000), wk = 0.0025907 k( 180) = ( 0.0575749 0.0575749 0.5000000), wk = 0.0025907 k( 181) = ( 0.0503781 0.0503781 0.5000000), wk = 0.0025907 k( 182) = ( 0.0431812 0.0431812 0.5000000), wk = 0.0025907 k( 183) = ( 0.0359843 0.0359843 0.5000000), wk = 0.0025907 k( 184) = ( 0.0287875 0.0287875 0.5000000), wk = 0.0025907 k( 185) = ( 0.0215906 0.0215906 0.5000000), wk = 0.0025907 k( 186) = ( 0.0143937 0.0143937 0.5000000), wk = 0.0025907 k( 187) = ( 0.0071969 0.0071969 0.5000000), wk = 0.0025907 k( 188) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025907 k( 189) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025907 k( 190) = ( 0.0000000 0.0000000 0.4736842), wk = 0.0025907 k( 191) = ( 0.0000000 0.0000000 0.4473684), wk = 0.0025907 k( 192) = ( 0.0000000 0.0000000 0.4210526), wk = 0.0025907 k( 193) = ( 0.0000000 0.0000000 0.3947368), wk = 0.0025907 k( 194) = ( 0.0000000 0.0000000 0.3684211), wk = 0.0025907 k( 195) = ( 0.0000000 0.0000000 0.3421053), wk = 0.0025907 k( 196) = ( 0.0000000 0.0000000 0.3157895), wk = 0.0025907 k( 197) = ( 0.0000000 0.0000000 0.2894737), wk = 0.0025907 k( 198) = ( 0.0000000 0.0000000 0.2631579), wk = 0.0025907 k( 199) = ( 0.0000000 0.0000000 0.2368421), wk = 0.0025907 k( 200) = ( 0.0000000 0.0000000 0.2105263), wk = 0.0025907 k( 201) = ( 0.0000000 0.0000000 0.1842105), wk = 0.0025907 k( 202) = ( 0.0000000 0.0000000 0.1578947), wk = 0.0025907 k( 203) = ( 0.0000000 0.0000000 0.1315790), wk = 0.0025907 k( 204) = ( 0.0000000 0.0000000 0.1052632), wk = 0.0025907 k( 205) = ( 0.0000000 0.0000000 0.0789474), wk = 0.0025907 k( 206) = ( 0.0000000 0.0000000 0.0526316), wk = 0.0025907 k( 207) = ( 0.0000000 0.0000000 0.0263158), wk = 0.0025907 k( 208) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025907 k( 209) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025907 k( 210) = ( -0.0102041 0.0102041 -0.0000000), wk = 0.0025907 k( 211) = ( -0.0204082 0.0204082 -0.0000000), wk = 0.0025907 k( 212) = ( -0.0306122 0.0306122 -0.0000000), wk = 0.0025907 k( 213) = ( -0.0408163 0.0408163 0.0000000), wk = 0.0025907 k( 214) = ( -0.0510204 0.0510204 0.0000000), wk = 0.0025907 k( 215) = ( -0.0612245 0.0612245 -0.0000000), wk = 0.0025907 k( 216) = ( -0.0714286 0.0714286 -0.0000000), wk = 0.0025907 k( 217) = ( -0.0816327 0.0816327 0.0000000), wk = 0.0025907 k( 218) = ( -0.0918367 0.0918367 0.0000000), wk = 0.0025907 k( 219) = ( -0.1020408 0.1020408 0.0000000), wk = 0.0025907 k( 220) = ( -0.1122449 0.1122449 0.0000000), wk = 0.0025907 k( 221) = ( -0.1224490 0.1224490 -0.0000000), wk = 0.0025907 k( 222) = ( -0.1326531 0.1326531 0.0000000), wk = 0.0025907 k( 223) = ( -0.1428571 0.1428571 -0.0000000), wk = 0.0025907 k( 224) = ( -0.1530612 0.1530612 0.0000000), wk = 0.0025907 k( 225) = ( -0.1632653 0.1632653 -0.0000000), wk = 0.0025907 k( 226) = ( -0.1734694 0.1734694 0.0000000), wk = 0.0025907 k( 227) = ( -0.1836735 0.1836735 0.0000000), wk = 0.0025907 k( 228) = ( -0.1938776 0.1938776 -0.0000000), wk = 0.0025907 k( 229) = ( -0.2040816 0.2040816 0.0000000), wk = 0.0025907 k( 230) = ( -0.2142857 0.2142857 -0.0000000), wk = 0.0025907 k( 231) = ( -0.2244898 0.2244898 0.0000000), wk = 0.0025907 k( 232) = ( -0.2346939 0.2346939 -0.0000000), wk = 0.0025907 k( 233) = ( -0.2448980 0.2448980 -0.0000000), wk = 0.0025907 k( 234) = ( -0.2551020 0.2551020 -0.0000000), wk = 0.0025907 k( 235) = ( -0.2653061 0.2653061 0.0000000), wk = 0.0025907 k( 236) = ( -0.2755102 0.2755102 0.0000000), wk = 0.0025907 k( 237) = ( -0.2857143 0.2857143 -0.0000000), wk = 0.0025907 k( 238) = ( -0.2959184 0.2959184 -0.0000000), wk = 0.0025907 k( 239) = ( -0.3061224 0.3061224 0.0000000), wk = 0.0025907 k( 240) = ( -0.3163265 0.3163265 0.0000000), wk = 0.0025907 k( 241) = ( -0.3265306 0.3265306 -0.0000000), wk = 0.0025907 k( 242) = ( -0.3367347 0.3367347 0.0000000), wk = 0.0025907 k( 243) = ( -0.3469388 0.3469388 0.0000000), wk = 0.0025907 k( 244) = ( -0.3571429 0.3571429 0.0000000), wk = 0.0025907 k( 245) = ( -0.3673469 0.3673469 0.0000000), wk = 0.0025907 k( 246) = ( -0.3775510 0.3775510 0.0000000), wk = 0.0025907 k( 247) = ( -0.3877551 0.3877551 -0.0000000), wk = 0.0025907 k( 248) = ( -0.3979592 0.3979592 -0.0000000), wk = 0.0025907 k( 249) = ( -0.4081633 0.4081633 0.0000000), wk = 0.0025907 k( 250) = ( -0.4183674 0.4183674 0.0000000), wk = 0.0025907 k( 251) = ( -0.4285714 0.4285714 -0.0000000), wk = 0.0025907 k( 252) = ( -0.4387755 0.4387755 0.0000000), wk = 0.0025907 k( 253) = ( -0.4489796 0.4489796 -0.0000000), wk = 0.0025907 k( 254) = ( -0.4591837 0.4591837 0.0000000), wk = 0.0025907 k( 255) = ( -0.4693878 0.4693878 -0.0000000), wk = 0.0025907 k( 256) = ( -0.4795918 0.4795918 -0.0000000), wk = 0.0025907 k( 257) = ( -0.4897959 0.4897959 -0.0000000), wk = 0.0025907 k( 258) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0025907 k( 259) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0025907 k( 260) = ( -0.4930132 0.5069868 -0.0000000), wk = 0.0025907 k( 261) = ( -0.4860263 0.5139736 0.0000000), wk = 0.0025907 k( 262) = ( -0.4790395 0.5209605 -0.0000000), wk = 0.0025907 k( 263) = ( -0.4720527 0.5279473 -0.0000000), wk = 0.0025907 k( 264) = ( -0.4650659 0.5349341 -0.0000000), wk = 0.0025907 k( 265) = ( -0.4580790 0.5419210 -0.0000000), wk = 0.0025907 k( 266) = ( -0.4510922 0.5489078 0.0000000), wk = 0.0025907 k( 267) = ( -0.4441054 0.5558946 0.0000000), wk = 0.0025907 k( 268) = ( -0.4371186 0.5628814 -0.0000000), wk = 0.0025907 k( 269) = ( -0.4301317 0.5698683 0.0000000), wk = 0.0025907 k( 270) = ( -0.4231449 0.5768551 -0.0000000), wk = 0.0025907 k( 271) = ( -0.4161581 0.5838419 0.0000000), wk = 0.0025907 k( 272) = ( -0.4091713 0.5908287 0.0000000), wk = 0.0025907 k( 273) = ( -0.4021844 0.5978156 -0.0000000), wk = 0.0025907 k( 274) = ( -0.3951976 0.6048024 0.0000000), wk = 0.0025907 k( 275) = ( -0.3882108 0.6117892 -0.0000000), wk = 0.0025907 k( 276) = ( -0.3812239 0.6187760 -0.0000000), wk = 0.0025907 k( 277) = ( -0.3742371 0.6257629 -0.0000000), wk = 0.0025907 k( 278) = ( -0.3742371 0.6257629 -0.0000000), wk = 0.0025907 k( 279) = ( -0.3742371 0.6257629 0.0263158), wk = 0.0025907 k( 280) = ( -0.3742371 0.6257629 0.0526316), wk = 0.0025907 k( 281) = ( -0.3742371 0.6257629 0.0789474), wk = 0.0025907 k( 282) = ( -0.3742371 0.6257629 0.1052632), wk = 0.0025907 k( 283) = ( -0.3742371 0.6257629 0.1315790), wk = 0.0025907 k( 284) = ( -0.3742371 0.6257629 0.1578947), wk = 0.0025907 k( 285) = ( -0.3742371 0.6257629 0.1842105), wk = 0.0025907 k( 286) = ( -0.3742371 0.6257629 0.2105263), wk = 0.0025907 k( 287) = ( -0.3742371 0.6257629 0.2368421), wk = 0.0025907 k( 288) = ( -0.3742371 0.6257629 0.2631579), wk = 0.0025907 k( 289) = ( -0.3742371 0.6257629 0.2894737), wk = 0.0025907 k( 290) = ( -0.3742371 0.6257629 0.3157895), wk = 0.0025907 k( 291) = ( -0.3742371 0.6257629 0.3421053), wk = 0.0025907 k( 292) = ( -0.3742371 0.6257629 0.3684211), wk = 0.0025907 k( 293) = ( -0.3742371 0.6257629 0.3947368), wk = 0.0025907 k( 294) = ( -0.3742371 0.6257629 0.4210526), wk = 0.0025907 k( 295) = ( -0.3742371 0.6257629 0.4473684), wk = 0.0025907 k( 296) = ( -0.3742371 0.6257629 0.4736842), wk = 0.0025907 k( 297) = ( -0.3742371 0.6257629 0.5000000), wk = 0.0025907 k( 298) = ( -0.3742371 0.6257629 0.5000000), wk = 0.0025907 k( 299) = ( -0.3812239 0.6187760 0.5000000), wk = 0.0025907 k( 300) = ( -0.3882108 0.6117892 0.5000000), wk = 0.0025907 k( 301) = ( -0.3951976 0.6048024 0.5000000), wk = 0.0025907 k( 302) = ( -0.4021844 0.5978156 0.5000000), wk = 0.0025907 k( 303) = ( -0.4091713 0.5908287 0.5000000), wk = 0.0025907 k( 304) = ( -0.4161581 0.5838419 0.5000000), wk = 0.0025907 k( 305) = ( -0.4231449 0.5768551 0.5000000), wk = 0.0025907 k( 306) = ( -0.4301317 0.5698683 0.5000000), wk = 0.0025907 k( 307) = ( -0.4371186 0.5628814 0.5000000), wk = 0.0025907 k( 308) = ( -0.4441054 0.5558946 0.5000000), wk = 0.0025907 k( 309) = ( -0.4510922 0.5489078 0.5000000), wk = 0.0025907 k( 310) = ( -0.4580790 0.5419210 0.5000000), wk = 0.0025907 k( 311) = ( -0.4650659 0.5349341 0.5000000), wk = 0.0025907 k( 312) = ( -0.4720527 0.5279473 0.5000000), wk = 0.0025907 k( 313) = ( -0.4790395 0.5209605 0.5000000), wk = 0.0025907 k( 314) = ( -0.4860263 0.5139736 0.5000000), wk = 0.0025907 k( 315) = ( -0.4930132 0.5069868 0.5000000), wk = 0.0025907 k( 316) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0025907 k( 317) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0025907 k( 318) = ( -0.5000000 0.5000000 0.4736842), wk = 0.0025907 k( 319) = ( -0.5000000 0.5000000 0.4473684), wk = 0.0025907 k( 320) = ( -0.5000000 0.5000000 0.4210526), wk = 0.0025907 k( 321) = ( -0.5000000 0.5000000 0.3947368), wk = 0.0025907 k( 322) = ( -0.5000000 0.5000000 0.3684211), wk = 0.0025907 k( 323) = ( -0.5000000 0.5000000 0.3421053), wk = 0.0025907 k( 324) = ( -0.5000000 0.5000000 0.3157895), wk = 0.0025907 k( 325) = ( -0.5000000 0.5000000 0.2894737), wk = 0.0025907 k( 326) = ( -0.5000000 0.5000000 0.2631579), wk = 0.0025907 k( 327) = ( -0.5000000 0.5000000 0.2368421), wk = 0.0025907 k( 328) = ( -0.5000000 0.5000000 0.2105263), wk = 0.0025907 k( 329) = ( -0.5000000 0.5000000 0.1842105), wk = 0.0025907 k( 330) = ( -0.5000000 0.5000000 0.1578947), wk = 0.0025907 k( 331) = ( -0.5000000 0.5000000 0.1315790), wk = 0.0025907 k( 332) = ( -0.5000000 0.5000000 0.1052632), wk = 0.0025907 k( 333) = ( -0.5000000 0.5000000 0.0789474), wk = 0.0025907 k( 334) = ( -0.5000000 0.5000000 0.0526316), wk = 0.0025907 k( 335) = ( -0.5000000 0.5000000 0.0263158), wk = 0.0025907 k( 336) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0025907 k( 337) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025907 k( 338) = ( -0.0102041 0.0102041 0.5000000), wk = 0.0025907 k( 339) = ( -0.0204082 0.0204082 0.5000000), wk = 0.0025907 k( 340) = ( -0.0306122 0.0306122 0.5000000), wk = 0.0025907 k( 341) = ( -0.0408163 0.0408163 0.5000000), wk = 0.0025907 k( 342) = ( -0.0510204 0.0510204 0.5000000), wk = 0.0025907 k( 343) = ( -0.0612245 0.0612245 0.5000000), wk = 0.0025907 k( 344) = ( -0.0714286 0.0714286 0.5000000), wk = 0.0025907 k( 345) = ( -0.0816327 0.0816327 0.5000000), wk = 0.0025907 k( 346) = ( -0.0918367 0.0918367 0.5000000), wk = 0.0025907 k( 347) = ( -0.1020408 0.1020408 0.5000000), wk = 0.0025907 k( 348) = ( -0.1122449 0.1122449 0.5000000), wk = 0.0025907 k( 349) = ( -0.1224490 0.1224490 0.5000000), wk = 0.0025907 k( 350) = ( -0.1326531 0.1326531 0.5000000), wk = 0.0025907 k( 351) = ( -0.1428571 0.1428571 0.5000000), wk = 0.0025907 k( 352) = ( -0.1530612 0.1530612 0.5000000), wk = 0.0025907 k( 353) = ( -0.1632653 0.1632653 0.5000000), wk = 0.0025907 k( 354) = ( -0.1734694 0.1734694 0.5000000), wk = 0.0025907 k( 355) = ( -0.1836735 0.1836735 0.5000000), wk = 0.0025907 k( 356) = ( -0.1938776 0.1938776 0.5000000), wk = 0.0025907 k( 357) = ( -0.2040816 0.2040816 0.5000000), wk = 0.0025907 k( 358) = ( -0.2142857 0.2142857 0.5000000), wk = 0.0025907 k( 359) = ( -0.2244898 0.2244898 0.5000000), wk = 0.0025907 k( 360) = ( -0.2346939 0.2346939 0.5000000), wk = 0.0025907 k( 361) = ( -0.2448980 0.2448980 0.5000000), wk = 0.0025907 k( 362) = ( -0.2551020 0.2551020 0.5000000), wk = 0.0025907 k( 363) = ( -0.2653061 0.2653061 0.5000000), wk = 0.0025907 k( 364) = ( -0.2755102 0.2755102 0.5000000), wk = 0.0025907 k( 365) = ( -0.2857143 0.2857143 0.5000000), wk = 0.0025907 k( 366) = ( -0.2959184 0.2959184 0.5000000), wk = 0.0025907 k( 367) = ( -0.3061224 0.3061224 0.5000000), wk = 0.0025907 k( 368) = ( -0.3163265 0.3163265 0.5000000), wk = 0.0025907 k( 369) = ( -0.3265306 0.3265306 0.5000000), wk = 0.0025907 k( 370) = ( -0.3367347 0.3367347 0.5000000), wk = 0.0025907 k( 371) = ( -0.3469388 0.3469388 0.5000000), wk = 0.0025907 k( 372) = ( -0.3571429 0.3571429 0.5000000), wk = 0.0025907 k( 373) = ( -0.3673469 0.3673469 0.5000000), wk = 0.0025907 k( 374) = ( -0.3775510 0.3775510 0.5000000), wk = 0.0025907 k( 375) = ( -0.3877551 0.3877551 0.5000000), wk = 0.0025907 k( 376) = ( -0.3979592 0.3979592 0.5000000), wk = 0.0025907 k( 377) = ( -0.4081633 0.4081633 0.5000000), wk = 0.0025907 k( 378) = ( -0.4183674 0.4183674 0.5000000), wk = 0.0025907 k( 379) = ( -0.4285714 0.4285714 0.5000000), wk = 0.0025907 k( 380) = ( -0.4387755 0.4387755 0.5000000), wk = 0.0025907 k( 381) = ( -0.4489796 0.4489796 0.5000000), wk = 0.0025907 k( 382) = ( -0.4591837 0.4591837 0.5000000), wk = 0.0025907 k( 383) = ( -0.4693878 0.4693878 0.5000000), wk = 0.0025907 k( 384) = ( -0.4795918 0.4795918 0.5000000), wk = 0.0025907 k( 385) = ( -0.4897959 0.4897959 0.5000000), wk = 0.0025907 k( 386) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0025907 Dense grid: 53265 G-vectors FFT dimensions: ( 40, 40, 80) Smooth grid: 39487 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 230, 36) NL pseudopotentials 0.17 Mb ( 115, 96) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1114) G-vector shells 0.00 Mb ( 568) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.51 Mb ( 230, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.11 Mb ( 96, 2, 36) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./BrCl.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 42.7 secs Computing kpt #: 2 total cpu time spent up to now is 43.9 secs Computing kpt #: 3 total cpu time spent up to now is 44.6 secs Computing kpt #: 4 total cpu time spent up to now is 45.4 secs Computing kpt #: 5 total cpu time spent up to now is 46.2 secs Computing kpt #: 6 total cpu time spent up to now is 47.2 secs Computing kpt #: 7 total cpu time spent up to now is 48.7 secs Computing kpt #: 8 total cpu time spent up to now is 51.0 secs Computing kpt #: 9 total cpu time spent up to now is 52.7 secs Computing kpt #: 10 total cpu time spent up to now is 54.2 secs Computing kpt #: 11 total cpu time spent up to now is 55.2 secs Computing kpt #: 12 total cpu time spent up to now is 56.2 secs Computing kpt #: 13 total cpu time spent up to now is 57.0 secs Computing kpt #: 14 total cpu time spent up to now is 57.9 secs Computing kpt #: 15 total cpu time spent up to now is 58.9 secs Computing kpt #: 16 total cpu time spent up to now is 60.4 secs Computing kpt #: 17 total cpu time spent up to now is 63.7 secs Computing kpt #: 18 total cpu time spent up to now is 65.6 secs Computing kpt #: 19 total cpu time spent up to now is 68.3 secs Computing kpt #: 20 total cpu time spent up to now is 70.1 secs Computing kpt #: 21 total cpu time spent up to now is 71.4 secs Computing kpt #: 22 total cpu time spent up to now is 72.9 secs Computing kpt #: 23 total cpu time spent up to now is 73.9 secs Computing kpt #: 24 total cpu time spent up to now is 75.1 secs Computing kpt #: 25 total cpu time spent up to now is 76.5 secs Computing kpt #: 26 total cpu time spent up to now is 77.6 secs Computing kpt #: 27 total cpu time spent up to now is 78.7 secs Computing kpt #: 28 total cpu time spent up to now is 80.6 secs Computing kpt #: 29 total cpu time spent up to now is 82.2 secs Computing kpt #: 30 total cpu time spent up to now is 84.1 secs Computing kpt #: 31 total cpu time spent up to now is 85.6 secs Computing kpt #: 32 total cpu time spent up to now is 86.7 secs Computing kpt #: 33 total cpu time spent up to now is 87.9 secs Computing kpt #: 34 total cpu time spent up to now is 89.1 secs Computing kpt #: 35 total cpu time spent up to now is 90.3 secs Computing kpt #: 36 total cpu time spent up to now is 92.2 secs Computing kpt #: 37 total cpu time spent up to now is 93.8 secs Computing kpt #: 38 total cpu time spent up to now is 94.6 secs Computing kpt #: 39 total cpu time spent up to now is 95.7 secs Computing kpt #: 40 total cpu time spent up to now is 96.6 secs Computing kpt #: 41 total cpu time spent up to now is 97.7 secs Computing kpt #: 42 total cpu time spent up to now is 98.6 secs Computing kpt #: 43 total cpu time spent up to now is 99.6 secs Computing kpt #: 44 total cpu time spent up to now is 100.6 secs Computing kpt #: 45 total cpu time spent up to now is 101.6 secs Computing kpt #: 46 total cpu time spent up to now is 103.1 secs Computing kpt #: 47 total cpu time spent up to now is 104.4 secs Computing kpt #: 48 total cpu time spent up to now is 106.0 secs Computing kpt #: 49 total cpu time spent up to now is 108.0 secs Computing kpt #: 50 total cpu time spent up to now is 109.8 secs Computing kpt #: 51 total cpu time spent up to now is 111.3 secs Computing kpt #: 52 total cpu time spent up to now is 114.3 secs Computing kpt #: 53 total cpu time spent up to now is 115.3 secs Computing kpt #: 54 total cpu time spent up to now is 116.4 secs Computing kpt #: 55 total cpu time spent up to now is 117.4 secs Computing kpt #: 56 total cpu time spent up to now is 118.5 secs Computing kpt #: 57 total cpu time spent up to now is 119.5 secs Computing kpt #: 58 total cpu time spent up to now is 120.6 secs Computing kpt #: 59 total cpu time spent up to now is 122.1 secs Computing kpt #: 60 total cpu time spent up to now is 123.6 secs Computing kpt #: 61 total cpu time spent up to now is 125.0 secs Computing kpt #: 62 total cpu time spent up to now is 126.9 secs Computing kpt #: 63 total cpu time spent up to now is 128.7 secs Computing kpt #: 64 total cpu time spent up to now is 130.7 secs Computing kpt #: 65 total cpu time spent up to now is 132.6 secs Computing kpt #: 66 total cpu time spent up to now is 133.7 secs Computing kpt #: 67 total cpu time spent up to now is 137.7 secs Computing kpt #: 68 total cpu time spent up to now is 140.4 secs Computing kpt #: 69 total cpu time spent up to now is 141.8 secs Computing kpt #: 70 total cpu time spent up to now is 142.9 secs Computing kpt #: 71 total cpu time spent up to now is 143.9 secs Computing kpt #: 72 total cpu time spent up to now is 145.4 secs Computing kpt #: 73 total cpu time spent up to now is 146.9 secs Computing kpt #: 74 total cpu time spent up to now is 148.8 secs Computing kpt #: 75 total cpu time spent up to now is 151.2 secs Computing kpt #: 76 total cpu time spent up to now is 152.3 secs Computing kpt #: 77 total cpu time spent up to now is 155.1 secs Computing kpt #: 78 total cpu time spent up to now is 157.0 secs Computing kpt #: 79 total cpu time spent up to now is 158.0 secs Computing kpt #: 80 total cpu time spent up to now is 158.9 secs Computing kpt #: 81 total cpu time spent up to now is 160.2 secs Computing kpt #: 82 total cpu time spent up to now is 161.1 secs Computing kpt #: 83 total cpu time spent up to now is 162.0 secs Computing kpt #: 84 total cpu time spent up to now is 162.9 secs Computing kpt #: 85 total cpu time spent up to now is 163.7 secs Computing kpt #: 86 total cpu time spent up to now is 164.7 secs Computing kpt #: 87 total cpu time spent up to now is 165.6 secs Computing kpt #: 88 total cpu time spent up to now is 166.8 secs Computing kpt #: 89 total cpu time spent up to now is 167.9 secs Computing kpt #: 90 total cpu time spent up to now is 169.2 secs Computing kpt #: 91 total cpu time spent up to now is 170.1 secs Computing kpt #: 92 total cpu time spent up to now is 171.0 secs Computing kpt #: 93 total cpu time spent up to now is 171.8 secs Computing kpt #: 94 total cpu time spent up to now is 173.2 secs Computing kpt #: 95 total cpu time spent up to now is 174.1 secs Computing kpt #: 96 total cpu time spent up to now is 175.0 secs Computing kpt #: 97 total cpu time spent up to now is 175.8 secs Computing kpt #: 98 total cpu time spent up to now is 176.8 secs Computing kpt #: 99 total cpu time spent up to now is 177.9 secs Computing kpt #: 100 total cpu time spent up to now is 179.7 secs Computing kpt #: 101 total cpu time spent up to now is 180.6 secs Computing kpt #: 102 total cpu time spent up to now is 181.4 secs Computing kpt #: 103 total cpu time spent up to now is 182.5 secs Computing kpt #: 104 total cpu time spent up to now is 183.9 secs Computing kpt #: 105 total cpu time spent up to now is 184.8 secs Computing kpt #: 106 total cpu time spent up to now is 185.7 secs Computing kpt #: 107 total cpu time spent up to now is 186.6 secs Computing kpt #: 108 total cpu time spent up to now is 187.6 secs Computing kpt #: 109 total cpu time spent up to now is 189.3 secs Computing kpt #: 110 total cpu time spent up to now is 190.5 secs Computing kpt #: 111 total cpu time spent up to now is 191.9 secs Computing kpt #: 112 total cpu time spent up to now is 193.7 secs Computing kpt #: 113 total cpu time spent up to now is 195.0 secs Computing kpt #: 114 total cpu time spent up to now is 196.0 secs Computing kpt #: 115 total cpu time spent up to now is 197.1 secs Computing kpt #: 116 total cpu time spent up to now is 198.3 secs Computing kpt #: 117 total cpu time spent up to now is 199.4 secs Computing kpt #: 118 total cpu time spent up to now is 201.3 secs Computing kpt #: 119 total cpu time spent up to now is 202.2 secs Computing kpt #: 120 total cpu time spent up to now is 203.2 secs Computing kpt #: 121 total cpu time spent up to now is 204.1 secs Computing kpt #: 122 total cpu time spent up to now is 205.1 secs Computing