Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:11:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Ba2BrN.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 82 51 15 2117 1036 162 Max 83 52 16 2120 1057 164 Sum 2983 1859 541 76253 37627 5891 bravais-lattice index = 14 lattice parameter (alat) = 15.3894 a.u. unit-cell volume = 784.6267 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.389396 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.869944 celldm(5)= 0.869944 celldm(6)= 0.869944 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.869944 0.493151 0.000000 ) a(3) = ( 0.869944 0.229426 0.436534 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.764050 -1.065723 ) b(2) = ( 0.000000 2.027775 -1.065723 ) b(3) = ( 0.000000 0.000000 2.290772 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Br 7.00 79.90400 Br( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 293 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034130 k( 2) = ( 0.0111111 -0.0196005 -0.0118414), wk = 0.0034130 k( 3) = ( 0.0222222 -0.0392011 -0.0236827), wk = 0.0034130 k( 4) = ( 0.0333333 -0.0588016 -0.0355241), wk = 0.0034130 k( 5) = ( 0.0444444 -0.0784022 -0.0473655), wk = 0.0034130 k( 6) = ( 0.0555556 -0.0980028 -0.0592069), wk = 0.0034130 k( 7) = ( 0.0666667 -0.1176033 -0.0710482), wk = 0.0034130 k( 8) = ( 0.0777778 -0.1372039 -0.0828896), wk = 0.0034130 k( 9) = ( 0.0888889 -0.1568044 -0.0947310), wk = 0.0034130 k( 10) = ( 0.1000000 -0.1764050 -0.1065723), wk = 0.0034130 k( 11) = ( 0.1111111 -0.1960055 -0.1184137), wk = 0.0034130 k( 12) = ( 0.1222222 -0.2156061 -0.1302551), wk = 0.0034130 k( 13) = ( 0.1333333 -0.2352066 -0.1420964), wk = 0.0034130 k( 14) = ( 0.1444444 -0.2548071 -0.1539378), wk = 0.0034130 k( 15) = ( 0.1555556 -0.2744077 -0.1657792), wk = 0.0034130 k( 16) = ( 0.1666667 -0.2940083 -0.1776205), wk = 0.0034130 k( 17) = ( 0.1777778 -0.3136088 -0.1894619), wk = 0.0034130 k( 18) = ( 0.1888889 -0.3332094 -0.2013033), wk = 0.0034130 k( 19) = ( 0.2000000 -0.3528099 -0.2131447), wk = 0.0034130 k( 20) = ( 0.2111111 -0.3724105 -0.2249860), wk = 0.0034130 k( 21) = ( 0.2222222 -0.3920110 -0.2368274), wk = 0.0034130 k( 22) = ( 0.2333333 -0.4116116 -0.2486688), wk = 0.0034130 k( 23) = ( 0.2444444 -0.4312121 -0.2605101), wk = 0.0034130 k( 24) = ( 0.2555556 -0.4508127 -0.2723515), wk = 0.0034130 k( 25) = ( 0.2666667 -0.4704132 -0.2841929), wk = 0.0034130 k( 26) = ( 0.2777778 -0.4900138 -0.2960342), wk = 0.0034130 k( 27) = ( 0.2888889 -0.5096143 -0.3078756), wk = 0.0034130 k( 28) = ( 0.3000000 -0.5292149 -0.3197170), wk = 0.0034130 k( 29) = ( 0.3111111 -0.5488154 -0.3315584), wk = 0.0034130 k( 30) = ( 0.3222222 -0.5684160 -0.3433997), wk = 0.0034130 k( 31) = ( 0.3333333 -0.5880165 -0.3552411), wk = 0.0034130 k( 32) = ( 0.3444444 -0.6076171 -0.3670825), wk = 0.0034130 k( 33) = ( 0.3555556 -0.6272176 -0.3789238), wk = 0.0034130 k( 34) = ( 0.3666667 -0.6468182 -0.3907652), wk = 0.0034130 k( 35) = ( 0.3777778 -0.6664187 -0.4026066), wk = 0.0034130 k( 36) = ( 0.3888889 -0.6860193 -0.4144479), wk = 0.0034130 k( 37) = ( 0.4000000 -0.7056198 -0.4262893), wk = 0.0034130 k( 38) = ( 0.4111111 -0.7252204 -0.4381307), wk = 0.0034130 k( 39) = ( 0.4222222 -0.7448209 -0.4499720), wk = 0.0034130 k( 40) = ( 0.4333333 -0.7644215 -0.4618134), wk = 0.0034130 k( 41) = ( 0.4444444 -0.7840220 -0.4736548), wk = 0.0034130 k( 42) = ( 0.4555556 -0.8036226 -0.4854962), wk = 0.0034130 k( 43) = ( 0.4666667 -0.8232231 -0.4973375), wk = 0.0034130 k( 44) = ( 0.4777778 -0.8428237 -0.5091789), wk = 0.0034130 k( 45) = ( 0.4888889 -0.8624242 -0.5210203), wk = 0.0034130 k( 46) = ( 0.5000000 -0.8820248 -0.5328616), wk = 0.0034130 k( 47) = ( 0.5000000 -0.8820248 -0.5328616), wk = 0.0034130 k( 48) = ( 0.5000000 -0.8688088 -0.5547375), wk = 0.0034130 k( 49) = ( 0.5000000 -0.8555928 -0.5766134), wk = 0.0034130 k( 50) = ( 0.5000000 -0.8423769 -0.5984892), wk = 0.0034130 k( 51) = ( 0.5000000 -0.8291609 -0.6203651), wk = 0.0034130 k( 52) = ( 0.5000000 -0.8159449 -0.6422410), wk = 0.0034130 k( 53) = ( 0.5000000 -0.8027289 -0.6641169), wk = 0.0034130 k( 54) = ( 0.5000000 -0.7895130 -0.6859927), wk = 0.0034130 k( 55) = ( 0.5000000 -0.7762970 -0.7078686), wk = 0.0034130 k( 56) = ( 0.5000000 -0.7630810 -0.7297445), wk = 0.0034130 k( 57) = ( 0.5000000 -0.7498651 -0.7516204), wk = 0.0034130 k( 58) = ( 0.5000000 -0.7366491 -0.7734962), wk = 0.0034130 k( 59) = ( 0.5000000 -0.7234331 -0.7953721), wk = 0.0034130 k( 60) = ( 0.5000000 -0.7102172 -0.8172480), wk = 0.0034130 k( 61) = ( 0.5000000 -0.6970012 -0.8391238), wk = 0.0034130 k( 62) = ( 0.5000000 -0.6837852 -0.8609997), wk = 0.0034130 k( 63) = ( 0.5000000 -0.6705692 -0.8828756), wk = 0.0034130 k( 64) = ( 0.5000000 -0.6573533 -0.9047515), wk = 0.0034130 k( 65) = ( 0.5000000 -0.6441373 -0.9266273), wk = 0.0034130 k( 66) = ( 0.5000000 -0.6309213 -0.9485032), wk = 0.0034130 k( 67) = ( 0.5000000 -0.6177054 -0.9703791), wk = 0.0034130 k( 68) = ( 0.5000000 -0.6044894 -0.9922550), wk = 0.0034130 k( 69) = ( 0.5000000 -0.5912734 -1.0141308), wk = 0.0034130 k( 70) = ( 0.5000000 -0.5780574 -1.0360067), wk = 0.0034130 k( 71) = ( 0.5000000 -0.5648415 -1.0578826), wk = 0.0034130 k( 72) = ( 0.5000000 -0.5516255 -1.0797585), wk = 0.0034130 k( 73) = ( 0.5000000 -0.5384095 -1.1016343), wk = 0.0034130 k( 74) = ( 0.5000000 -0.5251936 -1.1235102), wk = 0.0034130 k( 75) = ( 0.5000000 -0.5119776 -1.1453861), wk = 0.0034130 k( 76) = ( 0.8175107 -0.4282420 -0.9860605), wk = 0.0034130 k( 77) = ( 0.8110309 -0.4168113 -0.9643110), wk = 0.0034130 k( 78) = ( 0.8045511 -0.4053806 -0.9425616), wk = 0.0034130 k( 79) = ( 0.7980713 -0.3939499 -0.9208121), wk = 0.0034130 k( 80) = ( 0.7915915 -0.3825192 -0.8990627), wk = 0.0034130 k( 81) = ( 0.7851117 -0.3710885 -0.8773132), wk = 0.0034130 k( 82) = ( 0.7786319 -0.3596578 -0.8555638), wk = 0.0034130 k( 83) = ( 0.7721520 -0.3482270 -0.8338143), wk = 0.0034130 k( 84) = ( 0.7656722 -0.3367963 -0.8120649), wk = 0.0034130 k( 85) = ( 0.7591924 -0.3253656 -0.7903154), wk = 0.0034130 k( 86) = ( 0.7527126 -0.3139349 -0.7685660), wk = 0.0034130 k( 87) = ( 0.7462328 -0.3025042 -0.7468165), wk = 0.0034130 k( 88) = ( 0.7397530 -0.2910735 -0.7250670), wk = 0.0034130 k( 89) = ( 0.7332732 -0.2796428 -0.7033176), wk = 0.0034130 k( 90) = ( 0.7267934 -0.2682121 -0.6815681), wk = 0.0034130 k( 91) = ( 0.7203136 -0.2567814 -0.6598187), wk = 0.0034130 k( 92) = ( 0.7138338 -0.2453507 -0.6380692), wk = 0.0034130 k( 93) = ( 0.7073539 -0.2339200 -0.6163198), wk = 0.0034130 k( 94) = ( 0.7008741 -0.2224893 -0.5945703), wk = 0.0034130 k( 95) = ( 0.6943943 -0.2110586 -0.5728209), wk = 0.0034130 k( 96) = ( 0.6879145 -0.1996279 -0.5510714), wk = 0.0034130 k( 97) = ( 0.6814347 -0.1881972 -0.5293220), wk = 0.0034130 k( 98) = ( 0.6749549 -0.1767664 -0.5075725), wk = 0.0034130 k( 99) = ( 0.6684751 -0.1653357 -0.4858230), wk = 0.0034130 k( 100) = ( 0.6619953 -0.1539050 -0.4640736), wk = 0.0034130 k( 101) = ( 0.6555155 -0.1424743 -0.4423241), wk = 0.0034130 k( 102) = ( 0.6490356 -0.1310436 -0.4205747), wk = 0.0034130 k( 103) = ( 0.6425558 -0.1196129 -0.3988252), wk = 0.0034130 k( 104) = ( 0.6360760 -0.1081822 -0.3770758), wk = 0.0034130 k( 105) = ( 0.6295962 -0.0967515 -0.3553263), wk = 0.0034130 k( 106) = ( 0.6231164 -0.0853208 -0.3335768), wk = 0.0034130 k( 107) = ( 0.6166366 -0.0738901 -0.3118274), wk = 0.0034130 k( 108) = ( 0.6101568 -0.0624594 -0.2900779), wk = 0.0034130 k( 109) = ( 0.6036770 -0.0510287 -0.2683285), wk = 0.0034130 k( 110) = ( 0.5971972 -0.0395980 -0.2465790), wk = 0.0034130 k( 111) = ( 0.5907174 -0.0281673 -0.2248296), wk = 0.0034130 k( 112) = ( 0.5842375 -0.0167365 -0.2030801), wk = 0.0034130 k( 113) = ( 0.5777577 -0.0053058 -0.1813307), wk = 0.0034130 k( 114) = ( 0.5712779 0.0061249 -0.1595812), wk = 0.0034130 k( 115) = ( 0.5647981 0.0175556 -0.1378318), wk = 0.0034130 k( 116) = ( 0.5583183 0.0289863 -0.1160823), wk = 0.0034130 k( 117) = ( 0.5518385 0.0404170 -0.0943329), wk = 0.0034130 k( 118) = ( 0.5453587 0.0518477 -0.0725834), wk = 0.0034130 k( 119) = ( 0.5388789 0.0632784 -0.0508339), wk = 0.0034130 k( 120) = ( 0.5323990 0.0747091 -0.0290845), wk = 0.0034130 k( 121) = ( 0.5259192 0.0861398 -0.0073350), wk = 0.0034130 k( 122) = ( 0.5194394 0.0975705 0.0144144), wk = 0.0034130 k( 123) = ( 0.5129596 0.1090012 0.0361639), wk = 0.0034130 k( 124) = ( 0.5064798 0.1204319 0.0579133), wk = 0.0034130 k( 125) = ( 0.5000000 0.1318626 0.0796628), wk = 0.0034130 k( 126) = ( 0.5000000 0.1318626 0.0796628), wk = 0.0034130 k( 127) = ( 0.4761905 0.1255835 0.0758693), wk = 0.0034130 k( 128) = ( 0.4523810 0.1193043 0.0720758), wk = 0.0034130 k( 129) = ( 0.4285714 0.1130251 0.0682824), wk = 0.0034130 k( 130) = ( 0.4047619 0.1067460 0.0644889), wk = 0.0034130 k( 131) = ( 0.3809524 0.1004668 0.0606955), wk = 0.0034130 k( 132) = ( 0.3571429 0.0941876 0.0569020), wk = 0.0034130 k( 133) = ( 0.3333333 0.0879084 0.0531085), wk = 0.0034130 k( 134) = ( 0.3095238 0.0816293 0.0493151), wk = 0.0034130 k( 135) = ( 0.2857143 0.0753501 0.0455216), wk = 0.0034130 k( 136) = ( 0.2619048 0.0690709 0.0417281), wk = 0.0034130 k( 137) = ( 0.2380952 0.0627917 0.0379347), wk = 0.0034130 k( 138) = ( 0.2142857 0.0565126 0.0341412), wk = 0.0034130 k( 139) = ( 0.1904762 0.0502334 0.0303477), wk = 0.0034130 k( 140) = ( 0.1666667 0.0439542 0.0265543), wk = 0.0034130 k( 141) = ( 0.1428571 0.0376750 0.0227608), wk = 0.0034130 k( 142) = ( 0.1190476 0.0313959 0.0189673), wk = 0.0034130 k( 143) = ( 0.0952381 0.0251167 0.0151739), wk = 0.0034130 k( 144) = ( 0.0714286 0.0188375 0.0113804), wk = 0.0034130 k( 145) = ( 0.0476191 0.0125583 0.0075869), wk = 0.0034130 k( 146) = ( 0.0238095 0.0062792 0.0037935), wk = 0.0034130 k( 147) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034130 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034130 k( 149) = ( 0.0065624 -0.0115764 -0.0220267), wk = 0.0034130 k( 150) = ( 0.0131248 -0.0231528 -0.0440533), wk = 0.0034130 k( 151) = ( 0.0196872 -0.0347292 -0.0660800), wk = 0.0034130 k( 152) = ( 0.0262496 -0.0463056 -0.0881066), wk = 0.0034130 k( 153) = ( 0.0328120 -0.0578820 -0.1101333), wk = 0.0034130 k( 154) = ( 0.0393744 -0.0694584 -0.1321599), wk = 0.0034130 k( 155) = ( 0.0459368 -0.0810348 -0.1541866), wk = 0.0034130 k( 156) = ( 0.0524992 -0.0926112 -0.1762133), wk = 0.0034130 k( 157) = ( 0.0590616 -0.1041875 -0.1982399), wk = 0.0034130 k( 158) = ( 0.0656240 -0.1157639 -0.2202666), wk = 0.0034130 k( 159) = ( 0.0721864 -0.1273403 -0.2422932), wk = 0.0034130 k( 160) = ( 0.0787488 -0.1389167 -0.2643198), wk = 0.0034130 k( 161) = ( 0.0853112 -0.1504931 -0.2863465), wk = 0.0034130 k( 162) = ( 0.0918736 -0.1620695 -0.3083732), wk = 0.0034130 k( 163) = ( 0.0984359 -0.1736459 -0.3303998), wk = 0.0034130 k( 164) = ( 0.1049984 -0.1852223 -0.3524265), wk = 0.0034130 k( 165) = ( 0.1115608 -0.1967987 -0.3744531), wk = 0.0034130 k( 166) = ( 0.1181231 -0.2083751 -0.3964798), wk = 0.0034130 k( 167) = ( 0.1246855 -0.2199515 -0.4185064), wk = 0.0034130 k( 168) = ( 0.1312479 -0.2315279 -0.4405331), wk = 0.0034130 k( 169) = ( 0.1378103 -0.2431042 -0.4625597), wk = 0.0034130 k( 170) = ( 0.1443727 -0.2546806 -0.4845864), wk = 0.0034130 k( 171) = ( 0.1509351 -0.2662570 -0.5066131), wk = 0.0034130 k( 172) = ( 0.1574975 -0.2778334 -0.5286397), wk = 0.0034130 k( 173) = ( 0.1640599 -0.2894098 -0.5506664), wk = 0.0034130 k( 174) = ( 0.1706223 -0.3009862 -0.5726930), wk = 0.0034130 k( 175) = ( 0.1771847 -0.3125626 -0.5947197), wk = 0.0034130 k( 176) = ( 0.1837471 -0.3241390 -0.6167463), wk = 0.0034130 k( 177) = ( 0.1903095 -0.3357154 -0.6387730), wk = 0.0034130 k( 178) = ( 0.1968719 -0.3472918 -0.6607997), wk = 0.0034130 k( 179) = ( 0.2034343 -0.3588682 -0.6828263), wk = 0.0034130 k( 180) = ( 0.2099967 -0.3704446 -0.7048530), wk = 0.0034130 k( 181) = ( 0.2165591 -0.3820210 -0.7268796), wk = 0.0034130 k( 182) = ( 0.2231215 -0.3935974 -0.7489063), wk = 0.0034130 k( 183) = ( 0.2296839 -0.4051738 -0.7709329), wk = 0.0034130 k( 184) = ( 0.2362463 -0.4167502 -0.7929596), wk = 0.0034130 k( 185) = ( 0.2428087 -0.4283266 -0.8149862), wk = 0.0034130 k( 186) = ( 0.2493711 -0.4399029 -0.8370129), wk = 0.0034130 k( 187) = ( 0.2559335 -0.4514793 -0.8590395), wk = 0.0034130 k( 188) = ( 0.2624959 -0.4630557 -0.8810662), wk = 0.0034130 k( 189) = ( 0.2690583 -0.4746321 -0.9030928), wk = 0.0034130 k( 190) = ( 0.2756207 -0.4862085 -0.9251195), wk = 0.0034130 k( 191) = ( 0.2821831 -0.4977849 -0.9471462), wk = 0.0034130 k( 192) = ( 0.2887455 -0.5093613 -0.9691728), wk = 0.0034130 k( 193) = ( 0.2953079 -0.5209377 -0.9911995), wk = 0.0034130 k( 194) = ( 0.3018703 -0.5325141 -1.0132261), wk = 0.0034130 k( 195) = ( 0.3084326 -0.5440905 -1.0352528), wk = 0.0034130 k( 196) = ( 0.3149950 -0.5556669 -1.0572794), wk = 0.0034130 k( 197) = ( 0.3215575 -0.5672433 -1.0793061), wk = 0.0034130 k( 198) = ( 0.3281198 -0.5788197 -1.1013328), wk = 0.0034130 k( 199) = ( 0.3346822 -0.5903960 -1.1233594), wk = 0.0034130 k( 200) = ( 0.3412446 -0.6019724 -1.1453861), wk = 0.0034130 k( 201) = ( 0.6587554 -0.4701098 -1.0657233), wk = 0.0034130 k( 202) = ( 0.6524051 -0.4460309 -1.0657233), wk = 0.0034130 k( 203) = ( 0.6460549 -0.4219520 -1.0657233), wk = 0.0034130 k( 204) = ( 0.6397047 -0.3978731 -1.0657233), wk = 0.0034130 k( 205) = ( 0.6333545 -0.3737942 -1.0657233), wk = 0.0034130 k( 206) = ( 0.6270043 -0.3497153 -1.0657233), wk = 0.0034130 k( 207) = ( 0.6206541 -0.3256364 -1.0657233), wk = 0.0034130 k( 208) = ( 0.6143039 -0.3015575 -1.0657233), wk = 0.0034130 k( 209) = ( 0.6079537 -0.2774786 -1.0657233), wk = 0.0034130 k( 210) = ( 0.6016034 -0.2533997 -1.0657233), wk = 0.0034130 k( 211) = ( 0.5952532 -0.2293208 -1.0657233), wk = 0.0034130 k( 212) = ( 0.5889030 -0.2052419 -1.0657233), wk = 0.0034130 k( 213) = ( 0.5825528 -0.1811630 -1.0657233), wk = 0.0034130 k( 214) = ( 0.5762026 -0.1570841 -1.0657233), wk = 0.0034130 k( 215) = ( 0.5698524 -0.1330052 -1.0657233), wk = 0.0034130 k( 216) = ( 0.5635021 -0.1089263 -1.0657233), wk = 0.0034130 k( 217) = ( 0.5571519 -0.0848474 -1.0657233), wk = 0.0034130 k( 218) = ( 0.5508017 -0.0607686 -1.0657233), wk = 0.0034130 k( 219) = ( 0.5444515 -0.0366896 -1.0657233), wk = 0.0034130 k( 220) = ( 0.5381013 -0.0126108 -1.0657233), wk = 0.0034130 k( 221) = ( 0.5317511 0.0114682 -1.0657233), wk = 0.0034130 k( 222) = ( 0.5254009 0.0355470 -1.0657233), wk = 0.0034130 k( 223) = ( 0.5190506 0.0596260 -1.0657233), wk = 0.0034130 k( 224) = ( 0.5127004 0.0837048 -1.0657233), wk = 0.0034130 k( 225) = ( 0.5063502 0.1077838 -1.0657233), wk = 0.0034130 k( 226) = ( 0.5000000 0.1318626 -1.0657233), wk = 0.0034130 k( 227) = ( 0.5000000 