Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:21:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./ZnI2.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 67 43 12 1625 845 133 Max 68 44 13 1628 865 136 Sum 2425 1575 463 58535 30753 4861 bravais-lattice index = 14 lattice parameter (alat) = 14.3148 a.u. unit-cell volume = 756.5231 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.314839 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.842612 celldm(5)= 0.842612 celldm(6)= 0.842612 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.842612 0.538522 0.000000 ) a(3) = ( 0.842612 0.246262 0.478916 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.564675 -0.954848 ) b(2) = ( 0.000000 1.856935 -0.954848 ) b(3) = ( 0.000000 0.000000 2.088048 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential I 7.00 126.90450 I( 1.00) Zn 12.00 65.40900 Zn( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 289 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 2) = ( 0.0113636 -0.0177804 -0.0108505), wk = 0.0034602 k( 3) = ( 0.0227273 -0.0355608 -0.0217011), wk = 0.0034602 k( 4) = ( 0.0340909 -0.0533412 -0.0325516), wk = 0.0034602 k( 5) = ( 0.0454546 -0.0711216 -0.0434022), wk = 0.0034602 k( 6) = ( 0.0568182 -0.0889020 -0.0542527), wk = 0.0034602 k( 7) = ( 0.0681818 -0.1066824 -0.0651032), wk = 0.0034602 k( 8) = ( 0.0795455 -0.1244628 -0.0759538), wk = 0.0034602 k( 9) = ( 0.0909091 -0.1422432 -0.0868043), wk = 0.0034602 k( 10) = ( 0.1022727 -0.1600236 -0.0976549), wk = 0.0034602 k( 11) = ( 0.1136364 -0.1778040 -0.1085054), wk = 0.0034602 k( 12) = ( 0.1250000 -0.1955844 -0.1193559), wk = 0.0034602 k( 13) = ( 0.1363636 -0.2133648 -0.1302065), wk = 0.0034602 k( 14) = ( 0.1477273 -0.2311452 -0.1410570), wk = 0.0034602 k( 15) = ( 0.1590909 -0.2489256 -0.1519076), wk = 0.0034602 k( 16) = ( 0.1704546 -0.2667060 -0.1627581), wk = 0.0034602 k( 17) = ( 0.1818182 -0.2844864 -0.1736086), wk = 0.0034602 k( 18) = ( 0.1931818 -0.3022668 -0.1844592), wk = 0.0034602 k( 19) = ( 0.2045454 -0.3200472 -0.1953097), wk = 0.0034602 k( 20) = ( 0.2159091 -0.3378276 -0.2061603), wk = 0.0034602 k( 21) = ( 0.2272727 -0.3556080 -0.2170108), wk = 0.0034602 k( 22) = ( 0.2386364 -0.3733884 -0.2278613), wk = 0.0034602 k( 23) = ( 0.2500000 -0.3911688 -0.2387119), wk = 0.0034602 k( 24) = ( 0.2613636 -0.4089493 -0.2495624), wk = 0.0034602 k( 25) = ( 0.2727273 -0.4267296 -0.2604130), wk = 0.0034602 k( 26) = ( 0.2840909 -0.4445101 -0.2712635), wk = 0.0034602 k( 27) = ( 0.2954545 -0.4622905 -0.2821141), wk = 0.0034602 k( 28) = ( 0.3068182 -0.4800709 -0.2929646), wk = 0.0034602 k( 29) = ( 0.3181818 -0.4978513 -0.3038151), wk = 0.0034602 k( 30) = ( 0.3295455 -0.5156317 -0.3146657), wk = 0.0034602 k( 31) = ( 0.3409091 -0.5334121 -0.3255162), wk = 0.0034602 k( 32) = ( 0.3522727 -0.5511925 -0.3363668), wk = 0.0034602 k( 33) = ( 0.3636364 -0.5689729 -0.3472173), wk = 0.0034602 k( 34) = ( 0.3750000 -0.5867533 -0.3580678), wk = 0.0034602 k( 35) = ( 0.3863636 -0.6045337 -0.3689184), wk = 0.0034602 k( 36) = ( 0.3977273 -0.6223141 -0.3797689), wk = 0.0034602 k( 37) = ( 0.4090909 -0.6400945 -0.3906195), wk = 0.0034602 k( 38) = ( 0.4204545 -0.6578749 -0.4014700), wk = 0.0034602 k( 39) = ( 0.4318182 -0.6756553 -0.4123205), wk = 0.0034602 k( 40) = ( 0.4431818 -0.6934357 -0.4231711), wk = 0.0034602 k( 41) = ( 0.4545455 -0.7112161 -0.4340216), wk = 0.0034602 k( 42) = ( 0.4659091 -0.7289965 -0.4448722), wk = 0.0034602 k( 43) = ( 0.4772727 -0.7467769 -0.4557227), wk = 0.0034602 k( 44) = ( 0.4886364 -0.7645573 -0.4665732), wk = 0.0034602 k( 45) = ( 0.5000000 -0.7823377 -0.4774238), wk = 0.0034602 k( 46) = ( 0.5000000 -0.7823377 -0.4774238), wk = 0.0034602 k( 47) = ( 0.5000000 -0.7699888 -0.4976595), wk = 0.0034602 k( 48) = ( 0.5000000 -0.7576399 -0.5178952), wk = 0.0034602 k( 49) = ( 0.5000000 -0.7452910 -0.5381309), wk = 0.0034602 k( 50) = ( 0.5000000 -0.7329421 -0.5583667), wk = 0.0034602 k( 51) = ( 0.5000000 -0.7205932 -0.5786024), wk = 0.0034602 k( 52) = ( 0.5000000 -0.7082443 -0.5988381), wk = 0.0034602 k( 53) = ( 0.5000000 -0.6958954 -0.6190738), wk = 0.0034602 k( 54) = ( 0.5000000 -0.6835465 -0.6393095), wk = 0.0034602 k( 55) = ( 0.5000000 -0.6711976 -0.6595452), wk = 0.0034602 k( 56) = ( 0.5000000 -0.6588487 -0.6797809), wk = 0.0034602 k( 57) = ( 0.5000000 -0.6464998 -0.7000166), wk = 0.0034602 k( 58) = ( 0.5000000 -0.6341509 -0.7202524), wk = 0.0034602 k( 59) = ( 0.5000000 -0.6218019 -0.7404881), wk = 0.0034602 k( 60) = ( 0.5000000 -0.6094530 -0.7607238), wk = 0.0034602 k( 61) = ( 0.5000000 -0.5971041 -0.7809595), wk = 0.0034602 k( 62) = ( 0.5000000 -0.5847553 -0.8011952), wk = 0.0034602 k( 63) = ( 0.5000000 -0.5724064 -0.8214309), wk = 0.0034602 k( 64) = ( 0.5000000 -0.5600574 -0.8416667), wk = 0.0034602 k( 65) = ( 0.5000000 -0.5477085 -0.8619024), wk = 0.0034602 k( 66) = ( 0.5000000 -0.5353596 -0.8821381), wk = 0.0034602 k( 67) = ( 0.5000000 -0.5230107 -0.9023738), wk = 0.0034602 k( 68) = ( 0.5000000 -0.5106618 -0.9226095), wk = 0.0034602 k( 69) = ( 0.5000000 -0.4983129 -0.9428452), wk = 0.0034602 k( 70) = ( 0.5000000 -0.4859640 -0.9630810), wk = 0.0034602 k( 71) = ( 0.5000000 -0.4736151 -0.9833167), wk = 0.0034602 k( 72) = ( 0.5000000 -0.4612662 -1.0035524), wk = 0.0034602 k( 73) = ( 0.5000000 -0.4489173 -1.0237881), wk = 0.0034602 k( 74) = ( 0.5000000 -0.4365684 -1.0440238), wk = 0.0034602 k( 75) = ( 0.8137958 -0.3448585 -0.8656713), wk = 0.0034602 k( 76) = ( 0.8071192 -0.3344119 -0.8453554), wk = 0.0034602 k( 77) = ( 0.8004427 -0.3239654 -0.8250395), wk = 0.0034602 k( 78) = ( 0.7937662 -0.3135188 -0.8047236), wk = 0.0034602 k( 79) = ( 0.7870897 -0.3030722 -0.7844077), wk = 0.0034602 k( 80) = ( 0.7804132 -0.2926257 -0.7640918), wk = 0.0034602 k( 81) = ( 0.7737367 -0.2821791 -0.7437759), wk = 0.0034602 k( 82) = ( 0.7670602 -0.2717325 -0.7234600), wk = 0.0034602 k( 83) = ( 0.7603837 -0.2612860 -0.7031441), wk = 0.0034602 k( 84) = ( 0.7537072 -0.2508394 -0.6828282), wk = 0.0034602 k( 85) = ( 0.7470307 -0.2403928 -0.6625123), wk = 0.0034602 k( 86) = ( 0.7403542 -0.2299463 -0.6421964), wk = 0.0034602 k( 87) = ( 0.7336777 -0.2194997 -0.6218804), wk = 0.0034602 k( 88) = ( 0.7270012 -0.2090532 -0.6015646), wk = 0.0034602 k( 89) = ( 0.7203247 -0.1986066 -0.5812486), wk = 0.0034602 k( 90) = ( 0.7136482 -0.1881600 -0.5609327), wk = 0.0034602 k( 91) = ( 0.7069717 -0.1777135 -0.5406168), wk = 0.0034602 k( 92) = ( 0.7002952 -0.1672669 -0.5203009), wk = 0.0034602 k( 93) = ( 0.6936187 -0.1568203 -0.4999850), wk = 0.0034602 k( 94) = ( 0.6869422 -0.1463738 -0.4796691), wk = 0.0034602 k( 95) = ( 0.6802656 -0.1359272 -0.4593532), wk = 0.0034602 k( 96) = ( 0.6735891 -0.1254806 -0.4390373), wk = 0.0034602 k( 97) = ( 0.6669126 -0.1150341 -0.4187214), wk = 0.0034602 k( 98) = ( 0.6602361 -0.1045875 -0.3984055), wk = 0.0034602 k( 99) = ( 0.6535596 -0.0941410 -0.3780896), wk = 0.0034602 k( 100) = ( 0.6468831 -0.0836944 -0.3577737), wk = 0.0034602 k( 101) = ( 0.6402066 -0.0732478 -0.3374578), wk = 0.0034602 k( 102) = ( 0.6335301 -0.0628013 -0.3171419), wk = 0.0034602 k( 103) = ( 0.6268536 -0.0523547 -0.2968260), wk = 0.0034602 k( 104) = ( 0.6201771 -0.0419081 -0.2765100), wk = 0.0034602 k( 105) = ( 0.6135006 -0.0314616 -0.2561942), wk = 0.0034602 k( 106) = ( 0.6068241 -0.0210150 -0.2358782), wk = 0.0034602 k( 107) = ( 0.6001476 -0.0105684 -0.2155623), wk = 0.0034602 k( 108) = ( 0.5934711 -0.0001219 -0.1952464), wk = 0.0034602 k( 109) = ( 0.5867946 0.0103247 -0.1749305), wk = 0.0034602 k( 110) = ( 0.5801181 0.0207712 -0.1546146), wk = 0.0034602 k( 111) = ( 0.5734416 0.0312178 -0.1342987), wk = 0.0034602 k( 112) = ( 0.5667650 0.0416644 -0.1139828), wk = 0.0034602 k( 113) = ( 0.5600886 0.0521109 -0.0936669), wk = 0.0034602 k( 114) = ( 0.5534120 0.0625575 -0.0733510), wk = 0.0034602 k( 115) = ( 0.5467355 0.0730041 -0.0530351), wk = 0.0034602 k( 116) = ( 0.5400590 0.0834506 -0.0327192), wk = 0.0034602 k( 117) = ( 0.5333825 0.0938972 -0.0124033), wk = 0.0034602 k( 118) = ( 0.5267060 0.1043438 0.0079126), wk = 0.0034602 k( 119) = ( 0.5200295 0.1147903 0.0282285), wk = 0.0034602 k( 120) = ( 0.5133530 0.1252369 0.0485444), wk = 0.0034602 k( 121) = ( 0.5066765 0.1356834 0.0688603), wk = 0.0034602 k( 122) = ( 0.5000000 0.1461300 0.0891762), wk = 0.0034602 k( 123) = ( 0.5000000 0.1461300 0.0891762), wk = 0.0034602 k( 124) = ( 0.4772727 0.1394877 0.0851228), wk = 0.0034602 k( 125) = ( 0.4545455 0.1328455 0.0810693), wk = 0.0034602 k( 126) = ( 0.4318182 0.1262032 0.0770159), wk = 0.0034602 k( 127) = ( 0.4090909 0.1195609 0.0729624), wk = 0.0034602 k( 128) = ( 0.3863636 0.1129186 0.0689089), wk = 0.0034602 k( 129) = ( 0.3636364 0.1062764 0.0648555), wk = 0.0034602 k( 130) = ( 0.3409091 0.0996341 0.0608020), wk = 0.0034602 k( 131) = ( 0.3181818 0.0929918 0.0567485), wk = 0.0034602 k( 132) = ( 0.2954545 0.0863496 0.0526951), wk = 0.0034602 k( 133) = ( 0.2727273 0.0797073 0.0486416), wk = 0.0034602 k( 134) = ( 0.2500000 0.0730650 0.0445881), wk = 0.0034602 k( 135) = ( 0.2272727 0.0664227 0.0405347), wk = 0.0034602 k( 136) = ( 0.2045454 0.0597805 0.0364812), wk = 0.0034602 k( 137) = ( 0.1818182 0.0531382 0.0324277), wk = 0.0034602 k( 138) = ( 0.1590909 0.0464959 0.0283743), wk = 0.0034602 k( 139) = ( 0.1363636 0.0398536 0.0243208), wk = 0.0034602 k( 140) = ( 0.1136364 0.0332114 0.0202673), wk = 0.0034602 k( 141) = ( 0.0909091 0.0265691 0.0162139), wk = 0.0034602 k( 142) = ( 0.0681818 0.0199268 0.0121604), wk = 0.0034602 k( 143) = ( 0.0454546 0.0132845 0.0081069), wk = 0.0034602 k( 144) = ( 0.0227273 0.0066423 0.0040535), wk = 0.0034602 k( 145) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 146) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 147) = ( 0.0067275 -0.0105263 -0.0204710), wk = 0.0034602 k( 148) = ( 0.0134550 -0.0210527 -0.0409421), wk = 0.0034602 k( 149) = ( 0.0201825 -0.0315790 -0.0614132), wk = 0.0034602 k( 150) = ( 0.0269100 -0.0421054 -0.0818842), wk = 0.0034602 k( 151) = ( 0.0336375 -0.0526317 -0.1023553), wk = 0.0034602 k( 152) = ( 0.0403650 -0.0631581 -0.1228263), wk = 0.0034602 k( 153) = ( 0.0470925 -0.0736844 -0.1432974), wk = 0.0034602 k( 154) = ( 0.0538199 -0.0842107 -0.1637684), wk = 0.0034602 k( 155) = ( 0.0605474 -0.0947371 -0.1842395), wk = 0.0034602 k( 156) = ( 0.0672749 -0.1052634 -0.2047106), wk = 0.0034602 k( 157) = ( 0.0740024 -0.1157898 -0.2251816), wk = 0.0034602 k( 158) = ( 0.0807299 -0.1263161 -0.2456527), wk = 0.0034602 k( 159) = ( 0.0874574 -0.1368424 -0.2661237), wk = 0.0034602 k( 160) = ( 0.0941849 -0.1473688 -0.2865948), wk = 0.0034602 k( 161) = ( 0.1009124 -0.1578951 -0.3070658), wk = 0.0034602 k( 162) = ( 0.1076399 -0.1684215 -0.3275369), wk = 0.0034602 k( 163) = ( 0.1143674 -0.1789478 -0.3480080), wk = 0.0034602 k( 164) = ( 0.1210949 -0.1894742 -0.3684790), wk = 0.0034602 k( 165) = ( 0.1278224 -0.2000005 -0.3889500), wk = 0.0034602 k( 166) = ( 0.1345498 -0.2105268 -0.4094211), wk = 0.0034602 k( 167) = ( 0.1412773 -0.2210532 -0.4298922), wk = 0.0034602 k( 168) = ( 0.1480048 -0.2315795 -0.4503632), wk = 0.0034602 k( 169) = ( 0.1547323 -0.2421059 -0.4708343), wk = 0.0034602 k( 170) = ( 0.1614598 -0.2526322 -0.4913053), wk = 0.0034602 k( 171) = ( 0.1681873 -0.2631586 -0.5117764), wk = 0.0034602 k( 172) = ( 0.1749148 -0.2736849 -0.5322474), wk = 0.0034602 k( 173) = ( 0.1816423 -0.2842112 -0.5527185), wk = 0.0034602 k( 174) = ( 0.1883698 -0.2947376 -0.5731896), wk = 0.0034602 k( 175) = ( 0.1950973 -0.3052639 -0.5936606), wk = 0.0034602 k( 176) = ( 0.2018248 -0.3157903 -0.6141317), wk = 0.0034602 k( 177) = ( 0.2085523 -0.3263166 -0.6346027), wk = 0.0034602 k( 178) = ( 0.2152798 -0.3368430 -0.6550738), wk = 0.0034602 k( 179) = ( 0.2220073 -0.3473693 -0.6755448), wk = 0.0034602 k( 180) = ( 0.2287347 -0.3578956 -0.6960159), wk = 0.0034602 k( 181) = ( 0.2354622 -0.3684220 -0.7164869), wk = 0.0034602 k( 182) = ( 0.2421897 -0.3789483 -0.7369580), wk = 0.0034602 k( 183) = ( 0.2489172 -0.3894747 -0.7574290), wk = 0.0034602 k( 184) = ( 0.2556447 -0.4000010 -0.7779001), wk = 0.0034602 k( 185) = ( 0.2623722 -0.4105273 -0.7983711), wk = 0.0034602 k( 186) = ( 0.2690997 -0.4210537 -0.8188422), wk = 0.0034602 k( 187) = ( 0.2758272 -0.4315800 -0.8393133), wk = 0.0034602 k( 188) = ( 0.2825547 -0.4421064 -0.8597843), wk = 0.0034602 k( 189) = ( 0.2892822 -0.4526327 -0.8802554), wk = 0.0034602 k( 190) = ( 0.2960097 -0.4631591 -0.9007264), wk = 0.0034602 k( 191) = ( 0.3027372 -0.4736854 -0.9211975), wk = 0.0034602 k( 192) = ( 0.3094647 -0.4842117 -0.9416685), wk = 0.0034602 k( 193) = ( 0.3161922 -0.4947381 -0.9621396), wk = 0.0034602 k( 194) = ( 0.3229197 -0.5052644 -0.9826107), wk = 0.0034602 k( 195) = ( 0.3296471 -0.5157908 -1.0030817), wk = 0.0034602 k( 196) = ( 0.3363746 -0.5263171 -1.0235527), wk = 0.0034602 k( 197) = ( 0.3431021 -0.5368435 -1.0440238), wk = 0.0034602 k( 198) = ( 0.6568979 -0.3907134 -0.9548476), wk = 0.0034602 k( 199) = ( 0.6503605 -0.3683450 -0.9548476), wk = 0.0034602 k( 200) = ( 0.6438230 -0.3459765 -0.9548476), wk = 0.0034602 k( 201) = ( 0.6372856 -0.3236080 -0.9548476), wk = 0.0034602 k( 202) = ( 0.6307482 -0.3012395 -0.9548476), wk = 0.0034602 k( 203) = ( 0.6242108 -0.2788711 -0.9548476), wk = 0.0034602 k( 204) = ( 0.6176734 -0.2565026 -0.9548476), wk = 0.0034602 k( 205) = ( 0.6111360 -0.2341341 -0.9548476), wk = 0.0034602 k( 206) = ( 0.6045986 -0.2117656 -0.9548476), wk = 0.0034602 k( 207) = ( 0.5980612 -0.1893971 -0.9548476), wk = 0.0034602 k( 208) = ( 0.5915238 -0.1670287 -0.9548476), wk = 0.0034602 k( 209) = ( 0.5849863 -0.1446602 -0.9548476), wk = 0.0034602 k( 210) = ( 0.5784489 -0.1222917 -0.9548476), wk = 0.0034602 k( 211) = ( 0.5719115 -0.0999232 -0.9548476), wk = 0.0034602 k( 212) = ( 0.5653741 -0.0775548 -0.9548476), wk = 0.0034602 k( 213) = ( 0.5588367 -0.0551863 -0.9548476), wk = 0.0034602 k( 214) = ( 0.5522993 -0.0328178 -0.9548476), wk = 0.0034602 k( 215) = ( 0.5457619 -0.0104493 -0.9548476), wk = 0.0034602 k( 216) = ( 0.5392245 0.0119191 -0.9548476), wk = 0.0034602 k( 217) = ( 0.5326871 0.0342876 -0.9548476), wk = 0.0034602 k( 218) = ( 0.5261497 0.0566561 -0.9548476), wk = 0.0034602 k( 219) = ( 0.5196122 0.0790246 -0.9548476), wk = 0.0034602 k( 220) = ( 0.5130748 0.1013931 -0.9548476), wk = 0.0034602 k( 221) = ( 0.5065374 0.1237615 -0.9548476), wk = 0.0034602 k( 222) = ( 0.5000000 0.1461300 -0.9548476), wk = 0.0034602 k( 223) = ( 0.5000000 0.1461300 -0.9548476), wk = 0.0034602 k( 224) = ( 0.5196122 0.1518619 -0.9437005), wk = 0.0034602 k( 225) = ( 0.5392245 0.1575937 -0.9325535), wk = 0.0034602 k( 226) = ( 0.5588367 0.1633256 -0.9214065), wk = 0.0034602 k( 227) = ( 0.5784489 0.1690575 -0.9102594), wk = 0.0034602 k( 228) = ( 0.5980612 0.1747894 -0.8991124), wk = 0.0034602 k( 229) = ( 0.6176734 0.1805212 -0.8879654), wk = 0.0034602 k( 230) = ( 0.6372856 0.1862531 -0.8768184), wk = 0.0034602 k( 231) = ( 0.6568979 0.1919850 -0.8656713), wk = 0.0034602 k( 232) = ( 0.6568979 0.1919850 -0.8656713), wk = 0.0034602 k( 233) = ( 0.6530711 0.1908666 -0.8423824), wk = 0.0034602 k( 234) = ( 0.6492443 0.1897482 -0.8190934), wk = 0.0034602 k( 235) = ( 0.6454175 0.1886297 -0.7958044), wk = 0.0034602 k( 236) = ( 0.6415908 0.1875113 -0.7725155), wk = 0.0034602 k( 237) = ( 0.6377640 0.1863929 -0.7492265), wk = 0.0034602 k( 238) = ( 0.6339372 0.1852745 -0.7259375), wk = 0.0034602 k( 239) = ( 0.6301104 0.1841561 -0.7026486), wk = 0.0034602 k( 240) = ( 0.6262836 0.1830377 -0.6793596), wk = 0.0034602 k( 241) = ( 0.6224569 0.1819193 -0.6560706), wk = 0.0034602 k( 242) = ( 0.6186301 0.1808008 -0.6327817), wk = 0.0034602 k( 243) = ( 0.6148033 0.1796824 -0.6094927), wk = 0.0034602 k( 244) = ( 0.6109765 0.1785640 -0.5862037), wk = 0.0034602 k( 245) = ( 0.6071498 0.1774456 -0.5629148), wk = 0.0034602 k( 246) = ( 0.6033230 0.1763272 -0.5396258), wk = 0.0034602 k( 247) = ( 0.5994962 0.1752088 -0.5163368), wk = 0.0034602 k( 248) = ( 0.5956694 0.1740904 -0.4930479), wk = 0.0034602 k( 249) = ( 0.5918427 0.1729719 -0.4697589), wk = 0.0034602 k( 250) = ( 0.5880159 0.1718535 -0.4464699), wk = 0.0034602 k( 251) = ( 0.5841891 0.1707351 -0.4231810), wk = 0.0034602 k( 252) = ( 0.5803623 0.1696167 -0.3998920), wk = 0.0034602 k( 253) = ( 0.5765356 0.1684983 -0.3766031), wk = 0.0034602 k( 254) = ( 0.5727088 0.1673799 -0.3533141), wk = 0.0034602 k( 255) = ( 0.5688820 0.1662615 -0.3300251), wk = 0.0034602 k( 256) = ( 0.5650552 0.1651430 -0.3067362), wk = 0.0034602 k( 257) = ( 0.5612284 0.1640246 -0.2834472), wk = 0.0034602 k( 258) = ( 0.5574017 0.1629062 -0.2601582), wk = 0.0034602 k( 259) = ( 0.5535749 0.1617878 -0.2368693), wk = 0.0034602 k( 260) = ( 0.5497481 0.1606694 -0.2135803), wk = 0.0034602 k( 261) = ( 0.5459213 0.1595510 -0.1902913), wk = 0.0034602 k( 262) = ( 0.5420945 0.1584326 -0.1670024), wk = 0.0034602 k( 263) = ( 0.5382678 0.1573141 -0.1437134), wk = 0.0034602 k( 264) = ( 0.5344410 0.1561957 -0.1204244), wk = 0.0034602 k( 265) = ( 0.5306142 0.1550773 -0.0971355), wk = 0.0034602 k( 266) = ( 0.5267874 0.1539589 -0.0738465), wk = 0.0034602 k( 267) = ( 0.5229607 0.1528405 -0.0505575), wk = 0.0034602 k( 268) = ( 0.5191339 0.1517221 -0.0272686), wk = 0.0034602 k( 269) = ( 0.5153071 0.1506037 -0.0039796), wk = 0.0034602 k( 270) = ( 0.5114803 0.1494852 0.0193094), wk = 0.0034602 k( 271) = ( 0.5076536 0.1483668 0.0425983), wk = 0.0034602 k( 272) = ( 0.5038268 0.1472484 0.0658873), wk = 0.0034602 k( 273) = ( 0.5000000 0.1461300 0.0891762), wk = 0.0034602 k( 274) = ( 0.5000000 -0.7823377 -0.4774238), wk = 0.0034602 k( 275) = ( 0.5209197 -0.7725957 -0.4714787), wk = 0.0034602 k( 276) = ( 0.5418394 -0.7628537 -0.4655336), wk = 0.0034602 k( 277) = ( 0.5627591 -0.7531117 -0.4595885), wk = 0.0034602 k( 278) = ( 0.5836789 -0.7433697 -0.4536435), wk = 0.0034602 k( 279) = ( 0.6045986 -0.7336277 -0.4476984), wk = 0.0034602 k( 280) = ( 0.6255183 -0.7238857 -0.4417533), wk = 0.0034602 k( 281) = ( 0.6464380 -0.7141437 -0.4358082), wk = 0.0034602 k( 282) = ( 0.6673577 -0.7044017 -0.4298631), wk = 0.0034602 k( 283) = ( 0.6882774 -0.6946597 -0.4239180), wk = 0.0034602 k( 284) = ( 0.7091972 -0.6849177 -0.4179729), wk = 0.0034602 