Program PWSCF v.5.1.1 starts on 26Oct2015 at 8:28:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Al2FeS4.save/ file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 47 14 1186 803 129 Max 61 48 15 1190 818 131 Sum 2919 2275 673 57039 38827 6257 bravais-lattice index = 14 lattice parameter (alat) = 22.8469 a.u. unit-cell volume = 920.4321 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 22.846938 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.954752 celldm(5)= 0.954752 celldm(6)= 0.954752 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.954752 0.297403 0.000000 ) a(3) = ( 0.954752 0.145259 0.259515 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -3.210300 -1.882072 ) b(2) = ( 0.000000 3.362444 -1.882072 ) b(3) = ( 0.000000 0.000000 3.853339 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Fe read from file: /home/autes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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. # 3 for Al read from file: /home/autes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Fe 8.00 55.84500 Fe( 1.00) Al 3.00 26.98150 Al( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 313 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031949 k( 2) = ( 0.0098039 -0.0314735 -0.0184517), wk = 0.0031949 k( 3) = ( 0.0196078 -0.0629471 -0.0369034), wk = 0.0031949 k( 4) = ( 0.0294118 -0.0944206 -0.0553550), wk = 0.0031949 k( 5) = ( 0.0392157 -0.1258941 -0.0738067), wk = 0.0031949 k( 6) = ( 0.0490196 -0.1573677 -0.0922584), wk = 0.0031949 k( 7) = ( 0.0588235 -0.1888412 -0.1107101), wk = 0.0031949 k( 8) = ( 0.0686275 -0.2203147 -0.1291618), wk = 0.0031949 k( 9) = ( 0.0784314 -0.2517882 -0.1476135), wk = 0.0031949 k( 10) = ( 0.0882353 -0.2832618 -0.1660651), wk = 0.0031949 k( 11) = ( 0.0980392 -0.3147353 -0.1845168), wk = 0.0031949 k( 12) = ( 0.1078431 -0.3462089 -0.2029685), wk = 0.0031949 k( 13) = ( 0.1176471 -0.3776824 -0.2214202), wk = 0.0031949 k( 14) = ( 0.1274510 -0.4091559 -0.2398719), wk = 0.0031949 k( 15) = ( 0.1372549 -0.4406294 -0.2583236), wk = 0.0031949 k( 16) = ( 0.1470588 -0.4721030 -0.2767752), wk = 0.0031949 k( 17) = ( 0.1568627 -0.5035765 -0.2952269), wk = 0.0031949 k( 18) = ( 0.1666667 -0.5350500 -0.3136786), wk = 0.0031949 k( 19) = ( 0.1764706 -0.5665236 -0.3321303), wk = 0.0031949 k( 20) = ( 0.1862745 -0.5979971 -0.3505820), wk = 0.0031949 k( 21) = ( 0.1960784 -0.6294706 -0.3690337), wk = 0.0031949 k( 22) = ( 0.2058823 -0.6609442 -0.3874853), wk = 0.0031949 k( 23) = ( 0.2156863 -0.6924177 -0.4059370), wk = 0.0031949 k( 24) = ( 0.2254902 -0.7238912 -0.4243887), wk = 0.0031949 k( 25) = ( 0.2352941 -0.7553648 -0.4428404), wk = 0.0031949 k( 26) = ( 0.2450980 -0.7868383 -0.4612921), wk = 0.0031949 k( 27) = ( 0.2549020 -0.8183118 -0.4797438), wk = 0.0031949 k( 28) = ( 0.2647059 -0.8497853 -0.4981954), wk = 0.0031949 k( 29) = ( 0.2745098 -0.8812589 -0.5166471), wk = 0.0031949 k( 30) = ( 0.2843137 -0.9127324 -0.5350988), wk = 0.0031949 k( 31) = ( 0.2941177 -0.9442060 -0.5535505), wk = 0.0031949 k( 32) = ( 0.3039216 -0.9756795 -0.5720022), wk = 0.0031949 k( 33) = ( 0.3137255 -1.0071530 -0.5904538), wk = 0.0031949 k( 34) = ( 0.3235294 -1.0386265 -0.6089055), wk = 0.0031949 k( 35) = ( 0.3333333 -1.0701001 -0.6273572), wk = 0.0031949 k( 36) = ( 0.3431373 -1.1015736 -0.6458089), wk = 0.0031949 k( 37) = ( 0.3529412 -1.1330471 -0.6642606), wk = 0.0031949 k( 38) = ( 0.3627451 -1.1645207 -0.6827123), wk = 0.0031949 k( 39) = ( 0.3725490 -1.1959942 -0.7011639), wk = 0.0031949 k( 40) = ( 0.3823529 -1.2274677 -0.7196156), wk = 0.0031949 k( 41) = ( 0.3921569 -1.2589413 -0.7380673), wk = 0.0031949 k( 42) = ( 0.4019608 -1.2904148 -0.7565190), wk = 0.0031949 k( 43) = ( 0.4117647 -1.3218883 -0.7749707), wk = 0.0031949 k( 44) = ( 0.4215686 -1.3533619 -0.7934224), wk = 0.0031949 k( 45) = ( 0.4313726 -1.3848354 -0.8118740), wk = 0.0031949 k( 46) = ( 0.4411765 -1.4163089 -0.8303257), wk = 0.0031949 k( 47) = ( 0.4509804 -1.4477824 -0.8487774), wk = 0.0031949 k( 48) = ( 0.4607843 -1.4792560 -0.8672291), wk = 0.0031949 k( 49) = ( 0.4705882 -1.5107295 -0.8856808), wk = 0.0031949 k( 50) = ( 0.4803922 -1.5422031 -0.9041325), wk = 0.0031949 k( 51) = ( 0.4901961 -1.5736766 -0.9225841), wk = 0.0031949 k( 52) = ( 0.5000000 -1.6051501 -0.9410358), wk = 0.0031949 k( 53) = ( 0.5000000 -1.6051501 -0.9410358), wk = 0.0031949 k( 54) = ( 0.5000000 -1.5858889 -0.9738903), wk = 0.0031949 k( 55) = ( 0.5000000 -1.5666276 -1.0067448), wk = 0.0031949 k( 56) = ( 0.5000000 -1.5473663 -1.0395992), wk = 0.0031949 k( 57) = ( 0.5000000 -1.5281051 -1.0724536), wk = 0.0031949 k( 58) = ( 0.5000000 -1.5088438 -1.1053081), wk = 0.0031949 k( 59) = ( 0.5000000 -1.4895825 -1.1381626), wk = 0.0031949 k( 60) = ( 0.5000000 -1.4703213 -1.1710170), wk = 0.0031949 k( 61) = ( 0.5000000 -1.4510600 -1.2038715), wk = 0.0031949 k( 62) = ( 0.5000000 -1.4317987 -1.2367259), wk = 0.0031949 k( 63) = ( 0.5000000 -1.4125375 -1.2695804), wk = 0.0031949 k( 64) = ( 0.5000000 -1.3932762 -1.3024348), wk = 0.0031949 k( 65) = ( 0.5000000 -1.3740150 -1.3352893), wk = 0.0031949 k( 66) = ( 0.5000000 -1.3547537 -1.3681438), wk = 0.0031949 k( 67) = ( 0.5000000 -1.3354924 -1.4009982), wk = 0.0031949 k( 68) = ( 0.5000000 -1.3162312 -1.4338526), wk = 0.0031949 k( 69) = ( 0.5000000 -1.2969699 -1.4667071), wk = 0.0031949 k( 70) = ( 0.5000000 -1.2777086 -1.4995616), wk = 0.0031949 k( 71) = ( 0.5000000 -1.2584474 -1.5324160), wk = 0.0031949 k( 72) = ( 0.5000000 -1.2391861 -1.5652705), wk = 0.0031949 k( 73) = ( 0.5000000 -1.2199248 -1.5981250), wk = 0.0031949 k( 74) = ( 0.5000000 -1.2006636 -1.6309794), wk = 0.0031949 k( 75) = ( 0.5000000 -1.1814023 -1.6638338), wk = 0.0031949 k( 76) = ( 0.5000000 -1.1621411 -1.6966883), wk = 0.0031949 k( 77) = ( 0.5000000 -1.1428798 -1.7295428), wk = 0.0031949 k( 78) = ( 0.5000000 -1.1236185 -1.7623972), wk = 0.0031949 k( 79) = ( 0.5000000 -1.1043573 -1.7952516), wk = 0.0031949 k( 80) = ( 0.5000000 -1.0850960 -1.8281061), wk = 0.0031949 k( 81) = ( 0.5000000 -1.0658347 -1.8609606), wk = 0.0031949 k( 82) = ( 0.5000000 -1.0465735 -1.8938150), wk = 0.0031949 k( 83) = ( 0.5000000 -1.0273122 -1.9266695), wk = 0.0031949 k( 84) = ( 0.8281494 -0.9773864 -1.8374738), wk = 0.0031949 k( 85) = ( 0.8223924 -0.9589047 -1.8044550), wk = 0.0031949 k( 86) = ( 0.8166354 -0.9404230 -1.7714362), wk = 0.0031949 k( 87) = ( 0.8108784 -0.9219412 -1.7384174), wk = 0.0031949 k( 88) = ( 0.8051214 -0.9034595 -1.7053986), wk = 0.0031949 k( 89) = ( 0.7993644 -0.8849778 -1.6723798), wk = 0.0031949 k( 90) = ( 0.7936074 -0.8664961 -1.6393610), wk = 0.0031949 k( 91) = ( 0.7878504 -0.8480144 -1.6063422), wk = 0.0031949 k( 92) = ( 0.7820934 -0.8295326 -1.5733234), wk = 0.0031949 k( 93) = ( 0.7763364 -0.8110509 -1.5403046), wk = 0.0031949 k( 94) = ( 0.7705793 -0.7925692 -1.5072858), wk = 0.0031949 k( 95) = ( 0.7648223 -0.7740875 -1.4742670), wk = 0.0031949 k( 96) = ( 0.7590653 -0.7556058 -1.4412482), wk = 0.0031949 k( 97) = ( 0.7533083 -0.7371240 -1.4082294), wk = 0.0031949 k( 98) = ( 0.7475513 -0.7186423 -1.3752106), wk = 0.0031949 k( 99) = ( 0.7417943 -0.7001606 -1.3421918), wk = 0.0031949 k( 100) = ( 0.7360373 -0.6816789 -1.3091730), wk = 0.0031949 k( 101) = ( 0.7302803 -0.6631971 -1.2761542), wk = 0.0031949 k( 102) = ( 0.7245233 -0.6447154 -1.2431354), wk = 0.0031949 k( 103) = ( 0.7187663 -0.6262337 -1.2101166), wk = 0.0031949 k( 104) = ( 0.7130093 -0.6077520 -1.1770978), wk = 0.0031949 k( 105) = ( 0.7072523 -0.5892702 -1.1440790), wk = 0.0031949 k( 106) = ( 0.7014953 -0.5707885 -1.1110602), wk = 0.0031949 k( 107) = ( 0.6957383 -0.5523068 -1.0780414), wk = 0.0031949 k( 108) = ( 0.6899812 -0.5338251 -1.0450226), wk = 0.0031949 k( 109) = ( 0.6842242 -0.5153434 -1.0120038), wk = 0.0031949 k( 110) = ( 0.6784672 -0.4968617 -0.9789850), wk = 0.0031949 k( 111) = ( 0.6727102 -0.4783799 -0.9459662), wk = 0.0031949 k( 112) = ( 0.6669532 -0.4598982 -0.9129474), wk = 0.0031949 k( 113) = ( 0.6611962 -0.4414165 -0.8799286), wk = 0.0031949 k( 114) = ( 0.6554392 -0.4229348 -0.8469098), wk = 0.0031949 k( 115) = ( 0.6496822 -0.4044530 -0.8138910), wk = 0.0031949 k( 116) = ( 0.6439252 -0.3859713 -0.7808722), wk = 0.0031949 k( 117) = ( 0.6381682 -0.3674896 -0.7478534), wk = 0.0031949 k( 118) = ( 0.6324112 -0.3490079 -0.7148346), wk = 0.0031949 k( 119) = ( 0.6266542 -0.3305261 -0.6818158), wk = 0.0031949 k( 120) = ( 0.6208972 -0.3120444 -0.6487970), wk = 0.0031949 k( 121) = ( 0.6151401 -0.2935627 -0.6157782), wk = 0.0031949 k( 122) = ( 0.6093831 -0.2750810 -0.5827594), wk = 0.0031949 k( 123) = ( 0.6036261 -0.2565993 -0.5497406), wk = 0.0031949 k( 124) = ( 0.5978691 -0.2381175 -0.5167218), wk = 0.0031949 k( 125) = ( 0.5921121 -0.2196358 -0.4837030), wk = 0.0031949 k( 126) = ( 0.5863551 -0.2011541 -0.4506842), wk = 0.0031949 k( 127) = ( 0.5805981 -0.1826724 -0.4176654), wk = 0.0031949 k( 128) = ( 0.5748411 -0.1641906 -0.3846465), wk = 0.0031949 k( 129) = ( 0.5690841 -0.1457089 -0.3516278), wk = 0.0031949 k( 130) = ( 0.5633271 -0.1272272 -0.3186090), wk = 0.0031949 k( 131) = ( 0.5575701 -0.1087455 -0.2855902), wk = 0.0031949 k( 132) = ( 0.5518131 -0.0902638 -0.2525714), wk = 0.0031949 k( 133) = ( 0.5460561 -0.0717820 -0.2195526), wk = 0.0031949 k( 134) = ( 0.5402991 -0.0533003 -0.1865338), wk = 0.0031949 k( 135) = ( 0.5345420 -0.0348186 -0.1535149), wk = 0.0031949 k( 136) = ( 0.5287850 -0.0163369 -0.1204962), wk = 0.0031949 k( 137) = ( 0.5230280 0.0021448 -0.0874774), wk = 0.0031949 k( 138) = ( 0.5172710 0.0206266 -0.0544586), wk = 0.0031949 k( 139) = ( 0.5115140 0.0391083 -0.0214397), wk = 0.0031949 k( 140) = ( 0.5057570 0.0575900 0.0115790), wk = 0.0031949 k( 141) = ( 0.5000000 0.0760717 0.0445978), wk = 0.0031949 k( 142) = ( 0.5000000 0.0760717 0.0445978), wk = 0.0031949 k( 143) = ( 0.4642857 0.0706380 0.0414123), wk = 0.0031949 k( 144) = ( 0.4285714 0.0652043 0.0382267), wk = 0.0031949 k( 145) = ( 0.3928571 0.0597706 0.0350412), wk = 0.0031949 k( 146) = ( 0.3571429 0.0543370 0.0318556), wk = 0.0031949 k( 147) = ( 0.3214286 0.0489033 0.0286700), wk = 0.0031949 k( 148) = ( 0.2857143 0.0434696 0.0254845), wk = 0.0031949 k( 149) = ( 0.2500000 0.0380359 0.0222989), wk = 0.0031949 k( 150) = ( 0.2142857 0.0326022 0.0191134), wk = 0.0031949 k( 151) = ( 0.1785714 0.0271685 0.0159278), wk = 0.0031949 k( 152) = ( 0.1428571 0.0217348 0.0127422), wk = 0.0031949 k( 153) = ( 0.1071429 0.0163011 0.0095567), wk = 0.0031949 k( 154) = ( 0.0714286 0.0108674 0.0063711), wk = 0.0031949 k( 155) = ( 0.0357143 0.0054337 0.0031856), wk = 0.0031949 k( 156) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031949 k( 157) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031949 k( 158) = ( 0.0056936 -0.0182783 -0.0326554), wk = 0.0031949 k( 159) = ( 0.0113873 -0.0365567 -0.0653108), wk = 0.0031949 k( 160) = ( 0.0170810 -0.0548350 -0.0979663), wk = 0.0031949 k( 161) = ( 0.0227746 -0.0731133 -0.1306217), wk = 0.0031949 k( 162) = ( 0.0284683 -0.0913916 -0.1632771), wk = 0.0031949 k( 163) = ( 0.0341619 -0.1096699 -0.1959325), wk = 0.0031949 k( 164) = ( 0.0398555 -0.1279482 -0.2285879), wk = 0.0031949 k( 165) = ( 0.0455492 -0.1462266 -0.2612433), wk = 0.0031949 k( 166) = ( 0.0512428 -0.1645049 -0.2938987), wk = 0.0031949 k( 167) = ( 0.0569365 -0.1827832 -0.3265541), wk = 0.0031949 k( 168) = ( 0.0626301 -0.2010616 -0.3592096), wk = 0.0031949 k( 169) = ( 0.0683238 -0.2193399 -0.3918650), wk = 0.0031949 k( 170) = ( 0.0740174 -0.2376182 -0.4245204), wk = 0.0031949 k( 171) = ( 0.0797111 -0.2558965 -0.4571758), wk = 0.0031949 k( 172) = ( 0.0854047 -0.2741749 -0.4898313), wk = 0.0031949 k( 173) = ( 0.0910984 -0.2924531 -0.5224866), wk = 0.0031949 k( 174) = ( 0.0967920 -0.3107315 -0.5551420), wk = 0.0031949 k( 175) = ( 0.1024857 -0.3290098 -0.5877975), wk = 0.0031949 k( 176) = ( 0.1081793 -0.3472881 -0.6204529), wk = 0.0031949 k( 177) = ( 0.1138730 -0.3655665 -0.6531083), wk = 0.0031949 k( 178) = ( 0.1195666 -0.3838448 -0.6857637), wk = 0.0031949 k( 179) = ( 0.1252603 -0.4021231 -0.7184191), wk = 0.0031949 k( 180) = ( 0.1309539 -0.4204014 -0.7510746), wk = 0.0031949 k( 181) = ( 0.1366476 -0.4386798 -0.7837300), wk = 0.0031949 k( 182) = ( 0.1423412 -0.4569581 -0.8163854), wk = 0.0031949 k( 183) = ( 0.1480349 -0.4752364 -0.8490408), wk = 0.0031949 k( 184) = ( 0.1537285 -0.4935147 -0.8816962), wk = 0.0031949 k( 185) = ( 0.1594222 -0.5117930 -0.9143516), wk = 0.0031949 k( 186) = ( 0.1651158 -0.5300714 -0.9470070), wk = 0.0031949 k( 187) = ( 0.1708095 -0.5483497 -0.9796624), wk = 0.0031949 k( 188) = ( 0.1765031 -0.5666280 -1.0123179), wk = 0.0031949 k( 189) = ( 0.1821968 -0.5849063 -1.0449733), wk = 0.0031949 k( 190) = ( 0.1878904 -0.6031847 -1.0776287), wk = 0.0031949 k( 191) = ( 0.1935841 -0.6214630 -1.1102841), wk = 0.0031949 k( 192) = ( 0.1992777 -0.6397413 -1.1429395), wk = 0.0031949 k( 193) = ( 0.2049714 -0.6580196 -1.1755949), wk = 0.0031949 k( 194) = ( 0.2106650 -0.6762979 -1.2082503), wk = 0.0031949 k( 195) = ( 0.2163587 -0.6945763 -1.2409058), wk = 0.0031949 k( 196) = ( 0.2220523 -0.7128546 -1.2735612), wk = 0.0031949 k( 197) = ( 0.2277460 -0.7311329 -1.3062166), wk = 0.0031949 k( 198) = ( 0.2334396 -0.7494112 -1.3388720), wk = 0.0031949 k( 199) = ( 0.2391333 -0.7676896 -1.3715274), wk = 0.0031949 k( 200) = ( 0.2448269 -0.7859679 -1.4041829), wk = 0.0031949 k( 201) = ( 0.2505206 -0.8042462 -1.4368383), wk = 0.0031949 k( 202) = ( 0.2562142 -0.8225245 -1.4694937), wk = 0.0031949 k( 203) = ( 0.2619078 -0.8408028 -1.5021491), wk = 0.0031949 k( 204) = ( 0.2676015 -0.8590812 -1.5348045), wk = 0.0031949 k( 205) = ( 0.2732951 -0.8773595 -1.5674599), wk = 0.0031949 k( 206) = ( 0.2789888 -0.8956378 -1.6001153), wk = 0.0031949 k( 207) = ( 0.2846824 -0.9139161 -1.6327707), wk = 0.0031949 k( 208) = ( 0.2903761 -0.9321945 -1.6654262), wk = 0.0031949 k( 209) = ( 0.2960698 -0.9504728 -1.6980816), wk = 0.0031949 k( 210) = ( 0.3017634 -0.9687511 -1.7307370), wk = 0.0031949 k( 211) = ( 0.3074571 -0.9870294 -1.7633924), wk = 0.0031949 k( 212) = ( 0.3131507 -1.0053078 -1.7960478), wk = 0.0031949 k( 213) = ( 0.3188443 -1.0235861 -1.8287032), wk = 0.0031949 k( 214) = ( 0.3245380 -1.0418644 -1.8613586), wk = 0.0031949 k( 215) = ( 0.3302316 -1.0601427 -1.8940141), wk = 0.0031949 k( 216) = ( 0.3359253 -1.0784210 -1.9266695), wk = 0.0031949 k( 217) = ( 0.6640747 -1.0023493 -1.8820716), wk = 0.0031949 k( 218) = ( 0.6584170 -0.9651624 -1.8820716), wk = 0.0031949 k( 219) = ( 0.6527592 -0.9279754 -1.8820716), wk = 0.0031949 k( 220) = ( 0.6471015 -0.8907885 -1.8820716), wk = 0.0031949 k( 221) = ( 0.6414437 -0.8536016 -1.8820716), wk = 0.0031949 k( 222) = ( 0.6357860 -0.8164147 -1.8820716), wk = 0.0031949 k( 223) = ( 0.6301282 -0.7792277 -1.8820716), wk = 0.0031949 k( 224) = ( 0.6244705 -0.7420408 -1.8820716), wk = 0.0031949 k( 225) = ( 0.6188127 -0.7048538 -1.8820716), wk = 0.0031949 k( 226) = ( 0.6131550 -0.6676669 -1.8820716), wk = 0.0031949 k( 227) = ( 0.6074972 -0.6304800 -1.8820716), wk = 0.0031949 k( 228) = ( 0.6018395 -0.5932930 -1.8820716), wk = 0.0031949 k( 229) = ( 0.5961817 -0.5561061 -1.8820716), wk = 0.0031949 k( 230) = ( 0.5905240 -0.5189192 -1.8820716), wk = 0.0031949 k( 231) = ( 0.5848662 -0.4817323 -1.8820716), wk = 0.0031949 k( 232) = ( 0.5792085 -0.4445453 -1.8820716), wk = 0.0031949 k( 233) = ( 0.5735507 -0.4073584 -1.8820716), wk = 0.0031949 k( 234) = ( 0.5678930 -0.3701714 -1.8820716), wk = 0.0031949 k( 235) = ( 0.5622352 -0.3329845 -1.8820716), wk = 0.0031949 k( 236) = ( 0.5565775 -0.2957976 -1.8820716), wk = 0.0031949 k( 237) = ( 0.5509197 -0.2586107 -1.8820716), wk = 0.0031949 k( 238) = ( 0.5452620 -0.2214237 -1.8820716), wk = 0.0031949 k( 239) = ( 0.5396042 -0.1842368 -1.8820716), wk = 0.0031949 k( 240) = ( 0.5339465 -0.1470499 -1.8820716), wk = 0.0031949 k( 241) = ( 0.5282887 -0.1098629 -1.8820716), wk = 0.0031949 k( 242) = ( 0.5226310 -0.0726760 -1.8820716), wk = 0.0031949 k( 243) = ( 0.5169733 -0.0354891 -1.8820716), wk = 0.0031949 k( 244) = ( 0.5113155 0.0016978 -1.8820716), wk = 0.0031949 k( 245) = ( 0.5056578 0.0388848 -1.8820716), wk = 0.0031949 k( 246) = ( 0.5000000 0.0760717 -1.8820716), wk = 0.0031949 k( 247) = ( 0.5000000 0.0760717 -1.8820716), wk = 0.0031949 k( 248) = ( 0.5328149 0.0810643 -1.8731521), wk = 0.0031949 k( 249) = ( 0.5656299 0.0860569 -1.8642325), wk = 0.0031949 k( 250) = ( 0.5984448 0.0910495 -1.8553129), wk = 0.0031949 k( 251) = ( 0.6312598 0.0960420 -1.8463934), wk = 0.0031949 k( 252) = ( 0.6640747 0.1010346 -1.8374738), wk = 0.0031949 k( 253) = ( 0.6640747 0.1010346 -1.8374738), wk = 0.0031949 k( 254) = ( 0.6607932 0.1005354 -1.7998324), wk = 0.0031949 k( 255) = ( 0.6575117 0.1000361 -1.7621909), wk = 0.0031949 k( 256) = ( 0.6542302 0.0995369 -1.7245495), wk = 0.0031949 k( 257) = ( 0.6509487 0.0990376 -1.6869081), wk = 0.0031949 k( 258) = ( 0.6476672 0.0985383 -1.6492666), wk = 0.0031949 k( 259) = ( 0.6443857 0.0980391 -1.6116252), wk = 0.0031949 k( 260) = ( 0.6411043 0.0975398 -1.5739838), wk = 0.0031949 k( 261) = ( 0.6378227 0.0970406 -1.5363423), wk = 0.0031949 k( 262) = ( 0.6345413 0.0965413 -1.4987009), wk = 0.0031949 k( 263) = ( 0.6312598 0.0960420 -1.4610595), wk = 0.0031949 k( 264) = ( 0.6279783 0.0955428 -1.4234180), wk = 0.0031949 k( 265) = ( 0.6246968 0.0950435 -1.3857766), wk = 0.0031949 k( 266) = ( 0.6214153 0.0945443 -1.3481352), wk = 0.0031949 k( 267) = ( 0.6181338 0.0940450 -1.3104937), wk = 0.0031949 k( 268) = ( 0.6148523 0.0935458 -1.2728523), wk = 0.0031949 k( 269) = ( 0.6115708 0.0930465 -1.2352109), wk = 0.0031949 k( 270) = ( 0.6082893 0.0925472 -1.1975694), wk = 0.0031949 k( 271) = ( 0.6050078 0.0920480 -1.1599280), wk = 0.0031949 k( 272) = ( 0.6017263 0.0915487 -1.1222866), wk = 0.0031949 k( 273) = ( 0.5984448 0.0910495 -1.0846451), wk = 0.0031949 k( 274) = ( 0.5951633 0.0905502 -1.0470037), wk = 0.0031949 k( 275) = ( 0.5918818 0.0900510 -1.0093623), wk = 0.0031949 k( 276) = ( 0.5886003 0.0895517 -0.9717208), wk = 0.0031949 k( 277) = ( 0.5853188 0.0890524 -0.9340794), wk = 0.0031949 k( 278) = ( 0.5820374 0.0885532 -0.8964380), wk = 0.0031949 k( 279) = ( 0.5787559 0.0880539 -0.8587966), wk = 0.0031949 k( 280) = ( 0.5754744 0.0875547 -0.8211551), wk = 0.0031949 k( 281) = ( 0.5721929 0.0870554 -0.7835137), wk = 0.0031949 k( 282) = ( 0.5689114 0.0865561 -0.7458722), wk = 0.0031949 k( 283) = ( 0.5656299 0.0860569 -0.7082308), wk = 0.0031949 k( 284) = ( 0.5623484 0.0855576 -0.6705894), wk = 0.0031949 k( 285) = ( 0.5590669 0.0850584 -0.6329479), wk = 0.0031949 k( 286) = ( 0.5557854 0.0845591 -0.5953065), wk = 0.0031949 k( 287) = ( 0.5525039 0.0840599 -0.5576651), wk = 0.0031949 k( 288) = ( 0.5492224 0.0835606 -0.5200236), wk = 0.0031949 k( 289) = ( 0.5459409 0.0830613 -0.4823822), wk = 0.0031949 k( 290) = ( 0.5426594 0.0825621 -0.4447408), wk = 0.0031949 k( 291) = ( 0.5393779 0.0820628 -0.4070994), wk = 0.0031949 k( 292) = ( 0.5360964 0.0815636 -0.3694579), wk = 0.0031949 k( 293) = ( 0.5328149 0.0810643 -0.3318165), wk = 0.0031949 k( 294) = ( 0.5295334 0.0805651 -0.2941750), wk = 0.0031949 k( 295) = ( 0.5262520 0.0800658 -0.2565336), wk = 0.0031949 k( 296) = ( 0.5229705 0.0795665 -0.2188922), wk = 0.0031949 k( 297) = ( 0.5196890 0.0790673 -0.1812507), wk = 0.0031949 k( 298) = ( 0.5164075 0.0785680 -0.1436093), wk = 0.0031949 k( 299) = ( 0.5131260 0.0780688 -0.1059679), wk = 0.0031949 k( 300) = ( 0.5098445 0.0775695 -0.0683264), wk = 0.0031949 k( 301) = ( 0.5065630 0.0770702 -0.0306850), wk = 0.0031949 k( 302) = ( 0.5032815 0.0765710 0.0069564), wk = 0.0031949 k( 303) = ( 0.5000000 0.0760717 0.0445978), wk = 0.0031949 k( 304) = ( 0.5000000 -1.6051501 -0.9410358), wk = 0.0031949 k( 305) = ( 0.5364610 -1.5966977 -0.9360805), wk = 0.0031949 k( 306) = ( 0.5729221 -1.5882453 -0.9311252), wk = 0.0031949 k( 307) = ( 0.6093831 -1.5797929 -0.9261699), wk = 0.0031949 k( 308) = ( 0.6458442 -1.5713405 -0.9212146), wk = 0.0031949 k( 309) = ( 0.6823052 -1.5628880 -0.9162592), wk = 0.0031949 k( 310) = ( 0.7187663 -1.5544356 -0.9113039), wk = 0.0031949 k( 311) = ( 0.7552273 -1.5459832 -0.9063486), wk = 0.0031949 k( 312) = ( 0.7916884 -1.5375308 -0.9013933), wk = 0.0031949 k( 313) = ( 0.8281494 -1.5290784 -0.8964380), wk = 0.0031949 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031949 k( 2) = ( 0.0098039 0.0000000 0.0000000), wk = 0.0031949 k( 3) = ( 0.0196078 0.0000000 0.0000000), wk = 0.0031949 k( 4) = ( 0.0294118 0.0000000 0.0000000), wk = 0.0031949 k( 5) = ( 0.0392157 0.0000000 -0.0000000), wk = 0.0031949 k( 6) = ( 0.0490196 0.0000000 0.0000000), wk = 0.0031949 k( 7) = ( 0.0588235 -0.0000000 -0.0000000), wk = 0.0031949 k( 8) = ( 0.0686275 0.0000000 0.0000000), wk = 0.0031949 k( 9) = ( 0.0784314 -0.0000000 -0.0000000), wk = 0.0031949 k( 10) = ( 0.0882353 0.0000000 0.0000000), wk = 0.0031949 k( 11) = ( 0.0980392 0.0000000 0.0000000), wk = 0.0031949 k( 12) = ( 0.1078431 0.0000000 0.0000000), wk = 0.0031949 k( 13) = ( 0.1176471 -0.0000000 -0.0000000), wk = 0.0031949 k( 14) = ( 0.1274510 0.0000000 0.0000000), wk = 0.0031949 k( 15) = ( 0.1372549 0.0000000 0.0000000), wk = 0.0031949 k( 16) = ( 0.1470588 0.0000000 0.0000000), wk = 0.0031949 k( 17) = ( 0.1568627 0.0000000 0.0000000), wk = 0.0031949 k( 18) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0031949 k( 19) = ( 0.1764706 0.0000000 0.0000000), wk = 0.0031949 k( 20) = ( 0.1862745 0.0000000 0.0000000), wk = 0.0031949 k( 21) = ( 0.1960784 -0.0000000 -0.0000000), wk = 0.0031949 k( 22) = ( 0.2058823 -0.0000000 -0.0000000), wk = 0.0031949 k( 23) = ( 0.2156863 0.0000000 -0.0000000), wk = 0.0031949 k( 24) = ( 0.2254902 0.0000000 0.0000000), wk = 0.0031949 k( 25) = ( 0.2352941 -0.0000000 -0.0000000), wk = 0.0031949 k( 26) = ( 0.2450980 -0.0000000 -0.0000000), wk = 0.0031949 k( 27) = ( 0.2549020 0.0000000 0.0000000), wk = 0.0031949 k( 28) = ( 0.2647059 0.0000000 0.0000000), wk = 0.0031949 k( 29) = ( 0.2745098 0.0000000 0.0000000), wk = 0.0031949 k( 30) = ( 0.2843137 0.0000000 0.0000000), wk = 0.0031949 k( 31) = ( 0.2941177 0.0000000 0.0000000), wk = 0.0031949 k( 32) = ( 0.3039216 0.0000000 0.0000000), wk = 0.0031949 k( 33) = ( 0.3137255 0.0000000 0.0000000), wk = 0.0031949 k( 34) = ( 0.3235294 0.0000000 0.0000000), wk = 0.0031949 k( 35) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0031949 k( 36) = ( 0.3431373 0.0000000 0.0000000), wk = 0.0031949 k( 37) = ( 0.3529412 0.0000000 0.0000000), wk = 0.0031949 k( 38) = ( 0.3627451 0.0000000 0.0000000), wk = 0.0031949 k( 39) = ( 0.3725490 0.0000000 0.0000000), wk = 0.0031949 k( 40) = ( 0.3823529 0.0000000 0.0000000), wk = 0.0031949 k( 41) = ( 0.3921569 -0.0000000 -0.0000000), wk = 0.0031949 k( 42) = ( 0.4019608 0.0000000 0.0000000), wk = 0.0031949 k( 43) = ( 0.4117647 -0.0000000 -0.0000000), wk = 0.0031949 k( 44) = ( 0.4215686 0.0000000 0.0000000), wk = 