0.1318626 -1.0657233), wk = 0.0034130 k( 228) = ( 0.5198444 0.1370961 -1.0557654), wk = 0.0034130 k( 229) = ( 0.5396888 0.1423296 -1.0458076), wk = 0.0034130 k( 230) = ( 0.5595333 0.1475631 -1.0358497), wk = 0.0034130 k( 231) = ( 0.5793777 0.1527965 -1.0258919), wk = 0.0034130 k( 232) = ( 0.5992221 0.1580300 -1.0159340), wk = 0.0034130 k( 233) = ( 0.6190665 0.1632635 -1.0059762), wk = 0.0034130 k( 234) = ( 0.6389109 0.1684970 -0.9960183), wk = 0.0034130 k( 235) = ( 0.6587554 0.1737305 -0.9860605), wk = 0.0034130 k( 236) = ( 0.6587554 0.1737305 -0.9860605), wk = 0.0034130 k( 237) = ( 0.6549755 0.1727336 -0.9606861), wk = 0.0034130 k( 238) = ( 0.6511956 0.1717367 -0.9353118), wk = 0.0034130 k( 239) = ( 0.6474157 0.1707399 -0.9099374), wk = 0.0034130 k( 240) = ( 0.6436358 0.1697430 -0.8845630), wk = 0.0034130 k( 241) = ( 0.6398559 0.1687462 -0.8591887), wk = 0.0034130 k( 242) = ( 0.6360760 0.1677493 -0.8338143), wk = 0.0034130 k( 243) = ( 0.6322961 0.1667525 -0.8084399), wk = 0.0034130 k( 244) = ( 0.6285162 0.1657556 -0.7830656), wk = 0.0034130 k( 245) = ( 0.6247364 0.1647588 -0.7576912), wk = 0.0034130 k( 246) = ( 0.6209565 0.1637619 -0.7323169), wk = 0.0034130 k( 247) = ( 0.6171766 0.1627651 -0.7069425), wk = 0.0034130 k( 248) = ( 0.6133967 0.1617682 -0.6815681), wk = 0.0034130 k( 249) = ( 0.6096168 0.1607714 -0.6561938), wk = 0.0034130 k( 250) = ( 0.6058369 0.1597745 -0.6308194), wk = 0.0034130 k( 251) = ( 0.6020570 0.1587777 -0.6054451), wk = 0.0034130 k( 252) = ( 0.5982771 0.1577808 -0.5800707), wk = 0.0034130 k( 253) = ( 0.5944972 0.1567840 -0.5546963), wk = 0.0034130 k( 254) = ( 0.5907174 0.1557871 -0.5293220), wk = 0.0034130 k( 255) = ( 0.5869375 0.1547903 -0.5039476), wk = 0.0034130 k( 256) = ( 0.5831576 0.1537934 -0.4785732), wk = 0.0034130 k( 257) = ( 0.5793777 0.1527965 -0.4531989), wk = 0.0034130 k( 258) = ( 0.5755978 0.1517997 -0.4278245), wk = 0.0034130 k( 259) = ( 0.5718179 0.1508028 -0.4024501), wk = 0.0034130 k( 260) = ( 0.5680380 0.1498060 -0.3770758), wk = 0.0034130 k( 261) = ( 0.5642581 0.1488091 -0.3517014), wk = 0.0034130 k( 262) = ( 0.5604782 0.1478123 -0.3263270), wk = 0.0034130 k( 263) = ( 0.5566983 0.1468154 -0.3009527), wk = 0.0034130 k( 264) = ( 0.5529184 0.1458186 -0.2755783), wk = 0.0034130 k( 265) = ( 0.5491386 0.1448217 -0.2502039), wk = 0.0034130 k( 266) = ( 0.5453587 0.1438249 -0.2248296), wk = 0.0034130 k( 267) = ( 0.5415788 0.1428280 -0.1994552), wk = 0.0034130 k( 268) = ( 0.5377989 0.1418312 -0.1740809), wk = 0.0034130 k( 269) = ( 0.5340190 0.1408343 -0.1487065), wk = 0.0034130 k( 270) = ( 0.5302391 0.1398375 -0.1233321), wk = 0.0034130 k( 271) = ( 0.5264592 0.1388406 -0.0979578), wk = 0.0034130 k( 272) = ( 0.5226793 0.1378438 -0.0725834), wk = 0.0034130 k( 273) = ( 0.5188995 0.1368469 -0.0472091), wk = 0.0034130 k( 274) = ( 0.5151196 0.1358501 -0.0218347), wk = 0.0034130 k( 275) = ( 0.5113397 0.1348532 0.0035397), wk = 0.0034130 k( 276) = ( 0.5075598 0.1338564 0.0289140), wk = 0.0034130 k( 277) = ( 0.5037799 0.1328595 0.0542884), wk = 0.0034130 k( 278) = ( 0.5000000 0.1318626 0.0796628), wk = 0.0034130 k( 279) = ( 0.5000000 -0.8820248 -0.5328616), wk = 0.0034130 k( 280) = ( 0.5226793 -0.8726060 -0.5271714), wk = 0.0034130 k( 281) = ( 0.5453587 -0.8631872 -0.5214812), wk = 0.0034130 k( 282) = ( 0.5680380 -0.8537685 -0.5157910), wk = 0.0034130 k( 283) = ( 0.5907174 -0.8443497 -0.5101008), wk = 0.0034130 k( 284) = ( 0.6133967 -0.8349310 -0.5044106), wk = 0.0034130 k( 285) = ( 0.6360760 -0.8255122 -0.4987204), wk = 0.0034130 k( 286) = ( 0.6587554 -0.8160934 -0.4930302), wk = 0.0034130 k( 287) = ( 0.6814347 -0.8066747 -0.4873400), wk = 0.0034130 k( 288) = ( 0.7041140 -0.7972559 -0.4816499), wk = 0.0034130 k( 289) = ( 0.7267934 -0.7878372 -0.4759596), wk = 0.0034130 k( 290) = ( 0.7494727 -0.7784184 -0.4702694), wk = 0.0034130 k( 291) = ( 0.7721520 -0.7689997 -0.4645793), wk = 0.0034130 k( 292) = ( 0.7948314 -0.7595809 -0.4588891), wk = 0.0034130 k( 293) = ( 0.8175107 -0.7501621 -0.4531989), wk = 0.0034130 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034130 k( 2) = ( 0.0111111 0.0000000 0.0000000), wk = 0.0034130 k( 3) = ( 0.0222222 0.0000000 0.0000000), wk = 0.0034130 k( 4) = ( 0.0333333 0.0000000 0.0000000), wk = 0.0034130 k( 5) = ( 0.0444444 0.0000000 0.0000000), wk = 0.0034130 k( 6) = ( 0.0555556 0.0000000 0.0000000), wk = 0.0034130 k( 7) = ( 0.0666667 0.0000000 0.0000000), wk = 0.0034130 k( 8) = ( 0.0777778 0.0000000 0.0000000), wk = 0.0034130 k( 9) = ( 0.0888889 0.0000000 0.0000000), wk = 0.0034130 k( 10) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0034130 k( 11) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0034130 k( 12) = ( 0.1222222 0.0000000 0.0000000), wk = 0.0034130 k( 13) = ( 0.1333333 0.0000000 0.0000000), wk = 0.0034130 k( 14) = ( 0.1444444 0.0000000 -0.0000000), wk = 0.0034130 k( 15) = ( 0.1555556 0.0000000 0.0000000), wk = 0.0034130 k( 16) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0034130 k( 17) = ( 0.1777778 0.0000000 0.0000000), wk = 0.0034130 k( 18) = ( 0.1888889 0.0000000 0.0000000), wk = 0.0034130 k( 19) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0034130 k( 20) = ( 0.2111111 0.0000000 0.0000000), wk = 0.0034130 k( 21) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0034130 k( 22) = ( 0.2333333 -0.0000000 0.0000000), wk = 0.0034130 k( 23) = ( 0.2444444 0.0000000 0.0000000), wk = 0.0034130 k( 24) = ( 0.2555556 0.0000000 0.0000000), wk = 0.0034130 k( 25) = ( 0.2666667 0.0000000 0.0000000), wk = 0.0034130 k( 26) = ( 0.2777778 0.0000000 -0.0000000), wk = 0.0034130 k( 27) = ( 0.2888889 0.0000000 0.0000000), wk = 0.0034130 k( 28) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0034130 k( 29) = ( 0.3111111 0.0000000 0.0000000), wk = 0.0034130 k( 30) = ( 0.3222222 0.0000000 0.0000000), wk = 0.0034130 k( 31) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0034130 k( 32) = ( 0.3444444 0.0000000 0.0000000), wk = 0.0034130 k( 33) = ( 0.3555556 0.0000000 0.0000000), wk = 0.0034130 k( 34) = ( 0.3666667 0.0000000 -0.0000000), wk = 0.0034130 k( 35) = ( 0.3777778 0.0000000 0.0000000), wk = 0.0034130 k( 36) = ( 0.3888889 0.0000000 0.0000000), wk = 0.0034130 k( 37) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0034130 k( 38) = ( 0.4111111 0.0000000 0.0000000), wk = 0.0034130 k( 39) = ( 0.4222222 0.0000000 0.0000000), wk = 0.0034130 k( 40) = ( 0.4333333 -0.0000000 -0.0000000), wk = 0.0034130 k( 41) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0034130 k( 42) = ( 0.4555556 0.0000000 0.0000000), wk = 0.0034130 k( 43) = ( 0.4666667 0.0000000 0.0000000), wk = 0.0034130 k( 44) = ( 0.4777778 -0.0000000 0.0000000), wk = 0.0034130 k( 45) = ( 0.4888889 0.0000000 0.0000000), wk = 0.0034130 k( 46) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034130 k( 47) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034130 k( 48) = ( 0.5000000 0.0065175 -0.0065175), wk = 0.0034130 k( 49) = ( 0.5000000 0.0130350 -0.0130349), wk = 0.0034130 k( 50) = ( 0.5000000 0.0195524 -0.0195524), wk = 0.0034130 k( 51) = ( 0.5000000 0.0260699 -0.0260699), wk = 0.0034130 k( 52) = ( 0.5000000 0.0325874 -0.0325874), wk = 0.0034130 k( 53) = ( 0.5000000 0.0391049 -0.0391048), wk = 0.0034130 k( 54) = ( 0.5000000 0.0456223 -0.0456223), wk = 0.0034130 k( 55) = ( 0.5000000 0.0521398 -0.0521398), wk = 0.0034130 k( 56) = ( 0.5000000 0.0586573 -0.0586573), wk = 0.0034130 k( 57) = ( 0.5000000 0.0651747 -0.0651747), wk = 0.0034130 k( 58) = ( 0.5000000 0.0716922 -0.0716922), wk = 0.0034130 k( 59) = ( 0.5000000 0.0782097 -0.0782097), wk = 0.0034130 k( 60) = ( 0.5000000 0.0847272 -0.0847272), wk = 0.0034130 k( 61) = ( 0.5000000 0.0912446 -0.0912446), wk = 0.0034130 k( 62) = ( 0.5000000 0.0977621 -0.0977621), wk = 0.0034130 k( 63) = ( 0.5000000 0.1042796 -0.1042796), wk = 0.0034130 k( 64) = ( 0.5000000 0.1107971 -0.1107971), wk = 0.0034130 k( 65) = ( 0.5000000 0.1173145 -0.1173145), wk = 0.0034130 k( 66) = ( 0.5000000 0.1238320 -0.1238320), wk = 0.0034130 k( 67) = ( 0.5000000 0.1303495 -0.1303495), wk = 0.0034130 k( 68) = ( 0.5000000 0.1368670 -0.1368670), wk = 0.0034130 k( 69) = ( 0.5000000 0.1433844 -0.1433844), wk = 0.0034130 k( 70) = ( 0.5000000 0.1499019 -0.1499019), wk = 0.0034130 k( 71) = ( 0.5000000 0.1564194 -0.1564194), wk = 0.0034130 k( 72) = ( 0.5000000 0.1629369 -0.1629369), wk = 0.0034130 k( 73) = ( 0.5000000 0.1694543 -0.1694543), wk = 0.0034130 k( 74) = ( 0.5000000 0.1759718 -0.1759718), wk = 0.0034130 k( 75) = ( 0.5000000 0.1824893 -0.1824893), wk = 0.0034130 k( 76) = ( 0.8175107 0.5000000 0.1824893), wk = 0.0034130 k( 77) = ( 0.8110309 0.5000000 0.1889691), wk = 0.0034130 k( 78) = ( 0.8045511 0.5000000 0.1954489), wk = 0.0034130 k( 79) = ( 0.7980713 0.5000000 0.2019287), wk = 0.0034130 k( 80) = ( 0.7915915 0.5000000 0.2084085), wk = 0.0034130 k( 81) = ( 0.7851117 0.5000000 0.2148883), wk = 0.0034130 k( 82) = ( 0.7786319 0.5000000 0.2213681), wk = 0.0034130 k( 83) = ( 0.7721520 0.5000000 0.2278479), wk = 0.0034130 k( 84) = ( 0.7656722 0.5000000 0.2343278), wk = 0.0034130 k( 85) = ( 0.7591924 0.5000000 0.2408076), wk = 0.0034130 k( 86) = ( 0.7527126 0.5000000 0.2472874), wk = 0.0034130 k( 87) = ( 0.7462328 0.5000000 0.2537672), wk = 0.0034130 k( 88) = ( 0.7397530 0.5000000 0.2602470), wk = 0.0034130 k( 89) = ( 0.7332732 0.5000000 0.2667268), wk = 0.0034130 k( 90) = ( 0.7267934 0.5000000 0.2732066), wk = 0.0034130 k( 91) = ( 0.7203136 0.5000000 0.2796864), wk = 0.0034130 k( 92) = ( 0.7138338 0.5000000 0.2861663), wk = 0.0034130 k( 93) = ( 0.7073539 0.5000000 0.2926461), wk = 0.0034130 k( 94) = ( 0.7008741 0.5000000 0.2991259), wk = 0.0034130 k( 95) = ( 0.6943943 0.5000000 0.3056057), wk = 0.0034130 k( 96) = ( 0.6879145 0.5000000 0.3120855), wk = 0.0034130 k( 97) = ( 0.6814347 0.5000000 0.3185653), wk = 0.0034130 k( 98) = ( 0.6749549 0.5000000 0.3250451), wk = 0.0034130 k( 99) = ( 0.6684751 0.5000000 0.3315249), wk = 0.0034130 k( 100) = ( 0.6619953 0.5000000 0.3380047), wk = 0.0034130 k( 101) = ( 0.6555155 0.5000000 0.3444845), wk = 0.0034130 k( 102) = ( 0.6490356 0.5000000 0.3509643), wk = 0.0034130 k( 103) = ( 0.6425558 0.5000000 0.3574442), wk = 0.0034130 k( 104) = ( 0.6360760 0.5000000 0.3639240), wk = 0.0034130 k( 105) = ( 0.6295962 0.5000000 0.3704038), wk = 0.0034130 k( 106) = ( 0.6231164 0.5000000 0.3768836), wk = 0.0034130 k( 107) = ( 0.6166366 0.5000000 0.3833634), wk = 0.0034130 k( 108) = ( 0.6101568 0.5000000 0.3898432), wk = 0.0034130 k( 109) = ( 0.6036770 0.5000000 0.3963230), wk = 0.0034130 k( 110) = ( 0.5971972 0.5000000 0.4028028), wk = 0.0034130 k( 111) = ( 0.5907174 0.5000000 0.4092827), wk = 0.0034130 k( 112) = ( 0.5842375 0.5000000 0.4157625), wk = 0.0034130 k( 113) = ( 0.5777577 0.5000000 0.4222423), wk = 0.0034130 k( 114) = ( 0.5712779 0.5000000 0.4287221), wk = 0.0034130 k( 115) = ( 0.5647981 0.5000000 0.4352019), wk = 0.0034130 k( 116) = ( 0.5583183 0.5000000 0.4416817), wk = 0.0034130 k( 117) = ( 0.5518385 0.5000000 0.4481615), wk = 0.0034130 k( 118) = ( 0.5453587 0.5000000 0.4546413), wk = 0.0034130 k( 119) = ( 0.5388789 0.5000000 0.4611211), wk = 0.0034130 k( 120) = ( 0.5323990 0.5000000 0.4676009), wk = 0.0034130 k( 121) = ( 0.5259192 0.5000000 0.4740808), wk = 0.0034130 k( 122) = ( 0.5194394 0.5000000 0.4805606), wk = 0.0034130 k( 123) = ( 0.5129596 0.5000000 0.4870404), wk = 0.0034130 k( 124) = ( 0.5064798 0.5000000 0.4935202), wk = 0.0034130 k( 125) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034130 k( 126) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034130 k( 127) = ( 0.4761905 0.4761905 0.4761905), wk = 0.0034130 k( 128) = ( 0.4523810 0.4523810 0.4523809), wk = 0.0034130 k( 129) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0034130 k( 130) = ( 0.4047619 0.4047619 0.4047619), wk = 0.0034130 k( 131) = ( 0.3809524 0.3809524 0.3809524), wk = 0.0034130 k( 132) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0034130 k( 133) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0034130 k( 134) = ( 0.3095238 0.3095238 0.3095238), wk = 0.0034130 k( 135) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0034130 k( 136) = ( 0.2619048 0.2619048 0.2619048), wk = 0.0034130 k( 137) = ( 0.2380952 0.2380952 0.2380952), wk = 0.0034130 k( 138) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0034130 k( 139) = ( 0.1904762 0.1904762 0.1904762), wk = 0.0034130 k( 140) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0034130 k( 141) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0034130 k( 142) = ( 0.1190476 0.1190476 0.1190476), wk = 0.0034130 k( 143) = ( 0.0952381 0.0952381 0.0952381), wk = 0.0034130 k( 144) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0034130 k( 145) = ( 0.0476191 0.0476191 0.0476191), wk = 0.0034130 k( 146) = ( 0.0238095 0.0238095 0.0238095), wk = 0.0034130 k( 147) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034130 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034130 k( 149) = ( 0.0065624 -0.0000000 -0.0065624), wk = 0.0034130 k( 150) = ( 0.0131248 0.0000000 -0.0131248), wk = 0.0034130 k( 151) = ( 0.0196872 0.0000000 -0.0196872), wk = 0.0034130 k( 152) = ( 0.0262496 0.0000000 -0.0262496), wk = 0.0034130 k( 153) = ( 0.0328120 0.0000000 -0.0328120), wk = 0.0034130 k( 154) = ( 0.0393744 0.0000000 -0.0393744), wk = 0.0034130 k( 155) = ( 0.0459368 0.0000000 -0.0459368), wk = 0.0034130 k( 156) = ( 0.0524992 0.0000000 -0.0524992), wk = 0.0034130 k( 157) = ( 0.0590616 0.0000000 -0.0590616), wk = 0.0034130 k( 158) = ( 0.0656240 0.0000000 -0.0656240), wk = 0.0034130 k( 159) = ( 0.0721864 0.0000000 -0.0721864), wk = 0.0034130 k( 160) = ( 0.0787488 0.0000000 -0.0787488), wk = 0.0034130 k( 161) = ( 0.0853112 0.0000000 -0.0853112), wk = 0.0034130 k( 162) = ( 0.0918736 0.0000000 -0.0918736), wk = 0.0034130 k( 163) = ( 0.0984359 0.0000000 -0.0984359), wk = 0.0034130 k( 164) = ( 0.1049984 0.0000000 -0.1049983), wk = 0.0034130 k( 165) = ( 0.1115608 0.0000000 -0.1115607), wk = 0.0034130 k( 166) = ( 0.1181231 0.0000000 -0.1181231), wk = 0.0034130 k( 167) = ( 0.1246855 0.0000000 -0.1246855), wk = 0.0034130 k( 168) = ( 0.1312479 0.0000000 -0.1312479), wk = 0.0034130 k( 169) = ( 0.1378103 0.0000000 -0.1378103), wk = 0.0034130 k( 170) = ( 0.1443727 0.0000000 -0.1443727), wk = 0.0034130 k( 171) = ( 0.1509351 0.0000000 -0.1509351), wk = 0.0034130 k( 172) = ( 0.1574975 0.0000000 -0.1574975), wk = 0.0034130 k( 173) = ( 0.1640599 -0.0000000 -0.1640599), wk = 0.0034130 k( 174) = ( 0.1706223 0.0000000 -0.1706223), wk = 0.0034130 k( 175) = ( 0.1771847 0.0000000 -0.1771847), wk = 0.0034130 k( 176) = ( 0.1837471 0.0000000 -0.1837471), wk = 0.0034130 k( 177) = ( 