k( 285) = ( 0.7301169 -0.6751757 -0.4120279), wk = 0.0034602 k( 286) = ( 0.7510366 -0.6654337 -0.4060828), wk = 0.0034602 k( 287) = ( 0.7719563 -0.6556917 -0.4001377), wk = 0.0034602 k( 288) = ( 0.7928760 -0.6459497 -0.3941926), wk = 0.0034602 k( 289) = ( 0.8137958 -0.6362077 -0.3882475), wk = 0.0034602 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 2) = ( 0.0113636 -0.0000000 -0.0000000), wk = 0.0034602 k( 3) = ( 0.0227273 0.0000000 -0.0000000), wk = 0.0034602 k( 4) = ( 0.0340909 -0.0000000 0.0000000), wk = 0.0034602 k( 5) = ( 0.0454546 0.0000000 0.0000000), wk = 0.0034602 k( 6) = ( 0.0568182 -0.0000000 -0.0000000), wk = 0.0034602 k( 7) = ( 0.0681818 -0.0000000 0.0000000), wk = 0.0034602 k( 8) = ( 0.0795455 0.0000000 0.0000000), wk = 0.0034602 k( 9) = ( 0.0909091 0.0000000 0.0000000), wk = 0.0034602 k( 10) = ( 0.1022727 0.0000000 -0.0000000), wk = 0.0034602 k( 11) = ( 0.1136364 -0.0000000 -0.0000000), wk = 0.0034602 k( 12) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0034602 k( 13) = ( 0.1363636 -0.0000000 0.0000000), wk = 0.0034602 k( 14) = ( 0.1477273 0.0000000 0.0000000), wk = 0.0034602 k( 15) = ( 0.1590909 -0.0000000 -0.0000000), wk = 0.0034602 k( 16) = ( 0.1704546 0.0000000 0.0000000), wk = 0.0034602 k( 17) = ( 0.1818182 0.0000000 0.0000000), wk = 0.0034602 k( 18) = ( 0.1931818 -0.0000000 -0.0000000), wk = 0.0034602 k( 19) = ( 0.2045454 0.0000000 -0.0000000), wk = 0.0034602 k( 20) = ( 0.2159091 0.0000000 0.0000000), wk = 0.0034602 k( 21) = ( 0.2272727 0.0000000 -0.0000000), wk = 0.0034602 k( 22) = ( 0.2386364 0.0000000 -0.0000000), wk = 0.0034602 k( 23) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0034602 k( 24) = ( 0.2613636 -0.0000000 -0.0000000), wk = 0.0034602 k( 25) = ( 0.2727273 -0.0000000 -0.0000000), wk = 0.0034602 k( 26) = ( 0.2840909 0.0000000 -0.0000000), wk = 0.0034602 k( 27) = ( 0.2954545 -0.0000000 -0.0000000), wk = 0.0034602 k( 28) = ( 0.3068182 -0.0000000 0.0000000), wk = 0.0034602 k( 29) = ( 0.3181818 -0.0000000 -0.0000000), wk = 0.0034602 k( 30) = ( 0.3295455 -0.0000000 0.0000000), wk = 0.0034602 k( 31) = ( 0.3409091 0.0000000 -0.0000000), wk = 0.0034602 k( 32) = ( 0.3522727 0.0000000 0.0000000), wk = 0.0034602 k( 33) = ( 0.3636364 0.0000000 0.0000000), wk = 0.0034602 k( 34) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0034602 k( 35) = ( 0.3863636 -0.0000000 -0.0000000), wk = 0.0034602 k( 36) = ( 0.3977273 -0.0000000 -0.0000000), wk = 0.0034602 k( 37) = ( 0.4090909 0.0000000 0.0000000), wk = 0.0034602 k( 38) = ( 0.4204545 -0.0000000 -0.0000000), wk = 0.0034602 k( 39) = ( 0.4318182 0.0000000 0.0000000), wk = 0.0034602 k( 40) = ( 0.4431818 0.0000000 -0.0000000), wk = 0.0034602 k( 41) = ( 0.4545455 0.0000000 0.0000000), wk = 0.0034602 k( 42) = ( 0.4659091 -0.0000000 -0.0000000), wk = 0.0034602 k( 43) = ( 0.4772727 0.0000000 -0.0000000), wk = 0.0034602 k( 44) = ( 0.4886364 0.0000000 -0.0000000), wk = 0.0034602 k( 45) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0034602 k( 46) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0034602 k( 47) = ( 0.5000000 0.0066502 -0.0066502), wk = 0.0034602 k( 48) = ( 0.5000000 0.0133003 -0.0133003), wk = 0.0034602 k( 49) = ( 0.5000000 0.0199505 -0.0199505), wk = 0.0034602 k( 50) = ( 0.5000000 0.0266006 -0.0266006), wk = 0.0034602 k( 51) = ( 0.5000000 0.0332508 -0.0332508), wk = 0.0034602 k( 52) = ( 0.5000000 0.0399009 -0.0399009), wk = 0.0034602 k( 53) = ( 0.5000000 0.0465511 -0.0465511), wk = 0.0034602 k( 54) = ( 0.5000000 0.0532012 -0.0532012), wk = 0.0034602 k( 55) = ( 0.5000000 0.0598514 -0.0598514), wk = 0.0034602 k( 56) = ( 0.5000000 0.0665015 -0.0665015), wk = 0.0034602 k( 57) = ( 0.5000000 0.0731517 -0.0731517), wk = 0.0034602 k( 58) = ( 0.5000000 0.0798018 -0.0798018), wk = 0.0034602 k( 59) = ( 0.5000000 0.0864520 -0.0864520), wk = 0.0034602 k( 60) = ( 0.5000000 0.0931021 -0.0931021), wk = 0.0034602 k( 61) = ( 0.5000000 0.0997523 -0.0997523), wk = 0.0034602 k( 62) = ( 0.5000000 0.1064024 -0.1064024), wk = 0.0034602 k( 63) = ( 0.5000000 0.1130526 -0.1130526), wk = 0.0034602 k( 64) = ( 0.5000000 0.1197027 -0.1197027), wk = 0.0034602 k( 65) = ( 0.5000000 0.1263529 -0.1263529), wk = 0.0034602 k( 66) = ( 0.5000000 0.1330030 -0.1330030), wk = 0.0034602 k( 67) = ( 0.5000000 0.1396532 -0.1396532), wk = 0.0034602 k( 68) = ( 0.5000000 0.1463033 -0.1463033), wk = 0.0034602 k( 69) = ( 0.5000000 0.1529535 -0.1529535), wk = 0.0034602 k( 70) = ( 0.5000000 0.1596036 -0.1596037), wk = 0.0034602 k( 71) = ( 0.5000000 0.1662538 -0.1662538), wk = 0.0034602 k( 72) = ( 0.5000000 0.1729040 -0.1729040), wk = 0.0034602 k( 73) = ( 0.5000000 0.1795541 -0.1795541), wk = 0.0034602 k( 74) = ( 0.5000000 0.1862042 -0.1862043), wk = 0.0034602 k( 75) = ( 0.8137958 0.5000000 0.1862043), wk = 0.0034602 k( 76) = ( 0.8071192 0.5000000 0.1928808), wk = 0.0034602 k( 77) = ( 0.8004427 0.5000000 0.1995573), wk = 0.0034602 k( 78) = ( 0.7937662 0.5000000 0.2062338), wk = 0.0034602 k( 79) = ( 0.7870897 0.5000000 0.2129103), wk = 0.0034602 k( 80) = ( 0.7804132 0.5000000 0.2195868), wk = 0.0034602 k( 81) = ( 0.7737367 0.5000000 0.2262633), wk = 0.0034602 k( 82) = ( 0.7670602 0.5000000 0.2329398), wk = 0.0034602 k( 83) = ( 0.7603837 0.5000000 0.2396163), wk = 0.0034602 k( 84) = ( 0.7537072 0.5000000 0.2462928), wk = 0.0034602 k( 85) = ( 0.7470307 0.5000000 0.2529693), wk = 0.0034602 k( 86) = ( 0.7403542 0.5000000 0.2596458), wk = 0.0034602 k( 87) = ( 0.7336777 0.5000000 0.2663223), wk = 0.0034602 k( 88) = ( 0.7270012 0.5000000 0.2729988), wk = 0.0034602 k( 89) = ( 0.7203247 0.5000000 0.2796753), wk = 0.0034602 k( 90) = ( 0.7136482 0.5000000 0.2863518), wk = 0.0034602 k( 91) = ( 0.7069717 0.5000000 0.2930283), wk = 0.0034602 k( 92) = ( 0.7002952 0.5000000 0.2997048), wk = 0.0034602 k( 93) = ( 0.6936187 0.5000000 0.3063814), wk = 0.0034602 k( 94) = ( 0.6869422 0.5000000 0.3130579), wk = 0.0034602 k( 95) = ( 0.6802656 0.5000000 0.3197344), wk = 0.0034602 k( 96) = ( 0.6735891 0.5000000 0.3264109), wk = 0.0034602 k( 97) = ( 0.6669126 0.5000000 0.3330874), wk = 0.0034602 k( 98) = ( 0.6602361 0.5000000 0.3397639), wk = 0.0034602 k( 99) = ( 0.6535596 0.5000000 0.3464404), wk = 0.0034602 k( 100) = ( 0.6468831 0.5000000 0.3531169), wk = 0.0034602 k( 101) = ( 0.6402066 0.5000000 0.3597934), wk = 0.0034602 k( 102) = ( 0.6335301 0.5000000 0.3664699), wk = 0.0034602 k( 103) = ( 0.6268536 0.5000000 0.3731464), wk = 0.0034602 k( 104) = ( 0.6201771 0.5000000 0.3798229), wk = 0.0034602 k( 105) = ( 0.6135006 0.5000000 0.3864994), wk = 0.0034602 k( 106) = ( 0.6068241 0.5000000 0.3931759), wk = 0.0034602 k( 107) = ( 0.6001476 0.5000000 0.3998524), wk = 0.0034602 k( 108) = ( 0.5934711 0.5000000 0.4065289), wk = 0.0034602 k( 109) = ( 0.5867946 0.5000000 0.4132054), wk = 0.0034602 k( 110) = ( 0.5801181 0.5000000 0.4198819), wk = 0.0034602 k( 111) = ( 0.5734416 0.5000000 0.4265584), wk = 0.0034602 k( 112) = ( 0.5667650 0.5000000 0.4332350), wk = 0.0034602 k( 113) = ( 0.5600886 0.5000000 0.4399115), wk = 0.0034602 k( 114) = ( 0.5534120 0.5000000 0.4465880), wk = 0.0034602 k( 115) = ( 0.5467355 0.5000000 0.4532645), wk = 0.0034602 k( 116) = ( 0.5400590 0.5000000 0.4599410), wk = 0.0034602 k( 117) = ( 0.5333825 0.5000000 0.4666175), wk = 0.0034602 k( 118) = ( 0.5267060 0.5000000 0.4732940), wk = 0.0034602 k( 119) = ( 0.5200295 0.5000000 0.4799705), wk = 0.0034602 k( 120) = ( 0.5133530 0.5000000 0.4866470), wk = 0.0034602 k( 121) = ( 0.5066765 0.5000000 0.4933235), wk = 0.0034602 k( 122) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034602 k( 123) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034602 k( 124) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0034602 k( 125) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0034602 k( 126) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0034602 k( 127) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0034602 k( 128) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0034602 k( 129) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0034602 k( 130) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0034602 k( 131) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0034602 k( 132) = ( 0.2954545 0.2954545 0.2954545), wk = 0.0034602 k( 133) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0034602 k( 134) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034602 k( 135) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0034602 k( 136) = ( 0.2045454 0.2045454 0.2045454), wk = 0.0034602 k( 137) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0034602 k( 138) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0034602 k( 139) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0034602 k( 140) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0034602 k( 141) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0034602 k( 142) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0034602 k( 143) = ( 0.0454546 0.0454546 0.0454546), wk = 0.0034602 k( 144) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0034602 k( 145) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 146) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034602 k( 147) = ( 0.0067275 0.0000000 -0.0067275), wk = 0.0034602 k( 148) = ( 0.0134550 0.0000000 -0.0134550), wk = 0.0034602 k( 149) = ( 0.0201825 -0.0000000 -0.0201825), wk = 0.0034602 k( 150) = ( 0.0269100 0.0000000 -0.0269100), wk = 0.0034602 k( 151) = ( 0.0336375 0.0000000 -0.0336375), wk = 0.0034602 k( 152) = ( 0.0403650 -0.0000000 -0.0403650), wk = 0.0034602 k( 153) = ( 0.0470925 0.0000000 -0.0470925), wk = 0.0034602 k( 154) = ( 0.0538199 0.0000000 -0.0538199), wk = 0.0034602 k( 155) = ( 0.0605474 0.0000000 -0.0605474), wk = 0.0034602 k( 156) = ( 0.0672749 -0.0000000 -0.0672749), wk = 0.0034602 k( 157) = ( 0.0740024 -0.0000000 -0.0740024), wk = 0.0034602 k( 158) = ( 0.0807299 -0.0000000 -0.0807299), wk = 0.0034602 k( 159) = ( 0.0874574 0.0000000 -0.0874574), wk = 0.0034602 k( 160) = ( 0.0941849 0.0000000 -0.0941849), wk = 0.0034602 k( 161) = ( 0.1009124 -0.0000000 -0.1009124), wk = 0.0034602 k( 162) = ( 0.1076399 0.0000000 -0.1076399), wk = 0.0034602 k( 163) = ( 0.1143674 -0.0000000 -0.1143674), wk = 0.0034602 k( 164) = ( 0.1210949 -0.0000000 -0.1210949), wk = 0.0034602 k( 165) = ( 0.1278224 0.0000000 -0.1278224), wk = 0.0034602 k( 166) = ( 0.1345498 0.0000000 -0.1345498), wk = 0.0034602 k( 167) = ( 0.1412773 0.0000000 -0.1412773), wk = 0.0034602 k( 168) = ( 0.1480048 -0.0000000 -0.1480048), wk = 0.0034602 k( 169) = ( 0.1547323 0.0000000 -0.1547323), wk = 0.0034602 k( 170) = ( 0.1614598 -0.0000000 -0.1614598), wk = 0.0034602 k( 171) = ( 0.1681873 0.0000000 -0.1681873), wk = 0.0034602 k( 172) = ( 0.1749148 0.0000000 -0.1749148), wk = 0.0034602 k( 173) = ( 0.1816423 0.0000000 -0.1816423), wk = 0.0034602 k( 174) = ( 0.1883698 0.0000000 -0.1883698), wk = 0.0034602 k( 175) = ( 0.1950973 -0.0000000 -0.1950973), wk = 0.0034602 k( 176) = ( 0.2018248 -0.0000000 -0.2018248), wk = 0.0034602 k( 177) = ( 0.2085523 -0.0000000 -0.2085523), wk = 0.0034602 k( 178) = ( 0.2152798 0.0000000 -0.2152798), wk = 0.0034602 k( 179) = ( 0.2220073 0.0000000 -0.2220073), wk = 0.0034602 k( 180) = ( 0.2287347 0.0000000 -0.2287347), wk = 0.0034602 k( 181) = ( 0.2354622 0.0000000 -0.2354622), wk = 0.0034602 k( 182) = ( 0.2421897 -0.0000000 -0.2421897), wk = 0.0034602 k( 183) = ( 0.2489172 -0.0000000 -0.2489172), wk = 0.0034602 k( 184) = ( 0.2556447 0.0000000 -0.2556447), wk = 0.0034602 k( 185) = ( 0.2623722 0.0000000 -0.2623722), wk = 0.0034602 k( 186) = ( 0.2690997 0.0000000 -0.2690997), wk = 0.0034602 k( 187) = ( 0.2758272 0.0000000 -0.2758272), wk = 0.0034602 k( 188) = ( 0.2825547 -0.0000000 -0.2825547), wk = 0.0034602 k( 189) = ( 0.2892822 0.0000000 -0.2892822), wk = 0.0034602 k( 190) = ( 0.2960097 -0.0000000 -0.2960097), wk = 0.0034602 k( 191) = ( 0.3027372 0.0000000 -0.3027372), wk = 0.0034602 k( 192) = ( 0.3094647 0.0000000 -0.3094647), wk = 0.0034602 k( 193) = ( 0.3161922 -0.0000000 -0.3161922), wk = 0.0034602 k( 194) = ( 0.3229197 -0.0000000 -0.3229197), wk = 0.0034602 k( 195) = ( 0.3296471 -0.0000000 -0.3296471), wk = 0.0034602 k( 196) = ( 0.3363746 -0.0000000 -0.3363746), wk = 0.0034602 k( 197) = ( 0.3431021 0.0000000 -0.3431021), wk = 0.0034602 k( 198) = ( 0.6568979 0.3431021 -0.0000000), wk = 0.0034602 k( 199) = ( 0.6503605 0.3496395 -0.0000000), wk = 0.0034602 k( 200) = ( 0.6438230 0.3561769 -0.0000000), wk = 0.0034602 k( 201) = ( 0.6372856 0.3627144 -0.0000000), wk = 0.0034602 k( 202) = ( 0.6307482 0.3692518 -0.0000000), wk = 0.0034602 k( 203) = ( 0.6242108 0.3757892 -0.0000000), wk = 0.0034602 k( 204) = ( 0.6176734 0.3823266 -0.0000000), wk = 0.0034602 k( 205) = ( 0.6111360 0.3888640 -0.0000000), wk = 0.0034602 k( 206) = ( 0.6045986 0.3954014 -0.0000000), wk = 0.0034602 k( 207) = ( 0.5980612 0.4019388 -0.0000000), wk = 0.0034602 k( 208) = ( 0.5915238 0.4084762 -0.0000000), wk = 0.0034602 k( 209) = ( 0.5849863 0.4150137 -0.0000000), wk = 0.0034602 k( 210) = ( 0.5784489 0.4215511 -0.0000000), wk = 0.0034602 k( 211) = ( 0.5719115 0.4280885 -0.0000000), wk = 0.0034602 k( 212) = ( 0.5653741 0.4346259 -0.0000000), wk = 0.0034602 k( 213) = ( 0.5588367 0.4411633 -0.0000000), wk = 0.0034602 k( 214) = ( 0.5522993 0.4477007 -0.0000000), wk = 0.0034602 k( 215) = ( 0.5457619 0.4542381 -0.0000000), wk = 0.0034602 k( 216) = ( 0.5392245 0.4607755 -0.0000000), wk = 0.0034602 k( 217) = ( 0.5326871 0.4673129 -0.0000000), wk = 0.0034602 k( 218) = ( 0.5261497 0.4738503 -0.0000000), wk = 0.0034602 k( 219) = ( 0.5196122 0.4803878 -0.0000000), wk = 0.0034602 k( 220) = ( 0.5130748 0.4869252 -0.0000000), wk = 0.0034602 k( 221) = ( 0.5065374 0.4934626 -0.0000000), wk = 0.0034602 k( 222) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0034602 k( 223) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0034602 k( 224) = ( 0.5196122 0.5196122 0.0232755), wk = 0.0034602 k( 225) = ( 0.5392245 0.5392245 0.0465511), wk = 0.0034602 k( 226) = ( 0.5588367 0.5588367 0.0698266), wk = 0.0034602 k( 227) = ( 0.5784489 0.5784489 0.0931021), wk = 0.0034602 k( 228) = ( 0.5980612 0.5980612 0.1163777), wk = 0.0034602 k( 229) = ( 0.6176734 0.6176734 0.1396532), wk = 0.0034602 k( 230) = ( 0.6372856 0.6372856 0.1629287), wk = 0.0034602 k( 231) = ( 0.6568979 0.6568979 0.1862042), wk = 0.0034602 k( 232) = ( 0.6568979 0.6568979 0.1862042), wk = 0.0034602 k( 233) = ( 0.6530711 0.6530711 0.1938578), wk = 0.0034602 k( 234) = ( 0.6492443 0.6492443 0.2015114), wk = 0.0034602 k( 235) = ( 0.6454175 0.6454175 0.2091649), wk = 0.0034602 k( 236) = ( 0.6415908 0.6415908 0.2168185), wk = 0.0034602 k( 237) = ( 0.6377640 0.6377640 0.2244720), wk = 0.0034602 k( 238) = ( 0.6339372 0.6339372 0.2321256), wk = 0.0034602 k( 239) = ( 0.6301104 0.6301104 0.2397791), wk = 0.0034602 k( 240) = ( 0.6262836 0.6262836 0.2474327), wk = 0.0034602 k( 241) = ( 0.6224569 0.6224569 0.2550862), wk = 0.0034602 k( 242) = ( 0.6186301 0.6186301 0.2627398), wk = 0.0034602 k( 243) = ( 0.6148033 0.6148033 0.2703934), wk = 0.0034602 k( 244) = ( 0.6109765 0.6109765 0.2780469), wk = 0.0034602 k( 245) = ( 0.6071498 0.6071498 0.2857005), wk = 0.0034602 k( 246) = ( 0.6033230 0.6033230 0.2933540), wk = 0.0034602 k( 247) = ( 0.5994962 0.5994962 0.3010076), wk = 0.0034602 k( 248) = ( 0.5956694 0.5956694 0.3086611), wk = 0.0034602 k( 249) = ( 0.5918427 0.5918427 0.3163147), wk = 0.0034602 k( 250) = ( 0.5880159 0.5880159 0.3239682), wk = 0.0034602 k( 251) = ( 0.5841891 0.5841891 0.3316218), wk = 0.0034602 k( 252) = ( 0.5803623 0.5803623 0.3392753), wk = 0.0034602 k( 253) = ( 0.5765356 0.5765356 0.3469289), wk = 0.0034602 k( 254) = ( 0.5727088 0.5727088 0.3545825), wk = 0.0034602 k( 255) = ( 0.5688820 0.5688820 0.3622360), wk = 0.0034602 k( 256) = ( 0.5650552 0.5650552 0.3698896), wk = 0.0034602 k( 257) = ( 0.5612284 0.5612284 0.3775431), wk = 0.0034602 k( 258) = ( 0.5574017 0.5574017 0.3851967), wk = 0.0034602 k( 259) = ( 0.5535749 0.5535749 0.3928502), wk = 0.0034602 k( 260) = ( 0.5497481 0.5497481 0.4005038), wk = 0.0034602 k( 261) = ( 0.5459213 0.5459213 0.4081573), wk = 0.0034602 k( 262) = ( 0.5420945 0.5420945 0.4158109), wk = 0.0034602 k( 263) = ( 0.5382678 0.5382678 0.4234645), wk = 0.0034602 k( 264) = ( 0.5344410 0.5344410 0.4311180), wk = 0.0034602 k( 265) = ( 0.5306142 0.5306142 0.4387716), wk = 0.0034602 k( 266) = ( 0.5267874 0.5267874 0.4464251), wk = 0.0034602 k( 267) = ( 0.5229607 0.5229607 0.4540787), wk = 0.0034602 k( 268) = ( 0.5191339 0.5191339 0.4617322), wk = 0.0034602 k( 269) = ( 0.5153071 0.5153071 0.4693858), wk = 0.0034602 k( 270) = ( 0.5114803 0.5114803 0.4770393), wk = 0.0034602 k( 271) = ( 0.5076536 0.5076536 0.4846929), wk = 0.0034602 k( 272) = ( 0.5038268 0.5038268 0.4923464), wk = 0.0034602 k( 273) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034602 k( 274) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0034602 k( 275) = ( 0.5209197 0.0228735 0.0228735), wk = 0.0034602 k( 276) = ( 0.5418394 0.0457470 0.0457469), wk = 0.0034602 k( 277) = ( 0.5627591 0.0686204 0.0686204), wk = 0.0034602 k( 278) = ( 0.5836789 0.0914939 0.0914939), wk = 0.0034602 k( 279) = ( 0.6045986 0.1143674 0.1143674), wk = 0.0034602 k( 280) = ( 0.6255183 0.1372408 0.1372408), wk = 0.0034602 k( 281) = ( 0.6464380 0.1601143 0.1601143), wk = 0.0034602 k( 282) = ( 0.6673577 0.1829878 0.1829878), wk = 0.0034602 k( 283) = ( 0.6882774 0.2058613 0.2058613), wk = 0.0034602 k( 284) = ( 0.7091972 0.2287347 0.2287347), wk = 0.0034602 k( 285) = ( 0.7301169 0.2516082 0.2516082), wk = 0.0034602 k( 286) = ( 0.7510366 0.2744817 0.2744817), wk = 0.0034602 k( 287) = ( 0.7719563 0.2973552 0.2973552), wk = 0.0034602 k( 288) = ( 0.7928760 0.3202287 0.3202287), wk = 0.0034602 k( 289) = ( 0.8137958 0.3431021 0.3431021), wk = 0.0034602 Dense grid: 58535 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 30753 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 224, 34) NL pseudopotentials 0.17 Mb ( 112, 102) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.01 Mb ( 1626) G-vector shells 0.01 Mb ( 1351) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.46 Mb ( 224, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.11 Mb ( 102, 2, 34) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./ZnI2.