0.0031949 k( 45) = ( 0.4313726 -0.0000000 -0.0000000), wk = 0.0031949 k( 46) = ( 0.4411765 0.0000000 0.0000000), wk = 0.0031949 k( 47) = ( 0.4509804 -0.0000000 -0.0000000), wk = 0.0031949 k( 48) = ( 0.4607843 0.0000000 0.0000000), wk = 0.0031949 k( 49) = ( 0.4705882 -0.0000000 -0.0000000), wk = 0.0031949 k( 50) = ( 0.4803922 0.0000000 0.0000000), wk = 0.0031949 k( 51) = ( 0.4901961 -0.0000000 -0.0000000), wk = 0.0031949 k( 52) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031949 k( 53) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031949 k( 54) = ( 0.5000000 0.0057283 -0.0057283), wk = 0.0031949 k( 55) = ( 0.5000000 0.0114567 -0.0114567), wk = 0.0031949 k( 56) = ( 0.5000000 0.0171851 -0.0171851), wk = 0.0031949 k( 57) = ( 0.5000000 0.0229134 -0.0229134), wk = 0.0031949 k( 58) = ( 0.5000000 0.0286418 -0.0286418), wk = 0.0031949 k( 59) = ( 0.5000000 0.0343701 -0.0343701), wk = 0.0031949 k( 60) = ( 0.5000000 0.0400985 -0.0400985), wk = 0.0031949 k( 61) = ( 0.5000000 0.0458268 -0.0458268), wk = 0.0031949 k( 62) = ( 0.5000000 0.0515552 -0.0515552), wk = 0.0031949 k( 63) = ( 0.5000000 0.0572835 -0.0572835), wk = 0.0031949 k( 64) = ( 0.5000000 0.0630119 -0.0630119), wk = 0.0031949 k( 65) = ( 0.5000000 0.0687402 -0.0687402), wk = 0.0031949 k( 66) = ( 0.5000000 0.0744686 -0.0744686), wk = 0.0031949 k( 67) = ( 0.5000000 0.0801969 -0.0801969), wk = 0.0031949 k( 68) = ( 0.5000000 0.0859253 -0.0859253), wk = 0.0031949 k( 69) = ( 0.5000000 0.0916536 -0.0916536), wk = 0.0031949 k( 70) = ( 0.5000000 0.0973820 -0.0973820), wk = 0.0031949 k( 71) = ( 0.5000000 0.1031104 -0.1031104), wk = 0.0031949 k( 72) = ( 0.5000000 0.1088387 -0.1088387), wk = 0.0031949 k( 73) = ( 0.5000000 0.1145671 -0.1145671), wk = 0.0031949 k( 74) = ( 0.5000000 0.1202954 -0.1202954), wk = 0.0031949 k( 75) = ( 0.5000000 0.1260238 -0.1260238), wk = 0.0031949 k( 76) = ( 0.5000000 0.1317521 -0.1317521), wk = 0.0031949 k( 77) = ( 0.5000000 0.1374805 -0.1374805), wk = 0.0031949 k( 78) = ( 0.5000000 0.1432088 -0.1432088), wk = 0.0031949 k( 79) = ( 0.5000000 0.1489372 -0.1489372), wk = 0.0031949 k( 80) = ( 0.5000000 0.1546655 -0.1546655), wk = 0.0031949 k( 81) = ( 0.5000000 0.1603939 -0.1603939), wk = 0.0031949 k( 82) = ( 0.5000000 0.1661222 -0.1661222), wk = 0.0031949 k( 83) = ( 0.5000000 0.1718506 -0.1718506), wk = 0.0031949 k( 84) = ( 0.8281494 0.5000000 0.1718506), wk = 0.0031949 k( 85) = ( 0.8223924 0.5000000 0.1776076), wk = 0.0031949 k( 86) = ( 0.8166354 0.5000000 0.1833646), wk = 0.0031949 k( 87) = ( 0.8108784 0.5000000 0.1891216), wk = 0.0031949 k( 88) = ( 0.8051214 0.5000000 0.1948786), wk = 0.0031949 k( 89) = ( 0.7993644 0.5000000 0.2006356), wk = 0.0031949 k( 90) = ( 0.7936074 0.5000000 0.2063926), wk = 0.0031949 k( 91) = ( 0.7878504 0.5000000 0.2121496), wk = 0.0031949 k( 92) = ( 0.7820934 0.5000000 0.2179066), wk = 0.0031949 k( 93) = ( 0.7763364 0.5000000 0.2236636), wk = 0.0031949 k( 94) = ( 0.7705793 0.5000000 0.2294207), wk = 0.0031949 k( 95) = ( 0.7648223 0.5000000 0.2351777), wk = 0.0031949 k( 96) = ( 0.7590653 0.5000000 0.2409347), wk = 0.0031949 k( 97) = ( 0.7533083 0.5000000 0.2466917), wk = 0.0031949 k( 98) = ( 0.7475513 0.5000000 0.2524487), wk = 0.0031949 k( 99) = ( 0.7417943 0.5000000 0.2582057), wk = 0.0031949 k( 100) = ( 0.7360373 0.5000000 0.2639627), wk = 0.0031949 k( 101) = ( 0.7302803 0.5000000 0.2697197), wk = 0.0031949 k( 102) = ( 0.7245233 0.5000000 0.2754767), wk = 0.0031949 k( 103) = ( 0.7187663 0.5000000 0.2812337), wk = 0.0031949 k( 104) = ( 0.7130093 0.5000000 0.2869907), wk = 0.0031949 k( 105) = ( 0.7072523 0.5000000 0.2927477), wk = 0.0031949 k( 106) = ( 0.7014953 0.5000000 0.2985047), wk = 0.0031949 k( 107) = ( 0.6957383 0.5000000 0.3042618), wk = 0.0031949 k( 108) = ( 0.6899812 0.5000000 0.3100188), wk = 0.0031949 k( 109) = ( 0.6842242 0.5000000 0.3157758), wk = 0.0031949 k( 110) = ( 0.6784672 0.5000000 0.3215328), wk = 0.0031949 k( 111) = ( 0.6727102 0.5000000 0.3272898), wk = 0.0031949 k( 112) = ( 0.6669532 0.5000000 0.3330468), wk = 0.0031949 k( 113) = ( 0.6611962 0.5000000 0.3388038), wk = 0.0031949 k( 114) = ( 0.6554392 0.5000000 0.3445608), wk = 0.0031949 k( 115) = ( 0.6496822 0.5000000 0.3503178), wk = 0.0031949 k( 116) = ( 0.6439252 0.5000000 0.3560748), wk = 0.0031949 k( 117) = ( 0.6381682 0.5000000 0.3618318), wk = 0.0031949 k( 118) = ( 0.6324112 0.5000000 0.3675888), wk = 0.0031949 k( 119) = ( 0.6266542 0.5000000 0.3733458), wk = 0.0031949 k( 120) = ( 0.6208972 0.5000000 0.3791029), wk = 0.0031949 k( 121) = ( 0.6151401 0.5000000 0.3848599), wk = 0.0031949 k( 122) = ( 0.6093831 0.5000000 0.3906169), wk = 0.0031949 k( 123) = ( 0.6036261 0.5000000 0.3963739), wk = 0.0031949 k( 124) = ( 0.5978691 0.5000000 0.4021309), wk = 0.0031949 k( 125) = ( 0.5921121 0.5000000 0.4078879), wk = 0.0031949 k( 126) = ( 0.5863551 0.5000000 0.4136449), wk = 0.0031949 k( 127) = ( 0.5805981 0.5000000 0.4194019), wk = 0.0031949 k( 128) = ( 0.5748411 0.5000000 0.4251589), wk = 0.0031949 k( 129) = ( 0.5690841 0.5000000 0.4309159), wk = 0.0031949 k( 130) = ( 0.5633271 0.5000000 0.4366729), wk = 0.0031949 k( 131) = ( 0.5575701 0.5000000 0.4424299), wk = 0.0031949 k( 132) = ( 0.5518131 0.5000000 0.4481869), wk = 0.0031949 k( 133) = ( 0.5460561 0.5000000 0.4539439), wk = 0.0031949 k( 134) = ( 0.5402991 0.5000000 0.4597009), wk = 0.0031949 k( 135) = ( 0.5345420 0.5000000 0.4654580), wk = 0.0031949 k( 136) = ( 0.5287850 0.5000000 0.4712150), wk = 0.0031949 k( 137) = ( 0.5230280 0.5000000 0.4769720), wk = 0.0031949 k( 138) = ( 0.5172710 0.5000000 0.4827290), wk = 0.0031949 k( 139) = ( 0.5115140 0.5000000 0.4884860), wk = 0.0031949 k( 140) = ( 0.5057570 0.5000000 0.4942430), wk = 0.0031949 k( 141) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031949 k( 142) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031949 k( 143) = ( 0.4642857 0.4642857 0.4642857), wk = 0.0031949 k( 144) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0031949 k( 145) = ( 0.3928571 0.3928571 0.3928571), wk = 0.0031949 k( 146) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0031949 k( 147) = ( 0.3214286 0.3214286 0.3214286), wk = 0.0031949 k( 148) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0031949 k( 149) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031949 k( 150) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0031949 k( 151) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0031949 k( 152) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0031949 k( 153) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0031949 k( 154) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0031949 k( 155) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0031949 k( 156) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031949 k( 157) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031949 k( 158) = ( 0.0056936 0.0000000 -0.0056937), wk = 0.0031949 k( 159) = ( 0.0113873 0.0000000 -0.0113873), wk = 0.0031949 k( 160) = ( 0.0170810 0.0000000 -0.0170809), wk = 0.0031949 k( 161) = ( 0.0227746 0.0000000 -0.0227746), wk = 0.0031949 k( 162) = ( 0.0284683 0.0000000 -0.0284683), wk = 0.0031949 k( 163) = ( 0.0341619 0.0000000 -0.0341619), wk = 0.0031949 k( 164) = ( 0.0398555 0.0000000 -0.0398555), wk = 0.0031949 k( 165) = ( 0.0455492 0.0000000 -0.0455492), wk = 0.0031949 k( 166) = ( 0.0512428 0.0000000 -0.0512428), wk = 0.0031949 k( 167) = ( 0.0569365 0.0000000 -0.0569365), wk = 0.0031949 k( 168) = ( 0.0626301 0.0000000 -0.0626301), wk = 0.0031949 k( 169) = ( 0.0683238 0.0000000 -0.0683238), wk = 0.0031949 k( 170) = ( 0.0740174 0.0000000 -0.0740174), wk = 0.0031949 k( 171) = ( 0.0797111 0.0000000 -0.0797111), wk = 0.0031949 k( 172) = ( 0.0854047 0.0000000 -0.0854047), wk = 0.0031949 k( 173) = ( 0.0910984 0.0000000 -0.0910984), wk = 0.0031949 k( 174) = ( 0.0967920 -0.0000000 -0.0967920), wk = 0.0031949 k( 175) = ( 0.1024857 0.0000000 -0.1024857), wk = 0.0031949 k( 176) = ( 0.1081793 0.0000000 -0.1081793), wk = 0.0031949 k( 177) = ( 0.1138730 0.0000000 -0.1138730), wk = 0.0031949 k( 178) = ( 0.1195666 0.0000000 -0.1195666), wk = 0.0031949 k( 179) = ( 0.1252603 0.0000000 -0.1252603), wk = 0.0031949 k( 180) = ( 0.1309539 0.0000000 -0.1309539), wk = 0.0031949 k( 181) = ( 0.1366476 0.0000000 -0.1366476), wk = 0.0031949 k( 182) = ( 0.1423412 0.0000000 -0.1423412), wk = 0.0031949 k( 183) = ( 0.1480349 0.0000000 -0.1480349), wk = 0.0031949 k( 184) = ( 0.1537285 0.0000000 -0.1537285), wk = 0.0031949 k( 185) = ( 0.1594222 0.0000000 -0.1594222), wk = 0.0031949 k( 186) = ( 0.1651158 0.0000000 -0.1651158), wk = 0.0031949 k( 187) = ( 0.1708095 0.0000000 -0.1708095), wk = 0.0031949 k( 188) = ( 0.1765031 0.0000000 -0.1765031), wk = 0.0031949 k( 189) = ( 0.1821968 0.0000000 -0.1821968), wk = 0.0031949 k( 190) = ( 0.1878904 0.0000000 -0.1878904), wk = 0.0031949 k( 191) = ( 0.1935841 0.0000000 -0.1935841), wk = 0.0031949 k( 192) = ( 0.1992777 0.0000000 -0.1992777), wk = 0.0031949 k( 193) = ( 0.2049714 0.0000000 -0.2049714), wk = 0.0031949 k( 194) = ( 0.2106650 0.0000000 -0.2106650), wk = 0.0031949 k( 195) = ( 0.2163587 0.0000000 -0.2163587), wk = 0.0031949 k( 196) = ( 0.2220523 0.0000000 -0.2220523), wk = 0.0031949 k( 197) = ( 0.2277460 0.0000000 -0.2277460), wk = 0.0031949 k( 198) = ( 0.2334396 0.0000000 -0.2334396), wk = 0.0031949 k( 199) = ( 0.2391333 0.0000000 -0.2391333), wk = 0.0031949 k( 200) = ( 0.2448269 0.0000000 -0.2448269), wk = 0.0031949 k( 201) = ( 0.2505206 0.0000000 -0.2505206), wk = 0.0031949 k( 202) = ( 0.2562142 0.0000000 -0.2562142), wk = 0.0031949 k( 203) = ( 0.2619078 -0.0000000 -0.2619079), wk = 0.0031949 k( 204) = ( 0.2676015 0.0000000 -0.2676015), wk = 0.0031949 k( 205) = ( 0.2732951 0.0000000 -0.2732952), wk = 0.0031949 k( 206) = ( 0.2789888 0.0000000 -0.2789888), wk = 0.0031949 k( 207) = ( 0.2846824 0.0000000 -0.2846824), wk = 0.0031949 k( 208) = ( 0.2903761 0.0000000 -0.2903761), wk = 0.0031949 k( 209) = ( 0.2960698 0.0000000 -0.2960698), wk = 0.0031949 k( 210) = ( 0.3017634 0.0000000 -0.3017634), wk = 0.0031949 k( 211) = ( 0.3074571 0.0000000 -0.3074571), wk = 0.0031949 k( 212) = ( 0.3131507 0.0000000 -0.3131507), wk = 0.0031949 k( 213) = ( 0.3188443 0.0000000 -0.3188443), wk = 0.0031949 k( 214) = ( 0.3245380 0.0000000 -0.3245380), wk = 0.0031949 k( 215) = ( 0.3302316 0.0000000 -0.3302316), wk = 0.0031949 k( 216) = ( 0.3359253 0.0000000 -0.3359253), wk = 0.0031949 k( 217) = ( 0.6640747 0.3359253 -0.0000000), wk = 0.0031949 k( 218) = ( 0.6584170 0.3415830 0.0000000), wk = 0.0031949 k( 219) = ( 0.6527592 0.3472408 0.0000000), wk = 0.0031949 k( 220) = ( 0.6471015 0.3528985 0.0000000), wk = 0.0031949 k( 221) = ( 0.6414437 0.3585563 -0.0000000), wk = 0.0031949 k( 222) = ( 0.6357860 0.3642140 0.0000000), wk = 0.0031949 k( 223) = ( 0.6301282 0.3698718 0.0000000), wk = 0.0031949 k( 224) = ( 0.6244705 0.3755295 0.0000000), wk = 0.0031949 k( 225) = ( 0.6188127 0.3811873 0.0000000), wk = 0.0031949 k( 226) = ( 0.6131550 0.3868450 -0.0000000), wk = 0.0031949 k( 227) = ( 0.6074972 0.3925028 -0.0000000), wk = 0.0031949 k( 228) = ( 0.6018395 0.3981605 0.0000000), wk = 0.0031949 k( 229) = ( 0.5961817 0.4038183 0.0000000), wk = 0.0031949 k( 230) = ( 0.5905240 0.4094760 0.0000000), wk = 0.0031949 k( 231) = ( 0.5848662 0.4151338 0.0000000), wk = 0.0031949 k( 232) = ( 0.5792085 0.4207915 -0.0000000), wk = 0.0031949 k( 233) = ( 0.5735507 0.4264493 0.0000000), wk = 0.0031949 k( 234) = ( 0.5678930 0.4321070 0.0000000), wk = 0.0031949 k( 235) = ( 0.5622352 0.4377648 0.0000000), wk = 0.0031949 k( 236) = ( 0.5565775 0.4434225 -0.0000000), wk = 0.0031949 k( 237) = ( 0.5509197 0.4490803 0.0000000), wk = 0.0031949 k( 238) = ( 0.5452620 0.4547380 0.0000000), wk = 0.0031949 k( 239) = ( 0.5396042 0.4603958 -0.0000000), wk = 0.0031949 k( 240) = ( 0.5339465 0.4660535 0.0000000), wk = 0.0031949 k( 241) = ( 0.5282887 0.4717113 0.0000000), wk = 0.0031949 k( 242) = ( 0.5226310 0.4773690 0.0000000), wk = 0.0031949 k( 243) = ( 0.5169733 0.4830268 0.0000000), wk = 0.0031949 k( 244) = ( 0.5113155 0.4886845 -0.0000000), wk = 0.0031949 k( 245) = ( 0.5056578 0.4943422 0.0000000), wk = 0.0031949 k( 246) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031949 k( 247) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031949 k( 248) = ( 0.5328149 0.5328149 0.0343701), wk = 0.0031949 k( 249) = ( 0.5656299 0.5656299 0.0687402), wk = 0.0031949 k( 250) = ( 0.5984448 0.5984448 0.1031103), wk = 0.0031949 k( 251) = ( 0.6312598 0.6312598 0.1374805), wk = 0.0031949 k( 252) = ( 0.6640747 0.6640747 0.1718506), wk = 0.0031949 k( 253) = ( 0.6640747 0.6640747 0.1718506), wk = 0.0031949 k( 254) = ( 0.6607932 0.6607932 0.1784136), wk = 0.0031949 k( 255) = ( 0.6575117 0.6575117 0.1849766), wk = 0.0031949 k( 256) = ( 0.6542302 0.6542302 0.1915395), wk = 0.0031949 k( 257) = ( 0.6509487 0.6509487 0.1981025), wk = 0.0031949 k( 258) = ( 0.6476672 0.6476672 0.2046655), wk = 0.0031949 k( 259) = ( 0.6443857 0.6443857 0.2112285), wk = 0.0031949 k( 260) = ( 0.6411043 0.6411043 0.2177915), wk = 0.0031949 k( 261) = ( 0.6378227 0.6378227 0.2243545), wk = 0.0031949 k( 262) = ( 0.6345413 0.6345413 0.2309175), wk = 0.0031949 k( 263) = ( 0.6312598 0.6312598 0.2374805), wk = 0.0031949 k( 264) = ( 0.6279783 0.6279783 0.2440435), wk = 0.0031949 k( 265) = ( 0.6246968 0.6246968 0.2506064), wk = 0.0031949 k( 266) = ( 0.6214153 0.6214153 0.2571694), wk = 0.0031949 k( 267) = ( 0.6181338 0.6181338 0.2637324), wk = 0.0031949 k( 268) = ( 0.6148523 0.6148523 0.2702954), wk = 0.0031949 k( 269) = ( 0.6115708 0.6115708 0.2768584), wk = 0.0031949 k( 270) = ( 0.6082893 0.6082893 0.2834214), wk = 0.0031949 k( 271) = ( 0.6050078 0.6050078 0.2899844), wk = 0.0031949 k( 272) = ( 0.6017263 0.6017263 0.2965474), wk = 0.0031949 k( 273) = ( 0.5984448 0.5984448 0.3031103), wk = 0.0031949 k( 274) = ( 0.5951633 0.5951633 0.3096733), wk = 0.0031949 k( 275) = ( 0.5918818 0.5918818 0.3162363), wk = 0.0031949 k( 276) = ( 0.5886003 0.5886003 0.3227993), wk = 0.0031949 k( 277) = ( 0.5853188 0.5853188 0.3293623), wk = 0.0031949 k( 278) = ( 0.5820374 0.5820374 0.3359253), wk = 0.0031949 k( 279) = ( 0.5787559 0.5787559 0.3424883), wk = 0.0031949 k( 280) = ( 0.5754744 0.5754744 0.3490513), wk = 0.0031949 k( 281) = ( 0.5721929 0.5721929 0.3556143), wk = 0.0031949 k( 282) = ( 0.5689114 0.5689114 0.3621772), wk = 0.0031949 k( 283) = ( 0.5656299 0.5656299 0.3687402), wk = 0.0031949 k( 284) = ( 0.5623484 0.5623484 0.3753032), wk = 0.0031949 k( 285) = ( 0.5590669 0.5590669 0.3818662), wk = 0.0031949 k( 286) = ( 0.5557854 0.5557854 0.3884292), wk = 0.0031949 k( 287) = ( 0.5525039 0.5525039 0.3949922), wk = 0.0031949 k( 288) = ( 0.5492224 0.5492224 0.4015552), wk = 0.0031949 k( 289) = ( 0.5459409 0.5459409 0.4081182), wk = 0.0031949 k( 290) = ( 0.5426594 0.5426594 0.4146811), wk = 0.0031949 k( 291) = ( 0.5393779 0.5393779 0.4212441), wk = 0.0031949 k( 292) = ( 0.5360964 0.5360964 0.4278071), wk = 0.0031949 k( 293) = ( 0.5328149 0.5328149 0.4343701), wk = 0.0031949 k( 294) = ( 0.5295334 0.5295334 0.4409331), wk = 0.0031949 k( 295) = ( 0.5262520 0.5262520 0.4474961), wk = 0.0031949 k( 296) = ( 0.5229705 0.5229705 0.4540591), wk = 0.0031949 k( 297) = ( 0.5196890 0.5196890 0.4606221), wk = 0.0031949 k( 298) = ( 0.5164075 0.5164075 0.4671851), wk = 0.0031949 k( 299) = ( 0.5131260 0.5131260 0.4737480), wk = 0.0031949 k( 300) = ( 0.5098445 0.5098445 0.4803110), wk = 0.0031949 k( 301) = ( 0.5065630 0.5065630 0.4868740), wk = 0.0031949 k( 302) = ( 0.5032815 0.5032815 0.4934370), wk = 0.0031949 k( 303) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031949 k( 304) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031949 k( 305) = ( 0.5364610 0.0373250 0.0373250), wk = 0.0031949 k( 306) = ( 0.5729221 0.0746501 0.0746501), wk = 0.0031949 k( 307) = ( 0.6093831 0.1119751 0.1119751), wk = 0.0031949 k( 308) = ( 0.6458442 0.1493001 0.1493001), wk = 0.0031949 k( 309) = ( 0.6823052 0.1866252 0.1866252), wk = 0.0031949 k( 310) = ( 0.7187663 0.2239502 0.2239502), wk = 0.0031949 k( 311) = ( 0.7552273 0.2612752 0.2612752), wk = 0.0031949 k( 312) = ( 0.7916884 0.2986003 0.2986003), wk = 0.0031949 k( 313) = ( 0.8281494 0.3359253 0.3359253), wk = 0.0031949 Dense grid: 57039 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 38827 G-vectors FFT dimensions: ( 100, 100, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 210, 46) NL pseudopotentials 0.38 Mb ( 105, 238) Each V/rho on FFT grid 0.66 Mb ( 43200) Each G-vector array 0.01 Mb ( 1190) G-vector shells 0.01 Mb ( 1070) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.59 Mb ( 210, 184) Each subspace H/S matrix 0.52 Mb ( 184, 184) Each matrix 0.33 Mb ( 238, 2, 46) The potential is recalculated from file : ./Al2FeS4.save/charge-density.dat Starting wfc are 66 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 56.6 secs Computing kpt #: 2 total cpu time spent up to now is 63.5 secs Computing kpt #: 3 total cpu time spent up to now is 70.6 secs Computing kpt #: 4 total cpu time spent up to now is 77.4 secs Computing kpt #: 5 total cpu time spent up to now is 84.2 secs Computing kpt #: 6 total cpu time spent up to now is 90.9 secs Computing kpt #: 7 total cpu time spent up to now is 97.6 secs Computing kpt #: 8 total cpu time spent up to now is 104.4 secs Computing kpt #: 9 total cpu time spent up to now is 111.1 secs Computing kpt #: 10 total cpu time spent up to now is 117.9 secs Computing kpt #: 11 total cpu time spent up to now is 124.8 secs Computing kpt #: 12 total cpu time spent up to now is 131.7 secs Computing kpt #: 13 total cpu time spent up to now is 138.7 secs Computing kpt #: 14 total cpu time spent up to now is 145.8 secs Computing kpt #: 15 total cpu time spent up to now is 153.1 secs Computing kpt #: 16 total cpu time spent up to now is 160.3 secs Computing kpt #: 17 total cpu time spent up to now is 167.7 secs Computing kpt #: 18 total cpu time spent up to now is 175.0 secs Computing kpt #: 19 total cpu time spent up to now is 182.4 secs Computing kpt #: 20 total cpu time spent up to now is 189.7 secs Computing kpt #: 21 total cpu time spent up to now is 197.3 secs Computing kpt #: 22 total cpu time spent up to now is 207.4 secs Computing kpt #: 23 total cpu time spent up to now is 214.6 secs Computing kpt #: 24 total cpu time spent up to now is 221.8 secs Computing kpt #: 25 total cpu time spent up to now is 229.1 secs Computing kpt #: 26 total cpu time spent up to now is 236.3 secs Computing kpt #: 27 total cpu time spent up to now is 243.6 secs Computing kpt #: 28 total cpu time spent up to now is 251.0 secs Computing kpt #: 29 total cpu time spent up to now is 258.2 secs Computing kpt #: 30 total cpu time spent up to now is 265.6 secs Computing kpt #: 31 total cpu time spent up to now is 272.7 secs Computing kpt #: 32 total cpu time spent up to now is 279.9 secs Computing kpt #: 33 total cpu time spent up to now is 287.0 secs Computing kpt #: 34 total cpu time spent up to now is 294.2 secs Computing kpt #: 35 total cpu time spent up to now is 301.4 secs Computing kpt #: 36 total cpu time spent up to now is 308.6 secs Computing kpt #: 37 total cpu time spent up to now is 315.8 secs Computing kpt #: 38 total cpu time spent up to now is 323.0 secs Computing kpt #: 39 total cpu time spent up to now is 330.2 secs Computing kpt #: 40 total cpu time spent up to now is 337.7 secs Computing kpt #: 41 total cpu time spent up to now is 344.9 secs Computing kpt #: 42 total cpu time spent up to now is 352.2 secs Computing kpt #: 43 total cpu time spent up to now is 359.2 secs Computing kpt #: 44 total cpu time spent up to now is 366.5 secs Computing kpt #: 45 total cpu time spent up to now is 373.6 secs Computing kpt #: 46 total cpu time spent up to now is 380.9 secs Computing kpt #: 47 total cpu time spent up to now is 391.0 secs Computing kpt #: 48 total cpu time spent up to now is 398.3 secs Computing kpt #: 49 total cpu time spent up to now is 405.8 secs Computing kpt #: 50 total cpu time spent up to now is 413.1 secs Computing kpt #: 51 total cpu time spent up to now is 420.4 secs Computing kpt #: 52 total cpu time spent up to now is 427.6 secs Computing kpt #: 53 total cpu time spent up to now is 434.9 secs Computing kpt #: 54 total cpu time spent up to now is 442.2 secs Computing kpt #: 55 total cpu time spent up to now is 449.5 secs Computing kpt #: 56 total cpu time spent up to now is 457.4 secs Computing kpt #: 57 total cpu time spent up to now is 464.7 secs Computing kpt #: 58 total cpu time spent up to now is 471.9 secs Computing kpt #: 59 total cpu time spent up to now is 479.1 secs Computing kpt #: 60 total cpu time spent up to now is 486.2 secs Computing kpt #: 61 total cpu time spent up to now is 493.5 secs Computing kpt #: 62 total cpu time spent up to now is 503.4 secs Computing kpt #: 63 total cpu time spent up to now is 511.1 secs Computing kpt #: 64 total cpu time spent up to now is 518.6 secs Computing kpt #: 65 total cpu time spent up to now is 526.1 secs Computing kpt #: 66 total cpu time spent up to now is 533.6 secs Computing kpt #: 67 total cpu time spent up to now is 541.2 secs Computing kpt #: 68 total cpu time spent up to now is 548.8 secs Computing kpt #: 69 total cpu time spent up to now is 556.4 secs Computing kpt #: 70 total cpu time spent up to now is 564.2 secs Computing kpt #: 71 total cpu time spent up to now is 572.7 secs Computing kpt #: 72 total cpu time spent up to now is 581.2 secs Computing kpt #: 73 total cpu time spent up to now is 589.6 secs Computing kpt #: 74 total cpu time spent up to now is 598.0 secs Computing kpt #: 75 total cpu time spent up to now is 606.6 secs Computing kpt #: 76 total cpu time spent up to now is 614.2 secs Computing kpt #: 77 total cpu time spent up to now is 621.8 secs Computing kpt #: 78 total cpu time spent up to now is 629.2 secs Computing kpt #: 79 total cpu time spent up to now is 637.0 secs Computing kpt #: 80 total cpu time spent up to now is 644.6 secs Computing kpt #: 81 total cpu time spent up to now is 652.2 secs Computing kpt #: 82 total cpu time spent up to now is 659.8 secs Computing kpt #: 83 total cpu time spent up to now is 667.4 secs Computing kpt #: 84 total cpu time spent up to now is 675.1 secs Computing kpt #: 85 total cpu time spent up to now is 682.6 secs Computing kpt #: 86 total cpu time spent up to now is 690.2 secs Computing kpt #: 87 total cpu time spent up to now is 697.8 secs Computing kpt #: 88 total cpu time spent up to now is 705.4 secs Computing kpt #: 89 total cpu time spent up to now is 713.0 secs Computing kpt #: 90 total cpu time spent up to now is 720.6 secs Computing kpt #: 91 total cpu time spent up to now is 728.9 secs Computing kpt #: 92 total cpu time spent up to now is 737.3 secs Computing kpt #: 93 total cpu time spent up to now is 745.7 secs Computing kpt #: 94 total cpu time spent up to now is 754.1 secs Computing kpt #: 95 total cpu time spent up to now is 762.5 secs Computing kpt #: 96 total cpu time spent up to now is 771.0 secs Computing kpt #: 97 total cpu time spent up to now is 779.5 secs Computing kpt #: 98 total cpu time spent up to now is 788.0 secs Computing kpt #: 99 total cpu time spent up to now is 796.5 secs Computing kpt #: 100 total cpu time spent up to now is 808.0 secs Computing kpt #: 101 total cpu time spent up to now is 816.4 secs Computing kpt #: 102 total cpu time spent up to now is 824.9 secs Computing kpt #: 103 total cpu time spent up to now is 833.4 secs Computing kpt #: 104 total cpu time spent up to now is 841.8 secs Computing kpt #: 105 total cpu time spent up to now is 850.5 secs Computing kpt #: 106 total cpu time spent up to now is 859.0 secs Computing kpt #: 107 total cpu time spent up to now is 867.6 secs Computing kpt #: 108 total cpu time spent up to now is 876.2 secs Computing kpt #: 109 total cpu time spent up to now is 884.7 secs Computing kpt #: 110 total cpu time spent up to now is 893.3 secs Computing kpt #: 111 total cpu time spent up to now is 901.7 secs Computing kpt #: 112 total cpu time spent up to now is 909.5 secs Computing kpt #: 113 total cpu time spent up to now is 917.9 secs Computing kpt #: 114 total cpu time spent up to now is 925.6 secs Computing kpt #: 115 total cpu time spent up to now is 933.8 secs Computing kpt #: 116 total cpu time spent up to now is 942.2 secs Computing kpt #: 117 total cpu time spent up to now is 950.7 secs Computing kpt #: 118 total cpu time spent up to now is 959.2 secs Computing kpt #: 119 total cpu time spent up to now is 968.0 secs Computing kpt #: 120 total cpu time spent up to now is 976.7 secs Computing kpt #: 121 total cpu time spent up to now is 985.7 secs Computing kpt #: 122 total cpu time spent up to now is 994.3 secs Computing kpt #: 123 total cpu time spent up to now is 1001.9 secs Computing kpt #: 124 total cpu time spent up to now is 1009.3 secs Computing kpt #: 125 total cpu time spent up to now is 1016.8 secs Computing kpt #: 126 total cpu time spent up to now is 1024.0 secs Computing kpt #: 127 total cpu time spent up to now is 1031.4 secs Computing kpt #: 128 total cpu time spent up to now is 1038.5 secs Computing kpt #: 129 total cpu time spent up to now is 1045.7 secs Computing kpt #: 130 total cpu time spent up to now is 1052.9 secs Computing kpt #: 131 total cpu time spent up to now is 1060.1 secs Computing kpt #: 132 total cpu time spent up to now is 1067.1 secs Computing kpt #: 133 total cpu time spent up to now is 1074.0 secs Computing kpt #: 134 total cpu time spent up to now is 1081.1 secs Computing kpt #: 135 total cpu time spent up to now is 1088.0 secs Computing kpt #: 136 total cpu time spent up to now is 1095.0 secs Computing kpt #: 137 total cpu time spent up to now is 1105.0 secs Computing kpt #: 138 total cpu time spent up to now is 1111.9 secs Computing kpt #: 139 total cpu time spent up to now is 1118.9 secs Computing kpt #: 140 total cpu time spent up to now is 1125.8 secs Computing kpt #: 141 total cpu time spent up to now is 1132.7 secs Computing kpt #: 142 total cpu time spent up to now is 1139.6 secs Computing kpt #: 143 total cpu time spent up to now is 1146.5 secs Computing kpt #: 144 total cpu time spent up to now is 1153.3 secs Computing kpt #: 145 total cpu time spent up to now is 1160.2 secs Computing kpt #: 146 total cpu time spent up to now is 1167.1 secs Computing kpt #: 147 total cpu time spent up to now is 1173.9 secs Computing kpt #: 148 total cpu time spent up to now is 1180.7 secs Computing kpt #: 149 total cpu time spent up to now is 1187.4 secs Computing kpt #: 150 total cpu time spent up to now is 1194.2 secs Computing kpt #: 151 total cpu time spent up to now is 1200.9 secs Computing kpt #: 152 total cpu time spent up to now is 1207.7 secs Computing kpt #: 153 total cpu time spent up to now is 1214.4 secs Computing kpt #: 154 total cpu time spent up to now is 1221.1 secs Computing kpt #: 155 total cpu time spent up to now is 1227.8 secs Computing kpt #: 156 total cpu time spent up to now is 1234.8 secs Computing kpt #: 157 total cpu time spent up to now is 1241.5 secs Computing kpt #: 158 total cpu time spent up to now is 1248.2 secs Computing kpt #: 159 total cpu time spent up to now is 1255.0 secs Computing kpt #: 160 total cpu time spent up to now is 1261.7 secs Computing kpt #: 161 total cpu time spent up to now is 1268.4 secs Computing kpt #: 162 total cpu time spent up to now is 1275.3 secs Computing kpt #: 163 total cpu time spent up to now is 1282.0 secs Computing kpt #: 164 total cpu time spent up to now is 1288.7 secs Computing kpt #: 165 total cpu time spent up to now is 1295.5 secs Computing kpt #: 166 total cpu time spent up to now is 1302.3 secs Computing kpt #: 167 total cpu time spent up to now is 1309.1 secs Computing kpt #: 168 total cpu time spent up to now is 1315.9 secs Computing kpt #: 169 total cpu time spent up to now is 1322.8 secs Computing kpt #: 170 total cpu time spent up to now is 1329.8 secs Computing kpt #: 171 total cpu time spent up to now is 1336.9 secs Computing kpt #: 172 total cpu time spent up to now is 1344.0 secs Computing kpt #: 173 total cpu time spent up to now is 1351.2 secs Computing kpt #: 174 total cpu time spent up to now is 1358.5 secs Computing kpt #: 175 total cpu time spent up to now is 1365.9 secs Computing kpt #: 176 total cpu time spent up to now is 1373.4 secs Computing kpt #: 177 total cpu time spent up to now is 1381.1 secs Computing kpt #: 178 total cpu time spent up to now is 1389.7 secs Computing kpt #: 179 total cpu time spent up to now is 1400.3 secs Computing kpt #: 180 total cpu time spent up to now is 1409.9 secs Computing kpt #: 181 total cpu time spent up to now is 1418.3 secs Computing kpt #: 182 total cpu time spent up to now is 1426.9 secs Computing kpt #: 183 total cpu time spent up to now is 1435.5 secs Computing kpt #: 184 total cpu time spent up to now is 1443.7 secs Computing kpt #: 185 total cpu time spent up to now is 1452.1 secs Computing kpt #: 186 total cpu time spent up to now is 1460.6 secs Computing kpt #: 187 total cpu time spent up to now is 1469.1 secs Computing kpt #: 188 total cpu time spent up to now is 1476.6 secs Computing kpt #: 189 total cpu time spent up to now is 1485.1 secs Computing kpt #: 190 total cpu time spent up to now is 1492.8 secs Computing kpt #: 191 total cpu time spent up to now is 1501.1 secs Computing kpt #: 192 total cpu time spent up to now is 1508.8 secs Computing kpt #: 193 total cpu time spent up to now is 1516.4 secs Computing kpt #: 194 total cpu time spent up to now is 1524.7 secs Computing kpt #: 195 total cpu time spent up to now is 1533.2 secs Computing kpt #: 196 total cpu time spent up to now is 1541.6 secs Computing kpt #: 197 total cpu time spent up to now is 1549.9 secs Computing kpt #: 198 total cpu time spent up to now is 1558.5 secs Computing kpt #: 199 total cpu time spent up to now is 1566.8 secs Computing kpt #: 200 total cpu time spent up to now is 1575.3 secs Computing kpt #: 201 total cpu time spent up to now is 1583.7 secs Computing kpt #: 202 total cpu time spent up to now is 1592.1 secs Computing kpt #: 203 total cpu time spent up to now is 1600.6 secs Computing kpt #: 204 total cpu time spent up to now is 1609.1 secs Computing kpt #: 205 total cpu time spent up to now is 1617.6 secs Computing kpt #: 206 total cpu time spent up to now is 1625.9 secs Computing kpt #: 207 total cpu time spent up to now is 1634.3 secs Computing kpt #: 208 total cpu time spent up to now is 1642.6 secs Computing kpt #: 209 total cpu time spent up to now is 1650.2 secs Computing kpt #: 210 total cpu time spent up to now is 1657.8 secs Computing kpt #: 211 total cpu time spent up to now is 1665.3 secs Computing kpt #: 212 total cpu time spent up to now is 1672.8 secs Computing kpt #: 213 total cpu time spent up to now is 1680.3 secs Computing kpt #: 214 total cpu time spent up to now is 1687.7 secs Computing kpt #: 215 total cpu time spent up to now is 1695.1 secs Computing kpt #: 216 total cpu time spent up to now is 1703.9 secs Computing kpt #: 217 total cpu time spent up to now is 1713.5 secs Computing kpt #: 218 total cpu time spent up to now is 1721.0 secs Computing kpt #: 219 total cpu time spent up to now is 1728.4 secs Computing kpt #: 220 total cpu time spent up to now is 1736.2 secs Computing kpt #: 221 total cpu time spent up to now is 1743.7 secs Computing kpt #: 222 total cpu time spent up to now is 1752.0 secs Computing kpt #: 223 total cpu time spent up to now is 1760.3 secs Computing kpt #: 224 total cpu time spent up to now is 1768.6 secs Computing kpt #: 225 total cpu time spent up to now is 1776.1 secs Computing kpt #: 226 total cpu time spent up to now is 1783.7 secs Computing kpt #: 227 total cpu time spent up to now is 1791.3 secs Computing kpt #: 228 total cpu time spent up to now is 1799.2 secs Computing kpt #: 229 total cpu time spent up to now is 1807.0 secs Computing kpt #: 230 total cpu time spent up to now is 1814.7 secs Computing kpt #: 231 total cpu time spent up to now is 1822.6 secs Computing kpt #: 232 total cpu time spent up to now is 1830.4 secs Computing kpt #: 233 total cpu time spent up to now is 1838.3 secs Computing kpt #: 234 total cpu time spent up to now is 1846.1 secs Computing kpt #: 235 total cpu time spent up to now is 1853.8 secs Computing kpt #: 236 total cpu time spent up to now is 1861.6 secs Computing kpt #: 237 total cpu time spent up to now is 1869.2 secs Computing kpt #: 238 total cpu time spent up to now is 1876.9 secs Computing kpt #: 239 total cpu time spent up to now is 1884.5 secs Computing kpt #: 240 total cpu time spent up to now is 1892.1 secs Computing kpt #: 241 total cpu time spent up to now is 1899.5 secs Computing kpt #: 242 total cpu time spent up to now is 1907.1 secs Computing kpt #: 243 total cpu time spent up to now is 1914.6 secs Computing kpt #: 244 total cpu time spent up to now is 1922.0 secs Computing kpt #: 245 total cpu time spent up to now is 1929.5 secs Computing kpt #: 246 total cpu time spent up to now is 1937.0 secs Computing kpt #: 247 total cpu time spent up to now is 1944.5 secs Computing kpt #: 248 total cpu time spent up to now is 1951.9 secs Computing kpt #: 249 total cpu time spent up to now is 1959.4 secs Computing kpt #: 250 total cpu time spent up to now is 1966.8 secs Computing kpt #: 251 total cpu time spent up to now is 1974.3 secs Computing kpt #: 252 total cpu time spent up to now is 1981.8 secs Computing kpt #: 253 total cpu time spent up to now is 1989.2 secs Computing kpt #: 254 total cpu time spent up to now is 1996.9 secs Computing kpt #: 255 total cpu time spent up to now is 2007.0 secs Computing kpt #: 256 total cpu time spent up to now is 2014.5 secs Computing kpt #: 257 total cpu time spent up to now is 2022.9 secs Computing kpt #: 258 total cpu time spent up to now is 2030.6 secs Computing kpt #: 259 total cpu time spent up to now is 2038.0 secs Computing kpt #: 260 total cpu time spent up to now is 2045.4 secs Computing kpt #: 261 total cpu time spent up to now is 2052.9 secs Computing kpt #: 262 total cpu time spent up to now is 2060.3 secs Computing kpt #: 263 total cpu time spent up to now is 2067.6 secs Computing kpt #: 264 total cpu time spent up to now is 2075.0 secs Computing kpt #: 265 total cpu time spent up to now is 2082.3 secs Computing kpt #: 266 total cpu time spent up to now is 2090.0 secs Computing kpt #: 267 total cpu time spent up to now is 2097.3 secs Computing kpt #: 268 total cpu time spent up to now is 2104.5 secs Computing kpt #: 269 total cpu time spent up to now is 2111.8 secs Computing kpt #: 270 total cpu time spent up to now is 2118.9 secs Computing kpt #: 271 total cpu time spent up to now is 2125.9 secs Computing kpt #: 272 total cpu time spent up to now is 2133.1 secs Computing kpt #: 273 total cpu time spent up to now is 2140.4 secs Computing kpt #: 274 total cpu time spent up to now is 2147.5 secs Computing kpt #: 275 total cpu time spent up to now is 2154.5 secs Computing kpt #: 276 total cpu time spent up to now is 2161.5 secs Computing kpt #: 277 total cpu time spent up to now is 2168.6 secs Computing kpt #: 278 total cpu time spent up to now is 2175.7 secs Computing kpt #: 279 total cpu time spent up to now is 2182.8 secs Computing kpt #: 280 total cpu time spent up to now is 2190.0 secs Computing kpt #: 281 total cpu time spent up to now is 2197.2 secs Computing kpt #: 282 total cpu time spent up to now is 2204.4 secs Computing kpt #: 283 total cpu time spent up to now is 2211.6 secs Computing kpt #: 284 total cpu time spent up to now is 2218.9 secs Computing kpt #: 285 total cpu time spent up to now is 2226.1 secs Computing kpt #: 286 total cpu time spent up to now is 2233.3 secs Computing kpt #: 287 total cpu time spent up to now is 2240.5 secs Computing kpt #: 288 total cpu time spent up to now is 2247.7 secs Computing kpt #: 289 total cpu time spent up to now is 2254.9 secs Computing kpt #: 290 total cpu time spent up to now is 2261.9 secs Computing kpt #: 291 total cpu time spent up to now is 2268.9 secs Computing kpt #: 292 total cpu time spent up to now is 2275.8 secs Computing kpt #: 293 total cpu time spent up to now is 2282.9 secs Computing kpt #: 294 total cpu time spent up to now is 2289.7 secs Computing kpt #: 295 total cpu time spent up to now is 2297.2 secs Computing kpt #: 296 total cpu time spent up to now is 2304.7 secs Computing kpt #: 297 total cpu time spent up to now is 2311.5 secs Computing kpt #: 298 total cpu time spent up to now is 2318.3 secs Computing kpt #: 299 total cpu time spent up to now is 2325.1 secs Computing kpt #: 300 total cpu time spent up to now is 2331.8 secs Computing kpt #: 301 total cpu time spent up to now is 2338.6 secs Computing kpt #: 302 total cpu time spent up to now is 2345.4 secs Computing kpt #: 303 total cpu time spent up to now is 2352.2 secs Computing kpt #: 304 total cpu time spent up to now is 2359.2 secs Computing kpt #: 305 total cpu time spent up to now is 2366.4 secs Computing kpt #: 306 total cpu time spent up to now is 2373.6 secs Computing kpt #: 307 total cpu time spent up to now is 2380.9 secs Computing kpt #: 308 total cpu time spent up to now is 2388.4 secs Computing kpt #: 309 total cpu time spent up to now is 2395.9 secs Computing kpt #: 310 total cpu time spent up to now is 2403.4 secs Computing kpt #: 311 total cpu time spent up to now is 2411.0 secs Computing kpt #: 312 total cpu time spent up to now is 2418.4 secs Computing kpt #: 313 total cpu time spent up to now is 2425.9 secs ethr = 2.63E-11, avg # of iterations = 33.7 total cpu time spent up to now is 2426.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4891 PWs) bands (ev): -8.8919 -8.8919 -8.4946 -8.4946 -7.0541 -7.0541 -5.9939 -5.9939 -0.2339 -0.2339 1.4571 1.4571 2.1281 2.1281 2.7408 2.7408 2.7985 2.7985 3.1516 3.1516 3.2099 3.2099 3.9078 3.9078 3.9261 3.9261 4.6418 4.6418 5.8093 5.8093 5.8779 5.8779 6.6698 6.6698 6.7172 6.7172 6.7758 6.7758 7.9159 7.9159 8.1942 8.1942 8.6009 8.6009 8.6164 8.6164 k = 0.0098-0.0315-0.0185 ( 4885 PWs) bands (ev): -8.8910 -8.8910 -8.4938 -8.4938 -7.0534 -7.0534 -5.9936 -5.9935 -0.2329 -0.2329 1.4561 1.4565 2.1276 2.1285 2.7375 2.7378 2.7954 2.7954 3.1478 3.1485 3.2065 3.2066 3.9069 3.9071 3.9254 3.9254 4.6421 4.6425 5.8038 5.8042 5.8725 5.8725 6.6720 6.6721 6.7192 6.7192 6.7777 6.7777 7.9217 7.9218 8.1999 8.2003 8.5987 8.5987 8.6145 8.6145 k = 0.0196-0.0629-0.0369 ( 4880 PWs) bands (ev): -8.8885 -8.8885 -8.4914 -8.4914 -7.0512 -7.0511 -5.9926 -5.9926 -0.2301 -0.2300 1.4535 1.4543 2.1270 2.1287 2.7273 2.7279 2.7869 2.7869 3.1361 3.1377 3.1974 3.1975 3.9039 3.9044 3.9238 3.9238 4.6433 4.6440 5.7871 5.7880 5.8573 5.8575 6.6780 6.6783 6.7252 6.7252 6.7836 6.7837 7.9390 7.9393 8.2174 8.2182 8.5907 8.5908 8.6104 8.6105 k = 0.0294-0.0944-0.0554 ( 4880 PWs) bands (ev): -8.8844 -8.8844 -8.4874 -8.4874 -7.0474 -7.0474 -5.9910 -5.9909 -0.2253 -0.2252 1.4493 1.4504 2.1260 2.1287 2.7088 2.7096 2.7749 2.7751 3.1144 3.1168 3.1850 3.1854 3.8978 3.8986 3.9225 3.9226 4.6453 4.6464 5.7573 5.7588 5.8356 5.8361 6.6866 6.6871 6.7346 6.7348 6.7938 6.7938 7.9674 7.9678 8.2462 8.2474 8.5753 8.5754 8.6061 8.6062 k = 0.0392-0.1259-0.0738 ( 4886 PWs) bands (ev): -8.8786 -8.8786 -8.4818 -8.4818 -7.0422 -7.0421 -5.9888 -5.9887 -0.2186 -0.2185 1.4433 1.4448 2.1243 2.1281 2.6808 2.6816 2.7615 2.7617 3.0814 3.0845 3.1717 3.1722 3.8881 3.8890 3.9223 3.9224 4.6477 4.6492 5.7138 5.7160 5.8104 5.8111 6.6959 6.6966 6.7475 6.7479 6.8083 6.8083 8.0061 8.0068 8.2855 8.2871 8.5532 8.5534 8.6015 8.6017 k = 0.0490-0.1574-0.0923 ( 4880 PWs) bands (ev): -8.8711 -8.8711 -8.4746 -8.4746 -7.0355 -7.0354 -5.9859 -5.9858 -0.2101 -0.2099 1.4354 1.4373 2.1212 2.1264 2.6440 2.6445 2.7473 2.7475 3.0376 3.0412 3.1579 3.1585 3.8752 3.8763 3.9230 3.9231 4.6503 4.6521 5.6578 5.6605 5.7829 5.7838 6.7043 6.7052 6.7639 6.7644 6.8266 6.8266 8.0543 8.0552 8.3342 8.3361 8.5258 8.5259 8.5964 8.5966 k = 0.0588-0.1888-0.1107 ( 4876 PWs) bands (ev): -8.8621 -8.8620 -8.4658 -8.4658 -7.0273 -7.0272 -5.9824 -5.9823 -0.1997 -0.1995 1.4253 1.4276 2.1159 2.1226 2.6000 2.6003 2.7321 2.7323 2.9845 2.9886 3.1431 3.1437 3.8595 3.8607 3.9244 3.9245 4.6527 4.6548 5.5916 5.5948 5.7531 5.7541 6.7108 6.7118 6.7837 6.7842 6.8481 6.8482 8.1107 8.1118 8.3903 8.3920 8.4951 8.4953 8.5904 8.5908 k = 0.0686-0.2203-0.1292 ( 4872 PWs) bands (ev): -8.8514 -8.8513 -8.4555 -8.4554 -7.0177 -7.0175 -5.9783 -5.9782 -0.1876 -0.1873 1.4128 1.4156 2.1070 2.1157 2.5505 2.5520 2.7155 2.7156 2.9241 2.9283 3.1270 3.1275 3.8417 3.8430 3.9263 3.9263 4.6543 4.6569 5.5172 5.5209 5.7211 5.7221 6.7153 6.7164 6.8061 6.8066 6.8718 6.8718 8.1738 8.1750 8.4368 8.4387 8.4755 8.4796 8.5837 8.5841 k = 0.0784-0.2518-0.1476 ( 4874 PWs) bands (ev): -8.8391 -8.8390 -8.4436 -8.4436 -7.0066 -7.0064 -5.9737 -5.9736 -0.1737 -0.1734 1.3975 1.4007 2.0927 2.1038 2.4984 2.5018 2.6973 2.6974 2.8580 2.8623 3.1093 3.1098 3.8221 3.8234 3.9286 3.9286 4.6549 4.6580 5.4363 5.4405 5.6869 5.6880 6.7180 6.7191 6.8304 6.8309 6.8967 6.8968 8.2413 8.2422 8.4132 8.4158 8.5309 8.5353 8.5761 8.5768 k = 0.0882-0.2833-0.1661 ( 4875 PWs) bands (ev): -8.8252 -8.8251 -8.4302 -8.4302 -6.9941 -6.9940 -5.9685 -5.9683 -0.1581 -0.1578 1.3788 1.3825 2.0708 2.0846 2.4468 2.4525 2.6774 2.6775 2.7885 2.7925 3.0900 3.0904 3.8010 3.8024 3.9312 3.9312 4.6539 4.6576 5.3503 5.3551 5.6510 5.6521 6.7191 6.7202 6.8559 6.8563 6.9222 6.9224 8.3056 8.3067 8.3809 8.3856 8.5678 8.5679 8.6024 8.6075 k = 0.0980-0.3147-0.1845 ( 4877 PWs) bands (ev): -8.8097 -8.8097 -8.4153 -8.4153 -6.9803 -6.9801 -5.9628 -5.9626 -0.1409 -0.1405 1.3563 1.3604 2.0387 2.0554 2.3981 2.4068 2.6556 2.6557 2.7181 2.7215 3.0692 3.0695 3.7789 3.7803 3.9342 3.9342 4.6510 4.6553 5.2603 5.2658 5.6135 5.6146 6.7189 6.7199 6.8819 6.8823 6.9477 6.9480 8.3154 8.3176 8.4020 8.4081 8.5589 8.5592 8.6756 8.6808 k = 0.1078-0.3462-0.2030 ( 4880 PWs) bands (ev): -8.7928 -8.7927 -8.3989 -8.3989 -6.9651 -6.9649 -5.9565 -5.9563 -0.1223 -0.1218 1.3291 1.3336 1.9954 2.0146 2.3536 2.3651 2.6295 2.6304 2.6524 2.6540 3.0468 3.0471 3.7560 3.7574 3.9374 3.9375 4.6456 4.6508 5.1674 5.1738 5.5748 5.5760 6.7175 6.7184 6.9080 6.9084 6.9728 6.9732 8.2800 8.2809 8.4688 8.4738 8.5495 8.5498 8.7473 8.7527 k = 0.1176-0.3777-0.2214 ( 4877 PWs) bands (ev): -8.7743 -8.7742 -8.3811 -8.3811 -6.9485 -6.9483 -5.9498 -5.9496 -0.1022 -0.1017 1.2965 1.3014 1.9411 1.9621 2.3116 2.3256 2.5811 2.5830 2.6127 2.6133 3.0231 3.0233 3.7326 3.7341 3.9410 3.9410 4.6374 4.6437 5.0725 5.0800 5.5352 5.5363 6.7151 6.7159 6.9337 6.9341 6.9972 6.9977 8.2395 8.2400 8.5350 8.5360 8.5407 8.5441 8.8143 8.8199 k = 0.1275-0.4092-0.2399 ( 4878 PWs) bands (ev): -8.7544 -8.7543 -8.3619 -8.3619 -6.9307 -6.9305 -5.9427 -5.9424 -0.0810 -0.0804 1.2575 1.2627 1.8780 1.8997 2.2681 2.2839 2.5294 2.5300 2.5859 2.5866 2.9981 2.9983 3.7089 3.7104 3.9447 3.9448 4.6256 4.6336 4.9764 4.9856 5.4948 5.4959 6.7117 6.7125 6.9588 6.9592 7.0208 7.0214 8.1988 8.1991 8.5289 8.5297 8.5957 8.6009 8.8736 8.8794 k = 0.1373-0.4406-0.2583 ( 4880 PWs) bands (ev): -8.7330 -8.7329 -8.3414 -8.3413 -6.9116 -6.9114 -5.9351 -5.9349 -0.0588 -0.0580 1.2115 1.2168 1.8083 1.8300 2.2196 2.2360 2.4896 2.4897 2.5590 2.5600 2.9719 2.9721 3.6853 3.6868 3.9487 3.9489 4.6095 4.6199 4.8803 4.8920 5.4539 5.4551 6.7074 6.7082 6.9829 6.9834 7.0433 7.0441 8.1590 8.1593 8.5187 8.5195 8.6444 8.6497 8.9228 8.9286 k = 0.1471-0.4721-0.2768 ( 4877 PWs) bands (ev): -8.7103 -8.7101 -8.3195 -8.3194 -6.8914 -6.8911 -5.9272 -5.9269 -0.0358 -0.0349 1.1579 1.1631 1.7342 1.7552 2.1661 2.1819 2.4625 2.4626 2.5315 2.5328 2.9447 2.9449 3.6619 3.6635 3.9530 3.9531 4.5874 4.6016 4.7857 4.8012 5.4126 5.4138 6.7024 6.7031 7.0058 7.0063 7.0647 7.0656 8.1209 8.1211 8.5084 8.5092 8.6788 8.6840 8.9601 8.9657 k = 0.1569-0.5036-0.2952 ( 4874 PWs) bands (ev): -8.6862 -8.6860 -8.2963 -8.2962 -6.8699 -6.8696 -5.9190 -5.9187 -0.0124 -0.0114 1.0965 1.1012 1.6570 1.6766 2.1104 2.1251 2.4449 2.4453 2.5034 2.5053 2.9167 2.9168 3.6389 3.6405 3.9574 3.9576 4.5559 4.5759 4.6959 4.7172 5.3713 5.3724 6.6966 6.6973 7.0274 7.0279 7.0849 7.0860 8.0847 8.0850 8.4982 8.4991 8.6969 8.7020 8.9846 8.9900 k = 0.1667-0.5351-0.3137 ( 4872 PWs) bands (ev): -8.6608 -8.6606 -8.2719 -8.2718 -6.8474 -6.8471 -5.9104 -5.9101 0.0109 0.0121 1.0275 1.0315 1.5775 1.5952 2.0562 2.0693 2.4324 2.4340 2.4753 2.4782 2.8879 2.8880 3.6164 3.6180 3.9621 3.9623 4.5091 4.5337 4.6206 4.6465 5.3298 5.3310 6.6901 6.6908 7.0474 7.0479 7.1038 7.1051 8.0510 8.0513 8.4884 8.4893 8.6986 8.7035 8.9960 9.0010 k = 0.1765-0.5665-0.3321 ( 4876 PWs) bands (ev): -8.6341 -8.6340 -8.2463 -8.2462 -6.8238 -6.8235 -5.9017 -5.9014 0.0335 0.0350 0.9517 0.9548 1.4962 1.5117 2.0060 2.0173 2.4201 2.4238 2.4488 2.4539 2.8586 2.8586 3.5946 3.5963 3.9669 3.9671 4.4438 4.4647 4.5707 4.5929 5.2885 5.2897 6.6831 6.6837 7.0657 7.0663 7.1215 7.1229 8.0197 8.0202 8.4790 8.4800 8.6857 8.6904 8.9945 8.9991 k = 0.1863-0.5980-0.3506 ( 4864 PWs) bands (ev): -8.6063 -8.6062 -8.2195 -8.2195 -6.7992 -6.7988 -5.8928 -5.8924 0.0546 0.0564 0.8703 0.8722 1.4138 1.4269 1.9609 1.9706 2.4013 2.4059 2.4310 2.4370 2.8288 2.8288 3.5737 3.5754 3.9719 3.9721 4.3668 4.3819 4.5339 4.5504 5.2475 5.2487 6.6754 6.6760 7.0824 7.0830 7.1378 7.1393 7.9912 7.9918 8.4701 8.4712 8.6609 8.6655 8.9807 8.9850 k = 0.1961-0.6295-0.3690 ( 4861 PWs) bands (ev): -8.5774 -8.5772 -8.1918 -8.1917 -6.7737 -6.7733 -5.8837 -5.8833 0.0728 0.0752 0.7848 0.7853 1.3314 1.3422 1.9214 1.9296 