0.1903095 0.0000000 -0.1903095), wk = 0.0034130 k( 178) = ( 0.1968719 0.0000000 -0.1968719), wk = 0.0034130 k( 179) = ( 0.2034343 0.0000000 -0.2034343), wk = 0.0034130 k( 180) = ( 0.2099967 0.0000000 -0.2099967), wk = 0.0034130 k( 181) = ( 0.2165591 -0.0000000 -0.2165591), wk = 0.0034130 k( 182) = ( 0.2231215 0.0000000 -0.2231215), wk = 0.0034130 k( 183) = ( 0.2296839 0.0000000 -0.2296839), wk = 0.0034130 k( 184) = ( 0.2362463 0.0000000 -0.2362463), wk = 0.0034130 k( 185) = ( 0.2428087 0.0000000 -0.2428087), wk = 0.0034130 k( 186) = ( 0.2493711 0.0000000 -0.2493711), wk = 0.0034130 k( 187) = ( 0.2559335 0.0000000 -0.2559335), wk = 0.0034130 k( 188) = ( 0.2624959 0.0000000 -0.2624959), wk = 0.0034130 k( 189) = ( 0.2690583 0.0000000 -0.2690583), wk = 0.0034130 k( 190) = ( 0.2756207 0.0000000 -0.2756207), wk = 0.0034130 k( 191) = ( 0.2821831 0.0000000 -0.2821831), wk = 0.0034130 k( 192) = ( 0.2887455 0.0000000 -0.2887455), wk = 0.0034130 k( 193) = ( 0.2953079 0.0000000 -0.2953079), wk = 0.0034130 k( 194) = ( 0.3018703 0.0000000 -0.3018703), wk = 0.0034130 k( 195) = ( 0.3084326 0.0000000 -0.3084326), wk = 0.0034130 k( 196) = ( 0.3149950 0.0000000 -0.3149950), wk = 0.0034130 k( 197) = ( 0.3215575 -0.0000000 -0.3215574), wk = 0.0034130 k( 198) = ( 0.3281198 0.0000000 -0.3281198), wk = 0.0034130 k( 199) = ( 0.3346822 0.0000000 -0.3346822), wk = 0.0034130 k( 200) = ( 0.3412446 0.0000000 -0.3412446), wk = 0.0034130 k( 201) = ( 0.6587554 0.3412446 0.0000000), wk = 0.0034130 k( 202) = ( 0.6524051 0.3475949 0.0000000), wk = 0.0034130 k( 203) = ( 0.6460549 0.3539451 0.0000000), wk = 0.0034130 k( 204) = ( 0.6397047 0.3602953 0.0000000), wk = 0.0034130 k( 205) = ( 0.6333545 0.3666455 -0.0000000), wk = 0.0034130 k( 206) = ( 0.6270043 0.3729957 0.0000000), wk = 0.0034130 k( 207) = ( 0.6206541 0.3793459 0.0000000), wk = 0.0034130 k( 208) = ( 0.6143039 0.3856961 0.0000000), wk = 0.0034130 k( 209) = ( 0.6079537 0.3920464 0.0000000), wk = 0.0034130 k( 210) = ( 0.6016034 0.3983966 -0.0000000), wk = 0.0034130 k( 211) = ( 0.5952532 0.4047468 0.0000000), wk = 0.0034130 k( 212) = ( 0.5889030 0.4110970 0.0000000), wk = 0.0034130 k( 213) = ( 0.5825528 0.4174472 0.0000000), wk = 0.0034130 k( 214) = ( 0.5762026 0.4237974 0.0000000), wk = 0.0034130 k( 215) = ( 0.5698524 0.4301476 -0.0000000), wk = 0.0034130 k( 216) = ( 0.5635021 0.4364979 0.0000000), wk = 0.0034130 k( 217) = ( 0.5571519 0.4428481 -0.0000000), wk = 0.0034130 k( 218) = ( 0.5508017 0.4491983 0.0000000), wk = 0.0034130 k( 219) = ( 0.5444515 0.4555485 0.0000000), wk = 0.0034130 k( 220) = ( 0.5381013 0.4618987 -0.0000000), wk = 0.0034130 k( 221) = ( 0.5317511 0.4682489 0.0000000), wk = 0.0034130 k( 222) = ( 0.5254009 0.4745991 -0.0000000), wk = 0.0034130 k( 223) = ( 0.5190506 0.4809494 0.0000000), wk = 0.0034130 k( 224) = ( 0.5127004 0.4872996 0.0000000), wk = 0.0034130 k( 225) = ( 0.5063502 0.4936498 0.0000000), wk = 0.0034130 k( 226) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034130 k( 227) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034130 k( 228) = ( 0.5198444 0.5198444 0.0228112), wk = 0.0034130 k( 229) = ( 0.5396888 0.5396888 0.0456223), wk = 0.0034130 k( 230) = ( 0.5595333 0.5595333 0.0684335), wk = 0.0034130 k( 231) = ( 0.5793777 0.5793777 0.0912446), wk = 0.0034130 k( 232) = ( 0.5992221 0.5992221 0.1140558), wk = 0.0034130 k( 233) = ( 0.6190665 0.6190665 0.1368670), wk = 0.0034130 k( 234) = ( 0.6389109 0.6389109 0.1596781), wk = 0.0034130 k( 235) = ( 0.6587554 0.6587554 0.1824893), wk = 0.0034130 k( 236) = ( 0.6587554 0.6587554 0.1824893), wk = 0.0034130 k( 237) = ( 0.6549755 0.6549755 0.1900491), wk = 0.0034130 k( 238) = ( 0.6511956 0.6511956 0.1976088), wk = 0.0034130 k( 239) = ( 0.6474157 0.6474157 0.2051686), wk = 0.0034130 k( 240) = ( 0.6436358 0.6436358 0.2127284), wk = 0.0034130 k( 241) = ( 0.6398559 0.6398559 0.2202882), wk = 0.0034130 k( 242) = ( 0.6360760 0.6360760 0.2278479), wk = 0.0034130 k( 243) = ( 0.6322961 0.6322961 0.2354077), wk = 0.0034130 k( 244) = ( 0.6285162 0.6285162 0.2429675), wk = 0.0034130 k( 245) = ( 0.6247364 0.6247364 0.2505273), wk = 0.0034130 k( 246) = ( 0.6209565 0.6209565 0.2580871), wk = 0.0034130 k( 247) = ( 0.6171766 0.6171766 0.2656468), wk = 0.0034130 k( 248) = ( 0.6133967 0.6133967 0.2732066), wk = 0.0034130 k( 249) = ( 0.6096168 0.6096168 0.2807664), wk = 0.0034130 k( 250) = ( 0.6058369 0.6058369 0.2883262), wk = 0.0034130 k( 251) = ( 0.6020570 0.6020570 0.2958860), wk = 0.0034130 k( 252) = ( 0.5982771 0.5982771 0.3034457), wk = 0.0034130 k( 253) = ( 0.5944972 0.5944972 0.3110055), wk = 0.0034130 k( 254) = ( 0.5907174 0.5907174 0.3185653), wk = 0.0034130 k( 255) = ( 0.5869375 0.5869375 0.3261251), wk = 0.0034130 k( 256) = ( 0.5831576 0.5831576 0.3336849), wk = 0.0034130 k( 257) = ( 0.5793777 0.5793777 0.3412446), wk = 0.0034130 k( 258) = ( 0.5755978 0.5755978 0.3488044), wk = 0.0034130 k( 259) = ( 0.5718179 0.5718179 0.3563642), wk = 0.0034130 k( 260) = ( 0.5680380 0.5680380 0.3639240), wk = 0.0034130 k( 261) = ( 0.5642581 0.5642581 0.3714838), wk = 0.0034130 k( 262) = ( 0.5604782 0.5604782 0.3790435), wk = 0.0034130 k( 263) = ( 0.5566983 0.5566983 0.3866033), wk = 0.0034130 k( 264) = ( 0.5529184 0.5529184 0.3941631), wk = 0.0034130 k( 265) = ( 0.5491386 0.5491386 0.4017229), wk = 0.0034130 k( 266) = ( 0.5453587 0.5453587 0.4092827), wk = 0.0034130 k( 267) = ( 0.5415788 0.5415788 0.4168424), wk = 0.0034130 k( 268) = ( 0.5377989 0.5377989 0.4244022), wk = 0.0034130 k( 269) = ( 0.5340190 0.5340190 0.4319620), wk = 0.0034130 k( 270) = ( 0.5302391 0.5302391 0.4395218), wk = 0.0034130 k( 271) = ( 0.5264592 0.5264592 0.4470815), wk = 0.0034130 k( 272) = ( 0.5226793 0.5226793 0.4546413), wk = 0.0034130 k( 273) = ( 0.5188995 0.5188995 0.4622011), wk = 0.0034130 k( 274) = ( 0.5151196 0.5151196 0.4697609), wk = 0.0034130 k( 275) = ( 0.5113397 0.5113397 0.4773207), wk = 0.0034130 k( 276) = ( 0.5075598 0.5075598 0.4848804), wk = 0.0034130 k( 277) = ( 0.5037799 0.5037799 0.4924402), wk = 0.0034130 k( 278) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034130 k( 279) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0034130 k( 280) = ( 0.5226793 0.0243746 0.0243746), wk = 0.0034130 k( 281) = ( 0.5453587 0.0487492 0.0487492), wk = 0.0034130 k( 282) = ( 0.5680380 0.0731239 0.0731239), wk = 0.0034130 k( 283) = ( 0.5907174 0.0974985 0.0974985), wk = 0.0034130 k( 284) = ( 0.6133967 0.1218731 0.1218731), wk = 0.0034130 k( 285) = ( 0.6360760 0.1462477 0.1462477), wk = 0.0034130 k( 286) = ( 0.6587554 0.1706223 0.1706223), wk = 0.0034130 k( 287) = ( 0.6814347 0.1949969 0.1949969), wk = 0.0034130 k( 288) = ( 0.7041140 0.2193716 0.2193716), wk = 0.0034130 k( 289) = ( 0.7267934 0.2437462 0.2437462), wk = 0.0034130 k( 290) = ( 0.7494727 0.2681208 0.2681208), wk = 0.0034130 k( 291) = ( 0.7721520 0.2924954 0.2924954), wk = 0.0034130 k( 292) = ( 0.7948314 0.3168700 0.3168700), wk = 0.0034130 k( 293) = ( 0.8175107 0.3412446 0.3412446), wk = 0.0034130 Dense grid: 76253 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 37627 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 268, 40) NL pseudopotentials 0.20 Mb ( 134, 98) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.02 Mb ( 2118) G-vector shells 0.01 Mb ( 1796) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 268, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.12 Mb ( 98, 2, 40) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./Ba2BrN.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.4 secs Computing kpt #: 2 total cpu time spent up to now is 4.0 secs Computing kpt #: 3 total cpu time spent up to now is 4.6 secs Computing kpt #: 4 total cpu time spent up to now is 5.3 secs Computing kpt #: 5 total cpu time spent up to now is 5.9 secs Computing kpt #: 6 total cpu time spent up to now is 6.6 secs Computing kpt #: 7 total cpu time spent up to now is 7.2 secs Computing kpt #: 8 total cpu time spent up to now is 7.9 secs Computing kpt #: 9 total cpu time spent up to now is 8.6 secs Computing kpt #: 10 total cpu time spent up to now is 9.3 secs Computing kpt #: 11 total cpu time spent up to now is 9.9 secs Computing kpt #: 12 total cpu time spent up to now is 10.6 secs Computing kpt #: 13 total cpu time spent up to now is 11.3 secs Computing kpt #: 14 total cpu time spent up to now is 12.0 secs Computing kpt #: 15 total cpu time spent up to now is 12.6 secs Computing kpt #: 16 total cpu time spent up to now is 13.3 secs Computing kpt #: 17 total cpu time spent up to now is 14.0 secs Computing kpt #: 18 total cpu time spent up to now is 14.6 secs Computing kpt #: 19 total cpu time spent up to now is 15.2 secs Computing kpt #: 20 total cpu time spent up to now is 15.8 secs Computing kpt #: 21 total cpu time spent up to now is 16.4 secs Computing kpt #: 22 total cpu time spent up to now is 17.0 secs Computing kpt #: 23 total cpu time spent up to now is 17.6 secs Computing kpt #: 24 total cpu time spent up to now is 18.2 secs Computing kpt #: 25 total cpu time spent up to now is 18.8 secs Computing kpt #: 26 total cpu time spent up to now is 19.3 secs Computing kpt #: 27 total cpu time spent up to now is 19.9 secs Computing kpt #: 28 total cpu time spent up to now is 20.5 secs Computing kpt #: 29 total cpu time spent up to now is 21.1 secs Computing kpt #: 30 total cpu time spent up to now is 21.7 secs Computing kpt #: 31 total cpu time spent up to now is 22.3 secs Computing kpt #: 32 total cpu time spent up to now is 22.9 secs Computing kpt #: 33 total cpu time spent up to now is 23.5 secs Computing kpt #: 34 total cpu time spent up to now is 24.0 secs Computing kpt #: 35 total cpu time spent up to now is 24.6 secs Computing kpt #: 36 total cpu time spent up to now is 25.2 secs Computing kpt #: 37 total cpu time spent up to now is 25.8 secs Computing kpt #: 38 total cpu time spent up to now is 26.3 secs Computing kpt #: 39 total cpu time spent up to now is 26.9 secs Computing kpt #: 40 total cpu time spent up to now is 27.4 secs Computing kpt #: 41 total cpu time spent up to now is 27.9 secs Computing kpt #: 42 total cpu time spent up to now is 28.5 secs Computing kpt #: 43 total cpu time spent up to now is 29.0 secs Computing kpt #: 44 total cpu time spent up to now is 29.6 secs Computing kpt #: 45 total cpu time spent up to now is 30.1 secs Computing kpt #: 46 total cpu time spent up to now is 30.6 secs Computing kpt #: 47 total cpu time spent up to now is 31.2 secs Computing kpt #: 48 total cpu time spent up to now is 31.7 secs Computing kpt #: 49 total cpu time spent up to now is 32.3 secs Computing kpt #: 50 total cpu time spent up to now is 32.8 secs Computing kpt #: 51 total cpu time spent up to now is 33.4 secs Computing kpt #: 52 total cpu time spent up to now is 34.0 secs Computing kpt #: 53 total cpu time spent up to now is 34.6 secs Computing kpt #: 54 total cpu time spent up to now is 35.2 secs Computing kpt #: 55 total cpu time spent up to now is 35.8 secs Computing kpt #: 56 total cpu time spent up to now is 36.4 secs Computing kpt #: 57 total cpu time spent up to now is 37.0 secs Computing kpt #: 58 total cpu time spent up to now is 37.5 secs Computing kpt #: 59 total cpu time spent up to now is 38.1 secs Computing kpt #: 60 total cpu time spent up to now is 38.6 secs Computing kpt #: 61 total cpu time spent up to now is 39.2 secs Computing kpt #: 62 total cpu time spent up to now is 39.7 secs Computing kpt #: 63 total cpu time spent up to now is 40.2 secs Computing kpt #: 64 total cpu time spent up to now is 40.8 secs Computing kpt #: 65 total cpu time spent up to now is 41.3 secs Computing kpt #: 66 total cpu time spent up to now is 41.8 secs Computing kpt #: 67 total cpu time spent up to now is 42.4 secs Computing kpt #: 68 total cpu time spent up to now is 42.9 secs Computing kpt #: 69 total cpu time spent up to now is 43.4 secs Computing kpt #: 70 total cpu time spent up to now is 43.9 secs Computing kpt #: 71 total cpu time spent up to now is 44.4 secs Computing kpt #: 72 total cpu time spent up to now is 45.0 secs Computing kpt #: 73 total cpu time spent up to now is 45.5 secs Computing kpt #: 74 total cpu time spent up to now is 46.0 secs Computing kpt #: 75 total cpu time spent up to now is 46.6 secs Computing kpt #: 76 total cpu time spent up to now is 47.1 secs Computing kpt #: 77 total cpu time spent up to now is 47.8 secs Computing kpt #: 78 total cpu time spent up to now is 48.3 secs Computing kpt #: 79 total cpu time spent up to now is 48.8 secs Computing kpt #: 80 total cpu time spent up to now is 49.4 secs Computing kpt #: 81 total cpu time spent up to now is 49.9 secs Computing kpt #: 82 total cpu time spent up to now is 50.4 secs Computing kpt #: 83 total cpu time spent up to now is 51.0 secs Computing kpt #: 84 total cpu time spent up to now is 51.5 secs Computing kpt #: 85 total cpu time spent up to now is 52.1 secs Computing kpt #: 86 total cpu time spent up to now is 52.6 secs Computing kpt #: 87 total cpu time spent up to now is 53.2 secs Computing kpt #: 88 total cpu time spent up to now is 53.7 secs Computing kpt #: 89 total cpu time spent up to now is 54.3 secs Computing kpt #: 90 total cpu time spent up to now is 54.9 secs Computing kpt #: 91 total cpu time spent up to now is 55.5 secs Computing kpt #: 92 total cpu time spent up to now is 56.1 secs Computing kpt #: 93 total cpu time spent up to now is 56.6 secs Computing kpt #: 94 total cpu time spent up to now is 57.2 secs Computing kpt #: 95 total cpu time spent up to now is 57.8 secs Computing kpt #: 96 total cpu time spent up to now is 58.4 secs Computing kpt #: 97 total cpu time spent up to now is 59.0 secs Computing kpt #: 98 total cpu time spent up to now is 59.6 secs Computing kpt #: 99 total cpu time spent up to now is 60.2 secs Computing kpt #: 100 total cpu time spent up to now is 60.7 secs Computing kpt #: 101 total cpu time spent up to now is 61.3 secs Computing kpt #: 102 total cpu time spent up to now is 61.9 secs Computing kpt #: 103 total cpu time spent up to now is 62.5 secs Computing kpt #: 104 total cpu time spent up to now is 63.1 secs Computing kpt #: 105 total cpu time spent up to now is 63.6 secs Computing kpt #: 106 total cpu time spent up to now is 64.2 secs Computing kpt #: 107 total cpu time spent up to now is 64.8 secs Computing kpt #: 108 total cpu time spent up to now is 65.3 secs Computing kpt #: 109 total cpu time spent up to now is 65.9 secs Computing kpt #: 110 total cpu time spent up to now is 66.5 secs Computing kpt #: 111 total cpu time spent up to now is 67.1 secs Computing kpt #: 112 total