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.8 secs Computing kpt #: 2 total cpu time spent up to now is 3.1 secs Computing kpt #: 3 total cpu time spent up to now is 3.4 secs Computing kpt #: 4 total cpu time spent up to now is 3.7 secs Computing kpt #: 5 total cpu time spent up to now is 4.1 secs Computing kpt #: 6 total cpu time spent up to now is 4.4 secs Computing kpt #: 7 total cpu time spent up to now is 4.7 secs Computing kpt #: 8 total cpu time spent up to now is 5.0 secs Computing kpt #: 9 total cpu time spent up to now is 5.4 secs Computing kpt #: 10 total cpu time spent up to now is 5.7 secs Computing kpt #: 11 total cpu time spent up to now is 6.0 secs Computing kpt #: 12 total cpu time spent up to now is 6.3 secs Computing kpt #: 13 total cpu time spent up to now is 6.6 secs Computing kpt #: 14 total cpu time spent up to now is 7.0 secs Computing kpt #: 15 total cpu time spent up to now is 7.3 secs Computing kpt #: 16 total cpu time spent up to now is 7.6 secs Computing kpt #: 17 total cpu time spent up to now is 8.0 secs Computing kpt #: 18 total cpu time spent up to now is 8.3 secs Computing kpt #: 19 total cpu time spent up to now is 8.6 secs Computing kpt #: 20 total cpu time spent up to now is 9.0 secs Computing kpt #: 21 total cpu time spent up to now is 9.3 secs Computing kpt #: 22 total cpu time spent up to now is 9.6 secs Computing kpt #: 23 total cpu time spent up to now is 10.0 secs Computing kpt #: 24 total cpu time spent up to now is 10.3 secs Computing kpt #: 25 total cpu time spent up to now is 10.7 secs Computing kpt #: 26 total cpu time spent up to now is 11.0 secs Computing kpt #: 27 total cpu time spent up to now is 11.4 secs Computing kpt #: 28 total cpu time spent up to now is 11.8 secs Computing kpt #: 29 total cpu time spent up to now is 12.1 secs Computing kpt #: 30 total cpu time spent up to now is 12.5 secs Computing kpt #: 31 total cpu time spent up to now is 12.8 secs Computing kpt #: 32 total cpu time spent up to now is 13.2 secs Computing kpt #: 33 total cpu time spent up to now is 13.6 secs Computing kpt #: 34 total cpu time spent up to now is 14.0 secs Computing kpt #: 35 total cpu time spent up to now is 14.3 secs Computing kpt #: 36 total cpu time spent up to now is 14.7 secs Computing kpt #: 37 total cpu time spent up to now is 15.1 secs Computing kpt #: 38 total cpu time spent up to now is 15.5 secs Computing kpt #: 39 total cpu time spent up to now is 15.8 secs Computing kpt #: 40 total cpu time spent up to now is 16.2 secs Computing kpt #: 41 total cpu time spent up to now is 16.6 secs Computing kpt #: 42 total cpu time spent up to now is 17.0 secs Computing kpt #: 43 total cpu time spent up to now is 17.3 secs Computing kpt #: 44 total cpu time spent up to now is 17.7 secs Computing kpt #: 45 total cpu time spent up to now is 18.1 secs Computing kpt #: 46 total cpu time spent up to now is 18.4 secs Computing kpt #: 47 total cpu time spent up to now is 18.8 secs Computing kpt #: 48 total cpu time spent up to now is 19.2 secs Computing kpt #: 49 total cpu time spent up to now is 19.5 secs Computing kpt #: 50 total cpu time spent up to now is 19.9 secs Computing kpt #: 51 total cpu time spent up to now is 20.3 secs Computing kpt #: 52 total cpu time spent up to now is 20.6 secs Computing kpt #: 53 total cpu time spent up to now is 21.0 secs Computing kpt #: 54 total cpu time spent up to now is 21.4 secs Computing kpt #: 55 total cpu time spent up to now is 21.7 secs Computing kpt #: 56 total cpu time spent up to now is 22.1 secs Computing kpt #: 57 total cpu time spent up to now is 22.4 secs Computing kpt #: 58 total cpu time spent up to now is 22.8 secs Computing kpt #: 59 total cpu time spent up to now is 23.1 secs Computing kpt #: 60 total cpu time spent up to now is 23.5 secs Computing kpt #: 61 total cpu time spent up to now is 23.8 secs Computing kpt #: 62 total cpu time spent up to now is 24.2 secs Computing kpt #: 63 total cpu time spent up to now is 24.5 secs Computing kpt #: 64 total cpu time spent up to now is 24.9 secs Computing kpt #: 65 total cpu time spent up to now is 25.3 secs Computing kpt #: 66 total cpu time spent up to now is 25.6 secs Computing kpt #: 67 total cpu time spent up to now is 26.0 secs Computing kpt #: 68 total cpu time spent up to now is 26.3 secs Computing kpt #: 69 total cpu time spent up to now is 26.7 secs Computing kpt #: 70 total cpu time spent up to now is 27.0 secs Computing kpt #: 71 total cpu time spent up to now is 27.4 secs Computing kpt #: 72 total cpu time spent up to now is 27.8 secs Computing kpt #: 73 total cpu time spent up to now is 28.1 secs Computing kpt #: 74 total cpu time spent up to now is 28.5 secs Computing kpt #: 75 total cpu time spent up to now is 28.8 secs Computing kpt #: 76 total cpu time spent up to now is 29.2 secs Computing kpt #: 77 total cpu time spent up to now is 29.5 secs Computing kpt #: 78 total cpu time spent up to now is 29.9 secs Computing kpt #: 79 total cpu time spent up to now is 30.2 secs Computing kpt #: 80 total cpu time spent up to now is 30.6 secs Computing kpt #: 81 total cpu time spent up to now is 30.9 secs Computing kpt #: 82 total cpu time spent up to now is 31.3 secs Computing kpt #: 83 total cpu time spent up to now is 31.6 secs Computing kpt #: 84 total cpu time spent up to now is 32.0 secs Computing kpt #: 85 total cpu time spent up to now is 32.4 secs Computing kpt #: 86 total cpu time spent up to now is 32.7 secs Computing kpt #: 87 total cpu time spent up to now is 33.1 secs Computing kpt #: 88 total cpu time spent up to now is 33.4 secs Computing kpt #: 89 total cpu time spent up to now is 33.8 secs Computing kpt #: 90 total cpu time spent up to now is 34.1 secs Computing kpt #: 91 total cpu time spent up to now is 34.5 secs Computing kpt #: 92 total cpu time spent up to now is 34.9 secs Computing kpt #: 93 total cpu time spent up to now is 35.2 secs Computing kpt #: 94 total cpu time spent up to now is 35.6 secs Computing kpt #: 95 total cpu time spent up to now is 35.9 secs Computing kpt #: 96 total cpu time spent up to now is 36.3 secs Computing kpt #: 97 total cpu time spent up to now is 36.6 secs Computing kpt #: 98 total cpu time spent up to now is 37.2 secs Computing kpt #: 99 total cpu time spent up to now is 37.6 secs Computing kpt #: 100 total cpu time spent up to now is 37.9 secs Computing kpt #: 101 total cpu time spent up to now is 38.3 secs Computing kpt #: 102 total cpu time spent up to now is 38.6 secs Computing kpt #: 103 total cpu time spent up to now is 39.0 secs Computing kpt #: 104 total cpu time spent up to now is 39.3 secs Computing kpt #: 105 total cpu time spent up to now is 39.7 secs Computing kpt #: 106 total cpu time spent up to now is 40.0 secs Computing kpt #: 107 total cpu time spent up to now is 40.4 secs Computing kpt #: 108 total cpu time spent up to now is 40.7 secs Computing kpt #: 109 total cpu time spent up to now is 41.0 secs Computing kpt #: 110 total cpu time spent up to now is 41.4 secs Computing kpt #: 111 total cpu time spent up to now is 41.7 secs Computing kpt #: 112 total cpu time spent up to now is 42.0 secs Computing kpt #: 113 total cpu time spent up to now is 42.4 secs Computing kpt #: 114 total cpu time spent up to now is 42.7 secs Computing kpt #: 115 total cpu time spent up to now is 43.0 secs Computing kpt #: 116 total cpu time spent up to now is 43.4 secs Computing kpt #: 117 total cpu time spent up to now is 43.7 secs Computing kpt #: 118 total cpu time spent up to now is 44.0 secs Computing kpt #: 119 total cpu time spent up to now is 44.3 secs Computing kpt #: 120 total cpu time spent up to now is 44.7 secs Computing kpt #: 121 total cpu time spent up to now is 45.0 secs Computing kpt #: 122 total cpu time spent up to now is 45.3 secs Computing kpt #: 123 total cpu time spent up to now is 45.6 secs Computing kpt #: 124 total cpu time spent up to now is 46.0 secs Computing kpt #: 125 total cpu time spent up to now is 46.3 secs Computing kpt #: 126 total cpu time spent up to now is 46.6 secs Computing kpt #: 127 total cpu time spent up to now is 46.9 secs Computing kpt #: 128 total cpu time spent up to now is 47.3 secs Computing kpt #: 129 total cpu time spent up to now is 47.6 secs Computing kpt #: 130 total cpu time spent up to now is 47.9 secs Computing kpt #: 131 total cpu time spent up to now is 48.2 secs Computing kpt #: 132 total cpu time spent up to now is 48.6 secs Computing kpt #: 133 total cpu time spent up to now is 48.9 secs Computing kpt #: 134 total cpu time spent up to now is 49.2 secs Computing kpt #: 135 total cpu time spent up to now is 49.5 secs Computing kpt #: 136 total cpu time spent up to now is 49.9 secs Computing kpt #: 137 total cpu time spent up to now is 50.2 secs Computing kpt #: 138 total cpu time spent up to now is 50.5 secs Computing kpt #: 139 total cpu time spent up to now is 50.8 secs Computing kpt #: 140 total cpu time spent up to now is 51.2 secs Computing kpt #: 141 total cpu time spent up to now is 51.5 secs Computing kpt #: 142 total cpu time spent up to now is 51.8 secs Computing kpt #: 143 total cpu time spent up to now is 52.1 secs Computing kpt #: 144 total cpu time spent up to now is 52.5 secs Computing kpt #: 145 total cpu time spent up to now is 52.8 secs Computing kpt #: 146 total cpu time spent up to now is 53.1 secs Computing kpt #: 147 total cpu time spent up to now is 53.4 secs Computing kpt #: 148 total cpu time spent up to now is 53.7 secs Computing kpt #: 149 total cpu time spent up to now is 54.1 secs Computing kpt #: 150 total cpu time spent up to now is 54.4 secs Computing kpt #: 151 total cpu time spent up to now is 54.7 secs Computing kpt #: 152 total cpu time spent up to now is 55.0 secs Computing kpt #: 153 total cpu time spent up to now is 55.3 secs Computing kpt #: 154 total cpu time spent up to now is 55.7 secs Computing kpt #: 155 total cpu time spent up to now is 56.0 secs Computing kpt #: 156 total cpu time spent up to now is 56.3 secs Computing kpt #: 157 total cpu time spent up to now is 56.6 secs Computing kpt #: 158 total cpu time spent up to now is 57.0 secs Computing kpt #: 159 total cpu time spent up to now is 57.3 secs Computing kpt #: 160 total cpu time spent up to now is 57.6 secs Computing kpt #: 161 total cpu time spent up to now is 58.0 secs Computing kpt #: 162 total cpu time spent up to now is 58.3 secs Computing kpt #: 163 total cpu time spent up to now is 58.6 secs Computing kpt #: 164 total cpu time spent up to now is 59.0 secs Computing kpt #: 165 total cpu time spent up to now is 59.3 secs Computing kpt #: 166 total cpu time spent up to now is 59.7 secs Computing kpt #: 167 total cpu time spent up to now is 60.0 secs Computing kpt #: 168 total cpu time spent up to now is 60.4 secs Computing kpt #: 169 total cpu time spent up to now is 60.7 secs Computing kpt #: 170 total cpu time spent up to now is 61.0 secs Computing kpt #: 171 total cpu time spent up to now is 61.4 secs Computing kpt #: 172 total cpu time spent up to now is 61.7 secs Computing kpt #: 173 total cpu time spent up to now is 62.1 secs Computing kpt #: 174 total cpu time spent up to now is 62.4 secs Computing kpt #: 175 total cpu time spent up to now is 62.8 secs Computing kpt #: 176 total cpu time spent up to now is 63.1 secs Computing kpt #: 177 total cpu time spent up to now is 63.4 secs Computing kpt #: 178 total cpu time spent up to now is 63.8 secs Computing kpt #: 179 total cpu time spent up to now is 64.1 secs Computing kpt #: 180 total cpu time spent up to now is 64.5 secs Computing kpt #: 181 total cpu time spent up to now is 64.8 secs Computing kpt #: 182 total cpu time spent up to now is 65.2 secs Computing kpt #: 183 total cpu time spent up to now is 65.5 secs Computing kpt #: 184 total cpu time spent up to now is 65.9 secs Computing kpt #: 185 total cpu time spent up to now is 66.2 secs Computing kpt #: 186 total cpu time spent up to now is 66.6 secs Computing kpt #: 187 total cpu time spent up to now is 66.9 secs Computing kpt #: 188 total cpu time spent up to now is 67.3 secs Computing kpt #: 189 total cpu time spent up to now is 67.6 secs Computing kpt #: 190 total cpu time spent up to now is 68.0 secs Computing kpt #: 191 total cpu time spent up to now is 68.3 secs Computing kpt #: 192 total cpu time spent up to now is 68.6 secs Computing kpt #: 193 total cpu time spent up to now is 69.0 secs Computing kpt #: 194 total cpu time spent up to now is 69.3 secs Computing kpt #: 195 total cpu time spent up to now is 69.7 secs Computing kpt #: 196 total cpu time spent up to now is 70.0 secs Computing kpt #: 197 total cpu time spent up to now is 70.4 secs Computing kpt #: 198 total cpu time spent up to now is 70.7 secs Computing kpt #: 199 total cpu time spent up to now is 71.1 secs Computing kpt #: 200 total cpu time spent up to now is 71.5 secs Computing kpt #: 201 total cpu time spent up to now is 72.3 secs Computing kpt #: 202 total cpu time spent up to now is 72.6 secs Computing kpt #: 203 total cpu time spent up to now is 73.0 secs Computing kpt #: 204 total cpu time spent up to now is 73.3 secs Computing kpt #: 205 total cpu time spent up to now is 73.7 secs Computing kpt #: 206 total cpu time spent up to now is 74.1 secs Computing kpt #: 207 total cpu time spent up to now is 74.4 secs Computing kpt #: 208 total cpu time spent up to now is 74.8 secs Computing kpt #: 209 total cpu time spent up to now is 75.2 secs Computing kpt #: 210 total cpu time spent up to now is 75.6 secs Computing kpt #: 211 total cpu time spent up to now is 76.1 secs Computing kpt #: 212 total cpu time spent up to now is 76.5 secs Computing kpt #: 213 total cpu time spent up to now is 76.9 secs Computing kpt #: 214 total cpu time spent up to now is 77.4 secs Computing kpt #: 215 total cpu time spent up to now is 77.8 secs Computing kpt #: 216 total cpu time spent up to now is 78.3 secs Computing kpt #: 217 total cpu time spent up to now is 78.7 secs Computing kpt #: 218 total cpu time spent up to now is 79.1 secs Computing kpt #: 219 total cpu time spent up to now is 79.6 secs Computing kpt #: 220 total cpu time spent up to now is 80.0 secs Computing kpt #: 221 total cpu time spent up to now is 80.4 secs Computing kpt #: 222 total cpu time spent up to now is 80.8 secs Computing kpt #: 223 total cpu time spent up to now is 81.2 secs Computing kpt #: 224 total cpu time spent up to now is 81.6 secs Computing kpt #: 225 total cpu time spent up to now is 82.0 secs Computing kpt #: 226 total cpu time spent up to now is 82.3 secs Computing kpt #: 227 total cpu time spent up to now is 82.7 secs Computing kpt #: 228 total cpu time spent up to now is 83.2 secs Computing kpt #: 229 total cpu time spent up to now is 83.6 secs Computing kpt #: 230 total cpu time spent up to now is 83.9 secs Computing kpt #: 231 total cpu time spent up to now is 84.3 secs Computing kpt #: 232 total cpu time spent up to now is 84.7 secs Computing kpt #: 233 total cpu time spent up to now is 85.1 secs Computing kpt #: 234 total cpu time spent up to now is 85.5 secs Computing kpt #: 235 total cpu time spent up to now is 85.9 secs Computing kpt #: 236 total cpu time spent up to now is 86.4 secs Computing kpt #: 237 total cpu time spent up to now is 86.8 secs Computing kpt #: 238 total cpu time spent up to now is 87.3 secs Computing kpt #: 239 total cpu time spent up to now is 87.7 secs Computing kpt #: 240 total cpu time spent up to now is 88.1 secs Computing kpt #: 241 total cpu time spent up to now is 88.6 secs Computing kpt #: 242 total cpu time spent up to now is 89.0 secs Computing kpt #: 243 total cpu time spent up to now is 89.5 secs Computing kpt #: 244 total cpu time spent up to now is 89.8 secs Computing kpt #: 245 total cpu time spent up to now is 90.3 secs Computing kpt #: 246 total cpu time spent up to now is 90.7 secs Computing kpt #: 247 total cpu time spent up to now is 91.1 secs Computing kpt #: 248 total cpu time spent up to now is 91.5 secs Computing kpt #: 249 total cpu time spent up to now is 91.9 secs Computing kpt #: 250 total cpu time spent up to now is 92.3 secs Computing kpt #: 251 total cpu time spent up to now is 92.7 secs Computing kpt #: 252 total cpu time spent up to now is 93.0 secs Computing kpt #: 253 total cpu time spent up to now is 93.4 secs Computing kpt #: 254 total cpu time spent up to now is 93.8 secs Computing kpt #: 255 total cpu time spent up to now is 94.1 secs Computing kpt #: 256 total cpu time spent up to now is 94.5 secs Computing kpt #: 257 total cpu time spent up to now is 94.8 secs Computing kpt #: 258 total cpu time spent up to now is 95.2 secs Computing kpt #: 259 total cpu time spent up to now is 95.5 secs Computing kpt #: 260 total cpu time spent up to now is 95.9 secs Computing kpt #: 261 total cpu time spent up to now is 96.2 secs Computing kpt #: 262 total cpu time spent up to now is 96.5 secs Computing kpt #: 263 total cpu time spent up to now is 96.9 secs Computing kpt #: 264 total cpu time spent up to now is 97.2 secs Computing kpt #: 265 total cpu time spent up to now is 97.5 secs Computing kpt #: 266 total cpu time spent up to now is 97.9 secs Computing kpt #: 267 total cpu time spent up to now is 98.2 secs Computing kpt #: 268 total cpu time spent up to now is 98.5 secs Computing kpt #: 269 total cpu time spent up to now is 98.8 secs Computing kpt #: 270 total cpu time spent up to now is 99.2 secs Computing kpt #: 271 total cpu time spent up to now is 99.5 secs Computing kpt #: 272 total cpu time spent up to now is 99.8 secs Computing kpt #: 273 total cpu time spent up to now is 100.1 secs Computing kpt #: 274 total cpu time spent up to now is 100.5 secs Computing kpt #: 275 total cpu time spent up to now is 100.9 secs Computing kpt #: 276 total cpu time spent up to now is 101.4 secs Computing kpt #: 277 total cpu time spent up to now is 101.8 secs Computing kpt #: 278 total cpu time spent up to now is 102.3 secs Computing kpt #: 279 total cpu time spent up to now is 102.7 secs Computing kpt #: 280 total cpu time spent up to now is 103.1 secs Computing kpt #: 281 total cpu time spent up to now is 103.6 secs Computing kpt #: 282 total cpu time spent up to now is 104.0 secs Computing kpt #: 283 total cpu time spent up to now is 104.5 secs Computing kpt #: 284 total cpu time spent up to now is 104.9 secs Computing kpt #: 285 total cpu time spent up to now is 105.3 secs Computing kpt #: 286 total cpu time spent up to now is 105.7 secs Computing kpt #: 287 total cpu time spent up to now is 106.1 secs Computing kpt #: 288 total cpu time spent up to now is 106.5 secs Computing kpt #: 289 total cpu time spent up to now is 107.2 secs ethr = 3.85E-08, avg # of iterations = 16.1 total cpu time spent up to now is 107.