2.3755 2.3787 2.4221 2.4268 2.7986 2.7986 3.5538 3.5554 3.9770 3.9773 4.2860 4.2973 4.4990 4.5116 5.2067 5.2079 6.6672 6.6677 7.0973 7.0978 7.1526 7.1543 7.9654 7.9662 8.4620 8.4631 8.6271 8.6315 8.9562 8.9602 k = 0.2059-0.6609-0.3875 ( 4859 PWs) bands (ev): -8.5474 -8.5472 -8.1630 -8.1629 -6.7472 -6.7469 -5.8745 -5.8742 0.0867 0.0897 0.6957 0.6968 1.2505 1.2591 1.8871 1.8940 2.3467 2.3491 2.4143 2.4182 2.7682 2.7683 3.5348 3.5364 3.9822 3.9826 4.2059 4.2147 4.4628 4.4729 5.1664 5.1676 6.6585 6.6590 7.1105 7.1109 7.1661 7.1678 7.9423 7.9433 8.4546 8.4557 8.5869 8.5913 8.9227 8.9265 k = 0.2157-0.6924-0.4059 ( 4859 PWs) bands (ev): -8.5164 -8.5162 -8.1333 -8.1333 -6.7200 -6.7196 -5.8654 -5.8650 0.0936 0.0976 0.6053 0.6083 1.1733 1.1799 1.8574 1.8632 2.3169 2.3188 2.4049 2.4084 2.7378 2.7379 3.5169 3.5185 3.9876 3.9880 4.1288 4.1359 4.4244 4.4328 5.1266 5.1278 6.6493 6.6498 7.1220 7.1223 7.1780 7.1798 7.9217 7.9229 8.4480 8.4492 8.5425 8.5470 8.8820 8.8856 k = 0.2255-0.7239-0.4244 ( 4864 PWs) bands (ev): -8.4845 -8.4844 -8.1028 -8.1027 -6.6921 -6.6917 -5.8562 -5.8558 0.0906 0.0957 0.5163 0.5214 1.1025 1.1072 1.8315 1.8364 2.2867 2.2883 2.3929 2.3962 2.7074 2.7075 3.5002 3.5017 3.9928 3.9934 4.0560 4.0620 4.3836 4.3910 5.0873 5.0885 6.6397 6.6401 7.1317 7.1319 7.1884 7.1902 7.9034 7.9049 8.4423 8.4435 8.4957 8.5003 8.8359 8.8394 k = 0.2353-0.7554-0.4428 ( 4868 PWs) bands (ev): -8.4518 -8.4516 -8.0716 -8.0715 -6.6635 -6.6630 -5.8472 -5.8468 0.0736 0.0802 0.4310 0.4383 1.0410 1.0442 1.8088 1.8130 2.2565 2.2579 2.3774 2.3806 2.6772 2.6773 3.4846 3.4860 3.9873 3.9889 4.0000 4.0028 4.3406 4.3471 5.0487 5.0499 6.6297 6.6300 7.1398 7.1398 7.1973 7.1992 7.8870 7.8888 8.4371 8.4387 8.4480 8.4532 8.7858 8.7892 k = 0.2451-0.7868-0.4613 ( 4866 PWs) bands (ev): -8.4184 -8.4182 -8.0396 -8.0395 -6.6343 -6.6338 -5.8383 -5.8379 0.0395 0.0474 0.3511 0.3603 0.9919 0.9940 1.7886 1.7922 2.2264 2.2278 2.3579 2.3611 2.6472 2.6474 3.4702 3.4715 3.9260 3.9295 4.0051 4.0053 4.2955 4.3013 5.0108 5.0119 6.6193 6.6196 7.1461 7.1464 7.2048 7.2066 7.8722 7.8744 8.4005 8.4051 8.4342 8.4350 8.7330 8.7365 k = 0.2549-0.8183-0.4797 ( 4867 PWs) bands (ev): -8.3843 -8.3841 -8.0071 -8.0071 -6.6046 -6.6041 -5.8297 -5.8292 -0.0126 -0.0040 0.2767 0.2870 0.9578 0.9590 1.7706 1.7737 2.1967 2.1980 2.3341 2.3373 2.6176 2.6178 3.4570 3.4581 3.8704 3.8734 4.0108 4.0108 4.2485 4.2539 4.9736 4.9748 6.6086 6.6089 7.1510 7.1515 7.2108 7.2127 7.8582 7.8608 8.3544 8.3596 8.4311 8.4321 8.6787 8.6822 k = 0.2647-0.8498-0.4982 ( 4867 PWs) bands (ev): -8.3497 -8.3495 -7.9742 -7.9741 -6.5745 -6.5740 -5.8213 -5.8208 -0.0799 -0.0714 0.2052 0.2155 0.9395 0.9402 1.7541 1.7569 2.1674 2.1686 2.3058 2.3089 2.5885 2.5886 3.4449 3.4457 3.8211 3.8235 4.0166 4.0166 4.2001 4.2051 4.9373 4.9385 6.5976 6.5978 7.1545 7.1552 7.2156 7.2173 7.8444 7.8474 8.3107 8.3163 8.4290 8.4301 8.6238 8.6274 k = 0.2745-0.8813-0.5166 ( 4861 PWs) bands (ev): -8.3147 -8.3145 -7.9409 -7.9408 -6.5442 -6.5436 -5.8133 -5.8128 -0.1578 -0.1499 0.1332 0.1429 0.9364 0.9368 1.7391 1.7415 2.1386 2.1398 2.2730 2.2760 2.5600 2.5601 3.4339 3.4344 3.7783 3.7801 4.0224 4.0224 4.1506 4.1553 4.9018 4.9030 6.5864 6.5866 7.1567 7.1576 7.2190 7.2207 7.8301 7.8336 8.2702 8.2763 8.4278 8.4289 8.5690 8.5728 k = 0.2843-0.9127-0.5351 ( 4860 PWs) bands (ev): -8.2794 -8.2792 -7.9073 -7.9072 -6.5136 -6.5130 -5.8057 -5.8052 -0.2419 -0.2348 0.0587 0.0675 0.9465 0.9468 1.7250 1.7272 2.1104 2.1116 2.2359 2.2390 2.5320 2.5321 3.4238 3.4240 3.7414 3.7427 4.0276 4.0278 4.1009 4.1055 4.8673 4.8684 6.5750 6.5752 7.1577 7.1588 7.2213 7.2230 7.8144 7.8183 8.2334 8.2399 8.4273 8.4284 8.5154 8.5194 k = 0.2941-0.9442-0.5536 ( 4857 PWs) bands (ev): -8.2439 -8.2437 -7.8737 -7.8736 -6.4828 -6.4823 -5.7985 -5.7980 -0.3291 -0.3228 -0.0184 -0.0106 0.9674 0.9676 1.7119 1.7139 2.0830 2.0842 2.1950 2.1981 2.5049 2.5049 3.4143 3.4145 3.7101 3.7108 4.0287 4.0293 4.0549 4.0597 4.8337 4.8349 6.5634 6.5636 7.1578 7.1591 7.2225 7.2241 7.7967 7.8009 8.2006 8.2076 8.4276 8.4286 8.4638 8.4681 k = 0.3039-0.9757-0.5720 ( 4858 PWs) bands (ev): -8.2084 -8.2082 -7.8400 -7.8399 -6.4521 -6.4515 -5.7919 -5.7913 -0.4172 -0.4117 -0.0975 -0.0906 0.9967 0.9968 1.6994 1.7013 2.0562 2.0575 2.1509 2.1540 2.4785 2.4785 3.4050 3.4056 3.6836 3.6838 3.9956 3.9979 4.0448 4.0465 4.8011 4.8022 6.5518 6.5519 7.1569 7.1585 7.2229 7.2244 7.7766 7.7811 8.1715 8.1788 8.4153 8.4193 8.4285 8.4300 k = 0.3137-1.0072-0.5905 ( 4860 PWs) bands (ev): -8.1729 -8.1728 -7.8065 -7.8064 -6.4215 -6.4209 -5.7858 -5.7853 -0.5050 -0.5001 -0.1776 -0.1715 1.0324 1.0326 1.6875 1.6892 2.0301 2.0316 2.1044 2.1077 2.4530 2.4530 3.3957 3.3967 3.6609 3.6612 3.9483 3.9510 4.0498 4.0508 4.7695 4.7707 6.5401 6.5401 7.1554 7.1571 7.2224 7.2239 7.7539 7.7585 8.1450 8.1525 8.3716 8.3762 8.4298 8.4309 k = 0.3235-1.0386-0.6089 ( 4861 PWs) bands (ev): -8.1378 -8.1376 -7.7733 -7.7732 -6.3911 -6.3904 -5.7804 -5.7798 -0.5914 -0.5870 -0.2575 -0.2522 1.0731 1.0733 1.6760 1.6776 2.0046 2.0065 2.0565 2.0600 2.4284 2.4284 3.3857 3.3871 3.6410 3.6418 3.9022 3.9050 4.0558 4.0566 4.7390 4.7401 6.5284 6.5284 7.1532 7.1551 7.2212 7.2226 7.7290 7.7336 8.1193 8.1269 8.3343 8.3389 8.4316 8.4327 k = 0.3333-1.0701-0.6274 ( 4854 PWs) bands (ev): -8.1030 -8.1028 -7.7405 -7.7405 -6.3609 -6.3603 -5.7757 -5.7751 -0.6757 -0.6718 -0.3366 -0.3318 1.1176 1.1178 1.6648 1.6664 1.9789 1.9814 2.0086 2.0128 2.4049 2.4049 3.3743 3.3759 3.6234 3.6247 3.8596 3.8622 4.0622 4.0629 4.7096 4.7107 6.5169 6.5169 7.1506 7.1527 7.2195 7.2209 7.7022 7.7069 8.0925 8.0996 8.3051 8.3095 8.4338 8.4348 k = 0.3431-1.1016-0.6458 ( 4845 PWs) bands (ev): -8.0688 -8.0687 -7.7084 -7.7083 -6.3312 -6.3306 -5.7717 -5.7711 -0.7573 -0.7538 -0.4139 -0.4097 1.1648 1.1650 1.6537 1.6552 1.9483 1.9507 1.9675 1.9716 2.3824 2.3824 3.3602 3.3620 3.6073 3.6088 3.8219 3.8243 4.0686 4.0693 4.6813 4.6824 6.5054 6.5054 7.1478 7.1499 7.2174 7.2187 7.6744 7.6789 8.0629 8.0694 8.2849 8.2889 8.4363 8.4372 k = 0.3529-1.1330-0.6643 ( 4840 PWs) bands (ev): -8.0354 -8.0352 -7.6770 -7.6769 -6.3021 -6.3015 -5.7684 -5.7678 -0.8358 -0.8328 -0.4890 -0.4853 1.2140 1.2143 1.6425 1.6441 1.9068 1.9068 1.9419 1.9435 2.3610 2.3611 3.3423 3.3442 3.5922 3.5939 3.7903 3.7926 4.0752 4.0759 4.6542 4.6553 6.4941 6.4942 7.1447 7.1469 7.2150 7.2162 7.6461 7.6505 8.0304 8.0360 8.2733 8.2767 8.4389 8.4398 k = 0.3627-1.1645-0.6827 ( 4844 PWs) bands (ev): -8.0029 -8.0027 -7.6465 -7.6464 -6.2736 -6.2730 -5.7659 -5.7653 -0.9109 -0.9082 -0.5612 -0.5579 1.2644 1.2646 1.6309 1.6325 1.8618 1.8628 1.9208 1.9215 2.3408 2.3409 3.3193 3.3211 3.5782 3.5799 3.7656 3.7677 4.0818 4.0824 4.6282 4.6293 6.4831 6.4832 7.1414 7.1438 7.2123 7.2135 7.6179 7.6221 7.9957 8.0005 8.2685 8.2713 8.4417 8.4425 k = 0.3725-1.1960-0.7012 ( 4849 PWs) bands (ev): -7.9715 -7.9713 -7.6171 -7.6171 -6.2459 -6.2453 -5.7642 -5.7635 -0.9822 -0.9797 -0.6302 -0.6272 1.3151 1.3154 1.6184 1.6200 1.8200 1.8214 1.9014 1.9017 2.3217 2.3219 3.2906 3.2921 3.5660 3.5674 3.7476 3.7495 4.0884 4.0890 4.6036 4.6046 6.4724 6.4725 7.1382 7.1405 7.2095 7.2106 7.5904 7.5944 7.9602 7.9642 8.2687 8.2711 8.4445 8.4453 k = 0.3824-1.2275-0.7196 ( 4848 PWs) bands (ev): -7.9413 -7.9412 -7.5890 -7.5890 -6.2192 -6.2185 -5.7632 -5.7626 -1.0493 -1.0472 -0.6954 -0.6928 1.3652 1.3655 1.6041 1.6059 1.7834 1.7851 1.8835 1.8835 2.3040 2.3041 3.2561 3.2572 3.5559 3.5570 3.7352 3.7371 4.0950 4.0957 4.5802 4.5812 6.4621 6.4622 7.1350 7.1374 7.2067 7.2078 7.5640 7.5678 7.9248 7.9282 8.2724 8.2744 8.4474 8.4481 k = 0.3922-1.2589-0.7381 ( 4856 PWs) bands (ev): -7.9127 -7.9126 -7.5623 -7.5623 -6.1934 -6.1928 -5.7631 -5.7624 -1.1121 -1.1102 -0.7567 -0.7544 1.4134 1.4138 1.5874 1.5893 1.7542 1.7562 1.8668 1.8669 2.2875 2.2877 3.2165 3.2173 3.5484 3.5491 3.7275 3.7292 4.1016 4.1022 4.5581 4.5591 6.4523 6.4524 7.1320 7.1343 7.2039 7.2049 7.5390 7.5426 7.8905 7.8934 8.2783 8.2800 8.4502 8.4508 k = 0.4020-1.2904-0.7565 ( 4855 PWs) bands (ev): -7.8858 -7.8857 -7.5373 -7.5372 -6.1689 -6.1683 -5.7636 -5.7630 -1.1703 -1.1686 -0.8136 -0.8115 1.4574 1.4583 1.5677 1.5701 1.7349 1.7370 1.8516 1.8518 2.2724 2.2725 3.1731 3.1736 3.5430 3.5435 3.7231 3.7247 4.1081 4.1087 4.5374 4.5383 6.4430 6.4431 7.1292 7.1315 7.2013 7.2023 7.5156 7.5190 7.8579 7.8604 8.2856 8.2871 8.4529 8.4535 k = 0.4118-1.3219-0.7750 ( 4849 PWs) bands (ev): -7.8607 -7.8606 -7.5140 -7.5139 -6.1457 -6.1451 -5.7649 -5.7643 -1.2236 -1.2221 -0.8659 -0.8641 1.4932 1.4952 1.5466 1.5502 1.7274 1.7296 1.8379 1.8382 2.2586 2.2587 3.1273 3.1276 3.5396 3.5397 3.7211 3.7226 4.1144 4.1150 4.5182 4.5191 6.4344 6.4345 7.1266 7.1288 7.1989 7.1998 7.4941 7.4972 7.8275 7.8296 8.2936 8.2949 8.4554 8.4560 k = 0.4216-1.3534-0.7934 ( 4843 PWs) bands (ev): -7.8377 -7.8376 -7.4926 -7.4926 -6.1240 -6.1234 -5.7668 -5.7662 -1.2719 -1.2706 -0.9133 -0.9118 1.5054 1.5087 1.5386 1.5433 1.7327 1.7349 1.8258 1.8263 2.2462 2.2463 3.0805 3.0806 3.5374 3.5374 3.7207 3.7222 4.1206 4.1212 4.5005 4.5013 6.4264 6.4265 7.1243 7.1263 7.1967 7.1975 7.4746 7.4775 7.7996 7.8015 8.3016 8.3029 8.4578 8.4583 k = 0.4314-1.3848-0.8119 ( 4848 PWs) bands (ev): -7.8169 -7.8168 -7.4733 -7.4733 -6.1040 -6.1034 -5.7691 -5.7685 -1.3150 -1.3139 -0.9557 -0.9544 1.4884 1.4897 1.5531 1.5555 1.7498 1.7520 1.8157 1.8164 2.2351 2.2353 3.0339 3.0339 3.5361 3.5363 3.7214 3.7227 4.1265 4.1270 4.4844 4.4852 6.4191 6.4192 7.1222 7.1241 7.1947 7.1955 7.4572 7.4598 7.7745 7.7761 8.3094 8.3106 8.4600 8.4605 k = 0.4412-1.4163-0.8303 ( 4847 PWs) bands (ev): -7.7984 -7.7984 -7.4563 -7.4563 -6.0859 -6.0854 -5.7718 -5.7713 -1.3526 -1.3517 -0.9929 -0.9918 1.4667 1.4673 1.5637 1.5651 1.7731 1.7755 1.8097 1.8109 2.2256 2.2258 2.9889 2.9890 3.5356 3.5358 3.7228 3.7239 4.1319 4.1324 4.4701 4.4708 6.4127 6.4128 7.1204 7.1221 7.1930 7.1937 7.4420 7.4444 7.7525 7.7539 8.3167 8.3177 8.4620 8.4623 k = 0.4510-1.4478-0.8488 ( 4852 PWs) bands (ev): -7.7826 -7.7825 -7.4417 -7.4417 -6.0699 -6.0694 -5.7746 -5.7742 -1.3847 -1.3840 -1.0246 -1.0237 1.4463 1.4467 1.5691 1.5701 1.7861 1.7878 1.8205 1.8213 2.2174 2.2176 2.9468 2.9469 3.5354 3.5356 3.7244 3.7254 4.1369 4.1374 4.4576 4.4582 6.4071 6.4072 7.1189 7.1204 7.1916 7.1921 7.4292 7.4312 7.7336 7.7348 8.3232 8.3240 8.4636 8.4640 k = 0.4608-1.4793-0.8672 ( 4848 PWs) bands (ev): -7.7694 -7.7693 -7.4295 -7.4295 -6.0563 -6.0558 -5.7775 -5.7771 -1.4112 -1.4106 -1.0507 -1.0500 1.4287 1.4289 1.5716 1.5723 1.7844 1.7851 1.8477 1.8478 2.2107 2.2109 2.9091 2.9093 3.5355 3.5358 3.7261 3.7269 4.1413 4.1417 4.4471 4.4476 6.4025 6.4026 7.1177 7.1189 7.1904 7.1909 7.4186 7.4203 7.7181 7.7190 8.3286 8.3294 8.4651 8.4653 k = 0.4706-1.5107-0.8857 ( 4846 PWs) bands (ev): -7.7590 -7.7590 -7.4200 -7.4200 -6.0452 -6.0449 -5.7800 -5.7797 -1.4318 -1.4314 -1.0711 -1.0706 1.4146 1.4147 1.5726 1.5730 1.7806 1.7809 1.8745 1.8745 2.2055 2.2057 2.8774 2.8775 3.5358 3.5360 3.7276 3.7282 4.1449 4.1452 4.4388 4.4392 6.3989 6.3989 7.1168 7.1178 7.1896 7.1899 7.4104 7.4117 7.7059 7.7066 8.3330 8.3336 8.4662 8.4664 k = 0.4804-1.5422-0.9041 ( 4840 PWs) bands (ev): -7.7515 -7.7515 -7.4131 -7.4131 -6.0371 -6.0369 -5.7820 -5.7818 -1.4466 -1.4463 -1.0857 -1.0854 1.4043 1.4043 1.5729 1.5732 1.7774 1.7776 1.8960 1.8960 2.2018 2.2019 2.8532 2.8533 3.5360 3.5361 3.7288 3.7293 4.1476 4.1478 4.4328 4.4330 6.3963 6.3963 7.1163 7.1169 7.1890 7.1893 7.4046 7.4055 7.6972 7.6977 8.3363 8.3367 8.4670 8.4671 k = 0.4902-1.5737-0.9226 ( 4840 PWs) bands (ev): -7.7470 -7.7470 -7.4089 -7.4089 -6.0321 -6.0320 -5.7833 -5.7832 -1.4555 -1.4554 -1.0945 -1.0943 1.3980 1.3980 1.5729 1.5731 1.7754 1.7755 1.9098 1.9099 2.1996 2.1997 2.8380 2.8380 3.5362 3.5363 3.7297 3.7299 4.1493 4.1494 4.4291 4.4293 6.3946 6.3947 7.1160 7.1163 7.1887 7.1888 7.4012 7.4017 7.6921 7.6923 8.3383 8.3385 8.4675 8.4676 k = 0.5000-1.6052-0.9410 ( 4836 PWs) bands (ev): -7.7455 -7.7455 -7.4075 -7.4075 -6.0303 -6.0303 -5.7837 -5.7837 -1.4584 -1.4584 -1.0974 -1.0974 1.3959 1.3959 1.5730 1.5730 1.7748 1.7748 1.9146 1.9146 2.1989 2.1989 2.8328 2.8328 3.5363 3.5363 3.7300 3.7300 4.1499 4.1499 4.4279 4.4279 6.3941 6.3941 7.1160 7.1160 7.1886 7.1886 7.4002 7.4002 7.6904 7.6904 8.3390 8.3390 8.4677 8.4677 k = 0.5000-1.6052-0.9410 ( 4836 PWs) bands (ev): -7.7455 -7.7455 -7.4075 -7.4075 -6.0303 -6.0303 -5.7837 -5.7837 -1.4584 -1.4584 -1.0974 -1.0974 1.3959 1.3959 1.5730 1.5730 1.7748 1.7748 1.9146 1.9146 2.1989 2.1989 2.8328 2.8328 3.5363 3.5363 3.7300 3.7300 4.1499 4.1499 4.4279 4.4279 6.3941 6.3941 7.1160 7.1160 7.1886 7.1886 7.4002 7.4002 7.6904 7.6904 8.3390 8.3390 8.4677 8.4677 k = 0.5000-1.5859-0.9739 ( 4844 PWs) bands (ev): -7.7451 -7.7450 -7.4072 -7.4071 -6.0301 -6.0300 -5.7836 -5.7835 -1.4578 -1.4572 -1.0967 -1.0962 1.3968 1.3969 1.5695 1.5707 1.7714 1.7727 1.9131 1.9177 2.1929 2.1952 2.8325 2.8326 3.5359 3.5366 3.7281 3.7289 4.1501 4.1511 4.4226 4.4235 6.3963 6.3964 7.1159 7.1161 7.1885 7.1887 7.4069 7.4076 7.6975 7.6980 8.3385 8.3406 8.4595 8.4617 k = 0.5000-1.5666-1.0067 ( 4844 PWs) bands (ev): -7.7439 -7.7438 -7.4060 -7.4059 -6.0294 -6.0292 -5.7831 -5.7829 -1.4553 -1.4542 -1.0943 -1.0933 1.3997 1.3998 1.5599 1.5624 1.7635 1.7655 1.9132 1.9220 2.1774 2.1820 2.8316 2.8317 3.5355 3.5369 3.7231 3.7247 4.1517 4.1538 4.4077 4.4097 6.4030 6.4032 7.1157 7.1161 7.1884 7.1887 7.4275 7.4287 7.7190 7.7201 8.3387 8.3435 8.4383 8.4433 k = 0.5000-1.5474-1.0396 ( 4838 PWs) bands (ev): -7.7419 -7.7417 -7.4041 -7.4039 -6.0281 -6.0278 -5.7822 -5.7819 -1.4510 -1.4494 -1.0901 -1.0886 1.4044 1.4047 1.5429 1.5468 1.7527 1.7542 1.9148 1.9268 2.1531 2.1603 2.8300 2.8303 3.5348 3.5370 3.7153 3.7178 4.1543 4.1577 4.3837 4.3869 6.4139 6.4141 7.1155 7.1161 7.1883 7.1887 7.4616 7.4633 7.7546 7.7561 8.3382 8.3478 8.4072 8.4169 k = 0.5000-1.5281-1.0725 ( 4834 PWs) bands (ev): -7.7391 -7.7388 -7.4015 -7.4012 -6.0262 -6.0259 -5.7810 -5.7806 -1.4448 -1.4427 -1.0842 -1.0821 1.4110 1.4115 1.5173 1.5226 1.7402 1.7413 1.9171 1.9318 2.1214 2.1316 2.8279 2.8282 3.5337 3.5367 3.7049 3.7083 4.1573 4.1625 4.3514 4.3563 6.4284 6.4286 7.1152 7.1158 7.1882 7.1886 7.5082 7.5103 7.8031 7.8047 8.3321 8.3516 8.3718 8.3915 k = 0.5000-1.5088-1.1053 ( 4832 PWs) bands (ev): -7.7355 -7.7351 -7.3980 -7.3977 -6.0239 -6.0234 -5.7795 -5.7789 -1.4369 -1.4343 -1.0765 -1.0739 1.4190 1.4201 1.4820 1.4887 1.7257 1.7287 1.9193 1.9363 2.0847 2.0984 2.8250 2.8254 3.5318 3.5357 3.6922 3.6965 4.1598 4.1677 4.3121 4.3197 6.4459 6.4462 7.1147 7.1155 7.1880 7.1884 7.5662 7.5684 7.8627 7.8642 8.3110 8.3257 8.3653 8.3804 k = 0.5000-1.4896-1.1382 ( 4838 PWs) bands (ev): -7.7311 -7.7307 -7.3939 -7.3936 -6.0211 -6.0205 -5.7776 -5.7770 -1.4273 -1.4241 -1.0671 -1.0640 1.4249 1.4306 1.4385 1.4474 1.7094 1.7149 1.9200 1.9389 2.0468 2.0644 2.8213 2.8219 3.5288 3.5338 3.6776 3.6829 4.1594 4.1719 4.2680 4.2802 6.4658 6.4661 7.1141 7.1149 7.1877 7.1883 7.6338 7.6359 7.9298 7.9308 8.2805 8.2873 8.3758 8.3836 k = 0.5000-1.4703-1.1710 ( 4838 PWs) bands (ev): -7.7261 -7.7256 -7.3891 -7.3887 -6.0178 -6.0171 -5.7755 -5.7747 -1.4159 -1.4121 -1.0561 -1.0524 1.3815 1.3893 1.4428 1.4443 1.6890 1.6974 1.9173 1.9361 2.0152 2.0351 2.8168 2.8175 3.5243 3.5306 3.6614 3.6679 4.1497 4.1694 4.2255 4.2450 6.4875 6.4878 7.1133 7.1142 7.1874 7.1881 7.7085 7.7103 7.9942 7.9974 8.2566 8.2592 8.3909 8.3948 k = 0.5000-1.4511-1.2039 ( 4834 PWs) bands (ev): -7.7203 -7.7197 -7.3837 -7.3832 -6.0140 -6.0132 -5.7731 -5.7722 -1.4029 -1.3985 -1.0435 -1.0392 1.3198 1.3281 1.4564 1.4570 1.6610 1.6719 1.9101 1.9234 1.9993 2.0160 2.8114 2.8122 3.5179 3.5256 3.6439 3.6518 4.1206 4.1395 4.2067 4.2252 6.5105 6.5108 7.1124 7.1135 7.1870 7.1880 7.7871 7.7882 8.0348 8.0436 8.2582 8.2664 8.4126 8.4134 k = 0.5000-1.4318-1.2367 ( 4832 PWs) bands (ev): -7.7139 -7.7133 -7.3776 -7.3771 -6.0098 -6.0089 -5.7704 -5.7695 -1.3882 -1.3832 -1.0293 -1.0244 1.2514 1.2599 1.4710 1.4711 1.6226 1.6350 1.9010 1.9067 1.9979 2.0085 2.8049 2.8058 3.5093 3.5185 3.6256 3.6348 4.0739 4.0869 4.2077 4.2202 6.5341 6.5345 7.1114 7.1126 7.1866 7.1878 7.8638 7.8660 8.0343 8.0473 8.3085 8.3217 8.4423 8.4456 k = 0.5000-1.4125-1.2696 ( 4830 PWs) bands (ev): -7.7069 -7.7062 -7.3711 -7.3704 -6.0052 -6.0042 -5.7676 -5.7666 -1.3720 -1.3662 -1.0136 -1.0080 1.1775 1.1863 1.4833 1.4846 1.5753 1.5874 1.8947 1.8959 2.0032 2.0091 2.7972 2.7983 3.4979 3.5087 3.6067 3.6174 4.0193 4.0287 4.2127 4.2217 6.5581 6.5584 7.1102 7.1117 7.1861 7.1877 7.9301 7.9383 8.0082 8.0262 8.3876 8.4027 8.4913 8.4987 k = 0.5000-1.3933-1.3024 ( 4824 PWs) bands (ev): -7.6994 -7.6987 -7.3640 -7.3633 -6.0002 -5.9991 -5.7646 -5.7635 -1.3542 -1.3478 -0.9965 -0.9903 1.0995 1.1085 1.4754 1.4822 1.5390 1.5461 1.8923 1.8947 2.0114 2.0143 2.7881 2.7894 3.4835 3.4959 3.5873 3.5994 3.9621 3.9694 4.2184 4.2253 6.5819 6.5823 7.1091 7.1108 7.1857 7.1877 7.9572 7.9683 8.0041 8.0229 8.4679 8.4806 8.5748 8.5831 k = 0.5000-1.3740-1.3353 ( 4822 PWs) bands (ev): -7.6914 -7.6906 -7.3564 -7.3557 -5.9949 -5.9937 -5.7616 -5.7603 -1.3351 -1.3280 -0.9781 -0.9711 1.0185 1.0278 1.4200 1.4309 1.5441 1.5468 1.8960 1.8995 2.0210 2.0220 2.7775 2.7791 3.4659 3.4797 3.5677 3.5809 3.9054 3.9114 4.2239 4.2295 6.6054 6.6058 7.1079 7.1100 7.1853 7.1877 7.9307 7.9322 8.0492 8.0554 8.5464 8.5550 8.6871 8.6944 k = 0.5000-1.3548-1.3681 ( 4814 PWs) bands (ev): -7.6831 -7.6822 -7.3485 -7.3477 -5.9892 -5.9880 -5.7584 -5.7571 -1.3147 -1.3068 -0.9585 -0.9508 0.9354 0.9451 1.3467 1.3580 1.5633 1.5651 1.9047 1.9088 2.0309 2.0316 2.7653 2.7671 3.4448 3.4596 3.5476 3.5616 3.8514 3.8563 4.2289 4.2335 6.6283 6.6288 7.1068 7.1092 7.1851 7.1880 7.8936 7.8960 8.0801 8.0825 8.6299 8.6361 8.8128 8.8194 k = 0.5000-1.3355-1.4010 ( 4814 PWs) bands (ev): -7.6744 -7.6734 -7.3403 -7.3395 -5.9833 -5.9820 -5.7553 -5.7538 -1.2932 -1.2843 -0.9378 -0.9293 0.8512 0.8613 1.2679 1.2792 1.5862 1.5877 1.9170 1.9214 2.0407 2.0422 2.7513 2.7533 3.4200 3.4353 3.5271 3.5414 3.8016 3.8058 4.2332 4.2371 6.6505 6.6509 7.1058 7.1087 7.1850 7.1884 7.8574 7.8604 8.0976 8.0981 8.7190 8.7239 8.9441 8.9503 k = 0.5000-1.3162-1.4339 ( 4816 PWs) bands (ev): -7.6654 -7.6644 -7.3319 -7.3310 -5.9773 -5.9758 -5.7521 -5.7506 -1.2706 -1.2608 -0.9163 -0.9068 0.7667 0.7774 1.1866 1.1981 1.6112 1.6126 1.9321 1.9367 2.0507 2.0530 2.7354 2.7377 3.3914 3.4066 3.5066 3.5205 3.7574 3.7608 4.2367 4.2401 6.6716 6.6720 7.1050 7.1083 7.1850 7.1890 7.8236 7.8269 8.1040 8.1046 8.8105 8.8146 9.0764 9.0821 k = 0.5000-1.2970-1.4667 ( 4824 PWs) bands (ev): -7.6563 -7.6552 -7.3233 -7.3224 -5.9710 -5.9695 -5.7491 -5.7475 -1.2472 -1.2365 -0.8940 -0.8835 0.6828 0.6942 1.1048 1.1166 1.6377 1.6390 1.9491 1.9540 2.0605 2.0636 2.7175 2.7201 3.3592 3.3738 3.4865 3.4994 3.7192 3.7218 4.2392 4.2423 6.6915 6.6920 7.1043 7.1081 7.1853 7.1899 7.7926 7.7960 8.1025 8.1037 8.9012 8.9046 9.2049 9.2102 k = 0.5000-1.2777-1.4996 ( 4826 PWs) bands (ev): -7.6471 -7.6460 -7.3147 -7.3137 -5.9647 -5.9630 -5.7462 -5.7444 -1.2232 -1.2114 -0.8711 -0.8597 0.6002 0.6124 1.0236 1.0359 1.6654 1.6667 1.9676 1.9729 2.0698 2.0737 2.6976 2.7004 3.3240 3.3375 3.4675 3.4791 3.6864 3.6884 4.2409 4.2436 6.7103 6.7108 7.1039 7.1083 7.1859 7.1912 7.7649 7.7683 8.0953 8.0969 8.9884 8.9913 9.3237 9.3284 k = 0.5000-1.2584-1.5324 ( 4832 PWs) bands (ev): -7.6380 -7.6368 -7.3062 -7.3051 -5.9583 -5.9566 -5.7435 -5.7416 -1.1988 -1.1858 -0.8481 -0.8355 0.5198 0.5328 0.9441 0.9570 1.6939 1.6953 1.9869 1.9929 2.0784 2.0833 2.6757 2.6787 3.2870 3.2994 3.4501 3.4603 3.6581 3.6597 4.2416 4.2440 6.7276 6.7281 7.1038 7.1087 7.1867 7.1927 7.7405 7.7440 8.0838 8.0856 9.0708 9.0731 9.4251 9.4291 k = 0.5000-1.2392-1.5653 ( 4822 PWs) bands (ev): -7.6290 -7.6278 -7.2978 -7.2967 -5.9519 -5.9501 -5.7409 -5.7390 -1.1744 -1.1602 -0.8250 -0.8112 0.4424 0.4563 0.8673 0.8810 1.7231 1.7245 2.0064 2.0133 2.0863 2.0923 2.6520 2.6551 3.2500 3.2611 3.4347 3.4436 3.6332 3.6345 4.2413 4.2434 6.7435 6.7441 7.1040 7.1095 7.1879 7.1946 7.7199 7.7234 8.0688 8.0708 9.1475 9.1494 9.5006 9.5037 k = 0.5000-1.2199-1.5981 ( 4822 PWs) bands (ev): -7.6203 -7.6190 -7.2896 -7.2884 -5.9456 -5.9437 -5.7387 -5.7366 -1.1502 -1.1347 -0.8023 -0.7873 0.3686 0.3835 0.7940 0.8086 1.7525 1.7540 2.0253 2.0335 2.0935 2.1011 2.6268 2.6300 3.2145 3.2246 3.4214 3.4290 3.6106 3.6117 4.2400 4.2419 6.7579 6.7584 7.1045 7.1107 7.1892 7.1967 7.7031 7.7066 8.0511 8.0532 9.2187 9.2201 9.5444 9.5466 k = 0.5000-1.2007-1.6310 ( 4824 PWs) bands (ev): -7.6119 -7.6106 -7.2818 -7.2806 -5.9395 -5.9375 -5.7367 -5.7345 -1.1268 -1.1098 -0.7804 -0.7640 0.2993 0.3154 0.7253 0.7408 1.7816 1.7833 2.0423 2.0519 2.1010 2.1102 2.6006 2.6037 3.1821 3.1913 3.4101 3.4168 3.5894 3.5905 4.2377 4.2394 6.7706 6.7711 7.1052 7.1121 7.1907 7.1990 7.6903 7.6938 8.0314 8.0336 9.2845 9.2854 9.5582 9.5595 k = 0.5000-1.1814-1.6638 ( 4824 PWs) bands (ev): -7.6041 -7.6027 -7.2745 -7.2732 -5.9337 -5.9316 -5.7350 -5.7327 -1.1045 -1.0861 -0.7596 -0.7418 0.2354 0.2526 0.6618 0.6784 1.8098 1.8116 2.0561 2.0665 2.1104 2.1207 2.5740 2.5769 3.1540 3.1624 3.4011 3.4069 3.5692 3.5702 4.2345 4.2360 6.7816 6.7822 7.1063 7.1138 7.1922 7.2012 7.6816 7.6851 8.0100 8.0124 9.3453 9.3459 9.5498 9.5501 k = 0.5000-1.1621-1.6967 ( 4824 PWs) bands (ev): -7.5968 -7.5954 -7.2677 -7.2665 -5.9282 -5.9260 -5.7336 -5.7313 -1.0839 -1.0640 -0.7405 -0.7213 0.1777 0.1960 0.6045 0.6222 1.8362 1.8382 2.0662 2.0757 2.1229 2.1328 2.5480 2.5506 3.1311 3.1387 3.3941 3.3993 3.5496 3.5505 4.2303 4.2317 6.7911 6.7916 7.1075 7.1156 7.1936 7.2033 7.6771 7.6806 7.9876 7.9901 9.4007 9.4023 9.5267 9.5281 k = 0.5000-1.1429-1.7295 ( 4826 PWs) bands (ev): -7.5903 -7.5889 -7.2617 -7.2604 -5.9232 -5.9209 -5.7326 -5.7302 -1.0656 -1.0442 -0.7235 -0.7029 0.1271 0.1466 0.5542 0.5729 1.8595 1.8617 2.0735 2.0811 2.1370 2.1454 2.5238 2.5261 3.1140 3.1209 3.3892 3.3939 3.5303 3.5312 4.2253 4.2265 6.7989 6.7994 7.1088 7.1175 7.1948 7.2052 7.6768 7.6804 7.9645 7.9671 9.4476 9.4543 9.4963 9.5029 k = 0.5000-1.1236-1.7624 ( 4820 PWs) bands (ev): -7.5847 -7.5832 -7.2564 -7.2551 -5.9188 -5.9164 -5.7318 -5.7293 -1.0500 -1.0272 -0.7091 -0.6871 0.0844 0.1050 0.5117 0.5314 1.8781 1.8806 2.0802 2.0854 2.1498 2.1564 2.5033 2.5051 3.1028 3.1090 3.3864 3.3906 3.5113 3.5121 4.2195 4.2205 6.8052 6.8057 7.1101 7.1193 7.1957 7.2068 7.6809 7.6845 7.9412 7.9440 9.4508 9.4585 9.5064 9.5141 k = 0.5000-1.1044-1.7953 ( 4820 PWs) bands (ev): -7.5801 -7.5786 -7.2522 -7.2508 -5.9150 -5.9126 -5.7313 -5.7288 -1.0375 -1.0136 -0.6976 -0.6745 0.0505 0.0721 0.4776 0.4982 1.8905 1.8933 2.0879 2.0904 2.1592 2.1637 2.4883 2.4897 3.0976 3.1031 3.3854 3.3892 3.4926 3.4934 4.2130 4.2138 6.8102 6.8106 7.1111 7.1209 7.1963 7.2079 7.6890 7.6928 7.9179 7.9210 9.4192 9.4229 9.5521 9.5558 k = 0.5000-1.0851-1.8281 ( 4824 PWs) bands (ev): -7.5766 -7.5750 -7.2489 -7.2476 -5.9121 -5.9097 -5.7311 -5.7284 -1.0286 -1.0037 -0.6893 -0.6654 0.0261 0.0484 0.4525 0.4739 1.8959 1.8989 2.0957 2.0970 2.1647 2.1665 2.4806 2.4818 3.0979 3.1028 3.3863 