cpu time spent up to now is 67.7 secs Computing kpt #: 113 total cpu time spent up to now is 68.3 secs Computing kpt #: 114 total cpu time spent up to now is 68.9 secs Computing kpt #: 115 total cpu time spent up to now is 69.5 secs Computing kpt #: 116 total cpu time spent up to now is 70.1 secs Computing kpt #: 117 total cpu time spent up to now is 70.7 secs Computing kpt #: 118 total cpu time spent up to now is 71.3 secs Computing kpt #: 119 total cpu time spent up to now is 71.9 secs Computing kpt #: 120 total cpu time spent up to now is 72.4 secs Computing kpt #: 121 total cpu time spent up to now is 73.0 secs Computing kpt #: 122 total cpu time spent up to now is 73.7 secs Computing kpt #: 123 total cpu time spent up to now is 74.4 secs Computing kpt #: 124 total cpu time spent up to now is 75.1 secs Computing kpt #: 125 total cpu time spent up to now is 75.8 secs Computing kpt #: 126 total cpu time spent up to now is 76.5 secs Computing kpt #: 127 total cpu time spent up to now is 77.2 secs Computing kpt #: 128 total cpu time spent up to now is 77.9 secs Computing kpt #: 129 total cpu time spent up to now is 78.6 secs Computing kpt #: 130 total cpu time spent up to now is 79.2 secs Computing kpt #: 131 total cpu time spent up to now is 79.9 secs Computing kpt #: 132 total cpu time spent up to now is 80.6 secs Computing kpt #: 133 total cpu time spent up to now is 81.3 secs Computing kpt #: 134 total cpu time spent up to now is 81.9 secs Computing kpt #: 135 total cpu time spent up to now is 82.7 secs Computing kpt #: 136 total cpu time spent up to now is 83.4 secs Computing kpt #: 137 total cpu time spent up to now is 84.0 secs Computing kpt #: 138 total cpu time spent up to now is 84.7 secs Computing kpt #: 139 total cpu time spent up to now is 85.4 secs Computing kpt #: 140 total cpu time spent up to now is 86.1 secs Computing kpt #: 141 total cpu time spent up to now is 86.8 secs Computing kpt #: 142 total cpu time spent up to now is 87.4 secs Computing kpt #: 143 total cpu time spent up to now is 88.1 secs Computing kpt #: 144 total cpu time spent up to now is 88.7 secs Computing kpt #: 145 total cpu time spent up to now is 89.3 secs Computing kpt #: 146 total cpu time spent up to now is 90.0 secs Computing kpt #: 147 total cpu time spent up to now is 90.7 secs Computing kpt #: 148 total cpu time spent up to now is 91.3 secs Computing kpt #: 149 total cpu time spent up to now is 91.9 secs Computing kpt #: 150 total cpu time spent up to now is 92.6 secs Computing kpt #: 151 total cpu time spent up to now is 93.2 secs Computing kpt #: 152 total cpu time spent up to now is 93.9 secs Computing kpt #: 153 total cpu time spent up to now is 94.5 secs Computing kpt #: 154 total cpu time spent up to now is 95.2 secs Computing kpt #: 155 total cpu time spent up to now is 95.7 secs Computing kpt #: 156 total cpu time spent up to now is 96.3 secs Computing kpt #: 157 total cpu time spent up to now is 96.9 secs Computing kpt #: 158 total cpu time spent up to now is 97.5 secs Computing kpt #: 159 total cpu time spent up to now is 98.2 secs Computing kpt #: 160 total cpu time spent up to now is 98.9 secs Computing kpt #: 161 total cpu time spent up to now is 99.5 secs Computing kpt #: 162 total cpu time spent up to now is 100.2 secs Computing kpt #: 163 total cpu time spent up to now is 100.9 secs Computing kpt #: 164 total cpu time spent up to now is 101.5 secs Computing kpt #: 165 total cpu time spent up to now is 102.1 secs Computing kpt #: 166 total cpu time spent up to now is 102.7 secs Computing kpt #: 167 total cpu time spent up to now is 103.3 secs Computing kpt #: 168 total cpu time spent up to now is 103.8 secs Computing kpt #: 169 total cpu time spent up to now is 104.4 secs Computing kpt #: 170 total cpu time spent up to now is 105.1 secs Computing kpt #: 171 total cpu time spent up to now is 105.8 secs Computing kpt #: 172 total cpu time spent up to now is 106.4 secs Computing kpt #: 173 total cpu time spent up to now is 107.0 secs Computing kpt #: 174 total cpu time spent up to now is 107.5 secs Computing kpt #: 175 total cpu time spent up to now is 108.1 secs Computing kpt #: 176 total cpu time spent up to now is 108.6 secs Computing kpt #: 177 total cpu time spent up to now is 109.2 secs Computing kpt #: 178 total cpu time spent up to now is 109.8 secs Computing kpt #: 179 total cpu time spent up to now is 110.3 secs Computing kpt #: 180 total cpu time spent up to now is 110.9 secs Computing kpt #: 181 total cpu time spent up to now is 111.4 secs Computing kpt #: 182 total cpu time spent up to now is 112.0 secs Computing kpt #: 183 total cpu time spent up to now is 112.5 secs Computing kpt #: 184 total cpu time spent up to now is 113.1 secs Computing kpt #: 185 total cpu time spent up to now is 113.6 secs Computing kpt #: 186 total cpu time spent up to now is 114.2 secs Computing kpt #: 187 total cpu time spent up to now is 114.7 secs Computing kpt #: 188 total cpu time spent up to now is 115.3 secs Computing kpt #: 189 total cpu time spent up to now is 115.8 secs Computing kpt #: 190 total cpu time spent up to now is 116.3 secs Computing kpt #: 191 total cpu time spent up to now is 116.9 secs Computing kpt #: 192 total cpu time spent up to now is 117.4 secs Computing kpt #: 193 total cpu time spent up to now is 118.0 secs Computing kpt #: 194 total cpu time spent up to now is 118.5 secs Computing kpt #: 195 total cpu time spent up to now is 119.0 secs Computing kpt #: 196 total cpu time spent up to now is 119.6 secs Computing kpt #: 197 total cpu time spent up to now is 120.1 secs Computing kpt #: 198 total cpu time spent up to now is 120.6 secs Computing kpt #: 199 total cpu time spent up to now is 121.2 secs Computing kpt #: 200 total cpu time spent up to now is 121.7 secs Computing kpt #: 201 total cpu time spent up to now is 122.2 secs Computing kpt #: 202 total cpu time spent up to now is 122.7 secs Computing kpt #: 203 total cpu time spent up to now is 123.3 secs Computing kpt #: 204 total cpu time spent up to now is 123.8 secs Computing kpt #: 205 total cpu time spent up to now is 124.3 secs Computing kpt #: 206 total cpu time spent up to now is 124.9 secs Computing kpt #: 207 total cpu time spent up to now is 125.4 secs Computing kpt #: 208 total cpu time spent up to now is 126.0 secs Computing kpt #: 209 total cpu time spent up to now is 126.6 secs Computing kpt #: 210 total cpu time spent up to now is 127.1 secs Computing kpt #: 211 total cpu time spent up to now is 127.8 secs Computing kpt #: 212 total cpu time spent up to now is 128.4 secs Computing kpt #: 213 total cpu time spent up to now is 129.0 secs Computing kpt #: 214 total cpu time spent up to now is 129.6 secs Computing kpt #: 215 total cpu time spent up to now is 130.1 secs Computing kpt #: 216 total cpu time spent up to now is 130.7 secs Computing kpt #: 217 total cpu time spent up to now is 131.2 secs Computing kpt #: 218 total cpu time spent up to now is 131.8 secs Computing kpt #: 219 total cpu time spent up to now is 132.3 secs Computing kpt #: 220 total cpu time spent up to now is 132.9 secs Computing kpt #: 221 total cpu time spent up to now is 133.4 secs Computing kpt #: 222 total cpu time spent up to now is 134.0 secs Computing kpt #: 223 total cpu time spent up to now is 134.6 secs Computing kpt #: 224 total cpu time spent up to now is 135.1 secs Computing kpt #: 225 total cpu time spent up to now is 135.7 secs Computing kpt #: 226 total cpu time spent up to now is 136.2 secs Computing kpt #: 227 total cpu time spent up to now is 136.8 secs Computing kpt #: 228 total cpu time spent up to now is 137.4 secs Computing kpt #: 229 total cpu time spent up to now is 137.9 secs Computing kpt #: 230 total cpu time spent up to now is 138.5 secs Computing kpt #: 231 total cpu time spent up to now is 139.0 secs Computing kpt #: 232 total cpu time spent up to now is 139.6 secs Computing kpt #: 233 total cpu time spent up to now is 140.1 secs Computing kpt #: 234 total cpu time spent up to now is 140.7 secs Computing kpt #: 235 total cpu time spent up to now is 141.3 secs Computing kpt #: 236 total cpu time spent up to now is 141.9 secs Computing kpt #: 237 total cpu time spent up to now is 142.5 secs Computing kpt #: 238 total cpu time spent up to now is 143.1 secs Computing kpt #: 239 total cpu time spent up to now is 143.6 secs Computing kpt #: 240 total cpu time spent up to now is 144.2 secs Computing kpt #: 241 total cpu time spent up to now is 144.8 secs Computing kpt #: 242 total cpu time spent up to now is 145.4 secs Computing kpt #: 243 total cpu time spent up to now is 146.0 secs Computing kpt #: 244 total cpu time spent up to now is 146.5 secs Computing kpt #: 245 total cpu time spent up to now is 147.1 secs Computing kpt #: 246 total cpu time spent up to now is 147.9 secs Computing kpt #: 247 total cpu time spent up to now is 148.5 secs Computing kpt #: 248 total cpu time spent up to now is 149.1 secs Computing kpt #: 249 total cpu time spent up to now is 149.7 secs Computing kpt #: 250 total cpu time spent up to now is 150.3 secs Computing kpt #: 251 total cpu time spent up to now is 150.9 secs Computing kpt #: 252 total cpu time spent up to now is 151.4 secs Computing kpt #: 253 total cpu time spent up to now is 152.0 secs Computing kpt #: 254 total cpu time spent up to now is 152.6 secs Computing kpt #: 255 total cpu time spent up to now is 153.2 secs Computing kpt #: 256 total cpu time spent up to now is 153.8 secs Computing kpt #: 257 total cpu time spent up to now is 154.4 secs Computing kpt #: 258 total cpu time spent up to now is 154.9 secs Computing kpt #: 259 total cpu time spent up to now is 155.5 secs Computing kpt #: 260 total cpu time spent up to now is 156.1 secs Computing kpt #: 261 total cpu time spent up to now is 156.8 secs Computing kpt #: 262 total cpu time spent up to now is 157.4 secs Computing kpt #: 263 total cpu time spent up to now is 158.0 secs Computing kpt #: 264 total cpu time spent up to now is 158.6 secs Computing kpt #: 265 total cpu time spent up to now is 159.2 secs Computing kpt #: 266 total cpu time spent up to now is 159.8 secs Computing kpt #: 267 total cpu time spent up to now is 160.4 secs Computing kpt #: 268 total cpu time spent up to now is 161.0 secs Computing kpt #: 269 total cpu time spent up to now is 161.6 secs Computing kpt #: 270 total cpu time spent up to now is 162.2 secs Computing kpt #: 271 total cpu time spent up to now is 162.8 secs Computing kpt #: 272 total cpu time spent up to now is 163.4 secs Computing kpt #: 273 total cpu time spent up to now is 164.0 secs Computing kpt #: 274 total cpu time spent up to now is 164.5 secs Computing kpt #: 275 total cpu time spent up to now is 165.2 secs Computing kpt #: 276 total cpu time spent up to now is 165.9 secs Computing kpt #: 277 total cpu time spent up to now is 166.6 secs Computing kpt #: 278 total cpu time spent up to now is 167.3 secs Computing kpt #: 279 total cpu time spent up to now is 167.9 secs Computing kpt #: 280 total cpu time spent up to now is 168.4 secs Computing kpt #: 281 total cpu time spent up to now is 168.9 secs Computing kpt #: 282 total cpu time spent up to now is 169.5 secs Computing kpt #: 283 total cpu time spent up to now is 170.0 secs Computing kpt #: 284 total cpu time spent up to now is 170.5 secs Computing kpt #: 285 total cpu time spent up to now is 171.1 secs Computing kpt #: 286 total cpu time spent up to now is 171.6 secs Computing kpt #: 287 total cpu time spent up to now is 172.2 secs Computing kpt #: 288 total cpu time spent up to now is 172.7 secs Computing kpt #: 289 total cpu time spent up to now is 173.3 secs Computing kpt #: 290 total cpu time spent up to now is 173.9 secs Computing kpt #: 291 total cpu time spent up to now is 174.4 secs Computing kpt #: 292 total cpu time spent up to now is 175.0 secs Computing kpt #: 293 total cpu time spent up to now is 175.6 secs ethr = 3.13E-08, avg # of iterations = 19.2 total cpu time spent up to now is 175.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4713 PWs) bands (ev): -19.0768 -19.0768 -18.9331 -18.9331 -8.0586 -8.0586 -5.7790 -5.7790 -5.3854 -5.3854 -4.2230 -4.2230 -3.3778 -3.3778 -3.3622 -3.3622 -3.2562 -3.2562 -1.8904 -1.8904 3.5957 3.5957 4.5345 4.5345 4.8160 4.8160 6.9556 6.9556 7.4618 7.4618 7.4891 7.4891 9.6876 9.6876 10.6008 10.6008 11.2006 11.2006 11.2627 11.2627 k = 0.0111-0.0196-0.0118 ( 4700 PWs) bands (ev): -19.0767 -19.0767 -18.9330 -18.9330 -8.0583 -8.0583 -5.7794 -5.7794 -5.3858 -5.3858 -4.2233 -4.2233 -3.3813 -3.3813 -3.3597 -3.3597 -3.2567 -3.2567 -1.8901 -1.8901 3.5961 3.5961 4.5336 4.5336 4.8148 4.8148 6.9564 6.9564 7.4610 7.4610 7.4882 7.4882 9.6928 9.6928 10.6040 10.6040 11.1967 11.1967 11.2597 11.2597 k = 0.0222-0.0392-0.0237 ( 4696 PWs) bands (ev): -19.0763 -19.0763 -18.9329 -18.9329 -8.0574 -8.0574 -5.7806 -5.7806 -5.3868 -5.3868 -4.2241 -4.2241 -3.3888 -3.3888 -3.3550 -3.3550 -3.2584 -3.2584 -1.8894 -1.8894 3.5972 3.5972 4.5307 4.5307 4.8115 4.8115 6.9588 6.9588 7.4581 7.4581 7.4860 7.4860 9.7082 9.7082 10.6134 10.6134 11.1804 11.1804 11.2573 11.2573 k = 0.0333-0.0588-0.0355 ( 4700 PWs) bands (ev): -19.0756 -19.0756 -18.9326 -18.9326 -8.0560 -8.0560 -5.7825 -5.7825 -5.3886 -5.3886 -4.2256 -4.2256 -3.3982 -3.3982 -3.3505 -3.3505 -3.2612 -3.2612 -1.8883 -1.8883 3.5990 3.5990 4.5257 4.5257 4.8060 4.8060 6.9629 6.9629 7.4519 7.4519 7.4841 7.4841 9.7335 9.7335 10.6289 10.6289 11.1473 11.1473 11.2637 11.2637 k = 0.0444-0.0784-0.0474 ( 4704 PWs) bands (ev): -19.0747 -19.0747 -18.9322 -18.9322 -8.0540 -8.0540 -5.7852 -5.7852 -5.3911 -5.3911 -4.2275 -4.2275 -3.4089 -3.4089 -3.3468 -3.3468 -3.2649 -3.2649 -1.8867 -1.8867 3.6013 3.6013 4.5187 4.5187 4.7985 4.7985 6.9687 6.9687 7.4419 7.4419 7.4838 7.4838 9.7678 9.7678 10.6498 10.6498 11.1020 11.1020 11.2786 11.2786 k = 0.0556-0.0980-0.0592 ( 4702 PWs) bands (ev): -19.0735 -19.0735 -18.9318 -18.9318 -8.0515 -8.0515 -5.7885 -5.7885 -5.3944 -5.3944 -4.2300 -4.2300 -3.4207 -3.4207 -3.3440 -3.3440 -3.2694 -3.2694 -1.8847 -1.8847 3.6042 3.6042 4.5094 4.5094 4.7892 4.7892 6.9761 6.9761 7.4289 7.4289 7.4851 7.4851 9.8102 9.8102 10.6749 10.6749 11.0505 11.0505 11.3003 11.3003 k = 0.0667-0.1176-0.0710 ( 4704 PWs) bands (ev): -19.0720 -19.0720 -18.9312 -18.9312 -8.0484 -8.0484 -5.7926 -5.7926 -5.3983 -5.3983 -4.2330 -4.2330 -3.4337 -3.4337 -3.3423 -3.3423 -3.2745 -3.2745 -1.8823 -1.8823 3.6075 3.6075 4.4976 4.4976 4.7782 4.7782 6.9853 6.9853 7.4140 7.4140 7.4875 7.4875 9.8596 9.8596 10.7020 10.7020 10.9983 10.9983 11.3276 11.3276 