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3881 PWs) bands (ev): -9.1651 -9.1651 -8.6326 -8.6326 -3.4782 -3.4782 -3.4623 -3.4623 -3.1588 -3.1588 -3.1042 -3.1042 -3.0899 -3.0899 -1.0632 -1.0632 1.7197 1.7197 2.1150 2.1150 2.8079 2.8079 2.8641 2.8641 2.9005 2.9005 4.4924 4.4924 7.2248 7.2248 8.5541 8.5541 8.6577 8.6577 k = 0.0114-0.0178-0.0109 ( 3881 PWs) bands (ev): -9.1645 -9.1645 -8.6323 -8.6323 -3.4782 -3.4782 -3.4623 -3.4623 -3.1587 -3.1587 -3.1042 -3.1042 -3.0899 -3.0899 -1.0625 -1.0625 1.7179 1.7179 2.1117 2.1117 2.8039 2.8039 2.8630 2.8630 2.8958 2.8958 4.4993 4.4993 7.2301 7.2301 8.5515 8.5515 8.6549 8.6549 k = 0.0227-0.0356-0.0217 ( 3883 PWs) bands (ev): -9.1627 -9.1627 -8.6315 -8.6315 -3.4780 -3.4780 -3.4622 -3.4622 -3.1585 -3.1585 -3.1042 -3.1042 -3.0898 -3.0898 -1.0603 -1.0603 1.7124 1.7124 2.1017 2.1017 2.7918 2.7918 2.8592 2.8592 2.8829 2.8829 4.5196 4.5196 7.2461 7.2461 8.5419 8.5419 8.6489 8.6489 k = 0.0341-0.0533-0.0326 ( 3880 PWs) bands (ev): -9.1597 -9.1597 -8.6302 -8.6302 -3.4778 -3.4778 -3.4620 -3.4620 -3.1581 -3.1581 -3.1042 -3.1042 -3.0897 -3.0897 -1.0566 -1.0566 1.7032 1.7032 2.0850 2.0850 2.7718 2.7718 2.8481 2.8481 2.8680 2.8680 4.5520 4.5520 7.2722 7.2722 8.5209 8.5209 8.6460 8.6460 k = 0.0455-0.0711-0.0434 ( 3874 PWs) bands (ev): -9.1556 -9.1556 -8.6284 -8.6284 -3.4775 -3.4775 -3.4617 -3.4617 -3.1575 -3.1575 -3.1042 -3.1042 -3.0895 -3.0895 -1.0515 -1.0515 1.6900 1.6900 2.0617 2.0617 2.7444 2.7444 2.8227 2.8227 2.8597 2.8597 4.5946 4.5946 7.3078 7.3078 8.4867 8.4867 8.6501 8.6501 k = 0.0568-0.0889-0.0543 ( 3874 PWs) bands (ev): -9.1502 -9.1502 -8.6260 -8.6260 -3.4772 -3.4772 -3.4614 -3.4614 -3.1569 -3.1569 -3.1042 -3.1042 -3.0893 -3.0893 -1.0450 -1.0450 1.6725 1.6725 2.0318 2.0318 2.7109 2.7109 2.7890 2.7890 2.8538 2.8538 4.6451 4.6451 7.3520 7.3520 8.4426 8.4426 8.6612 8.6612 k = 0.0682-0.1067-0.0651 ( 3874 PWs) bands (ev): -9.1437 -9.1437 -8.6231 -8.6231 -3.4768 -3.4768 -3.4610 -3.4610 -3.1561 -3.1561 -3.1043 -3.1043 -3.0890 -3.0890 -1.0372 -1.0372 1.6506 1.6506 1.9956 1.9956 2.6726 2.6726 2.7508 2.7508 2.8478 2.8478 4.7015 4.7015 7.4036 7.4036 8.3928 8.3928 8.6778 8.6778 k = 0.0795-0.1245-0.0760 ( 3876 PWs) bands (ev): -9.1361 -9.1361 -8.6198 -8.6198 -3.4763 -3.4763 -3.4605 -3.4605 -3.1551 -3.1551 -3.1043 -3.1043 -3.0887 -3.0887 -1.0280 -1.0280 1.6236 1.6236 1.9535 1.9535 2.6312 2.6312 2.7096 2.7096 2.8412 2.8412 4.7614 4.7614 7.4610 7.4610 8.3416 8.3416 8.6985 8.6985 k = 0.0909-0.1422-0.0868 ( 3877 PWs) bands (ev): -9.1274 -9.1274 -8.6160 -8.6160 -3.4758 -3.4758 -3.4599 -3.4599 -3.1541 -3.1541 -3.1043 -3.1043 -3.0883 -3.0883 -1.0175 -1.0175 1.5913 1.5913 1.9062 1.9062 2.5877 2.5877 2.6669 2.6669 2.8338 2.8338 4.8230 4.8230 7.5219 7.5219 8.2928 8.2928 8.7228 8.7228 k = 0.1023-0.1600-0.0977 ( 3873 PWs) bands (ev): -9.1176 -9.1176 -8.6117 -8.6117 -3.4752 -3.4752 -3.4592 -3.4592 -3.1530 -3.1530 -3.1043 -3.1043 -3.0879 -3.0879 -1.0058 -1.0058 1.5531 1.5531 1.8547 1.8547 2.5429 2.5429 2.6236 2.6236 2.8255 2.8255 4.8844 4.8844 7.5835 7.5835 8.2506 8.2506 8.7499 8.7499 k = 0.1136-0.1778-0.1085 ( 3873 PWs) bands (ev): -9.1067 -9.1067 -8.6071 -8.6071 -3.4747 -3.4747 -3.4585 -3.4585 -3.1517 -3.1517 -3.1043 -3.1043 -3.0874 -3.0874 -0.9931 -0.9931 1.5085 1.5085 1.8001 1.8001 2.4972 2.4972 2.5808 2.5808 2.8164 2.8164 4.9440 4.9440 7.6417 7.6417 8.2196 8.2196 8.7795 8.7795 k = 0.1250-0.1956-0.1194 ( 3877 PWs) bands (ev): -9.0948 -9.0948 -8.6020 -8.6020 -3.4741 -3.4741 -3.4576 -3.4576 -3.1505 -3.1505 -3.1043 -3.1043 -3.0868 -3.0868 -0.9793 -0.9793 1.4575 1.4575 1.7434 1.7434 2.4508 2.4508 2.5396 2.5396 2.8064 2.8064 5.0004 5.0004 7.6911 7.6911 8.2056 8.2056 8.8110 8.8110 k = 0.1364-0.2134-0.1302 ( 3877 PWs) bands (ev): -9.0819 -9.0819 -8.5966 -8.5966 -3.4735 -3.4735 -3.4566 -3.4566 -3.1492 -3.1492 -3.1042 -3.1042 -3.0863 -3.0863 -0.9647 -0.9647 1.4003 1.4003 1.6855 1.6855 2.4039 2.4039 2.5003 2.5003 2.7955 2.7955 5.0521 5.0521 7.7267 7.7267 8.2135 8.2135 8.8441 8.8441 k = 0.1477-0.2311-0.1411 ( 3883 PWs) bands (ev): -9.0681 -9.0681 -8.5909 -8.5909 -3.4729 -3.4729 -3.4556 -3.4556 -3.1478 -3.1478 -3.1040 -3.1040 -3.0857 -3.0857 -0.9493 -0.9493 1.3373 1.3373 1.6269 1.6269 2.3567 2.3567 2.4633 2.4633 2.7837 2.7837 5.0982 5.0982 7.7466 7.7466 8.2452 8.2452 8.8783 8.8783 k = 0.1591-0.2489-0.1519 ( 3883 PWs) bands (ev): -9.0533 -9.0533 -8.5848 -8.5848 -3.4724 -3.4724 -3.4544 -3.4544 -3.1465 -3.1465 -3.1037 -3.1037 -3.0850 -3.0850 -0.9333 -0.9333 1.2695 1.2695 1.5678 1.5678 2.3099 2.3099 2.4284 2.4284 2.7710 2.7710 5.1376 5.1376 7.7540 7.7540 8.2967 8.2967 8.9132 8.9132 k = 0.1705-0.2667-0.1628 ( 3877 PWs) bands (ev): -9.0377 -9.0377 -8.5786 -8.5786 -3.4718 -3.4718 -3.4531 -3.4531 -3.1451 -3.1451 -3.1034 -3.1034 -3.0843 -3.0843 -0.9169 -0.9169 1.1981 1.1981 1.5082 1.5082 2.2637 2.2637 2.3954 2.3954 2.7575 2.7575 5.1697 5.1697 7.7545 7.7545 8.3614 8.3614 8.9484 8.9484 k = 0.1818-0.2845-0.1736 ( 3884 PWs) bands (ev): -9.0213 -9.0213 -8.5721 -8.5721 -3.4713 -3.4713 -3.4518 -3.4518 -3.1439 -3.1439 -3.1029 -3.1029 -3.0836 -3.0836 -0.9004 -0.9004 1.1242 1.1242 1.4482 1.4482 2.2186 2.2186 2.3640 2.3640 2.7432 2.7432 5.1939 5.1939 7.7531 7.7531 8.4330 8.4330 8.9835 8.9835 k = 0.1932-0.3023-0.1845 ( 3880 PWs) bands (ev): -9.0042 -9.0042 -8.5654 -8.5654 -3.4708 -3.4708 -3.4504 -3.4504 -3.1427 -3.1427 -3.1023 -3.1023 -3.0829 -3.0829 -0.8839 -0.8839 1.0491 1.0491 1.3879 1.3879 2.1748 2.1748 2.3340 2.3340 2.7281 2.7281 5.2100 5.2100 7.7531 7.7531 8.5065 8.5065 9.0180 9.0180 k = 0.2045-0.3200-0.1953 ( 3884 PWs) bands (ev): -8.9864 -8.9864 -8.5587 -8.5587 -3.4704 -3.4704 -3.4489 -3.4489 -3.1416 -3.1416 -3.1015 -3.1015 -3.0822 -3.0822 -0.8678 -0.8678 0.9736 0.9736 1.3276 1.3276 2.1324 2.1324 2.3051 2.3051 2.7122 2.7122 5.2182 5.2182 7.7562 7.7562 8.5782 8.5782 9.0517 9.0517 k = 0.2159-0.3378-0.2062 ( 3879 PWs) bands (ev): -8.9679 -8.9679 -8.5518 -8.5518 -3.4700 -3.4700 -3.4473 -3.4473 -3.1407 -3.1407 -3.1005 -3.1005 -3.0815 -3.0815 -0.8524 -0.8524 0.8987 0.8987 1.2677 1.2677 2.0915 2.0915 2.2771 2.2771 2.6956 2.6956 5.2186 5.2186 7.7627 7.7627 8.6452 8.6452 9.0839 9.0839 k = 0.2273-0.3556-0.2170 ( 3877 PWs) bands (ev): -8.9489 -8.9489 -8.5450 -8.5450 -3.4696 -3.4696 -3.4457 -3.4457 -3.1398 -3.1398 -3.0994 -3.0994 -3.0807 -3.0807 -0.8380 -0.8380 0.8251 0.8251 1.2086 1.2086 2.0522 2.0522 2.2498 2.2498 2.6782 2.6782 5.2119 5.2119 7.7726 7.7726 8.7055 8.7055 9.1145 9.1145 k = 0.2386-0.3734-0.2279 ( 3878 PWs) bands (ev): -8.9294 -8.9294 -8.5381 -8.5381 -3.4692 -3.4692 -3.4440 -3.4440 -3.1392 -3.1392 -3.0980 -3.0980 -3.0800 -3.0800 -0.8251 -0.8251 0.7534 0.7534 1.1510 1.1510 2.0143 2.0143 2.2232 2.2232 2.6602 2.6602 5.1987 5.1987 7.7853 7.7853 8.7573 8.7573 9.1432 9.1432 k = 0.2500-0.3912-0.2387 ( 3878 PWs) bands (ev): -8.9095 -8.9095 -8.5314 -8.5314 -3.4689 -3.4689 -3.4423 -3.4423 -3.1387 -3.1387 -3.0965 -3.0965 -3.0792 -3.0792 -0.8140 -0.8140 0.6842 0.6842 1.0957 1.0957 1.9778 1.9778 2.1971 2.1971 2.6415 2.6415 5.1798 5.1798 7.7997 7.7997 8.7997 8.7997 9.1696 9.1696 k = 0.2614-0.4089-0.2496 ( 3872 PWs) bands (ev): -8.8892 -8.8892 -8.5248 -8.5248 -3.4686 -3.4686 -3.4406 -3.4406 -3.1383 -3.1383 -3.0949 -3.0949 -3.0785 -3.0785 -0.8051 -0.8051 0.6179 0.6179 1.0432 1.0432 1.9427 1.9427 2.1714 2.1714 2.6223 2.6223 5.1562 5.1562 7.8147 7.8147 8.8326 8.8326 9.1938 9.1938 k = 0.2727-0.4267-0.2604 ( 3860 PWs) bands (ev): -8.8686 -8.8686 -8.5184 -8.5184 -3.4683 -3.4683 -3.4389 -3.4389 -3.1381 -3.1381 -3.0931 -3.0931 -3.0777 -3.0777 -0.7988 -0.7988 0.5545 0.5545 0.9945 0.9945 1.9088 1.9088 2.1459 2.1459 2.6025 2.6025 5.1286 5.1286 7.8293 7.8293 8.8562 8.8562 9.2157 9.2157 k = 0.2841-0.4445-0.2713 ( 3855 PWs) bands (ev): -8.8478 -8.8478 -8.5123 -8.5123 -3.4681 -3.4681 -3.4372 -3.4372 -3.1379 -3.1379 -3.0912 -3.0912 -3.0770 -3.0770 -0.7955 -0.7955 0.4944 0.4944 0.9504 0.9504 1.8763 1.8763 2.1206 2.1206 2.5823 2.5823 5.0980 5.0980 7.8424 7.8424 8.8716 8.8716 9.2356 9.2356 k = 0.2955-0.4623-0.2821 ( 3851 PWs) bands (ev): -8.8270 -8.8270 -8.5065 -8.5065 -3.4679 -3.4679 -3.4355 -3.4355 -3.1379 -3.1379 -3.0893 -3.0893 -3.0762 -3.0762 -0.7953 -0.7953 0.4373 0.4373 0.9116 0.9116 1.8449 1.8449 2.0953 2.0953 2.5618 2.5618 5.0651 5.0651 7.8530 7.8530 8.8804 8.8804 9.2534 9.2534 k = 0.3068-0.4801-0.2930 ( 3854 PWs) bands (ev): -8.8061 -8.8061 -8.5011 -8.5011 -3.4677 -3.4677 -3.4338 -3.4338 -3.1380 -3.1380 -3.0874 -3.0874 -3.0755 -3.0755 -0.7984 -0.7984 0.3833 0.3833 0.8789 0.8789 1.8147 1.8147 2.0701 2.0701 2.5410 2.5410 5.0307 5.0307 7.8604 7.8604 8.8843 8.8843 9.2694 9.2694 k = 0.3182-0.4979-0.3038 ( 3849 PWs) bands (ev): -8.7852 -8.7852 -8.4962 -8.4962 -3.4675 -3.4675 -3.4322 -3.4322 -3.1382 -3.1382 -3.0855 -3.0855 -3.0746 -3.0746 -0.8047 -0.8047 0.3321 0.3321 0.8528 0.8528 1.7855 1.7855 2.0448 2.0448 2.5201 2.5201 4.9955 4.9955 7.8642 7.8642 8.8848 8.8848 9.2836 9.2836 k = 0.3295-0.5156-0.3147 ( 3852 PWs) bands (ev): -8.7645 -8.7645 -8.4917 -8.4917 -3.4674 -3.4674 -3.4307 -3.4307 -3.1385 -3.1385 -3.0838 -3.0838 -3.0736 -3.0736 -0.8142 -0.8142 0.2836 0.2836 0.8336 0.8336 1.7575 1.7575 2.0194 2.0194 2.4993 2.4993 4.9601 4.9601 7.8641 7.8641 8.8834 8.8834 9.2961 9.2961 k = 0.3409-0.5334-0.3255 ( 3852 PWs) bands (ev): -8.7440 -8.7440 -8.4878 -8.4878 -3.4673 -3.4673 -3.4292 -3.4292 -3.1388 -3.1388 -3.0823 -3.0823 -3.0725 -3.0725 -0.8264 -0.8264 0.2375 0.2375 0.8216 0.8216 1.7304 1.7304 1.9939 1.9939 2.4787 2.4787 4.9250 4.9250 7.8602 7.8602 8.8814 8.8814 9.3070 9.3070 k = 0.3523-0.5512-0.3364 ( 3856 PWs) bands (ev): -8.7238 -8.7238 -8.4846 -8.4846 -3.4672 -3.4672 -3.4278 -3.4278 -3.1391 -3.1391 -3.0810 -3.0810 -3.0713 -3.0713 -0.8410 -0.8410 0.1938 0.1938 0.8166 0.8166 1.7042 1.7042 1.9683 1.9683 2.4584 2.4584 4.8907 4.8907 7.8528 7.8528 8.8794 8.8794 9.3163 9.3163 k = 0.3636-0.5690-0.3472 ( 3858 PWs) bands (ev): -8.7040 -8.7040 -8.4820 -8.4820 -3.4672 -3.4672 -3.4265 -3.4265 -3.1395 -3.1395 -3.0800 -3.0800 -3.0698 -3.0698 -0.8574 -0.8574 0.1524 0.1524 0.8182 0.8182 1.6789 1.6789 1.9427 1.9427 2.4388 2.4388 4.8576 4.8576 7.8425 7.8425 8.8781 8.8781 9.3243 9.3243 k = 0.3750-0.5868-0.3581 ( 3856 PWs) bands (ev): -8.6846 -8.6846 -8.4802 -8.4802 -3.4671 -3.4671 -3.4252 -3.4252 -3.1398 -3.1398 -3.0792 -3.0792 -3.0682 -3.0682 -0.8750 -0.8750 0.1135 0.1135 0.8259 0.8259 1.6543 1.6543 1.9171 1.9171 2.4200 2.4200 4.8261 4.8261 7.8298 7.8298 8.8778 8.8778 9.3310 9.3310 k = 0.3864-0.6045-0.3689 ( 3856 PWs) bands (ev): -8.6658 -8.6658 -8.4791 -8.4791 -3.4671 -3.4671 -3.4241 -3.4241 -3.1402 -3.1402 -3.0786 -3.0786 -3.0666 -3.0666 -0.8932 -0.8932 0.0771 0.0771 0.8390 0.8390 1.6302 1.6302 1.8919 1.8919 2.4021 2.4021 4.7964 4.7964 7.8155 7.8155 8.8785 8.8785 9.3366 9.3366 k = 0.3977-0.6223-0.3798 ( 3855 PWs) bands (ev): -8.6476 -8.6476 -8.4790 -8.4790 -3.4671 -3.4671 -3.4230 -3.4230 -3.1406 -3.1406 -3.0782 -3.0782 -3.0649 -3.0649 -0.9115 -0.9115 0.0434 0.0434 0.8567 0.8567 1.6066 1.6066 1.8673 1.8673 2.3854 2.3854 4.7690 4.7690 7.8003 7.8003 8.8802 8.8802 9.3412 9.3412 k = 0.4091-0.6401-0.3906 ( 3855 PWs) bands (ev): -8.6301 -8.6301 -8.4797 -8.4797 -3.4671 -3.4671 -3.4221 -3.4221 -3.1409 -3.1409 -3.0779 -3.0779 -3.0634 -3.0634 -0.9292 -0.9292 0.0126 0.0126 0.8781 0.8781 1.5833 1.5833 1.8437 1.8437 2.3700 2.3700 4.7439 4.7439 7.7849 7.7849 8.8828 8.8828 9.3450 9.3450 k = 0.4205-0.6579-0.4015 ( 3845 PWs) bands (ev): -8.6134 -8.6134 -8.4813 -8.4813 -3.4670 -3.4670 -3.4213 -3.4213 -3.1412 -3.1412 -3.0776 -3.0776 -3.0619 -3.0619 -0.9460 -0.9460 -0.0151 -0.0151 0.9022 0.9022 1.5603 1.5603 1.8215 1.8215 2.3561 2.3561 4.7214 4.7214 7.7698 7.7698 8.8861 8.8861 9.3482 9.3482 k = 0.4318-0.6757-0.4123 ( 3841 PWs) bands (ev): -8.5974 -8.5974 -8.4840 -8.4840 -3.4670 -3.4670 -3.4205 -3.4205 -3.1415 -3.1415 -3.0774 -3.0774 -3.0605 -3.0605 -0.9613 -0.9613 -0.0396 -0.0396 0.9279 0.9279 1.5376 1.5376 1.8011 1.8011 2.3438 2.3438 4.7016 4.7016 7.7557 7.7557 8.8898 8.8898 9.3508 9.3508 k = 0.4432-0.6934-0.4232 ( 3841 PWs) bands (ev): -8.5824 -8.5824 -8.4876 -8.4876 -3.4670 -3.4670 -3.4199 -3.4199 -3.1417 -3.1417 -3.0773 -3.0773 -3.0593 -3.0593 -0.9749 -0.9749 -0.0606 -0.0606 0.9540 0.9540 1.5155 1.5155 1.7831 1.7831 2.3333 2.3333 4.6846 4.6846 7.7431 7.7431 8.8937 8.8937 9.3532 9.3532 k = 0.4545-0.7112-0.4340 ( 3834 PWs) bands (ev): -8.5682 -8.5682 -8.4923 -8.4923 -3.4671 -3.4671 -3.4194 -3.4194 -3.1420 -3.1420 -3.0772 -3.0772 -3.0583 -3.0583 -0.9863 -0.9863 -0.0780 -0.0780 0.9792 0.9792 1.4946 1.4946 1.7678 1.7678 2.3246 2.3246 4.6707 4.6707 7.7322 7.7322 8.8975 8.8975 9.3555 9.3555 k = 0.4659-0.7290-0.4449 ( 3834 PWs) bands (ev): -8.5551 -8.5551 -8.4980 -8.4980 -3.4671 -3.4671 -3.4190 -3.4190 -3.1421 -3.1421 -3.0772 -3.0772 -3.0575 -3.0575 -0.9955 -0.9955 -0.0916 -0.0916 1.0018 1.0018 1.4760 1.4760 1.7557 1.7557 2.3177 2.3177 4.6597 4.6597 7.7234 7.7234 8.9009 8.9009 9.3579 9.3579 k = 0.4773-0.7468-0.4557 ( 3834 PWs) bands (ev): -8.5429 -8.5429 -8.5048 -8.5048 -3.4671 -3.4671 -3.4187 -3.4187 -3.1422 -3.1422 -3.0772 -3.0772 -3.0569 -3.0569 -1.0022 -1.0022 -0.1014 -0.1014 1.0200 1.0200 1.4609 1.4609 1.7468 1.7468 2.3128 2.3128 4.6518 4.6518 7.7170 7.7170 8.9036 8.9036 9.3607 9.3607 k = 0.4886-0.7646-0.4666 ( 3826 PWs) bands (ev): -8.5319 -8.5319 -8.5127 -8.5127 -3.4671 -3.4671 -3.4186 -3.4186 -3.1423 -3.1423 -3.0771 -3.0771 -3.0565 -3.0565 -1.0062 -1.0062 -0.1074 -0.1074 1.0320 1.0320 1.4509 1.4509 1.7415 1.7415 2.3098 2.3098 4.6471 4.6471 7.7131 7.7131 8.9053 8.9053 9.3645 9.3645 k = 0.5000-0.7823-0.4774 ( 3824 PWs) bands (ev): -8.5229 -8.5229 -8.5206 -8.5206 -3.4671 -3.4671 -3.4185 -3.4185 -3.1423 -3.1423 -3.0771 -3.0771 -3.0564 -3.0564 -1.0076 -1.0076 -0.1094 -0.1094 1.0362 1.0362 1.4474 1.4474 1.7397 1.7397 2.3088 2.3088 4.6455 4.6455 7.7117 7.7117 8.9059 8.9059 9.3695 9.3695 k = 0.5000-0.7823-0.4774 ( 3824 PWs) bands (ev): -8.5229 -8.5229 -8.5206 -8.5206 -3.4671 -3.4671 -3.4185 -3.4185 -3.1423 -3.1423 -3.0771 -3.0771 -3.0564 -3.0564 -1.0076 -1.0076 -0.1094 -0.1094 1.0362 1.0362 1.4474 1.4474 1.7397 1.7397 2.3088 2.3088 4.6455 4.6455 7.7117 7.7117 8.9059 8.9059 9.3695 9.3695 k = 0.5000-0.7700-0.4977 ( 3830 PWs) bands (ev): -8.5227 -8.5227 -8.5204 -8.5204 -3.4670 -3.4670 -3.4185 -3.4185 -3.1423 -3.1423 -3.0771 -3.0771 -3.0564 -3.0564 -1.0071 -1.0071 -0.1084 -0.1084 1.0356 1.0356 1.4437 1.4437 1.7390 1.7390 2.3066 2.3066 4.6490 4.6490 7.7182 7.7182 8.9046 8.9046 9.3561 9.3561 k = 0.5000-0.7576-0.5179 ( 3834 PWs) bands (ev): -8.5222 -8.5222 -8.5198 -8.5198 -3.4668 -3.4668 -3.4186 -3.4186 -3.1420 -3.1420 -3.0772 -3.0772 -3.0566 -3.0566 -1.0058 -1.0058 -0.1056 -0.1056 1.0337 1.0337 1.4326 1.4326 1.7370 1.7370 2.3001 2.3001 4.6592 4.6592 7.7374 7.7374 8.9006 8.9006 9.3383 9.3383 k = 0.5000-0.7453-0.5381 ( 3848 PWs) bands (ev): -8.5214 -8.5214 -8.5189 -8.5189 -3.4665 -3.4665 -3.4187 -3.4187 -3.1416 -3.1416 -3.0772 -3.0772 -3.0569 -3.0569 -1.0035 -1.0035 -0.1009 -0.1009 1.0306 1.0306 1.4139 1.4139 1.7343 1.7343 2.2894 2.2894 4.6757 4.6757 7.7691 7.7691 8.8938 8.8938 9.3145 9.3145 k = 0.5000-0.7329-0.5584 ( 3844 PWs) bands (ev): -8.5203 -8.5203 -8.5176 -8.5176 -3.4661 -3.4661 -3.4189 -3.4189 -3.1409 -3.1409 -3.0773 -3.0773 -3.0573 -3.0573 -1.0004 -1.0004 -0.0944 -0.0944 1.0261 1.0261 1.3876 1.3876 1.7318 1.7318 2.2749 2.2749 4.6978 4.6978 7.8128 7.8128 8.8842 8.8842 9.2846 9.2846 k = 0.5000-0.7206-0.5786 ( 3848 PWs) bands (ev): -8.5188 -8.5188 -8.5159 -8.5159 -3.4655 -3.4655 -3.4191 -3.4191 -3.1401 -3.1401 -3.0773 -3.0773 -3.0577 -3.0577 -0.9964 -0.9964 -0.0861 -0.0861 1.0201 1.0201 1.3539 1.3539 1.7300 1.7300 2.2571 2.2571 4.7244 4.7244 7.8679 7.8679 8.8717 8.8717 9.2490 9.2490 k = 0.5000-0.7082-0.5988 ( 3844 PWs) bands (ev): -8.5171 -8.5171 -8.5139 -8.5139 -3.4647 -3.4647 -3.4194 -3.4194 -3.1391 -3.1391 -3.0774 -3.0774 -3.0583 -3.0583 -0.9918 -0.9918 -0.0761 -0.0761 1.0124 1.0124 1.3134 1.3134 1.7294 1.7294 2.2366 2.2366 4.7545 4.7545 7.9335 7.9335 8.8562 8.8562 9.2091 9.2091 k = 0.5000-0.6959-0.6191 ( 3844 PWs) bands (ev): -8.5151 -8.5151 -8.5116 -8.5116 -3.4639 -3.4639 -3.4197 -3.4197 -3.1380 -3.1380 -3.0775 -3.0775 -3.0589 -3.0589 -0.9864 -0.9864 -0.0643 -0.0643 1.0030 1.0030 1.2669 1.2669 1.7303 1.7303 2.2142 2.2142 4.7868 4.7868 8.0088 8.0088 8.8377 8.8377 9.1659 9.1659 k = 0.5000-0.6835-0.6393 ( 3844 PWs) bands (ev): -8.5128 -8.5128 -8.5090 -8.5090 -3.4630 -3.4630 -3.4200 -3.4200 -3.1367 -3.1367 -3.0776 -3.0776 -3.0597 -3.0597 -0.9805 -0.9805 -0.0510 -0.0510 0.9915 0.9915 1.2156 1.2156 1.7327 1.7327 2.1905 2.1905 4.8201 4.8201 8.0926 8.0926 8.8161 8.8161 9.1207 9.1207 k = 0.5000-0.6712-0.6595 ( 3842 PWs) bands (ev): -8.5103 -8.5103 -8.5062 -8.5062 -3.4619 -3.4619 -3.4204 -3.4204 -3.1353 -3.1353 -3.0778 -3.0778 -3.0605 -3.0605 -0.9741 -0.9741 -0.0361 -0.0361 0.9779 0.9779 1.1604 1.1604 1.7365 1.7365 2.1664 2.1664 4.8532 4.8532 8.1838 8.1838 8.7916 8.7916 9.0746 9.0746 k = 0.5000-0.6588-0.6798 ( 3840 PWs) bands (ev): -8.5076 -8.5076 -8.5031 -8.5031 -3.4607 -3.4607 -3.4209 -3.4209 -3.1337 -3.1337 -3.0779 -3.0779 -3.0613 -3.0613 -0.9674 -0.9674 -0.0198 -0.0198 0.9621 0.9621 1.1028 1.1028 1.7416 1.7416 2.1426 2.1426 4.8849 4.8849 8.2807 8.2807 8.7646 8.7646 9.0287 9.0287 k = 0.5000-0.6465-0.7000 ( 3830 PWs) bands (ev): -8.5047 -8.5047 -8.4999 -8.4999 -3.4595 -3.4595 -3.4214 -3.4214 -3.1320 -3.1320 -3.0781 -3.0781 -3.0623 -3.0623 -0.9605 -0.9605 -0.0023 -0.0023 0.9438 0.9438 1.0440 1.0440 1.7479 1.7479 2.1200 2.1200 4.9141 4.9141 8.3811 8.3811 8.7362 8.7362 8.9840 8.9840 k = 0.5000-0.6342-0.7203 ( 3836 PWs) bands (ev): -8.5018 -8.5018 -8.4966 -8.4966 -3.4581 -3.4581 -3.4220 -3.4220 -3.1302 -3.1302 -3.0783 -3.0783 -3.0633 -3.0633 -0.9537 -0.9537 0.0164 0.0164 0.9224 0.9224 0.9856 0.9856 1.7552 1.7552 2.0990 2.0990 4.9400 4.9400 8.4800 8.4800 8.7099 8.7099 8.9413 8.9413 k = 0.5000-0.6218-0.7405 ( 3846 PWs) bands (ev): -8.4987 -8.4987 -8.4933 -8.4933 -3.4567 -3.4567 -3.4226 -3.4226 -3.1284 -3.1284 -3.0785 -3.0785 -3.0643 -3.0643 -0.9470 -0.9470 0.0360 0.0360 0.8946 0.8946 0.9323 0.9323 1.7635 1.7635 2.0801 2.0801 4.9618 4.9618 8.5583 8.5583 8.7035 8.7035 8.9016 8.9016 k = 0.5000-0.6095-0.7607 ( 3848 PWs) bands (ev): -8.4955 -8.4955 -8.4899 -8.4899 -3.4553 -3.4553 -3.4233 -3.4233 -3.1265 -3.1265 -3.0788 -3.0788 -3.0654 -3.0654 -0.9407 -0.9407 0.0561 0.0561 0.8514 0.8514 0.8944 0.8944 1.7725 1.7725 2.0639 2.0639 4.9791 4.9791 8.5712 8.5712 8.7593 8.7593 8.8667 8.8667 k = 0.5000-0.5971-0.7810 ( 3840 PWs) bands (ev): -8.4923 -8.4923 -8.4865 -8.4865 -3.4537 -3.4537 -3.4241 -3.4241 -3.1245 -3.1245 -3.0790 -3.0790 -3.0664 -3.0664 -0.9350 -0.9350 0.0766 0.0766 0.7984 0.7984 0.8675 0.8675 1.7823 1.7823 2.0503 2.0503 4.9914 4.9914 8.5404 8.5404 8.8213 8.8213 8.8701 8.8701 k = 0.5000-0.5848-0.8012 ( 3842 PWs) bands (ev): -8.4892 -8.4892 -8.4833 -8.4833 -3.4521 -3.4521 -3.4249 -3.4249 -3.1225 -3.1225 -3.0793 -3.0793 -3.0675 -3.0675 -0.9301 -0.9301 0.0970 0.0970 0.7452 0.7452 0.8437 0.8437 1.7927 1.7927 2.0395 2.0395 4.9986 4.9986 8.4971 8.4971 8.7999 8.7999 8.9694 8.9694 k = 0.5000-0.5724-0.8214 ( 3842 PWs) bands (ev): -8.4860 -8.4860 -8.4802 -8.4802 -3.4505 -3.4505 -3.4257 -3.4257 -3.1205 -3.1205 -3.0797 -3.0797 -3.0685 -3.0685 -0.9263 -0.9263 0.1168 0.1168 0.6944 0.6944 0.8218 0.8218 1.8037 1.8037 2.0315 2.0315 5.0007 5.0007 8.4481 8.4481 8.7771 8.7771 9.0748 9.0748 k = 0.5000-0.5601-0.8417 ( 3842 PWs) bands (ev): -8.4830 -8.4830 -8.4773 -8.4773 -3.4489 -3.4489 -3.4266 -3.4266 -3.1186 -3.1186 -3.0801 -3.0801 -3.0694 -3.0694 -0.9237 -0.9237 0.1352 0.1352 0.6473 0.6473 0.8022 0.8022 1.8150 1.8150 2.0261 2.0261 4.9980 4.9980 8.3959 8.3959 8.7581 8.7581 9.1777 9.1777 k = 0.5000-0.5477-0.8619 ( 3846 PWs) bands (ev): -8.4802 -8.4802 -8.4747 -8.4747 -3.4473 -3.4473 -3.4276 -3.4276 -3.1168 -3.1168 -3.0805 -3.0805 -3.0703 -3.0703 -0.9225 -0.9225 0.1514 0.1514 0.6050 0.6050 0.7857 0.7857 1.8266 1.8266 2.0231 2.0231 4.9907 4.9907 8.3414 8.3414 8.7432 8.7432 9.2754 9.2754 k = 0.5000-0.5354-0.8821 ( 3838 PWs) bands (ev): -8.4775 -8.4775 -8.4724 -8.4724 -3.4457 -3.4457 -3.4286 -3.4286 -3.1151 -3.1151 -3.0809 -3.0809 -3.0710 -3.0710 -0.9228 -0.9228 0.1643 0.1643 0.5685 0.5685 0.7733 0.7733 1.8384 1.8384 2.0221 2.0221 4.9793 4.9793 8.2858 8.2858 8.7322 8.7322 9.3664 9.3664 k = 0.5000-0.5230-0.9024 ( 3832 PWs) bands (ev): -8.4751 -8.4751 -8.4706 -8.4706 -3.4442 -3.4442 -3.4296 -3.4296 -3.1135 -3.1135 -3.0814 -3.0814 -3.0717 -3.0717 -0.9246 -0.9246 0.1727 0.1727 0.5392 0.5392 0.7657 0.7657 1.8503 1.8503 2.0231 2.0231 4.9644 4.9644 8.2296 8.2296 8.7247 8.7247 9.4489 9.4489 k = 0.5000-0.5107-0.9226 ( 3832 PWs) bands (ev): -8.4729 -8.4729 -8.4692 -8.4692 -3.4427 -3.4427 -3.4305 -3.4305 -3.1122 -3.1122 -3.0817 -3.0817 -3.0722 -3.0722 -0.9280 -0.9280 0.1755 0.1755 0.5181 0.5181 0.7634 0.7634 1.8621 1.8621 2.0257 2.0257 4.9466 4.9466 8.1737 8.1737 8.7204 8.7204 9.5216 9.5216 k = 0.5000-0.4983-0.9428 ( 3834 PWs) bands (ev): -8.4711 -8.4711 -8.4683 -8.4683 -3.4415 -3.4415 -3.4315 -3.4315 -3.1112 -3.1112 -3.0821 -3.0821 -3.0727 -3.0727 -0.9328 -0.9328 0.1720 0.1720 0.5060 0.5060 0.7668 0.7668 1.8735 1.8735 2.0296 2.0296 4.9264 4.9264 8.1188 8.1188 8.7189 8.7189 9.5832 9.5832 k = 0.5000-0.4860-0.9631 ( 3840 PWs) bands (ev): -8.4696 -8.4696 -8.4680 -8.4680 -3.4405 -3.4405 -3.4322 -3.4322 -3.1105 -3.1105 -3.0822 -3.0822 -3.0730 -3.0730 -0.9389 -0.9389 0.1625 0.1625 0.5029 0.5029 0.7759 0.7759 1.8846 1.8846 2.0346 2.0346 4.9046 4.9046 8.0653 8.0653 8.7197 8.7197 9.6328 9.6328 k = 0.5000-0.4736-0.9833 ( 3836 PWs) bands (ev): -8.4687 -8.4687 -8.4682 -8.4682 -3.4400 -3.4400 -3.4326 -3.4326 -3.1101 -3.1101 -3.0823 -3.0823 -3.0733 -3.0733 -0.9460 -0.9460 0.1484 0.1484 0.5080 0.5080 0.7905 0.7905 1.8950 1.8950 2.0405 2.0405 4.8818 4.8818 8.0138 8.0138 8.7225 8.7225 9.6696 9.6696 k = 0.5000-0.4613-1.0036 ( 3838 PWs) bands (ev): -8.4695 -8.4695 -8.4678 -8.4678 -3.4401 -3.4401 -3.4326 -3.4326 -3.1100 -3.1100 -3.0822 -3.0822 -3.0734 -3.0734 -0.9538 -0.9538 0.1313 0.1313 0.5201 0.5201 0.8101 0.8101 1.9047 1.9047 2.0472 2.0472 4.8586 4.8586 7.9650 7.9650 8.7268 8.7268 9.6934 9.6934 k = 0.5000-0.4489-1.0238 ( 3834 PWs) bands (ev): -8.4713 -8.4713 -8.4677 -8.4677 -3.4407 -3.4407 -3.4321 -3.4321 -3.1103 -3.1103 -3.0820 -3.0820 -3.0734 -3.0734 -0.9621 -0.9621 0.1129 0.1129 0.5379 0.5379 0.8342 0.8342 1.9134 1.9134 2.0544 2.0544 4.8356 4.8356 7.9191 7.9191 8.7324 8.7324 9.7044 9.7044 k = 0.5000-0.4366-1.0440 ( 3838 PWs) bands (ev): -8.4738 -8.4738 -8.4680 -8.4680 -3.4416 -3.4416 -3.4314 -3.4314 -3.1109 -3.1109 -3.0819 -3.0819 -3.0734 -3.0734 -0.9704 -0.9704 0.0946 0.0946 0.5605 0.5605 0.8619 0.8619 1.9211 1.9211 2.0621 2.0621 4.8135 4.8135 7.8767 7.8767 8.7389 8.7389 9.7036 9.7036 k = 0.8138-0.3449-0.8657 ( 3838 PWs) bands (ev): -8.4738 -8.4738 -8.4680 -8.4680 -3.4416 -3.4416 -3.4314 -3.4314 -3.1109 -3.1109 -3.0819 -3.0819 -3.0734 -3.0734 -0.9704 -0.9704 0.0946 0.0946 0.5605 0.5605 0.8619 0.8619 1.9211 1.9211 2.0621 2.0621 4.8135 4.8135 7.8767 7.8767 8.7389 8.7389 9.7036 9.7036 k = 0.8071-0.3344-0.8454 ( 3842 PWs) bands (ev): -8.4773 -8.4773 -8.4689 -8.4689 -3.4428 -3.4428 -3.4306 -3.4306 -3.1117 -3.1117 -3.0817 -3.0817 -3.0732 -3.0732 -0.9784 -0.9784 0.0774 0.0774 0.5874 0.5874 0.8929 0.8929 1.9277 1.9277 2.0701 2.0701 4.7926 4.7926 7.8379 7.8379 8.7460 8.7460 9.6924 9.6924 k = 0.8004-0.3240-0.8250 ( 3838 PWs) bands (ev): -8.4815 -8.4815 -8.4704 -8.4704 -3.4441 -3.4441 -3.4299 -3.4299 -3.1127 -3.1127 -3.0817 -3.0817 -3.0728 -3.0728 -0.9858 -0.9858 0.0623 0.0623 0.6178 0.6178 0.9264 0.9264 1.9332 1.9332 2.0783 2.0783 4.7735 4.7735 7.8034 7.8034 8.7535 8.7535 9.6723 9.6723 k = 0.7938-0.3135-0.8047 ( 3836 PWs) bands (ev): -8.4867 -8.4867 -8.4724 -8.4724 -3.4454 -3.4454 -3.4292 -3.4292 -3.1138 -3.1138 -3.0818 -3.0818 -3.0724 -3.0724 -0.9922 -0.9922 0.0499 0.0499 0.6513 0.6513 0.9618 0.9618 1.9376 1.9376 2.0865 2.0865 4.7566 4.7566 7.7733 7.7733 8.7610 8.7610 9.6451 9.6451 k = 0.7871-0.3031-0.7844 ( 3838 PWs) bands (ev): -8.4928 -8.4928 -8.4751 -8.4751 -3.4468 -3.4468 -3.4286 -3.4286 -3.1150 -3.1150 -3.0820 -3.0820 -3.0719 -3.0719 -0.9973 -0.9973 0.0405 0.0405 0.6876 0.6876 0.9986 0.9986 1.9411 1.9411 2.0948 2.0948 4.7422 4.7422 7.7480 7.7480 8.7685 8.7685 9.6126 9.6126 k = 0.7804-0.2926-0.7641 ( 3844 PWs) bands (ev): -8.4998 -8.4998 -8.4784 -8.4784 -3.4482 -3.4482 -3.4282 -3.4282 -3.1162 -3.1162 -3.0824 -3.0824 -3.0714 -3.0714 -1.0010 -1.0010 0.0346 0.0346 0.7262 0.7262 1.0362 1.0362 1.9436 1.9436 2.1029 2.1029 4.7307 4.7307 7.7276 7.7276 8.7758 8.7758 9.5763 9.5763 k = 0.7737-0.2822-0.7438 ( 3844 PWs) bands (ev): -8.5077 -8.5077 -8.4823 -8.4823 -3.4496 -3.4496 -3.4279 -3.4279 -3.1174 -3.1174 -3.0830 -3.0830 -3.0709 -3.0709 -1.0028 -1.0028 0.0325 0.0325 0.7668 0.7668 1.0743 1.0743 1.9456 1.9456 2.1109 2.1109 4.7224 4.7224 7.7124 7.7124 8.7827 8.7827 9.5373 9.5373 k = 0.7671-0.2717-0.7235 ( 3842 PWs) bands (ev): -8.5166 -8.5166 -8.4869 -8.4869 -3.4509 -3.4509 -3.4278 -3.4278 -3.1187 -3.1187 -3.0836 -3.0836 -3.0705 -3.0705 -1.0028 -1.0028 0.0342 0.0342 0.8089 0.8089 1.1124 1.1124 1.9473 1.9473 2.1189 2.1189 4.7172 4.7172 7.7024 7.7024 8.7892 8.7892 9.4967 9.4967 k = 0.7604-0.2613-0.7031 ( 3846 PWs) bands (ev): -8.5264 -8.5264 -8.4920 -8.4920 -3.4522 -3.4522 -3.4278 -3.4278 -3.1199 -3.1199 -3.0844 -3.0844 -3.0701 -3.0701 -1.0007 -1.0007 0.0401 0.0401 0.8521 0.8521 1.1500 1.1500 1.9489 1.9489 2.1268 2.1268 4.7155 4.7155 7.6979 7.6979 8.7953 8.7953 9.4554 9.4554 k = 0.7537-0.2508-0.6828 ( 3846 PWs) bands (ev): -8.5370 -8.5370 -8.4978 -8.4978 -3.4535 -3.4535 -3.4279 -3.4279 -3.1211 -3.1211 -3.0853 -3.0853 -3.0698 -3.0698 -0.9966 -0.9966 0.0501 0.0501 0.8959 0.8959 1.1870 1.1870 1.9508 1.9508 2.1347 2.1347 4.7172 4.7172 7.6987 7.6987 8.8008 8.8008 9.4139 9.4139 k = 0.7470-0.2404-0.6625 ( 3844 PWs) bands (ev): -8.5486 -8.5486 -8.5043 -8.5043 -3.4547 -3.4547 -3.4283 -3.4283 -3.1222 -3.1222 -3.0863 -3.0863 -3.0696 -3.0696 -0.9902 -0.9902 0.0643 0.0643 0.9400 0.9400 1.2228 1.2228 1.9534 1.9534 2.1429 2.1429 4.7224 4.7224 7.7050 7.7050 8.8058 8.8058 9.3727 9.3727 k = 0.7404-0.2299-0.6422 ( 3852 PWs) bands (ev): -8.5610 -8.5610 -8.5113 -8.5113 -3.4558 -3.4558 -3.4287 -3.4287 -3.1232 -3.1232 -3.0874 -3.0874 -3.0695 -3.0695 -0.9818 -0.9818 0.0826 0.0826 0.9838 0.9838 1.2572 1.2572 1.9571 1.9571 2.1515 2.1515 4.7311 4.7311 7.7166 7.7166 8.8104 8.8104 9.3321 9.3321 k = 0.7337-0.2195-0.6219 ( 3856 PWs) bands (ev): -8.5741 -8.5741 -8.5189 -8.5189 -3.4570 -3.4570 -3.4294 -3.4294 -3.1242 -3.1242 -3.0886 -3.0886 -3.0696 -3.0696 -0.9712 -0.9712 0.1052 0.1052 1.0268 1.0268 1.2900 1.2900 1.9624 1.9624 2.1608 2.1608 4.7432 4.7432 7.7335 7.7335 8.8144 8.8144 9.2925 9.2925 k = 0.7270-0.2091-0.6016 ( 3860 PWs) bands (ev): -8.5880 -8.5880 -8.5271 -8.5271 -3.4580 -3.4580 -3.4301 -3.4301 -3.1252 -3.1252 -3.0899 -3.0899 -3.0697 -3.0697 -0.9585 -0.9585 0.1319 0.1319 1.0685 1.0685 1.3211 1.3211 1.9694 1.9694 2.1710 2.1710 4.7586 4.7586 7.7556 7.7556 8.8179 8.8179 9.2538 9.2538 k = 0.7203-0.1986-0.5812 ( 3862 PWs) bands (ev): -8.6026 -8.6026 -8.5357 -8.5357 -3.4590 -3.4590 -3.4310 -3.4310 -3.1260 -3.1260 -3.0912 -3.0912 -3.0699 -3.0699 -0.9440 -0.9440 0.1625 0.1625 1.1082 1.1082 1.3505 1.3505 1.9787 1.9787 2.1825 2.1825 4.7772 4.7772 7.7826 7.7826 8.8208 8.8208 9.2161 9.2161 k = 0.7136-0.1882-0.5609 ( 3852 PWs) bands (ev): -8.6179 -8.6179 -8.5449 -8.5449 -3.4599 -3.4599 -3.4320 -3.4320 -3.1268 -3.1268 -3.0925 -3.0925 -3.0702 -3.0702 -0.9276 -0.9276 0.1971 0.1971 1.1455 1.1455 1.3783 1.3783 1.9903 1.9903 2.1954 2.1954 4.7990 4.7990 7.8143 7.8143 8.8231 8.8231 9.1793 9.1793 k = 0.7070-0.1777-0.5406 ( 3858 PWs) bands (ev): -8.6337 -8.6337 -8.5545 -8.5545 -3.4608 -3.4608 -3.4331 -3.4331 -3.1276 -3.1276 -3.0939 -3.0939 -3.0706 -3.0706 -0.9095 -0.9095 0.2352 0.2352 1.1798 1.1798 1.4046 1.4046 2.0045 2.0045 2.2101 2.2101 4.8237 4.8237 7.8504 7.8504 8.8245 8.8245 9.1435 9.1435 k = 0.7003-0.1673-0.5203 ( 3854 PWs) bands (ev): -8.6500 -8.6500 -8.5646 -8.5646 -3.4617 -3.4617 -3.4343 -3.4343 -3.1284 -3.1284 -3.0953 -3.0953 -3.0711 -3.0711 -0.8901 -0.8901 0.2769 0.2769 1.2108 1.2108 1.4297 1.4297 2.0214 2.0214 2.2267 2.2267 4.8511 4.8511 7.8904 7.8904 8.8248 8.8248 9.1083 9.1083 k = 0.6936-0.1568-0.5000 ( 3854 PWs) bands (ev): -8.6667 -8.6667 -8.5749 -8.5749 -3.4625 -3.4625 -3.4356 -3.4356 -3.1291 -3.1291 -3.0966 -3.0966 -3.0716 -3.0716 -0.8694 -0.8694 0.3217 0.3217 1.2384 1.2384 1.4540 1.4540 2.0409 2.0409 2.2453 2.2453 4.8812 4.8812 7.9339 7.9339 8.8237 8.8237 9.0740 9.0740 k = 0.6869-0.1464-0.4797 ( 3852 PWs) bands (ev): -8.6838 -8.6838 -8.5856 -8.5856 -3.4632 -3.4632 -3.4369 -3.4369 -3.1298 -3.1298 -3.0979 -3.0979 -3.0722 -3.0722 -0.8477 -0.8477 0.3694 0.3694 1.2626 1.2626 1.4778 1.4778 2.0632 2.0632 2.2658 2.2658 4.9137 4.9137 7.9802 7.9802 8.8207 8.8207 9.0403 9.0403 k = 0.6803-0.1359-0.4594 ( 3858 PWs) bands (ev): -8.7012 -8.7012 -8.5966 -8.5966 -3.4640 -3.4640 -3.4384 -3.4384 -3.1305 -3.1305 -3.0992 -3.0992 -3.0729 -3.0729 -0.8252 -0.8252 0.4195 0.4195 1.2837 1.2837 1.5011 1.5011 2.0880 2.0880 2.2882 2.2882 4.9483 4.9483 8.0285 8.0285 8.8152 8.8152 9.0078 9.0078 k = 0.6736-0.1255-0.4390 ( 3858 PWs) bands (ev): -8.7187 -8.7187 -8.6078 -8.6078 -3.4647 -3.4647 -3.4398 -3.4398 -3.1313 -3.1313 -3.1004 -3.1004 -3.0736 -3.0736 -0.8023 -0.8023 0.4716 0.4716 1.3023 1.3023 1.5244 1.5244 2.1151 2.1151 2.3123 2.3123 4.9850 4.9850 8.0777 8.0777 8.8066 8.8066 8.9768 8.9768 k = 0.6669-0.1150-0.4187 ( 3858 PWs) bands (ev): -8.7364 -8.7364 -8.6192 -8.6192 -3.4653 -3.4653 -3.4412 -3.4412 -3.1321 -3.1321 -3.1015 -3.1015 -3.0743 -3.0743 -0.7792 -0.7792 0.5252 0.5252 1.3191 1.3191 1.5479 1.5479 2.1444 2.1444 2.3378 2.3378 5.0232 5.0232 8.1265 8.1265 8.7943 8.7943 8.9482 8.9482 k = 0.6602-0.1046-0.3984 ( 3860 PWs) bands (ev): -8.7542 -8.7542 -8.6306 -8.6306 -3.4660 -3.4660 -3.4427 -3.4427 -3.1330 -3.1330 -3.1025 -3.1025 -3.0751 -3.0751 -0.7561 -0.7561 0.5795 0.5795 1.3348 1.3348 1.5719 1.5719 2.1755 2.1755 2.3644 2.3644 5.0629 5.0629 8.1729 8.1729 8.7786 8.7786 8.9225 8.9225 k = 0.6536-0.0941-0.3781 ( 3870 PWs) bands (ev): -8.7719 -8.7719 -8.6422 -8.6422 -3.4667 -3.4667 -3.4441 -3.4441 -3.1339 -3.1339 -3.1034 -3.1034 -3.0759 -3.0759 -0.7333 -0.7333 0.6338 0.6338 1.3504 1.3504 1.5968 1.5968 2.2082 2.2082 2.3918 2.3918 5.1036 5.1036 8.2143 8.2143 8.7606 8.7606 8.8998 8.8998 k = 0.6469-0.0837-0.3578 ( 3868 PWs) bands (ev): -8.7894 -8.7894 -8.6537 -8.6537 -3.4673 -3.4673 -3.4455 -3.4455 -3.1349 -3.1349 -3.1041 -3.1041 -3.0767 -3.0767 -0.7112 -0.7112 0.6870 0.6870 1.3668 1.3668 1.6231 1.6231 2.2420 2.2420 2.4198 2.4198 5.1451 5.1451 8.2472 8.2472 8.7430 8.7430 8.8799 8.8799 k = 0.6402-0.0732-0.3375 ( 3870 PWs) bands (ev): -8.8068 -8.8068 -8.6651 -8.6651 -3.4680 -3.4680 -3.4469 -3.4469 -3.1360 -3.1360 -3.1047 -3.1047 -3.0775 -3.0775 -0.6898 -0.6898 0.7381 0.7381 1.3853 1.3853 1.6510 1.6510 2.2767 2.2767 2.4481 2.4481 5.1868 5.1868 8.2674 8.2674 8.7294 8.7294 8.8623 8.8623 k = 0.6335-0.0628-0.3171 ( 3868 PWs) bands (ev): -8.8239 -8.8239 -8.6765 -8.6765 -3.4686 -3.4686 -3.4482 -3.4482 -3.1371 -3.1371 -3.1051 -3.1051 -3.0783 -3.0783 -0.6694 -0.6694 0.7859 0.7859 1.4070 1.4070 1.6808 1.6808 2.3120 2.3120 2.4764 2.4764 5.2284 5.2284 8.2713 8.2713 8.7219 8.7219 8.8472 8.8472 k = 0.6269-0.0524-0.2968 ( 3870 PWs) bands (ev): -8.8407 -8.8407 -8.6876 -8.6876 -3.4693 -3.4693 -3.4495 -3.4495 -3.1383 -3.1383 -3.1055 -3.1055 -3.0791 -3.0791 -0.6501 -0.6501 0.8289 0.8289 1.4331 1.4331 1.7128 1.7128 2.3475 2.3475 2.5047 2.5047 5.2694 5.2694 8.2574 8.2574 8.7196 8.7196 8.8361 8.8361 k = 0.6202-0.0419-0.2765 ( 3874 PWs) bands (ev): -8.8570 -8.8570 -8.6986 -8.6986 -3.4699 -3.4699 -3.4507 -3.4507 -3.1396 -3.1396 -3.1057 -3.1057 -3.0799 -3.0799 -0.6321 -0.6321 0.8663 0.8663 1.4645 1.4645 1.7470 1.7470 2.3831 2.3831 2.5327 2.5327 5.3092 5.3092 8.2269 8.2269 8.7180 8.7180 8.8312 8.8312 k = 0.6135-0.0315-0.2562 ( 3870 PWs) bands (ev): -8.8729 -8.8729 -8.7093 -8.7093 -3.4706 -3.4706 -3.4518 -3.4518 -3.1408 -3.1408 -3.1058 -3.1058 -3.0806 -3.0806 -0.6156 -0.6156 0.8973 0.8973 1.5016 1.5016 1.7832 1.7832 2.4185 2.4185 2.5604 2.5604 5.3473 5.3473 8.1829 8.1829 8.7120 8.7120 8.8336 8.8336 k = 0.6068-0.0210-0.2359 ( 3866 PWs) bands (ev): -8.8882 -8.8882 -8.7196 -8.7196 -3.4712 -3.4712 -3.4529 -3.4529 -3.1421 -3.1421 -3.1059 -3.1059 -3.0814 -3.0814 -0.6004 -0.6004 0.9218 0.9218 1.5446 1.5446 1.8212 1.8212 2.4536 2.4536 2.5879 2.5879 5.3832 5.3832 8.1285 8.1285 8.7009 8.7009 8.8408 8.8408 k = 0.6001-0.0106-0.2156 ( 3868 PWs) bands (ev): -8.9030 -8.9030 -8.7296 -8.7296 -3.4719 -3.4719 -3.4539 -3.4539 -3.1434 -3.1434 -3.1058 -3.1058 -3.0821 -3.0821 -0.5867 -0.5867 0.9401 0.9401 1.5928 1.5928 1.8605 1.8605 2.4882 2.4882 2.6151 2.6151 5.4162 5.4162 8.0661 8.0661 8.6868 8.6868 8.8482 8.8482 k = 0.5935-0.0001-0.1952 ( 3870 PWs) bands (ev): -8.9170 -8.9170 -8.7392 -8.7392 -3.4725 -3.4725 -3.4548 -3.4548 -3.1446 -3.1446 -3.1058 -3.1058 -3.0827 -3.0827 -0.5744 -0.5744 0.9529 0.9529 1.6452 1.6452 1.9008 1.9008 2.5221 2.5221 2.6422 2.6422 5.4460 5.4460 7.9977 7.9977 8.6719 8.6719 8.8525 8.8525 k = 0.5868 0.0103-0.1749 ( 3870 PWs) bands (ev): -8.9303 -8.9303 -8.7483 -8.7483 -3.4732 -3.4732 -3.4556 -3.4556 -3.1459 -3.1459 -3.1056 -3.1056 -3.0833 -3.0833 -0.5635 -0.5635 0.9613 0.9613 1.7005 1.7005 1.9413 1.9413 2.5550 2.5550 2.6695 2.6695 5.4719 5.4719 7.9248 7.9248 8.6582 8.6582 8.8521 8.8521 k = 0.5801 0.0208-0.1546 ( 3868 PWs) bands (ev): -8.9429 -8.9429 -8.7570 -8.7570 -3.4738 -3.4738 -3.4563 -3.4563 -3.1471 -3.1471 -3.1055 -3.1055 -3.0839 -3.0839 -0.5540 -0.5540 0.9661 0.9661 1.7574 1.7574 1.9813 1.9813 2.5865 2.5865 2.6973 2.6973 5.4938 5.4938 7.8488 7.8488 8.6466 8.6466 8.8469 8.8469 k = 0.5734 0.0312-0.1343 ( 3872 PWs) bands (ev): -8.9546 -8.9546 -8.7650 -8.7650 -3.4744 -3.4744 -3.4570 -3.4570 -3.1482 -3.1482 -3.1053 -3.1053 -3.0845 -3.0845 -0.5457 -0.5457 0.9683 0.9683 1.8148 1.8148 2.0202 2.0202 2.6162 2.6162 2.7260 2.7260 5.5114 5.5114 7.7710 7.7710 8.6380 8.6380 8.8376 8.8376 k = 0.5668 0.0417-0.1140 ( 3866 PWs) bands (ev): -8.9655 -8.9655 -8.7725 -8.7725 -3.4749 -3.4749 -3.4576 -3.4576 -3.1493 -3.1493 -3.1051 -3.1051 -3.0849 -3.0849 -0.5386 -0.5386 0.9684 0.9684 1.8715 1.8715 2.0571 2.0571 2.6437 2.6437 2.7557 2.7557 5.5246 5.5246 7.6927 7.6927 8.6327 8.6327 8.8254 8.8254 k = 0.5601 0.0521-0.0937 ( 3864 PWs) bands (ev): -8.9754 -8.9754 -8.7794 -8.7794 -3.4755 -3.4755 -3.4581 -3.4581 -3.1502 -3.1502 -3.1049 -3.1049 -3.0854 -3.0854 -0.5325 -0.5325 0.9672 0.9672 1.9264 1.9264 2.0916 2.0916 2.6687 2.6687 2.7865 2.7865 5.5337 5.5337 7.6155 7.6155 8.6307 8.6307 8.8117 8.8117 k = 0.5534 0.0626-0.0734 ( 3864 PWs) bands (ev): -8.9844 -8.9844 -8.7857 -8.7857 -3.4760 -3.4760 -3.4585 -3.4585 -3.1512 -3.1512 -3.1047 -3.1047 -3.0857 -3.0857 -0.5274 -0.5274 0.9651 0.9651 1.9785 1.9785 2.1229 2.1229 2.6911 2.6911 2.8179 2.8179 5.5390 5.5390 7.5408 7.5408 8.6316 8.6316 8.7980 8.7980 k = 0.5467 0.0730-0.0530 ( 3856 PWs) bands (ev): -8.9924 -8.9924 -8.7912 -8.7912 -3.4764 -3.4764 -3.4589 -3.4589 -3.1520 -3.1520 -3.1045 -3.1045 -3.0861 -3.0861 -0.5232 -0.5232 0.9625 0.9625 2.0271 2.0271 2.1506 2.1506 2.7110 2.7110 2.8491 2.8491 5.5410 5.5410 7.4701 7.4701 8.6348 8.6348 8.7854 8.7854 k = 0.5401 0.0835-0.0327 ( 3856 PWs) bands (ev): -8.9994 -8.9994 -8.7961 -8.7961 -3.4768 -3.4768 -3.4592 -3.4592 -3.1527 -3.1527 -3.1044 -3.1044 -3.0864 -3.0864 -0.5197 -0.5197 0.9597 0.9597 2.0712 2.0712 2.1744 2.1744 2.7283 2.7283 2.8792 2.8792 