3.3899 3.4744 3.4752 4.2058 4.2065 6.8139 6.8142 7.1118 7.1220 7.1966 7.2086 7.7010 7.7052 7.8951 7.8988 9.3846 9.3873 9.5954 9.5980 k = 0.5000-1.0658-1.8610 ( 4826 PWs) bands (ev): -7.5743 -7.5728 -7.2468 -7.2455 -5.9103 -5.9077 -5.7310 -5.7283 -1.0232 -0.9977 -0.6844 -0.6599 0.0114 0.0343 0.4367 0.4585 1.8948 1.8980 2.0978 2.1034 2.1669 2.1697 2.4813 2.4823 3.1035 3.1079 3.3889 3.3923 3.4570 3.4579 4.1981 4.1987 6.8164 6.8167 7.1121 7.1225 7.1966 7.2088 7.7165 7.7216 7.8732 7.8777 9.3511 9.3532 9.6361 9.6382 k = 0.5000-1.0466-1.8938 ( 4826 PWs) bands (ev): -7.5734 -7.5719 -7.2460 -7.2447 -5.9095 -5.9070 -5.7310 -5.7283 -1.0213 -0.9956 -0.6826 -0.6579 0.0067 0.0298 0.4300 0.4521 1.8885 1.8918 2.0907 2.0992 2.1730 2.1785 2.4900 2.4909 3.1138 3.1176 3.3931 3.3964 3.4407 3.4420 4.1900 4.1905 6.8180 6.8183 7.1119 7.1223 7.1963 7.2086 7.7347 7.7414 7.8524 7.8585 9.3198 9.3215 9.6742 9.6758 k = 0.5000-1.0273-1.9267 ( 4814 PWs) bands (ev): -7.5741 -7.5725 -7.2466 -7.2452 -5.9101 -5.9075 -5.7310 -5.7283 -1.0223 -0.9967 -0.6836 -0.6590 0.0116 0.0347 0.4324 0.4545 1.8790 1.8824 2.0729 2.0818 2.1869 2.1927 2.5053 2.5061 3.1281 3.1316 3.3981 3.4018 3.4261 3.4286 4.1817 4.1821 6.8188 6.8191 7.1111 7.1214 7.1957 7.2079 7.7540 7.7642 7.8334 7.8430 9.2913 9.2928 9.7094 9.7108 k = 0.8281-0.9774-1.8375 ( 4814 PWs) bands (ev): -7.5741 -7.5725 -7.2466 -7.2452 -5.9101 -5.9075 -5.7310 -5.7283 -1.0223 -0.9967 -0.6836 -0.6590 0.0116 0.0347 0.4324 0.4545 1.8790 1.8824 2.0729 2.0818 2.1869 2.1927 2.5053 2.5061 3.1281 3.1316 3.3981 3.4018 3.4261 3.4286 4.1817 4.1821 6.8188 6.8191 7.1111 7.1214 7.1957 7.2079 7.7540 7.7642 7.8334 7.8430 9.2913 9.2928 9.7094 9.7108 k = 0.8224-0.9589-1.8045 ( 4824 PWs) bands (ev): -7.5763 -7.5748 -7.2487 -7.2473 -5.9121 -5.9096 -5.7309 -5.7283 -1.0257 -1.0006 -0.6867 -0.6626 0.0256 0.0486 0.4432 0.4651 1.8677 1.8711 2.0469 2.0553 2.2048 2.2100 2.5255 2.5262 3.1461 3.1492 3.4010 3.4062 3.4161 3.4212 4.1733 4.1736 6.8189 6.8192 7.1098 7.1198 7.1947 7.2066 7.7699 7.7872 7.8187 7.8353 9.2659 9.2672 9.7420 9.7431 k = 0.8166-0.9404-1.7714 ( 4824 PWs) bands (ev): -7.5802 -7.5787 -7.2523 -7.2510 -5.9156 -5.9132 -5.7307 -5.7281 -1.0305 -1.0062 -0.6912 -0.6678 0.0480 0.0705 0.4618 0.4834 1.8561 1.8595 2.0159 2.0236 2.2231 2.2276 2.5489 2.5496 3.1669 3.1698 3.3969 3.4001 3.4211 3.4250 4.1651 4.1654 6.8185 6.8188 7.1080 7.1176 7.1935 7.2049 7.7740 7.7908 7.8278 7.8438 9.2440 9.2451 9.7716 9.7725 k = 0.8109-0.9219-1.7384 ( 4824 PWs) bands (ev): -7.5860 -7.5845 -7.2576 -7.2563 -5.9209 -5.9185 -5.7304 -5.7279 -1.0360 -1.0126 -0.6962 -0.6737 0.0778 0.0998 0.4875 0.5086 1.8449 1.8485 1.9818 1.9889 2.2397 2.2436 2.5743 2.5751 3.1899 3.1928 3.3914 3.3933 3.4319 3.4350 4.1572 4.1576 6.8176 6.8179 7.1058 7.1149 7.1920 7.2028 7.7674 7.7784 7.8569 7.8669 9.2258 9.2268 9.7980 9.7987 k = 0.8051-0.9035-1.7054 ( 4826 PWs) bands (ev): -7.5936 -7.5921 -7.2647 -7.2634 -5.9279 -5.9256 -5.7299 -5.7275 -1.0413 -1.0189 -0.7008 -0.6792 0.1140 0.1354 0.5193 0.5398 1.8350 1.8388 1.9458 1.9527 2.2537 2.2569 2.6007 2.6017 3.2146 3.2174 3.3887 3.3902 3.4450 3.4477 4.1500 4.1504 6.8163 6.8167 7.1033 7.1118 7.1901 7.2003 7.7577 7.7657 7.8898 7.8969 9.2113 9.2121 9.8210 9.8214 k = 0.7994-0.8850-1.6724 ( 4826 PWs) bands (ev): -7.6031 -7.6017 -7.2735 -7.2722 -5.9366 -5.9345 -5.7293 -5.7270 -1.0455 -1.0242 -0.7041 -0.6836 0.1558 0.1766 0.5566 0.5765 1.8267 1.8310 1.9087 1.9157 2.2640 2.2667 2.6275 2.6287 3.2403 3.2432 3.3902 3.3917 3.4599 3.4624 4.1437 4.1443 6.8146 6.8152 7.1008 7.1086 7.1881 7.1975 7.7479 7.7545 7.9246 7.9301 9.2006 9.2014 9.8403 9.8407 k = 0.7936-0.8665-1.6394 ( 4828 PWs) bands (ev): -7.6146 -7.6133 -7.2841 -7.2829 -5.9471 -5.9451 -5.7286 -5.7265 -1.0480 -1.0278 -0.7056 -0.6861 0.2025 0.2225 0.5985 0.6178 1.8198 1.8255 1.8711 1.8793 2.2702 2.2724 2.6540 2.6553 3.2663 3.2693 3.3967 3.3984 3.4768 3.4791 4.1386 4.1393 6.8127 6.8133 7.0982 7.1052 7.1859 7.1944 7.7392 7.7448 7.9606 7.9650 9.1938 9.1944 9.8559 9.8562 k = 0.7879-0.8480-1.6063 ( 4828 PWs) bands (ev): -7.6282 -7.6268 -7.2966 -7.2954 -5.9593 -5.9575 -5.7278 -5.7259 -1.0480 -1.0289 -0.7044 -0.6860 0.2533 0.2726 0.6444 0.6631 1.8114 1.8219 1.8342 1.8468 2.2721 2.2738 2.6797 2.6813 3.2924 3.2954 3.4086 3.4105 3.4954 3.4977 4.1351 4.1359 6.8106 6.8112 7.0958 7.1019 7.1837 7.1913 7.7318 7.7368 7.9970 8.0008 9.1908 9.1912 9.8675 9.8680 k = 0.7821-0.8295-1.5733 ( 4822 PWs) bands (ev): -7.6437 -7.6424 -7.3110 -7.3098 -5.9733 -5.9716 -5.7271 -5.7253 -1.0452 -1.0272 -0.7002 -0.6828 0.3076 0.3263 0.6938 0.7119 1.7901 1.7954 1.8229 1.8299 2.2697 2.2711 2.7042 2.7061 3.3182 3.3212 3.4260 3.4280 3.5160 3.5181 4.1333 4.1343 6.8082 6.8089 7.0937 7.0989 7.1816 7.1883 7.7258 7.7304 8.0334 8.0367 9.1916 9.1919 9.8753 9.8761 k = 0.7763-0.8111-1.5403 ( 4828 PWs) bands (ev): -7.6611 -7.6599 -7.3272 -7.3261 -5.9888 -5.9873 -5.7266 -5.7249 -1.0391 -1.0221 -0.6924 -0.6760 0.3650 0.3830 0.7462 0.7637 1.7567 1.7588 1.8248 1.8280 2.2635 2.2645 2.7273 2.7294 3.3442 3.3470 3.4482 3.4502 3.5385 3.5405 4.1337 4.1348 6.8055 6.8062 7.0919 7.0960 7.1797 7.1854 7.7212 7.7255 8.0692 8.0720 9.1961 9.1964 9.8791 9.8804 k = 0.7706-0.7926-1.5073 ( 4836 PWs) bands (ev): -7.6806 -7.6794 -7.3453 -7.3443 -6.0060 -6.0045 -5.7262 -5.7247 -1.0293 -1.0133 -0.6808 -0.6653 0.4250 0.4425 0.8010 0.8180 1.7209 1.7226 1.8291 1.8312 2.2541 2.2549 2.7487 2.7510 3.3707 3.3731 3.4743 3.4761 3.5628 3.5648 4.1363 4.1376 6.8025 6.8033 7.0905 7.0936 7.1783 7.1828 7.7180 7.7220 8.1037 8.1063 9.2045 9.2047 9.8792 9.8809 k = 0.7648-0.7741-1.4743 ( 4838 PWs) bands (ev): -7.7020 -7.7008 -7.3652 -7.3642 -6.0246 -6.0232 -5.7262 -5.7247 -1.0157 -1.0007 -0.6651 -0.6505 0.4873 0.5042 0.8579 0.8744 1.6852 1.6869 1.8352 1.8368 2.2425 2.2433 2.7681 2.7706 3.3981 3.4002 3.5033 3.5048 3.5890 3.5910 4.1416 4.1430 6.7993 6.8001 7.0897 7.0917 7.1773 7.1808 7.7161 7.7199 8.1364 8.1387 9.2165 9.2167 9.8755 9.8780 k = 0.7591-0.7556-1.4412 ( 4838 PWs) bands (ev): -7.7252 -7.7241 -7.3869 -7.3859 -6.0446 -6.0433 -5.7265 -5.7251 -0.9981 -0.9839 -0.6450 -0.6312 0.5515 0.5679 0.9165 0.9326 1.6501 1.6518 1.8423 1.8437 2.2300 2.2310 2.7856 2.7883 3.4266 3.4283 3.5341 3.5353 3.6170 3.6190 4.1495 4.1511 6.7958 6.7966 7.0894 7.0905 7.1769 7.1793 7.7156 7.7192 8.1666 8.1688 9.2321 9.2324 9.8684 9.8716 k = 0.7533-0.7371-1.4082 ( 4840 PWs) bands (ev): -7.7501 -7.7491 -7.4102 -7.4093 -6.0660 -6.0648 -5.7272 -5.7259 -0.9763 -0.9630 -0.6205 -0.6075 0.6173 0.6333 0.9764 0.9921 1.6157 1.6175 1.8492 1.8506 2.2185 2.2197 2.8012 2.8039 3.4562 3.4575 3.5662 3.5671 3.6467 3.6487 4.1604 4.1621 6.7921 6.7929 7.0894 7.0902 7.1770 7.1785 7.7164 7.7198 8.1938 8.1958 9.2511 9.2516 9.8577 9.8619 k = 0.7476-0.7186-1.3752 ( 4842 PWs) bands (ev): -7.7768 -7.7758 -7.4352 -7.4344 -6.0886 -6.0875 -5.7284 -5.7272 -0.9503 -0.9378 -0.5914 -0.5792 0.6845 0.7001 1.0372 1.0526 1.5823 1.5841 1.8546 1.8559 2.2099 2.2115 2.8148 2.8177 3.4867 3.4878 3.5989 3.5995 3.6780 3.6800 4.1742 4.1760 6.7883 6.7891 7.0894 7.0911 7.1776 7.1786 7.7184 7.7216 8.2173 8.2192 9.2732 9.2739 9.8439 9.8491 k = 0.7418-0.7002-1.3422 ( 4846 PWs) bands (ev): -7.8050 -7.8041 -7.4617 -7.4609 -6.1123 -6.1113 -5.7301 -5.7290 -0.9201 -0.9083 -0.5578 -0.5463 0.7529 0.7681 1.0984 1.1136 1.5497 1.5517 1.8569 1.8583 2.2065 2.2084 2.8268 2.8298 3.5179 3.5188 3.6319 3.6322 3.7108 3.7128 4.1910 4.1930 6.7843 6.7850 7.0899 7.0926 7.1784 7.1799 7.7217 7.7248 8.2369 8.2386 9.2978 9.2988 9.8272 9.8335 k = 0.7360-0.6817-1.3092 ( 4850 PWs) bands (ev): -7.8347 -7.8338 -7.4897 -7.4889 -6.1372 -6.1362 -5.7323 -5.7313 -0.8857 -0.8746 -0.5197 -0.5089 0.8221 0.8371 1.1595 1.1744 1.5183 1.5205 1.8548 1.8565 2.2101 2.2123 2.8374 2.8404 3.5493 3.5501 3.6648 3.6652 3.7448 3.7470 4.2108 4.2129 6.7802 6.7810 7.0909 7.0946 7.1798 7.1821 7.7265 7.7294 8.2520 8.2537 9.3244 9.3256 9.8085 9.8158 k = 0.7303-0.6632-1.2762 ( 4852 PWs) bands (ev): -7.8657 -7.8649 -7.5190 -7.5183 -6.1631 -6.1621 -5.7352 -5.7342 -0.8472 -0.8368 -0.4771 -0.4669 0.8920 0.9067 1.2195 1.2342 1.4881 1.4910 1.8482 1.8502 2.2220 2.2243 2.8468 2.8498 3.5807 3.5816 3.6976 3.6981 3.7801 3.7822 4.2335 4.2357 6.7763 6.7770 7.0923 7.0969 7.1818 7.1849 7.7327 7.7355 8.2624 8.2641 9.3516 9.3532 9.7886 9.7968 k = 0.7245-0.6447-1.2431 ( 4850 PWs) bands (ev): -7.8979 -7.8971 -7.5494 -7.5488 -6.1899 -6.1890 -5.7386 -5.7377 -0.8047 -0.7949 -0.4301 -0.4204 0.9621 0.9766 1.2765 1.2911 1.4601 1.4645 1.8379 1.8403 2.2420 2.2445 2.8553 2.8583 3.6117 3.6127 3.7302 3.7308 3.8163 3.8185 4.2590 4.2614 6.7724 6.7731 7.0939 7.0993 7.1846 7.1885 7.7404 7.7431 8.2682 8.2698 9.3783 9.3802 9.7689 9.7778 k = 0.7188-0.6262-1.2101 ( 4854 PWs) bands (ev): -7.9311 -7.9305 -7.5810 -7.5804 -6.2175 -6.2166 -5.7427 -5.7418 -0.7584 -0.7491 -0.3789 -0.3697 1.0322 1.0466 1.3256 1.3399 1.4373 1.4457 1.8263 1.8290 2.2694 2.2720 2.8634 2.8664 3.6421 3.6432 3.7624 3.7632 3.8532 3.8556 4.2872 4.2897 6.7688 6.7695 7.0957 7.1017 7.1881 7.1926 7.7499 7.7524 8.2692 8.2708 9.4027 9.4048 9.7506 9.7597 k = 0.7130-0.6078-1.1771 ( 4850 PWs) bands (ev): -7.9653 -7.9647 -7.6135 -7.6130 -6.2458 -6.2450 -5.7473 -5.7465 -0.7084 -0.6996 -0.3235 -0.3147 1.1016 1.1159 1.3510 1.3647 1.4336 1.4492 1.8164 1.8196 2.3032 2.3058 2.8713 2.8743 3.6716 3.6728 3.7945 3.7952 3.8909 3.8933 4.3179 4.3206 6.7654 6.7661 7.0975 7.1040 7.1923 7.1971 7.7611 7.7636 8.2657 8.2673 9.4232 9.4252 9.7348 9.7437 k = 0.7073-0.5893-1.1441 ( 4860 PWs) bands (ev): -8.0003 -7.9998 -7.6469 -7.6464 -6.2748 -6.2740 -5.7526 -5.7518 -0.6549 -0.6467 -0.2641 -0.2558 1.1691 1.1832 1.3442 1.3562 1.4601 1.4778 1.8128 1.8162 2.3420 2.3447 2.8794 2.8823 3.7000 3.7013 3.8262 3.8270 3.9289 3.9314 4.3510 4.3538 6.7623 6.7630 7.0991 7.1059 7.1969 7.2020 7.7742 7.7766 8.2580 8.2595 9.4383 9.4401 9.7221 9.7302 k = 0.7015-0.5708-1.1111 ( 4860 PWs) bands (ev): -8.0360 -8.0355 -7.6810 -7.6805 -6.3043 -6.3036 -5.7585 -5.7577 -0.5984 -0.5905 -0.2010 -0.1931 1.2303 1.2437 1.3284 1.3420 1.4905 1.5081 1.8204 1.8235 2.3850 2.3876 2.8881 2.8909 3.7271 3.7284 3.8578 3.8585 3.9673 3.9698 4.3863 4.3891 6.7597 6.7603 7.1005 7.1075 7.2019 7.2071 7.7894 7.7917 8.2465 8.2480 9.4473 9.4491 9.7125 9.7189 k = 0.6957-0.5523-1.0780 ( 4858 PWs) bands (ev): -8.0722 -8.0717 -7.7156 -7.7152 -6.3343 -6.3336 -5.7649 -5.7642 -0.5390 -0.5316 -0.1345 -0.1268 1.2644 1.2725 1.3351 1.3528 1.5131 1.5302 1.8427 1.8450 2.4311 2.4338 2.8975 2.9003 3.7527 3.7540 3.8894 3.8900 4.0057 4.0083 4.4235 4.4265 6.7575 6.7581 7.1016 7.1086 7.2071 7.2122 7.8068 7.8090 8.2316 8.2331 9.4506 9.4529 9.7050 9.7094 k = 0.6900-0.5338-1.0450 ( 4856 PWs) bands (ev): -8.1087 -8.1082 -7.7506 -7.7502 -6.3647 -6.3640 -5.7719 -5.7712 -0.4773 -0.4702 -0.0647 -0.0573 1.2561 1.2586 1.3794 1.3966 1.5302 1.5460 1.8792 1.8811 2.4796 2.4822 2.9080 2.9107 3.7768 3.7780 3.9210 3.9215 4.0440 4.0467 4.4625 4.4655 6.7557 6.7563 7.1024 7.1093 7.2121 7.2171 7.8263 7.8285 8.2139 8.2153 9.4496 9.4530 9.6986 9.7009 k = 0.6842-0.5153-1.0120 ( 4860 PWs) bands (ev): -8.1455 -8.1450 -7.7860 -7.7856 -6.3953 -6.3946 -5.7794 -5.7788 -0.4137 -0.4070 0.0079 0.0151 1.2344 1.2366 1.4206 1.4349 1.5544 1.5665 1.9266 1.9287 2.5297 2.5324 2.9198 2.9224 3.7991 3.8004 3.9531 3.9534 4.0819 4.0848 4.5031 4.5062 6.7544 6.7550 7.1027 7.1094 7.2169 7.2215 7.8482 7.8503 8.1939 8.1952 9.4461 9.4509 9.6924 9.6930 k = 0.6785-0.4969-0.9790 ( 4862 PWs) bands (ev): -8.1824 -8.1820 -7.8215 -7.8212 -6.4261 -6.4254 -5.7874 -5.7868 -0.3488 -0.3423 0.0830 0.0900 1.2103 1.2136 1.4423 1.4512 1.5979 1.6036 1.9811 1.9838 2.5809 2.5836 2.9331 2.9355 3.8197 3.8209 3.9858 3.9859 4.1192 4.1223 4.5452 4.5483 6.7535 6.7542 7.1026 7.1091 7.2211 7.2255 7.8723 7.8744 8.1722 8.1735 9.4417 9.4478 9.6848 9.6867 k = 0.6727-0.4784-0.9460 ( 4864 PWs) bands (ev): -8.2192 -8.2189 -7.8570 -7.8567 -6.4569 -6.4563 -5.7959 -5.7953 -0.2832 -0.2770 0.1601 0.1669 1.1865 1.1907 1.4469 1.4531 1.6546 1.6567 2.0400 2.0433 2.6325 2.6351 2.9479 2.9503 3.8386 3.8397 4.0194 4.0195 4.1557 4.1590 4.5887 4.5918 6.7530 6.7537 7.1019 7.1081 7.2245 7.2286 7.8986 7.9007 8.1494 8.1507 9.4373 9.4449 9.6769 9.6804 k = 0.6670-0.4599-0.9129 ( 4868 PWs) bands (ev): -8.2560 -8.2556 -7.8925 -7.8923 -6.4877 -6.4871 -5.8048 -5.8042 -0.2178 -0.2119 0.2386 0.2451 1.1637 1.1690 1.4447 1.4508 1.7155 1.7185 2.1015 2.1053 2.6839 2.6866 2.9645 2.9667 3.8556 3.8568 4.0541 4.0545 4.1911 4.1947 4.6333 4.6364 6.7529 6.7536 7.1006 7.1066 7.2271 7.2309 7.9270 7.9291 8.1262 8.1274 9.4337 9.4427 9.6688 9.6739 k = 0.6612-0.4414-0.8799 ( 4870 PWs) bands (ev): -8.2924 -8.2921 -7.9278 -7.9276 -6.5184 -6.5179 -5.8140 -5.8134 -0.1534 -0.1478 0.3176 0.3238 1.1428 1.1493 1.4425 1.4496 1.7783 1.7825 2.1644 2.1684 2.7346 2.7372 2.9829 2.9849 3.8710 3.8720 4.0905 4.0914 4.2251 4.2291 4.6791 4.6822 6.7531 6.7539 7.0988 7.1045 7.2287 7.2322 7.9573 7.9595 8.1032 8.1045 9.4310 9.4415 9.6601 9.6666 k = 0.6554-0.4229-0.8469 ( 4874 PWs) bands (ev): -8.3286 -8.3283 -7.9628 -7.9626 -6.5489 -6.5484 -5.8235 -5.8230 -0.0911 -0.0857 0.3962 0.4019 1.1247 1.1326 1.4440 1.4522 1.8417 1.8466 2.2276 2.2318 2.7841 2.7867 3.0030 3.0049 3.8846 3.8856 4.1290 4.1304 4.2574 4.2619 4.7260 4.7290 6.7537 6.7544 7.0962 7.1017 7.2291 7.2323 7.9890 7.9915 8.0811 8.0827 9.4289 9.4409 9.6501 9.6580 k = 0.6497-0.4045-0.8139 ( 4880 PWs) bands (ev): -8.3642 -8.3639 -7.9973 -7.9971 -6.5791 -6.5786 -5.8333 -5.8328 -0.0321 -0.0270 0.4728 0.4776 1.1108 1.1204 1.4514 1.4609 1.9047 1.9100 2.2907 2.2949 2.8318 2.8343 3.0250 3.0266 3.8965 3.8974 4.1698 4.1721 4.2877 4.2931 4.7738 4.7768 6.7545 6.7553 7.0928 7.0980 7.2283 7.2312 8.0204 8.0242 8.0614 8.0643 9.4262 9.4399 9.6384 9.6476 k = 0.6439-0.3860-0.7809 ( 4882 PWs) bands (ev): -8.3992 -8.3990 -8.0314 -8.0312 -6.6089 -6.6084 -5.8433 -5.8428 0.0225 0.0274 0.5451 0.5487 1.1034 1.1150 1.4666 1.4771 1.9667 1.9722 2.3530 2.3573 2.8773 2.8798 3.0487 3.0500 3.9067 3.9076 4.2133 4.2169 4.3157 4.3224 4.8226 4.8255 6.7555 6.7563 7.0885 7.0935 7.2262 7.2288 8.0338 8.0374 8.0643 8.0674 9.4211 9.4364 9.6253 9.6356 k = 0.6382-0.3675-0.7479 ( 4878 PWs) bands (ev): -8.4336 -8.4334 -8.0648 -8.0646 -6.6381 -6.6377 -5.8534 -5.8530 0.0717 0.0762 0.6098 0.6119 1.1056 1.1195 1.4907 1.5022 2.0273 2.0329 2.4144 2.4186 2.9202 2.9228 3.0741 3.0751 3.9155 3.9163 4.2591 4.2650 4.3411 4.3501 4.8723 4.8751 6.7566 6.7575 7.0831 7.0879 7.2227 7.2252 8.0217 8.0231 8.0983 8.0996 9.4100 9.4265 9.6133 9.6242 k = 0.6324-0.3490-0.7148 ( 4872 PWs) bands (ev): -8.4672 -8.4670 -8.0975 -8.0973 -6.6669 -6.6664 -5.8637 -5.8632 0.1145 0.1186 0.6628 0.6633 1.1215 1.1378 1.5246 1.5371 2.0863 2.0919 2.4743 2.4784 2.9603 2.9630 3.1009 3.1015 3.9228 3.9236 4.3061 4.3166 4.3641 4.3777 4.9228 4.9255 6.7579 6.7588 7.0765 7.0810 7.2179 7.2201 8.0094 8.0102 8.1347 8.1358 9.3893 9.4057 9.6070 9.6172 k = 0.6267-0.3305-0.6818 ( 4870 PWs) bands (ev): -8.5000 -8.4998 -8.1294 -8.1292 -6.6950 -6.6946 -5.8739 -5.8735 0.1503 0.1540 0.6993 0.7009 1.1548 1.1730 1.5689 1.5820 2.1434 2.1490 2.5326 2.5366 2.9975 3.0001 3.1290 3.1294 3.9287 3.9295 4.3493 4.3687 4.3874 4.4097 4.9740 4.9766 6.7592 6.7601 7.0686 7.0729 7.2116 7.2136 8.0003 8.0008 8.1718 8.1728 9.3565 9.3716 9.6096 9.6180 k = 0.6209-0.3120-0.6488 ( 4878 PWs) bands (ev): -8.5318 -8.5316 -8.1604 -8.1603 -6.7223 -6.7219 -5.8842 -5.8838 0.1789 0.1821 0.7202 0.7227 1.2063 1.2255 1.6233 1.6368 2.1985 2.2040 2.5890 2.5928 3.0315 3.0342 3.1582 3.1585 3.9334 3.9341 4.3807 4.3954 4.4367 4.4544 5.0259 5.0284 6.7604 6.7614 7.0590 7.0631 7.2038 7.2057 7.9950 7.9955 8.2088 8.2099 9.3122 9.3257 9.6202 9.6264 k = 0.6151-0.2936-0.6158 ( 4870 PWs) bands (ev): -8.5626 -8.5624 -8.1904 -8.1903 -6.7489 -6.7485 -5.8944 -5.8940 0.2005 0.2033 0.7283 0.7310 1.2735 1.2928 1.6874 1.7010 2.2515 2.2569 2.6433 2.6470 3.0623 3.0650 3.1884 3.1889 3.9369 3.9376 4.3997 4.4086 4.5000 4.5118 5.0782 5.0807 6.7617 6.7627 7.0479 7.0518 7.1946 7.1963 7.9943 7.9946 8.2456 8.2467 9.2587 9.2707 9.6025 9.6143 k = 0.6094-0.2751-0.5828 ( 4866 PWs) bands (ev): -8.5923 -8.5921 -8.2195 -8.2194 -6.7746 -6.7743 -5.9045 -5.9041 0.2156 0.2180 0.7272 0.7297 1.3524 1.3712 1.7600 1.7736 2.3021 2.3074 2.6953 2.6988 3.0899 3.0925 3.2197 3.2204 3.9394 3.9400 4.4113 4.4173 4.5681 4.5768 5.1309 5.1333 6.7628 6.7638 7.0351 7.0388 7.1838 7.1853 7.9982 7.9985 8.2816 8.2827 9.1982 9.2090 9.5341 9.5453 k = 0.6036-0.2566-0.5497 ( 4872 PWs) bands (ev): -8.6208 -8.6207 -8.2474 -8.2473 -6.7994 -6.7991 -5.9144 -5.9140 0.2250 0.2270 0.7202 0.7224 1.4395 1.4574 1.8401 1.8533 2.3504 2.3555 2.7450 2.7483 3.1142 3.1167 3.2522 3.2530 3.9409 3.9415 4.4176 4.4220 4.6400 4.6471 5.1837 5.1860 6.7638 6.7648 7.0206 7.0241 7.1714 7.1728 8.0071 8.0072 8.3164 8.3175 9.1324 9.1422 9.4599 9.4702 k = 0.5979-0.2381-0.5167 ( 4872 PWs) bands (ev): -8.6482 -8.6480 -8.2741 -8.2740 -6.8232 -6.8229 -5.9240 -5.9237 0.2295 0.2313 0.7094 0.7113 1.5321 1.5490 1.9262 1.9390 2.3962 2.4012 2.7921 2.7952 3.1352 3.1376 3.2858 3.2867 3.9417 3.9423 4.4193 4.4227 4.7154 4.7214 5.2366 5.2388 6.7645 6.7656 7.0044 7.0078 7.1574 7.1587 8.0208 8.0210 8.3497 8.3508 9.0622 9.0714 9.3823 9.3920 k = 0.5921-0.2196-0.4837 ( 4874 PWs) bands (ev): -8.6742 -8.6741 -8.2996 -8.2996 -6.8459 -6.8456 -5.9334 -5.9331 0.2301 0.2316 0.6966 0.6981 1.6284 1.6443 2.0170 2.0292 2.4396 2.4444 2.8367 2.8396 3.1532 3.1555 3.3204 3.3214 3.9418 3.9423 4.4166 4.4194 4.7937 4.7989 5.2892 5.2914 6.7651 6.7662 6.9866 6.9899 7.1417 7.1430 8.0393 8.0395 8.3812 8.3824 8.9887 8.9973 9.3021 9.3112 k = 0.5864-0.2012-0.4507 ( 4878 PWs) bands (ev): -8.6990 -8.6989 -8.3239 -8.3238 -6.8676 -6.8673 -5.9425 -5.9422 0.2276 0.2289 0.6826 0.6839 1.7269 1.7417 2.1113 2.1227 2.4803 2.4850 2.8786 2.8812 3.1684 3.1705 3.3560 3.3569 3.9412 3.9417 4.4099 4.4122 4.8745 4.8791 5.3414 5.3435 6.7653 6.7664 6.9675 6.9706 7.1244 7.1256 8.0623 8.0625 8.4106 8.4119 8.9125 8.9207 9.2198 9.2283 k = 0.5806-0.1827-0.4177 ( 4878 PWs) bands (ev): -8.7224 -8.7222 -8.3468 -8.3467 -6.8880 -6.8878 -5.9512 -5.9509 0.2227 0.2239 0.6682 0.6692 1.8265 1.8402 2.2077 2.2183 2.5185 2.5230 2.9178 2.9201 3.1810 3.1831 3.3923 3.3933 3.9402 3.9407 4.3991 4.4011 4.9572 4.9613 5.3929 5.3949 6.7651 6.7663 6.9471 6.9501 7.1055 7.1066 8.0893 8.0896 8.4375 8.4390 8.8345 8.8425 9.1359 9.1440 k = 0.5748-0.1642-0.3846 ( 4874 PWs) bands (ev): -8.7443 -8.7442 -8.3683 -8.3682 -6.9073 -6.9071 -5.9595 -5.9593 0.2162 0.2172 0.6537 0.6546 1.9261 1.9389 2.3053 2.3149 2.5541 2.5586 2.9542 2.9563 3.1913 3.1933 3.4292 3.4301 3.9388 3.9392 4.3844 4.3862 5.0411 5.0448 5.4434 5.4453 6.7646 6.7658 6.9258 6.9287 7.0849 7.0859 8.1196 8.1200 8.4616 8.4634 8.7557 8.7636 9.0511 9.0588 k = 0.5691-0.1457-0.3516 ( 4878 PWs) bands (ev): -8.7648 -8.7647 -8.3883 -8.3883 -6.9253 -6.9251 -5.9673 -5.9671 0.2086 0.2094 0.6397 0.6404 2.0249 2.0366 2.4026 2.4112 2.5872 2.5918 2.9878 2.9897 3.1997 3.2017 3.4664 3.4674 3.9371 3.9375 4.3660 4.3675 5.1256 5.1290 5.4927 5.4946 6.7635 6.7648 6.9038 6.9066 7.0628 7.0637 8.1521 8.1528 8.4818 8.4845 8.6778 8.6860 8.9662 8.9736 k = 0.5633-0.1272-0.3186 ( 4878 PWs) bands (ev): -8.7838 -8.7837 -8.4070 -8.4069 -6.9420 -6.9418 -5.9747 -5.9745 0.2003 0.2010 0.6261 0.6267 2.1218 2.1325 2.4984 2.5058 2.6181 2.6230 3.0186 3.0204 3.2063 3.2083 3.5040 3.5049 3.9352 3.9356 4.3439 4.3453 5.2100 5.2132 5.5405 5.5423 6.7619 6.7632 6.8815 6.8841 7.0392 7.0401 8.1853 8.1864 8.4955 8.5000 8.6047 8.6140 8.8823 8.8894 k = 0.5576-0.1087-0.2856 ( 4878 PWs) bands (ev): -8.8012 -8.8011 -8.4241 -8.4240 -6.9574 -6.9572 -5.9815 -5.9814 0.1917 0.1924 0.6134 0.6139 2.2159 2.2255 2.5897 2.5958 2.6484 2.6547 3.0466 3.0483 3.2114 3.2135 3.5416 3.5425 3.9332 3.9335 4.3184 4.3197 5.2935 5.2964 5.5865 5.5881 6.7595 6.7609 6.8590 6.8615 7.0144 7.0152 8.2164 8.2180 8.4878 8.4953 8.5545 8.5646 8.8007 8.8076 k = 0.5518-0.0903-0.2526 ( 4880 PWs) bands (ev): -8.8171 -8.8170 -8.4397 -8.4396 -6.9715 -6.9713 -5.9878 -5.9876 0.1832 0.1838 0.6016 0.6020 2.3061 2.3147 2.6573 2.6606 2.6975 2.7048 3.0718 3.0736 3.2152 3.2175 3.5792 3.5801 3.9311 3.9314 4.2896 4.2909 5.3753 5.3779 5.6303 5.6318 6.7562 6.7576 6.8369 6.8393 6.9888 6.9895 8.2391 8.2417 8.4449 8.4521 8.5512 8.5574 8.7232 8.7300 k = 0.5461-0.0718-0.2196 ( 4876 PWs) bands (ev): -8.8313 -8.8313 -8.4537 -8.4536 -6.9841 -6.9839 -5.9935 -5.9934 0.1750 0.1755 0.5907 0.5911 2.3913 2.3989 2.6880 2.6886 2.7786 2.7830 3.0943 3.0963 3.2179 3.2204 3.6168 3.6177 3.9291 3.9293 4.2577 4.2590 5.4542 5.4567 5.6716 5.6731 6.7517 6.7532 6.8156 6.8178 6.9629 6.9635 8.2412 8.2445 8.4074 8.4152 8.5595 8.5646 8.6526 8.6598 k = 0.5403-0.0533-0.1865 ( 4872 PWs) bands (ev): -8.8440 -8.8439 -8.4661 -8.4661 -6.9953 -6.9952 -5.9986 -5.9985 0.1674 0.1678 0.5810 0.5813 2.4704 2.4769 2.7093 2.7102 2.8590 2.8615 3.1140 3.1166 3.2196 3.2224 3.6544 3.6553 3.9271 3.9273 4.2230 4.2243 5.5293 5.5315 5.7103 5.7116 6.7457 6.7472 6.7956 6.7975 6.9373 6.9378 8.2137 8.2162 8.3955 8.4025 8.5651 8.5732 8.5942 8.6039 k = 0.5345-0.0348-0.1535 ( 4870 PWs) bands (ev): -8.8550 -8.8549 -8.4769 -8.4769 -7.0050 -7.0049 -6.0031 -6.0029 0.1605 0.1608 0.5725 0.5727 2.5420 2.5475 2.7276 2.7286 2.9325 2.9348 3.1311 3.1346 3.2206 3.2237 3.6919 3.6929 3.9252 3.9254 4.1859 4.1872 5.5991 5.6010 5.7459 5.7471 6.7380 6.7394 6.7773 6.7789 6.9131 6.9135 8.1686 8.1701 8.3905 8.3957 8.5519 8.5571 8.5811 8.5855 k = 0.5288-0.0163-0.1205 ( 4868 PWs) bands (ev): -8.8643 -8.8643 -8.4861 -8.4861 -7.0133 -7.0132 -6.0069 -6.0068 0.1544 0.1547 0.5652 0.5653 2.6046 2.6091 2.7437 2.7446 2.9965 3.0008 3.1460 3.1506 3.2210 3.2245 3.7297 3.7308 3.9235 3.9237 4.1465 4.1479 5.6618 5.6634 5.7784 5.7794 6.7284 6.7296 6.7611 6.7622 6.8913 6.8916 8.1208 8.1217 8.3715 8.3745 8.5446 8.5472 8.5876 8.5891 k = 0.5230 0.0021-0.0875 ( 4870 PWs) bands (ev): -8.8720 -8.8720 -8.4936 -8.4936 -7.0201 -7.0201 -6.0100 -6.0099 0.1493 0.1495 0.5591 0.5593 2.6567 2.6602 2.7583 2.7591 3.0498 3.0568 3.1592 3.1652 3.2208 3.2247 3.7679 3.7691 3.9220 3.9222 4.1054 4.1068 5.7153 5.7165 5.8079 5.8086 6.7177 6.7185 6.7469 6.7476 6.8730 6.8732 8.0773 8.0778 8.3411 8.3424 8.5547 8.5559 8.5931 8.5938 k = 0.5173 0.0206-0.0545 ( 4858 PWs) bands (ev): -8.8780 -8.8779 -8.4995 -8.4995 -7.0255 -7.0254 -6.0124 -6.0124 0.1452 0.1454 0.5544 0.5545 2.6964 2.6988 2.7722 2.7727 3.0907 3.0998 3.1721 3.1790 3.2203 3.2246 3.8067 3.8081 3.9209 3.9211 4.0631 4.0646 5.7572 5.7581 5.8343 5.8347 6.7069 6.7075 6.7350 6.7353 6.8589 6.8590 8.0413 8.0416 8.3102 8.3108 8.5700 8.5705 8.5976 8.5981 k = 0.5115 0.0391-0.0214 ( 4860 PWs) bands (ev): -8.8822 -8.8822 -8.5037 -8.5037 -7.0292 -7.0292 -6.0142 -6.0142 0.1423 0.1424 0.5510 0.5511 2.7224 2.7239 2.7855 2.7857 3.1183 3.1269 3.1865 3.1919 3.2192 3.2237 3.8463 3.8479 3.9201 3.9204 4.0202 4.0216 5.7863 5.7868 5.8566 5.8567 6.6975 6.6978 6.7255 6.7256 6.8491 6.8492 8.0145 8.0147 8.2855 8.2857 8.5829 8.5831 8.6018 8.6021 k = 0.5058 0.0576 0.0116 ( 4858 