kpt #: 123 total cpu time spent up to now is 207.0 secs Computing kpt #: 124 total cpu time spent up to now is 208.9 secs Computing kpt #: 125 total cpu time spent up to now is 210.5 secs Computing kpt #: 126 total cpu time spent up to now is 212.5 secs Computing kpt #: 127 total cpu time spent up to now is 214.3 secs Computing kpt #: 128 total cpu time spent up to now is 216.1 secs Computing kpt #: 129 total cpu time spent up to now is 217.3 secs Computing kpt #: 130 total cpu time spent up to now is 218.5 secs Computing kpt #: 131 total cpu time spent up to now is 220.2 secs Computing kpt #: 132 total cpu time spent up to now is 221.9 secs Computing kpt #: 133 total cpu time spent up to now is 223.9 secs Computing kpt #: 134 total cpu time spent up to now is 226.0 secs Computing kpt #: 135 total cpu time spent up to now is 227.4 secs Computing kpt #: 136 total cpu time spent up to now is 228.4 secs Computing kpt #: 137 total cpu time spent up to now is 229.4 secs Computing kpt #: 138 total cpu time spent up to now is 230.6 secs Computing kpt #: 139 total cpu time spent up to now is 233.6 secs Computing kpt #: 140 total cpu time spent up to now is 235.4 secs Computing kpt #: 141 total cpu time spent up to now is 236.8 secs Computing kpt #: 142 total cpu time spent up to now is 238.3 secs Computing kpt #: 143 total cpu time spent up to now is 240.3 secs Computing kpt #: 144 total cpu time spent up to now is 241.9 secs Computing kpt #: 145 total cpu time spent up to now is 243.5 secs Computing kpt #: 146 total cpu time spent up to now is 245.0 secs Computing kpt #: 147 total cpu time spent up to now is 246.5 secs Computing kpt #: 148 total cpu time spent up to now is 247.9 secs Computing kpt #: 149 total cpu time spent up to now is 249.1 secs Computing kpt #: 150 total cpu time spent up to now is 253.3 secs Computing kpt #: 151 total cpu time spent up to now is 255.2 secs Computing kpt #: 152 total cpu time spent up to now is 256.6 secs Computing kpt #: 153 total cpu time spent up to now is 258.8 secs Computing kpt #: 154 total cpu time spent up to now is 260.2 secs Computing kpt #: 155 total cpu time spent up to now is 261.1 secs Computing kpt #: 156 total cpu time spent up to now is 262.1 secs Computing kpt #: 157 total cpu time spent up to now is 262.9 secs Computing kpt #: 158 total cpu time spent up to now is 263.8 secs Computing kpt #: 159 total cpu time spent up to now is 264.6 secs Computing kpt #: 160 total cpu time spent up to now is 265.5 secs Computing kpt #: 161 total cpu time spent up to now is 266.4 secs Computing kpt #: 162 total cpu time spent up to now is 267.5 secs Computing kpt #: 163 total cpu time spent up to now is 268.6 secs Computing kpt #: 164 total cpu time spent up to now is 269.4 secs Computing kpt #: 165 total cpu time spent up to now is 270.2 secs Computing kpt #: 166 total cpu time spent up to now is 271.0 secs Computing kpt #: 167 total cpu time spent up to now is 271.7 secs Computing kpt #: 168 total cpu time spent up to now is 272.5 secs Computing kpt #: 169 total cpu time spent up to now is 273.3 secs Computing kpt #: 170 total cpu time spent up to now is 274.8 secs Computing kpt #: 171 total cpu time spent up to now is 276.6 secs Computing kpt #: 172 total cpu time spent up to now is 278.9 secs Computing kpt #: 173 total cpu time spent up to now is 280.9 secs Computing kpt #: 174 total cpu time spent up to now is 282.8 secs Computing kpt #: 175 total cpu time spent up to now is 283.6 secs Computing kpt #: 176 total cpu time spent up to now is 284.5 secs Computing kpt #: 177 total cpu time spent up to now is 285.3 secs Computing kpt #: 178 total cpu time spent up to now is 286.1 secs Computing kpt #: 179 total cpu time spent up to now is 286.9 secs Computing kpt #: 180 total cpu time spent up to now is 288.2 secs Computing kpt #: 181 total cpu time spent up to now is 289.0 secs Computing kpt #: 182 total cpu time spent up to now is 290.3 secs Computing kpt #: 183 total cpu time spent up to now is 291.3 secs Computing kpt #: 184 total cpu time spent up to now is 292.5 secs Computing kpt #: 185 total cpu time spent up to now is 294.0 secs Computing kpt #: 186 total cpu time spent up to now is 295.6 secs Computing kpt #: 187 total cpu time spent up to now is 297.8 secs Computing kpt #: 188 total cpu time spent up to now is 299.4 secs Computing kpt #: 189 total cpu time spent up to now is 300.8 secs Computing kpt #: 190 total cpu time spent up to now is 301.6 secs Computing kpt #: 191 total cpu time spent up to now is 302.5 secs Computing kpt #: 192 total cpu time spent up to now is 303.5 secs Computing kpt #: 193 total cpu time spent up to now is 304.3 secs Computing kpt #: 194 total cpu time spent up to now is 305.4 secs Computing kpt #: 195 total cpu time spent up to now is 306.5 secs Computing kpt #: 196 total cpu time spent up to now is 307.7 secs Computing kpt #: 197 total cpu time spent up to now is 308.8 secs Computing kpt #: 198 total cpu time spent up to now is 310.0 secs Computing kpt #: 199 total cpu time spent up to now is 311.6 secs Computing kpt #: 200 total cpu time spent up to now is 312.4 secs Computing kpt #: 201 total cpu time spent up to now is 313.2 secs Computing kpt #: 202 total cpu time spent up to now is 313.9 secs Computing kpt #: 203 total cpu time spent up to now is 315.0 secs Computing kpt #: 204 total cpu time spent up to now is 316.9 secs Computing kpt #: 205 total cpu time spent up to now is 318.0 secs Computing kpt #: 206 total cpu time spent up to now is 319.4 secs Computing kpt #: 207 total cpu time spent up to now is 321.4 secs Computing kpt #: 208 total cpu time spent up to now is 323.9 secs Computing kpt #: 209 total cpu time spent up to now is 324.7 secs Computing kpt #: 210 total cpu time spent up to now is 325.4 secs Computing kpt #: 211 total cpu time spent up to now is 326.2 secs Computing kpt #: 212 total cpu time spent up to now is 326.9 secs Computing kpt #: 213 total cpu time spent up to now is 327.7 secs Computing kpt #: 214 total cpu time spent up to now is 328.5 secs Computing kpt #: 215 total cpu time spent up to now is 329.4 secs Computing kpt #: 216 total cpu time spent up to now is 330.4 secs Computing kpt #: 217 total cpu time spent up to now is 331.7 secs Computing kpt #: 218 total cpu time spent up to now is 333.3 secs Computing kpt #: 219 total cpu time spent up to now is 334.3 secs Computing kpt #: 220 total cpu time spent up to now is 335.1 secs Computing kpt #: 221 total cpu time spent up to now is 336.0 secs Computing kpt #: 222 total cpu time spent up to now is 336.8 secs Computing kpt #: 223 total cpu time spent up to now is 337.7 secs Computing kpt #: 224 total cpu time spent up to now is 339.0 secs Computing kpt #: 225 total cpu time spent up to now is 340.2 secs Computing kpt #: 226 total cpu time spent up to now is 341.3 secs Computing kpt #: 227 total cpu time spent up to now is 342.3 secs Computing kpt #: 228 total cpu time spent up to now is 343.3 secs Computing kpt #: 229 total cpu time spent up to now is 344.3 secs Computing kpt #: 230 total cpu time spent up to now is 345.4 secs Computing kpt #: 231 total cpu time spent up to now is 347.4 secs Computing kpt #: 232 total cpu time spent up to now is 349.2 secs Computing kpt #: 233 total cpu time spent up to now is 351.0 secs Computing kpt #: 234 total cpu time spent up to now is 352.4 secs Computing kpt #: 235 total cpu time spent up to now is 353.5 secs Computing kpt #: 236 total cpu time spent up to now is 355.3 secs Computing kpt #: 237 total cpu time spent up to now is 357.4 secs Computing kpt #: 238 total cpu time spent up to now is 359.5 secs Computing kpt #: 239 total cpu time spent up to now is 362.5 secs Computing kpt #: 240 total cpu time spent up to now is 364.6 secs Computing kpt #: 241 total cpu time spent up to now is 366.4 secs Computing kpt #: 242 total cpu time spent up to now is 369.4 secs Computing kpt #: 243 total cpu time spent up to now is 370.6 secs Computing kpt #: 244 total cpu time spent up to now is 371.7 secs Computing kpt #: 245 total cpu time spent up to now is 372.9 secs Computing kpt #: 246 total cpu time spent up to now is 374.0 secs Computing kpt #: 247 total cpu time spent up to now is 376.7 secs Computing kpt #: 248 total cpu time spent up to now is 378.7 secs Computing kpt #: 249 total cpu time spent up to now is 379.8 secs Computing kpt #: 250 total cpu time spent up to now is 380.8 secs Computing kpt #: 251 total cpu time spent up to now is 382.0 secs Computing kpt #: 252 total cpu time spent up to now is 383.1 secs Computing kpt #: 253 total cpu time spent up to now is 384.5 secs Computing kpt #: 254 total cpu time spent up to now is 386.5 secs Computing kpt #: 255 total cpu time spent up to now is 388.4 secs Computing kpt #: 256 total cpu time spent up to now is 390.2 secs Computing kpt #: 257 total cpu time spent up to now is 392.4 secs Computing kpt #: 258 total cpu time spent up to now is 394.0 secs Computing kpt #: 259 total cpu time spent up to now is 396.0 secs Computing kpt #: 260 total cpu time spent up to now is 397.6 secs Computing kpt #: 261 total cpu time spent up to now is 398.6 secs Computing kpt #: 262 total cpu time spent up to now is 399.7 secs Computing kpt #: 263 total cpu time spent up to now is 400.9 secs Computing kpt #: 264 total cpu time spent up to now is 402.7 secs Computing kpt #: 265 total cpu time spent up to now is 404.8 secs Computing kpt #: 266 total cpu time spent up to now is 406.5 secs Computing kpt #: 267 total cpu time spent up to now is 407.7 secs Computing kpt #: 268 total cpu time spent up to now is 409.0 secs Computing kpt #: 269 total cpu time spent up to now is 410.3 secs Computing kpt #: 270 total cpu time spent up to now is 411.7 secs Computing kpt #: 271 total cpu time spent up to now is 412.8 secs Computing kpt #: 272 total cpu time spent up to now is 414.2 secs Computing kpt #: 273 total cpu time spent up to now is 416.0 secs Computing kpt #: 274 total cpu time spent up to now is 417.8 secs Computing kpt #: 275 total cpu time spent up to now is 419.7 secs Computing kpt #: 276 total cpu time spent up to now is 420.9 secs Computing kpt #: 277 total cpu time spent up to now is 422.0 secs Computing kpt #: 278 total cpu time spent up to now is 423.0 secs Computing kpt #: 279 total cpu time spent up to now is 424.1 secs Computing kpt #: 280 total cpu time spent up to now is 425.2 secs Computing kpt #: 281 total cpu time spent up to now is 426.7 secs Computing kpt #: 282 total cpu time spent up to now is 428.8 secs Computing kpt #: 283 total cpu time spent up to now is 430.0 secs Computing kpt #: 284 total cpu time spent up to now is 431.8 secs Computing kpt #: 285 total cpu time spent up to now is 433.8 secs Computing kpt #: 286 total cpu time spent up to now is 435.1 secs Computing kpt #: 287 total cpu time spent up to now is 436.6 secs Computing kpt #: 288 total cpu time spent up to now is 437.9 secs Computing kpt #: 289 total cpu time spent up to now is 439.8 secs Computing kpt #: 290 total cpu time spent up to now is 441.7 secs Computing kpt #: 291 total cpu time spent up to now is 444.0 secs Computing kpt #: 292 total cpu time spent up to now is 447.0 secs Computing kpt #: 293 total cpu time spent up to now is 450.0 secs Computing kpt #: 294 total cpu time spent up to now is 452.0 secs Computing kpt #: 295 total cpu time spent up to now is 454.4 secs Computing kpt #: 296 total cpu time spent up to now is 455.5 secs Computing kpt #: 297 total cpu time spent up to now is 456.9 secs Computing kpt #: 298 total cpu time spent up to now is 458.8 secs Computing kpt #: 299 total cpu time spent up to now is 460.1 secs Computing kpt #: 300 total cpu time spent up to now is 461.1 secs Computing kpt #: 301 total cpu time spent up to now is 462.1 secs Computing kpt #: 302 total cpu time spent up to now is 463.1 secs Computing kpt #: 303 total cpu time spent up to now is 464.3 secs Computing kpt #: 304 total cpu time spent up to now is 466.0 secs Computing kpt #: 305 total cpu time spent up to now is 468.2 secs Computing kpt #: 306 total cpu time spent up to now is 470.3 secs Computing kpt #: 307 total cpu time spent up to now is 472.5 secs Computing kpt #: 308 total cpu time spent up to now is 473.6 secs Computing kpt #: 309 total cpu time spent up to now is 475.1 secs Computing kpt #: 310 total cpu time spent up to now is 476.0 secs Computing kpt #: 311 total cpu time spent up to now is 476.8 secs Computing kpt #: 312 total cpu time spent up to now is 477.7 secs Computing kpt #: 313 total cpu time spent up to now is 479.1 secs Computing kpt #: 314 total cpu time spent up to now is 480.4 secs Computing kpt #: 315 total cpu time spent up to now is 481.4 secs Computing kpt #: 316 total cpu time spent up to now is 482.2 secs Computing kpt #: 317 total cpu time spent up to now is 484.3 secs Computing kpt #: 318 total cpu time spent up to now is 486.3 secs Computing kpt #: 319 total cpu time spent up to now is 489.1 secs Computing kpt #: 320 total cpu time spent up to now is 490.3 secs Computing kpt #: 321 total cpu time spent up to now is 491.5 secs Computing kpt #: 322 total cpu time spent up to now is 492.4 secs Computing kpt #: 323 total cpu time spent up to now is 493.4 secs Computing kpt #: 324 total cpu time spent up to now is 494.3 secs Computing kpt #: 325 total cpu time spent up to now is 495.5 secs Computing kpt #: 326 total cpu time spent up to now is 496.6 secs Computing kpt #: 327 total cpu time spent up to now is 497.7 secs Computing kpt #: 328 total cpu time spent up to now is 498.6 secs Computing kpt #: 329 total cpu time spent up to now is 499.6 secs Computing kpt #: 330 total cpu time spent up to now is 500.6 secs Computing kpt #: 331 total cpu time spent up to now is 501.7 secs Computing kpt #: 332 total cpu time spent up to now is 503.2 secs Computing kpt #: 333 total cpu time spent up to now is 504.2 secs Computing kpt #: 334 total cpu time spent up to now is 505.2 secs Computing kpt #: 335 total cpu time spent up to now is 506.2 secs Computing kpt #: 336 total cpu time spent up to now is 507.1 secs Computing kpt #: 337 total cpu time spent up to now is 508.1 secs Computing kpt #: 338 total cpu time spent up to now is 509.2 secs Computing kpt #: 339 total cpu time spent up to now is 510.2 secs Computing kpt #: 340 total cpu time spent up to now is 511.3 secs Computing kpt #: 341 total cpu time spent up to now is 512.9 secs Computing kpt #: 342 total cpu time spent up to now is 514.2 secs Computing kpt #: 343 total cpu time spent up to now is 515.1 secs Computing kpt #: 344 total cpu time spent up to now is 515.9 secs Computing kpt #: 345 total cpu time spent up to now is 516.7 secs Computing kpt #: 346 total cpu time spent up to now is 517.5 secs Computing kpt #: 347 total cpu time spent up to now is 518.3 secs Computing kpt #: 348 total cpu time spent up to now is 519.2 secs Computing kpt #: 349 total cpu time spent up to now is 520.0 secs Computing kpt #: 350 total cpu time spent up to now is 520.8 secs Computing kpt #: 351 total cpu time spent up to now is 521.7 secs Computing kpt #: 352 total cpu time spent up to now is 522.6 secs Computing kpt #: 353 total cpu time spent up to now is 523.5 secs Computing kpt #: 354 total cpu time spent up to now is 524.7 secs Computing kpt #: 355 total cpu time spent up to now is 525.8 secs Computing kpt #: 356 total cpu time spent up to now is 528.1 secs Computing kpt #: 357 total cpu time spent up to now is 530.3 secs Computing kpt #: 358 total cpu time spent up to now is 533.2 secs Computing kpt #: 359 total cpu time spent up to now is 534.3 secs Computing kpt #: 360 total cpu time spent up to now is 535.3 secs Computing kpt #: 361 total cpu time spent up to now is 536.3 secs Computing kpt #: 362 total cpu time spent up to now is 538.1 secs Computing kpt #: 363 total cpu time spent up to now is 539.7 secs Computing kpt #: 364 total cpu time spent up to now is 542.7 secs Computing kpt #: 365 total cpu time spent up to now is 543.9 secs Computing kpt #: 366 total cpu time spent up to now is 545.2 secs Computing kpt #: 367 total cpu time spent up to now is 546.2 secs Computing kpt #: 368 total cpu time spent up to now is 547.2 secs Computing kpt #: 369 total cpu time spent up to now is 548.6 secs Computing kpt #: 370 total cpu time spent up to now is 550.0 secs Computing kpt #: 371 total cpu time spent up to now is 551.7 secs Computing kpt #: 372 total cpu time spent up to now is 553.7 secs Computing kpt #: 373 total cpu time spent up to now is 554.9 secs Computing kpt #: 374 total cpu time spent up to now is 557.1 secs Computing kpt #: 375 total cpu time spent up to now is 559.0 secs Computing kpt #: 376 total cpu time spent up to now is 560.5 secs Computing kpt #: 377 total cpu time spent up to now is 561.7 secs Computing kpt #: 378 total cpu time spent up to now is 563.4 secs Computing kpt #: 379 total cpu time spent up to now is 564.3 secs Computing kpt #: 380 total cpu time spent up to now is 565.1 secs Computing kpt #: 381 total cpu time spent up to now is 566.0 secs Computing kpt #: 382 total cpu time spent up to now is 566.8 secs Computing kpt #: 383 total cpu time spent up to now is 567.7 secs Computing kpt #: 384 total cpu time spent up to now is 569.3 secs Computing kpt #: 385 total cpu time spent up to now is 570.5 secs Computing kpt #: 386 total cpu time spent up to now is 572.5 secs ethr = 3.57E-11, avg # of iterations = 32.2 total cpu time spent up to now is 572.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4955 PWs) bands (ev): -14.8857 -14.8857 -14.5635 -14.5635 -11.7423 -11.7423 -11.0281 -11.0281 -3.8554 -3.8554 -2.8710 -2.8710 -1.1245 -1.1245 -1.0680 -1.0680 -0.6194 -0.6194 -0.5933 -0.5933 0.3839 0.3839 0.8675 0.8675 1.2372 1.2372 1.3307 1.3307 3.3031 3.3031 3.9861 3.9861 7.7756 7.7756 8.3949 8.3949 k = 0.0072 0.0102-0.0000 ( 4959 PWs) bands (ev): -14.8854 -14.8854 -14.5634 -14.5634 -11.7421 -11.7421 -11.0285 -11.0285 -3.8566 -3.8543 -2.8725 -2.8707 -1.1290 -1.1228 -1.0727 -1.0672 -0.6202 -0.6201 -0.5943 -0.5942 0.3848 0.3875 0.8663 0.8704 1.2357 1.2374 1.3298 1.3315 3.2995 3.3055 3.9839 3.9878 7.7783 7.7787 8.3965 8.3970 k = 0.0144 0.0204-0.0000 ( 4959 PWs) bands (ev): -14.8844 -14.8844 -14.5632 -14.5631 -11.7414 -11.7414 -11.0296 -11.0296 -3.8580 -3.8535 -2.8751 -2.8717 -1.1365 -1.1240 -1.0813 -1.0702 -0.6224 -0.6222 -0.5972 -0.5969 0.3901 0.3955 0.8667 0.8749 1.2331 1.2364 1.3288 1.3321 3.2947 3.3067 3.9813 3.9891 7.7867 7.7874 8.4018 8.4028 k = 0.0216 0.0306-0.0000 ( 4951 PWs) bands (ev): -14.8828 -14.8827 -14.5627 -14.5627 -11.7403 -11.7402 -11.0315 -11.0314 -3.8597 -3.8529 -2.8790 -2.8738 -1.1470 -1.1279 -1.0936 -1.0766 -0.6260 -0.6258 -0.6018 -0.6015 0.3994 0.4077 0.8687 0.8809 1.2294 1.2342 1.3277 1.3325 3.2889 3.3068 3.9783 3.9900 7.8007 7.8018 8.4108 8.4125 k = 0.0288 0.0408-0.0000 ( 4961 PWs) bands (ev): -14.8806 -14.8804 -14.5620 -14.5620 -11.7387 -11.7386 -11.0341 -11.0340 -3.8615 -3.8525 -2.8841 -2.8772 -1.1604 -1.1343 -1.1094 -1.0859 -0.6312 -0.6312 -0.6079 -0.6077 0.4125 0.4236 0.8718 0.8882 1.2244 1.2309 1.3265 1.3328 3.2821 3.3059 3.9750 3.9905 7.8202 7.8216 8.4238 8.4262 k = 0.0360 0.0510-0.0000 ( 4957 PWs) bands (ev): -14.8777 -14.8775 -14.5612 -14.5611 -11.7366 -11.7365 -11.0374 -11.0373 -3.8635 -3.8523 -2.8905 -2.8817 -1.1765 -1.1431 -1.1280 -1.0978 -0.6386 -0.6384 -0.6152 -0.6152 0.4286 0.4427 0.8760 0.8965 1.2183 1.2264 1.3251 1.3329 3.2749 3.3044 3.9714 3.9907 7.8449 7.8468 8.4409 8.4441 k = 0.0432 0.0613-0.0000 ( 4947 PWs) bands (ev): -14.8741 -14.8739 -14.5602 -14.5601 -11.7341 -11.7339 -11.0414 -11.0413 -3.8657 -3.8522 -2.8981 -2.8875 -1.1950 -1.1556 -1.1475 -1.1117 -0.6483 -0.6477 -0.6237 -0.6233 0.4474 0.4646 0.8808 0.9054 1.2112 1.2209 1.3237 1.3328 3.2673 3.3026 3.9678 3.9907 7.8748 7.8772 8.4623 8.4664 k = 0.0504 0.0715-0.0000 ( 4939 PWs) bands (ev): -14.8700 -14.8697 -14.5590 -14.5589 -11.7311 -11.7309 -11.0461 -11.0459 -3.8680 -3.8523 -2.9070 -2.8945 -1.2156 -1.1760 -1.1629 -1.1272 -0.6604 -0.6595 -0.6328 -0.6322 0.4680 0.4886 0.8859 0.9146 1.2030 1.2144 1.3221 1.3325 3.2599 3.3007 3.9640 3.9906 7.9094 7.9124 8.4883 8.4933 k = 0.0576 0.0817-0.0000 ( 4943 PWs) bands (ev): -14.8652 -14.8649 -14.5577 -14.5576 -11.7277 -11.7275 -11.0514 -11.0513 -3.8705 -3.8526 -2.9172 -2.9028 -1.2379 -1.2009 -1.1768 -1.1439 -0.6749 -0.6739 -0.6425 -0.6417 0.4899 0.5140 0.8908 0.9235 1.1937 1.2069 1.3203 1.3319 3.2531 3.2993 3.9604 3.9904 7.9486 7.9522 8.5189 8.5251 k = 0.0648 0.0919-0.0000 ( 4939 PWs) bands (ev): -14.8599 -14.8596 -14.5562 -14.5561 -11.7238 -11.7236 -11.0574 -11.0573 -3.8730 -3.8530 -2.9288 -2.9123 -1.2613 -1.2272 -1.1913 -1.1614 -0.6918 -0.6907 -0.6527 -0.6519 0.5125 0.5402 0.8951 0.9317 1.1835 1.1986 1.3184 1.3311 3.2472 3.2986 3.9569 3.9903 7.9921 7.9964 8.5545 8.5619 k = 0.0720 0.1021-0.0000 ( 4943 PWs) bands (ev): -14.8540 -14.8536 -14.5546 -14.5545 -11.7195 -11.7193 -11.0640 -11.0638 -3.8756 -3.8535 -2.9417 -2.9232 -1.2855 -1.2543 -1.2065 -1.1795 -0.7108 -0.7098 -0.6636 -0.6628 0.5352 0.5667 0.8985 0.9389 1.1723 1.1895 1.3163 1.3300 3.2427 3.2990 3.9537 3.9905 8.0396 8.0446 8.5950 8.6038 k = 0.0792 0.1123-0.0000 ( 4953 PWs) bands (ev): -14.8475 -14.8471 -14.5529 -14.5528 -11.7148 -11.7145 -11.0712 -11.0710 -3.8782 -3.8541 -2.9559 -2.9353 -1.3099 -1.2817 -1.2221 -1.1979 -0.7319 -0.7310 -0.6753 -0.6746 0.5575 0.5930 0.9006 0.9445 1.1603 1.1798 1.3140 1.3285 3.2399 3.3010 3.9509 3.9909 8.0908 8.0966 8.6405 8.6508 k = 0.0864 0.1225-0.0000 ( 4949 PWs) bands (ev): -14.8405 -14.8401 -14.5511 -14.5510 -11.7096 -11.7094 -11.0789 -11.0787 -3.8809 -3.8547 -2.9714 -2.9487 -1.3342 -1.3088 -1.2379 -1.2163 -0.7549 -0.7541 -0.6879 -0.6872 0.5790 0.6185 0.9011 0.9482 1.1474 1.1693 1.3114 1.3267 3.2393 3.3049 3.9486 3.9916 8.1455 8.1522 8.6913 8.7031 k = 0.0936 0.1327-0.0000 ( 4945 PWs) bands (ev): -14.8330 -14.8326 -14.5492 -14.5491 -11.7040 -11.7038 -11.0871 -11.0869 -3.8834 -3.8553 -2.9881 -2.9634 -1.3580 -1.3353 -1.2537 -1.2346 -0.7797 -0.7792 -0.7014 -0.7008 0.5992 0.6430 0.8998 0.9497 1.1338 1.1584 1.3084 1.3245 3.2412 3.3109 3.9468 3.9928 8.2035 8.2109 8.7472 8.7606 k = 0.1008 0.1429-0.0000 ( 4951 PWs) bands (ev): -14.8250 -14.8245 -14.5472 -14.5471 -11.6981 -11.6978 -11.0958 -11.0955 -3.8859 -3.8558 -3.0062 -2.9793 -1.3809 -1.3609 -1.2694 -1.2526 -0.8063 -0.8059 -0.7157 -0.7153 0.6179 0.6659 0.8964 0.9488 1.1194 1.1468 1.3052 1.3218 3.2458 3.3192 3.9457 3.9945 8.2643 8.2726 8.8082 8.8233 k = 0.1080 0.1531-0.0000 ( 4947 PWs) bands (ev): -14.8166 -14.8161 -14.5452 -14.5450 -11.6917 -11.6914 -11.1049 -11.1046 -3.8883 -3.8563 -3.0254 -2.9965 -1.4028 -1.3854 -1.2847 -1.2701 -0.8345 -0.8343 -0.7310 -0.7308 0.6348 0.6871 0.8909 0.9454 1.1043 1.1348 1.3016 1.3188 3.2531 3.3300 3.9452 3.9966 8.3280 8.3371 8.8742 8.8910 k = 0.1151 0.1633-0.0000 ( 4959 PWs) bands (ev): -14.8077 -14.8072 -14.5431 -14.5430 -11.6849 -11.6846 -11.1143 -11.1141 -3.8904 -3.8567 -3.0457 -3.0148 -1.4234 -1.4086 -1.2996 -1.2870 -0.8643 -0.8642 -0.7472 -0.7471 0.6498 0.7063 0.8831 0.9393 1.0887 1.1221 1.2978 1.3153 3.2634 3.3433 3.9453 3.9992 8.3942 8.4041 8.9452 8.9637 k = 0.1223 0.1736-0.0000 ( 4971 PWs) bands (ev): -14.7984 -14.7979 -14.5410 -14.5409 -11.6777 -11.6774 -11.1241 -11.1239 -3.8922 -3.8568 -3.0671 -3.0341 -1.4426 -1.4303 -1.3139 -1.3033 -0.8957 -0.8954 -0.7644 -0.7643 0.6627 0.7233 0.8731 0.9307 1.0724 1.1088 1.2938 1.3115 3.2765 3.3589 3.9461 4.0022 8.4627 8.4735 9.0210 9.0412 k = 0.1295 0.1838-0.0000 ( 4955 PWs) bands (ev): -14.7888 -14.7883 -14.5389 -14.5388 -11.6702 -11.6699 -11.1342 -11.1340 -3.8937 -3.8567 -3.0893 -3.0545 -1.4603 -1.4503 -1.3276 -1.3189 -0.9285 -0.9278 -0.7825 -0.7823 0.6734 0.7378 0.8610 0.9196 1.0558 1.0948 1.2896 1.3075 3.2923 3.3768 3.9474 4.0056 8.5335 8.5450 9.1016 9.1233 k = 0.1367 0.1940-0.0000 ( 4963 PWs) bands (ev): -14.7789 -14.7783 -14.5368 -14.5367 -11.6623 -11.6620 -11.1446 -11.1443 -3.8948 -3.8563 -3.1123 -3.0757 -1.4764 -1.4686 -1.3406 -1.3337 -0.9625 -0.9615 -0.8016 -0.8012 0.6819 0.7498 0.8469 0.9063 1.0389 1.0801 1.2855 1.3033 3.3105 3.3967 3.9493 4.0092 8.6063 8.6184 9.1866 9.2099 k = 0.1439 0.2042-0.0000 ( 4975 PWs) bands (ev): -14.7687 -14.7681 -14.5348 -14.5347 -11.6541 -11.6537 -11.1551 -11.1548 -3.8955 -3.8555 -3.1360 -3.0978 -1.4910 -1.4853 -1.3530 -1.3477 -0.9976 -0.9963 -0.8214 -0.8209 0.6883 0.7590 0.8310 0.8910 1.0220 1.0645 1.2813 1.2990 3.3310 3.4183 3.9516 4.0130 8.6808 8.6935 9.2760 9.3007 k = 0.1511 0.2144-0.0000 ( 4969 PWs) bands (ev): -14.7582 -14.7576 -14.5328 -14.5326 -11.6456 -11.6452 -11.1657 -11.1654 -3.8956 -3.8543 -3.1602 -3.1204 -1.5040 -1.5003 -1.3647 -1.3610 -1.0338 -1.0321 -0.8421 -0.8414 0.6926 0.7651 0.8135 0.8739 1.0052 1.0483 1.2774 1.2946 3.3533 3.4412 3.9543 4.0169 8.7571 8.7703 9.3695 9.3956 k = 0.1583 0.2246-0.0000 ( 4965 PWs) bands (ev): -14.7475 -14.7469 -14.5308 -14.5307 -11.6367 -11.6363 -11.1764 -11.1761 -3.8950 -3.8526 -3.1847 -3.1435 -1.5155 -1.5136 -1.3758 -1.3734 -1.0708 -1.0686 -0.8635 -0.8626 0.6949 0.7675 0.7953 0.8552 0.9891 1.0314 1.2736 1.2904 3.3770 3.4651 3.9572 4.0206 8.8347 8.8484 9.4669 9.4942 k = 0.1655 0.2348-0.0000 ( 4966 PWs) bands (ev): -14.7366 -14.7360 -14.5289 -14.5288 -11.6276 -11.6271 -11.1872 -11.1869 -3.8939 -3.8504 -3.2094 -3.1670 -1.5257 -1.5255 -1.3864 -1.3852 -1.1085 -1.1057 -0.8857 -0.8846 0.6951 0.7630 0.7793 0.8353 0.9740 1.0140 1.2701 1.2862 3.4018 3.4895 3.9601 4.0241 8.9137 8.9278 9.5679 9.5964 k = 0.1727 0.2450-0.0000 ( 4964 PWs) bands (ev): -14.7256 -14.7250 -14.5271 -14.5270 -11.6181 -11.6177 -11.1979 -11.1976 -3.8920 -3.8476 -3.2341 -3.1907 -1.5359 -1.5348 -1.3966 -1.3962 -1.1468 -1.1433 -0.9085 -0.9073 0.6933 0.7469 0.7705 0.8143 0.9603 0.9965 1.2669 1.2822 3.4272 3.5140 3.9630 4.0270 8.9938 9.0082 9.6723 9.7019 k = 0.1799 0.2552-0.0000 ( 4958 PWs) bands (ev): -14.7146 -14.7140 -14.5254 -14.5253 -11.6085 -11.6081 -11.2085 -11.2082 -3.8893 -3.8442 -3.2586 -3.2144 -1.5450 -1.5428 -1.4066 -1.4065 -1.1855 -1.1810 -0.9320 -0.9305 0.6897 0.7256 0.7626 0.7928 0.9484 0.9789 1.2640 1.2785 3.4527 3.5381 3.9658 4.0294 9.0747 9.0894 9.7796 9.8102 k = 0.1871 0.2654-0.0000 ( 4958 PWs) bands (ev): -14.7035 -14.7029 -14.5237 -14.5236 -11.5987 -11.5982 -11.2189 -11.2186 -3.8858 -3.8402 -3.2827 -3.2380 -1.5532 -1.5502 -1.4164 -1.4164 -1.2244 -1.2185 -0.9561 -0.9544 0.6839 0.7028 0.7520 0.7710 0.9386 0.9616 1.2614 1.2750 3.4779 3.5613 3.9682 4.0309 9.1563 9.1712 9.8893 9.9211 k = 0.1943 0.2756-0.0000 ( 4962 PWs) bands (ev): -14.6924 -14.6918 -14.5222 -14.5221 -11.5886 -11.5882 -11.2291 -11.2288 -3.8814 -3.8354 -3.3063 -3.2613 -1.5605 -1.5572 -1.4265 -1.4256 -1.2631 -1.2555 -0.9807 -0.9788 0.6759 0.6796 0.7386 0.7494 0.9309 0.9449 1.2590 1.2717 3.5025 3.5833 3.9702 4.0315 9.2383 9.2533 9.9820 9.9891 k = 0.2015 0.2859-0.0000 ( 4956 PWs) bands (ev): -14.6814 -14.6808 -14.5207 -14.5206 -11.5785 -11.5781 -11.2390 -11.2387 -3.8762 -3.8300 -3.3291 -3.2841 -1.5675 -1.5643 -1.4372 -1.4342 -1.3014 -1.2911 -1.0058 -1.0036 0.6561 0.6652 0.7225 0.7290 0.9251 0.9289 1.2570 1.2688 3.5260 3.6036 3.9717 4.0309 9.3204 9.3356 9.9718 9.9730 k = 0.2087 0.2961-0.0000 ( 4950 PWs) bands (ev): -14.6706 -14.6700 -14.5193 -14.5192 -11.5683 -11.5679 -11.2485 -11.2482 -3.8700 -3.8239 -3.3511 -3.3063 -1.5747 -1.5720 -1.4491 -1.4423 -1.3387 -1.3245 -1.0313 -1.0289 0.6327 0.6512 0.7043 0.7103 0.9141 0.9209 1.2552 1.2660 3.5482 3.6218 3.9725 4.0290 9.4024 9.4177 9.9589 9.9597 k = 0.2159 0.3063-0.0000 ( 4938 PWs) bands (ev): -14.6599 -14.6593 -14.5179 -14.5179 -11.5582 -11.5578 -11.2575 -11.2573 -3.8628 -3.8172 -3.3719 -3.3277 -1.5827 -1.5812 -1.4626 -1.4496 -1.3745 -1.3546 -1.0571 -1.0545 0.6096 0.6339 0.6844 0.6939 0.9005 0.9183 1.2536 1.2636 3.5686 3.6377 3.9726 4.0257 9.4839 9.4992 9.9486 9.9492 k = 0.2231 0.3165-0.0000 ( 4934 PWs) bands (ev): -14.6496 -14.6490 -14.5166 -14.5165 -11.5481 -11.5477 -11.2659 -11.2657 -3.8548 -3.8098 -3.3915 -3.3482 -1.5930 -1.5928 -1.4780 -1.4562 -1.4080 -1.3801 -1.0833 -1.0803 0.5869 0.6136 0.6635 0.6797 0.8883 0.9169 1.2523 1.2614 3.5871 3.6508 3.9720 4.0209 9.5643 9.5797 9.9411 9.9416 k = 0.2303 0.3267-0.0000 ( 4938 PWs) bands (ev): -14.6396 -14.6390 -14.5152 -14.5151 -11.5383 -11.5379 -11.2736 -11.2734 -3.8458 -3.8020 -3.4095 -3.3676 -1.6083 -1.6065 -1.4942 -1.4620 -1.4382 -1.4005 -1.1097 -1.1064 0.5647 0.5912 0.6419 0.6670 0.8777 0.9165 1.2512 1.2594 3.6034 3.6610 3.9705 4.0146 9.6432 9.6586 9.9364 9.9369 k = 0.2375 0.3369-0.0000 ( 4948 PWs) bands (ev): -14.6300 -14.6295 -14.5137 -14.5136 -11.5287 -11.5283 -11.2805 -11.2804 -3.8360 -3.7938 -3.4259 -3.3857 -1.6282 -1.6254 -1.5094 -1.4668 -1.4642 -1.4163 -1.1362 -1.1325 0.5431 0.5675 0.6201 0.6553 0.8687 0.9172 1.2503 1.2577 3.6172 3.6680 3.9681 4.0066 9.7197 9.7351 9.9343 9.9348 k = 0.2447 0.3471-0.0000 ( 4948 PWs) bands (ev): -14.6210 -14.6205 -14.5121 -14.5120 -11.5197 -11.5193 -11.2864 -11.2863 -3.8254 -3.7853 -3.4402 -3.4025 -1.6530 -1.6501 -1.5219 -1.4864 -1.4702 -1.4286 -1.1628 -1.1588 0.5218 0.5430 0.5985 0.6443 0.8615 0.9188 1.2496 1.2562 3.6286 3.6718 3.9647 3.9969 9.7929 9.8085 9.9349 9.9355 k = 0.2519 0.3573-0.0000 ( 4952 PWs) bands (ev): -14.6127 -14.6123 -14.5102 -14.5101 -11.5112 -11.5109 -11.2911 -11.2910 -3.8142 -3.7767 -3.4524 -3.4177 -1.6822 -1.6796 -1.5315 -1.5048 -1.4727 -1.4384 -1.1895 -1.1849 0.5009 0.5180 0.5776 0.6338 0.8560 0.9212 1.2491 1.2548 3.6373 3.6723 3.9604 3.9856 9.8615 9.8773 9.9379 9.9389 k = 0.2591 0.3675-0.0000 ( 4944 PWs) bands (ev): -14.6052 -14.6048 -14.5080 -14.5078 -11.5036 -11.5033 -11.2945 -11.2944 -3.8023 -3.7684 -3.4621 -3.4312 -1.7146 -1.7126 -1.5391 -1.5206 -1.4742 -1.4462 -1.2160 -1.2109 0.4800 0.4928 0.5577 0.6239 0.8521 0.9245 1.2487 1.2537 3.6434 3.6696 3.9550 3.9727 9.9224 9.9396 9.9441 9.9466 k = 0.2663 0.3777-0.0000 ( 4944 PWs) bands (ev): -14.5986 -14.5983 -14.5053 -14.5051 -11.4970 -11.4967 -11.2963 -11.2963 -3.7901 -3.7604 -3.4691 -3.4428 -1.7492 -1.7478 -1.5457 -1.5348 -1.4748 -1.4526 -1.2424 -1.2367 0.4589 0.4676 0.5393 0.6144 0.8499 0.9285 1.2485 1.2527 3.6467 3.6638 3.9486 3.9583 9.9490 9.9510 9.9830 9.9955 k = 0.2735 0.3879-0.0000 ( 4932 PWs) bands (ev): -14.5930 -14.5927 -14.5021 -14.5019 -11.4915 -11.4913 -11.2966 -11.2965 -3.7778 -3.7531 -3.4732 -3.4523 -1.7851 -1.7842 -1.5520 -1.5478 -1.4747 -1.4574 -1.2686 -1.2621 0.4374 0.4423 0.5226 0.6054 0.8491 0.9333 1.2484 1.2518 3.6474 3.6549 3.9411 3.9426 9.9598 9.9608 10.0272 10.0405 k = 0.2807 0.3982-0.0000 ( 4912 PWs) bands (ev): -14.5885 -14.5883 -14.4984 -14.4981 -11.4873 -11.4872 -11.2951 -11.2949 -3.7655 -3.7466 -3.4741 -3.4594 -1.8217 -1.8212 -1.5603 -1.5585 -1.4742 -1.4610 -1.2945 -1.2869 0.4154 0.4172 0.5077 0.5969 0.8498 0.9386 1.2485 1.2511 3.6434 3.6454 3.9257 3.9325 9.9717 9.9725 10.0597 10.0729 k = 0.2879 0.4084-0.0000 ( 4912 PWs) bands (ev): -14.5852 -14.5850 -14.4940 -14.4937 -11.4844 -11.4843 -11.2918 -11.2916 -3.7535 -3.7411 -3.4719 -3.4639 -1.8586 -1.8583 -1.5723 -1.5656 -1.4735 -1.4632 -1.3199 -1.3109 0.3921 0.3930 0.4946 0.5888 0.8517 0.9445 1.2486 1.2505 3.6294 3.6408 3.9077 3.9228 9.9849 9.9858 10.0777 10.0904 k = 0.2951 0.4186-0.0000 ( 4912 PWs) bands (ev): -14.5828 -14.5827 -14.4891 -14.4888 -11.4828 -11.4828 -11.2867 -11.2865 -3.7421 -3.7366 -3.4665 -3.4658 -1.8954 -1.8953 -1.5840 -1.5732 -1.4730 -1.4643 -1.3448 -1.3338 0.3673 0.3701 0.4832 0.5810 0.8548 0.9508 1.2488 1.2499 3.6132 3.6338 3.8890 3.9121 9.9994 10.0006 10.0798 10.0916 k = 0.3023 0.4288-0.0000 ( 4912 PWs) bands (ev): -14.5814 -14.5814 -14.4838 -14.4835 -11.4824 -11.4824 -11.2801 -11.2798 -3.7331 -3.7317 -3.4647 -3.4581 -1.9320 -1.9319 -1.5953 -1.5813 -1.4732 -1.4644 -1.3690 -1.3551 0.3428 0.3471 0.4732 0.5735 0.8588 0.9575 1.2491 1.2494 3.5952 3.6246 3.8697 3.9004 10.0142 10.0165 10.0663 10.0764 k = 0.3095 0.4390-0.0000 ( 4916 PWs) bands (ev): -14.5809 -14.5809 -14.4782 -14.4778 -11.4830 -11.4830 -11.2721 -11.2717 -3.7305 -3.7223 -3.4606 -3.4470 -1.9681 -1.9679 -1.6062 -1.5899 -1.4748 -1.4638 -1.3922 -1.3741 0.3185 0.3239 0.4643 0.5660 0.8636 0.9642 1.2490 1.2494 3.5757 3.6132 3.8501 3.8878 10.0220 10.0326 10.0458 10.0470 k = 0.3167 0.4492-0.0000 ( 4908 PWs) bands (ev): -14.5811 -14.5811 -14.4724 -14.4720 -11.4844 -11.4844 -11.2629 -11.2625 -3.7284 -3.7141 -3.4536 -3.4336 -2.0035 -2.0033 -1.6168 -1.5989 -1.4788 -1.4629 -1.4139 -1.3897 0.2946 0.3008 0.4562 0.5584 0.8690 0.9709 1.2486 1.2498 3.5551 3.6000 3.8305 3.8744 9.9895 10.0027 10.0516 10.0538 k = 0.3239 0.4594-0.0000 ( 4910 PWs) bands (ev): -14.5820 -14.5819 -14.4664 -14.4660 -11.4865 -11.4864 -11.2527 -11.2523 -3.7268 -3.7072 -3.4437 -3.4181 -2.0381 -2.0378 -1.6268 -1.6081 -1.4860 -1.4633 -1.4326 -1.4007 0.2712 0.2779 0.4487 0.5506 0.8748 0.9774 1.2482 1.2502 3.5337 3.5851 3.8111 3.8605 9.9390 9.9504 10.0693 10.0705 k = 0.3311 0.4696-0.0000 ( 4906 PWs) bands (ev): -14.5833 -14.5832 -14.4604 -14.4601 -11.4891 -11.4890 -11.2417 -11.2413 -3.7253 -3.7013 -3.4313 -3.4011 -2.0719 -2.0716 -1.6364 -1.6174 -1.4967 -1.4700 -1.4431 -1.4070 0.2482 0.2554 0.4415 0.5423 0.8807 0.9835 1.2479 1.2506 3.5119 3.5690 3.7921 3.8461 9.8808 9.8910 10.0871 10.0879 k = 0.3383 0.4798-0.0000 ( 4902 PWs) bands (ev): -14.5850 -14.5849 -14.4546 -14.4542 -11.4920 -11.4919 -11.2302 -11.2298 -3.7239 -3.6964 -3.4167 -3.3830 -2.1047 -2.1043 -1.6454 -1.6269 -1.5099 -1.4844 -1.4438 -1.4093 0.2257 0.2332 0.4342 0.5334 0.8867 0.9889 1.2476 1.2509 3.4902 3.5519 3.7738 3.8316 9.8180 9.8273 10.1047 10.1052 k = 0.3454 0.4900-0.0000 ( 4902 PWs) bands (ev): -14.5871 -14.5870 -14.4488 -14.4484 -11.4951 -11.4950 -11.2183 -11.2179 -3.7224 -3.6923 -3.4004 -3.3639 -2.1365 -2.1361 -1.6540 -1.6366 -1.5242 -1.5004 -1.4406 -1.4087 0.2038 0.2115 0.4268 0.5237 0.8923 0.9936 1.2472 1.2512 3.4688 3.5342 3.7564 3.8170 9.7527 9.7611 10.1215 10.1219 k = 0.3526 0.5002-0.0000 ( 4908 PWs) bands (ev): -14.5894 -14.5893 -14.4432 -14.4428 -11.4984 -11.4983 -11.2061 -11.2057 -3.7206 -3.6888 -3.3826 -3.3444 -2.1672 -2.1667 -1.6622 -1.6464 -1.5383 -1.5153 -1.4359 -1.4062 0.1825 0.1903 0.4188 0.5131 0.8976 0.9973 1.2468 1.2515 3.4481 3.5162 3.7400 3.8025 9.6866 9.6941 10.1372 10.1376 k = 0.3598 0.5105-0.0000 ( 4908 PWs) bands (ev): -14.5919 -14.5918 -14.4378 -14.4375 -11.5017 -11.5016 -11.1938 -11.1934 -3.7186 -3.6856 -3.3640 -3.3246 -2.1967 -2.1962 -1.6704 -1.6567 -1.5513 -1.5283 -1.4303 -1.4024 0.1619 0.1698 0.4102 0.5013 0.9022 0.9998 1.2464 1.2516 3.4284 3.4983 3.7248 3.7884 9.6210 9.6277 10.1516 10.1519 k = 0.3670 0.5207-0.0000 ( 4910 PWs) bands (ev): -14.5946 -14.5944 -14.4327 -14.4323 -11.5050 -11.5049 -11.1815 -11.1811 -3.7163 -3.6828 -3.3447 -3.3049 -2.2251 -2.2246 -1.6787 -1.6673 -1.5623 -1.5389 -1.4240 -1.3976 0.1420 0.1499 0.4008 0.4884 0.9060 1.0010 1.2460 1.2516 3.4100 3.4808 3.7108 3.7748 9.5570 9.5629 10.1644 10.1645 k = 0.3742 0.5309-0.0000 ( 4910 PWs) bands (ev): -14.5974 -14.5972 -14.4278 -14.4275 -11.5083 -11.5082 -11.1692 -11.1689 -3.7137 -3.6801 -3.3252 -3.2855 -2.2521 -2.2516 -1.6874 -1.6784 -1.5708 -1.5468 -1.4171 -1.3921 0.1228 0.1307 0.3905 0.4742 0.9090 1.0008 1.2456 1.2515 3.3932 3.4641 3.6982 3.7619 9.4953 9.5005 10.1752 10.1753 k = 0.3742 0.5309-0.0000 ( 4910 PWs) bands (ev): -14.5974 -14.5972 -14.4278 -14.4275 -11.5083 -11.5082 -11.1692 -11.1689 -3.7137 -3.6801 -3.3252 -3.2855 -2.2521 -2.2516 -1.6874 -1.6784 -1.5708 -1.5468 -1.4171 -1.3921 0.1228 0.1307 0.3905 0.4742 0.9090 1.0008 1.2456 1.2515 3.3932 3.4641 3.6982 3.7619 9.4953 9.5005 10.1752 10.1753 k = 0.3618 0.5309-0.0000 ( 4906 PWs) bands (ev): -14.5959 -14.5957 -14.4306 -14.4303 -11.5065 -11.5064 -11.1762 -11.1758 -3.7155 -3.6818 -3.3364 -3.2965 -2.2366 -2.2347 -1.6850 -1.6741 -1.5630 -1.5397 -1.4209 -1.3951 0.1343 0.1425 0.3968 0.4828 0.9075 1.0011 1.2456 1.2515 3.4028 3.4737 3.7054 3.7694 9.5313 9.5369 10.1670 10.1674 k = 0.3493 0.5309-0.0000 ( 4906 PWs) bands (ev): -14.5947 -14.5945 -14.4337 -14.4334 -11.5050 -11.5049 -11.1832 -11.1828 -3.7176 -3.6840 -3.3474 -3.3075 -2.2192 -2.2155 -1.6877 -1.6740 -1.5486 -1.5261 -1.4237 -1.3972 0.1472 0.1560 0.4031 0.4914 0.9059 1.0012 1.2453 1.2512 3.4130 3.4837 3.7134 3.7774 9.5698 9.5759 10.1533 10.1541 k = 0.3368 0.5309-0.0000 ( 4903 PWs) bands (ev): -14.5938 -14.5936 -14.4370 -14.4367 -11.5036 -11.5035 -11.1902 -11.1898 -3.7202 -3.6866 -3.3582 -3.3185 -2.2002 -2.1946 -1.6938 -1.6772 -1.5297 -1.5071 -1.4253 -1.3980 0.1612 0.1712 0.4095 0.5000 0.9043 1.0010 1.2446 1.2506 3.4239 3.4942 3.7222 3.7860 9.6107 9.6173 10.1337 10.1347 k = 0.3243 0.5309-0.0000 ( 4903 PWs) bands (ev): -14.5931 -14.5930 -14.4405 -14.4401 -11.5024 -11.5023 -11.1972 -11.1968 -3.7230 -3.6897 -3.3688 -3.3294 -2.1796 -2.1721 -1.7018 -1.6825 -1.5088 -1.4840 -1.4251 -1.3967 0.1763 0.1878 0.4158 0.5084 0.9028 1.0006 1.2436 1.2498 3.4354 3.5050 3.7316 3.7950 9.6539 9.6610 10.1074 10.1084 k = 0.3119 0.5309-0.0000 ( 4902 PWs) bands (ev): -14.5927 -14.5925 -14.4441 -14.4437 -11.5014 -11.5013 -11.2040 -11.2036 -3.7262 -3.6931 -3.3792 -3.3402 -2.1578 -2.1483 -1.7107 -1.6890 -1.4886 -1.4580 -1.4228 -1.3919 0.1923 0.2056 0.4220 0.5167 0.9014 1.0001 1.2421 1.2486 3.4474 3.5160 3.7415 3.8044 9.6992 9.7069 10.0741 10.0750 k = 0.2994 0.5309-0.0000 ( 4900 PWs) bands (ev): -14.5925 -14.5923 -14.4479 -14.4475 -11.5006 -11.5005 -11.2109 -11.2104 -3.7296 -3.6968 -3.3894 -3.3510 -2.1351 -2.1235 -1.7198 -1.6959 -1.4717 -1.4307 -1.4172 -1.3814 0.2090 0.2245 0.4280 0.5247 0.9003 0.9995 1.2403 1.2470 3.4598 3.5273 3.7521 3.8141 9.7465 9.7548 10.0337 10.0344 k = 0.2869 0.5309-0.0000 ( 4897 PWs) bands (ev): -14.5925 -14.5923 -14.4517 -14.4514 -11.4999 -11.4998 -11.2176 -11.2172 -3.7332 -3.7009 -3.3994 -3.3616 -2.1118 -2.0981 -1.7288 -1.7029 -1.4591 -1.4156 -1.3965 -1.3634 0.2262 0.2442 0.4338 0.5323 0.8996 0.9990 1.2382 1.2451 3.4727 3.5387 3.7631 3.8240 9.7951 9.8043 9.9862 9.9872 k = 0.2744 0.5309-0.0000 ( 4899 PWs) bands (ev): -14.5927 -14.5925 -14.4557 -14.4553 -11.4994 -11.4992 -11.2242 -11.2237 -3.7371 -3.7053 -3.4092 -3.3722 -2.0883 -2.0725 -1.7375 -1.7097 -1.4494 -1.4088 -1.3652 -1.3389 0.2437 0.2644 0.4394 0.5395 0.8995 0.9986 1.2357 1.2428 3.4858 3.5502 3.7746 3.8342 9.8437 9.8546 9.9321 9.9359 k = 0.2620 0.5309-0.0000 ( 4909 PWs) bands (ev): -14.5931 -14.5929 -14.4597 -14.4593 -11.4990 -11.4988 -11.2306 -11.2302 -3.7410 -3.7100 -3.4187 -3.3826 -2.0650 -2.0471 -1.7456 -1.7161 -1.4402 -1.4014 -1.3322 -1.3103 0.2613 0.2850 0.4446 0.5461 0.9001 0.9984 1.2329 1.2401 3.4992 3.5617 3.7863 3.8445 9.8594 9.8708 9.9045 9.9160 k = 0.2495 0.5309-0.0000 ( 4909 PWs) bands (ev): -14.5936 -14.5934 -14.4638 -14.4634 -11.4987 -11.4985 -11.2369 -11.2365 -3.7451 -3.7148 -3.4279 -3.3928 -2.0423 -2.0224 -1.7531 -1.7221 -1.4302 -1.3924 -1.2984 -1.2793 0.2788 0.3057 0.4495 0.5520 0.9014 0.9986 1.2298 1.2370 3.5127 3.5732 3.7984 3.8548 9.8023 9.8065 9.9545 9.9642 k = 0.2370 0.5309-0.0000 ( 4905 PWs) bands (ev): -14.5942 -14.5940 -14.4678 -14.4675 -11.4985 -11.4984 -11.2430 -11.2427 -3.7493 -3.7198 -3.4369 -3.4029 -2.0206 -1.9988 -1.7599 -1.7275 -1.4183 -1.3815 -1.2641 -1.2471 0.2959 0.3262 0.4539 0.5572 0.9038 0.9992 1.2263 1.2335 3.5262 3.5845 3.8106 3.8652 9.7351 9.7381 10.0072 10.0176 k = 0.2245 0.5309-0.0000 ( 4914 PWs) bands (ev): -14.5949 -14.5947 -14.4719 -14.4715 -11.4984 -11.4983 -11.2490 -11.2486 -3.7535 -3.7249 -3.4455 -3.4128 -2.0004 -1.9767 -1.7659 -1.7324 -1.4041 -1.3681 -1.2298 -1.2142 0.3126 0.3464 0.4579 0.5615 0.9072 1.0004 1.2226 1.2297 3.5398 3.5956 3.8229 3.8754 9.6648 9.6672 10.0601 10.0712 k = 0.2121 0.5309-0.0000 ( 4908 PWs) bands (ev): -14.5957 -14.5955 -14.4759 -14.4755 -11.4985 -11.4983 -11.2547 -11.2543 -3.7577 -3.7302 -3.4538 -3.4224 -1.9819 -1.9566 -1.7711 -1.7368 -1.3872 -1.3521 -1.1956 -1.1812 0.3285 0.3659 0.4614 0.5648 0.9118 1.0023 1.2185 1.2255 3.5532 3.6065 3.8353 3.8855 9.5928 9.5951 10.1102 10.1220 k = 0.1996 0.5309-0.0000 ( 4906 PWs) bands (ev): -14.5966 -14.5964 -14.4798 -14.4795 -11.4985 -11.4984 -11.2602 -11.2599 -3.7618 -3.7354 -3.4618 -3.4317 -1.9653 -1.9388 -1.7754 -1.7406 -1.3675 -1.3335 -1.1619 -1.1485 0.3437 0.3846 0.4644 0.5671 0.9175 1.0048 1.2140 1.2210 3.5664 3.6170 3.8476 3.8954 9.5207 9.5227 10.1304 10.1365 k = 0.1871 0.5309-0.0000 ( 4915 PWs) bands (ev): -14.5975 -14.5973 -14.4836 -14.4833 -11.4987 -11.4986 -11.2655 -11.2651 -3.7658 -3.7406 -3.4694 -3.4408 -1.9507 -1.9235 -1.7787 -1.7440 -1.3450 -1.3122 -1.1290 -1.1165 0.3579 0.4023 0.4668 0.5684 0.9244 1.0082 1.2092 1.2163 3.5794 3.6272 3.8597 3.9050 9.4493 9.4513 10.0459 10.0503 k = 0.1746 0.5309-0.0000 ( 4919 PWs) bands (ev): -14.5985 -14.5983 -14.4874 -14.4870 -11.4989 -11.4988 -11.2705 -11.2702 -3.7697 -3.7458 -3.4765 -3.4495 -1.9382 -1.9108 -1.7811 -1.7470 -1.3198 -1.2884 -1.0973 -1.0854 0.3711 0.4187 0.4688 0.5686 0.9324 1.0125 1.2039 1.2115 3.5920 3.6369 3.8716 3.9143 9.3797 9.3817 9.9434 9.9481 k = 0.1622 0.5309-0.0000 ( 4926 PWs) bands (ev): -14.5995 -14.5993 -14.4909 -14.4906 -11.4992 -11.4990 -11.2752 -11.2749 -3.7734 -3.7509 -3.4832 -3.4578 -1.9277 -1.9007 -1.7826 -1.7497 -1.2924 -1.2624 -1.0669 -1.0556 0.3832 0.4337 0.4702 0.5679 0.9415 1.0176 1.1981 1.2066 3.6042 3.6460 3.8832 3.9231 9.3128 9.3148 9.8418 9.8461 k = 0.1497 0.5309-0.0000 ( 4929 PWs) bands (ev): -14.6004 -14.6003 -14.4944 -14.4941 -11.4994 -11.4993 -11.2797 -11.2794 -3.7770 -3.7559 -3.4895 -3.4658 -1.9189 -1.8930 -1.7832 -1.7521 -1.2630 -1.2345 -1.0382 -1.0275 0.3942 0.4472 0.4712 0.5663 0.9513 1.0236 1.1920 1.2016 3.6160 3.6547 3.8944 3.9315 9.2495 9.2514 9.7433 9.7471 k = 0.1372 0.5309-0.0000 ( 4928 PWs) bands (ev): -14.6014 -14.6012 -14.4976 -14.4973 -11.4997 -11.4996 -11.2838 -11.2835 -3.7803 -3.7607 -3.4953 -3.4733 -1.9118 -1.8874 -1.7831 -1.7542 -1.2321 -1.2052 -1.0115 -1.0012 0.4041 0.4589 0.4720 0.5639 0.9618 1.0303 1.1854 1.1967 3.6271 3.6627 3.9052 3.9393 9.1903 9.1922 9.6488 9.6520 k = 0.1247 0.5309-0.0000 ( 4924 PWs) bands (ev): -14.6023 -14.6021 -14.5006 -14.5003 -11.5000 -11.4999 -11.2876 -11.2874 -3.7833 -3.7653 -3.5005 -3.4804 -1.9060 -1.8836 -1.7825 -1.7562 -1.2004 -1.1750 -0.9870 -0.9772 0.4128 