5.5404 5.5404 7.4049 7.4049 8.6390 8.6390 8.7752 8.7752 k = 0.5334 0.0939-0.0124 ( 3852 PWs) bands (ev): -9.0054 -9.0054 -8.8003 -8.8003 -3.4772 -3.4772 -3.4595 -3.4595 -3.1533 -3.1533 -3.1042 -3.1042 -3.0866 -3.0866 -0.5169 -0.5169 0.9570 0.9570 2.1104 2.1104 2.1940 2.1940 2.7432 2.7432 2.9071 2.9071 5.5380 5.5380 7.3467 7.3467 8.6431 8.6431 8.7682 8.7682 k = 0.5267 0.1043 0.0079 ( 3852 PWs) bands (ev): -9.0103 -9.0103 -8.8037 -8.8037 -3.4774 -3.4774 -3.4597 -3.4597 -3.1538 -3.1538 -3.1041 -3.1041 -3.0868 -3.0868 -0.5148 -0.5148 0.9545 0.9545 2.1441 2.1441 2.2093 2.2093 2.7557 2.7557 2.9317 2.9317 5.5347 5.5347 7.2969 7.2969 8.6460 8.6460 8.7647 8.7647 k = 0.5200 0.1148 0.0282 ( 3854 PWs) bands (ev): -9.0142 -9.0142 -8.8064 -8.8064 -3.4777 -3.4777 -3.4599 -3.4599 -3.1542 -3.1542 -3.1040 -3.1040 -3.0870 -3.0870 -0.5132 -0.5132 0.9525 0.9525 2.1720 2.1720 2.2199 2.2199 2.7657 2.7657 2.9521 2.9521 5.5311 5.5311 7.2567 7.2567 8.6476 8.6476 8.7640 8.7640 k = 0.5134 0.1252 0.0485 ( 3854 PWs) bands (ev): -9.0169 -9.0169 -8.8083 -8.8083 -3.4778 -3.4778 -3.4600 -3.4600 -3.1545 -3.1545 -3.1039 -3.1039 -3.0871 -3.0871 -0.5121 -0.5121 0.9509 0.9509 2.1938 2.1938 2.2259 2.2259 2.7729 2.7729 2.9673 2.9673 5.5280 5.5280 7.2272 7.2272 8.6479 8.6479 8.7651 8.7651 k = 0.5067 0.1357 0.0689 ( 3850 PWs) bands (ev): -9.0186 -9.0186 -8.8095 -8.8095 -3.4779 -3.4779 -3.4601 -3.4601 -3.1547 -3.1547 -3.1039 -3.1039 -3.0871 -3.0871 -0.5114 -0.5114 0.9500 0.9500 2.2092 2.2092 2.2273 2.2273 2.7773 2.7773 2.9767 2.9767 5.5259 5.5259 7.2092 7.2092 8.6478 8.6478 8.7665 8.7665 k = 0.5000 0.1461 0.0892 ( 3844 PWs) bands (ev): -9.0191 -9.0191 -8.8099 -8.8099 -3.4780 -3.4780 -3.4601 -3.4601 -3.1547 -3.1547 -3.1038 -3.1038 -3.0872 -3.0872 -0.5112 -0.5112 0.9497 0.9497 2.2160 2.2160 2.2260 2.2260 2.7788 2.7788 2.9799 2.9799 5.5251 5.5251 7.2031 7.2031 8.6477 8.6477 8.7670 8.7670 k = 0.5000 0.1461 0.0892 ( 3844 PWs) bands (ev): -9.0191 -9.0191 -8.8099 -8.8099 -3.4780 -3.4780 -3.4601 -3.4601 -3.1547 -3.1547 -3.1038 -3.1038 -3.0872 -3.0872 -0.5112 -0.5112 0.9497 0.9497 2.2160 2.2160 2.2260 2.2260 2.7788 2.7788 2.9799 2.9799 5.5251 5.5251 7.2031 7.2031 8.6477 8.6477 8.7670 8.7670 k = 0.4773 0.1395 0.0851 ( 3850 PWs) bands (ev): -9.0205 -9.0205 -8.8084 -8.8084 -3.4780 -3.4780 -3.4602 -3.4602 -3.1548 -3.1548 -3.1039 -3.1039 -3.0872 -3.0872 -0.5154 -0.5154 0.9554 0.9554 2.2119 2.2119 2.2311 2.2311 2.7791 2.7791 2.9796 2.9796 5.5207 5.5207 7.2033 7.2033 8.6472 8.6472 8.7664 8.7664 k = 0.4545 0.1328 0.0811 ( 3851 PWs) bands (ev): -9.0244 -9.0244 -8.8040 -8.8040 -3.4780 -3.4780 -3.4602 -3.4602 -3.1548 -3.1548 -3.1039 -3.1039 -3.0872 -3.0872 -0.5280 -0.5280 0.9723 0.9723 2.2057 2.2057 2.2404 2.2404 2.7799 2.7799 2.9789 2.9789 5.5074 5.5074 7.2039 7.2039 8.6457 8.6457 8.7646 8.7646 k = 0.4318 0.1262 0.0770 ( 3857 PWs) bands (ev): -9.0305 -9.0305 -8.7971 -8.7971 -3.4780 -3.4780 -3.4602 -3.4602 -3.1549 -3.1549 -3.1039 -3.1039 -3.0873 -3.0873 -0.5480 -0.5480 0.9996 0.9996 2.1996 2.1996 2.2515 2.2515 2.7812 2.7812 2.9778 2.9778 5.4855 5.4855 7.2047 7.2047 8.6432 8.6432 8.7617 8.7617 k = 0.4091 0.1196 0.0730 ( 3857 PWs) bands (ev): -9.0383 -9.0383 -8.7882 -8.7882 -3.4780 -3.4780 -3.4603 -3.4603 -3.1550 -3.1550 -3.1039 -3.1039 -3.0874 -3.0874 -0.5744 -0.5744 1.0358 1.0358 2.1939 2.1939 2.2646 2.2646 2.7830 2.7830 2.9762 2.9762 5.4554 5.4554 7.2059 7.2059 8.6397 8.6397 8.7576 8.7576 k = 0.3864 0.1129 0.0689 ( 3854 PWs) bands (ev): -9.0474 -9.0474 -8.7778 -8.7778 -3.4780 -3.4780 -3.4604 -3.4604 -3.1552 -3.1552 -3.1039 -3.1039 -3.0875 -3.0875 -0.6059 -0.6059 1.0796 1.0796 2.1883 2.1883 2.2798 2.2798 2.7853 2.7853 2.9741 2.9741 5.4175 5.4175 7.2073 7.2073 8.6355 8.6355 8.7526 8.7526 k = 0.3636 0.1063 0.0649 ( 3866 PWs) bands (ev): -9.0573 -9.0573 -8.7663 -8.7663 -3.4780 -3.4780 -3.4605 -3.4605 -3.1554 -3.1554 -3.1040 -3.1040 -3.0877 -3.0877 -0.6412 -0.6412 1.1291 1.1291 2.1830 2.1830 2.2974 2.2974 2.7881 2.7881 2.9716 2.9716 5.3724 5.3724 7.2089 7.2089 8.6305 8.6305 8.7467 8.7467 k = 0.3409 0.0996 0.0608 ( 3869 PWs) bands (ev): -9.0677 -9.0677 -8.7542 -8.7542 -3.4780 -3.4780 -3.4606 -3.4606 -3.1556 -3.1556 -3.1040 -3.1040 -3.0878 -3.0878 -0.6790 -0.6790 1.1828 1.1828 2.1777 2.1777 2.3177 2.3177 2.7913 2.7913 2.9687 2.9687 5.3209 5.3209 7.2106 7.2106 8.6249 8.6249 8.7402 8.7402 k = 0.3182 0.0930 0.0567 ( 3872 PWs) bands (ev): -9.0782 -9.0782 -8.7418 -8.7418 -3.4781 -3.4781 -3.4608 -3.4608 -3.1558 -3.1558 -3.1040 -3.1040 -3.0880 -3.0880 -0.7182 -0.7182 1.2389 1.2389 2.1724 2.1724 2.3410 2.3410 2.7950 2.7950 2.9654 2.9654 5.2637 5.2637 7.2123 7.2123 8.6188 8.6188 8.7331 8.7331 k = 0.2955 0.0863 0.0527 ( 3878 PWs) bands (ev): -9.0886 -9.0886 -8.7293 -8.7293 -3.4781 -3.4781 -3.4609 -3.4609 -3.1561 -3.1561 -3.1040 -3.1040 -3.0882 -3.0882 -0.7579 -0.7579 1.2961 1.2961 2.1671 2.1671 2.3676 2.3676 2.7991 2.7991 2.9617 2.9617 5.2016 5.2016 7.2139 7.2139 8.6123 8.6123 8.7255 8.7255 k = 0.2727 0.0797 0.0486 ( 3878 PWs) bands (ev): -9.0988 -9.0988 -8.7169 -8.7169 -3.4781 -3.4781 -3.4611 -3.4611 -3.1563 -3.1563 -3.1041 -3.1041 -3.0884 -3.0884 -0.7971 -0.7971 1.3528 1.3528 2.1618 2.1618 2.3977 2.3977 2.8036 2.8036 2.9576 2.9576 5.1355 5.1355 7.2155 7.2155 8.6057 8.6057 8.7178 8.7178 k = 0.2500 0.0731 0.0446 ( 3881 PWs) bands (ev): -9.1085 -9.1085 -8.7050 -8.7050 -3.4781 -3.4781 -3.4612 -3.4612 -3.1566 -3.1566 -3.1041 -3.1041 -3.0886 -3.0886 -0.8352 -0.8352 1.4079 1.4079 2.1565 2.1565 2.4314 2.4314 2.8085 2.8085 2.9532 2.9532 5.0664 5.0664 7.2170 7.2170 8.5990 8.5990 8.7100 8.7100 k = 0.2273 0.0664 0.0405 ( 3887 PWs) bands (ev): -9.1177 -9.1177 -8.6935 -8.6935 -3.4781 -3.4781 -3.4614 -3.4614 -3.1569 -3.1569 -3.1041 -3.1041 -3.0888 -3.0888 -0.8715 -0.8715 1.4601 1.4601 2.1511 2.1511 2.4687 2.4687 2.8137 2.8137 2.9484 2.9484 4.9953 4.9953 7.2184 7.2184 8.5924 8.5924 8.7023 8.7023 k = 0.2045 0.0598 0.0365 ( 3881 PWs) bands (ev): -9.1263 -9.1263 -8.6828 -8.6828 -3.4781 -3.4781 -3.4615 -3.4615 -3.1572 -3.1572 -3.1041 -3.1041 -3.0890 -3.0890 -0.9057 -0.9057 1.5086 1.5086 2.1458 2.1458 2.5092 2.5092 2.8192 2.8192 2.9433 2.9433 4.9233 4.9233 7.2197 7.2197 8.5860 8.5860 8.6948 8.6948 k = 0.1818 0.0531 0.0324 ( 3881 PWs) bands (ev): -9.1341 -9.1341 -8.6728 -8.6728 -3.4781 -3.4781 -3.4617 -3.4617 -3.1575 -3.1575 -3.1041 -3.1041 -3.0891 -3.0891 -0.9372 -0.9372 1.5528 1.5528 2.1406 2.1406 2.5522 2.5522 2.8249 2.8249 2.9380 2.9380 4.8518 4.8518 7.2208 7.2208 8.5799 8.5799 8.6878 8.6878 k = 0.1591 0.0465 0.0284 ( 3884 PWs) bands (ev): -9.1412 -9.1412 -8.6638 -8.6638 -3.4782 -3.4782 -3.4618 -3.4618 -3.1578 -3.1578 -3.1041 -3.1041 -3.0893 -3.0893 -0.9657 -0.9657 1.5920 1.5920 2.1355 2.1355 2.5969 2.5969 2.8308 2.8308 2.9325 2.9325 4.7820 4.7820 7.2218 7.2218 8.5743 8.5743 8.6812 8.6812 k = 0.1364 0.0399 0.0243 ( 3875 PWs) bands (ev): -9.1474 -9.1474 -8.6558 -8.6558 -3.4782 -3.4782 -3.4619 -3.4619 -3.1580 -3.1580 -3.1041 -3.1041 -3.0895 -3.0895 -0.9909 -0.9909 1.6261 1.6261 2.1308 2.1308 2.6417 2.6417 2.8368 2.8368 2.9268 2.9268 4.7156 4.7156 7.2226 7.2226 8.5692 8.5692 8.6753 8.6753 k = 0.1136 0.0332 0.0203 ( 3887 PWs) bands (ev): -9.1528 -9.1528 -8.6488 -8.6488 -3.4782 -3.4782 -3.4620 -3.4620 -3.1582 -3.1582 -3.1041 -3.1041 -3.0896 -3.0896 -1.0126 -1.0126 1.6549 1.6549 2.1264 2.1264 2.6851 2.6851 2.8428 2.8428 2.9211 2.9211 4.6543 4.6543 7.2233 7.2233 8.5647 8.5647 8.6701 8.6701 k = 0.0909 0.0266 0.0162 ( 3881 PWs) bands (ev): -9.1572 -9.1572 -8.6431 -8.6431 -3.4782 -3.4782 -3.4621 -3.4621 -3.1584 -3.1584 -3.1041 -3.1041 -3.0897 -3.0897 -1.0307 -1.0307 1.6783 1.6783 2.1225 2.1225 2.7249 2.7249 2.8488 2.8488 2.9154 2.9154 4.6001 4.6001 7.2238 7.2238 8.5610 8.5610 8.6657 8.6657 k = 0.0682 0.0199 0.0122 ( 3881 PWs) bands (ev): -9.1606 -9.1606 -8.6385 -8.6385 -3.4782 -3.4782 -3.4622 -3.4622 -3.1586 -3.1586 -3.1041 -3.1041 -3.0898 -3.0898 -1.0448 -1.0448 1.6965 1.6965 2.1194 2.1194 2.7591 2.7591 2.8543 2.8543 2.9100 2.9100 4.5550 4.5550 7.2243 7.2243 8.5580 8.5580 8.6623 8.6623 k = 0.0455 0.0133 0.0081 ( 3887 PWs) bands (ev): -9.1631 -9.1631 -8.6352 -8.6352 -3.4782 -3.4782 -3.4623 -3.4623 -3.1587 -3.1587 -3.1042 -3.1042 -3.0899 -3.0899 -1.0550 -1.0550 1.7094 1.7094 2.1170 2.1170 2.7855 2.7855 2.8592 2.8592 2.9053 2.9053 4.5209 4.5209 7.2246 7.2246 8.5558 8.5558 8.6598 8.6598 k = 0.0227 0.0066 0.0041 ( 3884 PWs) bands (ev): -9.1646 -9.1646 -8.6333 -8.6333 -3.4782 -3.4782 -3.4623 -3.4623 -3.1587 -3.1587 -3.1042 -3.1042 -3.0899 -3.0899 -1.0612 -1.0612 1.7172 1.7172 2.1155 2.1155 2.8022 2.8022 2.8628 2.8628 2.9018 2.9018 4.4996 4.4996 7.2247 7.2247 8.5545 8.5545 8.6582 8.6582 k = 0.0000 0.0000 0.0000 ( 3881 PWs) bands (ev): -9.1651 -9.1651 -8.6326 -8.6326 -3.4782 -3.4782 -3.4623 -3.4623 -3.1588 -3.1588 -3.1042 -3.1042 -3.0899 -3.0899 -1.0632 -1.0632 1.7197 1.7197 2.1150 2.1150 2.8079 2.8079 2.8641 2.8641 2.9005 2.9005 4.4924 4.4924 7.2248 7.2248 8.5541 8.5541 8.6577 8.6577 k = 0.0000 0.0000 0.0000 ( 3881 PWs) bands (ev): -9.1651 -9.1651 -8.6326 -8.6326 -3.4782 -3.4782 -3.4623 -3.4623 -3.1588 -3.1588 -3.1042 -3.1042 -3.0899 -3.0899 -1.0632 -1.0632 1.7197 1.7197 2.1150 2.1150 2.8079 2.8079 2.8641 2.8641 2.9005 2.9005 4.4924 4.4924 7.2248 7.2248 8.5541 8.5541 8.6577 8.6577 k = 0.0067-0.0105-0.0205 ( 3881 PWs) bands (ev): -9.1645 -9.1645 -8.6323 -8.6323 -3.4782 -3.4782 -3.4622 -3.4622 -3.1587 -3.1587 -3.1042 -3.1042 -3.0899 -3.0899 -1.0625 -1.0625 1.7179 1.7179 2.1115 2.1115 2.8038 2.8038 2.8630 2.8630 2.8956 2.8956 4.4995 4.4995 7.2304 7.2304 8.5514 8.5514 8.6547 8.6547 k = 0.0135-0.0211-0.0409 ( 3877 PWs) bands (ev): -9.1627 -9.1627 -8.6314 -8.6314 -3.4780 -3.4780 -3.4621 -3.4621 -3.1584 -3.1584 -3.1042 -3.1042 -3.0898 -3.0898 -1.0604 -1.0604 1.7124 1.7124 2.1010 2.1010 2.7914 2.7914 2.8588 2.8588 2.8825 2.8825 4.5202 4.5202 7.2471 7.2471 8.5410 8.5410 8.6487 8.6487 k = 0.0202-0.0316-0.0614 ( 3881 PWs) bands (ev): -9.1596 -9.1596 -8.6299 -8.6299 -3.4778 -3.4778 -3.4620 -3.4620 -3.1580 -3.1580 -3.1042 -3.1042 -3.0897 -3.0897 -1.0568 -1.0568 1.7029 1.7029 2.0834 2.0834 2.7703 2.7703 2.8460 2.8460 2.8690 2.8690 4.5531 4.5531 7.2745 7.2745 8.5179 8.5179 8.6464 8.6464 k = 0.0269-0.0421-0.0819 ( 3875 PWs) bands (ev): -9.1553 -9.1553 -8.6278 -8.6278 -3.4775 -3.4775 -3.4617 -3.4617 -3.1575 -3.1575 -3.1042 -3.1042 -3.0895 -3.0895 -1.0519 -1.0519 1.6894 1.6894 2.0590 2.0590 2.7401 2.7401 2.8206 2.8206 2.8618 2.8618 4.5962 4.5962 7.3118 7.3118 8.4805 8.4805 8.6522 8.6522 k = 0.0336-0.0526-0.1024 ( 3877 PWs) bands (ev): -9.1498 -9.1498 -8.6252 -8.6252 -3.4771 -3.4771 -3.4613 -3.4613 -3.1568 -3.1568 -3.1042 -3.1042 -3.0893 -3.0893 -1.0456 -1.0456 1.6715 1.6715 2.0278 2.0278 2.7013 2.7013 2.7895 2.7895 2.8567 2.8567 4.6473 4.6473 7.3581 7.3581 8.4320 8.4320 8.6655 8.6655 k = 0.0404-0.0632-0.1228 ( 3879 PWs) bands (ev): -9.1432 -9.1432 -8.6220 -8.6220 -3.4767 -3.4767 -3.4609 -3.4609 -3.1559 -3.1559 -3.1043 -3.1043 -3.0890 -3.0890 -1.0379 -1.0379 1.6487 1.6487 1.9901 1.9901 2.6554 2.6554 2.7560 2.7560 2.8517 2.8517 4.7040 4.7040 7.4121 7.4121 8.3766 8.3766 8.6850 8.6850 k = 0.0471-0.0737-0.1433 ( 3873 PWs) bands (ev): -9.1354 -9.1354 -8.6182 -8.6182 -3.4762 -3.4762 -3.4604 -3.4604 -3.1550 -3.1550 -3.1043 -3.1043 -3.0886 -3.0886 -1.0290 -1.0290 1.6206 1.6206 1.9466 1.9466 2.6043 2.6043 2.7214 2.7214 2.8463 2.8463 4.7642 4.7642 7.4727 7.4727 8.3180 8.3180 8.7095 8.7095 k = 0.0538-0.0842-0.1638 ( 3873 PWs) bands (ev): -9.1264 -9.1264 -8.6139 -8.6139 -3.4756 -3.4756 -3.4598 -3.4598 -3.1539 -3.1539 -3.1044 -3.1044 -3.0882 -3.0882 -1.0188 -1.0188 1.5867 1.5867 1.8980 1.8980 2.5500 2.5500 2.6860 2.6860 2.8405 2.8405 4.8260 4.8260 7.5384 7.5384 8.2588 8.2588 8.7382 8.7382 k = 0.0605-0.0947-0.1842 ( 3875 PWs) bands (ev): -9.1163 -9.1163 -8.6092 -8.6092 -3.4751 -3.4751 -3.4591 -3.4591 -3.1527 -3.1527 -3.1044 -3.1044 -3.0878 -3.0878 -1.0075 -1.0075 1.5466 1.5466 1.8453 1.8453 2.4940 2.4940 2.6501 2.6501 2.8342 2.8342 4.8876 4.8876 7.6079 7.6079 8.2013 8.2013 8.7707 8.7707 k = 0.0673-0.1053-0.2047 ( 3877 PWs) bands (ev): -9.1052 -9.1052 -8.6040 -8.6040 -3.4744 -3.4744 -3.4583 -3.4583 -3.1514 -3.1514 -3.1044 -3.1044 -3.0872 -3.0872 -0.9950 -0.9950 1.5000 1.5000 1.7895 1.7895 2.4374 2.4374 2.6137 2.6137 2.8276 2.8276 4.9477 4.9477 7.6798 7.6798 8.1473 8.1473 8.8063 8.8063 k = 0.0740-0.1158-0.2252 ( 3871 PWs) bands (ev): -9.0930 -9.0930 -8.5983 -8.5983 -3.4738 -3.4738 -3.4574 -3.4574 -3.1500 -3.1500 -3.1044 -3.1044 -3.0866 -3.0866 -0.9816 -0.9816 1.4470 1.4470 1.7315 1.7315 2.3810 2.3810 2.5770 2.5770 2.8205 2.8205 5.0051 5.0051 7.7527 7.7527 8.0985 8.0985 8.8443 8.8443 k = 0.0807-0.1263-0.2457 ( 3873 PWs) bands (ev): -9.0798 -9.0798 -8.5922 -8.5922 -3.4732 -3.4732 -3.4563 -3.4563 -3.1485 -3.1485 -3.1043 -3.1043 -3.0860 -3.0860 -0.9672 -0.9672 1.3881 1.3881 1.6720 1.6720 2.3253 2.3253 2.5398 2.5398 2.8131 2.8131 5.0586 5.0586 7.8248 7.8248 8.0567 8.0567 8.8838 8.8838 k = 0.0875-0.1368-0.2661 ( 3875 PWs) bands (ev): -9.0656 -9.0656 -8.5858 -8.5858 -3.4725 -3.4725 -3.4552 -3.4552 -3.1471 -3.1471 -3.1042 -3.1042 -3.0853 -3.0853 -0.9521 -0.9521 1.3239 1.3239 1.6114 1.6114 2.2708 2.2708 2.5021 2.5021 2.8054 2.8054 5.1076 5.1076 7.8925 7.8925 8.0254 8.0254 8.9239 8.9239 k = 0.0942-0.1474-0.2866 ( 3881 PWs) bands (ev): -9.0506 -9.0506 -8.5791 -8.5791 -3.4719 -3.4719 -3.4540 -3.4540 -3.1456 -3.1456 -3.1041 -3.1041 -3.0846 -3.0846 -0.9363 -0.9363 1.2556 1.2556 1.5500 1.5500 2.2173 2.2173 2.4638 2.4638 2.7974 2.7974 5.1513 5.1513 7.9397 7.9397 8.0207 8.0207 8.9635 8.9635 k = 0.1009-0.1579-0.3071 ( 3883 PWs) bands (ev): -9.0347 -9.0347 -8.5720 -8.5720 -3.4713 -3.4713 -3.4527 -3.4527 -3.1440 -3.1440 -3.1039 -3.1039 -3.0838 -3.0838 -0.9201 -0.9201 1.1843 1.1843 1.4881 1.4881 2.1648 2.1648 2.4247 2.4247 2.7892 2.7892 5.1895 5.1895 7.9429 7.9429 8.0661 8.0661 9.0014 9.0014 k = 0.1076-0.1684-0.3275 ( 3887 PWs) bands (ev): -9.0179 -9.0179 -8.5648 -8.5648 -3.4707 -3.4707 -3.4513 -3.4513 -3.1425 -3.1425 -3.1037 -3.1037 -3.0829 -3.0829 -0.9036 -0.9036 1.1112 1.1112 1.4260 1.4260 2.1132 2.1132 2.3848 2.3848 2.7807 2.7807 5.2218 5.2218 7.9339 7.9339 8.1294 8.1294 9.0364 9.0364 k = 0.1144-0.1789-0.3480 ( 3889 PWs) bands (ev): -9.0004 -9.0004 -8.5573 -8.5573 -3.4702 -3.4702 -3.4498 -3.4498 -3.1411 -3.1411 -3.1033 -3.1033 -3.0820 -3.0820 -0.8869 -0.8869 1.0373 1.0373 1.3640 1.3640 2.0622 2.0622 2.3438 2.3438 2.7719 2.7719 5.2483 5.2483 7.9286 7.9286 8.1946 8.1946 9.0677 9.0677 k = 0.1211-0.1895-0.3685 ( 3889 PWs) bands (ev): -8.9823 -8.9823 -8.5497 -8.5497 -3.4696 -3.4696 -3.4482 -3.4482 -3.1396 -3.1396 -3.1029 -3.1029 -3.0811 -3.0811 -0.8705 -0.8705 0.9636 0.9636 1.3026 1.3026 2.0114 2.0114 2.3019 2.3019 2.7628 2.7628 5.2692 5.2692 7.9294 7.9294 8.2590 8.2590 9.0946 9.0946 k = 0.1278-0.2000-0.3890 ( 3883 PWs) bands (ev): -8.9635 -8.9635 -8.5420 -8.5420 -3.4690 -3.4690 -3.4466 -3.4466 -3.1383 -3.1383 -3.1023 -3.1023 -3.0801 -3.0801 -0.8544 -0.8544 0.8909 0.8909 1.2423 1.2423 1.9605 1.9605 2.2589 2.2589 2.7534 2.7534 5.2846 5.2846 7.9363 7.9363 8.3218 8.3218 9.1166 9.1166 k = 0.1345-0.2105-0.4094 ( 3877 PWs) bands (ev): -8.9441 -8.9441 -8.5343 -8.5343 -3.4685 -3.4685 -3.4449 -3.4449 -3.1370 -3.1370 -3.1016 -3.1016 -3.0791 -3.0791 -0.8390 -0.8390 0.8199 0.8199 1.1838 1.1838 1.9094 1.9094 2.2150 2.2150 2.7435 2.7435 5.2951 5.2951 7.9492 7.9492 8.3828 8.3828 9.1337 9.1337 k = 0.1413-0.2211-0.4299 ( 3875 PWs) bands (ev): -8.9243 -8.9243 -8.5265 -8.5265 -3.4679 -3.4679 -3.4432 -3.4432 -3.1358 -3.1358 -3.1008 -3.1008 -3.0780 -3.0780 -0.8246 -0.8246 0.7512 0.7512 1.1275 1.1275 1.8578 1.8578 2.1701 2.1701 2.7332 2.7332 5.3011 5.3011 7.9673 7.9673 8.4420 8.4420 9.1462 9.1462 k = 0.1480-0.2316-0.4504 ( 3873 PWs) bands (ev): -8.9040 -8.9040 -8.5189 -8.5189 -3.4674 -3.4674 -3.4415 -3.4415 -3.1348 -3.1348 -3.0999 -3.0999 -3.0770 -3.0770 -0.8115 -0.8115 0.6852 0.6852 1.0741 1.0741 1.8055 1.8055 2.1244 2.1244 2.7223 2.7223 5.3031 5.3031 7.9897 7.9897 8.4993 8.4993 9.1545 9.1545 k = 0.1547-0.2421-0.4708 ( 3869 PWs) bands (ev): -8.8835 -8.8835 -8.5113 -8.5113 -3.4669 -3.4669 -3.4398 -3.4398 -3.1338 -3.1338 -3.0989 -3.0989 -3.0759 -3.0759 -0.8000 -0.8000 0.6225 0.6225 1.0241 1.0241 1.7525 1.7525 2.0780 2.0780 2.7108 2.7108 5.3017 5.3017 8.0158 8.0158 8.5546 8.5546 9.1593 9.1593 k = 0.1615-0.2526-0.4913 ( 3873 PWs) bands (ev): -8.8626 -8.8626 -8.5038 -8.5038 -3.4664 -3.4664 -3.4381 -3.4381 -3.1329 -3.1329 -3.0978 -3.0978 -3.0749 -3.0749 -0.7904 -0.7904 0.5633 0.5633 0.9779 0.9779 1.6987 1.6987 2.0310 2.0310 2.6985 2.6985 5.2974 5.2974 8.0445 8.0445 8.6078 8.6078 9.1616 9.1616 k = 0.1682-0.2632-0.5118 ( 3867 PWs) bands (ev): -8.8416 -8.8416 -8.4966 -8.4966 -3.4658 -3.4658 -3.4364 -3.4364 -3.1321 -3.1321 -3.0967 -3.0967 -3.0738 -3.0738 -0.7829 -0.7829 0.5079 0.5079 0.9361 0.9361 1.6442 1.6442 1.9838 1.9838 2.6853 2.6853 5.2906 5.2906 8.0748 8.0748 8.6587 8.6587 9.1622 9.1622 k = 0.1749-0.2737-0.5322 ( 3861 PWs) bands (ev): -8.8205 -8.8205 -8.4896 -8.4896 -3.4653 -3.4653 -3.4348 -3.4348 -3.1313 -3.1313 -3.0955 -3.0955 -3.0728 -3.0728 -0.7777 -0.7777 0.4565 0.4565 0.8989 0.8989 1.5891 1.5891 1.9364 1.9364 2.6712 2.6712 5.2818 5.2818 8.1059 8.1059 8.7072 8.7072 9.1621 9.1621 k = 0.1816-0.2842-0.5527 ( 3861 PWs) bands (ev): -8.7994 -8.7994 -8.4830 -8.4830 -3.4647 -3.4647 -3.4333 -3.4333 -3.1307 -3.1307 -3.0942 -3.0942 -3.0718 -3.0718 -0.7751 -0.7751 0.4091 0.4091 0.8666 0.8666 1.5335 1.5335 1.8893 1.8893 2.6561 2.6561 5.2713 5.2713 8.1369 8.1369 8.7527 8.7527 9.1622 9.1622 k = 0.1884-0.2947-0.5732 ( 3859 PWs) bands (ev): -8.7783 -8.7783 -8.4767 -8.4767 -3.4641 -3.4641 -3.4318 -3.4318 -3.1300 -3.1300 -3.0930 -3.0930 -3.0709 -3.0709 -0.7749 -0.7749 0.3659 0.3659 0.8392 0.8392 1.4777 1.4777 1.8428 1.8428 2.6399 2.6399 5.2594 5.2594 8.1668 8.1668 8.7951 8.7951 9.1635 9.1635 k = 0.1951-0.3053-0.5937 ( 3855 PWs) bands (ev): -8.7574 -8.7574 -8.4707 -8.4707 -3.4634 -3.4634 -3.4305 -3.4305 -3.1294 -3.1294 -3.0917 -3.0917 -3.0700 -3.0700 -0.7772 -0.7772 0.3269 0.3269 0.8166 0.8166 1.4217 1.4217 1.7971 1.7971 2.6225 2.6225 5.2465 5.2465 8.1947 8.1947 8.8336 8.8336 9.1670 9.1670 k = 0.2018-0.3158-0.6141 ( 3851 PWs) bands (ev): -8.7367 -8.7367 -8.4652 -8.4652 -3.4627 -3.4627 -3.4292 -3.4292 -3.1287 -3.1287 -3.0905 -3.0905 -3.0692 -3.0692 -0.7818 -0.7818 0.2920 0.2920 0.7985 0.7985 1.3660 1.3660 1.7529 1.7529 2.6040 2.6040 5.2326 5.2326 8.2198 8.2198 8.8677 8.8677 9.1735 9.1735 k = 0.2086-0.3263-0.6346 ( 3853 PWs) bands (ev): -8.7164 -8.7164 -8.4602 -8.4602 -3.4620 -3.4620 -3.4281 -3.4281 -3.1281 -3.1281 -3.0893 -3.0893 -3.0685 -3.0685 -0.7884 -0.7884 0.2611 0.2611 0.7844 0.7844 1.3108 1.3108 1.7106 1.7106 2.5841 2.5841 5.2179 5.2179 8.2414 8.2414 8.8971 8.8971 9.1837 9.1837 k = 0.2153-0.3368-0.6551 ( 3849 PWs) bands (ev): -8.6964 -8.6964 -8.4557 -8.4557 -3.4612 -3.4612 -3.4271 -3.4271 -3.1274 -3.1274 -3.0882 -3.0882 -3.0679 -3.0679 -0.7967 -0.7967 0.2341 0.2341 0.7735 0.7735 1.2564 1.2564 1.6710 1.6710 2.5631 2.5631 5.2027 5.2027 8.2589 8.2589 8.9212 8.9212 9.1982 9.1982 k = 0.2220-0.3474-0.6755 ( 3849 PWs) bands (ev): -8.6769 -8.6769 -8.4516 -8.4516 -3.4604 -3.4604 -3.4263 -3.4263 -3.1267 -3.1267 -3.0871 -3.0871 -3.0674 -3.0674 -0.8062 -0.8062 0.2111 0.2111 0.7649 0.7649 1.2033 1.2033 1.6346 1.6346 2.5408 2.5408 5.1869 5.1869 8.2718 8.2718 8.9401 8.9401 9.2168 9.2168 k = 0.2287-0.3579-0.6960 ( 3853 PWs) bands (ev): -8.6580 -8.6580 -8.4482 -8.4482 -3.4594 -3.4594 -3.4256 -3.4256 -3.1260 -3.1260 -3.0861 -3.0861 -3.0670 -3.0670 -0.8167 -0.8167 0.1918 0.1918 0.7574 0.7574 1.1517 1.1517 1.6025 1.6025 2.5172 2.5172 5.1707 5.1707 8.2797 8.2797 8.9541 8.9541 9.2393 9.2393 k = 0.2355-0.3684-0.7165 ( 3845 PWs) bands (ev): -8.6396 -8.6396 -8.4453 -8.4453 -3.4585 -3.4585 -3.4251 -3.4251 -3.1251 -3.1251 -3.0852 -3.0852 -3.0668 -3.0668 -0.8278 -0.8278 0.1762 0.1762 0.7498 0.7498 1.1021 1.1021 1.5756 1.5756 2.4925 2.4925 5.1541 5.1541 8.2827 8.2827 8.9636 8.9636 9.2650 9.2650 k = 0.2422-0.3789-0.7370 ( 3851 PWs) bands (ev): -8.6220 -8.6220 -8.4430 -8.4430 -3.4574 -3.4574 -3.4248 -3.4248 -3.1243 -3.1243 -3.0844 -3.0844 -3.0668 -3.0668 -0.8390 -0.8390 0.1641 0.1641 0.7409 0.7409 1.0547 1.0547 1.5547 1.5547 2.4666 2.4666 5.1371 5.1371 8.2807 8.2807 8.9690 8.9690 9.2932 9.2932 k = 0.2489-0.3895-0.7574 ( 3843 PWs) bands (ev): -8.6051 -8.6051 -8.4413 -8.4413 -3.4563 -3.4563 -3.4245 -3.4245 -3.1233 -3.1233 -3.0836 -3.0836 -3.0668 -3.0668 -0.8501 -0.8501 0.1554 0.1554 0.7298 0.7298 1.0099 1.0099 1.5406 1.5406 2.4397 2.4397 5.1198 5.1198 8.2741 8.2741 8.9705 8.9705 9.3235 9.3235 k = 0.2556-0.4000-0.7779 ( 3845 PWs) bands (ev): -8.5889 -8.5889 -8.4403 -8.4403 -3.4551 -3.4551 -3.4245 -3.4245 -3.1223 -3.1223 -3.0830 -3.0830 -3.0671 -3.0671 -0.8607 -0.8607 0.1498 0.1498 0.7157 0.7157 0.9677 0.9677 1.5340 1.5340 2.4118 2.4118 5.1023 5.1023 8.2633 8.2633 8.9683 8.9683 9.3554 9.3554 k = 0.2624-0.4105-0.7984 ( 3851 PWs) bands (ev): -8.5736 -8.5736 -8.4398 -8.4398 -3.4538 -3.4538 -3.4247 -3.4247 -3.1212 -3.1212 -3.0825 -3.0825 -3.0674 -3.0674 -0.8708 -0.8708 0.1471 0.1471 0.6987 0.6987 0.9284 0.9284 1.5351 1.5351 2.3831 2.3831 5.0845 5.0845 8.2489 8.2489 8.9622 8.9622 9.3887 9.3887 k = 0.2691-0.4211-0.8188 ( 3851 PWs) bands (ev): -8.5592 -8.5592 -8.4399 -8.4399 -3.4525 -3.4525 -3.4250 -3.4250 -3.1200 -3.1200 -3.0820 -3.0820 -3.0679 -3.0679 -0.8802 -0.8802 0.1468 0.1468 0.6790 0.6790 0.8920 0.8920 1.5438 1.5438 2.3536 2.3536 5.0664 5.0664 8.2315 8.2315 8.9521 8.9521 9.4230 9.4230 k = 0.2758-0.4316-0.8393 ( 3847 PWs) bands (ev): -8.5457 -8.5457 -8.4407 -8.4407 -3.4511 -3.4511 -3.4255 -3.4255 -3.1188 -3.1188 -3.0817 -3.0817 -3.0685 -3.0685 -0.8888 -0.8888 0.1486 0.1486 0.6574 0.6574 0.8587 0.8587 1.5595 1.5595 2.3235 2.3235 5.0481 5.0481 8.2119 8.2119 8.9379 8.9379 9.4583 9.4583 k = 0.2826-0.4421-0.8598 ( 3851 PWs) bands (ev): -8.5331 -8.5331 -8.4420 -8.4420 -3.4497 -3.4497 -3.4261 -3.4261 -3.1176 -3.1176 -3.0815 -3.0815 -3.0692 -3.0692 -0.8967 -0.8967 0.1519 0.1519 0.6347 0.6347 0.8291 0.8291 1.5814 1.5814 2.2931 2.2931 5.0296 5.0296 8.1907 8.1907 8.9194 8.9194 9.4941 9.4941 k = 0.2893-0.4526-0.8803 ( 3856 PWs) bands (ev): -8.5214 -8.5214 -8.4439 -8.4439 -3.4482 -3.4482 -3.4268 -3.4268 -3.1163 -3.1163 -3.0814 -3.0814 -3.0699 -3.0699 -0.9039 -0.9039 0.1561 0.1561 0.6113 0.6113 0.8040 0.8040 1.6087 1.6087 2.2623 2.2623 5.0107 5.0107 8.1687 8.1687 8.8967 8.8967 9.5301 9.5301 k = 0.2960-0.4632-0.9007 ( 3852 PWs) bands (ev): -8.5107 -8.5107 -8.4464 -8.4464 -3.4467 -3.4467 -3.4277 -3.4277 -3.1150 -3.1150 -3.0814 -3.0814 -3.0706 -3.0706 -0.9106 -0.9106 0.1605 0.1605 0.5879 0.5879 0.7845 0.7845 1.6405 1.6405 2.2316 2.2316 4.9916 4.9916 8.1466 8.1466 8.8700 8.8700 9.5655 9.5655 k = 0.3027-0.4737-0.9212 ( 3856 PWs) bands (ev): -8.5010 -8.5010 -8.4493 -8.4493 -3.4452 -3.4452 -3.4287 -3.4287 -3.1138 -3.1138 -3.0815 -3.0815 -3.0713 -3.0713 -0.9168 -0.9168 0.1643 0.1643 0.5646 0.5646 0.7719 0.7719 1.6757 1.6757 2.2010 2.2010 4.9721 4.9721 8.1250 8.1250 8.8393 8.8393 9.5998 9.5998 k = 0.3095-0.4842-0.9417 ( 3850 PWs) bands (ev): -8.4922 -8.4922 -8.4528 -8.4528 -3.4437 -3.4437 -3.4297 -3.4297 -3.1126 -3.1126 -3.0816 -3.0816 -3.0719 -3.0719 -0.9230 -0.9230 0.1668 0.1668 0.5422 0.5422 0.7672 0.7672 1.7136 1.7136 2.1709 2.1709 4.9523 4.9523 8.1045 8.1045 8.8050 8.8050 9.6319 9.6319 k = 0.3162-0.4947-0.9621 ( 3858 PWs) bands (ev): -8.4844 -8.4844 -8.4567 -8.4567 -3.4424 -3.4424 -3.4308 -3.4308 -3.1116 -3.1116 -3.0819 -3.0819 -3.0725 -3.0725 -0.9291 -0.9291 0.1671 0.1671 0.5213 0.5213 0.7708 0.7708 1.7532 1.7532 2.1417 2.1417 4.9319 4.9319 8.0856 8.0856 8.7673 8.7673 9.6608 9.6608 k = 0.3229-0.5053-0.9826 ( 3854 PWs) bands (ev): -8.4774 -8.4774 -8.4610 -8.4610 -3.4411 -3.4411 -3.4318 -3.4318 -3.1108 -3.1108 -3.0821 -3.0821 -3.0729 -3.0729 -0.9355 -0.9355 0.1646 0.1646 0.5035 0.5035 0.7827 0.7827 1.7936 1.7936 2.1138 2.1138 4.9111 4.9111 8.0690 8.0690 8.7265 8.7265 9.6853 9.6853 k = 0.3296-0.5158-1.0031 ( 3848 PWs) bands (ev): -8.4714 -8.4714 -8.4657 -8.4657 -3.4403 -3.4403 -3.4325 -3.4325 -3.1102 -3.1102 -3.0823 -3.0823 -3.0732 -3.0732 -0.9424 -0.9424 0.1586 0.1586 0.4901 0.4901 0.8023 0.8023 1.8337 1.8337 2.0882 2.0882 4.8895 4.8895 8.0551 8.0551 8.6828 8.6828 9.7041 9.7041 k = 0.3364-0.5263-1.0236 ( 3848 PWs) bands (ev): -8.4708 -8.4708 -8.4662 -8.4662 -3.4400 -3.4400 -3.4327 -3.4327 -3.1100 -3.1100 -3.0823 -3.0823 -3.0734 -3.0734 -0.9500 -0.9500 0.1484 0.1484 0.4827 0.4827 0.8288 0.8288 1.8715 1.8715 2.0666 2.0666 4.8671 4.8671 8.0443 8.0443 8.6365 8.6365 9.7159 9.7159 k = 0.3431-0.5368-1.0440 ( 3842 PWs) bands (ev): -8.4761 -8.4761 -8.4618 -8.4618 -3.4405 -3.4405 -3.4322 -3.4322 -3.1102 -3.1102 -3.0821 -3.0821 -3.0734 -3.0734 -0.9584 -0.9584 0.1339 0.1339 0.4825 0.4825 0.8612 0.8612 1.9034 1.9034 2.0525 2.0525 4.8438 4.8438 8.0370 8.0370 8.5878 8.5878 9.7194 9.7194 k = 0.6569-0.3907-0.9548 ( 3842 PWs) bands (ev): -8.4761 -8.4761 -8.4618 -8.4618 -3.4405 -3.4405 -3.4322 -3.4322 -3.1102 -3.1102 -3.0821 -3.0821 -3.0734 -3.0734 -0.9584 -0.9584 0.1339 0.1339 0.4825 0.4825 0.8612 0.8612 1.9034 1.9034 2.0525 2.0525 4.8438 4.8438 8.0370 8.0370 8.5878 8.5878 9.7194 9.7194 k = 0.6504-0.3683-0.9548 ( 3846 PWs) bands (ev): -8.4815 -8.4815 -8.4583 -8.4583 -3.4415 -3.4415 -3.4313 -3.4313 -3.1108 -3.1108 -3.0816 -3.0816 -3.0734 -3.0734 -0.9673 -0.9673 0.1160 0.1160 0.4895 0.4895 0.8973 0.8973 1.9223 1.9223 2.0524 2.0524 4.8201 4.8201 8.0337 8.0337 8.5383 8.5383 9.7140 9.7140 k = 0.6438-0.3460-0.9548 ( 3846 PWs) bands (ev): -8.4871 -8.4871 -8.4555 -8.4555 -3.4428 -3.4428 -3.4302 -3.4302 -3.1116 -3.1116 -3.0810 -3.0810 -3.0732 -3.0732 -0.9771 -0.9771 0.0948 0.0948 0.5038 0.5038 0.9371 0.9371 1.9254 1.9254 2.0696 2.0696 4.7951 4.7951 8.0344 8.0344 8.4868 8.4868 9.6994 9.6994 k = 0.6373-0.3236-0.9548 ( 3844 PWs) bands (ev): -8.4928 -8.4928 -8.4533 -8.4533 -3.4443 -3.4443 -3.4290 -3.4290 -3.1128 -3.1128 -3.0803 -3.0803 -3.0729 -3.0729 -0.9877 -0.9877 0.0712 0.0712 0.5248 0.5248 0.9797 0.9797 1.9178 1.9178 2.0993 2.0993 4.7688 4.7688 8.0394 8.0394 8.4332 8.4332 9.6752 9.6752 k = 0.6307-0.3012-0.9548 ( 3846 PWs) bands (ev): -8.4987 -8.4987 -8.4516 -8.4516 -3.4458 -3.4458 -3.4277 -3.4277 -3.1143 -3.1143 -3.0795 -3.0795 -3.0725 -3.0725 -0.9991 -0.9991 0.0459 0.0459 0.5520 0.5520 1.0240 1.0240 1.9063 1.9063 2.1348 2.1348 4.7409 4.7409 8.0487 8.0487 8.3777 8.3777 9.6419 9.6419 k = 0.6242-0.2789-0.9548 ( 3846 PWs) bands (ev): -8.5046 -8.5046 -8.4505 -8.4505 -3.4474 -3.4474 -3.4265 -3.4265 -3.1159 -3.1159 -3.0787 -3.0787 -3.0718 -3.0718 -1.0111 -1.0111 0.0197 0.0197 0.5846 0.5846 1.0691 1.0691 1.8948 1.8948 2.1727 2.1727 4.7114 4.7114 8.0626 8.0626 8.3202 8.3202 9.6001 9.6001 k = 0.6177-0.2565-0.9548 ( 3842 PWs) bands (ev): -8.5105 -8.5105 -8.4499 -8.4499 -3.4490 -3.4490 -3.4253 -3.4253 -3.1176 -3.1176 -3.0780 -3.0780 -3.0709 -3.0709 -1.0236 -1.0236 -0.0070 -0.0070 0.6220 0.6220 1.1141 1.1141 1.8850 1.8850 2.2115 2.2115 4.6800 4.6800 8.0811 8.0811 8.2608 8.2608 9.5511 9.5511 k = 0.6111-0.2341-0.9548 ( 3840 PWs) bands (ev): -8.5163 -8.5163 -8.4497 -8.4497 -3.4506 -3.4506 -3.4241 -3.4241 -3.1194 -3.1194 -3.0774 -3.0774 -3.0699 -3.0699 -1.0365 -1.0365 -0.0335 -0.0335 0.6634 0.6634 1.1582 1.1582 1.8781 1.8781 2.2505 2.2505 4.6468 4.6468 8.1040 8.1040 8.1994 8.1994 9.4964 9.4964 k = 0.6046-0.2118-0.9548 ( 3840 PWs) bands (ev): -8.5221 -8.5221 -8.4498 -8.4498 -3.4522 -3.4522 -3.4230 -3.4230 -3.1213 -3.1213 -3.0770 -3.0770 -3.0687 -3.0687 -1.0496 -1.0496 -0.0596 -0.0596 0.7080 0.7080 1.2006 1.2006 1.8747 1.8747 2.2895 2.2895 4.6117 4.6117 8.1267 8.1267 8.1409 8.1409 9.4375 9.4375 k = 0.5981-0.1894-0.9548 ( 3844 PWs) bands (ev): -8.5278 -8.5278 -8.4503 -8.4503 -3.4538 -3.4538 -3.4220 -3.4220 -3.1232 -3.1232 -3.0766 -3.0766 -3.0674 -3.0674 -1.0627 -1.0627 -0.0849 -0.0849 0.7549 0.7549 1.2407 1.2407 1.8752 1.8752 2.3283 2.3283 4.5747 4.5747 8.0692 8.0692 8.1649 8.1649 9.3762 9.3762 k = 0.5915-0.1670-0.9548 ( 3848 PWs) bands (ev): -8.5333 -8.5333 -8.4510 -8.4510 -3.4553 -3.4553 -3.4211 -3.4211 -3.1251 -3.1251 -3.0763 -3.0763 -3.0660 -3.0660 -1.0757 -1.0757 -0.1093 -0.1093 0.8032 0.8032 1.2781 1.2781 1.8797 1.8797 2.3670 2.3670 4.5360 4.5360 8.0022 8.0022 8.2008 8.2008 9.3140 9.3140 k = 0.5850-0.1447-0.9548 ( 3846 PWs) bands (ev): -8.5386 -8.5386 -8.4519 -8.4519 -3.4567 -3.4567 -3.4202 -3.4202 -3.1270 -3.1270 -3.0760 -3.0760 -3.0646 -3.0646 -1.0884 -1.0884 -0.1326 -0.1326 0.8517 0.8517 1.3129 1.3129 1.8880 1.8880 2.4054 2.4054 4.4956 4.4956 7.9336 7.9336 8.2405 8.2405 9.2521 9.2521 k = 0.5784-0.1223-0.9548 ( 3846 PWs) bands (ev): -8.5437 -8.5437 -8.4529 -8.4529 -3.4581 -3.4581 -3.4193 -3.4193 -3.1288 -3.1288 -3.0758 -3.0758 -3.0633 -3.0633 -1.1007 -1.1007 -0.1546 -0.1546 0.8993 0.8993 1.3456 1.3456 1.8995 1.8995 2.4436 2.4436 4.4539 4.4539 7.8641 7.8641 8.2832 8.2832 9.1895 9.1895 k = 0.5719-0.0999-0.9548 ( 3848 PWs) bands (ev): -8.5485 -8.5485 -8.4541 -8.4541 -3.4594 -3.4594 -3.4186 -3.4186 -3.1305 -3.1305 -3.0756 -3.0756 -3.0620 -3.0620 -1.1124 -1.1124 -0.1751 -0.1751 0.9446 0.9446 1.3771 1.3771 1.9135 1.9135 2.4815 2.4815 4.4113 4.4113 7.7944 7.7944 8.3281 8.3281 9.1128 9.1128 k = 0.5654-0.0776-0.9548 ( 3854 PWs) bands (ev): -8.5530 -8.5530 -8.4553 -8.4553 -3.4606 -3.4606 -3.4179 -3.4179 -3.1321 -3.1321 -3.0755 -3.0755 -3.0608 -3.0608 -1.1234 -1.1234 -0.1942 -0.1942 0.9863 0.9863 1.4085 1.4085 1.9288 1.9288 2.5188 2.5188 4.3683 4.3683 7.7252 7.7252 8.3739 8.3739 9.0281 9.0281 k = 0.5588-0.0552-0.9548 ( 3850 PWs) bands (ev): -8.5572 -8.5572 -8.4566 -8.4566 -3.4617 -3.4617 -3.4173 -3.4173 -3.1336 -3.1336 -3.0753 -3.0753 -3.0596 -3.0596 -1.1337 -1.1337 -0.2116 -0.2116 1.0232 1.0232 1.4407 1.4407 1.9444 1.9444 2.5553 2.5553 4.3255 4.3255 7.6575 7.6575 8.4191 8.4191 8.9511 8.9511 k = 0.5523-0.0328-0.9548 ( 3850 PWs) bands (ev): -8.5610 -8.5610 -8.4578 -8.4578 -3.4627 -3.4627 -3.4167 -3.4167 -3.1349 -3.1349 -3.0751 -3.0751 -3.0586 -3.0586 -1.1432 -1.1432 -0.2274 -0.2274 1.0547 1.0547 1.4744 1.4744 1.9593 1.9593 2.5906 2.5906 4.2836 4.2836 7.5926 7.5926 8.4612 8.4612 8.8851 8.8851 k = 0.5458-0.0104-0.9548 ( 3852 PWs) bands (ev): -8.5644 -8.5644 -8.4590 -8.4590 -3.4636 -3.4636 -3.4162 -3.4162 -3.1362 -3.1362 -3.0750 -3.0750 -3.0576 -3.0576 -1.1517 -1.1517 -0.2414 -0.2414 1.0803 1.0803 1.5094 1.5094 1.9727 1.9727 2.6240 2.6240 4.2434 4.2434 7.5315 7.5315 8.4969 8.4969 8.8328 8.8328 k = 0.5392 0.0119-0.9548 ( 3848 PWs) bands (ev): -8.5674 -8.5674 -8.4601 -8.4601 -3.4644 -3.4644 -3.4158 -3.4158 -3.1373 -3.1373 -3.0749 -3.0749 -3.0568 -3.0568 -1.1592 -1.1592 -0.2537 -0.2537 1.1005 1.1005 1.5450 1.5450 1.9839 1.9839 2.6549 2.6549 4.2059 4.2059 7.4754 7.4754 8.5212 8.5212 8.7976 8.7976 k = 0.5327 0.0343-0.9548 ( 3850 PWs) bands (ev): -8.5700 -8.5700 -8.4610 -8.4610 -3.4650 -3.4650 -3.4154 -3.4154 -3.1382 -3.1382 -3.0748 -3.0748 -3.0561 -3.0561 -1.1656 -1.1656 -0.2641 -0.2641 1.1157 1.1157 1.5798 1.5798 1.9927 1.9927 2.6827 2.6827 4.1720 4.1720 7.4255 7.4255 8.5307 8.5307 8.7814 8.7814 k = 0.5261 0.0567-0.9548 ( 3852 PWs) bands (ev): -8.5721 -8.5721 -8.4618 -8.4618 -3.4656 -3.4656 -3.4152 -3.4152 -3.1390 -3.1390 -3.0747 -3.0747 -3.0555 -3.0555 -1.1709 -1.1709 -0.2727 -0.2727 1.1269 1.1269 1.6121 1.6121 1.9990 1.9990 2.7066 2.7066 4.1426 4.1426 7.3830 7.3830 8.5269 8.5269 8.7803 8.7803 k = 0.5196 0.0790-0.9548 ( 3850 PWs) bands (ev): -8.5738 -8.5738 -8.4625 -8.4625 -3.4660 -3.4660 -3.4149 -3.4149 -3.1396 -3.1396 -3.0747 -3.0747 -3.0550 -3.0550 -1.1751 -1.1751 -0.2794 -0.2794 1.1347 1.1347 1.6401 1.6401 2.0030 2.0030 2.7260 2.7260 4.1186 4.1186 7.3488 7.3488 8.5163 8.5163 8.7855 8.7855 k = 0.5131 0.1014-0.9548 ( 3852 PWs) bands (ev): -8.5750 -8.5750 -8.4630 -8.4630 -3.4663 -3.4663 -3.4148 -3.4148 -3.1400 -3.1400 -3.0746 -3.0746 -3.0547 -3.0547 -1.1781 -1.1781 -0.2842 -0.2842 1.1399 1.1399 1.6618 1.6618 2.0051 2.0051 2.7403 2.7403 4.1009 4.1009 7.3237 7.3237 8.5052 8.5052 8.7899 8.7899 k = 0.5065 0.1238-0.9548 ( 3860 PWs) bands (ev): -8.5757 -8.5757 -8.4633 -8.4633 -3.4666 -3.4666 -3.4147 -3.4147 -3.1403 -3.1403 -3.0746 -3.0746 -3.0545 -3.0545 -1.1799 -1.1799 -0.2871 -0.2871 1.1427 1.1427 1.6756 1.6756 2.0061 2.0061 2.7490 2.7490 4.0900 4.0900 7.3084 7.3084 8.4974 8.4974 8.7918 8.7918 k = 0.5000 0.1461-0.9548 ( 3852 PWs) bands (ev): -8.5760 -8.5760 -8.4634 -8.4634 -3.4666 -3.4666 -3.4146 -3.4146 -3.1404 -3.1404 -3.0746 -3.0746 -3.0544 -3.0544 -1.1805 -1.1805 -0.2881 -0.2881 1.1437 1.1437 1.6804 1.6804 2.0063 2.0063 2.7520 2.7520 4.0863 4.0863 7.3033 7.3033 8.4946 8.4946 8.7922 8.7922 k = 0.5000 0.1461-0.9548 ( 3852 PWs) bands (ev): -8.5760 -8.5760 -8.4634 -8.4634 -3.4666 -3.4666 -3.4146 -3.4146 -3.1404 -3.1404 -3.0746 -3.0746 -3.0544 -3.0544 -1.1805 -1.1805 -0.2881 -0.2881 1.1437 1.1437 1.6804 1.6804 2.0063 2.0063 2.7520 2.7520 4.0863 4.0863 7.3033 7.3033 8.4946 8.4946 8.7922 8.7922 k = 0.5196 0.1519-0.9437 ( 3856 PWs) bands (ev): -8.5758 -8.5758 -8.4637 -8.4637 -3.4666 -3.4666 -3.4147 -3.4147 -3.1404 -3.1404 -3.0746 -3.0746 -3.0545 -3.0545 -1.1799 -1.1799 -0.2868 -0.2868 1.1436 1.1436 1.6804 1.6804 2.0042 2.0042 2.7494 2.7494 4.0885 4.0885 7.3081 7.3081 8.4966 8.4966 8.7911 8.7911 k = 0.5392 0.1576-0.9326 ( 3858 PWs) bands (ev): -8.5751 -8.5751 -8.4648 -8.4648 -3.4666 -3.4666 -3.4148 -3.4148 -3.1404 -3.1404 -3.0746 -3.0746 -3.0546 -3.0546 -1.1783 -1.1783 -0.2829 -0.2829 1.1435 1.1435 1.6807 1.6807 1.9976 1.9976 2.7418 2.7418 4.0949 4.0949 7.3222 7.3222 8.5024 8.5024 8.7867 8.7867 k = 0.5588 0.1633-0.9214 ( 3861 PWs) bands (ev): -8.5741 -8.5741 -8.4666 -8.4666 -3.4666 -3.4666 -3.4150 -3.4150 -3.1405 -3.1405 -3.0747 -3.0747 -3.0548 -3.0548 -1.1755 -1.1755 -0.2765 -0.2765 1.1432 1.1432 1.6811 1.6811 1.9868 1.9868 2.7294 2.7294 4.1056 4.1056 7.3453 7.3453 8.5120 8.5120 8.7764 8.7764 k = 0.5784 0.1691-0.9103 ( 3853 PWs) bands (ev): -8.5726 -8.5726 -8.4690 -8.4690 -3.4666 -3.4666 -3.4152 -3.4152 -3.1406 -3.1406 -3.0747 -3.0747 -3.0551 -3.0551 -1.1716 -1.1716 -0.2678 -0.2678 1.1429 1.1429 1.6819 1.6819 1.9715 1.9715 2.7127 2.7127 4.1204 4.1204 7.3767 7.3767 8.5253 8.5253 8.7586 8.7586 k = 0.5981 0.1748-0.8991 ( 3858 PWs) bands (ev): -8.5707 -8.5707 -8.4721 -8.4721 -3.4667 -3.4667 -3.4155 -3.4155 -3.1407 -3.1407 -3.0748 -3.0748 -3.0555 -3.0555 -1.1667 -1.1667 -0.2568 -0.2568 1.1426 1.1426 1.6832 1.6832 1.9519 1.9519 2.6921 2.6921 4.1391 4.1391 7.4155 7.4155 8.5420 8.5420 8.7341 8.7341 k = 0.6177 0.1805-0.8880 ( 3858 PWs) bands (ev): -8.5684 -8.5684 -8.4759 -8.4759 -3.4667 -3.4667 -3.4159 -3.4159 -3.1408 -3.1408 -3.0750 -3.0750 -3.0559 -3.0559 -1.1607 -1.1607 -0.2437 -0.2437 1.1424 1.1424 1.6850 1.6850 1.9279 1.9279 2.6684 2.6684 4.1615 4.1615 7.4606 7.4606 8.5618 8.5618 8.7059 8.7059 k = 0.6373 0.1863-0.8768 ( 3852 PWs) bands (ev): -8.5658 -8.5658 -8.4803 -8.4803 -3.4667 -3.4667 -3.4163 -3.4163 -3.1409 -3.1409 -3.0751 -3.0751 -3.0564 -3.0564 -1.1536 -1.1536 -0.2289 -0.2289 1.1424 1.1424 1.6876 1.6876 1.8996 1.8996 2.6423 2.6423 4.1873 4.1873 7.5103 7.5103 8.5829 8.5829 8.6785 8.6785 k = 0.6569 0.1920-0.8657 ( 3851 PWs) bands (ev): -8.5628 -8.5628 -8.4852 -8.4852 -3.4667 -3.4667 -3.4167 -3.4167 -3.1410 -3.1410 -3.0752 -3.0752 -3.0569 -3.0569 -1.1455 -1.1455 -0.2125 -0.2125 1.1427 1.1427 1.6909 1.6909 1.8673 1.8673 2.6144 2.6144 4.2161 4.2161 7.5628 7.5628 8.5983 8.5983 8.6613 8.6613 k = 0.6569 0.1920-0.8657 ( 3851 PWs) bands (ev): -8.5628 -8.5628 -8.4852 -8.4852 -3.4667 -3.4667 -3.4167 -3.4167 -3.1410 -3.1410 -3.0752 -3.0752 -3.0569 -3.0569 -1.1455 -1.1455 -0.2125 -0.2125 1.1427 1.1427 1.6909 1.6909 1.8673 1.8673 2.6144 2.6144 4.2161 4.2161 7.5628 7.5628 8.5983 8.5983 8.6613 8.6613 k = 0.6531 0.1909-0.8424 ( 3851 PWs) bands (ev): -8.5634 -8.5634 -8.4917 -8.4917 -3.4667 -3.4667 -3.4174 -3.4174 -3.1409 -3.1409 -3.0753 -3.0753 -3.0581 -3.0581 -1.1410 -1.1410 -0.1951 -0.1951 1.1596 1.1596 1.7035 1.7035 1.8531 1.8531 2.6065 2.6065 4.2198 4.2198 7.5837 7.5837 8.5872 8.5872 8.6680 8.6680 k = 0.6492 0.1897-0.8191 ( 3856 PWs) bands (ev): -8.5656 -8.5656 -8.4986 -8.4986 -3.4667 -3.4667 -3.4182 -3.4182 -3.1409 -3.1409 -3.0755 -3.0755 -3.0596 -3.0596 -1.1334 -1.1334 -0.1738 -0.1738 1.1760 1.1760 1.7164 1.7164 1.8394 1.8394 2.5995 2.5995 4.2288 4.2288 7.6058 7.6058 8.5802 8.5802 8.6781 8.6781 k = 0.6454 0.1886-0.7958 ( 3865 PWs) bands (ev): -8.5697 -8.5697 -8.5057 -8.5057 -3.4667 -3.4667 -3.4192 -3.4192 -3.1407 -3.1407 -3.0756 -3.0756 -3.0612 -3.0612 -1.1229 -1.1229 -0.1487 -0.1487 1.1917 1.1917 1.7290 1.7290 1.8268 1.8268 2.5935 2.5935 4.2430 4.2430 7.6291 7.6291 8.5774 8.5774 8.6913 8.6913 k = 0.6416 0.1875-0.7725 ( 3864 PWs) bands (ev): -8.5756 -8.5756 -8.5131 -8.5131 -3.4667 -3.4667 -3.4203 -3.4203 -3.1405 -3.1405 -3.0759 -3.0759 -3.0630 -3.0630 -1.1095 -1.1095 -0.1198 -0.1198 1.2069 1.2069 1.7401 1.7401 1.8164 1.8164 2.5886 2.5886 4.2626 4.2626 7.6535 7.6535 8.5788 8.5788 8.7077 8.7077 k = 0.6378 0.1864-0.7492 ( 3865 PWs) bands (ev): -8.5832 -8.5832 -8.5207 -8.5207 -3.4667 -3.4667 -3.4215 -3.4215 -3.1403 -3.1403 -3.0762 -3.0762 -3.0650 -3.0650 -1.0933 -1.0933 -0.0872 -0.0872 1.2216 1.2216 1.7477 1.7477 1.8104 1.8104 2.5847 2.5847 4.2873 4.2873 7.6789 7.6789 8.5846 8.5846 8.7272 8.7272 k = 0.6339 0.1853-0.7259 ( 3863 PWs) bands (ev): -8.5925 -8.5925 -8.5284 -8.5284 -3.4667 -3.4667 -3.4228 -3.4228 -3.1401 -3.1401 -3.0766 -3.0766 -3.0669 -3.0669 -1.0746 -1.0746 -0.0511 -0.0511 1.2358 1.2358 1.7493 1.7493 1.8113 1.8113 2.5819 2.5819 4.3170 4.3170 7.7052 7.7052 8.5945 8.5945 8.7497 8.7497 k = 0.6301 0.1842-0.7026 ( 3866 PWs) bands (ev): -8.6034 -8.6034 -8.5364 -8.5364 -3.4667 -3.4667 -3.4243 -3.4243 -3.1398 -3.1398 -3.0773 -3.0773 -3.0688 -3.0688 -1.0536 -1.0536 -0.0115 -0.0115 1.2495 1.2495 1.7450 1.7450 1.8192 1.8192 2.5803 2.5803 4.3516 4.3516 7.7323 7.7323 8.6085 8.6085 8.7751 8.7751 k = 0.6263 0.1830-0.6794 ( 3872 PWs) bands (ev): -8.6155 -8.6155 -8.5446 -8.5446 -3.4667 -3.4667 -3.4258 -3.4258 -3.1395 -3.1395 -3.0783 -3.0783 -3.0705 -3.0705 -1.0305 -1.0305 0.0313 0.0313 1.2627 1.2627 1.7376 1.7376 1.8316 1.8316 2.5799 2.5799 4.3909 4.3909 7.7599 7.7599 8.6265 8.6265 8.8034 8.8034 k = 0.6225 0.1819-0.6561 ( 3870 PWs) bands (ev): -8.6288 -8.6288 -8.5532 -8.5532 -3.4667 -3.4667 -3.4274 -3.4274 -3.1391 -3.1391 -3.0797 -3.0797 -3.0718 -3.0718 -1.0056 -1.0056 0.0772 0.0772 1.2754 1.2754 1.7294 1.7294 1.8465 1.8465 2.5806 2.5806 4.4344 4.4344 7.7880 7.7880 8.6481 8.6481 8.8346 8.8346 k = 0.6186 0.1808-0.6328 ( 3871 PWs) bands (ev): -8.6430 -8.6430 -8.5621 -8.5621 -3.4668 -3.4668 -3.4291 -3.4291 -3.1388 -3.1388 -3.0815 -3.0815 -3.0728 -3.0728 -0.9791 -0.9791 0.1259 0.1259 1.2875 1.2875 1.7216 1.7216 1.8631 1.8631 2.5825 2.5825 4.4819 4.4819 7.8163 7.8163 8.6731 8.6731 8.8685 8.8685 k = 0.6148 0.1797-0.6095 ( 3871 PWs) bands (ev): -8.6581 -8.6581 -8.5714 -8.5714 -3.4669 -3.4669 -3.4308 -3.4308 -3.1384 -3.1384 -3.0837 -3.0837 -3.0736 -3.0736 -0.9513 -0.9513 0.1774 0.1774 1.2991 1.2991 1.7150 1.7150 1.8813 1.8813 2.5855 2.5855 4.5331 4.5331 7.8446 7.8446 8.7011 8.7011 8.9049 8.9049 k = 0.6110 0.1786-0.5862 ( 3858 PWs) bands (ev): -8.6738 -8.6738 -8.5811 -8.5811 -3.4670 -3.4670 -3.4325 -3.4325 -3.1381 -3.1381 -3.0859 -3.0859 -3.0742 -3.0742 -0.9227 -0.9227 0.2312 0.2312 1.3100 1.3100 1.7100 1.7100 1.9011 1.9011 2.5895 2.5895 4.5874 4.5874 7.8724 7.8724 8.7317 8.7317 8.9434 8.9434 k = 0.6071 0.1774-0.5629 ( 3858 PWs) bands (ev): -8.6901 -8.6901 -8.5912 -8.5912 -3.4671 -3.4671 -3.4343 -3.4343 -3.1378 -3.1378 -3.0882 -3.0882 -3.0748 -3.0748 -0.8935 -0.8935 0.2873 0.2873 1.3203 1.3203 1.7070 1.7070 1.9225 1.9225 2.5946 2.5946 4.6444 4.6444 7.8996 7.8996 8.7640 8.7640 8.9816 8.9816 k = 0.6033 0.1763-0.5396 ( 3862 PWs) bands (ev): -8.7067 -8.7067 -8.6016 -8.6016 -3.4673 -3.4673 -3.4361 -3.4361 -3.1376 -3.1376 -3.0905 -3.0905 -3.0753 -3.0753 -0.8640 -0.8640 0.3452 0.3452 1.3300 1.3300 1.7064 1.7064 1.9457 1.9457 2.6006 2.6006 4.7038 4.7038 7.9257 7.9257 8.7972 8.7972 9.0089 9.0089 k = 0.5995 0.1752-0.5163 ( 3868 PWs) bands (ev): -8.7237 -8.7237 -8.6122 -8.6122 -3.4675 -3.4675 -3.4379 -3.4379 -3.1375 -3.1375 -3.0928 -3.0928 -3.0759 -3.0759 -0.8346 -0.8346 0.4045 0.4045 1.3391 1.3391 1.7086 1.7086 1.9708 1.9708 2.6075 2.6075 4.7649 4.7649 7.9504 7.9504 8.8301 8.8301 9.0198 9.0198 k = 0.5957 0.1741-0.4930 ( 3870 PWs) bands (ev): -8.7409 -8.7409 -8.6231 -8.6231 -3.4677 -3.4677 -3.4397 -3.4397 -3.1374 -3.1374 -3.0949 -3.0949 -3.0764 -3.0764 -0.8056 -0.8056 0.4649 0.4649 1.3479 1.3479 1.7138 1.7138 1.9980 1.9980 2.6151 2.6151 4.8273 4.8273 7.9730 7.9730 8.8614 8.8614 9.0249 9.0249 k = 0.5918 0.1730-0.4698 ( 3864 PWs) bands (ev): -8.7582 -8.7582 -8.6341 -8.6341 -3.4680 -3.4680 -3.4414 -3.4414 -3.1374 -3.1374 -3.0968 -3.0968 -3.0769 -3.0769 -0.7773 -0.7773 0.5257 0.5257 1.3566 1.3566 1.7223 1.7223 2.0274 2.0274 2.6235 2.6235 4.8903 4.8903 7.9932 7.9932 8.8891 8.8891 9.0279 9.0279 k = 0.5880 0.1719-0.4465 ( 3863 PWs) bands (ev): -8.7755 -8.7755 -8.6452 -8.6452 -3.4683 -3.4683 -3.4431 -3.4431 -3.1376 -3.1376 -3.0986 -3.0986 -3.0775 -3.0775 -0.7501 -0.7501 0.5862 0.5862 1.3659 1.3659 1.7341 1.7341 2.0589 2.0589 2.6324 2.6324 4.9535 4.9535 8.0103 8.0103 8.9116 8.9116 9.0291 9.0291 k = 0.5842 0.1707-0.4232 ( 3865 PWs) bands (ev): -8.7928 -8.7928 -8.6564 -8.6564 -3.4687 -3.4687 -3.4447 -3.4447 -3.1379 -3.1379 -3.1002 -3.1002 -3.0781 -3.0781 -0.7240 -0.7240 0.6457 0.6457 1.3763 1.3763 1.7492 1.7492 2.0927 2.0927 2.6419 2.6419 5.0163 5.0163 8.0238 8.0238 8.9269 8.9269 9.0283 9.0283 k = 0.5804 0.1696-0.3999 ( 3862 PWs) bands (ev): -8.8098 -8.8098 -8.6675 -8.6675 -3.4690 -3.4690 -3.4463 -3.4463 -3.1384 -3.1384 -3.1015 -3.1015 -3.0787 -3.0787 -0.6994 -0.6994 0.7029 0.7029 1.3891 1.3891 1.7676 1.7676 2.1287 2.1287 2.6518 2.6518 5.0779 5.0779 8.0331 8.0331 8.9340 8.9340 9.0245 9.0245 k = 0.5765 0.1685-0.3766 ( 3860 PWs) bands (ev): -8.8267 -8.8267 -8.6786 -8.6786 -3.4695 -3.4695 -3.4477 -3.4477 -3.1390 -3.1390 -3.1026 -3.1026 -3.0793 -3.0793 -0.6763 -0.6763 0.7567 0.7567 1.4052 1.4052 1.7890 1.7890 2.1669 2.1669 2.6621 2.6621 5.1379 5.1379 8.0374 8.0374 8.9322 8.9322 9.0166 9.0166 k = 0.5727 0.1674-0.3533 ( 3854 PWs) bands (ev): -8.8432 -8.8432 -8.6895 -8.6895 -3.4699 -3.4699 -3.4491 -3.4491 -3.1398 -3.1398 -3.1035 -3.1035 -3.0799 -3.0799 -0.6550 -0.6550 0.8057 0.8057 1.4262 1.4262 1.8130 1.8130 2.2071 2.2071 2.6726 2.6726 5.1956 5.1956 8.0360 8.0360 8.9211 8.9211 9.0041 9.0041 k = 0.5689 0.1663-0.3300 ( 3858 PWs) bands (ev): -8.8593 -8.8593 -8.7003 -8.7003 -3.4704 -3.4704 -3.4504 -3.4504 -3.1406 -3.1406 -3.1042 -3.1042 -3.0805 -3.0805 -0.6354 -0.6354 0.8486 0.8486 1.4531 1.4531 1.8393 1.8393 2.2492 2.2492 2.6835 2.6835 5.2502 5.2502 8.0281 8.0281 8.9004 8.9004 8.9879 8.9879 k = 0.5651 0.1651-0.3067 ( 3861 PWs) bands (ev): -8.8749 -8.8749 -8.7108 -8.7108 -3.4710 -3.4710 -3.4517 -3.4517 -3.1416 -3.1416 -3.1047 -3.1047 -3.0811 -3.0811 -0.6175 -0.6175 0.8845 0.8845 1.4869 1.4869 1.8674 1.8674 2.2930 2.2930 2.6945 2.6945 5.3013 5.3013 8.0130 8.0130 8.8703 8.8703 8.9699 8.9699 k = 0.5612 0.1640-0.2834 ( 3861 PWs) bands (ev): -8.8901 -8.8901 -8.7210 -8.7210 -3.4715 -3.4715 -3.4528 -3.4528 -3.1427 -3.1427 -3.1051 -3.1051 -3.0818 -3.0818 -0.6015 -0.6015 0.9129 0.9129 1.5279 1.5279 1.8970 1.8970 2.3384 2.3384 2.7059 2.7059 5.3483 5.3483 7.9899 7.9899 8.8330 8.8330 8.9513 8.9513 k = 0.5574 0.1629-0.2602 ( 3863 PWs) bands (ev): -8.9046 -8.9046 -8.7308 -8.7308 -3.4721 -3.4721 -3.4538 -3.4538 -3.1438 -3.1438 -3.1053 -3.1053 -3.0824 -3.0824 -0.5872 -0.5872 0.9343 0.9343 1.5753 1.5753 1.9276 1.9276 2.3848 2.3848 2.7175 2.7175 5.3905 5.3905 7.9579 7.9579 8.7922 8.7922 8.9322 8.9322 k = 0.5536 0.1618-0.2369 ( 3862 PWs) bands (ev): -8.9184 -8.9184 -8.7402 -8.7402 -3.4727 -3.4727 -3.4547 -3.4547 -3.1449 -3.1449 -3.1054 -3.1054 -3.0829 -3.0829 -0.5745 -0.5745 0.9493 0.9493 1.6282 1.6282 1.9587 1.9587 2.4318 2.4318 2.7294 2.7294 5.4277 5.4277 7.9169 7.9169 8.7520 8.7520 8.9126 8.9126 k = 0.5497 0.1607-0.2136 ( 3867 PWs) bands (ev): -8.9316 -8.9316 -8.7492 -8.7492 -3.4733 -3.4733 -3.4556 -3.4556 -3.1461 -3.1461 -3.1054 -3.1054 -3.0835 -3.0835 -0.5634 -0.5634 0.9590 0.9590 1.6851 1.6851 1.9899 1.9899 2.4788 2.4788 2.7420 2.7420 5.4595 5.4595 7.8669 7.8669 8.7157 8.7157 8.8927 8.8927 k = 0.5459 0.1596-0.1903 ( 3875 PWs) bands (ev): -8.9440 -8.9440 -8.7577 -8.7577 -3.4739 -3.4739 -3.4563 -3.4563 -3.1473 -3.1473 -3.1053 -3.1053 -3.0840 -3.0840 -0.5537 -0.5537 0.9647 0.9647 1.7443 1.7443 2.0208 2.0208 2.5251 2.5251 2.7556 2.7556 5.4857 5.4857 7.8088 7.8088 8.6858 8.6858 8.8727 8.8727 k = 0.5421 0.1584-0.1670 ( 3871 PWs) bands (ev): -8.9555 -8.9555 -8.7657 -8.7657 -3.4745 -3.4745 -3.4570 -3.4570 -3.1483 -3.1483 -3.1052 -3.1052 -3.0845 -3.0845 -0.5454 -0.5454 0.9674 0.9674 1.8043 1.8043 2.0511 2.0511 2.5696 2.5696 2.7705 2.7705 5.5063 5.5063 7.7442 7.7442 8.6631 8.6631 8.8530 8.8530 k = 0.5383 0.1573-0.1437 ( 3867 PWs) bands (ev): -8.9662 -8.9662 -8.7731 -8.7731 -3.4750 -3.4750 -3.4576 -3.4576 -3.1494 -3.1494 -3.1050 -3.1050 -3.0850 -3.0850 -0.5383 -0.5383 0.9679 0.9679 1.8637 1.8637 2.0802 2.0802 2.6111 2.6111 2.7874 2.7874 5.5216 5.5216 7.6752 7.6752 8.6479 8.6479 8.8339 8.8339 k = 0.5344 0.1562-0.1204 ( 3864 PWs) bands (ev): -8.9760 -8.9760 -8.7799 -8.7799 -3.4755 -3.4755 -3.4581 -3.4581 -3.1503 -3.1503 -3.1049 -3.1049 -3.0854 -3.0854 -0.5322 -0.5322 0.9668 0.9668 1.9211 1.9211 2.1079 2.1079 2.6482 2.6482 2.8071 2.8071 5.5320 5.5320 7.6041 7.6041 8.6393 8.6393 8.8160 8.8160 k = 0.5306 0.1551-0.0971 ( 3864 PWs) bands (ev): -8.9849 -8.9849 -8.7860 -8.7860 -3.4760 -3.4760 -3.4586 -3.4586 -3.1512 -3.1512 -3.1047 -3.1047 -3.0858 -3.0858 -0.5272 -0.5272 0.9648 0.9648 1.9754 1.9754 2.1337 2.1337 2.6799 2.6799 2.8300 2.8300 5.5381 5.5381 7.5333 7.5333 8.6362 8.6362 8.7998 8.7998 k = 0.5268 0.1540-0.0738 ( 3857 PWs) bands (ev): -8.9928 -8.9928 -8.7915 -8.7915 -3.4765 -3.4765 -3.4589 -3.4589 -3.1520 -3.1520 -3.1045 -3.1045 -3.0861 -3.0861 -0.5230 -0.5230 0.9623 0.9623 2.0256 2.0256 2.1573 2.1573 2.7058 2.7058 2.8556 2.8556 5.5405 5.5405 7.4652 7.4652 8.6370 8.6370 8.7861 8.7861 k = 0.5230 0.1528-0.0506 ( 3851 PWs) bands (ev): -8.9997 -8.9997 -8.7963 -8.7963 -3.4768 -3.4768 -3.4592 -3.4592 -3.1527 -3.1527 -3.1043 -3.1043 -3.0864 -3.0864 -0.5196 -0.5196 0.9596 0.9596 2.0710 2.0710 2.1782 2.1782 2.7265 2.7265 2.8824 2.8824 5.5401 5.5401 7.4016 7.4016 8.6400 8.6400 8.7754 8.7754 k = 0.5191 0.1517-0.0273 ( 3848 PWs) bands (ev): -9.0056 -9.0056 -8.8004 -8.8004 -3.4772 -3.4772 -3.4595 -3.4595 -3.1533 -3.1533 -3.1042 -3.1042 -3.0866 -3.0866 -0.5169 -0.5169 0.9569 0.9569 2.1108 2.1108 2.1959 2.1959 2.7429 2.7429 2.9087 2.9087 5.5379 5.5379 7.3445 7.3445 8.6435 8.6435 8.7682 8.7682 k = 0.5153 0.1506-0.0040 ( 3852 PWs) bands (ev): -9.0104 -9.0104 -8.8038 -8.8038 -3.4775 -3.4775 -3.4598 -3.4598 -3.1538 -3.1538 -3.1041 -3.1041 -3.0868 -3.0868 -0.5147 -0.5147 0.9545 0.9545 2.1447 2.1447 2.2101 2.2101 2.7558 2.7558 2.9325 2.9325 5.5345 5.5345 7.2955 7.2955 8.6462 8.6462 8.7647 8.7647 k = 0.5115 0.1495 0.0193 ( 3852 PWs) bands (ev): -9.0142 -9.0142 -8.8065 -8.8065 -3.4777 -3.4777 -3.4599 -3.4599 -3.1542 -3.1542 -3.1040 -3.1040 -3.0870 -3.0870 -0.5131 -0.5131 0.9524 0.9524 2.1724 2.1724 2.2202 2.2202 2.7658 2.7658 2.9525 2.9525 5.5310 5.5310 7.2559 7.2559 8.6476 8.6476 8.7641 8.7641 k = 0.5077 0.1484 0.0426 ( 3854 PWs) bands (ev): -9.0169 -9.0169 -8.8084 -8.8084 -3.4779 -3.4779 -3.4601 -3.4601 -3.1545 -3.1545 -3.1039 -3.1039 -3.0871 -3.0871 -0.5120 -0.5120 0.9509 0.9509 2.1940 2.1940 2.2260 2.2260 2.7730 2.7730 2.9675 2.9675 5.5279 5.5279 7.2269 7.2269 8.6479 8.6479 8.7651 8.7651 k = 0.5038 0.1472 0.0659 ( 3851 PWs) bands (ev): -9.0186 -9.0186 -8.8095 -8.8095 -3.4779 -3.4779 -3.4601 -3.4601 -3.1547 -3.1547 -3.1039 -3.1039 -3.0871 -3.0871 -0.5114 -0.5114 0.9500 0.9500 2.2093 2.2093 2.2272 2.2272 2.7774 2.7774 2.9767 2.9767 5.5259 5.5259 7.2091 7.2091 8.6478 8.6478 8.7665 8.7665 k = 0.5000 0.1461 0.0892 ( 3844 PWs) bands (ev): -9.0191 -9.0191 -8.8099 -8.8099 -3.4780 -3.4780 -3.4601 -3.4601 -3.1547 -3.1547 -3.1038 -3.1038 -3.0872 -3.0872 -0.5112 -0.5112 0.9497 0.9497 2.2160 2.2160 2.2260 2.2260 2.7788 2.7788 2.9799 2.9799 5.5251 5.5251 7.2031 7.2031 8.6477 8.6477 8.7670 8.7670 k = 0.5000-0.7823-0.4774 ( 3824 PWs) bands (ev): -8.5229 -8.5229 -8.5206 -8.5206 -3.4671 -3.4671 -3.4185 -3.4185 -3.1423 -3.1423 -3.0771 -3.0771 -3.0564 -3.0564 -1.0076 -1.0076 -0.1094 -0.1094 1.0362 1.0362 1.4474 1.4474 1.7397 1.7397 2.3088 2.3088 4.6455 4.6455 7.7117 7.7117 8.9059 8.9059 9.3695 9.3695 k = 0.5209-0.7726-0.4715 ( 3824 PWs) bands (ev): -8.5244 -8.5244 -8.5191 -8.5191 -3.4671 -3.4671 -3.4185 -3.4185 -3.1423 -3.1423 -3.0771 -3.0771 -3.0564 -3.0564 -1.0088 -1.0088 -0.1097 -0.1097 1.0362 1.0362 1.4509 1.4509 1.7388 1.7388 2.3109 2.3109 4.6426 4.6426 7.7134 7.7134 8.8995 8.8995 9.3589 9.3589 k = 0.5418-0.7629-0.4655 ( 3828 PWs) bands (ev): -8.5268 -8.5268 -8.5168 -8.5168 -3.4671 -3.4671 -3.4185 -3.4185 -3.1423 -3.1423 -3.0771 -3.0771 -3.0564 -3.0564 -1.0122 -1.0122 -0.1109 -0.1109 1.0363 1.0363 1.4614 1.4614 1.7362 1.7362 2.3172 2.3172 4.6340 4.6340 7.7182 7.7182 8.8806 8.8806 9.3338 9.3338 k = 0.5628-0.7531-0.4596 ( 3840 PWs) bands (ev): -8.5292 -8.5292 -8.5144 -8.5144 -3.4671 -3.4671 -3.4184 -3.4184 -3.1423 -3.1423 -3.0770 -3.0770 -3.0565 -3.0565 -1.0178 -1.0178 -0.1130 -0.1130 1.0370 1.0370 1.4782 1.4782 1.7320 1.7320 2.3274 2.3274 4.6198 4.6198 7.7258 7.7258 8.8508 8.8508 9.2954 9.2954 k = 0.5837-0.7434-0.4536 ( 3845 PWs) bands (ev): -8.5317 -8.5317 -8.5121 -8.5121 -3.4671 -3.4671 -3.4184 -3.4184 -3.1423 -3.1423 -3.0769 -3.0769 -3.0565 -3.0565 -1.0253 -1.0253 -0.1160 -0.1160 1.0388 1.0388 1.5005 1.5005 1.7267 1.7267 2.3412 2.3412 4.6004 4.6004 7.7353 7.7353 8.8122 8.8122 9.2460 9.2460 k = 0.6046-0.7336-0.4477 ( 3853 PWs) bands (ev): -8.5342 -8.5342 -8.5097 -8.5097 -3.4671 -3.4671 -3.4183 -3.4183 -3.1422 -3.1422 -3.0769 -3.0769 -3.0566 -3.0566 -1.0345 -1.0345 -0.1201 -0.1201 1.0421 1.0421 1.5273 1.5273 1.7206 1.7206 2.3582 2.3582 4.5761 4.5761 7.7456 7.7456 8.7679 8.7679 9.1888 9.1888 k = 0.6255-0.7239-0.4418 ( 3850 PWs) bands (ev): -8.5368 -8.5368 -8.5073 -8.5073 -3.4670 -3.4670 -3.4182 -3.4182 -3.1421 -3.1421 -3.0767 -3.0767 -3.0566 -3.0566 -1.0450 -1.0450 -0.1254 -0.1254 1.0473 1.0473 1.5577 1.5577 1.7142 1.7142 2.3780 2.3780 4.5476 4.5476 7.7553 7.7553 8.7210 8.7210 9.1265 9.1265 k = 0.6464-0.7141-0.4358 ( 3857 PWs) bands (ev): -8.5395 -8.5395 -8.5048 -8.5048 -3.4670 -3.4670 -3.4181 -3.4181 -3.1420 -3.1420 -3.0766 -3.0766 -3.0567 -3.0567 -1.0565 -1.0565 -0.1320 -0.1320 1.0544 1.0544 1.5906 1.5906 1.7080 1.7080 2.4002 2.4002 4.5153 4.5153 7.7623 7.7623 8.6753 8.6753 9.0616 9.0616 k = 0.6674-0.7044-0.4299 ( 3861 PWs) bands (ev): -8.5422 -8.5422 -8.5024 -8.5024 -3.4670 -3.4670 -3.4179 -3.4179 -3.1420 -3.1420 -3.0764 -3.0764 -3.0567 -3.0567 -1.0687 -1.0687 -0.1397 -0.1397 1.0635 1.0635 1.6251 1.6251 1.7024 1.7024 2.4243 2.4243 4.4800 4.4800 7.7646 7.7646 8.6344 8.6344 8.9961 8.9961 k = 0.6883-0.6947-0.4239 ( 3861 PWs) bands (ev): -8.5450 -8.5450 -8.5000 -8.5000 -3.4670 -3.4670 -3.4178 -3.4178 -3.1418 -3.1418 -3.0763 -3.0763 -3.0568 -3.0568 -1.0811 -1.0811 -0.1486 -0.1486 1.0741 1.0741 1.6599 1.6599 1.6986 1.6986 2.4499 2.4499 4.4424 4.4424 7.7598 7.7598 8.6016 8.6016 8.9317 8.9317 k = 0.7092-0.6849-0.4180 ( 3865 PWs) bands (ev): -8.5478 -8.5478 -8.4975 -8.4975 -3.4669 -3.4669 -3.4176 -3.4176 -3.1417 -3.1417 -3.0761 -3.0761 -3.0568 -3.0568 -1.0935 -1.0935 -0.1583 -0.1583 1.0859 1.0859 1.6857 1.6857 1.7052 1.7052 2.4767 2.4767 4.4033 4.4033 7.7462 7.7462 8.5797 8.5797 8.8698 8.8698 k = 0.7301-0.6752-0.4120 ( 3860 PWs) bands (ev): -8.5507 -8.5507 -8.4950 -8.4950 -3.4669 -3.4669 -3.4175 -3.4175 -3.1416 -3.1416 -3.0759 -3.0759 -3.0569 -3.0569 -1.1056 -1.1056 -0.1688 -0.1688 1.0984 1.0984 1.6878 1.6878 1.7366 1.7366 2.5042 2.5042 4.3636 4.3636 7.7233 7.7233 8.5698 8.5698 8.8114 8.8114 k = 0.7510-0.6654-0.4061 ( 3856 PWs) bands (ev): -8.5536 -8.5536 -8.4926 -8.4926 -3.4668 -3.4668 -3.4173 -3.4173 -3.1414 -3.1414 -3.0757 -3.0757 -3.0569 -3.0569 -1.1170 -1.1170 -0.1797 -0.1797 1.1108 1.1108 1.6873 1.6873 1.7711 1.7711 2.5322 2.5322 4.3241 4.3241 7.6914 7.6914 8.5716 8.5716 8.7577 8.7577 k = 0.7720-0.6557-0.4001 ( 3852 PWs) bands (ev): -8.5567 -8.5567 -8.4901 -8.4901 -3.4668 -3.4668 -3.4171 -3.4171 -3.1413 -3.1413 -3.0756 -3.0756 -3.0569 -3.0569 -1.1276 -1.1276 -0.1908 -0.1908 1.1227 1.1227 1.6876 1.6876 1.8049 1.8049 2.5601 2.5601 4.2857 4.2857 7.6525 7.6525 8.5829 8.5829 8.7102 8.7102 k = 0.7929-0.6459-0.3942 ( 3848 PWs) bands (ev): -8.5597 -8.5597 -8.4877 -8.4877 -3.4667 -3.4667 -3.4169 -3.4169 -3.1411 -3.1411 -3.0754 -3.0754 -3.0569 -3.0569 -1.1372 -1.1372 -0.2018 -0.2018 1.1334 1.1334 1.6889 1.6889 1.8371 1.8371 2.5876 2.5876 4.2494 4.2494 7.6088 7.6088 8.5979 8.5979 8.6727 8.6727 k = 0.8138-0.6362-0.3882 ( 3851 PWs) bands (ev): -8.5628 -8.5628 -8.4852 -8.4852 -3.4667 -3.4667 -3.4167 -3.4167 -3.1410 -3.1410 -3.0752 -3.0752 -3.0569 -3.0569 -1.1455 -1.1455 -0.2125 -0.2125 1.1427 1.1427 1.6909 1.6909 1.8673 1.8673 2.6144 2.6144 4.2161 4.2161 7.5628 7.5628 8.5983 8.5983 8.6613 8.6613 Writing output data file ZnI2.save init_run : 0.32s CPU 0.42s WALL ( 1 calls) electrons : 103.49s CPU 104.81s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 103.48s CPU 104.80s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.07s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 289 calls) cegterg : 92.60s CPU 93.56s WALL ( 322 calls) Called by sum_band: Called by *egterg: h_psi : 76.06s CPU 77.04s WALL ( 5261 calls) s_psi : 1.72s CPU 1.69s WALL ( 5261 calls) g_psi : 0.08s CPU 0.11s WALL ( 4650 calls) cdiaghg : 17.56s CPU 17.80s WALL ( 4939 calls) cegterg:over : 1.80s CPU 1.91s WALL ( 4650 calls) cegterg:upda : 1.58s CPU 1.58s WALL ( 4650 calls) cegterg:last : 1.06s CPU 1.03s WALL ( 900 calls) cdiaghg:chol : 1.06s CPU 1.02s WALL ( 4939 calls) cdiaghg:inve : 0.43s CPU 0.42s WALL ( 4939 calls) cdiaghg:para : 1.18s CPU 1.11s WALL ( 9878 calls) Called by h_psi: h_psi:vloc : 71.99s CPU 72.93s WALL ( 5261 calls) h_psi:vnl : 3.98s CPU 4.01s WALL ( 5261 calls) add_vuspsi : 2.21s CPU 2.11s WALL ( 5261 calls) General routines calbec : 1.76s CPU 1.89s WALL ( 5261 calls) fft : 0.02s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 66.54s CPU 67.35s WALL ( 375332 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.14s CPU 0.12s WALL ( 578 calls) Parallel routines fft_scatter : 16.14s CPU 16.25s WALL ( 375355 calls) PWSCF : 1m53.87s CPU 2m11.93s WALL This run was terminated on: 11:23:29 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=