PWs) bands (ev): -8.8848 -8.8848 -8.5062 -8.5062 -7.0315 -7.0315 -6.0152 -6.0152 0.1405 0.1406 0.5490 0.5490 2.7362 2.7368 2.7958 2.7958 3.1341 3.1390 3.2006 3.2023 3.2178 3.2216 3.8856 3.8874 3.9202 3.9208 3.9778 3.9791 5.8028 5.8030 5.8719 5.8719 6.6911 6.6912 6.7195 6.7195 6.8435 6.8435 7.9981 7.9982 8.2698 8.2699 8.5903 8.5903 8.6057 8.6059 k = 0.5000 0.0761 0.0446 ( 4854 PWs) bands (ev): -8.8857 -8.8857 -8.5070 -8.5070 -7.0323 -7.0323 -6.0156 -6.0156 0.1400 0.1400 0.5483 0.5483 2.7406 2.7406 2.7997 2.7997 3.1406 3.1406 3.2072 3.2072 3.2181 3.2181 3.9101 3.9101 3.9284 3.9284 3.9461 3.9461 5.8082 5.8082 5.8774 5.8774 6.6888 6.6888 6.7175 6.7175 6.8416 6.8416 7.9925 7.9925 8.2645 8.2645 8.5924 8.5924 8.6076 8.6076 k = 0.5000 0.0761 0.0446 ( 4854 PWs) bands (ev): -8.8857 -8.8857 -8.5070 -8.5070 -7.0323 -7.0323 -6.0156 -6.0156 0.1400 0.1400 0.5483 0.5483 2.7406 2.7406 2.7997 2.7997 3.1406 3.1406 3.2072 3.2072 3.2181 3.2181 3.9101 3.9101 3.9284 3.9284 3.9461 3.9461 5.8082 5.8082 5.8774 5.8774 6.6888 6.6888 6.7175 6.7175 6.8416 6.8416 7.9925 7.9925 8.2645 8.2645 8.5924 8.5924 8.6076 8.6076 k = 0.4643 0.0706 0.0414 ( 4866 PWs) bands (ev): -8.8857 -8.8857 -8.5069 -8.5069 -7.0326 -7.0326 -6.0153 -6.0153 0.1290 0.1290 0.5631 0.5631 2.7405 2.7405 2.7997 2.7997 3.1384 3.1384 3.2021 3.2021 3.2072 3.2072 3.9100 3.9100 3.9283 3.9283 3.9622 3.9622 5.8082 5.8082 5.8774 5.8774 6.6886 6.6886 6.7174 6.7174 6.8408 6.8408 7.9917 7.9917 8.2635 8.2635 8.5925 8.5925 8.6077 8.6077 k = 0.4286 0.0652 0.0382 ( 4890 PWs) bands (ev): -8.8860 -8.8860 -8.5064 -8.5064 -7.0334 -7.0334 -6.0145 -6.0145 0.1003 0.1003 0.6036 0.6036 2.7404 2.7404 2.7996 2.7996 3.1219 3.1219 3.1683 3.1683 3.2073 3.2073 3.9099 3.9099 3.9282 3.9282 4.0059 4.0059 5.8082 5.8082 5.8774 5.8774 6.6882 6.6882 6.7173 6.7173 6.8385 6.8385 7.9893 7.9893 8.2604 8.2604 8.5928 8.5928 8.6080 8.6080 k = 0.3929 0.0598 0.0350 ( 4890 PWs) bands (ev): -8.8864 -8.8864 -8.5057 -8.5057 -7.0347 -7.0347 -6.0132 -6.0132 0.0616 0.0616 0.6618 0.6618 2.7402 2.7402 2.7995 2.7995 3.0623 3.0623 3.1547 3.1547 3.2075 3.2075 3.9097 3.9097 3.9281 3.9281 4.0681 4.0681 5.8083 5.8083 5.8775 5.8775 6.6876 6.6876 6.7173 6.7173 6.8349 6.8349 7.9852 7.9852 8.2556 8.2556 8.5933 8.5933 8.6085 8.6085 k = 0.3571 0.0543 0.0319 ( 4896 PWs) bands (ev): -8.8869 -8.8869 -8.5047 -8.5047 -7.0364 -7.0364 -6.0115 -6.0115 0.0189 0.0189 0.7316 0.7316 2.7398 2.7398 2.7994 2.7994 2.9775 2.9775 3.1519 3.1519 3.2077 3.2077 3.9095 3.9095 3.9279 3.9279 4.1401 4.1401 5.8084 5.8084 5.8775 5.8775 6.6868 6.6868 6.7173 6.7173 6.8300 6.8300 7.9798 7.9798 8.2493 8.2493 8.5939 8.5939 8.6092 8.6092 k = 0.3214 0.0489 0.0287 ( 4896 PWs) bands (ev): -8.8875 -8.8875 -8.5035 -8.5035 -7.0385 -7.0385 -6.0094 -6.0094 -0.0239 -0.0239 0.8090 0.8090 2.7389 2.7389 2.7993 2.7993 2.8823 2.8823 3.1511 3.1511 3.2079 3.2079 3.9093 3.9093 3.9277 3.9277 4.2160 4.2160 5.8085 5.8085 5.8776 5.8776 6.6857 6.6857 6.7173 6.7173 6.8240 6.8240 7.9730 7.9730 8.2420 8.2420 8.5947 8.5948 8.6100 8.6100 k = 0.2857 0.0435 0.0255 ( 4879 PWs) bands (ev): -8.8881 -8.8881 -8.5022 -8.5022 -7.0409 -7.0409 -6.0071 -6.0071 -0.0648 -0.0648 0.8915 0.8915 2.7342 2.7342 2.7852 2.7852 2.7992 2.7992 3.1508 3.1508 3.2082 3.2082 3.9091 3.9091 3.9275 3.9275 4.2917 4.2917 5.8086 5.8086 5.8776 5.8776 6.6843 6.6843 6.7173 6.7173 6.8172 6.8172 7.9653 7.9653 8.2341 8.2341 8.5957 8.5957 8.6110 8.6110 k = 0.2500 0.0380 0.0223 ( 4882 PWs) bands (ev): -8.8888 -8.8888 -8.5008 -8.5008 -7.0433 -7.0433 -6.0046 -6.0046 -0.1026 -0.1026 0.9776 0.9776 2.6701 2.6701 2.7449 2.7449 2.7991 2.7991 3.1508 3.1508 3.2085 3.2085 3.9089 3.9089 3.9272 3.9272 4.3644 4.3644 5.8087 5.8087 5.8777 5.8777 6.6826 6.6826 6.7173 6.7173 6.8099 6.8099 7.9569 7.9569 8.2261 8.2261 8.5966 8.5966 8.6120 8.6120 k = 0.2143 0.0326 0.0191 ( 4876 PWs) bands (ev): -8.8895 -8.8895 -8.4994 -8.4994 -7.0457 -7.0457 -6.0022 -6.0022 -0.1363 -0.1363 1.0655 1.0655 2.5679 2.5679 2.7424 2.7424 2.7990 2.7990 3.1509 3.1509 3.2089 3.2089 3.9087 3.9087 3.9270 3.9270 4.4319 4.4319 5.8088 5.8088 5.8777 5.8777 6.6806 6.6806 6.7173 6.7173 6.8024 6.8024 7.9482 7.9482 8.2185 8.2185 8.5976 8.5976 8.6129 8.6129 k = 0.1786 0.0272 0.0159 ( 4864 PWs) bands (ev): -8.8901 -8.8901 -8.4981 -8.4981 -7.0480 -7.0480 -5.9999 -5.9999 -0.1655 -0.1655 1.1537 1.1537 2.4657 2.4657 2.7416 2.7416 2.7989 2.7989 3.1511 3.1511 3.2091 3.2091 3.9085 3.9085 3.9268 3.9268 4.4923 4.4923 5.8090 5.8090 5.8778 5.8778 6.6784 6.6784 6.7173 6.7173 6.7952 6.7952 7.9397 7.9397 8.2115 8.2115 8.5985 8.5985 8.6139 8.6139 k = 0.1429 0.0217 0.0127 ( 4876 PWs) bands (ev): -8.8907 -8.8907 -8.4969 -8.4969 -7.0501 -7.0501 -5.9979 -5.9979 -0.1898 -0.1898 1.2398 1.2398 2.3675 2.3675 2.7413 2.7413 2.7988 2.7988 3.1513 3.1513 3.2094 3.2094 3.9082 3.9082 3.9266 3.9266 4.5440 4.5440 5.8091 5.8091 5.8778 5.8778 6.6759 6.6759 6.7172 6.7172 6.7887 6.7887 7.9319 7.9319 8.2055 8.2055 8.5993 8.5993 8.6147 8.6147 k = 0.1071 0.0163 0.0096 ( 4882 PWs) bands (ev): -8.8912 -8.8912 -8.4960 -8.4960 -7.0518 -7.0518 -5.9962 -5.9962 -0.2090 -0.2090 1.3204 1.3204 2.2773 2.2773 2.7410 2.7410 2.7987 2.7987 3.1514 3.1514 3.2096 3.2096 3.9080 3.9080 3.9263 3.9263 4.5859 4.5859 5.8092 5.8092 5.8779 5.8779 6.6736 6.6736 6.7172 6.7172 6.7832 6.7832 7.9253 7.9253 8.2006 8.2006 8.6000 8.6000 8.6154 8.6154 k = 0.0714 0.0109 0.0064 ( 4879 PWs) bands (ev): -8.8916 -8.8916 -8.4952 -8.4952 -7.0531 -7.0531 -5.9949 -5.9949 -0.2228 -0.2228 1.3897 1.3897 2.2010 2.2010 2.7409 2.7409 2.7986 2.7986 3.1515 3.1515 3.2098 3.2098 3.9079 3.9079 3.9262 3.9262 4.6166 4.6166 5.8092 5.8092 5.8779 5.8779 6.6717 6.6717 6.7172 6.7172 6.7791 6.7791 7.9202 7.9202 8.1971 8.1971 8.6005 8.6005 8.6159 8.6159 k = 0.0357 0.0054 0.0032 ( 4879 PWs) bands (ev): -8.8918 -8.8918 -8.4948 -8.4948 -7.0539 -7.0539 -5.9941 -5.9941 -0.2311 -0.2311 1.4389 1.4389 2.1477 2.1477 2.7408 2.7408 2.7986 2.7986 3.1516 3.1516 3.2099 3.2099 3.9078 3.9078 3.9261 3.9261 4.6355 4.6355 5.8093 5.8093 5.8779 5.8779 6.6703 6.6703 6.7172 6.7172 6.7766 6.7766 7.9170 7.9170 8.1949 8.1949 8.6008 8.6008 8.6163 8.6163 k = 0.0000 0.0000 0.0000 ( 4891 PWs) bands (ev): -8.8919 -8.8919 -8.4946 -8.4946 -7.0541 -7.0541 -5.9939 -5.9939 -0.2339 -0.2339 1.4571 1.4571 2.1281 2.1281 2.7408 2.7408 2.7985 2.7985 3.1516 3.1516 3.2099 3.2099 3.9078 3.9078 3.9261 3.9261 4.6418 4.6418 5.8093 5.8093 5.8779 5.8779 6.6698 6.6698 6.7172 6.7172 6.7758 6.7758 7.9159 7.9159 8.1942 8.1942 8.6009 8.6009 8.6164 8.6164 k = 0.0000 0.0000 0.0000 ( 4891 PWs) bands (ev): -8.8919 -8.8919 -8.4946 -8.4946 -7.0541 -7.0541 -5.9939 -5.9939 -0.2339 -0.2339 1.4571 1.4571 2.1281 2.1281 2.7408 2.7408 2.7985 2.7985 3.1516 3.1516 3.2099 3.2099 3.9078 3.9078 3.9261 3.9261 4.6418 4.6418 5.8093 5.8093 5.8779 5.8779 6.6698 6.6698 6.7172 6.7172 6.7758 6.7758 7.9159 7.9159 8.1942 8.1942 8.6009 8.6009 8.6164 8.6164 k = 0.0057-0.0183-0.0327 ( 4883 PWs) bands (ev): -8.8910 -8.8910 -8.4938 -8.4938 -7.0534 -7.0534 -5.9936 -5.9935 -0.2329 -0.2329 1.4562 1.4566 2.1274 2.1283 2.7375 2.7378 2.7954 2.7954 3.1478 3.1485 3.2065 3.2065 3.9069 3.9071 3.9254 3.9254 4.6422 4.6425 5.8038 5.8042 5.8724 5.8724 6.6720 6.6721 6.7192 6.7193 6.7777 6.7777 7.9218 7.9219 8.2000 8.2004 8.5987 8.5987 8.6145 8.6145 k = 0.0114-0.0366-0.0653 ( 4881 PWs) bands (ev): -8.8885 -8.8885 -8.4914 -8.4914 -7.0511 -7.0511 -5.9926 -5.9925 -0.2301 -0.2301 1.4541 1.4549 2.1263 2.1281 2.7272 2.7277 2.7867 2.7868 3.1359 3.1375 3.1972 3.1974 3.9039 3.9044 3.9237 3.9238 4.6436 4.6443 5.7868 5.7877 5.8571 5.8572 6.6781 6.6784 6.7252 6.7253 6.7837 6.7837 7.9392 7.9395 8.2177 8.2185 8.5906 8.5906 8.6103 8.6104 k = 0.0171-0.0548-0.0980 ( 4887 PWs) bands (ev): -8.8843 -8.8843 -8.4873 -8.4873 -7.0474 -7.0473 -5.9909 -5.9909 -0.2254 -0.2253 1.4506 1.4517 2.1245 2.1273 2.7084 2.7092 2.7746 2.7748 3.1140 3.1164 3.1846 3.1852 3.8977 3.8985 3.9224 3.9226 4.6458 4.6469 5.7568 5.7583 5.8350 5.8355 6.6869 6.6875 6.7344 6.7347 6.7940 6.7940 7.9679 7.9684 8.2468 8.2480 8.5751 8.5753 8.6058 8.6059 k = 0.0228-0.0731-0.1306 ( 4885 PWs) bands (ev): -8.8784 -8.8784 -8.4816 -8.4816 -7.0421 -7.0420 -5.9887 -5.9886 -0.2188 -0.2187 1.4455 1.4470 2.1218 2.1257 2.6802 2.6810 2.7609 2.7612 3.0806 3.0838 3.1710 3.1719 3.8879 3.8889 3.9221 3.9223 4.6486 4.6501 5.7131 5.7153 5.8092 5.8100 6.6972 6.6980 6.7463 6.7470 6.8087 6.8089 8.0071 8.0077 8.2866 8.2882 8.5532 8.5534 8.6008 8.6010 k = 0.0285-0.0914-0.1633 ( 4883 PWs) bands (ev): -8.8709 -8.8709 -8.4743 -8.4743 -7.0353 -7.0352 -5.9857 -5.9857 -0.2104 -0.2102 1.4387 1.4406 2.1175 2.1228 2.6433 2.6437 2.7461 2.7465 3.0365 3.0403 3.1565 3.1578 3.8749 3.8761 3.9226 3.9229 4.6517 4.6535 5.6573 5.6601 5.7805 5.7815 6.7076 6.7087 6.7603 6.7616 6.8276 6.8279 8.0558 8.0567 8.3360 8.3379 8.5262 8.5264 8.5948 8.5950 k = 0.0342-0.1097-0.1959 ( 4879 PWs) bands (ev): -8.8617 -8.8617 -8.4654 -8.4654 -7.0271 -7.0269 -5.9822 -5.9821 -0.2002 -0.2000 1.4298 1.4322 2.1110 2.1179 2.5993 2.5996 2.7298 2.7302 2.9834 2.9876 3.1408 3.1424 3.8594 3.8606 3.9237 3.9240 4.6546 4.6568 5.5916 5.5949 5.7488 5.7500 6.7173 6.7186 6.7764 6.7781 6.8499 6.8504 8.1131 8.1142 8.3933 8.3951 8.4963 8.4965 8.5872 8.5876 k = 0.0399-0.1279-0.2286 ( 4873 PWs) bands (ev): -8.8509 -8.8508 -8.4550 -8.4549 -7.0173 -7.0172 -5.9781 -5.9779 -0.1881 -0.1879 1.4184 1.4213 2.1012 2.1101 2.5500 2.5516 2.7115 2.7119 2.9232 2.9276 3.1233 3.1251 3.8418 3.8431 3.9252 3.9255 4.6569 4.6595 5.5183 5.5220 5.7141 5.7155 6.7257 6.7272 6.7945 6.7966 6.8746 6.8753 8.1776 8.1788 8.4428 8.4452 8.4766 8.4810 8.5780 8.5784 k = 0.0455-0.1462-0.2612 ( 4869 PWs) bands (ev): -8.8385 -8.8384 -8.4429 -8.4429 -7.0062 -7.0060 -5.9733 -5.9732 -0.1744 -0.1741 1.4042 1.4075 2.0864 2.0978 2.4985 2.5020 2.6904 2.6908 2.8580 2.8623 3.1037 3.1057 3.8225 3.8238 3.9268 3.9272 4.6582 4.6613 5.4388 5.4431 5.6765 5.6779 6.7329 6.7344 6.8142 6.8166 6.9008 6.9015 8.2477 8.2487 8.4203 8.4230 8.5360 8.5404 8.5668 8.5677 k = 0.0512-0.1645-0.2939 ( 4867 PWs) bands (ev): -8.8244 -8.8244 -8.4293 -8.4293 -6.9936 -6.9934 -5.9680 -5.9679 -0.1590 -0.1586 1.3864 1.3903 2.0648 2.0791 2.4479 2.4540 2.6653 2.6661 2.7904 2.7943 3.0819 3.0840 3.8019 3.8033 3.9286 3.9291 4.6581 4.6618 5.3548 5.3596 5.6362 5.6377 6.7389 6.7404 6.8353 6.8379 6.9274 6.9283 8.3181 8.3193 8.3891 8.3939 8.5531 8.5536 8.6124 8.6173 k = 0.0569-0.1828-0.3266 ( 4867 PWs) bands (ev): -8.8088 -8.8087 -8.4143 -8.4142 -6.9796 -6.9794 -5.9622 -5.9620 -0.1420 -0.1416 1.3645 1.3689 2.0343 2.0516 2.4011 2.4103 2.6337 2.6353 2.7249 2.7278 3.0576 3.0599 3.7805 3.7819 3.9304 3.9309 4.6562 4.6605 5.2671 5.2727 5.5934 5.5951 6.7438 6.7453 6.8572 6.8600 6.9541 6.9551 8.3360 8.3386 8.4130 8.4195 8.5376 8.5381 8.6926 8.6977 k = 0.0626-0.2011-0.3592 ( 4867 PWs) bands (ev): -8.7917 -8.7916 -8.3977 -8.3976 -6.9643 -6.9641 -5.9558 -5.9557 -0.1234 -0.1230 1.3377 1.3425 1.9936 2.0137 2.3604 2.3729 2.5902 2.5928 2.6685 2.6704 3.0310 3.0334 3.7584 3.7599 3.9322 3.9328 4.6521 4.6573 5.1769 5.1833 5.5486 5.5503 6.7479 6.7493 6.8795 6.8824 6.9803 6.9813 8.3060 8.3069 8.4905 8.4958 8.5198 8.5210 8.7754 8.7809 k = 0.0683-0.2193-0.3919 ( 4871 PWs) bands (ev): -8.7730 -8.7729 -8.3796 -8.3796 -6.9476 -6.9474 -5.9490 -5.9488 -0.1035 -0.1030 1.3052 1.3104 1.9430 1.9649 2.3257 2.3414 2.5337 2.5360 2.6253 2.6270 3.0019 3.0044 3.7361 3.7376 3.9339 3.9345 4.6455 4.6518 5.0848 5.0924 5.5019 5.5037 6.7513 6.7526 6.9019 6.9050 7.0057 7.0068 8.2731 8.2736 8.4985 8.4993 8.5744 8.5795 8.8595 8.8654 k = 0.0740-0.2376-0.4245 ( 4863 PWs) bands (ev): -8.7529 -8.7528 -8.3602 -8.3601 -6.9296 -6.9294 -5.9417 -5.9415 -0.0824 -0.0818 1.2662 1.2716 1.8840 1.9068 2.2947 2.3134 2.4730 2.4743 2.5896 2.5918 2.9704 2.9731 3.7138 3.7153 3.9354 3.9360 4.6358 4.6437 4.9916 5.0008 5.4538 5.4556 6.7540 6.7552 6.9241 6.9273 7.0302 7.0313 8.2417 8.2421 8.4758 8.4765 8.6581 8.6634 8.9438 8.9500 k = 0.0797-0.2559-0.4572 ( 4863 PWs) bands (ev): -8.7313 -8.7312 -8.3393 -8.3393 -6.9104 -6.9101 -5.9340 -5.9338 -0.0602 -0.0595 1.2201 1.2257 1.8188 1.8415 2.2629 2.2840 2.4157 2.4189 2.5565 2.5594 2.9366 2.9393 3.6917 3.6932 3.9366 3.9373 4.6226 4.6329 4.8981 4.9097 5.4044 5.4063 6.7561 6.7573 6.9458 6.9490 7.0535 7.0546 8.2127 8.2131 8.4506 8.4513 8.7417 8.7474 9.0273 9.0338 k = 0.0854-0.2742-0.4898 ( 4863 PWs) bands (ev): -8.7083 -8.7081 -8.3172 -8.3171 -6.8899 -6.8897 -5.9260 -5.9257 -0.0371 -0.0363 1.1667 1.1721 1.7491 1.7709 2.2263 2.2481 2.3689 2.3742 2.5245 2.5286 2.9006 2.9033 3.6699 3.6715 3.9374 3.9382 4.6047 4.6190 4.8048 4.8203 5.3541 5.3560 6.7578 6.7589 6.9666 6.9700 7.0755 7.0766 8.1867 8.1873 8.4230 8.4238 8.8243 8.8305 9.1092 9.1160 k = 0.0911-0.2925-0.5225 ( 4867 PWs) bands (ev): -8.6839 -8.6838 -8.2937 -8.2936 -6.8683 -6.8680 -5.9176 -5.9173 -0.0135 -0.0125 1.1060 1.1111 1.6764 1.6967 2.1848 2.2049 2.3327 2.3396 2.4937 2.4995 2.8625 2.8652 3.6488 3.6503 3.9378 3.9386 4.5800 4.6014 4.7130 4.7356 5.3031 5.3050 6.7591 6.7601 6.9864 6.9899 7.0961 7.0974 8.1643 8.1649 8.3934 8.3942 8.9052 8.9119 9.1886 9.1958 k = 0.0968-0.3107-0.5551 ( 4863 PWs) bands (ev): -8.6582 -8.6581 -8.2689 -8.2688 -6.8456 -6.8453 -5.9089 -5.9086 0.0103 0.0115 1.0386 1.0430 1.6013 1.6197 2.1417 2.1591 2.3014 2.3102 2.4653 2.4729 2.8224 2.8251 3.6283 3.6299 3.9375 3.9385 4.5430 4.5764 4.6266 4.6613 5.2516 5.2536 6.7600 6.7610 7.0050 7.0086 7.1154 7.1167 8.1455 8.1463 8.3619 8.3628 8.9837 8.9911 9.2649 9.2723 k = 0.1025-0.3290-0.5878 ( 4869 PWs) bands (ev): -8.6313 -8.6311 -8.2430 -8.2429 -6.8218 -6.8214 -5.8999 -5.8996 0.0339 0.0353 0.9653 0.9689 1.5248 1.5410 2.1006 2.1153 2.2695 2.2802 2.4403 2.4497 2.7807 2.7833 3.6087 3.6102 3.9366 3.9377 4.4863 4.5179 4.5724 4.6053 5.2000 5.2020 6.7607 6.7616 7.0222 7.0260 7.1333 7.1346 8.1306 8.1315 8.3287 8.3297 9.0593 9.0676 9.3370 9.3445 k = 0.1082-0.3473-0.6205 ( 4863 PWs) bands (ev): -8.6031 -8.6030 -8.2159 -8.2158 -6.7969 -6.7966 -5.8908 -5.8904 0.0564 0.0582 0.8872 0.8900 1.4476 1.4615 2.0634 2.0757 2.2338 2.2461 2.4189 2.4297 2.7378 2.7404 3.5899 3.5914 3.9349 3.9361 4.4136 4.4339 4.5429 4.5644 5.1483 5.1505 6.7611 6.7619 7.0379 7.0418 7.1497 7.1511 8.1195 8.1206 8.2943 8.2953 9.1311 9.1405 9.4038 9.4111 k = 0.1139-0.3656-0.6531 ( 4869 PWs) bands (ev): -8.5738 -8.5737 -8.1878 -8.1877 -6.7712 -6.7708 -5.8815 -5.8811 0.0772 0.0794 0.8057 0.8076 1.3707 1.3824 2.0305 2.0409 2.1934 2.2068 2.4001 2.4118 2.6943 2.6968 3.5721 3.5736 3.9323 3.9336 4.3349 4.3488 4.5141 4.5293 5.0970 5.0992 6.7612 6.7621 7.0519 7.0559 7.1645 7.1661 8.1121 8.1135 8.2588 8.2600 9.1978 9.2087 9.4631 9.4695 k = 0.1196-0.3838-0.6858 ( 4869 PWs) bands (ev): -8.5434 -8.5433 -8.1586 -8.1585 -6.7445 -6.7441 -5.8720 -5.8717 0.0949 0.0977 0.7218 0.7234 1.2955 1.3052 2.0018 2.0107 2.1485 2.1628 2.3817 2.3943 2.6509 2.6535 3.5552 3.5566 3.9286 3.9300 4.2555 4.2659 4.4834 4.4951 5.0460 5.0483 6.7613 6.7621 7.0642 7.0684 7.1779 7.1796 8.1082 8.1101 8.2226 8.2242 9.2572 9.2702 9.5112 9.5160 k = 0.1253-0.4021-0.7184 ( 4869 PWs) bands (ev): -8.5120 -8.5119 -8.1285 -8.1284 -6.7170 -6.7166 -5.8626 -5.8622 0.1079 0.1115 0.6367 0.6392 1.2239 1.2317 1.9765 1.9845 2.0998 2.1150 2.3614 2.3747 2.6087 2.6117 3.5392 3.5406 3.9237 3.9253 4.1779 4.1860 4.4506 4.4600 4.9957 4.9980 6.7612 6.7620 7.0748 7.0792 7.1896 7.1915 8.1072 8.1101 8.1861 8.1885 9.3058 9.3209 9.5446 9.5499 k = 0.1310-0.4204-0.7511 ( 4863 PWs) bands (ev): -8.4797 -8.4795 -8.0975 -8.0974 -6.6888 -6.6884 -5.8531 -5.8527 0.1141 0.1188 0.5522 0.5564 1.1577 1.1639 1.9534 1.9614 2.0482 2.0649 2.3368 2.3507 2.5692 2.5726 3.5240 3.5253 3.9172 3.9191 4.1033 4.1098 4.4155 4.4234 4.9462 4.9486 6.7611 6.7618 7.0837 7.0883 7.1998 7.2019 8.1073 8.1129 8.1500 8.1548 9.3398 9.3564 9.5731 9.5800 k = 0.1366-0.4387-0.7837 ( 4859 PWs) bands (ev): -8.4465 -8.4463 -8.0657 -8.0656 -6.6599 -6.6594 -5.8437 -5.8432 0.1105 0.1168 0.4704 0.4766 1.0992 1.1040 1.9302 1.9395 1.9954 2.0147 2.3060 2.3203 2.5336 2.5373 3.5096 3.5107 3.9088 3.9111 4.0329 4.0382 4.3786 4.3854 4.8978 4.9002 6.7610 6.7616 7.0909 7.0957 7.2084 7.2107 8.0991 8.1094 8.1232 8.1326 9.3589 9.3752 9.6055 9.6137 k = 0.1423-0.4570-0.8164 ( 4861 PWs) bands (ev): -8.4125 -8.4123 -8.0332 -8.0331 -6.6303 -6.6299 -5.8343 -5.8339 0.0941 0.1022 0.3932 0.4018 1.0508 1.0545 1.9012 1.9118 1.9489 1.9699 2.2680 2.2823 2.5026 2.5062 3.4956 3.4966 3.8968 3.8998 3.9685 3.9728 4.3399 4.3459 4.8504 4.8529 6.7608 6.7614 7.0966 7.1016 7.2153 7.2178 8.0715 8.0764 8.1290 8.1329 9.3668 9.3818 9.6228 9.6356 k = 0.1480-0.4752-0.8490 ( 4861 PWs) bands (ev): -8.3778 -8.3776 -8.0001 -7.9999 -6.6003 -6.5998 -5.8251 -5.8247 0.0624 0.0722 0.3226 0.3332 1.0145 1.0173 1.8582 1.8639 1.9230 1.9384 2.2232 2.2373 2.4753 2.4786 3.4820 3.4827 3.8738 3.8780 3.9180 3.9211 4.2997 4.3050 4.8044 4.8070 6.7607 6.7613 7.1008 7.1060 7.2205 7.2232 8.0387 8.0421 8.1391 8.1414 9.3686 9.3819 9.6236 9.6358 k = 0.1537-0.4935-0.8817 ( 4853 PWs) bands (ev): -8.3426 -8.3423 -7.9665 -7.9663 -6.5698 -6.5693 -5.8161 -5.8156 0.0154 0.0263 0.2586 0.2704 0.9915 0.9936 1.8020 1.8063 1.9079 1.9187 2.1726 2.1863 2.4503 2.4532 3.4684 3.4689 3.8299 3.8333 3.8931 3.8942 4.2583 4.2631 4.7599 4.7625 6.7607 6.7613 7.1038 7.1092 7.2241 7.2271 8.0061 8.0088 8.1509 8.1525 9.3676 9.3792 9.6194 9.6299 k = 0.1594-0.5118-0.9144 ( 4859 PWs) bands (ev): -8.3068 -8.3065 -7.9324 -7.9322 -6.5390 -6.5385 -5.8074 -5.8069 -0.0438 -0.0327 0.1989 0.2110 0.9820 0.9837 1.7400 1.7453 1.8960 1.9046 2.1177 2.1310 2.4261 2.4285 3.4544 3.4550 3.7800 3.7825 3.8771 3.8773 4.2160 4.2204 4.7170 4.7196 6.7608 6.7614 7.1054 7.1111 7.2260 7.2292 7.9745 7.9769 8.1637 8.1650 9.3654 9.3756 9.6141 9.6228 k = 0.1651-0.5301-0.9470 ( 4859 PWs) bands (ev): -8.2706 -8.2703 -7.8980 -7.8978 -6.5080 -6.5074 -5.7990 -5.7984 -0.1109 -0.1001 0.1405 0.1522 0.9850 0.9864 1.6757 1.6819 1.8857 1.8932 2.0597 2.0729 2.4014 2.4034 3.4397 3.4406 3.7328 3.7345 3.8613 3.8617 4.1732 4.1772 4.6758 4.6785 6.7610 6.7616 7.1061 7.1120 7.2262 7.2298 7.9445 7.9468 8.1771 8.1783 9.3629 9.3716 9.6093 9.6162 k = 0.1708-0.5483-0.9797 ( 4861 PWs) bands (ev): -8.2342 -8.2338 -7.8634 -7.8631 -6.4767 -6.4762 -5.7909 -5.7903 -0.1821 -0.1716 0.0812 0.0924 0.9986 0.9999 1.6102 1.6169 1.8755 1.8826 2.0005 2.0136 2.3755 2.3771 3.4239 3.4254 3.6898 3.6909 3.8447 3.8452 4.1301 4.1338 4.6366 4.6392 6.7614 6.7620 7.1058 7.1119 7.2250 7.2289 7.9163 7.9185 8.1906 8.1919 9.3603 9.3676 9.6063 9.6114 k = 0.1765-0.5666-1.0123 ( 4865 PWs) bands (ev): -8.1975 -8.1972 -7.8286 -7.8283 -6.4454 -6.4448 -5.7831 -5.7825 -0.2546 -0.2445 0.0207 0.0314 1.0207 1.0220 1.5440 1.5510 1.8627 1.8693 1.9438 1.9565 2.3479 2.3493 3.4067 3.4088 3.6509 3.6520 3.8270 3.8275 4.0870 4.0905 4.5994 4.6020 6.7620 6.7627 7.1048 7.1111 7.2224 7.2266 7.8899 7.8922 8.2037 8.2051 9.3575 9.3633 9.6057 9.6090 k = 0.1822-0.5849-1.0450 ( 4863 PWs) bands (ev): -8.1608 -8.1604 -7.7939 -7.7936 -6.4142 -6.4135 -5.7758 -5.7752 -0.3268 -0.3170 -0.0406 -0.0303 1.0490 1.0506 1.4779 1.4850 1.8371 1.8410 1.9029 1.9117 2.3186 2.3198 3.3878 3.3906 3.6160 3.6176 3.8081 3.8086 4.0444 4.0477 4.5644 4.5670 6.7629 6.7635 7.1031 7.1096 7.2186 7.2231 7.8656 7.8679 8.2162 8.2177 9.3540 9.3585 9.6079 9.6095 k = 0.1879-0.6032-1.0776 ( 4865 PWs) bands (ev): -8.1242 -8.1238 -7.7593 -7.7589 -6.3830 -6.3823 -5.7689 -5.7683 -0.3976 -0.3878 -0.1020 -0.0919 1.0809 1.0831 1.4132 1.4201 1.7857 1.7909 1.8870 1.8903 2.2876 2.2886 3.3670 3.3704 3.5848 3.5871 3.7880 3.7885 4.0025 4.0056 4.5316 4.5342 6.7639 6.7646 7.1009 7.1075 7.2139 7.2186 7.8432 7.8455 8.2276 8.2292 9.3496 9.3529 9.6130 9.6134 k = 0.1936-0.6215-1.1103 ( 4857 PWs) bands (ev): -8.0878 -8.0873 -7.7249 -7.7245 -6.3521 -6.3514 -5.7626 -5.7619 -0.4661 -0.4563 -0.1627 -0.1527 1.1123 1.1157 1.3527 1.3589 1.7231 1.7301 1.8812 1.8827 2.2551 2.2561 3.3440 3.3479 3.5567 3.5596 3.7670 3.7675 3.9617 3.9647 4.5012 4.5037 6.7651 6.7659 7.0983 7.1051 7.2086 7.2134 7.8226 7.8250 8.2375 8.2392 9.3441 9.3464 9.6202 9.6217 k = 0.1993-0.6397-1.1429 ( 4853 PWs) bands (ev): -8.0517 -8.0511 -7.6909 -7.6904 -6.3215 -6.3208 -5.7567 -5.7560 -0.5319 -0.5220 -0.2219 -0.2119 1.1334 1.1397 1.3050 1.3097 1.6579 1.6656 1.8791 1.8803 2.2216 2.2225 3.3186 3.3228 3.5311 3.5345 3.7452 3.7459 3.9221 3.9252 4.4731 4.4756 6.7666 6.7673 7.0955 7.1022 7.2029 7.2078 7.8038 7.8063 8.2456 8.2475 9.3372 9.3389 9.6305 9.6332 k = 0.2050-0.6580-1.1756 ( 4851 PWs) bands (ev): -8.0160 -8.0154 -7.6573 -7.6569 -6.2913 -6.2906 -5.7514 -5.7506 -0.5945 -0.5844 -0.2790 -0.2689 1.1235 1.1338 1.2886 1.2937 1.5925 1.6003 1.8794 1.8806 2.1874 2.1884 3.2907 3.2950 3.5071 3.5107 3.7230 3.7239 3.8842 3.8873 4.4474 4.4499 6.7681 6.7690 7.0926 7.0992 7.1972 7.2020 7.7866 7.7892 8.2517 8.2536 9.3292 9.3306 9.6438 9.6474 k = 0.2107-0.6763-1.2083 ( 4851 PWs) bands (ev): -7.9809 -7.9803 -7.6244 -7.6239 -6.2617 -6.2609 -5.7466 -5.7458 -0.6536 -0.6433 -0.3336 -0.3234 1.0792 1.0909 1.3073 1.3137 1.5290 1.5364 1.8818 1.8830 2.1532 2.1541 3.2601 3.2644 3.4838 3.4877 3.7008 3.7019 3.8479 3.8512 4.4241 4.4264 6.7699 6.7708 7.0897 7.0961 7.1916 7.1963 7.7709 7.7736 8.2554 8.2574 9.3202 9.3218 9.6596 9.6639 k = 0.2164-0.6946-1.2409 ( 4853 PWs) bands (ev): -7.9466 -7.9459 -7.5922 -7.5917 -6.2326 -6.2318 -5.7423 -5.7415 -0.7090 -0.6983 -0.3852 -0.3747 1.0196 1.0316 1.3350 1.3444 1.4735 1.4797 1.8861 1.8872 2.1193 2.1203 3.2268 3.2310 3.4606 3.4646 3.6791 3.6804 3.8135 3.8169 4.4031 4.4053 6.7718 6.7727 7.0870 7.0930 7.1865 7.1909 7.7565 7.7593 8.2566 8.2587 9.3109 9.3127 9.6773 9.6820 k = 0.2221-0.7129-1.2736 ( 4853 PWs) bands (ev): -7.9131 -7.9124 -7.5609 -7.5603 -6.2043 -6.2035 -5.7386 -5.7378 -0.7604 -0.7494 -0.4336 -0.4227 0.9550 0.9671 1.3352 1.3494 1.4512 1.4567 1.8922 1.8932 2.0864 2.0873 3.1908 3.1948 3.4368 3.4408 3.6583 3.6597 3.7810 3.7844 4.3842 4.3863 6.7737 6.7747 7.0846 7.0901 7.1821 7.1860 7.7432 7.7461 8.2550 8.2572 9.3019 9.3037 9.6961 9.7009 k = 0.2277-0.7311-1.3062 ( 4849 PWs) bands (ev): -7.8806 -7.8799 -7.5306 -7.5299 -6.1769 -6.1759 -5.7355 -5.7346 -0.8077 -0.7963 -0.4783 -0.4671 0.8885 0.9009 1.2904 1.3044 1.4803 1.4838 1.9000 1.9010 2.0547 2.0556 3.1523 3.1560 3.4117 3.4158 3.6387 3.6402 3.7502 3.7537 4.3672 4.3693 6.7758 6.7768 7.0826 7.0875 7.1787 7.1820 7.7309 7.7340 8.2506 8.2528 9.2936 9.2955 9.7151 9.7199 k = 0.2334-0.7494-1.3389 ( 4853 PWs) bands (ev): -7.8493 -7.8485 -7.5013 -7.5006 -6.1503 -6.1493 -5.7329 -5.7319 -0.8508 -0.8389 -0.5193 -0.5076 0.8216 0.8342 1.2302 1.2436 1.5266 1.5288 1.9096 1.9105 2.0249 2.0257 3.1115 3.1149 3.3853 3.3895 3.6205 3.6221 3.7213 3.7247 4.3521 4.3540 6.7778 6.7789 7.0812 7.0852 7.1761 7.1787 7.7196 7.7227 8.2433 8.2455 9.2866 9.2886 9.7333 9.7379 k = 0.2391-0.7677-1.3715 ( 4857 PWs) bands (ev): -7.8192 -7.8183 -7.4733 -7.4726 -6.1247 -6.1237 -5.7308 -5.7298 -0.8896 -0.8771 -0.5562 -0.5440 0.7549 0.7678 1.1666 1.1799 1.5769 1.5786 1.9208 1.9217 1.9973 1.9981 