0.4672 0.4743 0.5608 0.9728 1.0376 1.1785 1.1918 3.6377 3.6701 3.9154 3.9465 9.1360 9.1378 9.5590 9.5617 k = 0.1123 0.5309-0.0000 ( 4928 PWs) bands (ev): -14.6032 -14.6030 -14.5034 -14.5032 -11.5003 -11.5002 -11.2911 -11.2909 -3.7860 -3.7697 -3.5052 -3.4870 -1.9013 -1.8811 -1.7815 -1.7580 -1.1683 -1.1445 -0.9652 -0.9556 0.4205 0.4692 0.4811 0.5573 0.9841 1.0455 1.1715 1.1868 3.6476 3.6767 3.9250 3.9531 9.0870 9.0887 9.4746 9.4769 k = 0.0998 0.5309-0.0000 ( 4920 PWs) bands (ev): -14.6040 -14.6038 -14.5059 -14.5057 -11.5006 -11.5005 -11.2943 -11.2941 -3.7884 -3.7738 -3.5094 -3.4931 -1.8975 -1.8797 -1.7804 -1.7597 -1.1364 -1.1141 -0.9462 -0.9367 0.4271 0.4688 0.4886 0.5534 0.9954 1.0536 1.1643 1.1819 3.6567 3.6827 3.9340 3.9590 9.0438 9.0455 9.3961 9.3979 k = 0.0873 0.5309-0.0000 ( 4929 PWs) bands (ev): -14.6047 -14.6046 -14.5082 -14.5080 -11.5009 -11.5008 -11.2971 -11.2969 -3.7905 -3.7776 -3.5130 -3.4986 -1.8944 -1.8790 -1.7792 -1.7614 -1.1053 -1.0845 -0.9302 -0.9209 0.4328 0.4679 0.4952 0.5494 1.0067 1.0616 1.1572 1.1769 3.6651 3.6878 3.9422 3.9641 9.0066 9.0082 9.3239 9.3253 k = 0.0748 0.5309-0.0000 ( 4937 PWs) bands (ev): -14.6054 -14.6053 -14.5102 -14.5101 -11.5012 -11.5011 -11.2996 -11.2994 -3.7922 -3.7810 -3.5161 -3.5036 -1.8919 -1.8789 -1.7779 -1.7629 -1.0755 -1.0562 -0.9174 -0.9082 0.4375 0.4665 0.5009 0.5454 1.0178 1.0692 1.1504 1.1719 3.6727 3.6921 3.9496 3.9685 8.9758 8.9773 9.2585 9.2596 k = 0.0624 0.5309-0.0000 ( 4932 PWs) bands (ev): -14.6059 -14.6058 -14.5120 -14.5118 -11.5014 -11.5013 -11.3016 -11.3015 -3.7935 -3.7842 -3.5185 -3.5081 -1.8899 -1.8792 -1.7767 -1.7644 -1.0476 -1.0299 -0.9079 -0.8987 0.4415 0.4649 0.5058 0.5414 1.0285 1.0760 1.1443 1.1668 3.6794 3.6956 3.9563 3.9720 8.9514 8.9528 9.2006 9.2014 k = 0.0499 0.5309-0.0000 ( 4928 PWs) bands (ev): -14.6064 -14.6063 -14.5134 -14.5133 -11.5016 -11.5015 -11.3034 -11.3032 -3.7945 -3.7869 -3.5203 -3.5119 -1.8881 -1.8797 -1.7755 -1.7658 -1.0221 -1.0062 -0.9015 -0.8925 0.4449 0.4632 0.5101 0.5376 1.0389 1.0811 1.1393 1.1617 3.6852 3.6981 3.9621 3.9746 8.9333 8.9345 9.1507 9.1512 k = 0.0374 0.5309-0.0000 ( 4933 PWs) bands (ev): -14.6068 -14.6067 -14.5145 -14.5144 -11.5017 -11.5017 -11.3047 -11.3046 -3.7950 -3.7893 -3.5214 -3.5152 -1.8866 -1.8804 -1.7743 -1.7672 -0.9997 -0.9861 -0.8979 -0.8896 0.4478 0.4612 0.5139 0.5339 1.0488 1.0839 1.1363 1.1566 3.6901 3.6998 3.9669 3.9764 8.9211 8.9220 9.1096 9.1100 k = 0.0249 0.5309-0.0000 ( 4935 PWs) bands (ev): -14.6070 -14.6070 -14.5153 -14.5152 -11.5018 -11.5018 -11.3056 -11.3056 -3.7951 -3.7913 -3.5220 -3.5178 -1.8853 -1.8812 -1.7732 -1.7685 -0.9812 -0.9707 -0.8963 -0.8894 0.4504 0.4592 0.5174 0.5305 1.0581 1.0834 1.1360 1.1514 3.6941 3.7006 3.9709 3.9772 8.9139 8.9146 9.0785 9.0787 k = 0.0125 0.5309-0.0000 ( 4935 PWs) bands (ev): -14.6072 -14.6072 -14.5158 -14.5157 -11.5019 -11.5019 -11.3062 -11.3062 -3.7948 -3.7929 -3.5219 -3.5198 -1.8842 -1.8821 -1.7720 -1.7697 -0.9676 -0.9617 -0.8954 -0.8912 0.4527 0.4571 0.5207 0.5272 1.0665 1.0799 1.1380 1.1464 3.6971 3.7004 3.9739 3.9770 8.9106 8.9110 9.0589 9.0589 k = 0.0000 0.5309-0.0000 ( 4944 PWs) bands (ev): -14.6072 -14.6072 -14.5159 -14.5159 -11.5019 -11.5019 -11.3064 -11.3064 -3.7940 -3.7940 -3.5212 -3.5212 -1.8831 -1.8831 -1.7709 -1.7709 -0.9607 -0.9607 -0.8937 -0.8937 0.4549 0.4549 0.5239 0.5239 1.0740 1.0740 1.1418 1.1418 3.6992 3.6992 3.9759 3.9759 8.9099 8.9099 9.0521 9.0521 k = 0.0000 0.5309-0.0000 ( 4944 PWs) bands (ev): -14.6072 -14.6072 -14.5159 -14.5159 -11.5019 -11.5019 -11.3064 -11.3064 -3.7940 -3.7940 -3.5212 -3.5212 -1.8831 -1.8831 -1.7709 -1.7709 -0.9607 -0.9607 -0.8937 -0.8937 0.4549 0.4549 0.5239 0.5239 1.0740 1.0740 1.1418 1.1418 3.6992 3.6992 3.9759 3.9759 8.9099 8.9099 9.0521 9.0521 k = 0.0000 0.5309 0.0124 ( 4938 PWs) bands (ev): -14.6071 -14.6071 -14.5161 -14.5161 -11.5016 -11.5016 -11.3067 -11.3067 -3.7930 -3.7926 -3.5207 -3.5204 -1.8863 -1.8846 -1.7741 -1.7725 -0.9615 -0.9605 -0.8951 -0.8932 0.4528 0.4617 0.5220 0.5299 1.0706 1.0792 1.1392 1.1458 3.6981 3.6988 3.9739 3.9746 8.9114 8.9119 9.0535 9.0536 k = 0.0000 0.5309 0.0249 ( 4932 PWs) bands (ev): -14.6066 -14.6066 -14.5166 -14.5166 -11.5006 -11.5006 -11.3078 -11.3078 -3.7894 -3.7887 -3.5191 -3.5184 -1.8940 -1.8907 -1.7819 -1.7788 -0.9629 -0.9609 -0.8975 -0.8938 0.4552 0.4730 0.5240 0.5398 1.0691 1.0862 1.1381 1.1513 3.6955 3.6967 3.9686 3.9701 8.9165 8.9175 9.0577 9.0579 k = 0.0000 0.5309 0.0373 ( 4940 PWs) bands (ev): -14.6059 -14.6059 -14.5174 -14.5174 -11.4990 -11.4990 -11.3095 -11.3095 -3.7834 -3.7823 -3.5163 -3.5152 -1.9061 -1.9012 -1.7943 -1.7898 -0.9649 -0.9619 -0.9007 -0.8953 0.4618 0.4883 0.5295 0.5534 1.0694 1.0952 1.1385 1.1583 3.6914 3.6932 3.9601 3.9623 8.9250 8.9265 9.0648 9.0650 k = 0.0000 0.5309 0.0497 ( 4938 PWs) bands (ev): -14.6049 -14.6048 -14.5185 -14.5185 -11.4968 -11.4968 -11.3119 -11.3118 -3.7751 -3.7736 -3.5125 -3.5110 -1.9222 -1.9158 -1.8108 -1.8050 -0.9672 -0.9633 -0.9046 -0.8976 0.4722 0.5072 0.5381 0.5703 1.0715 1.1062 1.1405 1.1668 3.6859 3.6884 3.9486 3.9514 8.9369 8.9390 9.0745 9.0749 k = 0.0000 0.5309 0.0622 ( 4942 PWs) bands (ev): -14.6035 -14.6035 -14.5199 -14.5199 -11.4939 -11.4939 -11.3149 -11.3149 -3.7644 -3.7626 -3.5077 -3.5059 -1.9417 -1.9341 -1.8312 -1.8242 -0.9697 -0.9650 -0.9091 -0.9007 0.4855 0.5289 0.5491 0.5898 1.0754 1.1191 1.1441 1.1769 3.6792 3.6823 3.9342 3.9376 8.9521 8.9546 9.0868 9.0872 k = 0.0000 0.5309 0.0746 ( 4932 PWs) bands (ev): -14.6019 -14.6019 -14.5216 -14.5216 -11.4905 -11.4904 -11.3185 -11.3185 -3.7516 -3.7494 -3.5023 -3.5001 -1.9641 -1.9555 -1.8548 -1.8468 -0.9722 -0.9667 -0.9139 -0.9044 0.5012 0.5525 0.5619 0.6113 1.0812 1.1339 1.1493 1.1886 3.6716 3.6752 3.9171 3.9212 8.9704 8.9733 9.1014 9.1019 k = 0.0000 0.5309 0.0870 ( 4934 PWs) bands (ev): -14.6001 -14.6000 -14.5236 -14.5236 -11.4864 -11.4864 -11.3228 -11.3227 -3.7368 -3.7342 -3.4963 -3.4937 -1.9888 -1.9793 -1.8812 -1.8724 -0.9746 -0.9684 -0.9189 -0.9085 0.5185 0.5756 0.5772 0.6337 1.0890 1.1505 1.1562 1.2017 3.6633 3.6674 3.8977 3.9024 8.9916 8.9948 9.1181 9.1186 k = 0.0000 0.5309 0.0995 ( 4930 PWs) bands (ev): -14.5979 -14.5979 -14.5259 -14.5258 -11.4818 -11.4818 -11.3276 -11.3275 -3.7202 -3.7172 -3.4900 -3.4871 -2.0148 -2.0047 -1.9097 -1.9003 -0.9768 -0.9698 -0.9241 -0.9129 0.5365 0.5898 0.6021 0.6564 1.0987 1.1647 1.1687 1.2162 3.6545 3.6592 3.8763 3.8815 9.0153 9.0188 9.1365 9.1371 k = 0.0000 0.5309 0.1119 ( 4934 PWs) bands (ev): -14.5956 -14.5955 -14.5284 -14.5283 -11.4767 -11.4767 -11.3329 -11.3329 -3.7020 -3.6986 -3.4839 -3.4806 -2.0416 -2.0310 -1.9397 -1.9299 -0.9785 -0.9710 -0.9292 -0.9175 0.5546 0.6036 0.6264 0.6784 1.1104 1.1747 1.1882 1.2318 3.6457 3.6508 3.8533 3.8590 9.0412 9.0450 9.1563 9.1570 k = 0.0000 0.5309 0.1244 ( 4922 PWs) bands (ev): -14.5930 -14.5929 -14.5311 -14.5311 -11.4711 -11.4711 -11.3388 -11.3387 -3.6824 -3.6787 -3.4781 -3.4745 -2.0682 -2.0572 -1.9707 -1.9604 -0.9798 -0.9718 -0.9343 -0.9223 0.5722 0.6168 0.6496 0.6989 1.1241 1.1859 1.2086 1.2483 3.6371 3.6427 3.8291 3.8353 9.0689 9.0729 9.1770 9.1777 k = 0.0000 0.5309 0.1368 ( 4924 PWs) bands (ev): -14.5902 -14.5901 -14.5341 -14.5340 -11.4651 -11.4650 -11.3450 -11.3450 -3.6617 -3.6577 -3.4732 -3.4692 -2.0938 -2.0826 -2.0018 -1.9913 -0.9806 -0.9721 -0.9392 -0.9270 0.5888 0.6288 0.6711 0.7172 1.1393 1.1978 1.2294 1.2651 3.6293 3.6353 3.8042 3.8108 9.0979 9.1020 9.1979 9.1987 k = 0.0000 0.5309 0.1492 ( 4930 PWs) bands (ev): -14.5872 -14.5871 -14.5372 -14.5372 -11.4586 -11.4586 -11.3517 -11.3517 -3.6403 -3.6361 -3.4694 -3.4652 -2.1176 -2.1064 -2.0324 -2.0218 -0.9810 -0.9721 -0.9440 -0.9317 0.6042 0.6393 0.6906 0.7330 1.1558 1.2099 1.2502 1.2818 3.6225 3.6289 3.7791 3.7860 9.1275 9.1317 9.2186 9.2194 k = 0.0000 0.5309 0.1617 ( 4930 PWs) bands (ev): -14.5840 -14.5839 -14.5405 -14.5405 -11.4518 -11.4517 -11.3588 -11.3587 -3.6186 -3.6140 -3.4672 -3.4627 -2.1388 -2.1276 -2.0619 -2.0512 -0.9808 -0.9715 -0.9486 -0.9362 0.6180 0.6482 0.7079 0.7459 1.1729 1.2217 1.2702 1.2978 3.6173 3.6240 3.7542 3.7614 9.1571 9.1613 9.2381 9.2390 k = 0.0000 0.5309 0.1741 ( 4930 PWs) bands (ev): -14.5806 -14.5806 -14.5440 -14.5439 -11.4446 -11.4445 -11.3661 -11.3661 -3.5969 -3.5921 -3.4670 -3.4622 -2.1568 -2.1456 -2.0896 -2.0789 -0.9802 -0.9705 -0.9529 -0.9406 0.6301 0.6554 0.7231 0.7559 1.1900 1.2324 1.2890 1.3123 3.6140 3.6210 3.7301 3.7375 9.1859 9.1899 9.2556 9.2567 k = 0.0000 0.5309 0.1865 ( 4930 PWs) bands (ev): -14.5772 -14.5771 -14.5475 -14.5475 -11.4372 -11.4371 -11.3737 -11.3737 -3.5756 -3.5706 -3.4691 -3.4641 -2.1708 -2.1597 -2.1149 -2.1041 -0.9791 -0.9691 -0.9570 -0.9449 0.6406 0.6609 0.7361 0.7631 1.2063 1.2414 1.3058 1.3247 3.6131 3.6203 3.7072 3.7149 9.2128 9.2166 9.2703 9.2715 k = 0.0000 0.5309 0.1990 ( 4938 PWs) bands (ev): -14.5736 -14.5735 -14.5512 -14.5511 -11.4295 -11.4294 -11.3815 -11.3815 -3.5552 -3.5500 -3.4737 -3.4685 -2.1804 -2.1694 -2.1371 -2.1263 -0.9776 -0.9673 -0.9608 -0.9489 0.6492 0.6645 0.7469 0.7676 1.2210 1.2480 1.3201 1.3345 3.6147 3.6222 3.6862 3.6939 9.2370 9.2405 9.2812 9.2826 k = 0.0000 0.5309 0.2114 ( 4932 PWs) bands (ev): -14.5699 -14.5699 -14.5549 -14.5548 -11.4216 -11.4216 -11.3895 -11.3894 -3.5362 -3.5309 -3.4810 -3.4757 -2.1852 -2.1743 -2.1557 -2.1449 -0.9756 -0.9650 -0.9644 -0.9527 0.6561 0.6663 0.7556 0.7696 1.2334 1.2517 1.3314 1.3411 3.6192 3.6269 3.6673 3.6751 9.2574 9.2605 9.2874 9.2891 k = 0.0000 0.5309 0.2238 ( 4936 PWs) bands (ev): -14.5662 -14.5661 -14.5587 -14.5586 -11.4136 -11.4136 -11.3975 -11.3975 -3.5189 -3.5135 -3.4911 -3.4857 -2.1851 -2.1743 -2.1701 -2.1593 -0.9733 -0.9677 -0.9624 -0.9562 0.6613 0.6664 0.7622 0.7693 1.2430 1.2522 1.3394 1.3443 3.6268 3.6345 3.6509 3.6587 9.2731 9.2759 9.2883 9.2904 k = 0.0000 0.5309 0.2363 ( 4936 PWs) bands (ev): -14.5624 -14.5624 -14.5624 -14.5624 -11.4056 -11.4056 -11.4055 -11.4055 -3.5038 -3.5038 -3.4983 -3.4983 -2.1800 -2.1800 -2.1692 -2.1692 -0.9707 -0.9707 -0.9595 -0.9595 0.6647 0.6647 0.7668 0.7668 1.2493 1.2493 1.3437 1.3437 3.6373 3.6373 3.6452 3.6452 9.2836 9.2836 9.2860 9.2860 k = 0.0000 0.5309 0.2363 ( 4936 PWs) bands (ev): -14.5624 -14.5624 -14.5624 -14.5624 -11.4056 -11.4056 -11.4055 -11.4055 -3.5038 -3.5038 -3.4983 -3.4983 -2.1800 -2.1800 -2.1692 -2.1692 -0.9707 -0.9707 -0.9595 -0.9595 0.6647 0.6647 0.7668 0.7668 1.2493 1.2493 1.3437 1.3437 3.6373 3.6373 3.6452 3.6452 9.2836 9.2836 9.2860 9.2860 k = 0.0125 0.5309 0.2363 ( 4930 PWs) bands (ev): -14.5623 -14.5623 -14.5623 -14.5623 -11.4055 -11.4055 -11.4054 -11.4054 -3.5037 -3.5037 -3.4983 -3.4983 -2.1795 -2.1795 -2.1686 -2.1686 -0.9729 -0.9729 -0.9616 -0.9616 0.6648 0.6648 0.7670 0.7670 1.2486 1.2486 1.3431 1.3431 3.6373 3.6373 3.6451 3.6451 9.2861 9.2861 9.2888 9.2888 k = 0.0249 0.5309 0.2363 ( 4938 PWs) bands (ev): -14.5620 -14.5620 -14.5619 -14.5619 -11.4051 -11.4051 -11.4051 -11.4051 -3.5036 -3.5036 -3.4981 -3.4981 -2.1778 -2.1778 -2.1669 -2.1669 -0.9794 -0.9794 -0.9681 -0.9681 0.6652 0.6652 0.7676 0.7676 1.2464 1.2464 1.3413 1.3413 3.6370 3.6370 3.6450 3.6450 9.2937 9.2937 9.2973 9.2973 k = 0.0374 0.5309 0.2363 ( 4934 PWs) bands (ev): -14.5615 -14.5615 -14.5614 -14.5614 -11.4046 -11.4046 -11.4045 -11.4045 -3.5033 -3.5033 -3.4978 -3.4978 -2.1750 -2.1750 -2.1640 -2.1640 -0.9902 -0.9902 -0.9786 -0.9786 0.6657 0.6657 0.7685 0.7685 1.2428 1.2428 1.3382 1.3382 3.6367 3.6367 3.6449 3.6449 9.3065 9.3065 9.3112 9.3112 k = 0.0499 0.5309 0.2363 ( 4930 PWs) bands (ev): -14.5608 -14.5608 -14.5607 -14.5607 -11.4038 -11.4038 -11.4037 -11.4037 -3.5029 -3.5029 -3.4974 -3.4974 -2.1710 -2.1710 -2.1600 -2.1600 -1.0051 -1.0051 -0.9932 -0.9932 0.6664 0.6664 0.7697 0.7697 1.2378 1.2378 1.3338 1.3338 3.6362 3.6362 3.6446 3.6446 9.3247 9.3247 9.3305 9.3305 k = 0.0624 0.5309 0.2363 ( 4928 PWs) bands (ev): -14.5598 -14.5598 -14.5597 -14.5597 -11.4028 -11.4028 -11.4027 -11.4027 -3.5024 -3.5024 -3.4969 -3.4969 -2.1660 -2.1660 -2.1548 -2.1548 -1.0239 -1.0239 -1.0116 -1.0116 0.6672 0.6672 0.7711 0.7711 1.2313 1.2313 1.3282 1.3282 3.6356 3.6356 3.6443 3.6443 9.3482 9.3482 9.3551 9.3551 k = 0.0748 0.5309 0.2363 ( 4932 PWs) bands (ev): -14.5587 -14.5587 -14.5586 -14.5586 -11.4016 -11.4016 -11.4015 -11.4015 -3.5018 -3.5018 -3.4962 -3.4962 -2.1599 -2.1599 -2.1485 -2.1485 -1.0462 -1.0462 -1.0335 -1.0335 0.6680 0.6680 0.7726 0.7726 1.2234 1.2234 1.3214 1.3214 3.6348 3.6348 3.6439 3.6439 9.3770 9.3770 9.3849 9.3849 k = 0.0873 0.5309 0.2363 ( 4930 PWs) bands (ev): -14.5574 -14.5574 -14.5573 -14.5573 -11.4002 -11.4002 -11.4001 -11.4001 -3.5011 -3.5011 -3.4955 -3.4955 -2.1528 -2.1528 -2.1412 -2.1412 -1.0719 -1.0719 -1.0587 -1.0587 0.6688 0.6688 0.7741 0.7741 1.2142 1.2142 1.3132 1.3132 3.6339 3.6339 3.6434 3.6434 9.4112 9.4112 9.4200 9.4200 k = 0.0998 0.5309 0.2363 ( 4930 PWs) bands (ev): -14.5559 -14.5559 -14.5558 -14.5558 -11.3986 -11.3986 -11.3985 -11.3985 -3.5003 -3.5003 -3.4946 -3.4946 -2.1447 -2.1447 -2.1328 -2.1328 -1.1005 -1.1005 -1.0869 -1.0869 0.6694 0.6694 0.7755 0.7755 1.2036 1.2036 1.3038 1.3038 3.6329 3.6329 3.6427 3.6427 9.4504 9.4504 9.4600 9.4600 k = 0.1123 0.5309 0.2363 ( 4928 PWs) bands (ev): -14.5543 -14.5543 -14.5542 -14.5542 -11.3968 -11.3968 -11.3967 -11.3967 -3.4994 -3.4994 -3.4937 -3.4937 -2.1356 -2.1356 -2.1234 -2.1234 -1.1317 -1.1317 -1.1176 -1.1176 0.6698 0.6698 0.7768 0.7768 1.1918 1.1918 1.2931 1.2931 3.6318 3.6318 3.6420 3.6420 9.4946 9.4946 9.5049 9.5049 k = 0.1247 0.5309 0.2363 ( 4926 PWs) bands (ev): -14.5525 -14.5525 -14.5524 -14.5524 -11.3949 -11.3949 -11.3947 -11.3947 -3.4985 -3.4985 -3.4927 -3.4927 -2.1255 -2.1255 -2.1131 -2.1131 -1.1652 -1.1652 -1.1505 -1.1505 0.6699 0.6699 0.7777 0.7777 1.1786 1.1786 1.2812 1.2812 3.6305 3.6305 3.6411 3.6411 9.5436 9.5436 9.5545 9.5545 k = 0.1372 0.5309 0.2363 ( 4920 PWs) bands (ev): -14.5506 -14.5506 -14.5505 -14.5505 -11.3927 -11.3927 -11.3926 -11.3926 -3.4974 -3.4974 -3.4916 -3.4916 -2.1146 -2.1146 -2.1018 -2.1018 -1.2005 -1.2005 -1.1853 -1.1853 0.6697 0.6697 0.7782 0.7782 1.1643 1.1643 1.2680 1.2680 3.6292 3.6292 3.6400 3.6400 9.5971 9.5971 9.6084 9.6084 k = 0.1497 0.5309 0.2363 ( 4920 PWs) bands (ev): -14.5486 -14.5486 -14.5484 -14.5484 -11.3904 -11.3904 -11.3903 -11.3903 -3.4963 -3.4963 -3.4905 -3.4905 -2.1029 -2.1029 -2.0897 -2.0897 -1.2372 -1.2372 -1.2216 -1.2216 0.6692 0.6692 0.7783 0.7783 1.1489 1.1489 1.2535 1.2535 3.6276 3.6276 3.6388 3.6388 9.6546 9.6546 9.6663 9.6663 k = 0.1622 0.5309 0.2363 ( 4922 PWs) bands (ev): -14.5465 -14.5465 -14.5463 -14.5463 -11.3880 -11.3880 -11.3878 -11.3878 -3.4951 -3.4951 -3.4893 -3.4893 -2.0904 -2.0904 -2.0768 -2.0768 -1.2751 -1.2751 -1.2589 -1.2589 0.6683 0.6683 0.7779 0.7779 1.1325 1.1325 1.2380 1.2380 3.6260 3.6260 3.6373 3.6373 9.7158 9.7158 9.7277 9.7277 k = 0.1746 0.5309 0.2363 ( 4922 PWs) bands (ev): -14.5443 -14.5443 -14.5441 -14.5441 -11.3854 -11.3854 -11.3853 -11.3853 -3.4939 -3.4939 -3.4881 -3.4881 -2.0774 -2.0774 -2.0633 -2.0633 -1.3136 -1.3136 -1.2969 -1.2969 0.6671 0.6671 0.7769 0.7769 1.1152 1.1152 1.2212 1.2212 3.6241 3.6241 3.6357 3.6357 9.7799 9.7799 9.7921 9.7921 k = 0.1871 0.5309 0.2363 ( 4920 PWs) bands (ev): -14.5420 -14.5420 -14.5418 -14.5418 -11.3827 -11.3827 -11.3826 -11.3826 -3.4926 -3.4926 -3.4868 -3.4868 -2.0638 -2.0638 -2.0493 -2.0493 -1.3523 -1.3523 -1.3351 -1.3351 0.6655 0.6655 0.7753 0.7753 1.0971 1.0971 1.2035 1.2035 3.6221 3.6221 3.6338 3.6338 9.8465 9.8465 9.8588 9.8588 k = 0.1996 0.5309 0.2363 ( 4920 PWs) bands (ev): -14.5397 -14.5397 -14.5395 -14.5395 -11.3799 -11.3799 -11.3797 -11.3797 -3.4912 -3.4912 -3.4856 -3.4856 -2.0499 -2.0499 -2.0349 -2.0349 -1.3909 -1.3909 -1.3732 -1.3732 0.6636 0.6636 0.7730 0.7730 1.0784 1.0784 1.1847 1.1847 3.6199 3.6199 3.6318 3.6318 9.9146 9.9146 9.9270 9.9270 k = 0.2121 0.5309 0.2363 ( 4920 PWs) bands (ev): -14.5374 -14.5374 -14.5372 -14.5372 -11.3770 -11.3770 -11.3768 -11.3768 -3.4898 -3.4898 -3.4843 -3.4843 -2.0359 -2.0359 -2.0203 -2.0203 -1.4289 -1.4289 -1.4108 -1.4108 0.6614 0.6614 0.7700 0.7700 1.0592 1.0592 1.1650 1.1650 3.6175 3.6175 3.6294 3.6294 9.9834 9.9834 9.9958 9.9958 k = 0.2245 0.5309 0.2363 ( 4922 PWs) bands (ev): -14.5351 -14.5351 -14.5349 -14.5349 -11.3740 -11.3740 -11.3738 -11.3738 -3.4884 -3.4884 -3.4830 -3.4830 -2.0219 -2.0219 -2.0058 -2.0058 -1.4658 -1.4658 -1.4472 -1.4472 0.6590 0.6590 0.7662 0.7662 1.0397 1.0397 1.1445 1.1445 3.6148 3.6148 3.6268 3.6268 10.0516 10.0516 10.0641 10.0641 k = 0.2370 0.5309 0.2363 ( 4922 PWs) bands (ev): -14.5328 -14.5328 -14.5327 -14.5327 -11.3709 -11.3709 -11.3708 -11.3708 -3.4869 -3.4869 -3.4817 -3.4817 -2.0082 -2.0082 -1.9918 -1.9918 -1.5010 -1.5010 -1.4821 -1.4821 0.6563 0.6563 0.7616 0.7616 1.0201 1.0201 1.1232 1.1232 3.6120 3.6120 3.6240 3.6240 10.1177 10.1177 10.1306 10.1306 k = 0.2495 0.5309 0.2363 ( 4924 PWs) bands (ev): -14.5306 -14.5306 -14.5304 -14.5304 -11.3678 -11.3678 -11.3677 -11.3677 -3.4855 -3.4855 -3.4804 -3.4804 -1.9954 -1.9954 -1.9785 -1.9785 -1.5339 -1.5339 -1.5148 -1.5148 0.6536 0.6536 0.7561 0.7561 1.0007 1.0007 1.1013 1.1013 3.6089 3.6089 3.6208 3.6208 10.1796 10.1796 10.1931 10.1931 k = 0.2620 0.5309 0.2363 ( 4928 PWs) bands (ev): -14.5284 -14.5284 -14.5283 -14.5283 -11.3647 -11.3647 -11.3645 -11.3645 -3.4840 -3.4840 -3.4792 -3.4792 -1.9837 -1.9837 -1.9667 -1.9667 -1.5638 -1.5638 -1.5447 -1.5447 0.6507 0.6507 0.7496 0.7496 0.9817 0.9817 1.0788 1.0788 3.6055 3.6055 3.6174 3.6174 10.2340 10.2340 10.2486 10.2486 k = 0.2744 0.5309 0.2363 ( 4916 PWs) bands (ev): -14.5264 -14.5264 -14.5262 -14.5262 -11.3615 -11.3615 -11.3614 -11.3614 -3.4825 -3.4825 -3.4779 -3.4779 -1.9739 -1.9739 -1.9571 -1.9571 -1.5897 -1.5897 -1.5711 -1.5711 0.6479 0.6479 0.7420 0.7420 0.9634 0.9634 1.0559 1.0559 3.6019 3.6019 3.6137 3.6137 10.2754 10.2754 10.2915 10.2915 k = 0.2869 0.5309 0.2363 ( 4918 PWs) bands (ev): -14.5245 -14.5245 -14.5243 -14.5243 -11.3583 -11.3583 -11.3582 -11.3582 -3.4809 -3.4809 -3.4768 -3.4768 -1.9666 -1.9666 -1.9504 -1.9504 -1.6108 -1.6108 -1.5930 -1.5930 0.6451 0.6451 0.7330 0.7330 0.9460 0.9460 1.0327 1.0327 3.5980 3.5980 3.6098 3.6098 10.2960 10.2960 10.3135 10.3135 k = 0.2994 0.5309 0.2363 ( 4922 PWs) bands (ev): -14.5227 -14.5227 -14.5225 -14.5225 -11.3552 -11.3552 -11.3551 -11.3551 -3.4794 -3.4794 -3.4756 -3.4756 -1.9624 -1.9624 -1.9474 -1.9474 -1.6260 -1.6260 -1.6098 -1.6098 0.6424 0.6424 0.7227 0.7227 0.9300 0.9300 1.0092 1.0092 3.5939 3.5939 3.6055 3.6055 10.2924 10.2924 10.3101 10.3101 k = 0.3119 0.5309 0.2363 ( 4914 PWs) bands (ev): -14.5210 -14.5210 -14.5209 -14.5209 -11.3520 -11.3520 -11.3519 -11.3519 -3.4779 -3.4779 -3.4745 -3.4745 -1.9618 -1.9618 -1.9487 -1.9487 -1.6348 -1.6348 -1.6207 -1.6207 0.6398 0.6398 0.7109 0.7109 0.9155 0.9155 0.9856 0.9856 3.5896 3.5896 3.6011 3.6011 10.2711 10.2711 10.2883 10.2883 k = 0.3243 0.5309 0.2363 ( 4908 PWs) bands (ev): -14.5196 -14.5196 -14.5195 -14.5195 -11.3489 -11.3489 -11.3489 -11.3489 -3.4764 -3.4764 -3.4735 -3.4735 -1.9649 -1.9649 -1.9543 -1.9543 -1.6371 -1.6371 -1.6257 -1.6257 0.6374 0.6374 0.6975 0.6975 0.9028 0.9028 0.9620 0.9620 3.5850 3.5850 3.5963 3.5963 10.2412 10.2412 10.2577 10.2577 k = 0.3368 0.5309 0.2363 ( 4914 PWs) bands (ev): -14.5184 -14.5184 -14.5183 -14.5183 -11.3459 -11.3459 -11.3458 -11.3458 -3.4750 -3.4750 -3.4725 -3.4725 -1.9713 -1.9713 -1.9635 -1.9635 -1.6333 -1.6333 -1.6250 -1.6250 0.6351 0.6351 0.6825 0.6825 0.8920 0.8920 0.9386 0.9386 3.5802 3.5802 3.5914 3.5914 10.2081 10.2081 10.2242 10.2242 k = 0.3493 0.5309 0.2363 ( 4920 PWs) bands (ev): -14.5173 -14.5173 -14.5173 -14.5173 -11.3429 -11.3429 -11.3429 -11.3429 -3.4736 -3.4736 -3.4715 -3.4715 -1.9804 -1.9804 -1.9754 -1.9754 -1.6245 -1.6245 -1.6192 -1.6192 0.6330 0.6330 0.6662 0.6662 0.8831 0.8831 0.9155 0.9155 3.5752 3.5752 3.5862 3.5862 10.1746 10.1746 10.1904 10.1904 k = 0.3618 0.5309 0.2363 ( 4922 PWs) bands (ev): -14.5166 -14.5166 -14.5165 -14.5165 -11.3401 -11.3401 -11.3400 -11.3400 -3.4724 -3.4724 -3.4705 -3.4705 -1.9913 -1.9913 -1.9888 -1.9888 -1.6116 -1.6116 -1.6091 -1.6091 0.6308 0.6308 0.6488 0.6488 0.8761 0.8761 0.8929 0.8929 3.5701 3.5701 3.5809 3.5809 10.1421 10.1421 10.1577 10.1577 k = 0.3742 0.5309 0.2363 ( 4916 PWs) bands (ev): -14.5161 -14.5161 -14.5160 -14.5160 -11.3373 -11.3373 -11.3372 -11.3372 -3.4713 -3.4713 -3.4694 -3.4694 -2.0033 -2.0033 -2.0025 -2.0025 -1.5959 -1.5959 -1.5953 -1.5953 0.6264 0.6264 0.6328 0.6328 0.8705 0.8705 0.8714 0.8714 3.5648 3.5648 3.5755 3.5755 10.1114 10.1114 10.1268 10.1268 k = 0.3742 0.5309 0.2363 ( 4916 PWs) bands (ev): -14.5161 -14.5161 -14.5160 -14.5160 -11.3373 -11.3373 -11.3372 -11.3372 -3.4713 -3.4713 -3.4694 -3.4694 -2.0033 -2.0033 -2.0025 -2.0025 -1.5959 -1.5959 -1.5953 -1.5953 0.6264 0.6264 0.6328 0.6328 0.8705 0.8705 0.8714 0.8714 3.5648 3.5648 3.5755 3.5755 10.1114 10.1114 10.1268 10.1268 k = 0.3670 0.5207 0.2363 ( 4920 PWs) bands (ev): -14.5168 -14.5168 -14.5167 -14.5167 -11.3420 -11.3420 -11.3420 -11.3420 -3.4729 -3.4729 -3.4713 -3.4713 -1.9806 -1.9806 -1.9798 -1.9798 -1.6230 -1.6230 -1.6228 -1.6228 0.6444 0.6444 0.6504 0.6504 0.8933 0.8933 0.8947 0.8947 3.5737 3.5737 3.5846 3.5846 10.1651 10.1651 10.1808 10.1808 k = 0.3598 0.5105 