k = 0.0778-0.1372-0.0829 ( 4700 PWs) bands (ev): -19.0703 -19.0703 -18.9305 -18.9305 -8.0448 -8.0448 -5.7972 -5.7972 -5.4031 -5.4031 -4.2365 -4.2365 -3.4478 -3.4478 -3.3419 -3.3419 -3.2798 -3.2798 -1.8796 -1.8796 3.6111 3.6111 4.4833 4.4833 4.7660 4.7660 6.9963 6.9963 7.3985 7.3985 7.4909 7.4909 9.9149 9.9149 10.7254 10.7254 10.9530 10.9530 11.3603 11.3603 k = 0.0889-0.1568-0.0947 ( 4693 PWs) bands (ev): -19.0684 -19.0684 -18.9298 -18.9298 -8.0408 -8.0408 -5.8024 -5.8024 -5.4086 -5.4086 -4.2404 -4.2404 -3.4630 -3.4630 -3.3430 -3.3430 -3.2851 -3.2851 -1.8765 -1.8765 3.6148 3.6148 4.4661 4.4661 4.7528 4.7528 7.0090 7.0090 7.3832 7.3832 7.4949 7.4949 9.9748 9.9748 10.7329 10.7329 10.9279 10.9279 11.3980 11.3980 k = 0.1000-0.1764-0.1066 ( 4693 PWs) bands (ev): -19.0662 -19.0662 -18.9289 -18.9289 -8.0362 -8.0362 -5.8081 -5.8081 -5.4149 -5.4149 -4.2447 -4.2447 -3.4793 -3.4793 -3.3459 -3.3459 -3.2900 -3.2900 -1.8732 -1.8732 3.6186 3.6186 4.4459 4.4459 4.7389 4.7389 7.0236 7.0236 7.3691 7.3691 7.4997 7.4997 10.0380 10.0380 10.7123 10.7123 10.9360 10.9360 11.4405 11.4405 k = 0.1111-0.1960-0.1184 ( 4686 PWs) bands (ev): -19.0638 -19.0638 -18.9280 -18.9280 -8.0312 -8.0312 -5.8143 -5.8143 -5.4220 -5.4220 -4.2493 -4.2493 -3.4966 -3.4966 -3.3506 -3.3506 -3.2943 -3.2943 -1.8696 -1.8696 3.6223 3.6223 4.4226 4.4226 4.7247 4.7247 7.0398 7.0398 7.3567 7.3567 7.5050 7.5050 10.1026 10.1026 10.6717 10.6717 10.9701 10.9701 11.4875 11.4875 k = 0.1222-0.2156-0.1303 ( 4683 PWs) bands (ev): -19.0612 -19.0612 -18.9270 -18.9270 -8.0258 -8.0258 -5.8209 -5.8209 -5.4299 -5.4299 -4.2542 -4.2542 -3.5148 -3.5148 -3.3571 -3.3571 -3.2979 -3.2979 -1.8660 -1.8660 3.6257 3.6257 4.3962 4.3962 4.7104 4.7104 7.0576 7.0576 7.3468 7.3468 7.5108 7.5108 10.1662 10.1662 10.6255 10.6255 11.0173 11.0173 11.5389 11.5389 k = 0.1333-0.2352-0.1421 ( 4681 PWs) bands (ev): -19.0583 -19.0583 -18.9260 -18.9260 -8.0200 -8.0200 -5.8278 -5.8278 -5.4385 -5.4385 -4.2593 -4.2593 -3.5339 -3.5339 -3.3650 -3.3650 -3.3009 -3.3009 -1.8622 -1.8622 3.6287 3.6287 4.3668 4.3668 4.6962 4.6962 7.0768 7.0768 7.3397 7.3397 7.5171 7.5171 10.2240 10.2240 10.5840 10.5840 11.0705 11.0705 11.5944 11.5944 k = 0.1444-0.2548-0.1539 ( 4682 PWs) bands (ev): -19.0553 -19.0553 -18.9249 -18.9249 -8.0139 -8.0139 -5.8349 -5.8349 -5.4479 -5.4479 -4.2647 -4.2647 -3.5538 -3.5538 -3.3741 -3.3741 -3.3037 -3.3037 -1.8585 -1.8585 3.6313 3.6313 4.3347 4.3347 4.6823 4.6823 7.0968 7.0968 7.3362 7.3362 7.5238 7.5238 10.2671 10.2671 10.5582 10.5582 11.1260 11.1260 11.6536 11.6536 k = 0.1556-0.2744-0.1658 ( 4676 PWs) bands (ev): -19.0521 -19.0521 -18.9237 -18.9237 -8.0074 -8.0074 -5.8423 -5.8423 -5.4581 -5.4581 -4.2702 -4.2702 -3.5744 -3.5744 -3.3841 -3.3841 -3.3063 -3.3063 -1.8549 -1.8549 3.6334 3.6334 4.3000 4.3000 4.6687 4.6687 7.1169 7.1169 7.3367 7.3367 7.5308 7.5308 10.2824 10.2824 10.5618 10.5618 11.1816 11.1816 11.7161 11.7161 k = 0.1667-0.2940-0.1776 ( 4674 PWs) bands (ev): -19.0487 -19.0487 -18.9225 -18.9225 -8.0007 -8.0007 -5.8498 -5.8498 -5.4690 -5.4690 -4.2758 -4.2758 -3.5956 -3.5956 -3.3948 -3.3948 -3.3089 -3.3089 -1.8514 -1.8514 3.6348 3.6348 4.2634 4.2634 4.6555 4.6555 7.1362 7.1362 7.3421 7.3421 7.5383 7.5383 10.2673 10.2673 10.5977 10.5977 11.2351 11.2351 11.7814 11.7814 k = 0.1778-0.3136-0.1895 ( 4671 PWs) bands (ev): -19.0451 -19.0451 -18.9213 -18.9213 -7.9937 -7.9937 -5.8574 -5.8574 -5.4807 -5.4807 -4.2814 -4.2814 -3.6172 -3.6172 -3.4058 -3.4058 -3.3117 -3.3117 -1.8482 -1.8482 3.6355 3.6355 4.2251 4.2251 4.6427 4.6427 7.1535 7.1535 7.3530 7.3530 7.5460 7.5460 10.2336 10.2336 10.6536 10.6536 11.2850 11.2850 11.8473 11.8473 k = 0.1889-0.3332-0.2013 ( 4679 PWs) bands (ev): -19.0414 -19.0414 -18.9200 -18.9200 -7.9865 -7.9865 -5.8650 -5.8650 -5.4929 -5.4929 -4.2871 -4.2871 -3.6390 -3.6390 -3.4170 -3.4170 -3.3147 -3.3147 -1.8453 -1.8453 3.6354 3.6354 4.1858 4.1858 4.6301 4.6301 7.1679 7.1679 7.3699 7.3699 7.5540 7.5540 10.1922 10.1922 10.7183 10.7183 11.3300 11.3300 11.8373 11.8373 k = 0.2000-0.3528-0.2131 ( 4678 PWs) bands (ev): -19.0375 -19.0375 -18.9187 -18.9187 -7.9791 -7.9791 -5.8727 -5.8727 -5.5058 -5.5058 -4.2928 -4.2928 -3.6610 -3.6610 -3.4284 -3.4284 -3.3180 -3.3180 -1.8428 -1.8428 3.6345 3.6345 4.1460 4.1460 4.6179 4.6179 7.1791 7.1791 7.3926 7.3926 7.5622 7.5622 10.1483 10.1483 10.7859 10.7859 11.3695 11.3695 11.7769 11.7769 k = 0.2111-0.3724-0.2250 ( 4678 PWs) bands (ev): -19.0336 -19.0336 -18.9175 -18.9175 -7.9716 -7.9716 -5.8803 -5.8803 -5.5192 -5.5192 -4.2984 -4.2984 -3.6830 -3.6830 -3.4399 -3.4399 -3.3216 -3.3216 -1.8409 -1.8409 3.6326 3.6326 4.1063 4.1063 4.6060 4.6060 7.1870 7.1870 7.4203 7.4203 7.5709 7.5709 10.1044 10.1044 10.8533 10.8533 11.4030 11.4030 11.7170 11.7170 k = 0.2222-0.3920-0.2368 ( 4674 PWs) bands (ev): -19.0295 -19.0295 -18.9162 -18.9162 -7.9641 -7.9641 -5.8878 -5.8878 -5.5331 -5.5331 -4.3039 -4.3039 -3.7048 -3.7048 -3.4512 -3.4512 -3.3255 -3.3255 -1.8395 -1.8395 3.6297 3.6297 4.0672 4.0672 4.5943 4.5943 7.1921 7.1921 7.4515 7.4515 7.5800 7.5800 10.0614 10.0614 10.9183 10.9183 11.4297 11.4297 11.6622 11.6622 k = 0.2333-0.4116-0.2487 ( 4679 PWs) bands (ev): -19.0253 -19.0253 -18.9149 -18.9149 -7.9565 -7.9565 -5.8952 -5.8952 -5.5473 -5.5473 -4.3093 -4.3093 -3.7263 -3.7263 -3.4625 -3.4625 -3.3297 -3.3297 -1.8387 -1.8387 3.6255 3.6255 4.0293 4.0293 4.5828 4.5828 7.1948 7.1948 7.4846 7.4846 7.5900 7.5900 10.0202 10.0202 10.9792 10.9792 11.4468 11.4468 11.6181 11.6181 k = 0.2444-0.4312-0.2605 ( 4678 PWs) bands (ev): -19.0211 -19.0211 -18.9137 -18.9137 -7.9488 -7.9488 -5.9026 -5.9026 -5.5619 -5.5619 -4.3146 -4.3146 -3.7474 -3.7474 -3.4735 -3.4735 -3.3342 -3.3342 -1.8386 -1.8386 3.6200 3.6200 3.9933 3.9933 4.5716 4.5716 7.1957 7.1957 7.5176 7.5176 7.6019 7.6019 9.9808 9.9808 11.0342 11.0342 11.4472 11.4472 11.5940 11.5940 k = 0.2556-0.4508-0.2724 ( 4685 PWs) bands (ev): -19.0168 -19.0168 -18.9125 -18.9125 -7.9413 -7.9413 -5.9097 -5.9097 -5.5767 -5.5767 -4.3197 -4.3197 -3.7680 -3.7680 -3.4843 -3.4843 -3.3390 -3.3390 -1.8392 -1.8392 3.6129 3.6129 3.9597 3.9597 4.5607 4.5607 7.1949 7.1949 7.5475 7.5475 7.6173 7.6173 9.9435 9.9435 11.0812 11.0812 11.4283 11.4283 11.5953 11.5953 k = 0.2667-0.4704-0.2842 ( 4685 PWs) bands (ev): -19.0125 -19.0125 -18.9114 -18.9114 -7.9338 -7.9338 -5.9168 -5.9168 -5.5915 -5.5915 -4.3246 -4.3246 -3.7879 -3.7879 -3.4948 -3.4948 -3.3441 -3.3441 -1.8406 -1.8406 3.6040 3.6040 3.9292 3.9292 4.5500 4.5500 7.1926 7.1926 7.5709 7.5709 7.6389 7.6389 9.9082 9.9082 11.1171 11.1171 11.4023 11.4023 11.6135 11.6135 k = 0.2778-0.4900-0.2960 ( 4681 PWs) bands (ev): -19.0081 -19.0081 -18.9103 -18.9103 -7.9264 -7.9264 -5.9237 -5.9237 -5.6063 -5.6063 -4.3294 -4.3294 -3.8070 -3.8070 -3.5049 -3.5049 -3.3494 -3.3494 -1.8426 -1.8426 3.5931 3.5931 3.9022 3.9022 4.5396 4.5396 7.1890 7.1890 7.5872 7.5872 7.6664 7.6664 9.8751 9.8751 11.1376 11.1376 11.3828 11.3828 11.6398 11.6398 k = 0.2889-0.5096-0.3079 ( 4677 PWs) bands (ev): -19.0038 -19.0038 -18.9093 -18.9093 -7.9191 -7.9191 -5.9305 -5.9305 -5.6210 -5.6210 -4.3339 -4.3339 -3.8253 -3.8253 -3.5146 -3.5146 -3.3549 -3.3549 -1.8455 -1.8455 3.5801 3.5801 3.8790 3.8790 4.5295 4.5295 7.1842 7.1842 7.5986 7.5986 7.6968 7.6968 9.8441 9.8441 11.1390 11.1390 11.3781 11.3781 11.6703 11.6703 k = 0.3000-0.5292-0.3197 ( 4681 PWs) bands (ev): -18.9994 -18.9994 -18.9084 -18.9084 -7.9120 -7.9120 -5.9371 -5.9371 -5.6354 -5.6354 -4.3383 -4.3383 -3.8427 -3.8427 -3.5239 -3.5239 -3.3606 -3.3606 -1.8490 -1.8490 3.5651 3.5651 3.8599 3.8599 4.5197 4.5197 7.1783 7.1783 7.6074 7.6074 7.7272 7.7272 9.8150 9.8150 11.1231 11.1231 11.3888 11.3888 11.7032 11.7032 k = 0.3111-0.5488-0.3316 ( 4687 PWs) bands (ev): -18.9951 -18.9951 -18.9075 -18.9075 -7.9052 -7.9052 -5.9437 -5.9437 -5.6495 -5.6495 -4.3425 -4.3425 -3.8591 -3.8591 -3.5328 -3.5328 -3.3664 -3.3664 -1.8532 -1.8532 3.5483 3.5483 3.8447 3.8447 4.5103 4.5103 7.1713 7.1713 7.6146 7.6146 7.7562 7.7562 9.7878 9.7878 11.0963 11.0963 11.4101 11.4101 11.7379 11.7379 k = 0.3222-0.5684-0.3434 ( 4688 PWs) bands (ev): -18.9909 -18.9909 -18.9067 -18.9067 -7.8986 -7.8986 -5.9501 -5.9501 -5.6631 -5.6631 -4.3464 -4.3464 -3.8745 -3.8745 -3.5411 -3.5411 -3.3724 -3.3724 -1.8580 -1.8580 3.5302 3.5302 3.8332 3.8332 4.5012 4.5012 7.1633 7.1633 7.6208 7.6208 7.7827 7.7827 9.7625 9.7625 11.0646 11.0646 11.4371 11.4371 11.7742 11.7742 k = 0.3333-0.5880-0.3552 ( 4685 PWs) bands (ev): -18.9867 -18.9867 -18.9060 -18.9060 -7.8922 -7.8922 -5.9565 -5.9565 -5.6760 -5.6760 -4.3502 -4.3502 -3.8888 -3.8888 -3.5490 -3.5490 -3.3785 -3.3785 -1.8634 -1.8634 3.5112 3.5112 3.8249 3.8249 4.4926 4.4926 7.1545 7.1545 7.6262 7.6262 7.8063 7.8063 9.7389 9.7389 11.0312 11.0312 11.4673 11.4673 11.8122 11.8122 k = 0.3444-0.6076-0.3671 ( 4689 PWs) bands (ev): -18.9826 -18.9826 -18.9055 -18.9055 -7.8862 -7.8862 -5.9627 -5.9627 -5.6883 -5.6883 -4.3537 -4.3537 -3.9021 -3.9021 -3.5562 -3.5562 -3.3846 -3.3846 -1.8692 -1.8692 3.4918 3.4918 3.8194 3.8194 4.4844 4.4844 7.1451 7.1451 7.6310 7.6310 7.8266 7.8266 9.7169 9.7169 10.9980 10.9980 11.4993 11.4993 11.8521 11.8521 k = 0.3556-0.6272-0.3789 ( 4687 PWs) bands (ev): -18.9786 -18.9786 -18.9050 -18.9050 -7.8804 -7.8804 -5.9689 -5.9689 -5.6999 -5.6999 -4.3570 -4.3570 -3.9142 -3.9142 -3.5629 -3.5629 -3.3906 -3.3906 -1.8753 -1.8753 3.4726 3.4726 3.8162 3.8162 4.4767 4.4767 7.1351 7.1351 7.6352 7.6352 7.8437 7.8437 9.6967 9.6967 10.9659 10.9659 11.5326 11.5326 11.8942 11.8942 k = 0.3667-0.6468-0.3908 ( 4680 PWs) bands (ev): -18.9747 -18.9747 -18.9046 -18.9046 -7.8750 -7.8750 -5.9749 -5.9749 -5.7105 -5.7105 -4.3602 -4.3602 -3.9252 -3.9252 -3.5691 -3.5691 -3.3966 -3.3966 -1.8817 -1.8817 3.4539 3.4539 3.8148 3.8148 4.4695 4.4695 7.1248 7.1248 7.6390 7.6390 7.8575 7.8575 9.6780 9.6780 10.9354 10.9354 11.5667 11.5667 11.9386 11.9386 k = 0.3778-0.6664-0.4026 ( 4678 PWs) bands (ev): -18.9710 -18.9710 -18.9043 -18.9043 -7.8700 -7.8700 -5.9807 -5.9807 -5.7203 -5.7203 -4.3631 -4.3631 -3.9352 -3.9352 -3.5747 -3.5747 -3.4025 -3.4025 -1.8882 -1.8882 3.4361 3.4361 3.8149 3.8149 4.4628 4.4628 7.1143 7.1143 7.6422 7.6422 7.8683 7.8683 9.6608 9.6608 10.9068 10.9068 11.6011 11.6011 11.9855 11.9855 k = 0.3889-0.6860-0.4144 ( 4683 PWs) bands (ev): -18.9674 -18.9674 -18.9042 -18.9042 -7.8653 -7.8653 -5.9864 -5.9864 -5.7292 -5.7292 -4.3658 -4.3658 -3.9441 -3.9441 -3.5796 -3.5796 -3.4082 -3.4082 -1.8947 -1.8947 3.4193 3.4193 3.8161 3.8161 4.4566 4.4566 7.1037 7.1037 7.6451 7.6451 7.8764 7.8764 9.6452 9.6452 10.8803 10.8803 11.6354 11.6354 12.0344 12.0344 k = 0.4000-0.7056-0.4263 ( 4685 PWs) bands (ev): -18.9641 -18.9641 -18.9041 -18.9041 -7.8611 -7.8611 -5.9919 -5.9919 -5.7371 -5.7371 -4.3682 -4.3682 -3.9519 -3.9519 -3.5840 -3.5840 -3.4136 -3.4136 -1.9011 -1.9011 3.4039 3.4039 3.8181 3.8181 4.4510 4.4510 7.0934 7.0934 7.6475 7.6475 7.8820 7.8820 9.6310 9.6310 10.8560 10.8560 11.6691 11.6691 12.0851 12.0851 k = 0.4111-0.7252-0.4381 ( 4694 PWs) bands (ev): -18.9610 -18.9610 -18.9041 -18.9041 -7.8572 -7.8572 -5.9970 -5.9970 -5.7441 -5.7441 -4.3705 -4.3705 -3.9588 -3.9588 -3.5879 -3.5879 -3.4187 -3.4187 -1.9073 -1.9073 3.3898 3.3898 3.8206 3.8206 4.4460 4.4460 7.0834 7.0834 7.6496 7.6496 7.8856 7.8856 9.6184 9.6184 10.8340 10.8340 11.7016 11.7016 12.1367 12.1367 k = 0.4222-0.7448-0.4500 ( 4688 PWs) bands (ev): -18.9581 -18.9581 -18.9042 -18.9042 -7.8538 -7.8538 -6.0017 -6.0017 -5.7502 -5.7502 -4.3725 -4.3725 -3.9647 -3.9647 -3.5912 -3.5912 -3.4235 -3.4235 -1.9130 -1.9130 3.3773 3.3773 3.8234 3.8234 4.4415 4.4415 7.0741 7.0741 7.6514 7.6514 7.8876 7.8876 9.6072 9.6072 10.8145 10.8145 11.7323 11.7323 12.1884 12.1884 k = 0.4333-0.7644-0.4618 ( 4684 PWs) bands (ev): -18.9555 -18.9555 -18.9043 -18.9043 -7.8508 -7.8508 -6.0061 -6.0061 -5.7553 -5.7553 -4.3743 -4.3743 -3.9698 -3.9698 -3.5940 -3.5940 -3.4278 -3.4278 -1.9183 -1.9183 3.3664 3.3664 3.8262 3.8262 4.4377 4.4377 7.0655 7.0655 7.6529 7.6529 7.8883 7.8883 9.5975 9.5975 10.7974 10.7974 11.7606 11.7606 12.2389 12.2389 k = 0.4444-0.7840-0.4737 ( 4685 PWs) bands (ev): -18.9533 -18.9533 -18.9045 -18.9045 -7.8483 -7.8483 -6.0099 -6.0099 -5.7596 -5.7596 -4.3758 -4.3758 -3.9739 -3.9739 -3.5962 -3.5962 -3.4315 -3.4315 -1.9229 -1.9229 3.3571 3.3571 3.8290 3.8290 4.4344 4.4344 7.0579 7.0579 7.6541 7.6541 7.8883 7.8883 9.5893 9.5893 10.7829 10.7829 11.7858 11.7858 12.2867 12.2867 k = 0.4556-0.8036-0.4855 ( 4689 PWs) bands (ev): -18.9514 -18.9514 -18.9047 -18.9047 -7.8462 -7.8462 -6.0131 -6.0131 -5.7631 -5.7631 -4.3771 -4.3771 -3.9772 -3.9772 -3.5980 -3.5980 -3.4347 -3.4347 -1.9269 -1.9269 3.3494 3.3494 3.8315 3.8315 4.4317 4.4317 7.0514 7.0514 7.6550 7.6550 7.8877 7.8877 9.5826 9.5826 10.7709 10.7709 11.8074 11.8074 12.3300 12.3300 k = 0.4667-0.8232-0.4973 ( 4686 PWs) bands (ev): -18.9498 -18.9498 -18.9049 -18.9049 -7.8446 -7.8446 -6.0156 -6.0156 -5.7657 -5.7657 -4.3781 -4.3781 -3.9798 -3.9798 -3.5994 -3.5994 -3.4373 -3.4373 -1.9300 -1.9300 3.3435 3.3435 3.8336 3.8336 4.4296 4.4296 7.0462 7.0462 7.6557 7.6557 7.8869 7.8869 9.5773 9.5773 10.7616 10.7616 11.8247 11.8247 12.3668 12.3668 k = 0.4778-0.8428-0.5092 ( 4690 PWs) bands (ev): -18.9487 -18.9487 -18.9051 -18.9051 -7.8434 -7.8434 -6.0175 -6.0175 -5.7676 -5.7676 -4.3788 -4.3788 -3.9816 -3.9816 -3.6004 -3.6004 -3.4391 -3.4391 -1.9323 -1.9323 3.3392 3.3392 3.8351 3.8351 4.4282 4.4282 7.0424 7.0424 7.6562 7.6562 7.8862 7.8862 9.5736 9.5736 10.7549 10.7549 11.8375 11.8375 12.3951 12.3951 k = 0.4889-0.8624-0.5210 ( 4696 PWs) bands (ev): -18.9480 -18.9480 -18.9052 -18.9052 -7.8427 -7.8427 -6.0186 -6.0186 -5.7687 -5.7687 -4.3792 -4.3792 -3.9827 -3.9827 -3.6009 -3.6009 -3.4402 -3.4402 -1.9337 -1.9337 3.3366 3.3366 3.8361 3.8361 4.4273 4.4273 7.0401 7.0401 7.6565 7.6565 7.8857 7.8857 9.5713 9.5713 10.7509 10.7509 11.8453 11.8453 12.4129 12.4129 k = 0.5000-0.8820-0.5329 ( 4698 PWs) bands (ev): -18.9478 -18.9478 -18.9052 -18.9052 -7.8425 -7.8425 -6.0190 -6.0190 -5.7691 -5.7691 -4.3793 -4.3793 -3.9830 -3.9830 -3.6011 -3.6011 -3.4406 -3.4406 -1.9342 -1.9342 3.3358 3.3358 3.8364 3.8364 4.4270 4.4270 7.0393 7.0393 7.6566 7.6566 7.8855 7.8855 9.5706 9.5706 10.7495 10.7495 11.8479 11.8479 12.4190 12.4190 k = 0.5000-0.8820-0.5329 ( 4698 PWs) bands (ev): -18.9478 -18.9478 -18.9052 -18.9052 -7.8425 -7.8425 -6.0190 -6.0190 -5.7691 -5.7691 -4.3793 -4.3793 -3.9830 -3.9830 -3.6011 -3.6011 -3.4406 -3.4406 -1.9342 -1.9342 3.3358 3.3358 3.8364 3.8364 4.4270 4.4270 7.0393 7.0393 7.6566 7.6566 7.8855 7.8855 9.5706 9.5706 10.7495 10.7495 11.8479 11.8479 12.4190 12.4190 k = 0.5000-0.8688-0.5547 ( 4694 PWs) bands (ev): -18.9477 -18.9477 -18.9052 -18.9052 -7.8424 -7.8424 -6.0189 -6.0189 -5.7691 -5.7691 -4.3798 -4.3798 -3.9832 -3.9832 -3.6019 -3.6019 -3.4408 -3.4408 -1.9335 -1.9335 3.3362 3.3362 3.8361 3.8361 4.4251 4.4251 7.0414 7.0414 7.6574 7.6574 7.8855 7.8855 9.5733 9.5733 10.7527 10.7527 11.8447 11.8447 12.4194 12.4194 k = 0.5000-0.8556-0.5766 ( 4692 PWs) bands (ev): -18.9475 -18.9475 -18.9052 -18.9052 -7.8421 -7.8421 -6.0185 -6.0185 -5.7691 -5.7691 -4.3812 -4.3812 -3.9836 -3.9836 -3.6042 -3.6042 -3.4412 -3.4412 -1.9312 -1.9312 3.3372 3.3372 3.8350 3.8350 4.4193 4.4193 7.0479 7.0479 7.6600 7.6600 7.8852 7.8852 9.5813 9.5813 10.7623 10.7623 11.8352 11.8352 12.4207 12.4207 k = 0.5000-0.8424-0.5985 ( 4688 PWs) bands (ev): -18.9472 -18.9472 -18.9052 -18.9052 -7.8416 -7.8416 -6.0179 -6.0179 -5.7691 -5.7691 -4.3836 -4.3836 -3.9844 -3.9844 -3.6080 -3.6080 -3.4418 -3.4418 -1.9276 -1.9276 3.3390 3.3390 3.8334 3.8334 4.4099 4.4099 7.0585 7.0585 7.6642 7.6642 7.8849 7.8849 9.5948 9.5948 10.7781 10.7781 11.8199 11.8199 12.4227 12.4227 k = 0.5000-0.8292-0.6204 ( 4688 PWs) bands (ev): -18.9467 -18.9467 -18.9052 -18.9052 -7.8409 -7.8409 -6.0171 -6.0171 -5.7692 -5.7692 -4.3869 -4.3869 -3.9854 -3.9854 -3.6129 -3.6129 -3.4429 -3.4429 -1.9226 -1.9226 3.3414 3.3414 3.8311 3.8311 4.3969 4.3969 7.0732 7.0732 7.6699 7.6699 7.8843 7.8843 9.6135 9.6135 10.7996 10.7996 11.7993 11.7993 12.4255 12.4255 k = 0.5000-0.8159-0.6422 ( 4690 PWs) bands (ev): -18.9461 -18.9461 -18.9053 -18.9053 -7.8401 -7.8401 -6.0161 -6.0161 -5.7693 -5.7693 -4.3912 -4.3912 -3.9868 -3.9868 -3.6190 -3.6190 -3.4444 -3.4444 -1.9164 -1.9164 3.3446 3.3446 3.8283 3.8283 4.3806 4.3806 7.0917 7.0917 7.6768 7.6768 7.8837 7.8837 9.6375 9.6375 10.8265 10.8265 11.7741 11.7741 12.4290 12.4290 k = 0.5000-0.8027-0.6641 ( 4682 PWs) bands (ev): -18.9454 -18.9454 -18.9053 -18.9053 -7.8391 -7.8391 -6.0149 -6.0149 -5.7693 -5.7693 -4.3963 -4.3963 -3.9883 -3.9883 -3.6259 -3.6259 -3.4463 -3.4463 -1.9092 -1.9092 3.3484 3.3484 3.8251 3.8251 4.3611 4.3611 7.1138 7.1138 7.6849 7.6849 7.8828 7.8828 9.6668 9.6668 10.8580 10.8580 11.7454 11.7454 12.4327 12.4327 k = 0.5000-0.7895-0.6860 ( 4688 PWs) bands (ev): -18.9445 -18.9445 -18.9054 -18.9054 -7.8380 -7.8380 -6.0136 -6.0136 -5.7694 -5.7694 -4.4022 -4.4022 -3.9900 -3.9900 -3.6333 -3.6333 -3.4487 -3.4487 -1.9012 -1.9012 3.3529 3.3529 3.8216 3.8216 4.3388 4.3388 7.1393 7.1393 7.6938 7.6938 7.8819 7.8819 9.7012 9.7012 10.8933 10.8933 11.7143 11.7143 12.4338 12.4338 k = 0.5000-0.7763-0.7079 ( 4684 PWs) bands (ev): -18.9436 -18.9436 -18.9054 -18.9054 -7.8367 -7.8367 -6.0122 -6.0122 -5.7695 -5.7695 -4.4089 -4.4089 -3.9919 -3.9919 -3.6412 -3.6412 -3.4516 -3.4516 -1.8924 -1.8924 3.3580 3.3580 3.8180 3.8180 4.3140 4.3140 7.1676 7.1676 7.7032 7.7032 7.8808 7.8808 9.7406 9.7406 10.9314 10.9314 11.6820 11.6820 12.4175 12.4175 k = 0.5000-0.7631-0.7297 ( 4680 PWs) bands (ev): -18.9425 -18.9425 -18.9055 -18.9055 -7.8353 -7.8353 -6.0107 -6.0107 -5.7696 -5.7696 -4.4163 -4.4163 -3.9938 -3.9938 -3.6493 -3.6493 -3.4550 -3.4550 -1.8832 -1.8832 3.3637 3.3637 3.8144 3.8144 4.2870 4.2870 7.1986 7.1986 7.7128 7.7128 7.8795 7.8795 9.7851 9.7851 10.9708 10.9708 11.6500 11.6500 12.3524 12.3524 k = 0.5000-0.7499-0.7516 ( 4682 PWs) bands (ev): -18.9413 -18.9413 -18.9056 -18.9056 -7.8338 -7.8338 -6.0091 -6.0091 -5.7696 -5.7696 -4.4243 -4.4243 -3.9958 -3.9958 -3.6573 -3.6573 -3.4589 -3.4589 -1.8738 -1.8738 3.3700 3.3700 3.8109 3.8109 4.2582 4.2582 7.2317 7.2317 7.7222 7.7222 7.8782 7.8782 9.8344 9.8344 11.0099 11.0099 11.6200 11.6200 12.2654 12.2654 k = 0.5000-0.7366-0.7735 ( 4676 PWs) bands (ev): -18.9401 -18.9401 -18.9058 -18.9058 -7.8323 -7.8323 -6.0076 -6.0076 -5.7696 -5.7696 -4.4328 -4.4328 -3.9978 -3.9978 -3.6651 -3.6651 -3.4633 -3.4633 -1.8642 -1.8642 3.3769 3.3769 3.8077 3.8077 4.2280 4.2280 7.2664 7.2664 7.7313 7.7313 7.8767 7.8767 9.8885 9.8885 11.0464 11.0464 11.5940 11.5940 12.1750 12.1750 k = 0.5000-0.7234-0.7954 ( 4674 PWs) bands (ev): -18.9387 -18.9387 -18.9060 -18.9060 -7.8307 -7.8307 -6.0061 -6.0061 -5.7696 -5.7696 -4.4417 -4.4417 -3.9997 -3.9997 -3.6727 -3.6727 -3.4681 -3.4681 -1.8548 -1.8548 3.3842 3.3842 3.8049 3.8049 4.1967 4.1967 7.3023 7.3023 7.7396 7.7396 7.8751 7.8751 9.9472 9.9472 11.0780 11.0780 11.5743 11.5743 12.0849 12.0849 k = 0.5000-0.7102-0.8172 ( 4674 PWs) bands (ev): -18.9373 -18.9373 -18.9063 -18.9063 -7.8291 -7.8291 -6.0046 -6.0046 -5.7695 -5.7695 -4.4509 -4.4509 -4.0014 -4.0014 -3.6799 -3.6799 -3.4732 -3.4732 -1.8456 -1.8456 3.3920 3.3920 3.8026 3.8026 4.1648 4.1648 7.3387 7.3387 7.7470 7.7470 7.8733 7.8733 10.0104 10.0104 11.1018 11.1018 11.5631 11.5631 11.9960 11.9960 k = 0.5000-0.6970-0.8391 ( 4680 PWs) bands (ev): -18.9358 -18.9358 -18.9066 -18.9066 -7.8274 -7.8274 -6.0033 -6.0033 -5.7694 -5.7694 -4.4601 -4.4601 -4.0030 -4.0030 -3.6866 -3.6866 -3.4787 -3.4787 -1.8369 -1.8369 3.4001 3.4001 3.8009 3.8009 4.1326 4.1326 7.3753 7.3753 7.7531 7.7531 7.8713 7.8713 10.0778 10.0778 11.1156 11.1156 11.5622 11.5622 11.9089 11.9089 k = 0.5000-0.6838-0.8610 ( 4676 PWs) bands (ev): -18.9342 -18.9342 -18.9069 -18.9069 -7.8258 -7.8258 -6.0021 -6.0021 -5.7693 -5.7693 -4.4693 -4.4693 -4.0043 -4.0043 -3.6928 -3.6928 -3.4843 -3.4843 -1.8288 -1.8288 3.4086 3.4086 3.7999 3.7999 4.1006 4.1006 7.4112 7.4112 7.7579 7.7579 7.8692 7.8692 10.1492 10.1492 11.1188 11.1188 11.5716 11.5716 11.8240 11.8240 k = 0.5000-0.6706-0.8829 ( 4682 PWs) bands (ev): -18.9326 -18.9326 -18.9074 -18.9074 -7.8243 -7.8243 -6.0011 -6.0011 -5.7691 -5.7691 -4.4783 -4.4783 -4.0053 -4.0053 -3.6984 -3.6984 -3.4902 -3.4902 -1.8214 -1.8214 3.4173 3.4173 3.7996 3.7996 4.0692 4.0692 7.4461 7.4461 7.7612 7.7612 7.8667 7.8667 10.2243 10.2243 11.1124 11.1124 11.5897 11.5897 11.7415 11.7415 k = 0.5000-0.6574-0.9048 ( 4680 PWs) bands (ev): -18.9309 -18.9309 -18.9079 -18.9079 -7.8228 -7.8228 -6.0003 -6.0003 -5.7688 -5.7688 -4.4868 -4.4868 -4.0060 -4.0060 -3.7035 -3.7035 -3.4960 -3.4960 -1.8147 -1.8147 3.4261 3.4261 3.8001 3.8001 4.0387 4.0387 7.4792 7.4792 7.7630 7.7630 7.8640 7.8640 10.3026 10.3026 11.0984 11.0984 11.6139 11.6139 11.6619 11.6619 k = 0.5000-0.6441-0.9266 ( 4678 PWs) bands (ev): -18.9292 -18.9292 -18.9085 -18.9085 -7.8215 -7.8215 -5.9996 -5.9996 -5.7685 -5.7685 -4.4949 -4.4949 -4.0063 -4.0063 -3.7081 -3.7081 -3.5019 -3.5019 -1.8089 -1.8089 3.4348 3.4348 3.8013 3.8013 4.0097 4.0097 7.5100 7.5100 7.7633 7.7633 7.8610 7.8610 10.3838 10.3838 11.0789 11.0789 11.5856 11.5856 11.6416 11.6416 k = 0.5000-0.6309-0.9485 ( 4676 PWs) bands (ev): -18.9275 -18.9275 -18.9092 -18.9092 -7.8203 -7.8203 -5.9992 -5.9992 -5.7681 -5.7681 -4.5022 -4.5022 -4.0063 -4.0063 -3.7121 -3.7121 -3.5077 -3.5077 -1.8039 -1.8039 3.4433 3.4433 3.8032 3.8032 3.9827 3.9827 7.5379 7.5379 7.7621 7.7621 7.8579 7.8579 10.4670 10.4670 11.0555 11.0555 11.5132 11.5132 11.6705 11.6705 k = 0.5000-0.6177-0.9704 ( 4686 PWs) bands (ev): -18.9258 -18.9258 -18.9100 -18.9100 -7.8192 -7.8192 -5.9989 -5.9989 -5.7676 -5.7676 -4.5087 -4.5087 -4.0058 -4.0058 -3.7156 -3.7156 -3.5133 -3.5133 -1.7999 -1.7999 3.4515 3.4515 3.8054 3.8054 3.9582 3.9582 7.5624 7.5624 7.7594 7.7594 7.8547 7.8547 10.5511 10.5511 11.0291 11.0291 11.4457 11.4457 11.6994 11.6994 k = 0.5000-0.6045-0.9923 ( 4686 PWs) bands (ev): -18.9241 -18.9241 -18.9109 -18.9109 -7.8183 -7.8183 -5.9988 -5.9988 -5.7671 -5.7671 -4.5143 -4.5143 -4.0049 -4.0049 -3.7186 -3.7186 -3.5186 -3.5186 -1.7968 -1.7968 3.4590 3.4590 3.8079 3.8079 3.9370 3.9370 7.5832 7.5832 7.7551 7.7551 7.8518 7.8518 10.6343 10.6343 11.0004 11.0004 11.3848 11.3848 11.7277 11.7277 k = 0.5000-0.5913-1.0141 ( 4692 PWs) bands (ev): -18.9224 -18.9224 -18.9119 -18.9119 -7.8176 -7.8176 -5.9989 -5.9989 -5.7664 -5.7664 -4.5187 -4.5187 -4.0036 -4.0036 -3.7212 -3.7212 -3.5236 -3.5236 -1.7946 -1.7946 3.4657 3.4657 3.8100 3.8100 3.9199 3.9199 7.5997 7.5997 7.7491 7.7491 7.8495 7.8495 10.7132 10.7132 10.9695 10.9695 11.3334 11.3334 11.7549 11.7549 k = 0.5000-0.5781-1.0360 ( 4700 PWs) bands (ev): -18.9207 -18.9207 -18.9130 -18.9130 -7.8172 -7.8172 -5.9990 -5.9990 -5.7657 -5.7657 -4.5221 -4.5221 -4.0019 -4.0019 -3.7233 -3.7233 -3.5282 -3.5282 -1.7932 -1.7932 3.4713 3.4713 3.8113 3.8113 3.9077 3.9077 7.6121 7.6121 7.7414 7.7414 7.8479 7.8479 10.7819 10.7819 10.9368 10.9368 11.2967 11.2967 11.7813 11.7813 k = 0.5000-0.5648-1.0579 ( 4702 PWs) bands (ev): -18.9191 -18.9191 -18.9143 -18.9143 -7.8170 -7.8170 -5.9993 -5.9993 -5.7649 -5.7649 -4.5242 -4.5242 -3.9998 -3.9998 -3.7251 -3.7251 -3.5322 -3.5322 -1.7927 -1.7927 3.4757 3.4757 3.8113 3.8113 3.9011 3.9011 7.6202 7.6202 7.7320 7.7320 7.8471 7.8471 10.8299 10.8299 10.9036 10.9036 11.2838 11.2838 11.8071 11.8071 k = 0.5000-0.5516-1.0798 ( 4698 PWs) bands (ev): -18.9175 -18.9175 -18.9157 -18.9157 -7.8171 -7.8171 -5.9995 -5.9995 -5.7640 -5.7640 -4.5251 -4.5251 -3.9973 -3.9973 -3.7265 -3.7265 -3.5357 -3.5357 -1.7929 -1.7929 3.4786 3.4786 3.8101 3.8101 3.9002 3.9002 7.6244 7.6244 7.7210 7.7210 7.8470 7.8470 10.8398 10.8398 10.8779 10.8779 11.3033 11.3033 11.8324 11.8324 k = 0.5000-0.5384-1.1016 ( 4700 PWs) bands (ev): -18.9172 -18.9172 -18.9159 -18.9159 -7.8174 -7.8174 -5.9998 -5.9998 -5.7630 -5.7630 -4.5247 -4.5247 -3.9945 -3.9945 -3.7275 -3.7275 -3.5385 -3.5385 -1.7938 -1.7938 3.4801 3.4801 3.8086 3.8086 3.9041 3.9041 7.6250 7.6250 7.7087 7.7087 7.8473 7.8473 10.8099 10.8099 10.8614 10.8614 11.3552 11.3552 11.8577 11.8577 k = 0.5000-0.5252-1.1235 ( 4694 PWs) bands (ev): -18.9189 -18.9189 -18.9144 -18.9144 -7.8181 -7.8181 -6.0000 -6.0000 -5.7618 -5.7618 -4.5231 -4.5231 -3.9914 -3.9914 -3.7282 -3.7282 -3.5405 -3.5405 -1.7952 -1.7952 3.4803 3.4803 3.8076 3.8076 3.9118 3.9118 7.6224 7.6224 7.6954 7.6954 7.8476 7.8476 10.7686 10.7686 10.8346 10.8346 11.4300 11.4300 11.8828 11.8828 k = 0.5000-0.5120-1.1454 ( 4696 PWs) bands (ev): -18.9207 -18.9207 -18.9130 -18.9130 -7.8190 -7.8190 -6.0001 -6.0001 -5.7604 -5.7604 -4.5202 -4.5202 -3.9880 -3.9880 -3.7286 -3.7286 -3.5418 -3.5418 -1.7972 -1.7972 3.4793 3.4793 3.8077 3.8077 3.9225 3.9225 7.6171 7.6171 7.6817 7.6817 7.8476 7.8476 10.7236 10.7236 10.7994 10.7994 11.5180 11.5180 11.9079 11.9079 k = 0.8175-0.4282-0.9861 ( 4696 PWs) bands (ev): -18.9207 -18.9207 -18.9130 -18.9130 -7.8190 -7.8190 -6.0001 -6.0001 -5.7604 -5.7604 -4.5202 -4.5202 -3.9880 -3.9880 -3.7286 -3.7286 -3.5418 -3.5418 -1.7972 -1.7972 3.4793 3.4793 3.8077 3.8077 3.9225 3.9225 7.6171 7.6171 7.6817 7.6817 7.8476 7.8476 10.7236 10.7236 10.7994 10.7994 11.5180 11.5180 11.9079 11.9079 k = 0.8110-0.4168-0.9643 ( 4698 PWs) bands (ev): -18.9227 -18.9227 -18.9117 -18.9117 -7.8202 -7.8202 -6.0000 -6.0000 -5.7588 -5.7588 -4.5162 -4.5162 -3.9845 -3.9845 -3.7286 -3.7286 -3.5422 -3.5422 -1.7995 -1.7995 3.4776 3.4776 3.8092 3.8092 3.9355 3.9355 7.6094 7.6094 7.6680 7.6680 7.8470 7.8470 10.6765 10.6765 10.7605 10.7605 11.6124 11.6124 11.9324 11.9324 k = 0.8046-0.4054-0.9426 ( 4698 PWs) bands (ev): -18.9248 -18.9248 -18.9104 -18.9104 -7.8218 -7.8218 -5.9997 -5.9997 -5.7570 -5.7570 -4.5110 -4.5110 -3.9807 -3.9807 -3.7283 -3.7283 -3.5418 -3.5418 -1.8022 -1.8022 3.4755 3.4755 3.8118 3.8118 3.9504 3.9504 7.5996 7.5996 7.6545 7.6545 7.8458 7.8458 10.6279 10.6279 10.7205 10.7205 11.7100 11.7100 11.9562 11.9562 k = 0.7981-0.3939-0.9208 ( 4698 PWs) bands (ev): -18.9271 -18.9271 -18.9093 -18.9093 -7.8237 -7.8237 -5.9991 -5.9991 -5.7549 -5.7549 -4.5049 -4.5049 -3.9768 -3.9768 -3.7275 -3.7275 -3.5404 -3.5404 -1.8050 -1.8050 3.4733 3.4733 3.8154 3.8154 3.9669 3.9669 7.5882 7.5882 7.6415 7.6415 7.8438 7.8438 10.5780 10.5780 10.6810 10.6810 11.8083 11.8083 11.9789 11.9789 k = 0.7916-0.3825-0.8991 ( 4702 PWs) bands (ev): -18.9295 -18.9295 -18.9083 -18.9083 -7.8259 -7.8259 -5.9983 -5.9983 -5.7525 -5.7525 -4.4978 -4.4978 -3.9728 -3.9728 -3.7262 -3.7262 -3.5382 -3.5382 -1.8080 -1.8080 3.4715 3.4715 3.8195 3.8195 3.9850 3.9850 7.5758 7.5758 7.6288 7.6288 7.8411 7.8411 10.5275 10.5275 10.6429 10.6429 11.9048 11.9048 12.0005 12.0005 k = 0.7851-0.3711-0.8773 ( 4696 PWs) bands (ev): -18.9321 -18.9321 -18.9073 -18.9073 -7.8284 -7.8284 -5.9972 -5.9972 -5.7497 -5.7497 -4.4898 -4.4898 -3.9686 -3.9686 -3.7244 -3.7244 -3.5350 -3.5350 -1.8110 -1.8110 3.4703 3.4703 3.8240 3.8240 4.0043 4.0043 7.5628 7.5628 7.6165 7.6165 7.8377 7.8377 10.4766 10.4766 10.6070 10.6070 11.9908 11.9908 12.0276 12.0276 k = 0.7786-0.3597-0.8556 ( 4692 PWs) bands (ev): -18.9348 -18.9348 -18.9065 -18.9065 -7.8312 -7.8312 -5.9957 -5.9957 -5.7466 -5.7466 -4.4812 -4.4812 -3.9644 -3.9644 -3.7220 -3.7220 -3.5310 -3.5310 -1.8139 -1.8139 3.4700 3.4700 3.8285 3.8285 4.0249 4.0249 7.5498 7.5498 7.6043 7.6043 7.8337 7.8337 10.4259 10.4259 10.5736 10.5736 12.0243 12.0243 12.0999 12.0999 k = 0.7722-0.3482-0.8338 ( 4696 PWs) bands (ev): -18.9377 -18.9377 -18.9058 -18.9058 -7.8344 -7.8344 -5.9938 -5.9938 -5.7430 -5.7430 -4.4720 -4.4720 -3.9600 -3.9600 -3.7190 -3.7190 -3.5261 -3.5261 -1.8167 -1.8167 3.4710 3.4710 3.8328 3.8328 4.0465 4.0465 7.5371 7.5371 7.5922 7.5922 7.8292 7.8292 10.3758 10.3758 10.5430 10.5430 12.0363 12.0363 12.1841 12.1841 k = 0.7657-0.3368-0.8121 ( 4696 PWs) bands (ev): -18.9408 -18.9408 -18.9052 -18.9052 -7.8378 -7.8378 -5.9916 -5.9916 -5.7389 -5.7389 -4.4624 -4.4624 -3.9554 -3.9554 -3.7154 -3.7154 -3.5204 -3.5204 -1.8192 -1.8192 3.4732 3.4732 3.8367 3.8367 4.0690 4.0690 7.5253 7.5253 7.5800 7.5800 7.8243 7.8243 10.3267 10.3267 10.5155 10.5155 12.0420 12.0420 12.2629 12.2629 k = 0.7592-0.3254-0.7903 ( 4696 PWs) bands (ev): -18.9439 -18.9439 -18.9048 -18.9048 -7.8416 -7.8416 -5.9890 -5.9890 -5.7343 -5.7343 -4.4524 -4.4524 -3.9507 -3.9507 -3.7110 -3.7110 -3.5139 -3.5139 -1.8216 -1.8216 3.4768 3.4768 3.8401 3.8401 4.0923 4.0923 7.5145 7.5145 7.5677 7.5677 7.8190 7.8190 10.2789 10.2789 10.4911 10.4911 12.0419 12.0419 12.3336 12.3336 k = 0.7527-0.3139-0.7686 ( 4704 PWs) bands (ev): -18.9473 -18.9473 -18.9045 -18.9045 -7.8456 -7.8456 -5.9861 -5.9861 -5.7292 -5.7292 -4.4422 -4.4422 -3.9455 -3.9455 -3.7060 -3.7060 -3.5067 -3.5067 -1.8236 -1.8236 3.4819 3.4819 3.8429 3.8429 4.1163 4.1163 7.5049 7.5049 7.5553 7.5553 7.8134 7.8134 10.2329 10.2329 10.4699 10.4699 12.0358 12.0358 12.3943 12.3943 k = 0.7462-0.3025-0.7468 ( 4698 PWs) bands (ev): -18.9507 -18.9507 -18.9043 -18.9043 -7.8499 -7.8499 -5.9829 -5.9829 -5.7234 -5.7234 -4.4321 -4.4321 -3.9400 -3.9400 -3.7002 -3.7002 -3.4988 -3.4988 -1.8252 -1.8252 3.4885 3.4885 3.8452 3.8452 4.1407 4.1407 7.4967 7.4967 7.5426 7.5426 7.8075 7.8075 10.1891 10.1891 10.4522 10.4522 12.0234 12.0234 12.4439 12.4439 k = 0.7398-0.2911-0.7251 ( 4694 PWs) bands (ev): -18.9543 -18.9543 -18.9042 -18.9042 -7.8545 -7.8545 -5.9793 -5.9793 -5.7170 -5.7170 -4.4220 -4.4220 -3.9339 -3.9339 -3.6938 -3.6938 -3.4903 -3.4903 -1.8266 -1.8266 3.4965 3.4965 3.8469 3.8469 4.1655 4.1655 7.4899 7.4899 7.5297 7.5297 7.8014 7.8014 10.1477 