3.0685 3.0716 3.3574 3.3617 3.6038 3.6054 3.6939 3.6972 4.3386 4.3404 6.7799 6.7809 7.0805 7.0836 7.1746 7.1764 7.7091 7.7124 8.2330 8.2352 9.2816 9.2835 9.7493 9.7537 k = 0.2448-0.7860-1.4042 ( 4855 PWs) bands (ev): -7.7905 -7.7896 -7.4466 -7.4458 -6.1002 -6.0991 -5.7292 -5.7281 -0.9240 -0.9109 -0.5892 -0.5764 0.6887 0.7021 1.1025 1.1159 1.6283 1.6298 1.9331 1.9343 1.9726 1.9735 3.0238 3.0267 3.3282 3.3326 3.5883 3.5901 3.6682 3.6711 4.3264 4.3281 6.7819 6.7830 7.0804 7.0826 7.1739 7.1752 7.6995 7.7028 8.2198 8.2220 9.2790 9.2807 9.7617 9.7656 k = 0.2505-0.8042-1.4368 ( 4845 PWs) bands (ev): -7.7633 -7.7623 -7.4214 -7.4205 -6.0769 -6.0758 -5.7281 -5.7269 -0.9540 -0.9402 -0.6179 -0.6046 0.6235 0.6373 1.0388 1.0525 1.6794 1.6810 1.9405 1.9445 1.9547 1.9585 2.9776 2.9803 3.2982 3.3027 3.5739 3.5759 3.6438 3.6464 4.3154 4.3170 6.7840 6.7851 7.0811 7.0824 7.1740 7.1753 7.6907 7.6941 8.2038 8.2061 9.2792 9.2808 9.7683 9.7718 k = 0.2562-0.8225-1.4695 ( 4843 PWs) bands (ev): -7.7377 -7.7366 -7.3977 -7.3967 -6.0549 -6.0536 -5.7274 -5.7261 -0.9796 -0.9651 -0.6425 -0.6285 0.5595 0.5738 0.9761 0.9901 1.7294 1.7313 1.9272 1.9292 1.9669 1.9691 2.9304 2.9328 3.2679 3.2724 3.5603 3.5626 3.6208 3.6230 4.3052 4.3067 6.7860 6.7871 7.0823 7.0832 7.1745 7.1766 7.6829 7.6863 8.1852 8.1875 9.2827 9.2842 9.7674 9.7704 k = 0.2619-0.8408-1.5021 ( 4843 PWs) bands (ev): -7.7138 -7.7127 -7.3755 -7.3746 -6.0341 -6.0328 -5.7271 -5.7257 -1.0008 -0.9856 -0.6630 -0.6482 0.4969 0.5118 0.9147 0.9292 1.7775 1.7800 1.9121 1.9134 1.9845 1.9867 2.8825 2.8847 3.2377 3.2422 3.5473 3.5500 3.5990 3.6008 4.2958 4.2972 6.7881 6.7892 7.0837 7.0852 7.1758 7.1788 7.6759 7.6794 8.1642 8.1664 9.2898 9.2910 9.7576 9.7602 k = 0.2676-0.8591-1.5348 ( 4837 PWs) bands (ev): -7.6916 -7.6905 -7.3551 -7.3540 -6.0148 -6.0134 -5.7270 -5.7255 -1.0178 -1.0018 -0.6793 -0.6638 0.4360 0.4515 0.8550 0.8700 1.8226 1.8261 1.9005 1.9011 2.0038 2.0063 2.8342 2.8363 3.2085 3.2129 3.5346 3.5379 3.5784 3.5799 4.2868 4.2882 6.7903 6.7913 7.0855 7.0881 7.1777 7.1817 7.6701 7.6736 8.1411 8.1434 9.3006 9.3017 9.7393 9.7414 k = 0.2733-0.8774-1.5675 ( 4835 PWs) bands (ev): -7.6713 -7.6701 -7.3363 -7.3353 -5.9970 -5.9955 -5.7273 -5.7256 -1.0307 -1.0138 -0.6917 -0.6754 0.3772 0.3933 0.7973 0.8129 1.8604 1.8663 1.8952 1.8966 2.0244 2.0275 2.7860 2.7880 3.1807 3.1852 3.5221 3.5259 3.5588 3.5602 4.2782 4.2795 6.7926 6.7935 7.0879 7.0915 7.1800 7.1851 7.6655 7.6690 8.1163 8.1185 9.3153 9.3162 9.7141 9.7157 k = 0.2790-0.8956-1.6001 ( 4837 PWs) bands (ev): -7.6530 -7.6517 -7.3194 -7.3182 -5.9807 -5.9791 -5.7277 -5.7259 -1.0397 -1.0219 -0.7004 -0.6832 0.3207 0.3375 0.7420 0.7582 1.8738 1.8786 1.9169 1.9174 2.0460 2.0498 2.7383 2.7402 3.1552 3.1596 3.5097 3.5142 3.5401 3.5419 4.2698 4.2710 6.7949 6.7958 7.0908 7.0953 7.1827 7.1889 7.6623 7.6659 8.0901 8.0923 9.3341 9.3347 9.6836 9.6848 k = 0.2847-0.9139-1.6328 ( 4835 PWs) bands (ev): -7.6365 -7.6352 -7.3042 -7.3030 -5.9661 -5.9643 -5.7283 -5.7264 -1.0451 -1.0263 -0.7056 -0.6874 0.2670 0.2845 0.6894 0.7063 1.8737 1.8772 1.9502 1.9523 2.0684 2.0729 2.6917 2.6935 3.1326 3.1370 3.4973 3.5025 3.5224 3.5249 4.2614 4.2626 6.7974 6.7982 7.0940 7.0994 7.1856 7.1927 7.6607 7.6643 8.0629 8.0652 9.3568 9.3572 9.6495 9.6503 k = 0.2904-0.9322-1.6654 ( 4835 PWs) bands (ev): -7.6220 -7.6207 -7.2908 -7.2896 -5.9531 -5.9512 -5.7289 -5.7268 -1.0472 -1.0275 -0.7076 -0.6885 0.2164 0.2347 0.6399 0.6575 1.8742 1.8772 1.9818 1.9847 2.0910 2.0960 2.6466 2.6483 3.1136 3.1179 3.4849 3.4909 3.5058 3.5091 4.2531 4.2542 6.8000 6.8007 7.0973 7.1037 7.1884 7.1964 7.6611 7.6646 8.0351 8.0375 9.3834 9.3837 9.6131 9.6134 k = 0.2961-0.9505-1.6981 ( 4830 PWs) bands (ev): -7.6095 -7.6081 -7.2793 -7.2781 -5.9418 -5.9398 -5.7295 -5.7273 -1.0466 -1.0258 -0.7069 -0.6869 0.1696 0.1887 0.5942 0.6125 1.8765 1.8795 2.0099 2.0129 2.1131 2.1184 2.6039 2.6057 3.0988 3.1029 3.4727 3.4794 3.4904 3.4944 4.2447 4.2457 6.8027 6.8034 7.1007 7.1079 7.1909 7.1998 7.6635 7.6670 8.0073 8.0098 9.4132 9.4142 9.5749 9.5755 k = 0.3018-0.9688-1.7307 ( 4828 PWs) bands (ev): -7.5990 -7.5975 -7.2696 -7.2683 -5.9323 -5.9301 -5.7300 -5.7277 -1.0438 -1.0219 -0.7041 -0.6831 0.1271 0.1470 0.5526 0.5717 1.8806 1.8835 2.0340 2.0367 2.1336 2.1387 2.5649 2.5666 3.0885 3.0926 3.4609 3.4678 3.4763 3.4808 4.2363 4.2372 6.8054 6.8061 7.1039 7.1119 7.1930 7.2028 7.6681 7.6717 7.9797 7.9823 9.4454 9.4483 9.5356 9.5381 k = 0.3075-0.9870-1.7634 ( 4822 PWs) bands (ev): -7.5903 -7.5888 -7.2616 -7.2603 -5.9245 -5.9222 -5.7304 -5.7280 -1.0393 -1.0165 -0.6998 -0.6778 0.0897 0.1103 0.5158 0.5357 1.8856 1.8886 2.0547 2.0565 2.1511 2.1556 2.5310 2.5327 3.0830 3.0870 3.4496 3.4562 3.4639 3.4682 4.2278 4.2286 6.8082 6.8088 7.1067 7.1155 7.1947 7.2052 7.6751 7.6788 7.9529 7.9557 9.4706 9.4827 9.4989 9.5107 k = 0.3132-1.0053-1.7960 ( 4826 PWs) bands (ev): -7.5835 -7.5820 -7.2553 -7.2540 -5.9184 -5.9160 -5.7307 -5.7282 -1.0341 -1.0102 -0.6948 -0.6718 0.0581 0.0795 0.4846 0.5052 1.8905 1.8936 2.0722 2.0730 2.1637 2.1670 2.5044 2.5061 3.0823 3.0862 3.4390 3.4446 3.4531 3.4567 4.2192 4.2200 6.8109 6.8114 7.1091 7.1185 7.1958 7.2070 7.6847 7.6884 7.9272 7.9302 9.4488 9.4541 9.5282 9.5332 k = 0.3188-1.0236-1.8287 ( 4816 PWs) bands (ev): -7.5785 -7.5770 -7.2507 -7.2494 -5.9140 -5.9115 -5.7309 -5.7283 -1.0288 -1.0041 -0.6897 -0.6660 0.0333 0.0554 0.4597 0.4809 1.8940 1.8972 2.0859 2.0880 2.1698 2.1715 2.4875 2.4890 3.0862 3.0900 3.4292 3.4336 3.4440 3.4464 4.2107 4.2114 6.8135 6.8139 7.1109 7.1208 7.1964 7.2081 7.6966 7.7007 7.9029 7.9064 9.4114 9.4143 9.5714 9.5742 k = 0.3245-1.0419-1.8614 ( 4820 PWs) bands (ev): -7.5753 -7.5738 -7.2477 -7.2464 -5.9111 -5.9086 -5.7310 -5.7283 -1.0244 -0.9991 -0.6855 -0.6612 0.0162 0.0388 0.4419 0.4635 1.8946 1.8979 2.0956 2.1005 2.1688 2.1708 2.4816 2.4829 3.0941 3.0978 3.4202 3.4233 3.4362 3.4378 4.2022 4.2028 6.8157 6.8161 7.1119 7.1221 7.1965 7.2087 7.7109 7.7156 7.8806 7.8848 9.3726 9.3747 9.6171 9.6190 k = 0.3302-1.0601-1.8940 ( 4810 PWs) bands (ev): -7.5737 -7.5721 -7.2462 -7.2449 -5.9097 -5.9072 -5.7310 -5.7283 -1.0217 -0.9960 -0.6830 -0.6584 0.0076 0.0306 0.4318 0.4538 1.8912 1.8945 2.0978 2.1057 2.1664 2.1713 2.4864 2.4875 3.1055 3.1091 3.4120 3.4142 3.4297 3.4316 4.1938 4.1943 6.8175 6.8178 7.1121 7.1225 7.1964 7.2087 7.7271 7.7330 7.8606 7.8659 9.3339 9.3355 9.6643 9.6657 k = 0.3359-1.0784-1.9267 ( 4812 PWs) bands (ev): -7.5736 -7.5721 -7.2462 -7.2448 -5.9096 -5.9071 -5.7310 -5.7283 -1.0215 -0.9958 -0.6829 -0.6582 0.0082 0.0314 0.4302 0.4524 1.8830 1.8862 2.0871 2.0953 2.1748 2.1799 2.4997 2.5008 3.1195 3.1230 3.4044 3.4063 3.4253 3.4278 4.1856 4.1860 6.8186 6.8189 7.1115 7.1219 7.1961 7.2083 7.7444 7.7525 7.8432 7.8507 9.2956 9.2969 9.7120 9.7131 k = 0.6641-1.0023-1.8821 ( 4812 PWs) bands (ev): -7.5736 -7.5721 -7.2462 -7.2448 -5.9096 -5.9071 -5.7310 -5.7283 -1.0215 -0.9958 -0.6829 -0.6582 0.0082 0.0314 0.4302 0.4524 1.8830 1.8862 2.0871 2.0953 2.1748 2.1799 2.4997 2.5008 3.1195 3.1230 3.4044 3.4063 3.4253 3.4278 4.1856 4.1860 6.8186 6.8189 7.1115 7.1219 7.1961 7.2083 7.7444 7.7525 7.8432 7.8507 9.2956 9.2969 9.7120 9.7131 k = 0.6584-0.9652-1.8821 ( 4822 PWs) bands (ev): -7.5749 -7.5734 -7.2474 -7.2460 -5.9108 -5.9082 -5.7310 -5.7284 -1.0244 -0.9991 -0.6855 -0.6612 0.0184 0.0415 0.4374 0.4595 1.8702 1.8732 2.0650 2.0719 2.1940 2.1978 2.5191 2.5203 3.1354 3.1387 3.3976 3.3995 3.4235 3.4267 4.1777 4.1780 6.8188 6.8191 7.1102 7.1203 7.1956 7.2075 7.7613 7.7734 7.8294 7.8408 9.2582 9.2593 9.7586 9.7595 k = 0.6528-0.9280-1.8821 ( 4826 PWs) bands (ev): -7.5776 -7.5761 -7.2499 -7.2485 -5.9129 -5.9105 -5.7312 -5.7286 -1.0307 -1.0060 -0.6913 -0.6677 0.0383 0.0610 0.4536 0.4753 1.8531 1.8559 2.0366 2.0423 2.2189 2.2216 2.5423 2.5438 3.1526 3.1557 3.3917 3.3937 3.4250 3.4284 4.1701 4.1704 6.8180 6.8184 7.1083 7.1180 7.1950 7.2065 7.7747 7.7931 7.8217 7.8393 9.2216 9.2224 9.8027 9.8035 k = 0.6471-0.8908-1.8821 ( 4822 PWs) bands (ev): -7.5814 -7.5799 -7.2534 -7.2521 -5.9160 -5.9136 -5.7316 -5.7291 -1.0404 -1.0168 -0.7003 -0.6776 0.0675 0.0896 0.4788 0.4999 1.8325 1.8350 2.0050 2.0099 2.2470 2.2490 2.5680 2.5698 3.1706 3.1736 3.3869 3.3889 3.4298 3.4333 4.1630 4.1633 6.8160 6.8164 7.1062 7.1154 7.1944 7.2053 7.7816 7.7998 7.8317 7.8491 9.1857 9.1863 9.8417 9.8427 k = 0.6414-0.8536-1.8821 ( 4828 PWs) bands (ev): -7.5863 -7.5848 -7.2580 -7.2567 -5.9199 -5.9175 -5.7323 -5.7298 -1.0535 -1.0312 -0.7122 -0.6907 0.1057 0.1270 0.5125 0.5329 1.8090 1.8113 1.9720 1.9763 2.2767 2.2782 2.5949 2.5971 3.1893 3.1921 3.3831 3.3850 3.4382 3.4416 4.1564 4.1568 6.8124 6.8129 7.1039 7.1125 7.1936 7.2038 7.7839 7.7976 7.8553 7.8680 9.1505 9.1510 9.8718 9.8731 k = 0.6358-0.8164-1.8821 ( 4826 PWs) bands (ev): -7.5921 -7.5907 -7.2634 -7.2621 -5.9244 -5.9221 -5.7332 -5.7308 -1.0696 -1.0487 -0.7269 -0.7067 0.1521 0.1725 0.5542 0.5738 1.7834 1.7855 1.9387 1.9426 2.3066 2.3079 2.6224 2.6250 3.2084 3.2113 3.3803 3.3822 3.4503 3.4535 4.1503 4.1509 6.8072 6.8078 7.1018 7.1097 7.1927 7.2022 7.7859 7.7967 7.8819 7.8916 9.1162 9.1165 9.8872 9.8891 k = 0.6301-0.7792-1.8821 ( 4830 PWs) bands (ev): -7.5988 -7.5974 -7.2696 -7.2683 -5.9294 -5.9272 -5.7344 -5.7321 -1.0882 -1.0688 -0.7439 -0.7251 0.2060 0.2254 0.6032 0.6219 1.7564 1.7582 1.9059 1.9094 2.3357 2.3371 2.6499 2.6529 3.2281 3.2313 3.3784 3.3805 3.4659 3.4690 4.1449 4.1456 6.8003 6.8009 7.1001 7.1073 7.1917 7.2005 7.7897 7.7988 7.9093 7.9173 9.0826 9.0828 9.8803 9.8829 k = 0.6245-0.7420-1.8821 ( 4828 PWs) bands (ev): -7.6061 -7.6048 -7.2764 -7.2752 -5.9348 -5.9327 -5.7359 -5.7337 -1.1089 -1.0909 -0.7628 -0.7455 0.2666 0.2850 0.6588 0.6765 1.7284 1.7300 1.8738 1.8771 2.3632 2.3647 2.6769 2.6802 3.2486 3.2525 3.3774 3.3802 3.4851 3.4879 4.1402 4.1412 6.7915 6.7922 7.0988 7.1053 7.1907 7.1987 7.7962 7.8043 7.9368 7.9436 9.0497 9.0498 9.8445 9.8476 k = 0.6188-0.7049-1.8821 ( 4826 PWs) bands (ev): -7.6140 -7.6127 -7.2838 -7.2826 -5.9406 -5.9386 -5.7378 -5.7356 -1.1311 -1.1145 -0.7832 -0.7672 0.3330 0.3503 0.7199 0.7368 1.6998 1.7013 1.8431 1.8462 2.3882 2.3899 2.7031 2.7067 3.2700 3.2750 3.3774 3.3813 3.5078 3.5105 4.1363 4.1375 6.7808 6.7815 7.0980 7.1040 7.1896 7.1969 7.8059 7.8134 7.9636 7.9697 9.0171 9.0173 9.7786 9.7822 k = 0.6132-0.6677-1.8821 ( 4820 PWs) bands (ev): -7.6224 -7.6211 -7.2916 -7.2905 -5.9466 -5.9447 -5.7399 -5.7378 -1.1543 -1.1391 -0.8047 -0.7900 0.4044 0.4208 0.7857 0.8017 1.6712 1.6724 1.8139 1.8171 2.4101 2.4119 2.7282 2.7319 3.2918 3.2985 3.3784 3.3840 3.5341 3.5367 4.1332 4.1347 6.7682 6.7690 7.0978 7.1032 7.1886 7.1952 7.8189 7.8259 7.9892 7.9947 8.9846 8.9851 9.6875 9.6914 k = 0.6075-0.6305-1.8821 ( 4828 PWs) bands (ev): -7.6311 -7.6298 -7.2998 -7.2986 -5.9528 -5.9510 -5.7422 -5.7403 -1.1781 -1.1642 -0.8268 -0.8134 0.4801 0.4957 0.8551 0.8704 1.6427 1.6438 1.7868 1.7900 2.4285 2.4305 2.7518 2.7556 3.3134 3.3226 3.3807 3.3888 3.5643 3.5668 4.1309 4.1327 6.7539 6.7547 7.0981 7.1029 7.1876 7.1935 7.8350 7.8417 8.0127 8.0177 8.9517 8.9525 9.5781 9.5821 k = 0.6018-0.5933-1.8821 ( 4836 PWs) bands (ev): -7.6400 -7.6388 -7.3081 -7.3070 -5.9591 -5.9573 -5.7448 -5.7430 -1.2021 -1.1895 -0.8492 -0.8369 0.5594 0.5741 0.9271 0.9418 1.6146 1.6157 1.7621 1.7654 2.4432 2.4453 2.7738 2.7775 3.3332 3.3458 3.3849 3.3965 3.5987 3.6012 4.1294 4.1316 6.7379 6.7388 7.0988 7.1031 7.1868 7.1921 7.8542 7.8607 8.0335 8.0382 8.9174 8.9186 9.4566 9.4609 k = 0.5962-0.5561-1.8821 ( 4836 PWs) bands (ev): -7.6490 -7.6479 -7.3166 -7.3156 -5.9653 -5.9637 -5.7476 -5.7459 -1.2261 -1.2145 -0.8716 -0.8604 0.6415 0.6555 1.0005 1.0147 1.5873 1.5883 1.7404 1.7440 2.4542 2.4564 2.7939 2.7974 3.3495 3.3648 3.3937 3.4080 3.6377 3.6404 4.1288 4.1313 6.7204 6.7213 7.0999 7.1037 7.1862 7.1908 7.8762 7.8826 8.0508 8.0551 8.8800 8.8817 9.3287 9.3334 k = 0.5905-0.5189-1.8821 ( 4834 PWs) bands (ev): -7.6581 -7.6570 -7.3251 -7.3241 -5.9716 -5.9700 -5.7505 -5.7489 -1.2496 -1.2391 -0.8937 -0.8835 0.7256 0.7391 1.0737 1.0876 1.5609 1.5618 1.7225 1.7265 2.4618 2.4639 2.8120 2.8153 3.3617 3.3760 3.4097 3.4232 3.6815 3.6845 4.1289 4.1319 6.7015 6.7024 7.1013 7.1046 7.1859 7.1899 7.9008 7.9071 8.0638 8.0677 8.8365 8.8391 9.1994 9.2050 k = 0.5849-0.4817-1.8821 ( 4836 PWs) bands (ev): -7.6671 -7.6660 -7.3335 -7.3326 -5.9777 -5.9763 -5.7536 -5.7521 -1.2725 -1.2629 -0.9153 -0.9061 0.8110 0.8241 1.1449 1.1589 1.5355 1.5365 1.7096 1.7142 2.4661 2.4683 2.8280 2.8311 3.3705 3.3823 3.4292 3.4403 3.7299 3.7333 4.1298 4.1334 6.6814 6.6822 7.1028 7.1056 7.1857 7.1892 7.9274 7.9335 8.0715 8.0748 8.7830 8.7866 9.0737 9.0806 k = 0.5792-0.4445-1.8821 ( 4830 PWs) bands (ev): -7.6759 -7.6749 -7.3418 -7.3409 -5.9837 -5.9823 -5.7567 -5.7553 -1.2945 -1.2859 -0.9362 -0.9278 0.8969 0.9098 1.2118 1.2262 1.5114 1.5125 1.7034 1.7088 2.4675 2.4697 2.8420 2.8448 3.3775 3.3872 3.4484 3.4576 3.7824 3.7863 4.1315 4.1357 6.6602 6.6610 7.1043 7.1067 7.1857 7.1887 7.9553 7.9611 8.0730 8.0752 8.7153 8.7201 8.9560 8.9642 k = 0.5736-0.4074-1.8821 ( 4830 PWs) bands (ev): -7.6844 -7.6835 -7.3498 -7.3491 -5.9894 -5.9882 -5.7598 -5.7585 -1.3156 -1.3078 -0.9562 -0.9486 0.9822 0.9952 1.2714 1.2864 1.4889 1.4902 1.7063 1.7125 2.4663 2.4686 2.8539 2.8564 3.3835 3.3915 3.4662 3.4739 3.8380 3.8427 4.1338 4.1389 6.6380 6.6388 7.1058 7.1079 7.1859 7.1884 7.9834 7.9880 8.0672 8.0675 8.6336 8.6392 8.8470 8.8557 k = 0.5679-0.3702-1.8821 ( 4838 PWs) bands (ev): -7.6926 -7.6918 -7.3576 -7.3569 -5.9949 -5.9938 -5.7629 -5.7617 -1.3355 -1.3285 -0.9751 -0.9683 1.0658 1.0794 1.3206 1.3363 1.4682 1.4700 1.7211 1.7281 2.4629 2.4653 2.8639 2.8661 3.3887 3.3956 3.4822 3.4889 3.8957 3.9014 4.1369 4.1431 6.6150 6.6158 7.1073 7.1090 7.1861 7.1882 8.0091 8.0100 8.0489 8.0559 8.5450 8.5518 8.7439 8.7520 k = 0.5622-0.3330-1.8821 ( 4834 PWs) bands (ev): -7.7005 -7.6997 -7.3650 -7.3643 -6.0002 -5.9991 -5.7660 -5.7648 -1.3541 -1.3479 -0.9929 -0.9868 1.1461 1.1606 1.3573 1.3729 1.4502 1.4534 1.7494 1.7568 2.4574 2.4600 2.8720 2.8741 3.3936 3.3995 3.4964 3.5023 3.9538 3.9612 4.1409 4.1488 6.5914 6.5922 7.1086 7.1101 7.1865 7.1881 8.0035 8.0171 8.0324 8.0544 8.4608 8.4703 8.6446 8.6515 k = 0.5566-0.2958-1.8821 ( 4834 PWs) bands (ev): -7.7078 -7.7071 -7.3719 -7.3713 -6.0050 -6.0041 -5.7689 -5.7678 -1.3714 -1.3658 -1.0094 -1.0040 1.2200 1.2363 1.3809 1.3933 1.4377 1.4456 1.7903 1.7976 2.4502 2.4530 2.8785 2.8803 3.3979 3.4031 3.5089 3.5142 4.0101 4.0201 4.1463 4.1568 6.5675 6.5683 7.1099 7.1111 7.1868 7.1881 7.9637 7.9699 8.0461 8.0627 8.3917 8.4053 8.5515 8.5578 k = 0.5509-0.2586-1.8821 ( 4834 PWs) bands (ev): -7.7146 -7.7140 -7.3784 -7.3778 -6.0096 -6.0087 -5.7716 -5.7707 -1.3873 -1.3823 -1.0246 -1.0198 1.2827 1.3004 1.3891 1.3941 1.4407 1.4571 1.8402 1.8472 2.4415 2.4445 2.8835 2.8851 3.4019 3.4064 3.5199 3.5245 4.0610 4.0749 4.1553 4.1698 6.5434 6.5442 7.1110 7.1120 7.1872 7.1882 7.9049 7.9083 8.0452 8.0591 8.3449 8.3619 8.4704 8.4775 k = 0.5453-0.2214-1.8821 ( 4840 PWs) bands (ev): -7.7209 -7.7203 -7.3843 -7.3838 -6.0137 -6.0129 -5.7742 -5.7734 -1.4016 -1.3973 -1.0383 -1.0341 1.3271 1.3427 1.3828 1.3844 1.4707 1.4881 1.8949 1.9017 2.4313 2.4348 2.8871 2.8886 3.4055 3.4094 3.5293 3.5335 4.0997 4.1159 4.1762 4.1930 6.5196 6.5204 7.1119 7.1128 7.1874 7.1882 7.8345 7.8373 8.0254 8.0353 8.3168 8.3333 8.4128 8.4204 k = 0.5396-0.1842-1.8821 ( 4836 PWs) bands (ev): -7.7265 -7.7260 -7.3896 -7.3892 -6.0174 -6.0167 -5.7766 -5.7758 -1.4143 -1.4106 -1.0505 -1.0469 1.3512 1.3616 1.3723 1.3731 1.5210 1.5339 1.9506 1.9573 2.4200 2.4239 2.8896 2.8908 3.4087 3.4120 3.5375 3.5411 4.1226 4.1348 4.2162 4.2289 6.4965 6.4972 7.1126 7.1135 7.1876 7.1882 7.7598 7.7628 7.9877 7.9935 8.2923 8.3020 8.3930 8.3966 k = 0.5339-0.1470-1.8821 ( 4838 PWs) bands (ev): -7.7315 -7.7310 -7.3943 -7.3939 -6.0206 -6.0201 -5.7786 -5.7780 -1.4254 -1.4222 -1.0611 -1.0581 1.3605 1.3613 1.3630 1.3692 1.5776 1.5864 2.0046 2.0114 2.4076 2.4121 2.8911 2.8921 3.4114 3.4142 3.5443 3.5475 4.1350 4.1430 4.2625 4.2710 6.4746 6.4752 7.1132 7.1140 7.1877 7.1882 7.6873 7.6903 7.9386 7.9417 8.2652 8.2691 8.4007 8.4010 k = 0.5283-0.1099-1.8821 ( 4850 PWs) bands (ev): -7.7357 -7.7354 -7.3983 -7.3980 -6.0234 -6.0229 -5.7805 -5.7799 -1.4348 -1.4322 -1.0702 -1.0676 1.3519 1.3520 1.3659 1.3703 1.6319 1.6381 2.0548 2.0619 2.3944 2.3995 2.8918 2.8927 3.4137 3.4160 3.5500 3.5527 4.1426 4.1479 4.3064 4.3122 6.4544 6.4549 7.1136 7.1143 7.1877 7.1882 7.6210 7.6238 7.8861 7.8882 8.2410 8.2423 8.4179 8.4186 k = 0.5226-0.0727-1.8821 ( 4854 PWs) bands (ev): -7.7392 -7.7389 -7.4016 -7.4014 -6.0257 -6.0253 -5.7820 -5.7815 -1.4425 -1.4404 -1.0776 -1.0756 1.3440 1.3441 1.3667 1.3695 1.6803 1.6847 2.0996 2.1069 2.3808 2.3864 2.8919 2.8926 3.4156 3.4174 3.5547 3.5568 4.1478 4.1514 4.3449 4.3490 6.4366 6.4370 7.1140 7.1146 7.1877 7.1881 7.5639 7.5664 7.8368 7.8386 8.2218 8.2222 8.4381 8.4389 k = 0.5170-0.0355-1.8821 ( 4854 PWs) bands (ev): -7.7420 -7.7417 -7.4042 -7.4040 -6.0275 -6.0272 -5.7831 -5.7828 -1.4484 -1.4469 -1.0833 -1.0818 1.3377 1.3378 1.3663 1.3681 1.7204 1.7235 2.1379 2.1450 2.3676 2.3733 2.8917 2.8922 3.4171 3.4184 3.5583 3.5599 4.1516 4.1540 4.3764 4.3792 6.4218 6.4222 7.1142 7.1147 7.1877 7.1880 7.5179 7.5199 7.7953 7.7968 8.2073 8.2077 8.4570 8.4577 k = 0.5113 0.0017-1.8821 ( 4846 PWs) bands (ev): -7.7439 -7.7438 -7.4061 -7.4060 -6.0287 -6.0285 -5.7840 -5.7838 -1.4526 -1.4516 -1.0873 -1.0863 1.3332 1.3332 1.3656 1.3666 1.7505 1.7526 2.1684 2.1745 2.3560 2.3610 2.8914 2.8918 3.4182 3.4191 3.5609 3.5619 4.1542 4.1557 4.3998 4.4016 6.4108 6.4111 7.1144 7.1148 7.1877 7.1880 7.4844 7.4858 7.7642 7.7653 8.1974 8.1977 8.4721 8.4726 k = 0.5057 0.0389-1.8821 ( 4850 PWs) bands (ev): -7.7451 -7.7450 -7.4072 -7.4071 -6.0295 -6.0294 -5.7845 -5.7844 -1.4551 -1.4546 -1.0897 -1.0892 1.3305 1.3305 1.3651 1.3656 1.7694 1.7704 2.1892 2.1929 2.3481 2.3512 2.8911 2.8913 3.4189 3.4194 3.5625 3.5631 4.1559 4.1566 4.4144 4.4152 6.4040 6.4041 7.1145 7.1147 7.1877 7.1879 7.4641 7.4648 7.7451 7.7457 8.1916 8.1918 8.4818 8.4821 k = 0.5000 0.0761-1.8821 ( 4858 PWs) bands (ev): -7.7455 -7.7455 -7.4076 -7.4076 -6.0297 -6.0297 -5.7846 -5.7846 -1.4557 -1.4557 -1.0903 -1.0903 1.3295 1.3295 1.3650 1.3650 1.7761 1.7761 2.1981 2.1981 2.3463 2.3463 2.8911 2.8911 3.4193 3.4193 3.5633 3.5633 4.1567 4.1567 4.4195 4.4195 6.4017 6.4017 7.1146 7.1146 7.1877 7.1877 7.4575 7.4575 7.7388 7.7388 8.1898 8.1898 8.4852 8.4852 k = 0.5000 0.0761-1.8821 ( 4858 PWs) bands (ev): -7.7455 -7.7455 -7.4076 -7.4076 -6.0297 -6.0297 -5.7846 -5.7846 -1.4557 -1.4557 -1.0903 -1.0903 1.3295 1.3295 1.3650 1.3650 1.7761 1.7761 2.1981 2.1981 2.3463 2.3463 2.8911 2.8911 3.4193 3.4193 3.5633 3.5633 4.1567 4.1567 4.4195 4.4195 6.4017 6.4017 7.1146 7.1146 7.1877 7.1877 7.4575 7.4575 7.7388 7.7388 8.1898 8.1898 8.4852 8.4852 k = 0.5328 0.0811-1.8732 ( 4858 PWs) bands (ev): -7.7455 -7.7455 -7.4076 -7.4076 -6.0298 -6.0297 -5.7846 -5.7846 -1.4557 -1.4557 -1.0903 -1.0902 1.3300 1.3302 1.3665 1.3668 1.7761 1.7762 2.1980 2.1981 2.3410 2.3410 2.8928 2.8928 3.4170 3.4174 3.5674 3.5677 4.1566 4.1566 4.4196 4.4196 6.4017 6.4017 7.1146 7.1147 7.1877 7.1878 7.4568 7.4572 7.7379 7.7383 8.1909 8.1911 8.4850 8.4850 k = 0.5656 0.0861-1.8642 ( 4848 PWs) bands (ev): -7.7456 -7.7456 -7.4077 -7.4077 -6.0299 -6.0299 -5.7845 -5.7845 -1.4557 -1.4556 -1.0902 -1.0902 1.3316 1.3321 1.3711 1.3716 1.7762 1.7762 2.1979 2.1981 2.3258 2.3258 2.8972 2.8972 3.4119 3.4125 3.5789 3.5794 4.1563 4.1564 4.4199 4.4200 6.4016 6.4017 7.1147 7.1148 7.1878 7.1879 7.4552 7.4560 7.7356 7.7365 8.1945 8.1949 8.4844 8.4845 k = 0.5984 0.0910-1.8553 ( 4842 PWs) bands (ev): -7.7458 -7.7458 -7.4079 -7.4079 -6.0302 -6.0301 -5.7844 -5.7843 -1.4556 -1.4555 -1.0901 -1.0900 1.3345 1.3351 1.3788 1.3795 1.7763 1.7763 2.1978 2.1981 2.3019 2.3020 2.9028 2.9028 3.4070 3.4078 3.5950 3.5957 4.1560 4.1561 4.4204 4.4205 6.4015 6.4015 7.1148 7.1150 7.1879 7.1880 7.4527 7.4538 7.7321 7.7334 8.2006 8.2010 8.4835 8.4835 k = 0.6313 0.0960-1.8464 ( 4839 PWs) bands (ev): -7.7461 -7.7461 -7.4081 -7.4081 -6.0306 -6.0305 -5.7842 -5.7841 -1.4554 -1.4553 -1.0899 -1.0898 1.3386 1.3393 1.3892 1.3900 1.7764 1.7764 2.1974 2.1980 2.2712 2.2715 2.9076 2.9077 3.4049 3.4058 3.6132 3.6140 4.1555 4.1556 4.4212 4.4213 6.4013 6.4013 7.1150 7.1152 7.1880 7.1882 7.4493 7.4508 7.7278 7.7294 8.2089 8.2096 8.4822 8.4823 k = 0.6641 0.1010-1.8375 ( 4840 PWs) bands (ev): -7.7464 -7.7464 -7.4085 -7.4084 -6.0310 -6.0309 -5.7840 -5.7839 -1.4552 -1.4551 -1.0896 -1.0895 1.3439 1.3446 1.4023 1.4032 1.7766 1.7766 2.1961 2.1974 2.2357 2.2368 2.9101 2.9102 3.4075 3.4084 3.6319 3.6327 4.1549 4.1550 4.4220 4.4222 6.4010 6.4011 7.1151 7.1154 7.1882 7.1884 7.4452 7.4469 7.7229 7.7248 8.2196 8.2203 8.4807 8.4808 k = 0.6641 0.1010-1.8375 ( 4840 PWs) bands (ev): -7.7464 -7.7464 -7.4085 -7.4084 -6.0310 -6.0309 -5.7840 -5.7839 -1.4552 -1.4551 -1.0896 -1.0895 1.3439 1.3446 1.4023 1.4032 1.7766 1.7766 2.1961 2.1974 2.2357 2.2368 2.9101 2.9102 3.4075 3.4084 3.6319 3.6327 4.1549 4.1550 4.4220 4.4222 6.4010 6.4011 7.1151 7.1154 7.1882 7.1884 7.4452 7.4469 7.7229 7.7248 8.2196 8.2203 8.4807 8.4808 k = 0.6608 0.1005-1.7998 ( 4844 PWs) bands (ev): -7.7503 -7.7503 -7.4121 -7.4121 -6.0355 -6.0353 -5.7827 -5.7825 -1.4484 -1.4482 -1.0811 -1.0809 1.3433 1.3444 1.4056 1.4069 1.7785 1.7786 2.1969 2.1991 2.2278 2.2297 2.9167 2.9168 3.4153 3.4161 3.6277 3.6287 4.1537 4.1539 4.4248 4.4251 6.4031 6.4031 7.1157 7.1163 7.1887 7.1891 7.4493 7.4515 7.7245 7.7266 8.2243 8.2251 8.4803 8.4805 k = 0.6575 0.1000-1.7622 ( 4834 PWs) bands (ev): -7.7572 -7.7572 -7.4185 -7.4185 -6.0432 -6.0429 -5.7807 -5.7804 -1.4358 -1.4354 -1.0666 -1.0661 1.3430 1.3445 1.4114 1.4132 1.7819 1.7821 2.1960 2.2006 2.2152 2.2192 2.9265 2.9268 3.4239 3.4244 3.6285 3.6295 4.1514 4.1518 4.4302 4.4306 6.4059 6.4059 7.1166 7.1175 7.1896 7.1902 7.4556 7.4584 7.7280 7.7304 8.2305 8.2314 8.4797 8.4799 k = 0.6542 0.0995-1.7245 ( 4840 PWs) bands (ev): -7.7670 -7.7670 -7.4277 -7.4276 -6.0538 -6.0534 -5.7780 -5.7776 -1.4175 -1.4170 -1.0460 -1.0454 1.3419 1.3436 1.4208 1.4229 1.7869 1.7870 2.1853 2.1896 2.2111 2.2148 2.9383 2.9388 3.4339 3.4342 3.6340 3.6351 4.1481 4.1485 4.4380 4.4385 6.4093 6.4094 7.1179 7.1191 7.1909 7.1916 7.4641 7.4674 7.7335 7.7362 8.2383 8.2393 8.4786 8.4789 k = 0.6509 0.0990-1.6869 ( 4836 PWs) bands (ev): -7.7797 -7.7796 -7.4394 -7.4394 -6.0671 -6.0666 -5.7751 -5.7746 -1.3936 -1.3929 -1.0195 -1.0187 1.3394 1.3411 1.4341 1.4364 1.7933 1.7935 2.1641 2.1669 2.2163 2.2184 2.9503 2.9510 3.4463 3.4464 3.6439 3.6450 4.1439 4.1444 4.4480 4.4487 6.4136 6.4136 7.1195 7.1210 7.1924 7.1933 7.4746 7.4784 7.7410 7.7439 8.2477 8.2488 8.4773 8.4776 k = 0.6477 0.0985-1.6493 ( 4828 PWs) bands (ev): -7.7951 -7.7950 -7.4538 -7.4538 -6.0827 -6.0822 -5.7722 -5.7716 -1.3640 -1.3632 -0.9873 -0.9863 1.3351 1.3369 1.4512 1.4535 1.8012 1.8015 2.1384 2.1407 2.2239 2.2252 2.9610 2.9619 3.4622 3.4625 3.6574 3.6586 4.1390 4.1395 