0.2363 ( 4924 PWs) bands (ev): -14.5177 -14.5177 -14.5176 -14.5176 -11.3468 -11.3468 -11.3467 -11.3467 -3.4743 -3.4743 -3.4730 -3.4730 -1.9576 -1.9576 -1.9569 -1.9569 -1.6487 -1.6487 -1.6486 -1.6486 0.6615 0.6615 0.6671 0.6671 0.9173 0.9173 0.9191 0.9191 3.5816 3.5816 3.5926 3.5926 10.2226 10.2226 10.2386 10.2386 k = 0.3526 0.5002 0.2363 ( 4930 PWs) bands (ev): -14.5188 -14.5188 -14.5187 -14.5187 -11.3516 -11.3516 -11.3515 -11.3515 -3.4755 -3.4755 -3.4746 -3.4746 -1.9347 -1.9347 -1.9340 -1.9340 -1.6723 -1.6723 -1.6718 -1.6718 0.6778 0.6778 0.6831 0.6831 0.9420 0.9420 0.9441 0.9441 3.5886 3.5886 3.5997 3.5997 10.2836 10.2836 10.2999 10.2999 k = 0.3454 0.4900 0.2363 ( 4934 PWs) bands (ev): -14.5202 -14.5202 -14.5201 -14.5201 -11.3563 -11.3563 -11.3562 -11.3562 -3.4765 -3.4765 -3.4761 -3.4761 -1.9127 -1.9127 -1.9122 -1.9122 -1.6926 -1.6926 -1.6918 -1.6918 0.6935 0.6935 0.6983 0.6983 0.9672 0.9672 0.9696 0.9696 3.5947 3.5947 3.6058 3.6058 10.3471 10.3471 10.3641 10.3641 k = 0.3383 0.4798 0.2363 ( 4934 PWs) bands (ev): -14.5218 -14.5218 -14.5216 -14.5216 -11.3610 -11.3610 -11.3609 -11.3609 -3.4775 -3.4775 -3.4774 -3.4774 -1.8929 -1.8929 -1.8927 -1.8927 -1.7081 -1.7081 -1.7071 -1.7071 0.7085 0.7085 0.7130 0.7130 0.9924 0.9924 0.9952 0.9952 3.5999 3.5999 3.6110 3.6110 10.4119 10.4119 10.4299 10.4299 k = 0.3311 0.4696 0.2363 ( 4926 PWs) bands (ev): -14.5236 -14.5236 -14.5234 -14.5234 -11.3656 -11.3656 -11.3654 -11.3654 -3.4787 -3.4787 -3.4781 -3.4781 -1.8775 -1.8775 -1.8772 -1.8772 -1.7165 -1.7165 -1.7155 -1.7155 0.7230 0.7230 0.7272 0.7272 1.0175 1.0175 1.0204 1.0204 3.6043 3.6043 3.6154 3.6154 10.4760 10.4760 10.4953 10.4953 k = 0.3239 0.4594 0.2363 ( 4934 PWs) bands (ev): -14.5257 -14.5257 -14.5255 -14.5255 -11.3700 -11.3700 -11.3699 -11.3699 -3.4799 -3.4799 -3.4787 -3.4787 -1.8689 -1.8689 -1.8677 -1.8677 -1.7155 -1.7155 -1.7147 -1.7147 0.7370 0.7370 0.7409 0.7409 1.0420 1.0420 1.0450 1.0450 3.6080 3.6080 3.6191 3.6191 10.5356 10.5356 10.5568 10.5568 k = 0.3167 0.4492 0.2363 ( 4940 PWs) bands (ev): -14.5280 -14.5280 -14.5279 -14.5279 -11.3743 -11.3743 -11.3741 -11.3741 -3.4811 -3.4811 -3.4793 -3.4793 -1.8674 -1.8674 -1.8651 -1.8651 -1.7045 -1.7045 -1.7041 -1.7041 0.7506 0.7506 0.7543 0.7543 1.0656 1.0656 1.0687 1.0687 3.6112 3.6112 3.6222 3.6222 10.5839 10.5839 10.6069 10.6069 k = 0.3095 0.4390 0.2363 ( 4934 PWs) bands (ev): -14.5307 -14.5307 -14.5305 -14.5305 -11.3783 -11.3783 -11.3782 -11.3782 -3.4823 -3.4823 -3.4798 -3.4798 -1.8709 -1.8709 -1.8676 -1.8676 -1.6853 -1.6853 -1.6852 -1.6852 0.7639 0.7639 0.7673 0.7673 1.0880 1.0880 1.0912 1.0912 3.6139 3.6139 3.6248 3.6248 10.6103 10.6103 10.6270 10.6270 k = 0.3023 0.4288 0.2363 ( 4942 PWs) bands (ev): -14.5336 -14.5336 -14.5335 -14.5335 -11.3822 -11.3822 -11.3821 -11.3821 -3.4835 -3.4835 -3.4803 -3.4803 -1.8768 -1.8768 -1.8724 -1.8724 -1.6607 -1.6607 -1.6604 -1.6604 0.7769 0.7769 0.7800 0.7800 1.1091 1.1091 1.1123 1.1123 3.6164 3.6164 3.6271 3.6271 10.6137 10.6137 10.6260 10.6260 k = 0.2951 0.4186 0.2363 ( 4938 PWs) bands (ev): -14.5369 -14.5369 -14.5367 -14.5367 -11.3859 -11.3859 -11.3857 -11.3857 -3.4847 -3.4847 -3.4808 -3.4808 -1.8829 -1.8829 -1.8777 -1.8777 -1.6325 -1.6325 -1.6320 -1.6320 0.7895 0.7895 0.7925 0.7925 1.1285 1.1285 1.1316 1.1316 3.6188 3.6188 3.6293 3.6293 10.5987 10.5987 10.6137 10.6137 k = 0.2879 0.4084 0.2363 ( 4938 PWs) bands (ev): -14.5404 -14.5404 -14.5402 -14.5402 -11.3893 -11.3893 -11.3892 -11.3892 -3.4860 -3.4860 -3.4814 -3.4814 -1.8881 -1.8881 -1.8819 -1.8819 -1.6019 -1.6019 -1.6013 -1.6013 0.8019 0.8019 0.8047 0.8047 1.1461 1.1461 1.1490 1.1490 3.6211 3.6211 3.6315 3.6315 10.5590 10.5590 10.5725 10.5725 k = 0.2807 0.3982 0.2363 ( 4938 PWs) bands (ev): -14.5443 -14.5443 -14.5440 -14.5440 -11.3925 -11.3925 -11.3923 -11.3923 -3.4874 -3.4874 -3.4821 -3.4821 -1.8915 -1.8915 -1.8845 -1.8845 -1.5696 -1.5696 -1.5689 -1.5689 0.8140 0.8140 0.8166 0.8166 1.1616 1.1616 1.1644 1.1644 3.6236 3.6236 3.6337 3.6337 10.4997 10.4997 10.5105 10.5105 k = 0.2735 0.3879 0.2363 ( 4946 PWs) bands (ev): -14.5484 -14.5484 -14.5482 -14.5482 -11.3954 -11.3954 -11.3952 -11.3952 -3.4888 -3.4888 -3.4828 -3.4828 -1.8926 -1.8926 -1.8848 -1.8848 -1.5362 -1.5362 -1.5354 -1.5354 0.8258 0.8258 0.8283 0.8283 1.1750 1.1750 1.1776 1.1776 3.6264 3.6264 3.6361 3.6361 10.4281 10.4281 10.4367 10.4367 k = 0.2663 0.3777 0.2363 ( 4946 PWs) bands (ev): -14.5529 -14.5529 -14.5526 -14.5526 -11.3980 -11.3980 -11.3978 -11.3978 -3.4904 -3.4904 -3.4837 -3.4837 -1.8912 -1.8912 -1.8826 -1.8826 -1.5018 -1.5018 -1.5009 -1.5009 0.8372 0.8372 0.8396 0.8396 1.1861 1.1861 1.1884 1.1884 3.6294 3.6294 3.6389 3.6389 10.3482 10.3482 10.3552 10.3552 k = 0.2591 0.3675 0.2363 ( 4940 PWs) bands (ev): -14.5576 -14.5576 -14.5573 -14.5573 -11.4003 -11.4003 -11.4001 -11.4001 -3.4920 -3.4920 -3.4846 -3.4846 -1.8871 -1.8871 -1.8778 -1.8778 -1.4667 -1.4667 -1.4658 -1.4658 0.8483 0.8483 0.8506 0.8506 1.1949 1.1949 1.1970 1.1970 3.6329 3.6329 3.6420 3.6420 10.2628 10.2628 10.2684 10.2684 k = 0.2519 0.3573 0.2363 ( 4944 PWs) bands (ev): -14.5626 -14.5626 -14.5623 -14.5623 -11.4023 -11.4023 -11.4022 -11.4022 -3.4936 -3.4936 -3.4856 -3.4856 -1.8802 -1.8802 -1.8703 -1.8703 -1.4312 -1.4312 -1.4303 -1.4303 0.8591 0.8591 0.8611 0.8611 1.2014 1.2014 1.2031 1.2031 3.6368 3.6368 3.6455 3.6455 10.1734 10.1734 10.1780 10.1780 k = 0.2447 0.3471 0.2363 ( 4946 PWs) bands (ev): -14.5679 -14.5679 -14.5676 -14.5676 -11.4041 -11.4041 -11.4039 -11.4039 -3.4953 -3.4953 -3.4867 -3.4867 -1.8705 -1.8705 -1.8599 -1.8599 -1.3953 -1.3953 -1.3944 -1.3944 0.8693 0.8693 0.8712 0.8712 1.2056 1.2056 1.2070 1.2070 3.6411 3.6411 3.6494 3.6494 10.0814 10.0814 10.0851 10.0851 k = 0.2375 0.3369 0.2363 ( 4958 PWs) bands (ev): -14.5734 -14.5734 -14.5731 -14.5731 -11.4055 -11.4055 -11.4054 -11.4054 -3.4969 -3.4969 -3.4877 -3.4877 -1.8580 -1.8580 -1.8468 -1.8468 -1.3592 -1.3592 -1.3583 -1.3583 0.8790 0.8790 0.8807 0.8807 1.2076 1.2076 1.2086 1.2086 3.6459 3.6459 3.6536 3.6536 9.9879 9.9879 9.9907 9.9907 k = 0.2303 0.3267 0.2363 ( 4950 PWs) bands (ev): -14.5792 -14.5792 -14.5788 -14.5788 -11.4067 -11.4067 -11.4065 -11.4065 -3.4984 -3.4984 -3.4888 -3.4888 -1.8427 -1.8427 -1.8309 -1.8309 -1.3231 -1.3231 -1.3220 -1.3220 0.8880 0.8880 0.8895 0.8895 1.2075 1.2075 1.2082 1.2082 3.6509 3.6509 3.6582 3.6582 9.8937 9.8937 9.8957 9.8957 k = 0.2231 0.3165 0.2363 ( 4962 PWs) bands (ev): -14.5852 -14.5852 -14.5848 -14.5848 -11.4076 -11.4076 -11.4074 -11.4074 -3.4999 -3.4999 -3.4898 -3.4898 -1.8246 -1.8246 -1.8124 -1.8124 -1.2869 -1.2869 -1.2858 -1.2858 0.8962 0.8962 0.8974 0.8974 1.2055 1.2055 1.2060 1.2060 3.6562 3.6562 3.6629 3.6629 9.7996 9.7996 9.8008 9.8008 k = 0.2159 0.3063 0.2363 ( 4958 PWs) bands (ev): -14.5914 -14.5914 -14.5910 -14.5910 -11.4082 -11.4082 -11.4080 -11.4080 -3.5011 -3.5011 -3.4906 -3.4906 -1.8039 -1.8039 -1.7913 -1.7913 -1.2508 -1.2508 -1.2497 -1.2497 0.9033 0.9033 0.9043 0.9043 1.2020 1.2020 1.2022 1.2022 3.6617 3.6617 3.6677 3.6677 9.7061 9.7061 9.7066 9.7066 k = 0.2087 0.2961 0.2363 ( 4948 PWs) bands (ev): -14.5977 -14.5977 -14.5974 -14.5974 -11.4085 -11.4085 -11.4083 -11.4083 -3.5021 -3.5021 -3.4913 -3.4913 -1.7807 -1.7807 -1.7677 -1.7677 -1.2149 -1.2149 -1.2139 -1.2139 0.9092 0.9092 0.9098 0.9098 1.1972 1.1972 1.1973 1.1973 3.6671 3.6671 3.6725 3.6725 9.6137 9.6137 9.6139 9.6139 k = 0.2015 0.2859 0.2363 ( 4940 PWs) bands (ev): -14.6042 -14.6042 -14.6039 -14.6039 -11.4086 -11.4086 -11.4084 -11.4084 -3.5029 -3.5029 -3.4918 -3.4918 -1.7550 -1.7550 -1.7419 -1.7419 -1.1794 -1.1794 -1.1783 -1.1783 0.9136 0.9136 0.9137 0.9137 1.1915 1.1915 1.1917 1.1917 3.6723 3.6723 3.6771 3.6771 9.5225 9.5225 9.5234 9.5234 k = 0.1943 0.2756 0.2363 ( 4936 PWs) bands (ev): -14.6109 -14.6109 -14.6105 -14.6105 -11.4085 -11.4085 -11.4083 -11.4083 -3.5033 -3.5033 -3.4920 -3.4920 -1.7272 -1.7272 -1.7138 -1.7138 -1.1442 -1.1442 -1.1431 -1.1431 0.9157 0.9157 0.9160 0.9160 1.1855 1.1855 1.1858 1.1858 3.6772 3.6772 3.6813 3.6813 9.4335 9.4335 9.4352 9.4352 k = 0.1871 0.2654 0.2363 ( 4928 PWs) bands (ev): -14.6176 -14.6176 -14.6173 -14.6173 -11.4081 -11.4081 -11.4079 -11.4079 -3.5034 -3.5034 -3.4919 -3.4919 -1.6972 -1.6972 -1.6837 -1.6837 -1.1096 -1.1096 -1.1084 -1.1084 0.9152 0.9152 0.9162 0.9162 1.1799 1.1799 1.1801 1.1801 3.6816 3.6816 3.6850 3.6850 9.3472 9.3472 9.3496 9.3496 k = 0.1799 0.2552 0.2363 ( 4930 PWs) bands (ev): -14.6245 -14.6245 -14.6241 -14.6241 -11.4075 -11.4075 -11.4073 -11.4073 -3.5031 -3.5031 -3.4915 -3.4915 -1.6653 -1.6653 -1.6518 -1.6518 -1.0755 -1.0755 -1.0744 -1.0744 0.9121 0.9121 0.9138 0.9138 1.1750 1.1750 1.1750 1.1750 3.6853 3.6853 3.6880 3.6880 9.2639 9.2639 9.2670 9.2670 k = 0.1727 0.2450 0.2363 ( 4928 PWs) bands (ev): -14.6314 -14.6314 -14.6310 -14.6310 -11.4068 -11.4068 -11.4066 -11.4066 -3.5024 -3.5024 -3.4907 -3.4907 -1.6317 -1.6317 -1.6182 -1.6182 -1.0421 -1.0421 -1.0409 -1.0409 0.9060 0.9060 0.9085 0.9085 1.1712 1.1712 1.1714 1.1714 3.6881 3.6881 3.6901 3.6901 9.1840 9.1840 9.1878 9.1878 k = 0.1655 0.2348 0.2363 ( 4926 PWs) bands (ev): -14.6382 -14.6382 -14.6379 -14.6379 -11.4058 -11.4058 -11.4056 -11.4056 -3.5012 -3.5012 -3.4896 -3.4896 -1.5965 -1.5965 -1.5831 -1.5831 -1.0094 -1.0094 -1.0083 -1.0083 0.8968 0.8968 0.9002 0.9002 1.1689 1.1689 1.1694 1.1694 3.6899 3.6899 3.6911 3.6911 9.1077 9.1077 9.1122 9.1122 k = 0.1583 0.2246 0.2363 ( 4922 PWs) bands (ev): -14.6451 -14.6451 -14.6447 -14.6447 -11.4048 -11.4048 -11.4046 -11.4046 -3.4996 -3.4996 -3.4881 -3.4881 -1.5600 -1.5600 -1.5467 -1.5467 -0.9776 -0.9776 -0.9764 -0.9764 0.8845 0.8845 0.8887 0.8887 1.1682 1.1682 1.1690 1.1690 3.6905 3.6905 3.6911 3.6911 9.0352 9.0352 9.0404 9.0404 k = 0.1511 0.2144 0.2363 ( 4922 PWs) bands (ev): -14.6519 -14.6519 -14.6516 -14.6516 -11.4036 -11.4036 -11.4034 -11.4034 -3.4975 -3.4975 -3.4861 -3.4861 -1.5223 -1.5223 -1.5093 -1.5093 -0.9467 -0.9467 -0.9455 -0.9455 0.8693 0.8693 0.8744 0.8744 1.1693 1.1693 1.1704 1.1704 3.6897 3.6897 3.6899 3.6899 8.9669 8.9669 8.9727 8.9727 k = 0.1439 0.2042 0.2363 ( 4934 PWs) bands (ev): -14.6587 -14.6587 -14.6583 -14.6583 -11.4022 -11.4022 -11.4021 -11.4021 -3.4950 -3.4950 -3.4838 -3.4838 -1.4837 -1.4837 -1.4711 -1.4711 -0.9167 -0.9167 -0.9156 -0.9156 0.8516 0.8516 0.8575 0.8575 1.1719 1.1719 1.1733 1.1733 3.6871 3.6871 3.6879 3.6879 8.9028 8.9028 8.9093 8.9093 k = 0.1367 0.1940 0.2363 ( 4940 PWs) bands (ev): -14.6654 -14.6654 -14.6650 -14.6650 -11.4009 -11.4009 -11.4007 -11.4007 -3.4921 -3.4921 -3.4811 -3.4811 -1.4445 -1.4445 -1.4322 -1.4322 -0.8878 -0.8878 -0.8867 -0.8867 0.8319 0.8319 0.8385 0.8385 1.1758 1.1758 1.1774 1.1774 3.6831 3.6831 3.6846 3.6846 8.8430 8.8430 8.8501 8.8501 k = 0.1295 0.1838 0.2363 ( 4936 PWs) bands (ev): -14.6719 -14.6719 -14.6715 -14.6715 -11.3994 -11.3994 -11.3992 -11.3992 -3.4888 -3.4888 -3.4780 -3.4780 -1.4048 -1.4048 -1.3929 -1.3929 -0.8601 -0.8601 -0.8589 -0.8589 0.8104 0.8104 0.8176 0.8176 1.1808 1.1808 1.1826 1.1826 3.6777 3.6777 3.6798 3.6798 8.7876 8.7876 8.7953 8.7953 k = 0.1223 0.1736 0.2363 ( 4932 PWs) bands (ev): -14.6782 -14.6782 -14.6779 -14.6779 -11.3979 -11.3979 -11.3977 -11.3977 -3.4851 -3.4851 -3.4747 -3.4747 -1.3648 -1.3648 -1.3534 -1.3534 -0.8335 -0.8335 -0.8323 -0.8323 0.7877 0.7877 0.7955 0.7955 1.1866 1.1866 1.1886 1.1886 3.6710 3.6710 3.6736 3.6736 8.7367 8.7367 8.7448 8.7448 k = 0.1151 0.1633 0.2363 ( 4940 PWs) bands (ev): -14.6844 -14.6844 -14.6841 -14.6841 -11.3964 -11.3964 -11.3962 -11.3962 -3.4811 -3.4811 -3.4710 -3.4710 -1.3249 -1.3249 -1.3141 -1.3141 -0.8081 -0.8081 -0.8070 -0.8070 0.7641 0.7641 0.7723 0.7723 1.1931 1.1931 1.1952 1.1952 3.6630 3.6630 3.6662 3.6662 8.6902 8.6902 8.6987 8.6987 k = 0.1080 0.1531 0.2363 ( 4932 PWs) bands (ev): -14.6903 -14.6903 -14.6900 -14.6900 -11.3948 -11.3948 -11.3947 -11.3947 -3.4768 -3.4768 -3.4672 -3.4672 -1.2853 -1.2853 -1.2750 -1.2750 -0.7840 -0.7840 -0.7829 -0.7829 0.7400 0.7400 0.7486 0.7486 1.1999 1.1999 1.2021 1.2021 3.6539 3.6539 3.6575 3.6575 8.6480 8.6480 8.6569 8.6569 k = 0.1008 0.1429 0.2363 ( 4930 PWs) bands (ev): -14.6960 -14.6960 -14.6957 -14.6957 -11.3933 -11.3933 -11.3931 -11.3931 -3.4723 -3.4723 -3.4631 -3.4631 -1.2463 -1.2463 -1.2366 -1.2366 -0.7613 -0.7613 -0.7602 -0.7602 0.7158 0.7158 0.7245 0.7245 1.2070 1.2070 1.2092 1.2092 3.6438 3.6438 3.6477 3.6477 8.6101 8.6101 8.6192 8.6192 k = 0.0936 0.1327 0.2363 ( 4930 PWs) bands (ev): -14.7015 -14.7015 -14.7012 -14.7012 -11.3918 -11.3918 -11.3916 -11.3916 -3.4677 -3.4677 -3.4590 -3.4590 -1.2081 -1.2081 -1.1991 -1.1991 -0.7399 -0.7399 -0.7388 -0.7388 0.6916 0.6916 0.7005 0.7005 1.2142 1.2142 1.2164 1.2164 3.6329 3.6329 3.6371 3.6371 8.5763 8.5763 8.5855 8.5855 k = 0.0864 0.1225 0.2363 ( 4926 PWs) bands (ev): -14.7066 -14.7066 -14.7063 -14.7063 -11.3903 -11.3903 -11.3902 -11.3902 -3.4630 -3.4630 -3.4548 -3.4548 -1.1710 -1.1710 -1.1627 -1.1627 -0.7199 -0.7199 -0.7188 -0.7188 0.6679 0.6679 0.6768 0.6768 1.2213 1.2213 1.2235 1.2235 3.6214 3.6214 3.6257 3.6257 8.5464 8.5464 8.5556 8.5556 k = 0.0792 0.1123 0.2363 ( 4940 PWs) bands (ev): -14.7114 -14.7114 -14.7111 -14.7111 -11.3889 -11.3889 -11.3888 -11.3888 -3.4583 -3.4583 -3.4507 -3.4507 -1.1354 -1.1354 -1.1278 -1.1278 -0.7013 -0.7013 -0.7003 -0.7003 0.6449 0.6449 0.6537 0.6537 1.2283 1.2283 1.2304 1.2304 3.6095 3.6095 3.6139 3.6139 8.5202 8.5202 8.5293 8.5293 k = 0.0720 0.1021 0.2363 ( 4944 PWs) bands (ev): -14.7158 -14.7158 -14.7156 -14.7156 -11.3876 -11.3876 -11.3875 -11.3875 -3.4536 -3.4536 -3.4466 -3.4466 -1.1015 -1.1015 -1.0946 -1.0946 -0.6843 -0.6843 -0.6833 -0.6833 0.6228 0.6228 0.6314 0.6314 1.2350 1.2350 1.2370 1.2370 3.5975 3.5975 3.6019 3.6019 8.4975 8.4975 8.5063 8.5063 k = 0.0648 0.0919 0.2363 ( 4952 PWs) bands (ev): -14.7199 -14.7199 -14.7197 -14.7197 -11.3864 -11.3864 -11.3863 -11.3863 -3.4491 -3.4491 -3.4427 -3.4427 -1.0695 -1.0695 -1.0634 -1.0634 -0.6687 -0.6687 -0.6678 -0.6678 0.6019 0.6019 0.6102 0.6102 1.2414 1.2414 1.2433 1.2433 3.5856 3.5856 3.5899 3.5899 8.4780 8.4780 8.4865 8.4865 k = 0.0576 0.0817 0.2363 ( 4952 PWs) bands (ev): -14.7237 -14.7237 -14.7235 -14.7235 -11.3852 -11.3852 -11.3851 -11.3851 -3.4448 -3.4448 -3.4390 -3.4390 -1.0399 -1.0399 -1.0345 -1.0345 -0.6546 -0.6546 -0.6538 -0.6538 0.5825 0.5825 0.5903 0.5903 1.2473 1.2473 1.2491 1.2491 3.5741 3.5741 3.5783 3.5783 8.4615 8.4615 8.4695 8.4695 k = 0.0504 0.0715 0.2363 ( 4956 PWs) bands (ev): -14.7270 -14.7270 -14.7268 -14.7268 -11.3842 -11.3842 -11.3841 -11.3841 -3.4408 -3.4408 -3.4357 -3.4357 -1.0129 -1.0129 -1.0082 -1.0082 -0.6421 -0.6421 -0.6413 -0.6413 0.5648 0.5648 0.5720 0.5720 1.2527 1.2527 1.2543 1.2543 3.5633 3.5633 3.5672 3.5672 8.4478 8.4478 8.4551 8.4551 k = 0.0432 0.0613 0.2363 ( 4944 PWs) bands (ev): -14.7299 -14.7299 -14.7297 -14.7297 -11.3833 -11.3833 -11.3832 -11.3832 -3.4371 -3.4371 -3.4327 -3.4327 -0.9887 -0.9887 -0.9848 -0.9848 -0.6312 -0.6312 -0.6305 -0.6305 0.5490 0.5490 0.5554 0.5554 1.2575 1.2575 1.2590 1.2590 3.5535 3.5535 3.5569 3.5569 8.4366 8.4366 8.4431 8.4431 k = 0.0360 0.0510 0.2363 ( 4944 PWs) bands (ev): -14.7324 -14.7324 -14.7322 -14.7322 -11.3825 -11.3825 -11.3824 -11.3824 -3.4338 -3.4338 -3.4301 -3.4301 -0.9678 -0.9678 -0.9645 -0.9645 -0.6219 -0.6219 -0.6212 -0.6212 0.5353 0.5353 0.5409 0.5409 1.2618 1.2618 1.2630 1.2630 3.5447 3.5447 3.5477 3.5477 8.4276 8.4276 8.4333 8.4333 k = 0.0288 0.0408 0.2363 ( 4944 PWs) bands (ev): -14.7344 -14.7344 -14.7343 -14.7343 -11.3818 -11.3818 -11.3818 -11.3818 -3.4310 -3.4310 -3.4280 -3.4280 -0.9502 -0.9502 -0.9476 -0.9476 -0.6142 -0.6142 -0.6137 -0.6137 0.5240 0.5240 0.5286 0.5286 1.2653 1.2653 1.2663 1.2663 3.5373 3.5373 3.5398 3.5398 8.4208 8.4208 8.4254 8.4254 k = 0.0216 0.0306 0.2363 ( 4940 PWs) bands (ev): -14.7360 -14.7360 -14.7359 -14.7359 -11.3813 -11.3813 -11.3813 -11.3813 -3.4286 -3.4286 -3.4264 -3.4264 -0.9362 -0.9362 -0.9343 -0.9343 -0.6082 -0.6082 -0.6077 -0.6077 0.5151 0.5151 0.5186 0.5186 1.2681 1.2681 1.2689 1.2689 3.5315 3.5315 3.5334 3.5334 8.4158 8.4158 8.4193 8.4193 k = 0.0144 0.0204 0.2363 ( 4936 PWs) bands (ev): -14.7371 -14.7371 -14.7371 -14.7371 -11.3809 -11.3809 -11.3809 -11.3809 -3.4268 -3.4268 -3.4253 -3.4253 -0.9260 -0.9260 -0.9247 -0.9247 -0.6038 -0.6038 -0.6035 -0.6035 0.5088 0.5088 0.5112 0.5112 1.2702 1.2702 1.2707 1.2707 3.5273 3.5273 3.5286 3.5286 8.4125 8.4125 8.4149 8.4149 k = 0.0072 0.0102 0.2363 ( 4932 PWs) bands (ev): -14.7378 -14.7378 -14.7378 -14.7378 -11.3807 -11.3807 -11.3807 -11.3807 -3.4256 -3.4256 -3.4248 -3.4248 -0.9197 -0.9197 -0.9191 -0.9191 -0.6012 -0.6012 -0.6010 -0.6010 0.5053 0.5053 0.5065 0.5065 1.2715 1.2715 1.2718 1.2718 3.5249 3.5249 3.5255 3.5255 8.4108 8.4108 8.4120 8.4120 k = 0.0000 0.0000 0.2363 ( 4936 PWs) bands (ev): -14.7380 -14.7380 -14.7380 -14.7380 -11.3806 -11.3806 -11.3806 -11.3806 -3.4249 -3.4249 -3.4249 -3.4249 -0.9174 -0.9174 -0.9174 -0.9174 -0.6002 -0.6002 -0.6002 -0.6002 0.5045 0.5045 0.5045 0.5045 1.2720 1.2720 1.2720 1.2720 3.5243 3.5243 3.5243 3.5243 8.4107 8.4107 8.4107 8.4107 k = 0.0000 0.0000 0.2363 ( 4936 PWs) bands (ev): -14.7380 -14.7380 -14.7380 -14.7380 -11.3806 -11.3806 -11.3806 -11.3806 -3.4249 -3.4249 -3.4249 -3.4249 -0.9174 -0.9174 -0.9174 -0.9174 -0.6002 -0.6002 -0.6002 -0.6002 0.5045 0.5045 0.5045 0.5045 1.2720 1.2720 1.2720 1.2720 3.5243 3.5243 3.5243 3.5243 8.4107 8.4107 8.4107 8.4107 k = 0.0000 0.0000 0.2238 ( 4932 PWs) bands (ev): -14.7511 -14.7511 -14.7248 -14.7248 -11.4099 -11.4099 -11.3514 -11.3514 -3.4632 -3.4632 -3.3859 -3.3859 -0.9218 -0.9218 -0.9153 -0.9153 -0.6014 -0.6014 -0.5992 -0.5992 0.4824 0.4824 0.5284 0.5284 1.2684 1.2684 1.2757 1.2757 3.4974 3.4974 3.5527 3.5527 8.3775 8.3775 8.4395 8.4395 k = 0.0000 0.0000 0.2114 ( 4932 PWs) bands (ev): -14.7639 -14.7639 -14.7115 -14.7115 -11.4391 -11.4391 -11.3224 -11.3224 -3.5005 -3.5005 -3.3464 -3.3464 -0.9284 -0.9284 -0.9157 -0.9157 -0.6027 -0.6027 -0.5982 -0.5982 0.4623 0.4623 0.5537 0.5537 1.2650 1.2650 1.2796 1.2796 3.4722 3.4722 3.5825 3.5825 8.3406 8.3406 8.4636 8.4636 k = 0.0000 0.0000 0.1990 ( 4936 PWs) bands (ev): -14.7764 -14.7764 -14.6981 -14.6981 -11.4680 -11.4680 -11.2938 -11.2938 -3.5368 -3.5368 -3.3066 -3.3066 -0.9367 -0.9367 -0.9187 -0.9187 -0.6041 -0.6041 -0.5975 -0.5975 0.4445 0.4445 0.5800 0.5800 1.2617 1.2617 1.2835 1.2835 3.4489 3.4489 3.6134 3.6134 8.3004 8.3004 8.4827 8.4827 k = 0.0000 0.0000 0.1865 ( 4930 PWs) bands (ev): -14.7884 -14.7884 -14.6849 -14.6849 -11.4963 -11.4963 -11.2659 -11.2659 -3.5718 -3.5718 -3.2667 -3.2667 -0.9466 -0.9466 -0.9243 -0.9243 -0.6056 -0.6056 -0.5968 -0.5968 0.4290 0.4290 0.6070 0.6070 1.2586 1.2586 1.2875 1.2875 3.4274 3.4274 3.6452 3.6452 8.2578 8.2578 8.4965 8.4965 k = 0.0000 0.0000 0.1741 ( 4924 PWs) bands (ev): -14.8000 -14.8000 -14.6718 -14.6718 -11.5239 -11.5239 -11.2387 -11.2387 -3.6054 -3.6054 -3.2270 -3.2270 -0.9578 -0.9578 -0.9325 -0.9325 -0.6071 -0.6071 -0.5962 -0.5962 0.4160 0.4160 0.6343 0.6343 1.2556 1.2556 1.2915 1.2915 3.4079 3.4079 3.6775 3.6775 8.2133 8.2133 8.5052 8.5052 k = 0.0000 0.0000 0.1617 ( 4928 PWs) bands (ev): -14.8110 -14.8110 -14.6591 -14.6591 -11.5506 -11.5506 -11.2126 -11.2126 -3.6375 -3.6375 -3.1877 -3.1877 -0.9700 -0.9700 -0.9430 -0.9430 -0.6086 -0.6086 -0.5957 -0.5957 0.4054 0.4054 0.6614 0.6614 1.2529 1.2529 1.2955 1.2955 3.3903 3.3903 3.7102 3.7102 8.1677 8.1677 8.5089 8.5089 k = 0.0000 0.0000 0.1492 ( 4928 PWs) bands (ev): -14.8215 -14.8215 -14.6467 -14.6467 -11.5763 -11.5763 -11.1876 -11.1876 -3.6678 -3.6678 -3.1492 -3.1492 -0.9829 -0.9829 -0.9556 -0.9556 -0.6101 -0.6101 -0.5953 -0.5953 0.3970 0.3970 0.6881 0.6881 1.2504 1.2504 1.2995 1.2995 3.3747 3.3747 3.7428 3.7428 8.1217 8.1217 8.5080 8.5080 k = 0.0000 0.0000 0.1368 ( 4932 PWs) bands (ev): -14.8313 -14.8313 -14.6348 -14.6348 -11.6006 -11.6006 -11.1639 -11.1639 -3.6962 -3.6962 -3.1117 -3.1117 -0.9963 -0.9963 -0.9696 -0.9696 -0.6115 -0.6115 -0.5950 -0.5950 0.3907 0.3907 0.7138 0.7138 1.2481 1.2481 1.3035 1.3035 3.3610 3.3610 3.7749 3.7749 8.0760 8.0760 8.5030 8.5030 k = 0.0000 0.0000 0.1244 ( 4936 PWs) bands (ev): -14.8404 -14.8404 -14.6235 -14.6235 -11.6236 -11.6236 -11.1417 -11.1417 -3.7227 -3.7227 -3.0755 -3.0755 -1.0104 -1.0104 -0.9845 -0.9845 -0.6128 -0.6128 -0.5947 -0.5947 0.3862 0.3862 0.7384 0.7384 1.2461 1.2461 1.3074 1.3074 3.3490 3.3490 3.8062 3.8062 8.0314 8.0314 8.4946 8.4946 k = 0.0000 0.0000 0.1119 ( 4939 PWs) bands (ev): -14.8487 -14.8487 -14.6130 -14.6130 -11.6449 -11.6449 -11.1212 -11.1212 -3.7471 -3.7471 -3.0411 -3.0411 -1.0250 -1.0250 -0.9995 -0.9995 -0.6141 -0.6141 -0.5944 -0.5944 0.3832 0.3832 0.7614 0.7614 1.2442 1.2442 1.3112 1.3112 3.3388 3.3388 3.8363 3.8363 7.9884 7.9884 8.4836 8.4836 k = 0.0000 0.0000 0.0995 ( 4939 PWs) bands (ev): -14.8563 -14.8563 -14.6032 -14.6032 -11.6645 -11.6645 -11.1024 -11.1024 -3.7692 -3.7692 -3.0087 -3.0087 -1.0402 -1.0402 -1.0136 -1.0136 -0.6152 -0.6152 -0.5942 -0.5942 0.3816 0.3816 0.7827 0.7827 1.2426 1.2426 1.3148 1.3148 3.3302 3.3302 3.8647 3.8647 7.9479 7.9479 8.4708 8.4708 k = 0.0000 0.0000 0.0870 ( 4947 PWs) bands (ev): -14.8631 -14.8631 -14.5943 -14.5943 -11.6821 -11.6821 -11.0855 -11.0855 -3.7890 -3.7890 -2.9788 -2.9788 -1.0558 -1.0558 -1.0263 -1.0263 -0.6162 -0.6162 -0.5940 -0.5940 0.3809 0.3809 0.8019 0.8019 1.2413 1.2413 1.3181 1.3181 3.3231 3.3231 3.8910 3.8910 7.9104 7.9104 8.4571 8.4571 k = 0.0000 0.0000 0.0746 ( 4961 PWs) bands (ev): -14.8690 -14.8690 -14.5864 -14.5864 -11.6977 -11.6977 -11.0706 -11.0706 -3.8063 -3.8063 -2.9519 -2.9519 -1.0713 -1.0713 -1.0373 -1.0373 -0.6171 -0.6171 -0.5938 -0.5938 0.3809 0.3809 0.8189 0.8189 1.2401 1.2401 1.3212 1.3212 3.3172 3.3172 3.9148 3.9148 7.8765 7.8765 8.4432 8.4432 k = 0.0000 0.0000 0.0622 ( 4971 PWs) bands (ev): -14.8741 -14.8741 -14.5796 -14.5796 -11.7111 -11.7111 -11.0578 -11.0578 -3.8212 -3.8212 -2.9282 -2.9282 -1.0859 -1.0859 -1.0466 -1.0466 -0.6178 -0.6178 -0.5936 -0.5936 0.3813 0.3813 0.8335 0.8335 1.2392 1.2392 1.3240 1.3240 3.3126 3.3126 3.9357 3.9357 7.8468 7.8468 8.4300 8.4300 k = 0.0000 0.0000 0.0497 ( 4971 PWs) bands (ev): -14.8782 -14.8782 -14.5739 -14.5739 -11.7222 -11.7222 -11.0472 -11.0472 -3.8334 -3.8334 -2.9082 -2.9082 -1.0989 -1.0989 -1.0543 -1.0543 -0.6184 -0.6184 -0.5935 -0.5935 0.3820 0.3820 0.8456 0.8456 1.2384 1.2384 1.3263 1.3263 3.3090 3.3090 3.9534 3.9534 7.8218 7.8218 8.4182 8.4182 k = 0.0000 0.0000 0.0373 ( 4971 PWs) bands (ev): -14.8815 -14.8815 -14.5694 -14.5694 -11.7309 -11.7309 -11.0389 -11.0389 -3.8430 -3.8430 -2.8922 -2.8922 -1.1097 -1.1097 -1.0603 -1.0603 -0.6188 -0.6188 -0.5934 -0.5934 0.3827 0.3827 0.8551 0.8551 1.2379 1.2379 1.3282 1.3282 3.3064 3.3064 3.9675 3.9675 7.8019 7.8019 8.4084 8.4084 k = 0.0000 0.0000 0.0249 ( 4969 PWs) bands (ev): -14.8838 -14.8838 -14.5662 -14.5662 -11.7372 -11.7372 -11.0329 -11.0329 -3.8498 -3.8498 -2.8805 -2.8805 -1.1178 -1.1178 -1.0646 -1.0646 -0.6192 -0.6192 -0.5933 -0.5933 0.3834 0.3834 0.8620 0.8620 1.2375 1.2375 1.3296 1.3296 3.3045 3.3045 3.9777 3.9777 7.7874 7.7874 8.4010 8.4010 k = 0.0000 0.0000 0.0124 ( 4959 PWs) bands (ev): -14.8853 -14.8853 -14.5642 -14.5642 -11.7410 -11.7410 -11.0293 -11.0293 -3.8540 -3.8540 -2.8734 -2.8734 -1.1228 -1.1228 -1.0671 -1.0671 -0.6194 -0.6194 -0.5933 -0.5933 0.3838 0.3838 0.8661 0.8661 1.2372 1.2372 1.3304 1.3304 3.3035 3.3035 3.9840 3.9840 7.7786 7.7786 8.3964 8.3964 k = 0.0000 0.0000 0.0000 ( 4955 PWs) bands (ev): -14.8857 -14.8857 -14.5635 -14.5635 -11.7423 -11.7423 -11.0281 -11.0281 -3.8554 -3.8554 -2.8710 -2.8710 -1.1245 -1.1245 -1.0680 -1.0680 -0.6194 -0.6194 -0.5933 -0.5933 0.3839 0.3839 0.8675 0.8675 1.2372 1.2372 1.3307 1.3307 3.3031 3.3031 3.9861 3.9861 7.7756 7.7756 8.3949 8.3949 k = 0.0000 0.0000 0.0000 ( 4955 PWs) bands (ev): -14.8857 -14.8857 -14.5635 -14.5635 -11.7423 -11.7423 -11.0281 -11.0281 -3.8554 -3.8554 -2.8710 -2.8710 -1.1245 -1.1245 -1.0680 -1.0680 -0.6194 -0.6194 -0.5933 -0.5933 0.3839 0.3839 0.8675 0.8675 1.2372 1.2372 1.3307 1.3307 3.3031 3.3031 3.9861 3.9861 7.7756 7.7756 8.3949 8.3949 k =-0.0102 0.0072 0.0000 ( 4949 PWs) bands (ev): -14.8855 -14.8855 -14.5634 -14.5633 -11.7421 -11.7421 -11.0281 -11.0281 -3.8556 -3.8548 -2.8713 -2.8712 -1.1256 -1.1243 -1.0698 -1.0673 -0.6233 -0.6203 -0.5965 -0.5940 0.3824 0.3869 0.8667 0.8681 1.2364 1.2376 1.3292 1.3300 3.3022 3.3045 3.9854 3.9860 7.7791 7.7798 8.3965 8.3980 k =-0.0204 0.0144 0.0000 ( 4941 PWs) bands (ev): -14.8847 -14.8847 -14.5629 -14.5628 -11.7415 -11.7415 -11.0282 -11.0281 -3.8555 -3.8540 -2.8721 -2.8720 -1.1278 -1.1252 -1.0728 -1.0677 -0.6316 -0.6258 -0.6036 -0.5987 0.3822 0.3913 0.8659 0.8687 1.2353 1.2377 1.3255 1.3271 3.3018 3.3063 3.9840 3.9853 7.7903 7.7916 8.4028 8.4059 k =-0.0306 0.0216 0.0000 ( 4959 PWs) bands (ev): -14.8835 -14.8834 -14.5620 -14.5619 -11.7405 -11.7405 -11.0282 -11.0282 -3.8552 -3.8529 -2.8735 -2.8733 -1.1309 -1.1272 -1.0770 -1.0692 -0.6445 -0.6359 -0.6143 -0.6074 0.3834 0.3968 0.8650 0.8691 1.2339 1.2375 1.3196 1.3219 3.3017 3.3086 3.9819 3.9838 7.8090 7.8109 8.4137 8.4183 k =-0.0408 0.0288 0.0000 ( 4959 PWs) bands (ev): -14.8818 -14.8817 -14.5608 -14.5607 -11.7391 -11.7390 -11.0283 -11.0283 -3.8545 -3.8515 -2.8754 -2.8751 -1.1351 -1.1301 -1.0823 -1.0718 -0.6618 -0.6505 -0.6285 -0.6200 0.3858 0.4034 0.8640 0.8694 1.2321 1.2369 1.3116 1.3147 3.3022 3.3112 3.9792 3.9816 7.8351 7.8378 8.4294 8.4355 k =-0.0510 0.0360 0.0000 ( 4951 PWs) bands (ev): -14.8796 -14.8794 -14.5592 -14.5591 -11.7373 -11.7372 -11.0285 -11.0285 -3.8535 -3.8498 -2.8778 -2.8774 -1.1402 -1.1339 -1.0887 -1.0754 -0.6831 -0.6693 -0.6461 -0.6361 0.3891 0.4107 0.8629 0.8694 1.2300 1.2359 1.3017 1.3054 3.3030 3.3142 3.9757 3.9787 7.8686 7.8719 8.4496 8.4572 k =-0.0612 0.0432 0.0000 ( 4949 PWs) bands (ev): -14.8769 -14.8767 -14.5573 -14.5572 -11.7352 -11.7350 -11.0287 -11.0286 -3.8523 -3.8478 -2.8807 -2.8803 -1.1463 -1.1387 -1.0964 -1.0801 -0.7085 -0.6919 -0.6667 -0.6557 0.3932 0.4185 0.8617 0.8692 1.2274 1.2344 1.2899 1.2943 3.3043 3.3175 3.9716 3.9752 7.9092 7.9131 8.4745 8.4835 k =-0.0714 0.0504 0.0000 ( 4957 PWs) bands (ev): -14.8737 -14.8735 -14.5551 -14.5550 -11.7326 -11.7325 -11.0289 -11.0288 -3.8508 -3.8455 -2.8840 -2.8836 -1.1533 -1.1445 -1.1052 -1.0857 -0.7376 -0.7180 -0.6903 -0.6783 0.3976 0.4266 0.8602 0.8686 1.2239 1.2324 1.2768 1.2815 3.3060 3.3211 3.9668 3.9710 7.9566 7.9611 8.5038 8.5142 k =-0.0816 0.0575 0.0000 ( 4957 PWs) bands (ev): -14.8701 -14.8699 -14.5526 -14.5524 -11.7297 -11.7295 -11.0291 -11.0290 -3.8490 -3.8429 -2.8879 -2.8874 -1.1612 -1.1510 -1.1153 -1.0923 -0.7703 -0.7474 -0.7165 -0.7037 0.4023 0.4345 0.8585 0.8676 1.2191 1.2295 1.2631 1.2675 3.3080 3.3249 3.9614 3.9661 8.0107 8.0158 8.5375 8.5493 k =-0.0918 0.0647 0.0000 ( 4955 PWs) bands (ev): -14.8660 -14.8658 -14.5498 -14.5496 -11.7264 -11.7262 -11.0293 -11.0293 -3.8469 -3.8401 -2.8922 -2.8916 -1.1699 -1.1585 -1.1266 -1.0998 -0.8061 -0.7797 -0.7449 -0.7314 0.4068 0.4421 0.8565 0.8661 1.2114 1.2247 1.2503 1.2535 3.3103 3.3289 3.9554 3.9606 8.0710 8.0767 8.5755 8.5886 k =-0.1020 0.0719 0.0000 ( 4951 PWs) bands (ev): -14.8615 -14.8612 -14.5466 -14.5464 -11.7228 -11.7226 -11.0296 -11.0296 -3.8445 -3.8370 -2.8969 -2.8963 -1.1795 -1.1667 -1.1393 -1.1082 -0.8449 -0.8145 -0.7751 -0.7612 0.4109 0.4491 0.8541 0.8640 1.1990 1.2154 1.2405 1.2422 3.3129 3.3330 3.9489 3.9545 8.1372 8.1435 8.6176 8.6320 k =-0.1122 0.0791 0.0000 ( 4951 PWs) bands (ev): -14.8566 -14.8563 -14.5432 -14.5429 -11.7188 -11.7186 -11.0299 -11.0299 -3.8419 -3.8337 -2.9021 -2.9014 -1.1900 -1.1756 -1.1535 -1.1173 -0.8864 -0.8514 -0.8069 -0.7928 0.4145 0.4554 0.8512 0.8612 1.1818 1.2000 1.2341 1.2354 3.3157 3.3373 3.9418 3.9479 8.2090 8.2157 8.6637 8.6793 k =-0.1224 0.0863 0.0000 ( 4951 PWs) bands (ev): -14.8513 -14.8510 -14.5395 -14.5392 -11.7146 -11.7143 -11.0302 -11.0302 -3.8390 -3.8301 -2.9077 -2.9069 -1.2015 -1.1854 -1.1694 -1.1273 -0.9300 -0.8901 -0.8398 -0.8257 0.4172 0.4607 0.8478 0.8577 1.1610 1.1805 1.2300 1.2313 3.3187 3.3415 3.9343 3.9407 8.2857 8.2929 8.7135 8.7303 k =-0.1327 0.0935 0.0000 ( 4941 PWs) bands (ev): -14.8456 -14.8453 -14.5355 -14.5352 -11.7100 -11.7098 -11.0306 -11.0305 -3.8359 -3.8262 -2.9136 -2.9127 -1.2140 -1.1960 -1.1871 -1.1381 -0.9754 -0.9299 -0.8735 -0.8597 0.4189 0.4649 0.8435 0.8531 1.1381 1.1590 1.2270 1.2283 3.3218 3.3458 3.9263 3.9331 8.3670 8.3746 8.7668 8.7847 k =-0.1429 0.1007 0.0000 ( 4934 PWs) bands (ev): -14.8395 -14.8392 -14.5313 -14.5310 -11.7051 -11.7049 -11.0310 -11.0309 -3.8325 -3.8222 -2.9198 -2.9189 -1.2279 -1.2092 -1.2053 -1.1497 -1.0218 -0.9700 -0.9077 -0.8945 0.4195 0.4678 0.8384 0.8474 1.1138 1.1362 1.2247 1.2257 3.3250 3.3500 3.9179 3.9250 8.4522 8.4601 8.8233 8.8422 k =-0.1531 0.1079 0.0000 ( 4934 PWs) bands (ev): -14.8331 -14.8328 -14.5269 -14.5266 -11.7000 -11.6998 -11.0313 -11.0313 -3.8289 -3.8179 -2.9264 -2.9255 -1.2437 -1.2315 -1.2182 -1.1624 -1.0682 -1.0095 -0.9420 -0.9298 0.4188 0.4695 0.8321 0.8402 1.0889 1.1127 1.2229 1.2234 3.3282 3.3540 3.9090 3.9164 8.5406 8.5488 8.8827 8.9024 k =-0.1633 0.1151 0.0000 ( 4938 PWs) bands (ev): -14.8265 -14.8261 -14.5222 -14.5219 -11.6947 -11.6944 -11.0318 -11.0317 -3.8250 -3.8134 -2.9333 -2.9323 -1.2625 -1.2584 -1.2311 -1.1769 -1.1124 -1.0474 -0.9761 -0.9652 0.4169 0.4697 0.8244 0.8311 1.0638 1.0890 1.2212 1.2214 3.3314 3.3579 3.8999 3.9075 8.6314 8.6397 8.9444 8.9649 k =-0.1735 0.1223 0.0000 ( 4938 PWs) bands (ev): -14.8195 -14.8191 -14.5174 -14.5170 -11.6891 -11.6888 -11.0322 -11.0321 -3.8210 -3.8086 -2.9404 -2.9393 -1.2898 -1.2860 -1.2448 -1.1950 -1.1505 -1.0827 -1.0097 -1.0006 0.4135 0.4686 0.8151 0.8198 1.0394 1.0655 1.2193 1.2203 3.3346 3.3616 3.8904 3.8983 8.7237 8.7320 9.0079 9.0291 k =-0.1837 0.1295 0.0000 ( 4942 PWs) bands (ev): -14.8123 -14.8119 -14.5124 -14.5120 -11.6833 -11.6830 -11.0326 -11.0325 -3.8167 -3.8037 -2.9478 -2.9466 -1.3259 -1.3169 -1.2597 -1.2188 -1.1775 -1.1145 -1.0425 -1.0355 0.4088 0.4660 0.8037 0.8057 1.0162 1.0428 1.2175 1.2194 3.3376 3.3650 3.8807 3.8887 8.8163 8.8243 9.0727 9.0944 k =-0.1939 0.1367 0.0000 ( 4936 PWs) bands (ev): -14.8048 -14.8044 -14.5072 -14.5068 -11.6773 -11.6770 -11.0331 -11.0330 -3.8122 -3.7986 -2.9553 -2.9541 -1.3667 -1.3564 -1.2759 -1.2445 -1.1958 -1.1425 -1.0741 -1.0696 0.4026 0.4620 0.7884 0.7899 0.9949 1.0214 1.2160 1.2187 3.3405 3.3681 3.8708 3.8789 8.9077 8.9152 9.1379 9.1600 k =-0.2041 0.1439 0.0000 ( 4932 PWs) bands (ev): -14.7971 -14.7967 -14.5019 -14.5015 -11.6712 -11.6709 -11.0335 -11.0335 -3.8075 -3.7934 -2.9630 -2.9617 -1.4114 -1.4030 -1.2937 -1.2684 -1.2105 -1.1668 -1.1043 -1.1026 0.3950 0.4566 0.7675 0.7734 0.9760 1.0017 1.2147 1.2182 3.3432 3.3710 3.8607 3.8689 8.9963 9.0029 9.2027 9.2250 k =-0.2143 0.1511 0.0000 ( 4936 PWs) bands (ev): -14.7893 -14.7889 -14.4965 -14.4961 -11.6650 -11.6646 -11.0340 -11.0339 -3.8027 -3.7880 -2.9708 -2.9695 -1.4594 -1.4542 -1.3133 -1.2908 -1.2236 -1.1879 -1.1340 -1.1327 0.3860 0.4499 0.7430 0.7541 0.9597 0.9840 1.2135 1.2180 3.3457 3.3734 3.8504 3.8588 9.0799 9.0852 9.2659 9.2883 k =-0.2245 0.1583 0.0000 ( 4926 PWs) bands (ev): -14.7813 -14.7809 -14.4910 -14.4906 -11.6586 -11.6583 -11.0345 -11.0344 -3.7976 -3.7824 -2.9787 -2.9774 -1.5098 -1.5081 -1.3349 -1.3131 -1.2357 -1.2061 -1.1636 -1.1592 0.3757 0.4419 0.7152 0.7319 0.9460 0.9686 1.2127 1.2179 3.3480 3.3755 3.8401 3.8485 9.1561 9.1598 9.3265 9.3487 k =-0.2347 0.1654 0.0000 ( 4916 PWs) bands (ev): -14.7733 -14.7728 -14.4854 -14.4850 -11.6522 -11.6518 -11.0350 -11.0349 -3.7924 -3.7767 -2.9867 -2.9853 -1.5633 -1.5618 -1.3582 -1.3360 -1.2469 -1.2220 -1.1909 -1.1837 0.3640 0.4327 0.6845 0.7071 0.9346 0.9553 1.2120 1.2181 3.3500 3.3773 3.8298 3.8381 9.2226 9.2244 9.3829 9.4048 k =-0.2449 0.1726 0.0000 ( 4916 PWs) bands (ev): -14.7651 -14.7647 -14.4798 -14.4794 -11.6457 -11.6453 -11.0355 -11.0354 -3.7870 -3.7708 -2.9947 -2.9933 -1.6191 -1.6148 -1.3832 -1.3602 -1.2574 -1.2359 -1.2158 -1.2062 0.3511 0.4223 0.6515 0.6801 0.9250 0.9439 1.2116 1.2184 3.3517 3.3786 3.8194 3.8277 9.2773 9.2775 9.4338 9.4550 k =-0.2551 0.1798 0.0000 ( 4912 PWs) bands (ev): -14.7569 -14.7565 -14.4741 -14.4737 -11.6391 -11.6388 -11.0359 -11.0359 -3.7815 -3.7649 -3.0027 -3.0013 -1.6750 -1.6683 -1.4094 -1.3857 -1.2670 -1.2484 -1.2384 -1.2267 0.3370 0.4109 0.6169 0.6513 0.9170 0.9343 1.2114 1.2189 3.3531 3.3796 3.8091 3.8173 9.3184 9.3197 9.4778 9.4982 k =-0.2653 0.1870 0.0000 ( 4924 PWs) bands (ev): -14.7487 -14.7483 -14.4685 -14.4681 -11.6326 -11.6323 -11.0364 -11.0364 -3.7758 -3.7588 -3.0107 -3.0092 -1.7307 -1.7220 -1.4363 -1.4123 -1.2758 -1.2604 -1.2587 -1.2448 0.3217 0.3984 0.5810 0.6213 0.9102 0.9261 1.2115 1.2196 3.3543 3.3801 3.7988 3.8070 9.3481 9.3503 9.5137 9.5330 k =-0.2755 0.1942 0.0000 ( 4936 PWs) bands (ev): -14.7405 -14.7401 -14.4629 -14.4625 -11.6261 -11.6258 -11.0369 -11.0368 -3.7700 -3.7527 -3.0186 -3.0171 -1.7858 -1.7754 -1.4637 -1.4396 -1.2840 -1.2768 -1.2732 -1.2594 0.3054 0.3850 0.5445 0.5905 0.9044 0.9191 1.2118 1.2204 3.3551 3.3803 3.7887 3.7968 9.3678 9.3705 9.5408 9.5588 k =-0.2857 0.2014 0.0000 ( 4932 PWs) bands (ev): -14.7324 -14.7320 -14.4573 -14.4569 -11.6197 -11.6193 -11.0374 -11.0373 -3.7640 -3.7465 -3.0264 -3.0249 -1.8401 -1.8282 -1.4912 -1.4674 -1.2957 -1.2891 -1.2877 -1.2698 0.2880 0.3705 0.5077 0.5593 0.8994 0.9131 1.2123 1.2213 3.3557 3.3801 3.7788 3.7867 9.3793 9.3821 9.5588 9.5753 k =-0.2959 0.2086 0.0000 ( 4946 PWs) bands (ev): -14.7244 -14.7240 -14.4518 -14.4514 -11.6133 -11.6130 -11.0379 -11.0378 -3.7579 -3.7402 -3.0341 -3.0325 -1.8934 -1.8803 -1.5184 -1.4952 -1.3108 -1.3027 -1.2957 -1.2777 0.2697 0.3550 0.4713 0.5281 0.8950 0.9079 1.2130 1.2223 3.3560 3.3796 3.7690 3.7767 9.3840 9.3867 9.5680 9.5832 k =-0.3061 0.2158 0.0000 ( 4936 PWs) bands (ev): -14.7165 -14.7161 -14.4464 -14.4460 -11.6070 -11.6067 -11.0384 -11.0383 -3.7518 -3.7339 -3.0416 -3.0400 -1.9454 -1.9314 -1.5452 -1.5227 -1.3254 -1.3173 -1.3010 -1.2840 0.2504 0.3381 0.4359 0.4974 0.8913 0.9033 1.2139 1.2234 3.3561 3.3788 3.7595 3.7670 9.3833 9.3858 9.5695 9.5832 k =-0.3163 0.2230 0.0000 ( 4932 PWs) bands (ev): -14.7088 -14.7083 -14.4411 -14.4408 -11.6009 -11.6006 -11.0388 -11.0387 -3.7456 -3.7276 -3.0489 -3.0473 -1.9960 -1.9812 -1.5712 -1.5497 -1.3391 -1.3314 -1.3053 -1.2892 0.2303 0.3194 0.4023 0.4673 0.8880 0.8993 1.2150 1.2247 3.3560 3.3777 3.7503 3.7576 9.3781 9.3803 9.5643 9.5767 k =-0.3265 0.2302 0.0000 ( 4928 PWs) bands (ev): -14.7012 -14.7008 -14.4360 -14.4356 -11.5949 -11.5946 -11.0392 -11.0392 -3.7393 -3.7214 -3.0560 -3.0544 -2.0449 -2.0297 -1.5965 -1.5759 -1.3519 -1.3447 -1.3087 -1.2934 0.2095 0.2981 0.3717 0.4383 0.8851 0.8958 1.2162 1.2259 3.3556 3.3764 3.7414 3.7484 9.3693 9.3711 9.5537 9.5649 k =-0.3367 0.2374 0.0000 ( 4930 PWs) bands (ev): -14.6939 -14.6935 -14.4310 -14.4306 -11.5891 -11.5889 -11.0397 -11.0396 -3.7329 -3.7152 -3.0628 -3.0613 -2.0921 -2.0765 -1.6208 -1.6012 -1.3640 -1.3573 -1.3114 -1.2967 0.1880 0.2736 0.3450 0.4105 0.8826 0.8926 1.2176 1.2273 3.3551 3.3748 3.7328 3.7395 9.3576 9.3592 9.5392 9.5493 k =-0.3469 0.2446 0.0000 ( 4942 PWs) bands (ev): -14.6868 -14.6865 -14.4262 -14.4258 -11.5836 -11.5833 -11.0401 -11.0400 -3.7266 -3.7090 -3.0694 -3.0679 -2.1374 -2.1216 -1.6440 -1.6255 -1.3753 -1.3692 -1.3133 -1.2992 0.1660 0.2459 0.3225 0.3842 0.8805 0.8899 1.2191 1.2286 3.3545 3.3731 3.7246 3.7310 9.3436 9.3449 9.5218 9.5309 k =-0.3571 0.2518 0.0000 ( 4942 PWs) bands (ev): -14.6801 -14.6797 -14.4215 -14.4212 -11.5782 -11.5780 -11.0405 -11.0404 -3.7202 -3.7030 -3.0756 -3.0742 -2.1805 -2.1647 -1.6660 -1.6486 -1.3860 -1.3804 -1.3145 -1.3011 0.1436 0.2162 0.3034 0.3595 0.8786 0.8875 1.2207 1.2300 3.3537 3.3712 3.7168 3.7229 9.3280 9.3291 9.5027 9.5108 k =-0.3673 0.2590 0.0000 ( 4934 PWs) bands (ev): -14.6736 -14.6733 -14.4172 -14.4169 -11.5731 -11.5729 -11.0408 -11.0408 -3.7139 -3.6972 -3.0815 -3.0801 -2.2214 -2.2058 -1.6867 -1.6705 -1.3959 -1.3909 -1.3150 -1.3023 0.1212 0.1858 0.2868 0.3365 0.8771 0.8853 1.2223 1.2313 3.3528 3.3692 3.7094 3.7152 9.3113 9.3121 9.4826 9.4899 k =-0.3776 0.2662 0.0000 ( 4936 PWs) bands (ev): -14.6675 -14.6672 -14.4130 -14.4127 -11.5683 -11.5681 -11.0412 -11.0411 -3.7077 -3.6915 -3.0871 -3.0858 -2.2599 -2.2446 -1.7061 -1.6911 -1.4051 -1.4006 -1.3150 -1.3029 0.0990 0.1556 0.2719 0.3152 0.8758 0.8834 1.2240 1.2326 3.3519 3.3671 3.7025 3.7079 9.2939 9.2945 9.4622 9.4687 k =-0.3878 0.2733 0.0000 ( 4924 PWs) bands (ev): -14.6618 -14.6615 -14.4091 -14.4089 -11.5638 -11.5636 -11.0415 -11.0415 -3.7016 -3.6861 -3.0923 -3.0911 -2.2959 -2.2811 -1.7240 -1.7102 -1.4136 -1.4096 -1.3144 -1.3031 0.0771 0.1263 0.2584 0.2957 0.8747 0.8818 1.2257 1.2338 3.3510 3.3649 3.6961 3.7011 9.2764 9.2768 9.4421 9.4480 k =-0.3980 0.2805 0.0000 ( 4924 PWs) bands (ev): -14.6565 -14.6562 -14.4055 -14.4053 -11.5596 -11.5594 -11.0418 -11.0418 -3.6957 -3.6810 -3.0972 -3.0959 -2.3292 -2.3151 -1.7406 -1.7280 -1.4214 -1.4179 -1.3134 -1.3029 0.0560 0.0984 0.2461 0.2780 0.8739 0.8803 1.2274 1.2350 3.3501 3.3628 3.6902 3.6948 9.2590 9.2592 9.4228 9.4279 k =-0.4082 0.2877 0.0000 ( 4924 PWs) bands (ev): -14.6516 -14.6513 -14.4022 -14.4020 -11.5558 -11.5556 -11.0421 -11.0421 -3.6900 -3.6763 -3.1016 -3.1004 -2.3596 -2.3464 -1.7556 -1.7442 -1.4285 -1.4254 -1.3120 -1.3024 0.0360 0.0721 0.2350 0.2619 0.8732 0.8790 1.2291 1.2361 3.3492 3.3607 3.6848 3.6890 9.2422 9.2423 9.4045 9.4090 k =-0.4184 0.2949 0.0000 ( 4932 PWs) bands (ev): -14.6471 -14.6469 -14.3992 -14.3990 -11.5523 -11.5521 -11.0424 -11.0423 -3.6846 -3.6719 -3.1056 -3.1045 -2.3872 -2.3750 -1.7690 -1.7589 -1.4349 -1.4322 -1.3104 -1.3017 0.0172 0.0478 0.2250 0.2476 0.8727 0.8779 1.2307 1.2370 3.3484 3.3587 3.6800 3.6837 9.2262 9.2262 9.3876 9.3915 k =-0.4286 0.3021 0.0000 ( 4934 PWs) bands (ev): -14.6432 -14.6430 -14.3965 -14.3964 -11.5492 -11.5490 -11.0426 -11.0425 -3.6795 -3.6681 -3.1091 -3.1082 -2.4117 -2.4006 -1.7809 -1.7720 -1.4405 -1.4382 -1.3086 -1.3008 0.0001 0.0256 0.2162 0.2349 0.8723 0.8769 1.2322 1.2379 3.3477 3.3567 3.6757 3.6790 9.2113 9.2114 9.3722 9.3757 k =-0.4388 0.3093 0.0000 ( 4930 PWs) bands (ev): -14.6397 -14.6395 -14.3942 -14.3940 -11.5464 -11.5463 -11.0428 -11.0427 -3.6748 -3.6647 -3.1122 -3.1114 -2.4331 -2.4233 -1.7912 -1.7836 -1.4454 -1.4434 -1.3067 -1.2999 -0.0151 0.0059 0.2086 0.2239 0.8721 0.8760 1.2336 1.2386 3.3472 3.3549 3.6720 3.6749 9.1980 9.1980 9.3587 9.3616 k =-0.4490 0.3165 0.0000 ( 4926 PWs) bands (ev): -14.6367 -14.6366 -14.3921 -14.3920 -11.5441 -11.5440 -11.0429 -11.0429 -3.6705 -3.6619 -3.1148 -3.1141 -2.4512 -2.4428 -1.7998 -1.7935 -1.4495 -1.4479 -1.3048 -1.2991 -0.0282 -0.0114 0.2022 0.2144 0.8720 0.8752 1.2349 1.2391 3.3468 3.3532 3.6689 3.6713 9.1863 9.1864 9.3471 9.3495 k =-0.4592 0.3237 0.0000 ( 4920 PWs) bands (ev): -14.6342 -14.6341 -14.3905 -14.3904 -11.5422 -11.5421 -11.0431 -11.0431 -3.6667 -3.6597 -3.1170 -3.1164 -2.4660 -2.4591 -1.8068 -1.8017 -1.4528 -1.4516 -1.3030 -1.2984 -0.0390 -0.0259 0.1971 0.2066 0.8720 0.8746 1.2361 1.2395 3.3465 3.3517 3.6663 3.6683 9.1764 9.1766 9.3375 9.3394 k =-0.4694 0.3309 0.0000 ( 4916 PWs) bands (ev): -14.6323 -14.6322 -14.3892 -14.3891 -11.5407 -11.5406 -11.0432 -11.0432 -3.6635 -3.6582 -3.1186 -3.1182 -2.4773 -2.4721 -1.8121 -1.8083 -1.4554 -1.4545 -1.3014 -1.2979 -0.0473 -0.0377 0.1933 0.2002 0.8720 0.8740 1.2372 1.2397 3.3465 3.3503 3.6644 3.6659 9.1687 9.1688 9.3300 9.3314 k =-0.4796 0.3381 0.0000 ( 4920 PWs) bands (ev): -14.6309 -14.6309 -14.3882 -14.3882 -11.5396 -11.5395 -11.0433 -11.0432 -3.6609 -3.6573 -3.1198 -3.1195 -2.4852 -2.4817 -1.8157 -1.8132 -1.4572 -1.4566 -1.3001 -1.2977 -0.0529 -0.0466 0.1909 0.1954 0.8722 0.8735 1.2380 1.2397 3.3466 3.3492 3.6631 3.6641 9.1630 9.1631 9.3247 9.3256 k =-0.4898 0.3453 0.0000 ( 4916 PWs) bands (ev): -14.6301 -14.6301 -14.3877 -14.3876 -11.5389 -11.5389 -11.0433 -11.0433 -3.6590 -3.6572 -3.1205 -3.1203 -2.4896 -2.4878 -1.8176 -1.8163 -1.4582 -1.4579 -1.2990 -1.2978 -0.0556 -0.0525 0.1899 0.1921 0.8724 0.8731 1.2387 1.2396 3.3469 3.3482 3.6624 3.6629 9.1596 9.1597 9.3215 9.3220 k =-0.5000 0.3525 0.0000 ( 4912 PWs) bands (ev): -14.6298 -14.6298 -14.3875 -14.3875 -11.5387 -11.5387 -11.0433 -11.0433 -3.6577 -3.6577 -3.1206 -3.1206 -2.4905 -2.4905 -1.8178 -1.8178 -1.4585 -1.4585 -1.2982 -1.2982 -0.0556 -0.0556 0.1903 0.1903 0.8727 0.8727 1.2392 1.2392 3.3475 3.3475 3.6624 3.6624 9.1585 9.1585 9.3207 9.3207 k =-0.5000 0.3525 0.0000 ( 4912 PWs) bands (ev): -14.6298 -14.6298 -14.3875 -14.3875 -11.5387 -11.5387 -11.0433 -11.0433 -3.6577 -3.6577 -3.1206 -3.1206 -2.4905 -2.4905 -1.8178 -1.8178 -1.4585 -1.4585 -1.2982 -1.2982 -0.0556 -0.0556 0.1903 0.1903 0.8727 0.8727 1.2392 1.2392 3.3475 3.3475 3.6624 3.6624 9.1585 9.1585 9.3207 9.3207 k =-0.4930 0.3624-0.0000 ( 4924 PWs) bands (ev): -14.6297 -14.6297 -14.3876 -14.3876 -11.5386 -11.5386 -11.0438 -11.0438 -3.6592 -3.6566 -3.1226 -3.1198 -2.4897 -2.4897 -1.8173 -1.8173 -1.4604 -1.4587 -1.2996 -1.2980 -0.0554 -0.0543 0.1892 0.1941 0.8707 0.8761 1.2390 1.2395 3.3446 3.3501 3.6599 3.6648 9.1529 9.1540 9.3305 9.3322 k =-0.4860 0.3723-0.0000 ( 4932 PWs) bands (ev): -14.6293 -14.6293 -14.3880 -14.3879 -11.5383 -11.5383 -11.0451 -11.0451 -3.6611 -3.6559 -3.1257 -3.1201 -2.4875 -2.4874 -1.8158 -1.8157 -1.4644 -1.4611 -1.3020 -1.2989 -0.0539 -0.0518 0.1909 0.2008 0.8701 0.8809 1.2390 1.2399 3.3416 3.3526 3.6575 3.6671 9.1408 9.1425 9.3586 9.3616 k =-0.4790 0.3822-0.0000 ( 4936 PWs) bands (ev): -14.6287 -14.6287 -14.3886 -14.3885 -11.5378 -11.5378 -11.0474 -11.0473 -3.6632 -3.6555 -3.1298 -3.1215 -2.4837 -2.4836 -1.8132 -1.8131 -1.4704 -1.4654 -1.3055 -1.3009 -0.0511 -0.0480 0.1953 0.2101 0.8708 0.8870 1.2390 1.2404 3.3385 3.3550 3.6552 3.6695 9.1279 9.1298 9.3991 9.4032 k =-0.4721 0.3921-0.0000 ( 4924 PWs) bands (ev): -14.6278 -14.6278 -14.3894 -14.3893 -11.5371 -11.5371 -11.0505 -11.0504 -3.6657 -3.6555 -3.1352 -3.1240 -2.4785 -2.4782 -1.8095 -1.8095 -1.4782 -1.4715 -1.3100 -1.3038 -0.0470 -0.0429 0.2022 0.2218 0.8727 0.8943 1.2391 1.2410 3.3354 3.3573 3.6530 3.6720 9.1175 9.1194 9.4481 9.4535 k =-0.4651 0.4020-0.0000 ( 4920 PWs) bands (ev): -14.6267 -14.6267 -14.3905 -14.3904 -11.5363 -11.5362 -11.0545 -11.0544 -3.6685 -3.6558 -3.1416 -3.1277 -2.4717 -2.4714 -1.8049 -1.8049 -1.4875 -1.4790 -1.3154 -1.3077 -0.0415 -0.0367 0.2113 0.2358 0.8756 0.9027 1.2392 1.2417 3.3325 3.3596 3.6510 3.6745 