4.4602 4.4609 6.4184 6.4185 7.1215 7.1232 7.1942 7.1952 7.4870 7.4913 7.7505 7.7536 8.2586 8.2598 8.4757 8.4761 k = 0.6444 0.0980-1.6116 ( 4824 PWs) bands (ev): -7.8130 -7.8129 -7.4706 -7.4705 -6.1004 -6.0998 -5.7694 -5.7689 -1.3291 -1.3281 -0.9493 -0.9481 1.3292 1.3308 1.4712 1.4736 1.8105 1.8108 2.1112 2.1133 2.2330 2.2341 2.9694 2.9705 3.4826 3.4832 3.6739 3.6750 4.1335 4.1341 4.4744 4.4752 6.4239 6.4240 7.1237 7.1257 7.1963 7.1974 7.5010 7.5057 7.7619 7.7653 8.2711 8.2724 8.4737 8.4742 k = 0.6411 0.0975-1.5740 ( 4820 PWs) bands (ev): -7.8334 -7.8333 -7.4896 -7.4896 -6.1200 -6.1194 -5.7671 -5.7665 -1.2889 -1.2877 -0.9058 -0.9044 1.3216 1.3232 1.4932 1.4956 1.8213 1.8217 2.0845 2.0866 2.2437 2.2446 2.9749 2.9762 3.5082 3.5090 3.6925 3.6937 4.1275 4.1282 4.4903 4.4912 6.4301 6.4302 7.1262 7.1283 7.1986 7.1999 7.5164 7.5215 7.7755 7.7791 8.2851 8.2865 8.4715 8.4720 k = 0.6378 0.0970-1.5363 ( 4827 PWs) bands (ev): -7.8561 -7.8560 -7.5109 -7.5109 -6.1412 -6.1406 -5.7653 -5.7647 -1.2435 -1.2422 -0.8570 -0.8554 1.3127 1.3141 1.5155 1.5180 1.8335 1.8339 2.0602 2.0624 2.2559 2.2566 2.9777 2.9791 3.5388 3.5399 3.7128 3.7140 4.1213 4.1219 4.5080 4.5089 6.4367 6.4368 7.1290 7.1312 7.2011 7.2024 7.5328 7.5383 7.7912 7.7951 8.3005 8.3020 8.4691 8.4696 k = 0.6345 0.0965-1.4987 ( 4835 PWs) bands (ev): -7.8808 -7.8807 -7.5342 -7.5341 -6.1639 -6.1632 -5.7642 -5.7635 -1.1933 -1.1918 -0.8031 -0.8013 1.3024 1.3037 1.5363 1.5388 1.8471 1.8475 2.0408 2.0430 2.2694 2.2700 2.9781 2.9796 3.5739 3.5752 3.7343 3.7355 4.1148 4.1154 4.5272 4.5282 6.4440 6.4441 7.1318 7.1342 7.2038 7.2051 7.5500 7.5557 7.8092 7.8134 8.3173 8.3189 8.4664 8.4670 k = 0.6313 0.0960-1.4611 ( 4834 PWs) bands (ev): -7.9074 -7.9073 -7.5593 -7.5592 -6.1879 -6.1872 -5.7638 -5.7632 -1.1384 -1.1368 -0.7442 -0.7422 1.2908 1.2920 1.5532 1.5556 1.8621 1.8625 2.0287 2.0310 2.2843 2.2848 2.9769 2.9785 3.6129 3.6143 3.7567 3.7579 4.1081 4.1088 4.5480 4.5490 6.4518 6.4519 7.1349 7.1374 7.2065 7.2080 7.5675 7.5734 7.8298 7.8341 8.3356 8.3372 8.4635 8.4642 k = 0.6280 0.0955-1.4234 ( 4836 PWs) bands (ev): -7.9358 -7.9357 -7.5861 -7.5860 -6.2130 -6.2123 -5.7642 -5.7636 -1.0790 -1.0772 -0.6806 -0.6784 1.2781 1.2791 1.5638 1.5661 1.8785 1.8788 2.0268 2.0289 2.3006 2.3011 2.9748 2.9764 3.6548 3.6564 3.7798 3.7810 4.1014 4.1021 4.5701 4.5711 6.4601 6.4602 7.1380 7.1405 7.2093 7.2108 7.5848 7.5909 7.8530 7.8576 8.3552 8.3569 8.4606 8.4613 k = 0.6247 0.0950-1.3858 ( 4840 PWs) bands (ev): -7.9656 -7.9655 -7.6144 -7.6143 -6.2391 -6.2385 -5.7655 -5.7649 -1.0155 -1.0135 -0.6126 -0.6101 1.2643 1.2651 1.5663 1.5682 1.8963 1.8966 2.0369 2.0387 2.3182 2.3186 2.9726 2.9741 3.6989 3.7005 3.8036 3.8048 4.0947 4.0953 4.5936 4.5947 6.4688 6.4689 7.1412 7.1437 7.2121 7.2137 7.6016 7.6078 7.8792 7.8839 8.3763 8.3781 8.4575 8.4583 k = 0.6214 0.0945-1.3481 ( 4849 PWs) bands (ev): -7.9968 -7.9967 -7.6440 -7.6440 -6.2662 -6.2655 -5.7676 -5.7670 -0.9481 -0.9459 -0.5404 -0.5376 1.2494 1.2501 1.5603 1.5618 1.9155 1.9156 2.0593 2.0608 2.3370 2.3374 2.9707 2.9722 3.7442 3.7458 3.8282 3.8295 4.0879 4.0886 4.6184 4.6195 6.4781 6.4781 7.1443 7.1469 7.2148 7.2164 7.6176 7.6237 7.9084 7.9132 8.3990 8.4009 8.4545 8.4553 k = 0.6181 0.0940-1.3105 ( 4859 PWs) bands (ev): -8.0291 -8.0290 -7.6748 -7.6748 -6.2940 -6.2933 -5.7706 -5.7700 -0.8772 -0.8748 -0.4643 -0.4612 1.2337 1.2341 1.5470 1.5480 1.9360 1.9361 2.0931 2.0942 2.3571 2.3574 2.9697 2.9712 3.7894 3.7910 3.8542 3.8556 4.0812 4.0818 4.6445 4.6456 6.4877 6.4878 7.1474 7.1499 7.2174 7.2190 7.6322 7.6383 7.9408 7.9456 8.4232 8.4253 8.4516 8.4524 k = 0.6149 0.0935-1.2729 ( 4859 PWs) bands (ev): -8.0624 -8.0623 -7.7066 -7.7065 -6.3224 -6.3218 -5.7744 -5.7738 -0.8031 -0.8005 -0.3846 -0.3813 1.2171 1.2172 1.5283 1.5287 1.9576 1.9578 2.1364 2.1371 2.3783 2.3786 2.9700 2.9715 3.8328 3.8342 3.8829 3.8846 4.0745 4.0752 4.6717 4.6728 6.4978 6.4979 7.1504 7.1528 7.2198 7.2215 7.6455 7.6514 7.9763 7.9811 8.4451 8.4470 8.4532 8.4543 k = 0.6116 0.0930-1.2352 ( 4859 PWs) bands (ev): -8.0965 -8.0963 -7.7392 -7.7391 -6.3514 -6.3508 -5.7791 -5.7785 -0.7263 -0.7235 -0.3016 -0.2980 1.1996 1.1999 1.5061 1.5063 1.9803 1.9805 2.1871 2.1874 2.4007 2.4010 2.9720 2.9734 3.8714 3.8725 3.9169 3.9189 4.0681 4.0688 4.7002 4.7013 6.5082 6.5083 7.1531 7.1555 7.2219 7.2236 7.6573 7.6629 8.0148 8.0196 8.4448 8.4459 8.4792 8.4813 k = 0.6083 0.0925-1.1976 ( 4861 PWs) bands (ev): -8.1311 -8.1309 -7.7724 -7.7723 -6.3808 -6.3802 -5.7844 -5.7838 -0.6473 -0.6442 -0.2158 -0.2119 1.1814 1.1821 1.4820 1.4829 2.0041 2.0044 2.2433 2.2434 2.4242 2.4245 2.9757 2.9771 3.9040 3.9049 3.9569 3.9590 4.0619 4.0627 4.7298 4.7309 6.5190 6.5190 7.1556 7.1579 7.2236 7.2254 7.6677 7.6729 8.0563 8.0610 8.4424 8.4435 8.5098 8.5120 k = 0.6050 0.0920-1.1599 ( 4859 PWs) bands (ev): -8.1662 -8.1660 -7.8061 -7.8060 -6.4105 -6.4099 -5.7905 -5.7899 -0.5666 -0.5632 -0.1275 -0.1232 1.1628 1.1641 1.4581 1.4597 2.0289 2.0292 2.3036 2.3037 2.4488 2.4491 2.9814 2.9828 3.9331 3.9339 3.9997 4.0016 4.0567 4.0578 4.7604 4.7616 6.5300 6.5300 7.1577 7.1599 7.2248 7.2266 7.6767 7.6816 8.1005 8.1051 8.4402 8.4413 8.5428 8.5452 k = 0.6017 0.0915-1.1223 ( 4861 PWs) bands (ev): -8.2015 -8.2014 -7.8401 -7.8400 -6.4404 -6.4399 -5.7973 -5.7967 -0.4848 -0.4813 -0.0371 -0.0325 1.1441 1.1461 1.4356 1.4382 2.0547 2.0550 2.3666 2.3669 2.4744 2.4747 2.9891 2.9904 3.9612 3.9619 4.0357 4.0358 4.0593 4.0626 4.7922 4.7934 6.5413 6.5413 7.1594 7.1614 7.2255 7.2273 7.6847 7.6892 8.1472 8.1517 8.4384 8.4394 8.5782 8.5808 k = 0.5984 0.0910-1.0846 ( 4861 PWs) bands (ev): -8.2370 -8.2368 -7.8743 -7.8742 -6.4705 -6.4699 -5.8046 -5.8041 -0.4028 -0.3990 0.0547 0.0596 1.1256 1.1284 1.4160 1.4195 2.0813 2.0817 2.4313 2.4318 2.5011 2.5014 2.9990 3.0002 3.9892 3.9901 4.0388 4.0396 4.0946 4.0984 4.8250 4.8262 6.5527 6.5527 7.1605 7.1623 7.2254 7.2273 7.6919 7.6961 8.1961 8.2005 8.4370 8.4381 8.6161 8.6188 k = 0.5952 0.0906-1.0470 ( 4854 PWs) bands (ev): -8.2724 -8.2723 -7.9085 -7.9084 -6.5005 -6.5000 -5.8125 -5.8120 -0.3215 -0.3174 0.1474 0.1525 1.1077 1.1114 1.4005 1.4050 2.1088 2.1092 2.4959 2.4964 2.5298 2.5302 3.0108 3.0120 4.0156 4.0173 4.0364 4.0381 4.1370 4.1408 4.8588 4.8600 6.5642 6.5642 7.1610 7.1626 7.2246 7.2266 7.6989 7.7026 8.2468 8.2512 8.4362 8.4373 8.6561 8.6591 k = 0.5919 0.0901-1.0094 ( 4857 PWs) bands (ev): -8.3077 -8.3075 -7.9426 -7.9425 -6.5305 -6.5300 -5.8209 -5.8204 -0.2418 -0.2376 0.2400 0.2453 1.0909 1.0958 1.3903 1.3960 2.1371 2.1374 2.5491 2.5493 2.5707 2.5716 3.0247 3.0257 4.0234 4.0248 4.0546 4.0562 4.1787 4.1827 4.8936 4.8947 6.5758 6.5758 7.1606 7.1620 7.2230 7.2250 7.7059 7.7092 8.2991 8.3033 8.4361 8.4372 8.6983 8.7014 k = 0.5886 0.0896-0.9717 ( 4853 PWs) bands (ev): -8.3427 -8.3425 -7.9765 -7.9764 -6.5602 -6.5597 -5.8297 -5.8292 -0.1649 -0.1606 0.3317 0.3368 1.0762 1.0825 1.3869 1.3938 2.1660 2.1663 2.5814 2.5816 2.6326 2.6336 3.0405 3.0414 4.0192 4.0200 4.0872 4.0885 4.2187 4.2232 4.9292 4.9304 6.5873 6.5874 7.1594 7.1606 7.2204 7.2224 7.7134 7.7165 8.3525 8.3566 8.4368 8.4378 8.7422 8.7454 k = 0.5853 0.0891-0.9341 ( 4858 PWs) bands (ev): -8.3773 -8.3771 -8.0101 -8.0100 -6.5897 -6.5892 -5.8389 -5.8384 -0.0923 -0.0879 0.4207 0.4254 1.0648 1.0730 1.3916 1.3999 2.1955 2.1958 2.6113 2.6114 2.6962 2.6972 3.0581 3.0588 4.0137 4.0144 4.1231 4.1248 4.2569 4.2619 4.9658 4.9670 6.5988 6.5989 7.1569 7.1579 7.2169 7.2189 7.7221 7.7248 8.4065 8.4102 8.4386 8.4392 8.7875 8.7909 k = 0.5820 0.0886-0.8964 ( 4854 PWs) bands (ev): -8.4114 -8.4112 -8.0432 -8.0431 -6.6188 -6.6183 -5.8483 -5.8479 -0.0252 -0.0209 0.5048 0.5086 1.0591 1.0693 1.4060 1.4156 2.2255 2.2258 2.6411 2.6413 2.7581 2.7593 3.0773 3.0779 4.0080 4.0086 4.1619 4.1642 4.2931 4.2988 5.0032 5.0044 6.6102 6.6103 7.1533 7.1541 7.2123 7.2144 7.7323 7.7346 8.4395 8.4413 8.4609 8.4658 8.8337 8.8372 k = 0.5788 0.0881-0.8588 ( 4854 PWs) bands (ev): -8.4448 -8.4446 -8.0757 -8.0756 -6.6474 -6.6470 -5.8580 -5.8575 0.0349 0.0390 0.5805 0.5828 1.0623 1.0752 1.4313 1.4420 2.2559 2.2562 2.6712 2.6713 2.8174 2.8188 3.0981 3.0984 4.0023 4.0028 4.2032 4.2065 4.3277 4.3343 5.0413 5.0425 6.6214 6.6215 7.1480 7.1487 7.2068 7.2088 7.7445 7.7465 8.4430 8.4444 8.5145 8.5190 8.8801 8.8838 k = 0.5755 0.0876-0.8212 ( 4853 PWs) bands (ev): -8.4775 -8.4774 -8.1076 -8.1075 -6.6755 -6.6751 -5.8678 -5.8673 0.0869 0.0908 0.6432 0.6436 1.0793 1.0949 1.4681 1.4799 2.2866 2.2869 2.7015 2.7016 2.8736 2.8751 3.1203 3.1204 3.9967 3.9971 4.2461 4.2506 4.3617 4.3695 5.0802 5.0814 6.6323 6.6324 7.1411 7.1416 7.2002 7.2022 7.7591 7.7609 8.4472 8.4484 8.5668 8.5713 8.9258 8.9297 k = 0.5722 0.0871-0.7835 ( 4854 PWs) bands (ev): -8.5094 -8.5093 -8.1386 -8.1386 -6.7030 -6.7026 -5.8777 -5.8773 0.1302 0.1338 0.6868 0.6883 1.1149 1.1327 1.5169 1.5295 2.3174 2.3177 2.7320 2.7321 2.9260 2.9276 3.1437 3.1439 3.9911 3.9915 4.2882 4.2942 4.3974 4.4066 5.1197 5.1209 6.6429 6.6430 7.1324 7.1328 7.1927 7.1946 7.7764 7.7779 8.4521 8.4534 8.6167 8.6213 8.9699 8.9740 k = 0.5689 0.0866-0.7459 ( 4860 PWs) bands (ev): -8.5405 -8.5403 -8.1689 -8.1688 -6.7297 -6.7293 -5.8876 -5.8872 0.1646 0.1677 0.7120 0.7145 1.1704 1.1894 1.5772 1.5903 2.3484 2.3487 2.7624 2.7625 2.9741 2.9759 3.1684 3.1689 3.9856 3.9860 4.3260 4.3328 4.4393 4.4492 5.1598 5.1610 6.6531 6.6533 7.1216 7.1219 7.1841 7.1858 7.7968 7.7981 8.4580 8.4591 8.6631 8.6678 9.0108 9.0152 k = 0.5656 0.0861-0.7082 ( 4863 PWs) bands (ev): -8.5705 -8.5704 -8.1982 -8.1981 -6.7557 -6.7553 -5.8975 -5.8971 0.1904 0.1931 0.7222 0.7250 1.2430 1.2620 1.6480 1.6612 2.3792 2.3795 2.7928 2.7929 3.0175 3.0194 3.1948 3.1955 3.9802 3.9806 4.3559 4.3623 4.4912 4.5006 5.2004 5.2016 6.6629 6.6631 7.1088 7.1091 7.1744 7.1759 7.8205 7.8216 8.4646 8.4657 8.7044 8.7092 9.0470 9.0516 k = 0.5623 0.0856-0.6706 ( 4860 PWs) bands (ev): -8.5995 -8.5993 -8.2265 -8.2264 -6.7808 -6.7805 -5.9072 -5.9069 0.2084 0.2108 0.7222 0.7248 1.3276 1.3461 1.7278 1.7409 2.4099 2.4102 2.8230 2.8231 3.0559 3.0578 3.2230 3.2240 3.9751 3.9754 4.3771 4.3824 4.5530 4.5612 5.2414 5.2426 6.6722 6.6725 7.0939 7.0943 7.1635 7.1649 7.8474 7.8484 8.4720 8.4731 8.7386 8.7435 9.0762 9.0811 k = 0.5591 0.0851-0.6329 ( 4862 PWs) bands (ev): -8.6273 -8.6272 -8.2537 -8.2537 -6.8050 -6.8047 -5.9169 -5.9165 0.2198 0.2218 0.7158 0.7180 1.4202 1.4377 1.8150 1.8277 2.4403 2.4406 2.8529 2.8529 3.0889 3.0909 3.2533 3.2545 3.9700 3.9703 4.3906 4.3948 4.6226 4.6296 5.2828 5.2840 6.6811 6.6814 7.0771 7.0774 7.1515 7.1526 7.8777 7.8785 8.4801 8.4812 8.7635 8.7686 9.0959 9.1011 k = 0.5558 0.0846-0.5953 ( 4870 PWs) bands (ev): -8.6540 -8.6539 -8.2798 -8.2798 -6.8283 -6.8280 -5.9263 -5.9260 0.2256 0.2274 0.7055 0.7074 1.5180 1.5344 1.9078 1.9200 2.4703 2.4706 2.8823 2.8824 3.1168 3.1187 3.2858 3.2871 3.9651 3.9654 4.3976 4.4010 4.6979 4.7039 5.3244 5.3256 6.6895 6.6897 7.0583 7.0587 7.1380 7.1390 7.9113 7.9119 8.4888 8.4898 8.7768 8.7821 9.1033 9.1088 k = 0.5525 0.0841-0.5577 ( 4872 PWs) bands (ev): -8.6795 -8.6793 -8.3047 -8.3047 -6.8505 -6.8502 -5.9354 -5.9351 0.2270 0.2286 0.6930 0.6946 1.6188 1.6341 2.0047 2.0163 2.4996 2.4999 2.9111 2.9112 3.1399 3.1415 3.3202 3.3215 3.9604 3.9606 4.3991 4.4019 4.7776 4.7828 5.3662 5.3673 6.6972 6.6975 7.0377 7.0381 7.1233 7.1241 7.9478 7.9484 8.4979 8.4988 8.7762 8.7817 9.0961 9.1019 k = 0.5492 0.0836-0.5200 ( 4876 PWs) bands (ev): -8.7036 -8.7035 -8.3284 -8.3283 -6.8716 -6.8713 -5.9443 -5.9440 0.2251 0.2264 0.6794 0.6807 1.7213 1.7355 2.1043 2.1151 2.5283 2.5285 2.9391 2.9393 3.1588 3.1601 3.3561 3.3573 3.9559 3.9561 4.3956 4.3978 4.8605 4.8651 5.4079 5.4090 6.7044 6.7047 7.0155 7.0160 7.1071 7.1077 7.9870 7.9876 8.5073 8.5082 8.7603 8.7661 9.0730 9.0791 k = 0.5459 0.0831-0.4824 ( 4876 PWs) bands (ev): -8.7264 -8.7263 -8.3507 -8.3507 -6.8916 -6.8913 -5.9528 -5.9525 0.2206 0.2218 0.6653 0.6664 1.8242 1.8374 2.2054 2.2154 2.5561 2.5563 2.9662 2.9665 3.1741 3.1751 3.3930 3.3942 3.9515 3.9517 4.3873 4.3892 4.9457 4.9499 5.4494 5.4506 6.7109 6.7112 6.9920 6.9925 7.0894 7.0899 8.0283 8.0289 8.5168 8.5177 8.7292 8.7352 9.0346 9.0408 k = 0.5427 0.0826-0.4447 ( 4867 PWs) bands (ev): -8.7478 -8.7477 -8.3717 -8.3716 -6.9104 -6.9101 -5.9609 -5.9606 0.2144 0.2154 0.6512 0.6521 1.9266 1.9387 2.3067 2.3158 2.5828 2.5831 2.9923 2.9927 3.1865 3.1872 3.4306 3.4316 3.9474 3.9476 4.3746 4.3763 5.0323 5.0361 5.4907 5.4918 6.7167 6.7170 6.9673 6.9677 7.0703 7.0707 8.0711 8.0718 8.5263 8.5272 8.6844 8.6906 8.9827 8.9891 k = 0.5394 0.0821-0.4071 ( 4861 PWs) bands (ev): -8.7678 -8.7677 -8.3913 -8.3912 -6.9280 -6.9277 -5.9685 -5.9683 0.2070 0.2078 0.6375 0.6382 2.0274 2.0386 2.4071 2.4154 2.6085 2.6087 3.0173 3.0178 3.1964 3.1967 3.4685 3.4695 3.9435 3.9437 4.3578 4.3593 5.1195 5.1229 5.5315 5.5325 6.7217 6.7221 6.9416 6.9420 7.0497 7.0500 8.1143 8.1151 8.5356 8.5366 8.6291 8.6355 8.9207 8.9271 k = 0.5361 0.0816-0.3695 ( 4867 PWs) bands (ev): -8.7863 -8.7862 -8.4095 -8.4094 -6.9443 -6.9441 -5.9757 -5.9755 0.1989 0.1996 0.6243 0.6249 2.1258 2.1360 2.5058 2.5130 2.6329 2.6330 3.0408 3.0416 3.2042 3.2043 3.5065 3.5074 3.9398 3.9400 4.3369 4.3383 5.2064 5.2095 5.5715 5.5726 6.7258 6.7262 6.9153 6.9157 7.0277 7.0280 8.1563 8.1574 8.5436 8.5455 8.5673 8.5749 8.8522 8.8584 k = 0.5328 0.0811-0.3318 ( 4869 PWs) bands (ev): -8.8033 -8.8032 -8.4261 -8.4261 -6.9593 -6.9591 -5.9824 -5.9822 0.1905 0.1911 0.6118 0.6123 2.2208 2.2300 2.6014 2.6078 2.6559 2.6562 3.0630 3.0639 3.2099 3.2104 3.5444 3.5453 3.9364 3.9365 4.3124 4.3137 5.2920 5.2948 5.6106 5.6116 6.7289 6.7293 6.8886 6.8890 7.0047 7.0049 8.1943 8.1960 8.5036 8.5092 8.5545 8.5552 8.7806 8.7868 k = 0.5295 0.0806-0.2942 ( 4871 PWs) bands (ev): -8.8188 -8.8187 -8.4413 -8.4413 -6.9730 -6.9728 -5.9885 -5.9883 0.1822 0.1827 0.6003 0.6007 2.3114 2.3196 2.6744 2.6768 2.6968 2.6990 3.0835 3.0848 3.2142 3.2151 3.5822 3.5831 3.9333 3.9334 4.2845 4.2857 5.3755 5.3780 5.6484 5.6494 6.7309 6.7314 6.8620 6.8623 6.9808 6.9810 8.2225 8.2250 8.4463 8.4532 8.5625 8.5627 8.7096 8.7158 k = 0.5263 0.0801-0.2565 ( 4870 PWs) bands (ev): -8.8327 -8.8326 -8.4550 -8.4550 -6.9853 -6.9851 -5.9941 -5.9939 0.1742 0.1747 0.5897 0.5900 2.3965 2.4038 2.6959 2.6967 2.7825 2.7847 3.1023 3.1041 3.2173 3.2186 3.6198 3.6206 3.9305 3.9305 4.2533 4.2546 5.4558 5.4581 5.6848 5.6858 6.7315 6.7321 6.8359 6.8361 6.9566 6.9568 8.2292 8.2323 8.4076 8.4151 8.5697 8.5701 8.6434 8.6497 k = 0.5230 0.0796-0.2189 ( 4867 PWs) bands (ev): -8.8450 -8.8450 -8.4671 -8.4671 -6.9962 -6.9961 -5.9990 -5.9989 0.1667 0.1671 0.5802 0.5805 2.4752 2.4814 2.7141 2.7148 2.8639 2.8644 3.1192 3.1217 3.2193 3.2212 3.6572 3.6581 3.9279 3.9279 4.2193 4.2205 5.5316 5.5337 5.7194 5.7202 6.7306 6.7312 6.8109 6.8109 6.9327 6.9329 8.2058 8.2082 8.3947 8.4015 8.5740 8.5754 8.5893 8.5963 k = 0.5197 0.0791-0.1813 ( 4873 PWs) bands (ev): -8.8558 -8.8557 -8.4777 -8.4776 -7.0057 -7.0056 -6.0034 -6.0033 0.1600 0.1603 0.5719 0.5721 2.5460 2.5513 2.7306 2.7312 2.9365 2.9382 3.1344 3.1378 3.2205 3.2229 3.6945 3.6955 3.9257 3.9257 4.1826 4.1839 5.6017 5.6035 5.7518 5.7526 6.7277 6.7283 6.7874 6.7875 6.9100 6.9101 8.1635 8.1650 8.3888 8.3938 8.5518 8.5550 8.5841 8.5855 k = 0.5164 0.0786-0.1436 ( 4871 PWs) bands (ev): -8.8649 -8.8648 -8.4866 -8.4866 -7.0138 -7.0137 -6.0071 -6.0070 0.1540 0.1543 0.5647 0.5649 2.6078 2.6121 2.7455 2.7461 2.9996 3.0039 3.1479 3.1526 3.2210 3.2240 3.7320 3.7330 3.9237 3.9238 4.1438 4.1452 5.6643 5.6658 5.7821 5.7828 6.7226 6.7232 6.7664 6.7666 6.8894 6.8895 8.1175 8.1183 8.3695 8.3723 8.5447 8.5469 8.5892 8.5899 k = 0.5131 0.0781-0.1060 ( 4869 PWs) bands (ev): -8.8723 -8.8723 -8.4939 -8.4939 -7.0205 -7.0204 -6.0101 -6.0101 0.1490 0.1493 0.5588 0.5590 2.6589 2.6622 2.7594 2.7599 3.0519 3.0590 3.1602 3.1663 3.2209 3.2245 3.7698 3.7710 3.9221 3.9222 4.1032 4.1046 5.7172 5.7184 5.8100 5.8105 6.7151 6.7157 6.7487 6.7490 6.8720 6.8721 8.0752 8.0757 8.3393 8.3406 8.5553 8.5563 8.5938 8.5943 k = 0.5098 0.0776-0.0683 ( 4869 PWs) bands (ev): -8.8782 -8.8781 -8.4997 -8.4997 -7.0256 -7.0256 -6.0125 -6.0125 0.1451 0.1452 0.5542 0.5543 2.6976 2.6999 2.7729 2.7732 3.0919 3.1011 3.1727 3.1796 3.2203 3.2244 3.8082 3.8096 3.9209 3.9211 4.0614 4.0629 5.7585 5.7593 5.8354 5.8358 6.7060 6.7065 6.7351 6.7352 6.8584 6.8585 8.0400 8.0404 8.3091 8.3097 8.5705 8.5709 8.5979 8.5983 k = 0.5066 0.0771-0.0307 ( 4855 PWs) bands (ev): -8.8823 -8.8823 -8.5038 -8.5038 -7.0293 -7.0293 -6.0142 -6.0142 0.1422 0.1423 0.5509 0.5510 2.7229 2.7243 2.7858 2.7860 3.1188 3.1274 3.1869 3.1922 3.2192 3.2236 3.8473 3.8489 3.9201 3.9204 4.0191 4.0205 5.7869 5.7873 5.8571 5.8572 6.6973 6.6976 6.7254 6.7255 6.8490 6.8490 8.0139 8.0141 8.2850 8.2852 8.5832 8.5833 8.6019 8.6023 k = 0.5033 0.0766 0.0070 ( 4856 PWs) bands (ev): -8.8848 -8.8848 -8.5062 -8.5062 -7.0315 -7.0315 -6.0153 -6.0152 0.1405 0.1406 0.5490 0.5490 2.7363 2.7369 2.7959 2.7959 3.1342 3.1391 3.2007 3.2024 3.2178 3.2215 3.8861 3.8879 3.9203 3.9208 3.9773 3.9786 5.8030 5.8032 5.8720 5.8721 6.6910 6.6911 6.7195 6.7195 6.8434 6.8434 7.9979 7.9980 8.2697 8.2698 8.5903 8.5904 8.6058 8.6060 k = 0.5000 0.0761 0.0446 ( 4854 PWs) bands (ev): -8.8857 -8.8857 -8.5070 -8.5070 -7.0323 -7.0323 -6.0156 -6.0156 0.1400 0.1400 0.5483 0.5483 2.7406 2.7406 2.7997 2.7997 3.1406 3.1406 3.2072 3.2072 3.2181 3.2181 3.9101 3.9101 3.9284 3.9284 3.9461 3.9461 5.8082 5.8082 5.8774 5.8774 6.6888 6.6888 6.7175 6.7175 6.8416 6.8416 7.9925 7.9925 8.2645 8.2645 8.5924 8.5924 8.6076 8.6076 k = 0.5000-1.6052-0.9410 ( 4836 PWs) bands (ev): -7.7455 -7.7455 -7.4075 -7.4075 -6.0303 -6.0303 -5.7837 -5.7837 -1.4584 -1.4584 -1.0974 -1.0974 1.3959 1.3959 1.5730 1.5730 1.7748 1.7748 1.9146 1.9146 2.1989 2.1989 2.8328 2.8328 3.5363 3.5363 3.7300 3.7300 4.1499 4.1499 4.4279 4.4279 6.3941 6.3941 7.1160 7.1160 7.1886 7.1886 7.4002 7.4002 7.6904 7.6904 8.3390 8.3390 8.4677 8.4677 k = 0.5365-1.5967-0.9361 ( 4838 PWs) bands (ev): -7.7455 -7.7455 -7.4075 -7.4075 -6.0304 -6.0303 -5.7837 -5.7837 -1.4584 -1.4584 -1.0972 -1.0972 1.3949 1.3950 1.5677 1.5678 1.7749 1.7750 1.9218 1.9221 2.1989 2.1989 2.8349 2.8349 3.5327 3.5329 3.7292 3.7293 4.1500 4.1500 4.4278 4.4278 6.3943 6.3943 7.1160 7.1160 7.1886 7.1886 7.4009 7.4013 7.6907 7.6911 8.3360 8.3362 8.4679 8.4679 k = 0.5729-1.5882-0.9311 ( 4837 PWs) bands (ev): -7.7455 -7.7455 -7.4076 -7.4076 -6.0304 -6.0304 -5.7838 -5.7837 -1.4582 -1.4582 -1.0968 -1.0968 1.3920 1.3921 1.5532 1.5535 1.7751 1.7753 1.9423 1.9427 2.1989 2.1990 2.8408 2.8409 3.5227 3.5231 3.7266 3.7270 4.1503 4.1503 4.4275 4.4275 6.3947 6.3947 7.1159 7.1160 7.1886 7.1887 7.4033 7.4040 7.6919 7.6927 8.3275 8.3279 8.4686 8.4686 k = 0.6094-1.5798-0.9262 ( 4833 PWs) bands (ev): -7.7456 -7.7456 -7.4076 -7.4076 -6.0304 -6.0304 -5.7838 -5.7838 -1.4580 -1.4580 -1.0962 -1.0962 1.3874 1.3876 1.5327 1.5331 1.7755 1.7756 1.9731 1.9736 2.1989 2.1991 2.8503 2.8504 3.5073 3.5079 3.7219 3.7224 4.1507 4.1508 4.4269 4.4270 6.3953 6.3954 7.1159 7.1160 7.1885 7.1887 7.4073 7.4083 7.6940 7.6952 8.3147 8.3152 8.4697 8.4697 k = 0.6458-1.5713-0.9212 ( 4837 PWs) bands (ev): -7.7457 -7.7457 -7.4077 -7.4077 -6.0305 -6.0304 -5.7838 -5.7838 -1.4577 -1.4577 -1.0954 -1.0953 1.3814 1.3816 1.5091 1.5096 1.7757 1.7759 2.0109 2.0116 2.1990 2.1993 2.8623 2.8624 3.4881 3.4889 3.7144 3.7150 4.1513 4.1514 4.4262 4.4263 6.3962 6.3962 7.1158 7.1159 7.1885 7.1886 7.4125 7.4138 7.6971 7.6986 8.2990 8.2996 8.4711 8.4711 k = 0.6823-1.5629-0.9163 ( 4837 PWs) bands (ev): -7.7458 -7.7458 -7.4078 -7.4078 -6.0305 -6.0305 -5.7839 -5.7838 -1.4574 -1.4573 -1.0943 -1.0943 1.3743 1.3747 1.4846 1.4852 1.7760 1.7761 2.0533 2.0541 2.1992 2.1995 2.8756 2.8757 3.4671 3.4679 3.7039 3.7046 4.1520 4.1521 4.4254 4.4255 6.3971 6.3971 7.1157 7.1159 7.1884 7.1886 7.4187 7.4202 7.7010 7.7028 8.2818 8.2825 8.4728 8.4729 k = 0.7188-1.5544-0.9113 ( 4831 PWs) bands (ev): -7.7459 -7.7459 -7.4079 -7.4079 -6.0306 -6.0306 -5.7839 -5.7838 -1.4569 -1.4569 -1.0932 -1.0932 1.3666 1.3670 1.4609 1.4615 1.7761 1.7762 2.0981 2.0990 2.1994 2.2000 2.8887 2.8889 3.4463 3.4472 3.6901 3.6908 4.1527 4.1528 4.4245 4.4246 6.3982 6.3982 7.1156 7.1158 7.1884 7.1886 7.4255 7.4272 7.7058 7.7078 8.2644 8.2652 8.4748 8.4749 k = 0.7552-1.5460-0.9063 ( 4831 PWs) bands (ev): -7.7460 -7.7460 -7.4081 -7.4081 -6.0307 -6.0307 -5.7840 -5.7839 -1.4564 -1.4563 -1.0920 -1.0919 1.3587 1.3592 1.4389 1.4396 1.7763 1.7764 2.1432 2.1446 2.2000 2.2010 2.8999 2.9001 3.4281 3.4291 3.6731 3.6739 4.1535 4.1536 4.4236 4.4237 6.3992 6.3993 7.1154 7.1157 7.1883 7.1885 7.4324 7.4342 7.7112 7.7133 8.2479 8.2487 8.4768 8.4769 k = 0.7917-1.5375-0.9014 ( 4837 PWs) bands (ev): -7.7462 -7.7462 -7.4083 -7.4083 -6.0309 -6.0308 -5.7840 -5.7839 -1.4558 -1.4557 -1.0908 -1.0907 1.3510 1.3516 1.4192 1.4200 1.7764 1.7765 2.1834 2.1863 2.2037 2.2063 2.9074 2.9075 3.4146 3.4156 3.6534 3.6543 4.1542 4.1543 4.4228 4.4229 6.4002 6.4002 7.1153 7.1156 7.1882 7.1884 7.4391 7.4409 7.7170 7.7191 8.2328 8.2335 8.4788 8.4789 k = 0.8281-1.5291-0.8964 ( 4840 PWs) bands (ev): -7.7464 -7.7464 -7.4085 -7.4084 -6.0310 -6.0309 -5.7840 -5.7839 -1.4552 -1.4551 -1.0896 -1.0895 1.3439 1.3446 1.4023 1.4032 1.7766 1.7766 2.1961 2.1974 2.2357 2.2368 2.9101 2.9102 3.4075 3.4084 3.6319 3.6327 4.1549 4.1550 4.4220 4.4222 6.4010 6.4011 7.1151 7.1154 7.1882 7.1884 7.4452 7.4469 7.7229 7.7248 8.2196 8.2203 8.4807 8.4808 Writing output data file Al2FeS4.save init_run : 4.05s CPU 12.63s WALL ( 1 calls) electrons : 2360.36s CPU 2379.34s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.56s CPU 1.57s WALL ( 1 calls) Called by electrons: c_bands : 2360.25s CPU 2379.05s WALL ( 1 calls) v_of_rho : 0.17s CPU 0.93s WALL ( 1 calls) v_h : 0.01s CPU 0.01s WALL ( 1 calls) v_xc : 0.16s CPU 0.66s WALL ( 1 calls) newd : 0.70s CPU 0.88s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.10s WALL ( 313 calls) cegterg : 2191.38s CPU 2206.76s WALL ( 690 calls) Called by sum_band: Called by *egterg: h_psi : 2027.04s CPU 2046.30s WALL ( 11566 calls) s_psi : 54.79s CPU 54.95s WALL ( 11566 calls) g_psi : 0.73s CPU 0.78s WALL ( 10563 calls) cdiaghg : 170.12s CPU 168.45s WALL ( 10876 calls) cegterg:over : 47.30s CPU 43.78s WALL ( 10563 calls) cegterg:upda : 9.89s CPU 13.32s WALL ( 10563 calls) cegterg:last : 8.51s CPU 9.29s WALL ( 1942 calls) Called by h_psi: h_psi:vloc : 1923.86s CPU 1937.98s WALL ( 11566 calls) h_psi:vnl : 102.84s CPU 107.54s WALL ( 11566 calls) add_vuspsi : 40.50s CPU 44.37s WALL ( 11566 calls) General routines calbec : 62.26s CPU 63.07s WALL ( 11566 calls) fft : 0.86s CPU 1.54s WALL ( 19 calls) ffts : 0.03s CPU 0.03s WALL ( 4 calls) fftw : 1578.48s CPU 1581.50s WALL ( 1132936 calls) interpolate : 0.09s CPU 0.11s WALL ( 4 calls) davcio : 0.03s CPU 0.99s WALL ( 626 calls) Parallel routines fft_scatter : 648.55s CPU 650.15s WALL ( 1132959 calls) PWSCF : 40m14.40s CPU 41m45.57s WALL This run was terminated on: 9:10:38 26Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=