9.1112 9.1129 9.5030 9.5105 k =-0.4581 0.4119-0.0000 ( 4920 PWs) bands (ev): -14.6254 -14.6253 -14.3918 -14.3917 -11.5352 -11.5352 -11.0594 -11.0592 -3.6716 -3.6565 -3.1493 -3.1327 -2.4634 -2.4631 -1.7993 -1.7993 -1.4979 -1.4876 -1.3216 -1.3124 -0.0349 -0.0294 0.2224 0.2517 0.8793 0.9119 1.2395 1.2425 3.3299 3.3622 3.6493 3.6773 9.1098 9.1112 9.5616 9.5726 k =-0.4511 0.4219-0.0000 ( 4924 PWs) bands (ev): -14.6239 -14.6238 -14.3933 -14.3932 -11.5339 -11.5339 -11.0650 -11.0648 -3.6749 -3.6575 -3.1581 -3.1388 -2.4536 -2.4533 -1.7927 -1.7927 -1.5091 -1.4970 -1.3285 -1.3179 -0.0272 -0.0211 0.2351 0.2692 0.8835 0.9217 1.2398 1.2434 3.3279 3.3651 3.6481 3.6805 9.1137 9.1148 9.6210 9.6369 k =-0.4441 0.4318-0.0000 ( 4914 PWs) bands (ev): -14.6221 -14.6220 -14.3951 -14.3950 -11.5325 -11.5324 -11.0714 -11.0712 -3.6784 -3.6587 -3.1681 -3.1462 -2.4424 -2.4420 -1.7853 -1.7852 -1.5207 -1.5068 -1.3360 -1.3239 -0.0183 -0.0117 0.2492 0.2880 0.8882 0.9319 1.2403 1.2443 3.3266 3.3686 3.6474 3.6840 9.1232 9.1238 9.6794 9.6964 k =-0.4371 0.4417-0.0000 ( 4920 PWs) bands (ev): -14.6202 -14.6201 -14.3972 -14.3970 -11.5308 -11.5308 -11.0786 -11.0784 -3.6820 -3.6602 -3.1793 -3.1548 -2.4297 -2.4292 -1.7771 -1.7769 -1.5322 -1.5165 -1.3440 -1.3305 -0.0083 -0.0014 0.2641 0.3076 0.8929 0.9421 1.2407 1.2452 3.3262 3.3728 3.6475 3.6881 9.1381 9.1383 9.7377 9.7522 k =-0.4301 0.4516-0.0000 ( 4918 PWs) bands (ev): -14.6181 -14.6180 -14.3995 -14.3994 -11.5290 -11.5289 -11.0865 -11.0862 -3.6857 -3.6619 -3.1917 -3.1647 -2.4155 -2.4150 -1.7681 -1.7677 -1.5433 -1.5258 -1.3523 -1.3374 0.0026 0.0098 0.2796 0.3278 0.8975 0.9522 1.2412 1.2462 3.3270 3.3779 3.6484 3.6928 9.1583 9.1585 9.7979 9.8106 k =-0.4231 0.4615-0.0000 ( 4922 PWs) bands (ev): -14.6158 -14.6157 -14.4021 -14.4019 -11.5270 -11.5269 -11.0951 -11.0948 -3.6895 -3.6638 -3.2053 -3.1759 -2.3999 -2.3994 -1.7585 -1.7578 -1.5535 -1.5344 -1.3608 -1.3445 0.0145 0.0220 0.2952 0.3482 0.9017 0.9619 1.2418 1.2471 3.3292 3.3841 3.6503 3.6983 9.1836 9.1843 9.8612 9.8729 k =-0.4162 0.4714-0.0000 ( 4918 PWs) bands (ev): -14.6134 -14.6133 -14.4050 -14.4048 -11.5248 -11.5247 -11.1042 -11.1039 -3.6934 -3.6659 -3.2199 -3.1884 -2.3829 -2.3823 -1.7483 -1.7472 -1.5625 -1.5418 -1.3693 -1.3518 0.0274 0.0350 0.3108 0.3684 0.9054 0.9709 1.2423 1.2481 3.3329 3.3915 3.6533 3.7046 9.2142 9.2155 9.9279 9.9392 k =-0.4092 0.4813-0.0000 ( 4912 PWs) bands (ev): -14.6109 -14.6107 -14.4081 -14.4079 -11.5224 -11.5223 -11.1140 -11.1137 -3.6971 -3.6681 -3.2356 -3.2020 -2.3644 -2.3639 -1.7378 -1.7362 -1.5699 -1.5478 -1.3779 -1.3590 0.0412 0.0489 0.3260 0.3883 0.9083 0.9790 1.2429 1.2489 3.3383 3.4002 3.6575 3.7118 9.2499 9.2518 9.9979 10.0093 k =-0.4022 0.4912-0.0000 ( 4900 PWs) bands (ev): -14.6083 -14.6081 -14.4115 -14.4112 -11.5199 -11.5198 -11.1243 -11.1239 -3.7008 -3.6703 -3.2522 -3.2168 -2.3446 -2.3441 -1.7271 -1.7247 -1.5753 -1.5521 -1.3863 -1.3662 0.0559 0.0637 0.3406 0.4075 0.9104 0.9860 1.2435 1.2497 3.3455 3.4103 3.6629 3.7200 9.2905 9.2930 10.0707 10.0827 k =-0.3952 0.5011-0.0000 ( 4906 PWs) bands (ev): -14.6056 -14.6054 -14.4152 -14.4149 -11.5172 -11.5171 -11.1350 -11.1346 -3.7044 -3.6727 -3.2697 -3.2327 -2.3235 -2.3229 -1.7165 -1.7130 -1.5783 -1.5543 -1.3945 -1.3732 0.0714 0.0793 0.3545 0.4258 0.9116 0.9917 1.2440 1.2503 3.3547 3.4218 3.6697 3.7291 9.3356 9.3388 10.1444 10.1577 k =-0.3882 0.5111-0.0000 ( 4912 PWs) bands (ev): -14.6028 -14.6027 -14.4191 -14.4188 -11.5144 -11.5143 -11.1461 -11.1457 -3.7077 -3.6751 -3.2878 -3.2495 -2.3010 -2.3004 -1.7063 -1.7013 -1.5787 -1.5543 -1.4024 -1.3799 0.0877 0.0956 0.3674 0.4431 0.9117 0.9961 1.2446 1.2508 3.3657 3.4347 3.6778 3.7391 9.3851 9.3889 10.1867 10.1895 k =-0.3812 0.5210-0.0000 ( 4920 PWs) bands (ev): -14.6001 -14.5999 -14.4233 -14.4230 -11.5114 -11.5113 -11.1576 -11.1572 -3.7108 -3.6775 -3.3064 -3.2672 -2.2772 -2.2766 -1.6965 -1.6897 -1.5762 -1.5519 -1.4100 -1.3862 0.1049 0.1128 0.3794 0.4592 0.9108 0.9992 1.2451 1.2512 3.3785 3.4488 3.6873 3.7501 9.4385 9.4430 10.1833 10.1838 k =-0.3742 0.5309-0.0000 ( 4910 PWs) bands (ev): -14.5974 -14.5972 -14.4278 -14.4275 -11.5083 -11.5082 -11.1692 -11.1689 -3.7137 -3.6801 -3.3252 -3.2855 -2.2521 -2.2516 -1.6874 -1.6784 -1.5708 -1.5468 -1.4171 -1.3921 0.1228 0.1307 0.3905 0.4742 0.9090 1.0008 1.2456 1.2515 3.3932 3.4641 3.6982 3.7619 9.4953 9.5005 10.1752 10.1753 k =-0.3742 0.5309-0.0000 ( 4910 PWs) bands (ev): -14.5974 -14.5972 -14.4278 -14.4275 -11.5083 -11.5082 -11.1692 -11.1689 -3.7137 -3.6801 -3.3252 -3.2855 -2.2521 -2.2516 -1.6874 -1.6784 -1.5708 -1.5468 -1.4171 -1.3921 0.1228 0.1307 0.3905 0.4742 0.9090 1.0008 1.2456 1.2515 3.3932 3.4641 3.6982 3.7619 9.4953 9.5005 10.1752 10.1753 k =-0.3742 0.5309 0.0124 ( 4909 PWs) bands (ev): -14.5971 -14.5969 -14.4281 -14.4278 -11.5077 -11.5076 -11.1698 -11.1694 -3.7129 -3.6794 -3.3254 -3.2858 -2.2514 -2.2509 -1.6892 -1.6804 -1.5728 -1.5495 -1.4152 -1.3910 0.1250 0.1329 0.3910 0.4745 0.9095 1.0009 1.2441 1.2500 3.3937 3.4643 3.6977 3.7613 9.4984 9.5036 10.1768 10.1769 k =-0.3742 0.5309 0.0249 ( 4905 PWs) bands (ev): -14.5963 -14.5961 -14.4290 -14.4287 -11.5059 -11.5058 -11.1715 -11.1711 -3.7105 -3.6773 -3.3258 -3.2868 -2.2491 -2.2486 -1.6945 -1.6863 -1.5786 -1.5569 -1.4101 -1.3880 0.1316 0.1396 0.3929 0.4753 0.9112 1.0011 1.2396 1.2457 3.3953 3.4649 3.6963 3.7595 9.5075 9.5128 10.1814 10.1815 k =-0.3742 0.5309 0.0373 ( 4899 PWs) bands (ev): -14.5950 -14.5948 -14.4306 -14.4303 -11.5030 -11.5029 -11.1744 -11.1740 -3.7065 -3.6739 -3.3266 -3.2884 -2.2453 -2.2449 -1.7029 -1.6955 -1.5875 -1.5678 -1.4036 -1.3839 0.1424 0.1505 0.3961 0.4769 0.9137 1.0013 1.2323 1.2386 3.3979 3.4660 3.6939 3.7565 9.5225 9.5280 10.1890 10.1893 k =-0.3742 0.5309 0.0497 ( 4914 PWs) bands (ev): -14.5931 -14.5930 -14.4328 -14.4325 -11.4989 -11.4988 -11.1783 -11.1779 -3.7009 -3.6691 -3.3279 -3.2908 -2.2401 -2.2397 -1.7136 -1.7075 -1.5988 -1.5809 -1.3971 -1.3800 0.1574 0.1655 0.4011 0.4798 0.9165 1.0011 1.2221 1.2286 3.4015 3.4675 3.6907 3.7523 9.5432 9.5490 10.1996 10.1999 k =-0.3742 0.5309 0.0622 ( 4912 PWs) bands (ev): -14.5907 -14.5906 -14.4355 -14.4352 -11.4937 -11.4936 -11.1833 -11.1830 -3.6938 -3.6629 -3.3297 -3.2941 -2.2333 -2.2330 -1.7262 -1.7215 -1.6119 -1.5953 -1.3920 -1.3773 0.1761 0.1844 0.4082 0.4844 0.9191 1.0001 1.2091 1.2160 3.4063 3.4695 3.6865 3.7470 9.5694 9.5755 10.2125 10.2134 k =-0.3742 0.5309 0.0746 ( 4910 PWs) bands (ev): -14.5879 -14.5877 -14.4389 -14.4386 -11.4875 -11.4874 -11.1894 -11.1891 -3.6852 -3.6555 -3.3322 -3.2983 -2.2251 -2.2248 -1.7399 -1.7368 -1.6259 -1.6103 -1.3894 -1.3766 0.1984 0.2069 0.4176 0.4912 0.9210 0.9981 1.1935 1.2009 3.4121 3.4721 3.6815 3.7405 9.6007 9.6072 10.2236 10.2279 k =-0.3742 0.5309 0.0870 ( 4911 PWs) bands (ev): -14.5845 -14.5844 -14.4427 -14.4425 -11.4802 -11.4801 -11.1965 -11.1962 -3.6751 -3.6467 -3.3356 -3.3037 -2.2155 -2.2152 -1.7543 -1.7530 -1.6403 -1.6253 -1.3897 -1.3786 0.2239 0.2326 0.4296 0.5005 0.9215 0.9945 1.1753 1.1833 3.4191 3.4752 3.6757 3.7330 9.6366 9.6436 10.2110 10.2215 k =-0.3742 0.5309 0.0995 ( 4915 PWs) bands (ev): -14.5807 -14.5806 -14.4471 -14.4468 -11.4719 -11.4718 -11.2045 -11.2042 -3.6636 -3.6367 -3.3400 -3.3104 -2.2044 -2.2042 -1.7697 -1.7694 -1.6540 -1.6397 -1.3934 -1.3837 0.2523 0.2611 0.4445 0.5125 0.9202 0.9890 1.1549 1.1635 3.4272 3.4790 3.6692 3.7243 9.6765 9.6840 10.1919 10.2030 k =-0.3742 0.5309 0.1119 ( 4909 PWs) bands (ev): -14.5765 -14.5764 -14.4519 -14.4517 -11.4627 -11.4626 -11.2135 -11.2132 -3.6508 -3.6255 -3.3456 -3.3184 -2.1919 -2.1918 -1.7870 -1.7853 -1.6662 -1.6525 -1.4006 -1.3920 0.2832 0.2921 0.4622 0.5274 0.9167 0.9812 1.1323 1.1417 3.4364 3.4835 3.6620 3.7147 9.7197 9.7277 10.1761 10.1878 k =-0.3742 0.5309 0.1244 ( 4908 PWs) bands (ev): -14.5718 -14.5717 -14.4572 -14.4569 -11.4527 -11.4526 -11.2233 -11.2230 -3.6366 -3.6132 -3.3524 -3.3278 -2.1781 -2.1781 -1.8049 -1.8022 -1.6758 -1.6630 -1.4112 -1.4037 0.3162 0.3252 0.4826 0.5450 0.9106 0.9710 1.1079 1.1180 3.4467 3.4886 3.6541 3.7041 9.7653 9.7739 10.1643 10.1769 k =-0.3742 0.5309 0.1368 ( 4914 PWs) bands (ev): -14.5667 -14.5666 -14.4628 -14.4626 -11.4418 -11.4418 -11.2339 -11.2336 -3.6213 -3.5998 -3.3605 -3.3387 -2.1630 -2.1630 -1.8238 -1.8205 -1.6820 -1.6704 -1.4251 -1.4184 0.3509 0.3600 0.5053 0.5651 0.9019 0.9582 1.0819 1.0928 3.4580 3.4946 3.6456 3.6925 9.8124 9.8216 10.1564 10.1701 k =-0.3742 0.5309 0.1492 ( 4919 PWs) bands (ev): -14.5613 -14.5612 -14.4688 -14.4686 -11.4303 -11.4303 -11.2451 -11.2449 -3.6049 -3.5855 -3.3700 -3.3511 -2.1467 -2.1467 -1.8437 -1.8404 -1.6841 -1.6741 -1.4419 -1.4359 0.3870 0.3960 0.5300 0.5869 0.8905 0.9429 1.0546 1.0663 3.4704 3.5012 3.6366 3.6800 9.8598 9.8696 10.1519 10.1667 k =-0.3742 0.5309 0.1617 ( 4917 PWs) bands (ev): -14.5555 -14.5555 -14.4750 -14.4749 -11.4182 -11.4181 -11.2571 -11.2569 -3.5875 -3.5703 -3.3809 -3.3650 -2.1291 -2.1291 -1.8648 -1.8616 -1.6821 -1.6737 -1.4611 -1.4559 0.4239 0.4328 0.5558 0.6098 0.8770 0.9255 1.0263 1.0387 3.4836 3.5086 3.6271 3.6668 9.9063 9.9167 10.1500 10.1659 k =-0.3742 0.5309 0.1741 ( 4919 PWs) bands (ev): -14.5495 -14.5494 -14.4816 -14.4814 -11.4055 -11.4055 -11.2695 -11.2694 -3.5693 -3.5544 -3.3931 -3.3802 -2.1104 -2.1104 -1.8868 -1.8841 -1.6759 -1.6693 -1.4823 -1.4777 0.4614 0.4699 0.5816 0.6322 0.8624 0.9068 0.9975 1.0104 3.4977 3.5166 3.6172 3.6528 9.9507 9.9617 10.1495 10.1662 k =-0.3742 0.5309 0.1865 ( 4918 PWs) bands (ev): -14.5431 -14.5431 -14.4883 -14.4881 -11.3924 -11.3924 -11.2825 -11.2823 -3.5504 -3.5379 -3.4065 -3.3966 -2.0907 -2.0906 -1.9096 -1.9073 -1.6658 -1.6609 -1.5047 -1.5008 0.4988 0.5066 0.6057 0.6517 0.8489 0.8880 0.9686 0.9815 3.5124 3.5253 3.6070 3.6382 9.9919 10.0035 10.1486 10.1660 k =-0.3742 0.5309 0.1990 ( 4914 PWs) bands (ev): -14.5366 -14.5366 -14.4951 -14.4950 -11.3789 -11.3789 -11.2958 -11.2957 -3.5309 -3.5209 -3.4210 -3.4141 -2.0700 -2.0698 -1.9329 -1.9311 -1.6523 -1.6490 -1.5279 -1.5247 0.5356 0.5422 0.6256 0.6645 0.8400 0.8717 0.9401 0.9525 3.5277 3.5345 3.5965 3.6230 10.0291 10.0415 10.1458 10.1634 k =-0.3742 0.5309 0.2114 ( 4917 PWs) bands (ev): -14.5299 -14.5299 -14.5021 -14.5020 -11.3652 -11.3651 -11.3095 -11.3094 -3.5111 -3.5038 -3.4365 -3.4326 -2.0484 -2.0481 -1.9565 -1.9550 -1.6357 -1.6338 -1.5513 -1.5489 0.5711 0.5753 0.6377 0.6661 0.8403 0.8613 0.9131 0.9238 3.5434 3.5443 3.5860 3.6074 10.0617 10.0750 10.1393 10.1565 k =-0.3742 0.5309 0.2238 ( 4916 PWs) bands (ev): -14.5230 -14.5230 -14.5091 -14.5090 -11.3513 -11.3512 -11.3233 -11.3232 -3.4912 -3.4865 -3.4527 -3.4517 -2.0262 -2.0256 -1.9800 -1.9789 -1.6165 -1.6159 -1.5741 -1.5726 0.6040 0.6043 0.6383 0.6547 0.8516 0.8605 0.8891 0.8963 3.5544 3.5594 3.5753 3.5916 10.0892 10.1036 10.1280 10.1445 k =-0.3742 0.5309 0.2363 ( 4916 PWs) bands (ev): -14.5161 -14.5161 -14.5160 -14.5160 -11.3373 -11.3373 -11.3372 -11.3372 -3.4713 -3.4713 -3.4694 -3.4694 -2.0033 -2.0033 -2.0025 -2.0025 -1.5959 -1.5959 -1.5953 -1.5953 0.6264 0.6264 0.6328 0.6328 0.8705 0.8705 0.8714 0.8714 3.5648 3.5648 3.5755 3.5755 10.1114 10.1114 10.1268 10.1268 k =-0.3742 0.5309 0.2363 ( 4916 PWs) bands (ev): -14.5161 -14.5161 -14.5160 -14.5160 -11.3373 -11.3373 -11.3372 -11.3372 -3.4713 -3.4713 -3.4694 -3.4694 -2.0033 -2.0033 -2.0025 -2.0025 -1.5959 -1.5959 -1.5953 -1.5953 0.6264 0.6264 0.6328 0.6328 0.8705 0.8705 0.8714 0.8714 3.5648 3.5648 3.5755 3.5755 10.1114 10.1114 10.1268 10.1268 k =-0.3812 0.5210 0.2363 ( 4920 PWs) bands (ev): -14.5155 -14.5155 -14.5155 -14.5155 -11.3327 -11.3327 -11.3326 -11.3326 -3.4696 -3.4696 -3.4675 -3.4675 -2.0247 -2.0247 -2.0239 -2.0239 -1.5684 -1.5684 -1.5676 -1.5676 0.6082 0.6082 0.6149 0.6149 0.8495 0.8495 0.8501 0.8501 3.5553 3.5553 3.5658 3.5658 10.0631 10.0631 10.0784 10.0784 k =-0.3882 0.5111 0.2363 ( 4910 PWs) bands (ev): -14.5151 -14.5151 -14.5151 -14.5151 -11.3282 -11.3282 -11.3281 -11.3281 -3.4677 -3.4677 -3.4654 -3.4654 -2.0453 -2.0453 -2.0445 -2.0445 -1.5403 -1.5403 -1.5393 -1.5393 0.5893 0.5893 0.5962 0.5962 0.8300 0.8300 0.8302 0.8302 3.5450 3.5450 3.5552 3.5552 10.0188 10.0188 10.0340 10.0340 k =-0.3952 0.5011 0.2363 ( 4922 PWs) bands (ev): -14.5149 -14.5149 -14.5148 -14.5148 -11.3238 -11.3238 -11.3237 -11.3237 -3.4656 -3.4656 -3.4632 -3.4632 -2.0650 -2.0650 -2.0643 -2.0643 -1.5119 -1.5119 -1.5108 -1.5108 0.5698 0.5698 0.5769 0.5769 0.8119 0.8119 0.8120 0.8120 3.5340 3.5340 3.5440 3.5440 9.9784 9.9784 9.9935 9.9935 k =-0.4022 0.4912 0.2363 ( 4930 PWs) bands (ev): -14.5147 -14.5147 -14.5147 -14.5147 -11.3195 -11.3195 -11.3195 -11.3195 -3.4634 -3.4634 -3.4609 -3.4609 -2.0837 -2.0837 -2.0830 -2.0830 -1.4836 -1.4836 -1.4823 -1.4823 0.5498 0.5498 0.5570 0.5570 0.7952 0.7952 0.7956 0.7956 3.5224 3.5224 3.5321 3.5321 9.9420 9.9420 9.9568 9.9568 k =-0.4092 0.4813 0.2363 ( 4924 PWs) bands (ev): -14.5146 -14.5146 -14.5146 -14.5146 -11.3154 -11.3154 -11.3154 -11.3154 -3.4611 -3.4611 -3.4586 -3.4586 -2.1013 -2.1013 -2.1006 -2.1006 -1.4555 -1.4555 -1.4541 -1.4541 0.5297 0.5297 0.5369 0.5369 0.7802 0.7802 0.7808 0.7808 3.5105 3.5105 3.5197 3.5197 9.9094 9.9094 9.9239 9.9239 k =-0.4162 0.4714 0.2363 ( 4924 PWs) bands (ev): -14.5147 -14.5147 -14.5146 -14.5146 -11.3115 -11.3115 -11.3115 -11.3115 -3.4587 -3.4587 -3.4562 -3.4562 -2.1178 -2.1178 -2.1172 -2.1172 -1.4281 -1.4281 -1.4267 -1.4267 0.5096 0.5096 0.5167 0.5167 0.7667 0.7667 0.7675 0.7675 3.4983 3.4983 3.5071 3.5071 9.8804 9.8804 9.8946 9.8946 k =-0.4231 0.4615 0.2363 ( 4920 PWs) bands (ev): -14.5147 -14.5147 -14.5147 -14.5147 -11.3078 -11.3078 -11.3078 -11.3078 -3.4563 -3.4563 -3.4538 -3.4538 -2.1331 -2.1331 -2.1325 -2.1325 -1.4016 -1.4016 -1.4002 -1.4002 0.4899 0.4899 0.4968 0.4968 0.7548 0.7548 0.7556 0.7556 3.4860 3.4860 3.4943 3.4943 9.8549 9.8549 9.8685 9.8685 k =-0.4301 0.4516 0.2363 ( 4924 PWs) bands (ev): -14.5149 -14.5149 -14.5149 -14.5149 -11.3044 -11.3044 -11.3043 -11.3043 -3.4539 -3.4539 -3.4514 -3.4514 -2.1471 -2.1471 -2.1466 -2.1466 -1.3762 -1.3762 -1.3749 -1.3749 0.4709 0.4709 0.4775 0.4775 0.7442 0.7442 0.7451 0.7451 3.4739 3.4739 3.4816 3.4816 9.8326 9.8326 9.8456 9.8456 k =-0.4371 0.4417 0.2363 ( 4926 PWs) bands (ev): -14.5150 -14.5150 -14.5150 -14.5150 -11.3012 -11.3012 -11.3011 -11.3011 -3.4515 -3.4515 -3.4492 -3.4492 -2.1600 -2.1600 -2.1595 -2.1595 -1.3523 -1.3523 -1.3510 -1.3510 0.4528 0.4528 0.4589 0.4589 0.7349 0.7349 0.7358 0.7358 3.4621 3.4621 3.4693 3.4693 9.8133 9.8133 9.8256 9.8256 k =-0.4441 0.4318 0.2363 ( 4914 PWs) bands (ev): -14.5152 -14.5152 -14.5152 -14.5152 -11.2982 -11.2982 -11.2982 -11.2982 -3.4492 -3.4492 -3.4470 -3.4470 -2.1715 -2.1715 -2.1710 -2.1710 -1.3301 -1.3301 -1.3289 -1.3289 0.4359 0.4359 0.4416 0.4416 0.7269 0.7269 0.7278 0.7278 3.4509 3.4509 3.4574 3.4574 9.7969 9.7969 9.8083 9.8083 k =-0.4511 0.4219 0.2363 ( 4906 PWs) bands (ev): -14.5154 -14.5154 -14.5154 -14.5154 -11.2956 -11.2956 -11.2956 -11.2956 -3.4470 -3.4470 -3.4450 -3.4450 -2.1817 -2.1817 -2.1813 -2.1813 -1.3099 -1.3099 -1.3088 -1.3088 0.4204 0.4204 0.4255 0.4255 0.7200 0.7200 0.7208 0.7208 3.4405 3.4405 3.4463 3.4463 9.7831 9.7831 9.7935 9.7935 k =-0.4581 0.4119 0.2363 ( 4914 PWs) bands (ev): -14.5156 -14.5156 -14.5156 -14.5156 -11.2933 -11.2933 -11.2933 -11.2933 -3.4450 -3.4450 -3.4432 -3.4432 -2.1906 -2.1906 -2.1902 -2.1902 -1.2918 -1.2918 -1.2908 -1.2908 0.4066 0.4066 0.4111 0.4111 0.7141 0.7141 0.7148 0.7148 3.4311 3.4311 3.4362 3.4362 9.7716 9.7716 9.7809 9.7809 k =-0.4651 0.4020 0.2363 ( 4910 PWs) bands (ev): -14.5157 -14.5157 -14.5157 -14.5157 -11.2913 -11.2913 -11.2913 -11.2913 -3.4432 -3.4432 -3.4417 -3.4417 -2.1981 -2.1981 -2.1978 -2.1978 -1.2761 -1.2761 -1.2753 -1.2753 0.3946 0.3946 0.3985 0.3985 0.7092 0.7092 0.7099 0.7099 3.4228 3.4228 3.4271 3.4271 9.7624 9.7624 9.7703 9.7703 k =-0.4721 0.3921 0.2363 ( 4914 PWs) bands (ev): -14.5159 -14.5159 -14.5159 -14.5159 -11.2897 -11.2897 -11.2896 -11.2896 -3.4416 -3.4416 -3.4404 -3.4404 -2.2043 -2.2043 -2.2041 -2.2041 -1.2630 -1.2630 -1.2623 -1.2623 0.3847 0.3847 0.3878 0.3878 0.7053 0.7053 0.7058 0.7058 3.4159 3.4159 3.4194 3.4194 9.7553 9.7553 9.7618 9.7618 k =-0.4790 0.3822 0.2363 ( 4918 PWs) bands (ev): -14.5160 -14.5160 -14.5160 -14.5160 -11.2884 -11.2884 -11.2884 -11.2884 -3.4403 -3.4403 -3.4394 -3.4394 -2.2091 -2.2091 -2.2089 -2.2089 -1.2526 -1.2526 -1.2521 -1.2521 0.3769 0.3769 0.3793 0.3793 0.7023 0.7023 0.7027 0.7027 3.4105 3.4105 3.4131 3.4131 9.7500 9.7500 9.7550 9.7550 k =-0.4860 0.3723 0.2363 ( 4922 PWs) bands (ev): -14.5161 -14.5161 -14.5161 -14.5161 -11.2874 -11.2874 -11.2874 -11.2874 -3.4393 -3.4393 -3.4387 -3.4387 -2.2125 -2.2125 -2.2124 -2.2124 -1.2450 -1.2450 -1.2447 -1.2447 0.3714 0.3714 0.3730 0.3730 0.7002 0.7002 0.7005 0.7005 3.4066 3.4066 3.4084 3.4084 9.7466 9.7466 9.7500 9.7500 k =-0.4930 0.3624 0.2363 ( 4926 PWs) bands (ev): -14.5162 -14.5162 -14.5162 -14.5162 -11.2869 -11.2869 -11.2869 -11.2869 -3.4387 -3.4387 -3.4384 -3.4384 -2.2146 -2.2146 -2.2145 -2.2145 -1.2404 -1.2404 -1.2402 -1.2402 0.3682 0.3682 0.3690 0.3690 0.6990 0.6990 0.6991 0.6991 3.4045 3.4045 3.4054 3.4054 9.7450 9.7450 9.7467 9.7467 k =-0.5000 0.3525 0.2363 ( 4924 PWs) bands (ev): -14.5162 -14.5162 -14.5162 -14.5162 -11.2867 -11.2867 -11.2867 -11.2867 -3.4384 -3.4384 -3.4384 -3.4384 -2.2153 -2.2153 -2.2153 -2.2153 -1.2388 -1.2388 -1.2388 -1.2388 0.3674 0.3674 0.3674 0.3674 0.6986 0.6986 0.6986 0.6986 3.4040 3.4040 3.4040 3.4040 9.7450 9.7450 9.7450 9.7450 k =-0.5000 0.3525 0.2363 ( 4924 PWs) bands (ev): -14.5162 -14.5162 -14.5162 -14.5162 -11.2867 -11.2867 -11.2867 -11.2867 -3.4384 -3.4384 -3.4384 -3.4384 -2.2153 -2.2153 -2.2153 -2.2153 -1.2388 -1.2388 -1.2388 -1.2388 0.3674 0.3674 0.3674 0.3674 0.6986 0.6986 0.6986 0.6986 3.4040 3.4040 3.4040 3.4040 9.7450 9.7450 9.7450 9.7450 k =-0.5000 0.3525 0.2238 ( 4930 PWs) bands (ev): -14.5261 -14.5261 -14.5062 -14.5062 -11.3071 -11.3071 -11.2664 -11.2664 -3.4593 -3.4593 -3.4168 -3.4168 -2.2412 -2.2412 -2.1886 -2.1886 -1.2500 -1.2500 -1.2296 -1.2296 0.3412 0.3412 0.3914 0.3914 0.6597 0.6597 0.7407 0.7407 3.3913 3.3913 3.4181 3.4181 9.7229 9.7229 9.7584 9.7584 k =-0.5000 0.3525 0.2114 ( 4928 PWs) bands (ev): -14.5358 -14.5358 -14.4962 -14.4962 -11.3274 -11.3274 -11.2462 -11.2462 -3.4795 -3.4795 -3.3948 -3.3948 -2.2663 -2.2663 -2.1613 -2.1613 -1.2627 -1.2627 -1.2224 -1.2224 0.3145 0.3145 0.4101 0.4101 0.6271 0.6271 0.7840 0.7840 3.3800 3.3800 3.4334 3.4334 9.6931 9.6931 9.7627 9.7627 k =-0.5000 0.3525 0.1990 ( 4924 PWs) bands (ev): -14.5453 -14.5453 -14.4862 -14.4862 -11.3475 -11.3475 -11.2264 -11.2264 -3.4988 -3.4988 -3.3724 -3.3724 -2.2904 -2.2904 -2.1335 -2.1335 -1.2768 -1.2768 -1.2174 -1.2174 0.2879 0.2879 0.4181 0.4181 0.6064 0.6064 0.8275 0.8275 3.3701 3.3701 3.4497 3.4497 9.6569 9.6569 9.7578 9.7578 k =-0.5000 0.3525 0.1865 ( 4926 PWs) bands (ev): -14.5545 -14.5545 -14.4763 -14.4763 -11.3673 -11.3673 -11.2070 -11.2070 -3.5173 -3.5173 -3.3498 -3.3498 -2.3134 -2.3134 -2.1054 -2.1054 -1.2920 -1.2920 -1.2147 -1.2147 0.2620 0.2620 0.4104 0.4104 0.6027 0.6027 0.8705 0.8705 3.3618 3.3618 3.4670 3.4670 9.6156 9.6156 9.7440 9.7440 k =-0.5000 0.3525 0.1741 ( 4924 PWs) bands (ev): -14.5634 -14.5634 -14.4666 -14.4666 -11.3866 -11.3866 -11.1882 -11.1882 -3.5348 -3.5348 -3.3271 -3.3271 -2.3352 -2.3352 -2.0772 -2.0772 -1.3079 -1.3079 -1.2142 -1.2142 0.2366 0.2366 0.3889 0.3889 0.6146 0.6146 0.9124 0.9124 3.3549 3.3549 3.4848 3.4848 9.5709 9.5709 9.7223 9.7223 k =-0.5000 0.3525 0.1617 ( 4920 PWs) bands (ev): -14.5719 -14.5719 -14.4571 -14.4571 -11.4052 -11.4052 -11.1701 -11.1701 -3.5513 -3.5513 -3.3045 -3.3045 -2.3558 -2.3558 -2.0490 -2.0490 -1.3242 -1.3242 -1.2160 -1.2160 0.2116 0.2116 0.3602 0.3602 0.6359 0.6359 0.9530 0.9530 3.3495 3.3495 3.5031 3.5031 9.5241 9.5241 9.6939 9.6939 k =-0.5000 0.3525 0.1492 ( 4926 PWs) bands (ev): -14.5799 -14.5799 -14.4480 -14.4480 -11.4231 -11.4231 -11.1529 -11.1529 -3.5668 -3.5668 -3.2822 -3.2822 -2.3752 -2.3752 -2.0213 -2.0213 -1.3406 -1.3406 -1.2198 -1.2198 0.1866 0.1866 0.3298 0.3298 0.6615 0.6615 0.9919 0.9919 3.3455 3.3455 3.5216 3.5216 9.4768 9.4768 9.6602 9.6602 k =-0.5000 0.3525 0.1368 ( 4934 PWs) bands (ev): -14.5875 -14.5875 -14.4393 -14.4393 -11.4401 -11.4401 -11.1365 -11.1365 -3.5811 -3.5811 -3.2605 -3.2605 -2.3931 -2.3931 -1.9940 -1.9940 -1.3569 -1.3569 -1.2253 -1.2253 0.1608 0.1608 0.3009 0.3009 0.6888 0.6888 1.0286 1.0286 3.3427 3.3427 3.5399 3.5399 9.4301 9.4301 9.6226 9.6226 k =-0.5000 0.3525 0.1244 ( 4934 PWs) bands (ev): -14.5945 -14.5945 -14.4310 -14.4310 -11.4561 -11.4561 -11.1212 -11.1212 -3.5942 -3.5942 -3.2395 -3.2395 -2.4097 -2.4097 -1.9677 -1.9677 -1.3727 -1.3727 -1.2324 -1.2324 0.1341 0.1341 0.2754 0.2754 0.7163 0.7163 1.0631 1.0631 3.3410 3.3410 3.5580 3.5580 9.3852 9.3852 9.5828 9.5828 k =-0.5000 0.3525 0.1119 ( 4936 PWs) bands (ev): -14.6010 -14.6010 -14.4233 -14.4233 -11.4709 -11.4709 -11.1071 -11.1071 -3.6062 -3.6062 -3.2194 -3.2194 -2.4248 -2.4248 -1.9425 -1.9425 -1.3877 -1.3877 -1.2405 -1.2405 0.1064 0.1064 0.2542 0.2542 0.7428 0.7428 1.0951 1.0951 3.3403 3.3403 3.5754 3.5754 9.3430 9.3430 9.5423 9.5423 k =-0.5000 0.3525 0.0995 ( 4936 PWs) bands (ev): -14.6069 -14.6069 -14.4161 -14.4161 -11.4845 -11.4845 -11.0942 -11.0942 -3.6169 -3.6169 -3.2006 -3.2006 -2.4384 -2.4384 -1.9187 -1.9187 -1.4017 -1.4017 -1.2494 -1.2494 0.0785 0.0785 0.2371 0.2371 0.7679 0.7679 1.1242 1.1242 3.3403 3.3403 3.5918 3.5918 9.3043 9.3043 9.5023 9.5023 k =-0.5000 0.3525 0.0870 ( 4942 PWs) bands (ev): -14.6122 -14.6122 -14.4097 -14.4097 -11.4968 -11.4968 -11.0826 -11.0826 -3.6265 -3.6265 -3.1832 -3.1832 -2.4505 -2.4505 -1.8968 -1.8968 -1.4145 -1.4145 -1.2586 -1.2586 0.0512 0.0512 0.2236 0.2236 0.7910 0.7910 1.1504 1.1504 3.3409 3.3409 3.6071 3.6071 9.2697 9.2697 9.4641 9.4641 k =-0.5000 0.3525 0.0746 ( 4938 PWs) bands (ev): -14.6168 -14.6168 -14.4040 -14.4040 -11.5077 -11.5077 -11.0724 -11.0724 -3.6347 -3.6347 -3.1675 -3.1675 -2.4610 -2.4610 -1.8769 -1.8769 -1.4259 -1.4259 -1.2676 -1.2676 0.0255 0.0255 0.2133 0.2133 0.8118 0.8118 1.1735 1.1735 3.3420 3.3420 3.6209 3.6209 9.2396 9.2396 9.4288 9.4288 k =-0.5000 0.3525 0.0622 ( 4930 PWs) bands (ev): -14.6207 -14.6207 -14.3990 -14.3990 -11.5170 -11.5170 -11.0636 -11.0636 -3.6418 -3.6418 -3.1537 -3.1537 -2.4700 -2.4700 -1.8595 -1.8595 -1.4357 -1.4357 -1.2760 -1.2760 0.0022 0.0022 0.2054 0.2054 0.8299 0.8299 1.1933 1.1933 3.3432 3.3432 3.6331 3.6331 9.2142 9.2142 9.3974 9.3974 k =-0.5000 0.3525 0.0497 ( 4928 PWs) bands (ev): -14.6240 -14.6240 -14.3949 -14.3949 -11.5247 -11.5247 -11.0564 -11.0564 -3.6475 -3.6475 -3.1421 -3.1421 -2.4773 -2.4773 -1.8449 -1.8449 -1.4438 -1.4438 -1.2835 -1.2835 -0.0178 -0.0178 0.1995 0.1995 0.8450 0.8450 1.2097 1.2097 3.3445 3.3445 3.6434 3.6434 9.1937 9.1937 9.3706 9.3706 k =-0.5000 0.3525 0.0373 ( 4928 PWs) bands (ev): -14.6265 -14.6265 -14.3917 -14.3917 -11.5308 -11.5308 -11.0507 -11.0507 -3.6520 -3.6520 -3.1328 -3.1328 -2.4831 -2.4831 -1.8332 -1.8332 -1.4502 -1.4502 -1.2897 -1.2897 -0.0340 -0.0340 0.1953 0.1953 0.8570 0.8570 1.2226 1.2226 3.3457 3.3457 3.6516 3.6516 9.1781 9.1781 9.3491 9.3491 k =-0.5000 0.3525 0.0249 ( 4932 PWs) bands (ev): -14.6283 -14.6283 -14.3894 -14.3894 -11.5352 -11.5352 -11.0466 -11.0466 -3.6552 -3.6552 -3.1261 -3.1261 -2.4872 -2.4872 -1.8247 -1.8247 -1.4548 -1.4548 -1.2944 -1.2944 -0.0459 -0.0459 0.1924 0.1924 0.8657 0.8657 1.2318 1.2318 3.3467 3.3467 3.6575 3.6575 9.1671 9.1671 9.3334 9.3334 k =-0.5000 0.3525 0.0124 ( 4920 PWs) bands (ev): -14.6294 -14.6294 -14.3879 -14.3879 -11.5378 -11.5378 -11.0441 -11.0441 -3.6571 -3.6571 -3.1220 -3.1220 -2.4896 -2.4896 -1.8196 -1.8196 -1.4575 -1.4575 -1.2973 -1.2973 -0.0531 -0.0531 0.1908 0.1908 0.8709 0.8709 1.2374 1.2374 3.3473 3.3473 3.6611 3.6611 9.1606 9.1606 9.3239 9.3239 k =-0.5000 0.3525 0.0000 ( 4912 PWs) bands (ev): -14.6298 -14.6298 -14.3875 -14.3875 -11.5387 -11.5387 -11.0433 -11.0433 -3.6577 -3.6577 -3.1206 -3.1206 -2.4905 -2.4905 -1.8178 -1.8178 -1.4585 -1.4585 -1.2982 -1.2982 -0.0556 -0.0556 0.1903 0.1903 0.8727 0.8727 1.2392 1.2392 3.3475 3.3475 3.6624 3.6624 9.1585 9.1585 9.3207 9.3207 k = 0.0000 0.0000 0.2363 ( 4936 PWs) bands (ev): -14.7380 -14.7380 -14.7380 -14.7380 -11.3806 -11.3806 -11.3806 -11.3806 -3.4249 -3.4249 -3.4249 -3.4249 -0.9174 -0.9174 -0.9174 -0.9174 -0.6002 -0.6002 -0.6002 -0.6002 0.5045 0.5045 0.5045 0.5045 1.2720 1.2720 1.2720 1.2720 3.5243 3.5243 3.5243 3.5243 8.4107 8.4107 8.4107 8.4107 k =-0.0102 0.0072 0.2363 ( 4940 PWs) bands (ev): -14.7378 -14.7378 -14.7378 -14.7378 -11.3805 -11.3805 -11.3805 -11.3805 -3.4253 -3.4253 -3.4246 -3.4246 -0.9199 -0.9199 -0.9160 -0.9160 -0.6047 -0.6047 -0.5997 -0.5997 0.5000 0.5000 0.5092 0.5092 1.2684 1.2684 1.2745 1.2745 3.5227 3.5227 3.5262 3.5262 8.4124 8.4124 8.4148 8.4148 k =-0.0204 0.0144 0.2363 ( 4940 PWs) bands (ev): -14.7372 -14.7372 -14.7371 -14.7371 -11.3802 -11.3802 -11.3802 -11.3802 -3.4259 -3.4259 -3.4243 -3.4243 -0.9237 -0.9237 -0.9158 -0.9158 -0.6132 -0.6132 -0.6031 -0.6031 0.4958 0.4958 0.5140 0.5140 1.2635 1.2635 1.2758 1.2758 3.5216 3.5216 3.5285 3.5285 8.4199 8.4199 8.4246 8.4246 k =-0.0306 0.0216 0.2363 ( 4938 PWs) bands (ev): -14.7361 -14.7361 -14.7360 -14.7360 -11.3798 -11.3798 -11.3797 -11.3797 -3.4266 -3.4266 -3.4243 -3.4243 -0.9288 -0.9288 -0.9168 -0.9168 -0.6255 -0.6255 -0.6103 -0.6103 0.4918 0.4918 0.5190 0.5190 1.2575 1.2575 1.2760 1.2760 3.5208 3.5208 3.5311 3.5311 8.4332 8.4332 8.4402 8.4402 k =-0.0408 0.0288 0.2363 ( 4932 PWs) bands (ev): -14.7346 -14.7346 -14.7345 -14.7345 -11.3791 -11.3791 -11.3791 -11.3791 -3.4274 -3.4274 -3.4243 -3.4243 -0.9352 -0.9352 -0.9188 -0.9188 -0.6415 -0.6415 -0.6212 -0.6212 0.4878 0.4878 0.5240 0.5240 1.2503 1.2503 1.2752 1.2752 3.5204 3.5204 3.5339 3.5339 8.4522 8.4522 8.4615 8.4615 k =-0.0510 0.0360 0.2363 ( 4932 PWs) bands (ev): -14.7327 -14.7327 -14.7325 -14.7325 -11.3783 -11.3783 -11.3782 -11.3782 -3.4282 -3.4282 -3.4244 -3.4244 -0.9430 -0.9430 -0.9219 -0.9219 -0.6611 -0.6611 -0.6356 -0.6356 0.4838 0.4838 0.5289 0.5289 1.2421 1.2421 1.2735 1.2735 3.5204 3.5204 3.5369 3.5369 8.4770 8.4770 8.4884 8.4884 k =-0.0612 0.0432 0.2363 ( 4936 PWs) bands (ev): -14.7303 -14.7303 -14.7301 -14.7301 -11.3773 -11.3773 -11.3772 -11.3772 -3.4292 -3.4292 -3.4246 -3.4246 -0.9522 -0.9522 -0.9262 -0.9262 -0.6840 -0.6840 -0.6530 -0.6530 0.4797 0.4797 0.5335 0.5335 1.2328 1.2328 1.2708 1.2708 3.5206 3.5206 3.5400 3.5400 8.5074 8.5074 8.5210 8.5210 k =-0.0714 0.0504 0.2363 ( 4948 PWs) bands (ev): -14.7275 -14.7275 -14.7273 -14.7273 -11.3761 -11.3761 -11.3760 -11.3760 -3.4303 -3.4303 -3.4250 -3.4250 -0.9631 -0.9631 -0.9315 -0.9315 -0.7099 -0.7099 -0.6732 -0.6732 0.4752 0.4752 0.5378 0.5378 1.2226 1.2226 1.2675 1.2675 3.5210 3.5210 3.5431 3.5431 8.5434 8.5434 8.5590 8.5590 k =-0.0816 0.0575 0.2363 ( 4952 PWs) bands (ev): -14.7244 -14.7244 -14.7241 -14.7241 -11.3748 -11.3748 -11.3746 -11.3746 -3.4315 -3.4315 -3.4254 -3.4254 -0.9758 -0.9758 -0.9380 -0.9380 -0.7386 -0.7386 -0.6957 -0.6957 0.4705 0.4705 0.5415 0.5415 1.2116 1.2116 1.2634 1.2634 3.5216 3.5216 3.5461 3.5461 8.5849 8.5849 8.6025 8.6025 k =-0.0918 0.0647 0.2363 ( 4940 PWs) bands (ev): -14.7208 -14.7208 -14.7205 -14.7205 -11.3733 -11.3733 -11.3731 -11.3731 -3.4328 -3.4328 -3.4259 -3.4259 -0.9904 -0.9904 -0.9457 -0.9457 -0.7696 -0.7696 -0.7200 -0.7200 0.4652 0.4652 0.5446 0.5446 1.1999 1.1999 1.2588 1.2588 3.5223 3.5223 3.5489 3.5489 8.6319 8.6319 8.6512 8.6512 k =-0.1020 0.0719 0.2363 ( 4940 PWs) bands (ev): -14.7169 -14.7169 -14.7166 -14.7166 -11.3716 -11.3716 -11.3714 -11.3714 -3.4341 -3.4341 -3.4265 -3.4265 -1.0073 -1.0073 -0.9548 -0.9548 -0.8025 -0.8025 -0.7456 -0.7456 0.4593 0.4593 0.5468 0.5468 1.1876 1.1876 1.2536 1.2536 3.5229 3.5229 3.5514 3.5514 8.6841 8.6841 8.7052 8.7052 k =-0.1122 0.0791 0.2363 ( 4940 PWs) bands (ev): -14.7126 -14.7126 -14.7123 -14.7123 -11.3697 -11.3697 -11.3696 -11.3696 -3.4355 -3.4355 -3.4272 -3.4272 -1.0266 -1.0266 -0.9658 -0.9658 -0.8366 -0.8366 -0.7719 -0.7719 0.4527 0.4527 0.5482 0.5482 1.1748 1.1748 1.2480 1.2480 3.5234 3.5234 3.5536 3.5536 8.7414 8.7414 8.7641 8.7641 k =-0.1224 0.0863 0.2363 ( 4952 PWs) bands (ev): -14.7079 -14.7079 -14.7076 -14.7076 -11.3678 -11.3678 -11.3676 -11.3676 -3.4369 -3.4369 -3.4280 -3.4280 -1.0486 -1.0486 -0.9794 -0.9794 -0.8709 -0.8709 -0.7983 -0.7983 0.4455 0.4455 0.5485 0.5485 1.1616 1.1616 1.2419 1.2419 3.5238 3.5238 3.5553 3.5553 8.8037 8.8037 8.8278 8.8278 k =-0.1327 0.0935 0.2363 ( 4950 PWs) bands (ev): -14.7030 -14.7030 -14.7026 -14.7026 -11.3656 -11.3656 -11.3654 -11.3654 -3.4383 -3.4383 -3.4287 -3.4287 -1.0736 -1.0736 -0.9971 -0.9971 -0.9035 -0.9035 -0.8243 -0.8243 0.4376 0.4376 0.5478 0.5478 1.1482 1.1482 1.2354 1.2354 3.5239 3.5239 3.5566 3.5566 8.8706 8.8706 8.8962 8.8962 k =-0.1429 0.1007 0.2363 ( 4946 PWs) bands (ev): -14.6977 -14.6977 -14.6973 -14.6973 -11.3634 -11.3634 -11.3632 -11.3632 -3.4398 -3.4398 -3.4295 -3.4295 -1.1018 -1.1018 -1.0210 -1.0210 -0.9321 -0.9321 -0.8493 -0.8493 0.4290 0.4290 0.5459 0.5459 1.1345 1.1345 1.2285 1.2285 3.5238 3.5238 3.5573 3.5573 8.9419 8.9419 8.9688 8.9688 k =-0.1531 0.1079 0.2363 ( 4956 PWs) bands (ev): -14.6922 -14.6922 -14.6917 -14.6917 -11.3610 -11.3610 -11.3608 -11.3608 -3.4413 -3.4413 -3.4304 -3.4304 -1.1330 -1.1330 -1.0523 -1.0523 -0.9552 -0.9552 -0.8731 -0.8731 0.4197 0.4197 0.5430 0.5430 1.1207 1.1207 1.2212 1.2212 3.5233 3.5233 3.5574 3.5574 9.0173 9.0173 9.0454 9.0454 k =-0.1633 0.1151 0.2363 ( 4968 PWs) bands (ev): -14.6863 -14.6863 -14.6859 -14.6859 -11.3586 -11.3586 -11.3583 -11.3583 -3.4428 -3.4428 -3.4313 -3.4313 -1.1673 -1.1673 -1.0900 -1.0900 -0.9736 -0.9736 -0.8955 -0.8955 0.4099 0.4099 0.5391 0.5391 1.1068 1.1068 1.2135 1.2135 3.5224 3.5224 3.5570 3.5570 9.0965 9.0965 9.1257 9.1257 k =-0.1735 0.1223 0.2363 ( 4968 PWs) bands (ev): -14.6803 -14.6803 -14.6798 -14.6798 -11.3560 -11.3560 -11.3557 -11.3557 -3.4442 -3.4442 -3.4321 -3.4321 -1.2042 -1.2042 -1.1319 -1.1319 -0.9892 -0.9892 -0.9166 -0.9166 0.3996 0.3996 0.5342 0.5342 1.0928 1.0928 1.2053 1.2053 3.5211 3.5211 3.5558 3.5558 9.1788 9.1788 9.2090 9.2090 k =-0.1837 0.1295 0.2363 ( 4964 PWs) bands (ev): -14.6740 -14.6740 -14.6735 -14.6735 -11.3533 -11.3533 -11.3530 -11.3530 -3.4457 -3.4457 -3.4330 -3.4330 -1.2436 -1.2436 -1.1765 -1.1765 -1.0032 -1.0032 -0.9363 -0.9363 0.3890 0.3890 0.5284 0.5284 1.0787 1.0787 1.1965 1.1965 3.5194 3.5194 3.5541 3.5541 9.2637 9.2637 9.2949 9.2949 k =-0.1939 0.1367 0.2363 ( 4972 PWs) bands (ev): -14.6675 -14.6675 -14.6670 -14.6670 -11.3505 -11.3505 -11.3503 -11.3503 -3.4471 -3.4471 -3.4338 -3.4338 -1.2848 -1.2848 -1.2228 -1.2228 -1.0164 -1.0164 -0.9550 -0.9550 0.3781 0.3781 0.5218 0.5218 1.0645 1.0645 1.1872 1.1872 3.5172 3.5172 3.5517 3.5517 9.3505 9.3505 9.3826 9.3826 k =-0.2041 0.1439 0.2363 ( 4964 PWs) bands (ev): -14.6608 -14.6608 -14.6603 -14.6603 -11.3477 -11.3477 -11.3474 -11.3474 -3.4484 -3.4484 -3.4346 -3.4346 -1.3277 -1.3277 -1.2703 -1.2703 -1.0291 -1.0291 -0.9726 -0.9726 0.3671 0.3671 0.5145 0.5145 1.0501 1.0501 1.1773 1.1773 3.5146 3.5146 3.5487 3.5487 9.4382 9.4382 9.4711 9.4711 k =-0.2143 0.1511 0.2363 ( 4956 PWs) bands (ev): -14.6540 -14.6540 -14.6535 -14.6535 -11.3448 -11.3448 -11.3445 -11.3445 -3.4496 -3.4496 -3.4354 -3.4354 -1.3717 -1.3717 -1.3184 -1.3184 -1.0415 -1.0415 -0.9894 -0.9894 0.3562 0.3562 0.5068 0.5068 1.0356 1.0356 1.1668 1.1668 3.5115 3.5115 3.5451 3.5451 9.5257 9.5257 9.5593 9.5593 k =-0.2245 0.1583 0.2363 ( 4946 PWs) bands (ev): -14.6471 -14.6471 -14.6466 -14.6466 -11.3419 -11.3419 -11.3416 -11.3416 -3.4508 -3.4508 -3.4361 -3.4361 -1.4165 -1.4165 -1.3669 -1.3669 -1.0536 -1.0536 -1.0054 -1.0054 0.3454 0.3454 0.4987 0.4987 1.0208 1.0208 1.1556 1.1556 3.5080 3.5080 3.5410 3.5410 9.6115 9.6115 9.6456 9.6456 k =-0.2347 0.1654 0.2363 ( 4948 PWs) bands (ev): -14.6401 -14.6401 -14.6396 -14.6396 -11.3389 -11.3389 -11.3386 -11.3386 -3.4519 -3.4519 -3.4368 -3.4368 -1.4619 -1.4619 -1.4155 -1.4155 -1.0656 -1.0656 -1.0208 -1.0208 0.3348 0.3348 0.4903 0.4903 1.0058 1.0058 1.1436 1.1436 3.5041 3.5041 3.5364 3.5364 9.6935 9.6935 9.7281 9.7281 k =-0.2449 0.1726 0.2363 ( 4948 PWs) bands (ev): -14.6330 -14.6330 -14.6325 -14.6325 -11.3359 -11.3359 -11.3356 -11.3356 -3.4528 -3.4528 -3.4374 -3.4374 -1.5076 -1.5076 -1.4640 -1.4640 -1.0774 -1.0774 -1.0356 -1.0356 0.3246 0.3246 0.4820 0.4820 0.9905 0.9905 1.1309 1.1309 3.4999 3.4999 3.5313 3.5313 9.7696 9.7696 9.8043 9.8043 k =-0.2551 0.1798 0.2363 ( 4944 PWs) bands (ev): -14.6259 -14.6259 -14.6254 -14.6254 -11.3329 -11.3329 -11.3326 -11.3326 -3.4537 -3.4537 -3.4379 -3.4379 -1.5532 -1.5532 -1.5123 -1.5123 -1.0890 -1.0890 -1.0499 -1.0499 0.3150 0.3150 0.4737 0.4737 0.9748 0.9748 1.1175 1.1175 3.4953 3.4953 3.5257 3.5257 9.8371 9.8371 9.8713 9.8713 k =-0.2653 0.1870 0.2363 ( 4940 PWs) bands (ev): -14.6188 -14.6188 -14.6183 -14.6183 -11.3299 -11.3299 -11.3296 -11.3296 -3.4544 -3.4544 -3.4384 -3.4384 -1.5986 -1.5986 -1.5600 -1.5600 -1.1003 -1.1003 -1.0637 -1.0637 0.3060 0.3060 0.4656 0.4656 0.9588 0.9588 1.1033 1.1033 3.4904 3.4904 3.5198 3.5198 9.8933 9.8933 9.9264 9.9264 k =-0.2755 0.1942 0.2363 ( 4944 PWs) bands (ev): -14.6117 -14.6117 -14.6112 -14.6112 -11.3269 -11.3269 -11.3266 -11.3266 -3.4549 -3.4549 -3.4387 -3.4387 -1.6435 -1.6435 -1.6071 -1.6071 -1.1114 -1.1114 -1.0771 -1.0771 0.2977 0.2977 0.4578 0.4578 0.9424 0.9424 1.0883 1.0883 3.4853 3.4853 3.5136 3.5136 9.9362 9.9362 9.9675 9.9675 k =-0.2857 0.2014 0.2363 ( 4950 PWs) bands (ev): -14.6047 -14.6047 -14.6042 -14.6042 -11.3239 -11.3239 -11.3237 -11.3237 -3.4553 -3.4553 -3.4390 -3.4390 -1.6878 -1.6878 -1.6534 -1.6534 -1.1223 -1.1223 -1.0899 -1.0899 0.2902 0.2902 0.4506 0.4506 0.9257 0.9257 1.0725 1.0725 3.4799 3.4799 3.5072 3.5072 9.9650 9.9650 9.9938 9.9938 k =-0.2959 0.2086 0.2363 ( 4946 PWs) bands (ev): -14.5977 -14.5977 -14.5972 -14.5972 -11.3210 -11.3210 -11.3207 -11.3207 -3.4556 -3.4556 -3.4392 -3.4392 -1.7313 -1.7313 -1.6987 -1.6987 -1.1327 -1.1327 -1.1023 -1.1023 0.2837 0.2837 0.4438 0.4438 0.9085 0.9085 1.0561 1.0561 3.4745 3.4745 3.5005 3.5005 9.9805 9.9805 10.0066 10.0066 k =-0.3061 0.2158 0.2363 ( 4946 PWs) bands (ev): -14.5909 -14.5909 -14.5904 -14.5904 -11.3181 -11.3181 -11.3179 -11.3179 -3.4557 -3.4557 -3.4393 -3.4393 -1.7737 -1.7737 -1.7429 -1.7429 -1.1429 -1.1429 -1.1143 -1.1143 0.2781 0.2781 0.4377 0.4377 0.8911 0.8911 1.0389 1.0389 3.4689 3.4689 3.4937 3.4937 9.9847 9.9847 10.0079 10.0079 k =-0.3163 0.2230 0.2363 ( 4942 PWs) bands (ev): -14.5842 -14.5842 -14.5837 -14.5837 -11.3153 -11.3153 -11.3151 -11.3151 -3.4556 -3.4556 -3.4393 -3.4393 -1.8150 -1.8150 -1.7858 -1.7858 -1.1527 -1.1527 -1.1258 -1.1258 0.2735 0.2735 0.4324 0.4324 0.8734 0.8734 1.0212 1.0212 3.4633 3.4633 3.4869 3.4869 9.9801 9.9801 10.0007 10.0007 k =-0.3265 0.2302 0.2363 ( 4938 PWs) bands (ev): -14.5777 -14.5777 -14.5772 -14.5772 -11.3126 -11.3126 -11.3123 -11.3123 -3.4554 -3.4554 -3.4392 -3.4392 -1.8550 -1.8550 -1.8273 -1.8273 -1.1620 -1.1620 -1.1368 -1.1368 0.2701 0.2701 0.4277 0.4277 0.8555 0.8555 1.0028 1.0028 3.4577 3.4577 3.4800 3.4800 9.9691 9.9691 9.9873 9.9873 k =-0.3367 0.2374 0.2363 ( 4942 PWs) bands (ev): -14.5714 -14.5714 -14.5709 -14.5709 -11.3099 -11.3099 -11.3097 -11.3097 -3.4550 -3.4550 -3.4390 -3.4390 -1.8936 -1.8936 -1.8673 -1.8673 -1.1710 -1.1710 -1.1473 -1.1473 0.2678 0.2678 0.4238 0.4238 0.8374 0.8374 0.9839 0.9839 3.4522 3.4522 3.4732 3.4732 9.9536 9.9536 9.9698 9.9698 k =-0.3469 0.2446 0.2363 ( 4928 PWs) bands (ev): -14.5653 -14.5653 -14.5649 -14.5649 -11.3073 -11.3073 -11.3071 -11.3071 -3.4545 -3.4545 -3.4388 -3.4388 -1.9305 -1.9305 -1.9057 -1.9057 -1.1794 -1.1794 -1.1573 -1.1573 0.2666 0.2666 0.4206 0.4206 0.8194 0.8194 0.9645 0.9645 3.4467 3.4467 3.4664 3.4664 9.9354 9.9354 9.9499 9.9499 k =-0.3571 0.2518 0.2363 ( 4924 PWs) bands (ev): -14.5595 -14.5595 -14.5591 -14.5591 -11.3049 -11.3049 -11.3047 -11.3047 -3.4538 -3.4538 -3.4385 -3.4385 -1.9657 -1.9657 -1.9423 -1.9423 -1.1874 -1.1874 -1.1668 -1.1668 0.2666 0.2666 0.4182 0.4182 0.8014 0.8014 0.9448 0.9448 3.4414 3.4414 3.4598 3.4598 9.9158 9.9158 9.9287 9.9287 k =-0.3673 0.2590 0.2363 ( 4922 PWs) bands (ev): -14.5539 -14.5539 -14.5535 -14.5535 -11.3026 -11.3026 -11.3023 -11.3023 -3.4530 -3.4530 -3.4382 -3.4382 -1.9990 -1.9990 -1.9771 -1.9771 -1.1949 -1.1949 -1.1758 -1.1758 0.2678 0.2678 0.4163 0.4163 0.7838 0.7838 0.9248 0.9248 3.4363 3.4363 3.4534 3.4534 9.8956 9.8956 9.9071 9.9071 k =-0.3776 0.2662 0.2363 ( 4910 PWs) bands (ev): -14.5487 -14.5487 -14.5483 -14.5483 -11.3003 -11.3003 -11.3001 -11.3001 -3.4520 -3.4520 -3.4379 -3.4379 -2.0303 -2.0303 -2.0098 -2.0098 -1.2019 -1.2019 -1.1842 -1.1842 0.2702 0.2702 0.4151 0.4151 0.7667 0.7667 0.9047 0.9047 3.4315 3.4315 3.4473 3.4473 9.8755 9.8755 9.8858 9.8858 k =-0.3878 0.2733 0.2363 ( 4916 PWs) bands (ev): -14.5437 -14.5437 -14.5434 -14.5434 -11.2983 -11.2983 -11.2981 -11.2981 -3.4510 -3.4510 -3.4375 -3.4375 -2.0595 -2.0595 -2.0405 -2.0405 -1.2083 -1.2083 -1.1921 -1.1921 0.2737 0.2737 0.4142 0.4142 0.7502 0.7502 0.8844 0.8844 3.4269 3.4269 3.4414 3.4414 9.8560 9.8560 9.8653 9.8653 k =-0.3980 0.2805 0.2363 ( 4920 PWs) bands (ev): -14.5392 -14.5392 -14.5388 -14.5388 -11.2963 -11.2963 -11.2962 -11.2962 -3.4499 -3.4499 -3.4372 -3.4372 -2.0865 -2.0865 -2.0690 -2.0690 -1.2141 -1.2141 -1.1994 -1.1994 0.2784 0.2784 0.4135 0.4135 0.7347 0.7347 0.8642 0.8642 3.4227 3.4227 3.4358 3.4358 9.8375 9.8375 9.8458 9.8458 k =-0.4082 0.2877 0.2363 ( 4920 PWs) bands (ev): -14.5349 -14.5349 -14.5347 -14.5347 -11.2946 -11.2946 -11.2944 -11.2944 -3.4486 -3.4486 -3.4369 -3.4369 -2.1111 -2.1111 -2.0952 -2.0952 -1.2194 -1.2194 -1.2061 -1.2061 0.2842 0.2842 0.4128 0.4128 0.7206 0.7206 0.8442 0.8442 3.4188 3.4188 3.4306 3.4306 9.8204 9.8204 9.8277 9.8277 k =-0.4184 0.2949 0.2363 ( 4916 PWs) bands (ev): -14.5311 -14.5311 -14.5309 -14.5309 -11.2930 -11.2930 -11.2928 -11.2928 -3.4474 -3.4474 -3.4366 -3.4366 -2.1333 -2.1333 -2.1190 -2.1190 -1.2241 -1.2241 -1.2123 -1.2123 0.2909 0.2909 0.4118 0.4118 0.7080 0.7080 0.8245 0.8245 3.4153 3.4153 3.4257 3.4257 9.8047 9.8047 9.8111 9.8111 k =-0.4286 0.3021 0.2363 ( 4916 PWs) bands (ev): -14.5277 -14.5277 -14.5275 -14.5275 -11.2915 -11.2915 -11.2914 -11.2914 -3.4461 -3.4461 -3.4364 -3.4364 -2.1530 -2.1530 -2.1403 -2.1403 -1.2281 -1.2281 -1.2178 -1.2178 0.2986 0.2986 0.4103 0.4103 0.6974 0.6974 0.8052 0.8052 3.4122 3.4122 3.4213 3.4213 9.7907 9.7907 9.7962 9.7962 k =-0.4388 0.3093 0.2363 ( 4908 PWs) bands (ev): -14.5247 -14.5247 -14.5245 -14.5245 -11.2903 -11.2903 -11.2902 -11.2902 -3.4448 -3.4448 -3.4363 -3.4363 -2.1702 -2.1702 -2.1591 -2.1591 -1.2316 -1.2316 -1.2227 -1.2227 0.3072 0.3072 0.4078 0.4078 0.6892 0.6892 0.7866 0.7866 3.4095 3.4095 3.4174 3.4174 9.7784 9.7784 9.7831 9.7831 k =-0.4490 0.3165 0.2363 ( 4908 PWs) bands (ev): -14.5222 -14.5222 -14.5220 -14.5220 -11.2892 -11.2892 -11.2891 -11.2891 -3.4435 -3.4435 -3.4363 -3.4363 -2.1846 -2.1846 -2.1753 -2.1753 -1.2344 -1.2344 -1.2270 -1.2270 0.3164 0.3164 0.4043 0.4043 0.6836 0.6836 0.7687 0.7687 3.4074 3.4074 3.4139 3.4139 9.7680 9.7680 9.7719 9.7719 k =-0.4592 0.3237 0.2363 ( 4906 PWs) bands (ev): -14.5200 -14.5200 -14.5199 -14.5199 -11.2883 -11.2883 -11.2882 -11.2882 -3.4423 -3.4423 -3.4365 -3.4365 -2.1963 -2.1963 -2.1889 -2.1889 -1.2366 -1.2366 -1.2306 -1.2306 0.3263 0.3263 0.3994 0.3994 0.6809 0.6809 0.7519 0.7519 3.4057 3.4057 3.4109 3.4109 9.7595 9.7595 9.7626 9.7626 k =-0.4694 0.3309 0.2363 ( 4926 PWs) bands (ev): -14.5184 -14.5184 -14.5183 -14.5183 -11.2876 -11.2876 -11.2876 -11.2876 -3.4412 -3.4412 -3.4367 -3.4367 -2.2053 -2.2053 -2.1997 -2.1997 -1.2381 -1.2381 -1.2337 -1.2337 0.3365 0.3365 0.3931 0.3931 0.6812 0.6812 0.7362 0.7362 3.4045 3.4045 3.4084 3.4084 9.7529 9.7529 9.7552 9.7552 k =-0.4796 0.3381 0.2363 ( 4928 PWs) bands (ev): -14.5172 -14.5172 -14.5171 -14.5171 -11.2871 -11.2871 -11.2871 -11.2871 -3.4401 -3.4401 -3.4371 -3.4371 -2.2115 -2.2115 -2.2077 -2.2077 -1.2390 -1.2390 -1.2360 -1.2360 0.3469 0.3469 0.3856 0.3856 0.6843 0.6843 0.7219 0.7219 3.4038 3.4038 3.4064 3.4064 9.7482 9.7482 9.7498 9.7498 k =-0.4898 0.3453 0.2363 ( 4924 PWs) bands (ev): -14.5165 -14.5165 -14.5164 -14.5164 -11.2868 -11.2868 -11.2868 -11.2868 -3.4392 -3.4392 -3.4377 -3.4377 -2.2148 -2.2148 -2.2129 -2.2129 -1.2392 -1.2392 -1.2378 -1.2378 0.3573 0.3573 0.3769 0.3769 0.6902 0.6902 0.7093 0.7093 3.4037 3.4037 3.4050 3.4050 9.7456 9.7456 9.7464 9.7464 k =-0.5000 0.3525 0.2363 ( 4924 PWs) bands (ev): -14.5162 -14.5162 -14.5162 -14.5162 -11.2867 -11.2867 -11.2867 -11.2867 -3.4384 -3.4384 -3.4384 -3.4384 -2.2153 -2.2153 -2.2153 -2.2153 -1.2388 -1.2388 -1.2388 -1.2388 0.3674 0.3674 0.3674 0.3674 0.6986 0.6986 0.6986 0.6986 3.4040 3.4040 3.4040 3.4040 9.7450 9.7450 9.7450 9.7450 Writing output data file BrCl.save init_run : 3.22s CPU 14.38s WALL ( 1 calls) electrons : 522.10s CPU 533.66s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.26s CPU 1.57s WALL ( 1 calls) Called by electrons: c_bands : 522.07s CPU 533.42s WALL ( 1 calls) v_of_rho : 0.09s CPU 0.90s WALL ( 1 calls) v_h : 0.01s CPU 0.03s WALL ( 1 calls) v_xc : 0.09s CPU 0.49s WALL ( 1 calls) newd : 0.39s CPU 0.46s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.09s WALL ( 386 calls) cegterg : 355.74s CPU 359.14s WALL ( 829 calls) Called by sum_band: Called by *egterg: h_psi : 190.48s CPU 196.64s WALL ( 13656 calls) s_psi : 13.76s CPU 14.92s WALL ( 13656 calls) g_psi : 0.53s CPU 0.61s WALL ( 12441 calls) cdiaghg : 100.05s CPU 98.61s WALL ( 12827 calls) cegterg:over : 32.12s CPU 28.37s WALL ( 12441 calls) cegterg:upda : 5.87s CPU 9.49s WALL ( 12441 calls) cegterg:last : 5.56s CPU 6.44s WALL ( 2012 calls) Called by h_psi: h_psi:vloc : 159.34s CPU 165.19s WALL ( 13656 calls) h_psi:vnl : 30.94s CPU 30.75s WALL ( 13656 calls) add_vuspsi : 7.59s CPU 11.85s WALL ( 13656 calls) General routines calbec : 23.31s CPU 18.83s WALL ( 13656 calls) fft : 0.25s CPU 1.27s WALL ( 19 calls) ffts : 0.00s CPU 0.09s WALL ( 4 calls) fftw : 153.05s CPU 157.58s WALL ( 852672 calls) interpolate : 0.01s CPU 0.09s WALL ( 4 calls) davcio : 0.04s CPU 7.93s WALL ( 772 calls) Parallel routines fft_scatter : 104.64s CPU 105.97s WALL ( 852695 calls) PWSCF : 10m15.13s CPU 13m11.70s WALL This run was terminated on: 4: 0:17 29Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=