10.1477 10.4378 10.4378 12.0048 12.0048 12.4814 12.4814 k = 0.7333-0.2796-0.7033 ( 4698 PWs) bands (ev): -18.9580 -18.9580 -18.9043 -18.9043 -7.8594 -7.8594 -5.9756 -5.9756 -5.7100 -5.7100 -4.4121 -4.4121 -3.9271 -3.9271 -3.6867 -3.6867 -3.4812 -3.4812 -1.8275 -1.8275 3.5059 3.5059 3.8482 3.8482 4.1905 4.1905 7.4845 7.4845 7.5167 7.5167 7.7950 7.7950 10.1090 10.1090 10.4270 10.4270 11.9800 11.9800 12.5065 12.5065 k = 0.7268-0.2682-0.6816 ( 4700 PWs) bands (ev): -18.9619 -18.9619 -18.9045 -18.9045 -7.8644 -7.8644 -5.9716 -5.9716 -5.7021 -5.7021 -4.4026 -4.4026 -3.9195 -3.9195 -3.6789 -3.6789 -3.4716 -3.4716 -1.8281 -1.8281 3.5166 3.5166 3.8493 3.8493 4.2157 4.2157 7.4801 7.4801 7.5036 7.5036 7.7883 7.7883 10.0735 10.0735 10.4197 10.4197 11.9495 11.9495 12.5192 12.5192 k = 0.7203-0.2568-0.6598 ( 4694 PWs) bands (ev): -18.9658 -18.9658 -18.9048 -18.9048 -7.8697 -7.8697 -5.9675 -5.9675 -5.6936 -5.6936 -4.3936 -4.3936 -3.9109 -3.9109 -3.6706 -3.6706 -3.4615 -3.4615 -1.8284 -1.8284 3.5284 3.5284 3.8503 3.8503 4.2409 4.2409 7.4757 7.4757 7.4916 7.4916 7.7812 7.7812 10.0413 10.0413 10.4160 10.4160 11.9137 11.9137 12.5191 12.5191 k = 0.7138-0.2454-0.6381 ( 4688 PWs) bands (ev): -18.9698 -18.9698 -18.9052 -18.9052 -7.8752 -7.8752 -5.9634 -5.9634 -5.6842 -5.6842 -4.3850 -4.3850 -3.9012 -3.9012 -3.6618 -3.6618 -3.4511 -3.4511 -1.8283 -1.8283 3.5409 3.5409 3.8516 3.8516 4.2660 4.2660 7.4672 7.4672 7.4844 7.4844 7.7737 7.7737 10.0127 10.0127 10.4159 10.4159 11.8733 11.8733 12.4993 12.4993 k = 0.7074-0.2339-0.6163 ( 4688 PWs) bands (ev): -18.9739 -18.9739 -18.9058 -18.9058 -7.8808 -7.8808 -5.9592 -5.9592 -5.6741 -5.6741 -4.3771 -4.3771 -3.8904 -3.8904 -3.6525 -3.6525 -3.4404 -3.4404 -1.8280 -1.8280 3.5539 3.5539 3.8536 3.8536 4.2910 4.2910 7.4537 7.4537 7.4829 7.4829 7.7657 7.7657 9.9880 9.9880 10.4194 10.4194 11.8290 11.8290 12.4582 12.4582 k = 0.7009-0.2225-0.5946 ( 4684 PWs) bands (ev): -18.9781 -18.9781 -18.9064 -18.9064 -7.8867 -7.8867 -5.9550 -5.9550 -5.6631 -5.6631 -4.3697 -4.3697 -3.8783 -3.8783 -3.6427 -3.6427 -3.4293 -3.4293 -1.8275 -1.8275 3.5669 3.5669 3.8567 3.8567 4.3157 4.3157 7.4379 7.4379 7.4840 7.4840 7.7572 7.7572 9.9672 9.9672 10.4265 10.4265 11.7817 11.7817 12.4114 12.4114 k = 0.6944-0.2111-0.5728 ( 4680 PWs) bands (ev): -18.9824 -18.9824 -18.9072 -18.9072 -7.8926 -7.8926 -5.9510 -5.9510 -5.6514 -5.6514 -4.3630 -4.3630 -3.8649 -3.8649 -3.6326 -3.6326 -3.4181 -3.4181 -1.8269 -1.8269 3.5795 3.5795 3.8616 3.8616 4.3401 4.3401 7.4207 7.4207 7.4864 7.4864 7.7480 7.7480 9.9507 9.9507 10.4371 10.4371 11.7323 11.7323 12.3641 12.3641 k = 0.6879-0.1996-0.5511 ( 4680 PWs) bands (ev): -18.9867 -18.9867 -18.9081 -18.9081 -7.8987 -7.8987 -5.9471 -5.9471 -5.6389 -5.6389 -4.3568 -4.3568 -3.8502 -3.8502 -3.6221 -3.6221 -3.4068 -3.4068 -1.8262 -1.8262 3.5910 3.5910 3.8687 3.8687 4.3642 4.3642 7.4023 7.4023 7.4897 7.4897 7.7380 7.7380 9.9385 9.9385 10.4513 10.4513 11.6816 11.6816 12.3172 12.3172 k = 0.6814-0.1882-0.5293 ( 4678 PWs) bands (ev): -18.9910 -18.9910 -18.9091 -18.9091 -7.9049 -7.9049 -5.9434 -5.9434 -5.6257 -5.6257 -4.3513 -4.3513 -3.8341 -3.8341 -3.6113 -3.6113 -3.3953 -3.3953 -1.8255 -1.8255 3.6010 3.6010 3.8788 3.8788 4.3877 4.3877 7.3827 7.3827 7.4936 7.4936 7.7272 7.7272 9.9308 9.9308 10.4689 10.4689 11.6306 11.6306 12.2714 12.2714 k = 0.6750-0.1768-0.5076 ( 4680 PWs) bands (ev): -18.9954 -18.9954 -18.9101 -18.9101 -7.9112 -7.9112 -5.9400 -5.9400 -5.6118 -5.6118 -4.3462 -4.3462 -3.8168 -3.8168 -3.6002 -3.6002 -3.3839 -3.3839 -1.8250 -1.8250 3.6091 3.6091 3.8922 3.8922 4.4108 4.4108 7.3618 7.3618 7.4978 7.4978 7.7156 7.7156 9.9275 9.9275 10.4898 10.4898 11.5802 11.5802 12.2269 12.2269 k = 0.6685-0.1653-0.4858 ( 4672 PWs) bands (ev): -18.9998 -18.9998 -18.9112 -18.9112 -7.9176 -7.9176 -5.9368 -5.9368 -5.5972 -5.5972 -4.3416 -4.3416 -3.7983 -3.7983 -3.5888 -3.5888 -3.3724 -3.3724 -1.8247 -1.8247 3.6150 3.6150 3.9093 3.9093 4.4334 4.4334 7.3394 7.3394 7.5021 7.5021 7.7031 7.7031 9.9288 9.9288 10.5140 10.5140 11.5310 11.5310 12.1842 12.1842 k = 0.6620-0.1539-0.4641 ( 4674 PWs) bands (ev): -19.0041 -19.0041 -18.9124 -18.9124 -7.9239 -7.9239 -5.9339 -5.9339 -5.5822 -5.5822 -4.3373 -4.3373 -3.7785 -3.7785 -3.5773 -3.5773 -3.3610 -3.3610 -1.8247 -1.8247 3.6187 3.6187 3.9300 3.9300 4.4554 4.4554 7.3155 7.3155 7.5061 7.5061 7.6898 7.6898 9.9346 9.9346 10.5413 10.5413 11.4840 11.4840 12.1436 12.1436 k = 0.6555-0.1425-0.4423 ( 4676 PWs) bands (ev): -19.0085 -19.0085 -18.9137 -18.9137 -7.9303 -7.9303 -5.9313 -5.9313 -5.5666 -5.5666 -4.3333 -4.3333 -3.7578 -3.7578 -3.5654 -3.5654 -3.3498 -3.3498 -1.8252 -1.8252 3.6205 3.6205 3.9541 3.9541 4.4769 4.4769 7.2901 7.2901 7.5096 7.5096 7.6756 7.6756 9.9447 9.9447 10.5716 10.5716 11.4398 11.4398 12.1053 12.1053 k = 0.6490-0.1310-0.4206 ( 4678 PWs) bands (ev): -19.0128 -19.0128 -18.9150 -18.9150 -7.9367 -7.9367 -5.9291 -5.9291 -5.5507 -5.5507 -4.3296 -4.3296 -3.7360 -3.7360 -3.5534 -3.5534 -3.3388 -3.3388 -1.8262 -1.8262 3.6207 3.6207 3.9812 3.9812 4.4978 4.4978 7.2630 7.2630 7.5124 7.5124 7.6606 7.6606 9.9592 9.9592 10.6045 10.6045 11.3990 11.3990 12.0695 12.0695 k = 0.6426-0.1196-0.3988 ( 4680 PWs) bands (ev): -19.0171 -19.0171 -18.9164 -18.9164 -7.9431 -7.9431 -5.9271 -5.9271 -5.5344 -5.5344 -4.3260 -4.3260 -3.7134 -3.7134 -3.5412 -3.5412 -3.3279 -3.3279 -1.8278 -1.8278 3.6197 3.6197 4.0110 4.0110 4.5181 4.5181 7.2342 7.2342 7.5143 7.5143 7.6449 7.6449 9.9777 9.9777 10.6399 10.6399 11.3622 11.3622 12.0364 12.0364 k = 0.6361-0.1082-0.3771 ( 4674 PWs) bands (ev): -19.0213 -19.0213 -18.9178 -18.9178 -7.9494 -7.9494 -5.9255 -5.9255 -5.5181 -5.5181 -4.3226 -4.3226 -3.6901 -3.6901 -3.5288 -3.5288 -3.3174 -3.3174 -1.8302 -1.8302 3.6178 3.6178 4.0431 4.0431 4.5379 4.5379 7.2038 7.2038 7.5149 7.5149 7.6287 7.6287 10.0002 10.0002 10.6773 10.6773 11.3297 11.3297 12.0061 12.0061 k = 0.6296-0.0968-0.3553 ( 4678 PWs) bands (ev): -19.0254 -19.0254 -18.9192 -18.9192 -7.9556 -7.9556 -5.9242 -5.9242 -5.5016 -5.5016 -4.3192 -4.3192 -3.6662 -3.6662 -3.5161 -3.5161 -3.3071 -3.3071 -1.8333 -1.8333 3.6154 3.6154 4.0768 4.0768 4.5571 4.5571 7.1719 7.1719 7.5143 7.5143 7.6121 7.6121 10.0262 10.0262 10.7165 10.7165 11.3018 11.3018 11.9786 11.9786 k = 0.6231-0.0853-0.3336 ( 4676 PWs) bands (ev): -19.0295 -19.0295 -18.9206 -18.9206 -7.9617 -7.9617 -5.9231 -5.9231 -5.4852 -5.4852 -4.3159 -4.3159 -3.6419 -3.6419 -3.5033 -3.5033 -3.2972 -3.2972 -1.8372 -1.8372 3.6128 3.6128 4.1119 4.1119 4.5759 4.5759 7.1384 7.1384 7.5122 7.5122 7.5952 7.5952 10.0556 10.0556 10.7569 10.7569 11.2788 11.2788 11.9540 11.9540 k = 0.6166-0.0739-0.3118 ( 4668 PWs) bands (ev): -19.0334 -19.0334 -18.9220 -18.9220 -7.9677 -7.9677 -5.9224 -5.9224 -5.4689 -5.4689 -4.3125 -4.3125 -3.6174 -3.6174 -3.4901 -3.4901 -3.2876 -3.2876 -1.8420 -1.8420 3.6102 3.6102 4.1480 4.1480 4.5942 4.5942 7.1036 7.1036 7.5086 7.5086 7.5782 7.5782 10.0878 10.0878 10.7980 10.7980 11.2607 11.2607 11.9319 11.9319 k = 0.6102-0.0625-0.2901 ( 4670 PWs) bands (ev): -19.0372 -19.0372 -18.9235 -18.9235 -7.9735 -7.9735 -5.9219 -5.9219 -5.4529 -5.4529 -4.3092 -4.3092 -3.5928 -3.5928 -3.4767 -3.4767 -3.2785 -3.2785 -1.8477 -1.8477 3.6078 3.6078 4.1845 4.1845 4.6121 4.6121 7.0677 7.0677 7.5034 7.5034 7.5613 7.5613 10.1225 10.1225 10.8390 10.8390 11.2474 11.2474 11.9120 11.9120 k = 0.6037-0.0510-0.2683 ( 4668 PWs) bands (ev): -19.0409 -19.0409 -18.9249 -18.9249 -7.9791 -7.9791 -5.9216 -5.9216 -5.4373 -5.4373 -4.3059 -4.3059 -3.5686 -3.5686 -3.4628 -3.4628 -3.2697 -3.2697 -1.8543 -1.8543 3.6057 3.6057 4.2211 4.2211 4.6296 4.6296 7.0310 7.0310 7.4966 7.4966 7.5446 7.5446 10.1591 10.1591 10.8791 10.8791 11.2389 11.2389 11.8925 11.8925 k = 0.5972-0.0396-0.2466 ( 4664 PWs) bands (ev): -19.0444 -19.0444 -18.9262 -18.9262 -7.9846 -7.9846 -5.9215 -5.9215 -5.4221 -5.4221 -4.3026 -4.3026 -3.5449 -3.5449 -3.4485 -3.4485 -3.2614 -3.2614 -1.8617 -1.8617 3.6040 3.6040 4.2575 4.2575 4.6469 4.6469 6.9936 6.9936 7.4884 7.4884 7.5282 7.5282 10.1972 10.1972 10.9174 10.9174 11.2348 11.2348 11.8702 11.8702 k = 0.5907-0.0282-0.2248 ( 4662 PWs) bands (ev): -19.0478 -19.0478 -18.9276 -18.9276 -7.9898 -7.9898 -5.9216 -5.9216 -5.4075 -5.4075 -4.2993 -4.2993 -3.5222 -3.5222 -3.4335 -3.4335 -3.2536 -3.2536 -1.8700 -1.8700 3.6027 3.6027 4.2931 4.2931 4.6641 4.6641 6.9561 6.9561 7.4789 7.4789 7.5123 7.5123 10.2360 10.2360 10.9527 10.9527 11.2350 11.2350 11.8405 11.8405 k = 0.5842-0.0167-0.2031 ( 4660 PWs) bands (ev): -19.0510 -19.0510 -18.9288 -18.9288 -7.9947 -7.9947 -5.9219 -5.9219 -5.3935 -5.3935 -4.2961 -4.2961 -3.5009 -3.5009 -3.4176 -3.4176 -3.2462 -3.2462 -1.8790 -1.8790 3.6019 3.6019 4.3276 4.3276 4.6810 4.6810 6.9187 6.9187 7.4683 7.4683 7.4969 7.4969 10.2750 10.2750 10.9839 10.9839 11.2389 11.2389 11.8033 11.8033 k = 0.5778-0.0053-0.1813 ( 4662 PWs) bands (ev): -19.0540 -19.0540 -18.9301 -18.9301 -7.9994 -7.9994 -5.9223 -5.9223 -5.3802 -5.3802 -4.2929 -4.2929 -3.4814 -3.4814 -3.4009 -3.4009 -3.2393 -3.2393 -1.8886 -1.8886 3.6015 3.6015 4.3606 4.3606 4.6979 4.6979 6.8818 6.8818 7.4571 7.4571 7.4819 7.4819 10.3134 10.3134 11.0097 11.0097 11.2462 11.2462 11.7635 11.7635 k = 0.5713 0.0061-0.1596 ( 4662 PWs) bands (ev): -19.0568 -19.0568 -18.9312 -18.9312 -8.0038 -8.0038 -5.9227 -5.9227 -5.3678 -5.3678 -4.2899 -4.2899 -3.4638 -3.4638 -3.3833 -3.3833 -3.2328 -3.2328 -1.8987 -1.8987 3.6016 3.6016 4.3917 4.3917 4.7148 4.7148 6.8459 6.8459 7.4455 7.4455 7.4675 7.4675 10.3503 10.3503 11.0293 11.0293 11.2566 11.2566 11.7253 11.7253 k = 0.5648 0.0176-0.1378 ( 4668 PWs) bands (ev): -19.0594 -19.0594 -18.9323 -18.9323 -8.0079 -8.0079 -5.9233 -5.9233 -5.3562 -5.3562 -4.2870 -4.2870 -3.4483 -3.4483 -3.3652 -3.3652 -3.2267 -3.2267 -1.9091 -1.9091 3.6021 3.6021 4.4206 4.4206 4.7315 4.7315 6.8113 6.8113 7.4340 7.4340 7.4534 7.4534 10.3851 10.3851 11.0421 11.0421 11.2696 11.2696 11.6909 11.6909 k = 0.5583 0.0290-0.1161 ( 4668 PWs) bands (ev): -19.0618 -19.0618 -18.9333 -18.9333 -8.0116 -8.0116 -5.9239 -5.9239 -5.3455 -5.3455 -4.2842 -4.2842 -3.4347 -3.4347 -3.3470 -3.3470 -3.2211 -3.2211 -1.9196 -1.9196 3.6029 3.6029 4.4469 4.4469 4.7481 4.7481 6.7784 6.7784 7.4228 7.4228 7.4400 7.4400 10.4170 10.4170 11.0484 11.0484 11.2851 11.2851 11.6613 11.6613 k = 0.5518 0.0404-0.0943 ( 4666 PWs) bands (ev): -19.0639 -19.0639 -18.9343 -18.9343 -8.0150 -8.0150 -5.9245 -5.9245 -5.3358 -5.3358 -4.2817 -4.2817 -3.4229 -3.4229 -3.3293 -3.3293 -3.2158 -3.2158 -1.9300 -1.9300 3.6039 3.6039 4.4705 4.4705 4.7643 4.7643 6.7477 6.7477 7.4122 7.4122 7.4272 7.4272 10.4453 10.4453 11.0488 11.0488 11.3031 11.3031 11.6366 11.6366 k = 0.5454 0.0518-0.0726 ( 4666 PWs) bands (ev): -19.0659 -19.0659 -18.9351 -18.9351 -8.0181 -8.0181 -5.9250 -5.9250 -5.3272 -5.3272 -4.2793 -4.2793 -3.4127 -3.4127 -3.3126 -3.3126 -3.2109 -3.2109 -1.9400 -1.9400 3.6051 3.6051 4.4911 4.4911 4.7800 4.7800 6.7196 6.7196 7.4023 7.4023 7.4154 7.4154 10.4695 10.4695 11.0447 11.0447 11.3233 11.3233 11.6164 11.6164 k = 0.5389 0.0633-0.0508 ( 4676 PWs) bands (ev): -19.0675 -19.0675 -18.9358 -18.9358 -8.0207 -8.0207 -5.9256 -5.9256 -5.3196 -5.3196 -4.2773 -4.2773 -3.4039 -3.4039 -3.2974 -3.2974 -3.2063 -3.2063 -1.9495 -1.9495 3.6063 3.6063 4.5089 4.5089 4.7946 4.7946 6.6944 6.6944 7.3932 7.3932 7.4048 7.4048 10.4895 10.4895 11.0375 11.0375 11.3459 11.3459 11.6001 11.6001 k = 0.5324 0.0747-0.0291 ( 4680 PWs) bands (ev): -19.0690 -19.0690 -18.9365 -18.9365 -8.0230 -8.0230 -5.9261 -5.9261 -5.3132 -5.3132 -4.2755 -4.2755 -3.3965 -3.3965 -3.2842 -3.2842 -3.2020 -3.2020 -1.9580 -1.9580 3.6076 3.6076 4.5237 4.5237 4.8080 4.8080 6.6724 6.6724 7.3851 7.3851 7.3956 7.3956 10.5052 10.5052 11.0287 11.0287 11.3708 11.3708 11.5870 11.5870 k = 0.5259 0.0861-0.0073 ( 4672 PWs) bands (ev): -19.0702 -19.0702 -18.9370 -18.9370 -8.0249 -8.0249 -5.9266 -5.9266 -5.3079 -5.3079 -4.2740 -4.2740 -3.3905 -3.3905 -3.2733 -3.2733 -3.1980 -3.1980 -1.9654 -1.9654 3.6087 3.6087 4.5356 4.5356 4.8196 4.8196 6.6539 6.6539 7.3781 7.3781 7.3881 7.3881 10.5169 10.5169 11.0197 11.0197 11.3976 11.3976 11.5763 11.5763 k = 0.5194 0.0976 0.0144 ( 4670 PWs) bands (ev): -19.0711 -19.0711 -18.9374 -18.9374 -8.0263 -8.0263 -5.9269 -5.9269 -5.3037 -5.3037 -4.2728 -4.2728 -3.3858 -3.3858 -3.2648 -3.2648 -3.1946 -3.1946 -1.9714 -1.9714 3.6097 3.6097 4.5447 4.5447 4.8291 4.8291 6.6393 6.6393 7.3723 7.3723 7.3823 7.3823 10.5252 10.5252 11.0117 11.0117 11.4257 11.4257 11.5670 11.5670 k = 0.5130 0.1090 0.0362 ( 4672 PWs) bands (ev): -19.0717 -19.0717 -18.9377 -18.9377 -8.0274 -8.0274 -5.9272 -5.9272 -5.3007 -5.3007 -4.2719 -4.2719 -3.3825 -3.3825 -3.2588 -3.2588 -3.1919 -3.1919 -1.9759 -1.9759 3.6104 3.6104 4.5512 4.5512 4.8361 4.8361 6.6287 6.6287 7.3679 7.3679 7.3781 7.3781 10.5306 10.5306 11.0053 11.0053 11.4540 11.4540 11.5573 11.5574 k = 0.5065 0.1204 0.0579 ( 4684 PWs) bands (ev): -19.0721 -19.0721 -18.9379 -18.9379 -8.0280 -8.0280 -5.9273 -5.9273 -5.2989 -5.2989 -4.2714 -4.2714 -3.3805 -3.3805 -3.2553 -3.2553 -3.1902 -3.1902 -1.9786 -1.9786 3.6109 3.6109 4.5551 4.5551 4.8404 4.8404 6.6222 6.6222 7.3653 7.3653 7.3757 7.3757 10.5336 10.5336 11.0013 11.0013 11.4800 11.4800 11.5451 11.5451 k = 0.5000 0.1319 0.0797 ( 4684 PWs) bands (ev): -19.0723 -19.0723 -18.9379 -18.9379 -8.0282 -8.0282 -5.9274 -5.9274 -5.2983 -5.2983 -4.2712 -4.2712 -3.3798 -3.3798 -3.2541 -3.2541 -3.1896 -3.1896 -1.9795 -1.9795 3.6110 3.6110 4.5563 4.5563 4.8419 4.8419 6.6201 6.6201 7.3643 7.3643 7.3749 7.3749 10.5346 10.5346 11.0000 11.0000 11.4939 11.4939 11.5360 11.5360 k = 0.5000 0.1319 0.0797 ( 4684 PWs) bands (ev): -19.0723 -19.0723 -18.9379 -18.9379 -8.0282 -8.0282 -5.9274 -5.9274 -5.2983 -5.2983 -4.2712 -4.2712 -3.3798 -3.3798 -3.2541 -3.2541 -3.1896 -3.1896 -1.9795 -1.9795 3.6110 3.6110 4.5563 4.5563 4.8419 4.8419 6.6201 6.6201 7.3643 7.3643 7.3749 7.3749 10.5346 10.5346 11.0000 11.0000 11.4939 11.4939 11.5360 11.5360 k = 0.4762 0.1256 0.0759 ( 4684 PWs) bands (ev): -19.0723 -19.0723 -18.9379 -18.9379 -8.0284 -8.0284 -5.9267 -5.9267 -5.2987 -5.2987 -4.2710 -4.2710 -3.3798 -3.3798 -3.2541 -3.2541 -3.1906 -3.1906 -1.9790 -1.9790 3.6109 3.6109 4.5562 4.5562 4.8418 4.8418 6.6217 6.6217 7.3649 7.3649 7.3755 7.3755 10.5346 10.5346 10.9851 10.9851 11.4998 11.4998 11.5332 11.5332 k = 0.4524 0.1193 0.0721 ( 4684 PWs) bands (ev): -19.0724 -19.0724 -18.9378 -18.9378 -8.0289 -8.0289 -5.9245 -5.9245 -5.2998 -5.2998 -4.2703 -4.2703 -3.3798 -3.3798 -3.2542 -3.2542 -3.1935 -3.1935 -1.9773 -1.9773 3.6107 3.6107 4.5558 4.5558 4.8413 4.8413 6.6265 6.6265 7.3664 7.3664 7.3773 7.3773 10.5344 10.5344 10.9437 10.9437 11.5148 11.5148 11.5250 11.5250 k = 0.4286 0.1130 0.0683 ( 4674 PWs) bands (ev): -19.0725 -19.0725 -18.9377 -18.9377 -8.0298 -8.0298 -5.9210 -5.9210 -5.3016 -5.3016 -4.2691 -4.2691 -3.3797 -3.3797 -3.2542 -3.2542 -3.1983 -3.1983 -1.9747 -1.9747 3.6102 3.6102 4.5552 4.5552 4.8406 4.8406 6.6344 6.6344 7.3690 7.3690 7.3804 7.3804 10.5340 10.5340 10.8829 10.8829 11.5120 11.5120 11.5312 11.5312 k = 0.4048 0.1067 0.0645 ( 4674 PWs) bands (ev): -19.0727 -19.0727 -18.9375 -18.9375 -8.0309 -8.0309 -5.9162 -5.9162 -5.3042 -5.3042 -4.2675 -4.2675 -3.3796 -3.3796 -3.2543 -3.2543 -3.2048 -3.2048 -1.9710 -1.9710 3.6096 3.6096 4.5544 4.5544 4.8396 4.8396 6.6453 6.6453 7.3725 7.3725 7.3845 7.3845 10.5326 10.5326 10.8099 10.8099 11.4948 11.4948 11.5355 11.5355 k = 0.3810 0.1005 0.0607 ( 4674 PWs) bands (ev): -19.0729 -19.0729 -18.9373 -18.9373 -8.0324 -8.0324 -5.9101 -5.9101 -5.3074 -5.3074 -4.2655 -4.2655 -3.3795 -3.3795 -3.2544 -3.2544 -3.2129 -3.2129 -1.9665 -1.9665 3.6089 3.6089 4.5534 4.5534 4.8384 4.8384 6.6591 6.6591 7.3769 7.3769 7.3897 7.3897 10.5285 10.5285 10.7314 10.7314 11.4743 11.4743 11.5229 11.5229 k = 0.3571 0.0942 0.0569 ( 4671 PWs) bands (ev): -19.0732 -19.0732 -18.9370 -18.9370 -8.0341 -8.0341 -5.9028 -5.9028 -5.3113 -5.3113 -4.2631 -4.2631 -3.3794 -3.3794 -3.2545 -3.2545 -3.2225 -3.2225 -1.9613 -1.9613 3.6081 3.6081 4.5521 4.5521 4.8369 4.8369 6.6755 6.6755 7.3821 7.3821 7.3959 7.3959 10.5162 10.5162 10.6565 10.6565 11.4515 11.4515 11.5031 11.5031 k = 0.3333 0.0879 0.0531 ( 4668 PWs) bands (ev): -19.0734 -19.0734 -18.9367 -18.9367 -8.0360 -8.0360 -5.8945 -5.8945 -5.3158 -5.3158 -4.2604 -4.2604 -3.3793 -3.3793 -3.2546 -3.2546 -3.2332 -3.2332 -1.9555 -1.9555 3.6071 3.6071 4.5508 4.5508 4.8353 4.8353 6.6943 6.6943 7.3879 7.3879 7.4028 7.4028 10.4796 10.4796 10.6038 10.6038 11.4272 11.4272 11.4806 11.4806 k = 0.3095 0.0816 0.0493 ( 4662 PWs) bands (ev): -19.0738 -19.0738 -18.9364 -18.9364 -8.0380 -8.0380 -5.8853 -5.8853 -5.3209 -5.3209 -4.2574 -4.2574 -3.3792 -3.3792 -3.2548 -3.2548 -3.2448 -3.2448 -1.9492 -1.9492 3.6061 3.6061 4.5493 4.5493 4.8335 4.8335 6.7151 6.7151 7.3943 7.3943 7.4104 7.4104 10.4110 10.4110 10.5828 10.5828 11.4022 11.4022 11.4569 11.4569 k = 0.2857 0.0754 0.0455 ( 4665 PWs) bands (ev): -19.0741 -19.0741 -18.9360 -18.9360 -8.0402 -8.0402 -5.8753 -5.8753 -5.3265 -5.3265 -4.2541 -4.2541 -3.3790 -3.3790 -3.2571 -3.2571 -3.2549 -3.2549 -1.9427 -1.9427 3.6050 3.6050 4.5477 4.5477 4.8317 4.8317 6.7377 6.7377 7.4012 7.4012 7.4185 7.4185 10.3286 10.3286 10.5770 10.5770 11.3770 11.3770 11.4327 11.4327 k = 0.2619 0.0691 0.0417 ( 4683 PWs) bands (ev): -19.0744 -19.0744 -18.9357 -18.9357 -8.0425 -8.0425 -5.8648 -5.8648 -5.3325 -5.3325 -4.2506 -4.2506 -3.3789 -3.3789 -3.2699 -3.2699 -3.2551 -3.2551 -1.9360 -1.9360 3.6038 3.6038 4.5461 4.5461 4.8298 4.8298 6.7616 6.7616 7.4083 7.4083 7.4269 7.4269 10.2434 10.2434 10.5764 10.5764 11.3523 11.3523 11.4090 11.4090 k = 0.2381 0.0628 0.0379 ( 4686 PWs) bands (ev): -19.0748 -19.0748 -18.9353 -18.9353 -8.0447 -8.0447 -5.8540 -5.8540 -5.3388 -5.3388 -4.2470 -4.2470 -3.3787 -3.3787 -3.2827 -3.2827 -3.2552 -3.2552 -1.9294 -1.9294 3.6027 3.6027 4.5445 4.5445 4.8278 4.8278 6.7864 6.7864 7.4156 7.4156 7.4354 7.4354 10.1598 10.1598 10.5779 10.5779 11.3285 11.3285 11.3860 11.3860 k = 0.2143 0.0565 0.0341 ( 4689 PWs) bands (ev): -19.0751 -19.0751 -18.9349 -18.9349 -8.0470 -8.0470 -5.8429 -5.8429 -5.3453 -5.3453 -4.2434 -4.2434 -3.3786 -3.3786 -3.2954 -3.2954 -3.2554 -3.2554 -1.9229 -1.9229 3.6016 3.6016 4.5429 4.5429 4.8259 4.8259 6.8115 6.8115 7.4228 7.4228 7.4439 7.4439 10.0796 10.0796 10.5805 10.5805 11.3060 11.3060 11.3643 11.3643 k = 0.1905 0.0502 0.0303 ( 4698 PWs) bands (ev): -19.0754 -19.0754 -18.9346 -18.9346 -8.0491 -8.0491 -5.8320 -5.8320 -5.3518 -5.3518 -4.2398 -4.2398 -3.3784 -3.3784 -3.3076 -3.3076 -3.2555 -3.2555 -1.9168 -1.9168 3.6005 3.6005 4.5413 4.5413 4.8241 4.8241 6.8364 6.8364 7.4298 7.4298 7.4521 7.4521 10.0043 10.0043 10.5835 10.5835 11.2851 11.2851 11.3441 11.3441 k = 0.1667 0.0440 0.0266 ( 4710 PWs) bands (ev): -19.0757 -19.0757 -18.9343 -18.9343 -8.0512 -8.0512 -5.8214 -5.8214 -5.3583 -5.3583 -4.2364 -4.2364 -3.3783 -3.3783 -3.3192 -3.3192 -3.2556 -3.2556 -1.9110 -1.9110 3.5995 3.5995 4.5399 4.5399 4.8223 4.8223 6.8604 6.8604 7.4365 7.4365 7.4599 7.4599 9.9350 9.9350 10.5867 10.5867 11.2661 11.2661 11.3258 11.3258 k = 0.1429 0.0377 0.0228 ( 4704 PWs) bands (ev): -19.0760 -19.0760 -18.9340 -18.9340 -8.0530 -8.0530 -5.8114 -5.8114 -5.3645 -5.3645 -4.2332 -4.2332 -3.3782 -3.3782 -3.3298 -3.3298 -3.2558 -3.2558 -1.9058 -1.9058 3.5985 3.5985 4.5385 4.5385 4.8208 4.8208 6.8830 6.8830 7.4427 7.4427 7.4671 7.4671 9.8726 9.8726 10.5899 10.5899 11.2492 11.2492 11.3095 11.3095 k = 0.1190 0.0314 0.0190 ( 4701 PWs) bands (ev): -19.0762 -19.0762 -18.9337 -18.9337 -8.0546 -8.0546 -5.8023 -5.8023 -5.3703 -5.3703 -4.2303 -4.2303 -3.3780 -3.3780 -3.3392 -3.3392 -3.2559 -3.2559 -1.9013 -1.9013 3.5977 3.5977 4.5374 4.5374 4.8194 4.8194 6.9035 6.9035 7.4482 7.4482 7.4735 7.4735 9.8180 9.8180 10.5929 10.5929 11.2347 11.2347 11.2955 11.2955 k = 0.0952 0.0251 0.0152 ( 4701 PWs) bands (ev): -19.0764 -19.0764 -18.9335 -18.9335 -8.0560 -8.0560 -5.7944 -5.7944 -5.3754 -5.3754 -4.2278 -4.2278 -3.3779 -3.3779 -3.3472 -3.3472 -3.2560 -3.2560 -1.8974 -1.8974 3.5970 3.5970 4.5364 4.5364 4.8182 4.8182 6.9214 6.9214 7.4529 7.4529 7.4789 7.4789 9.7722 9.7722 10.5956 10.5956 11.2226 11.2226 11.2838 11.2838 k = 0.0714 0.0188 0.0114 ( 4704 PWs) bands (ev): -19.0766 -19.0766 -18.9333 -18.9333 -8.0571 -8.0571 -5.7879 -5.7879 -5.3796 -5.3796 -4.2257 -4.2257 -3.3779 -3.3779 -3.3537 -3.3537 -3.2560 -3.2560 -1.8944 -1.8944 3.5965 3.5965 4.5356 4.5356 4.8172 4.8172 6.9359 6.9359 7.4567 7.4567 7.4833 7.4833 9.7356 9.7356 10.5978 10.5978 11.2130 11.2130 11.2746 11.2746 k = 0.0476 0.0126 0.0076 ( 4692 PWs) bands (ev): -19.0767 -19.0767 -18.9332 -18.9332 -8.0579 -8.0579 -5.7830 -5.7830 -5.3828 -5.3828 -4.2242 -4.2242 -3.3778 -3.3778 -3.3584 -3.3584 -3.2561 -3.2561 -1.8922 -1.8922 3.5961 3.5961 4.5350 4.5350 4.8165 4.8165 6.9467 6.9467 7.4595 7.4595 7.4865 7.4865 9.7091 9.7091 10.5994 10.5994 11.2062 11.2062 11.2680 11.2680 k = 0.0238 0.0063 0.0038 ( 4692 PWs) bands (ev): -19.0768 -19.0768 -18.9331 -18.9331 -8.0584 -8.0584 -5.7800 -5.7800 -5.3847 -5.3847 -4.2233 -4.2233 -3.3778 -3.3778 -3.3612 -3.3612 -3.2561 -3.2561 -1.8908 -1.8908 3.5958 3.5958 4.5347 4.5347 4.8161 4.8161 6.9533 6.9533 7.4612 7.4612 7.4885 7.4885 9.6930 9.6930 10.6004 10.6004 11.2020 11.2020 11.2640 11.2640 k = 0.0000 0.0000 0.0000 ( 4713 PWs) bands (ev): -19.0768 -19.0768 -18.9331 -18.9331 -8.0586 -8.0586 -5.7790 -5.7790 -5.3854 -5.3854 -4.2230 -4.2230 -3.3778 -3.3778 -3.3622 -3.3622 -3.2562 -3.2562 -1.8904 -1.8904 3.5957 3.5957 4.5345 4.5345 4.8160 4.8160 6.9556 6.9556 7.4618 7.4618 7.4891 7.4891 9.6876 9.6876 10.6008 10.6008 11.2006 11.2006 11.2627 11.2627 k = 0.0000 0.0000 0.0000 ( 4713 PWs) bands (ev): -19.0768 -19.0768 -18.9331 -18.9331 -8.0586 -8.0586 -5.7790 -5.7790 -5.3854 -5.3854 -4.2230 -4.2230 -3.3778 -3.3778 -3.3622 -3.3622 -3.2562 -3.2562 -1.8904 -1.8904 3.5957 3.5957 4.5345 4.5345 4.8160 4.8160 6.9556 6.9556 7.4618 7.4618 7.4891 7.4891 9.6876 9.6876 10.6008 10.6008 11.2006 11.2006 11.2627 11.2627 k = 0.0066-0.0116-0.0220 ( 4695 PWs) bands (ev): -19.0767 -19.0767 -18.9330 -18.9330 -8.0583 -8.0583 -5.7794 -5.7794 -5.3858 -5.3858 -4.2233 -4.2233 -3.3814 -3.3814 -3.3596 -3.3596 -3.2568 -3.2568 -1.8901 -1.8901 3.5961 3.5961 4.5335 4.5335 4.8148 4.8148 6.9565 6.9565 7.4610 7.4610 7.4881 7.4881 9.6929 9.6929 10.6041 10.6041 11.1965 11.1965 11.2596 11.2596 k = 0.0131-0.0232-0.0441 ( 4695 PWs) bands (ev): -19.0763 -19.0763 -18.9329 -18.9329 -8.0574 -8.0574 -5.7805 -5.7805 -5.3870 -5.3870 -4.2241 -4.2241 -3.3893 -3.3893 -3.3549 -3.3549 -3.2585 -3.2585 -1.8894 -1.8894 3.5973 3.5973 4.5305 4.5305 4.8113 4.8113 6.9592 6.9592 7.4581 7.4581 7.4858 7.4858 9.7087 9.7087 10.6141 10.6141 11.1795 11.1795 11.2567 11.2567 k = 0.0197-0.0347-0.0661 ( 4705 PWs) bands (ev): -19.0756 -19.0756 -18.9326 -18.9326 -8.0559 -8.0559 -5.7824 -5.7824 -5.3889 -5.3889 -4.2256 -4.2256 -3.3990 -3.3990 -3.3504 -3.3504 -3.2615 -3.2615 -1.8881 -1.8881 3.5991 3.5991 4.5253 4.5253 4.8055 4.8055 6.9637 6.9637 7.4519 7.4519 7.4836 7.4836 9.7346 9.7346 10.6306 10.6306 11.1451 11.1451 11.2623 11.2623 k = 0.0262-0.0463-0.0881 ( 4705 PWs) bands (ev): -19.0746 -19.0746 -18.9322 -18.9322 -8.0539 -8.0539 -5.7851 -5.7851 -5.3916 -5.3916 -4.2276 -4.2276 -3.4101 -3.4101 -3.3466 -3.3466 -3.2654 -3.2654 -1.8864 -1.8864 3.6016 3.6016 4.5179 4.5179 4.7977 4.7977 6.9701 6.9701 7.4417 7.4417 7.4829 7.4829 9.7699 9.7699 10.6534 10.6534 11.0976 11.0976 11.2765 11.2765 k = 0.0328-0.0579-0.1101 ( 4697 PWs) bands (ev): -19.0733 -19.0733 -18.9317 -18.9317 -8.0513 -8.0513 -5.7884 -5.7884 -5.3951 -5.3951 -4.2302 -4.2302 -3.4224 -3.4224 -3.3438 -3.3438 -3.2702 -3.2702 -1.8843 -1.8843 3.6047 3.6047 4.5081 4.5081 4.7880 4.7880 6.9782 6.9782 7.4283 7.4283 7.4836 7.4836 9.8138 9.8138 10.6823 10.6823 11.0423 11.0423 11.2973 11.2973 k = 0.0394-0.0695-0.1322 ( 4695 PWs) bands (ev): -19.0718 -19.0718 -18.9311 -18.9311 -8.0481 -8.0481 -5.7925 -5.7925 -5.3994 -5.3994 -4.2333 -4.2333 -3.4358 -3.4358 -3.3422 -3.3422 -3.2756 -3.2756 -1.8818 -1.8818 3.6083 3.6083 4.4958 4.4958 4.7767 4.7767 6.9880 6.9880 7.4127 7.4127 7.4856 7.4856 9.8654 9.8654 10.7167 10.7167 10.9824 10.9824 11.3240 11.3240 k = 0.0459-0.0810-0.1542 ( 4693 PWs) bands (ev): -19.0701 -19.0701 -18.9304 -18.9304 -8.0444 -8.0444 -5.7971 -5.7971 -5.4045 -5.4045 -4.2368 -4.2368 -3.4505 -3.4505 -3.3418 -3.3418 -3.2814 -3.2814 -1.8790 -1.8790 3.6123 3.6123 4.4808 4.4808 4.7640 4.7640 6.9997 6.9997 7.3960 7.3960 7.4886 7.4886 9.9236 9.9236 10.7563 10.7563 10.9204 10.9204 11.3561 11.3561 k = 0.0525-0.0926-0.1762 ( 4697 PWs) bands (ev): -19.0680 -19.0680 -18.9296 -18.9296 -8.0402 -8.0402 -5.8024 -5.8024 -5.4103 -5.4103 -4.2408 -4.2408 -3.4662 -3.4662 -3.3428 -3.3428 -3.2872 -3.2872 -1.8759 -1.8759 3.6165 3.6165 4.4630 4.4630 4.7503 4.7503 7.0130 7.0130 7.3790 7.3790 7.4925 7.4925 9.9876 9.9876 10.7997 10.7997 10.8585 10.8585 11.3936 11.3936 k = 0.0591-0.1042-0.1982 ( 4695 PWs) bands (ev): -19.0658 -19.0658 -18.9287 -18.9287 -8.0355 -8.0355 -5.8083 -5.8083 -5.4169 -5.4169 -4.2452 -4.2452 -3.4831 -3.4831 -3.3456 -3.3456 -3.2927 -3.2927 -1.8725 -1.8725 3.6209 3.6209 4.4422 4.4422 4.7358 4.7358 7.0279 7.0279 7.3625 7.3625 7.4973 7.4973 10.0562 10.0562 10.7920 10.7920 10.8521 10.8521 11.4362 11.4362 k = 0.0656-0.1158-0.2203 ( 4687 PWs) bands (ev): -19.0633 -19.0633 -18.9277 -18.9277 -8.0303 -8.0303 -5.8147 -5.8147 -5.4242 -5.4242 -4.2500 -4.2500 -3.5010 -3.5010 -3.3502 -3.3502 -3.2975 -3.2975 -1.8690 -1.8690 3.6253 3.6253 4.4183 4.4183 4.7208 4.7208 7.0444 7.0444 7.3473 7.3473 7.5030 7.5030 10.1286 10.1286 10.7315 10.7315 10.9035 10.9035 11.4834 11.4834 k = 0.0722-0.1273-0.2423 ( 4681 PWs) bands (ev): -19.0605 -19.0605 -18.9267 -18.9267 -8.0247 -8.0247 -5.8215 -5.8215 -5.4324 -5.4324 -4.2551 -4.2551 -3.5200 -3.5200 -3.3567 -3.3567 -3.3016 -3.3016 -1.8654 -1.8654 3.6295 3.6295 4.3916 4.3916 4.7054 4.7054 7.0623 7.0623 7.3337 7.3337 7.5095 7.5095 10.2038 10.2038 10.6717 10.6717 10.9589 10.9589 11.5345 11.5345 k = 0.0787-0.1389-0.2643 ( 4677 PWs) bands (ev): -19.0576 -19.0576 -18.9256 -18.9256 -8.0187 -8.0187 -5.8288 -5.8288 -5.4412 -5.4412 -4.2604 -4.2604 -3.5399 -3.5399 -3.3647 -3.3647 -3.3051 -3.3051 -1.8618 -1.8618 3.6334 3.6334 4.3621 4.3621 4.6897 4.6897 7.0816 7.0816 7.3224 7.3224 7.5171 7.5171 10.2809 10.2809 10.6141 10.6141 11.0171 11.0171 11.5878 11.5878 k = 0.0853-0.1505-0.2863 ( 4677 PWs) bands (ev): -19.0544 -19.0544 -18.9244 -18.9244 -8.0123 -8.0123 -5.8364 -5.8364 -5.4508 -5.4508 -4.2659 -4.2659 -3.5608 -3.5608 -3.3739 -3.3739 -3.3081 -3.3081 -1.8581 -1.8581 3.6370 3.6370 4.3300 4.3300 4.6739 4.6739 7.1021 7.1021 7.3135 7.3135 7.5256 7.5256 10.3593 10.3593 10.5591 10.5591 11.0774 11.0774 11.6391 11.6391 k = 0.0919-0.1621-0.3084 ( 4687 PWs) bands (ev): -19.0511 -19.0511 -18.9232 -18.9232 -8.0056 -8.0056 -5.8442 -5.8442 -5.4610 -5.4610 -4.2717 -4.2717 -3.5825 -3.5825 -3.3840 -3.3840 -3.3109 -3.3109 -1.8544 -1.8544 3.6399 3.6399 4.2957 4.2957 4.6578 4.6578 7.1235 7.1235 7.3073 7.3073 7.5351 7.5351 10.4377 10.4377 10.5076 10.5076 11.1390 11.1390 11.6788 11.6788 k = 0.0984-0.1736-0.3304 ( 4689 PWs) bands (ev): -19.0476 -19.0476 -18.9219 -18.9219 -7.9986 -7.9986 -5.8523 -5.8523 -5.4719 -5.4719 -4.2775 -4.2775 -3.6049 -3.6049 -3.3948 -3.3948 -3.3137 -3.3137 -1.8507 -1.8507 3.6422 3.6422 4.2596 4.2596 4.6414 4.6414 7.1458 7.1458 7.3041 7.3041 7.5458 7.5458 10.4573 10.4573 10.5180 10.5180 11.2010 11.2010 11.6900 11.6900 k = 0.1050-0.1852-0.3524 ( 4677 PWs) bands (ev): -19.0439 -19.0439 -18.9206 -18.9206 -7.9913 -7.9913 -5.8605 -5.8605 -5.4834 -5.4834 -4.2834 -4.2834 -3.6280 -3.6280 -3.4060 -3.4060 -3.3166 -3.3166 -1.8471 -1.8471 3.6437 3.6437 4.2222 4.2222 4.6247 4.6247 7.1686 7.1686 7.3038 7.3038 7.5576 7.5576 10.4128 10.4128 10.5953 10.5953 11.2619 11.2619 11.6663 11.6663 k = 0.1116-0.1968-0.3745 ( 4683 PWs) bands (ev): -19.0400 -19.0400 -18.9193 -18.9193 -7.9838 -7.9838 -5.8688 -5.8688 -5.4955 -5.4955 -4.2894 -4.2894 -3.6517 -3.6517 -3.4175 -3.4175 -3.3197 -3.3197 -1.8436 -1.8436 3.6442 3.6442 4.1838 4.1838 4.6077 4.6077 7.1917 7.1917 7.3065 7.3065 7.5705 7.5705 10.3715 10.3715 10.6717 10.6717 11.3177 11.3177 11.6265 11.6265 k = 0.1181-0.2084-0.3965 ( 4683 PWs) bands (ev): -19.0360 -19.0360 -18.9180 -18.9180 -7.9761 -7.9761 -5.8771 -5.8771 -5.5080 -5.5080 -4.2954 -4.2954 -3.6758 -3.6758 -3.4292 -3.4292 -3.3231 -3.3231 -1.8402 -1.8402 3.6436 3.6436 4.1451 4.1451 4.5902 4.5902 7.2147 7.2147 7.3122 7.3122 7.5846 7.5846 10.3343 10.3343 10.7462 10.7462 11.3587 11.3587 11.5942 11.5942 k = 0.1247-0.2200-0.4185 ( 4681 PWs) bands (ev): -19.0319 -19.0319 -18.9167 -18.9167 -7.9683 -7.9683 -5.8853 -5.8853 -5.5211 -5.5211 -4.3013 -4.3013 -3.7003 -3.7003 -3.4409 -3.4409 -3.3267 -3.3267 -1.8369 -1.8369 3.6419 3.6419 4.1065 4.1065 4.5722 4.5722 7.2375 7.2375 7.3208 7.3208 7.5999 7.5999 10.3011 10.3011 10.8181 10.8181 11.3666 11.3666 11.5940 11.5940 k = 0.1312-0.2315-0.4405 ( 4685 PWs) bands (ev): -19.0277 -19.0277 -18.9153 -18.9153 -7.9604 -7.9604 -5.8933 -5.8933 -5.5345 -5.5345 -4.3073 -4.3073 -3.7249 -3.7249 -3.4526 -3.4526 -3.3306 -3.3306 -1.8337 -1.8337 3.6388 3.6388 4.0684 4.0684 4.5536 4.5536 7.2598 7.2598 7.3321 7.3321 7.6163 7.6163 10.2721 10.2721 10.8868 10.8868 11.3383 11.3383 11.6318 11.6318 k = 0.1378-0.2431-0.4626 ( 4687 PWs) bands (ev): -19.0234 -19.0234 -18.9140 -18.9140 -7.9524 -7.9524 -5.9012 -5.9012 -5.5483 -5.5483 -4.3132 -4.3132 -3.7496 -3.7496 -3.4643 -3.4643 -3.3348 -3.3348 -1.8306 -1.8306 3.6342 3.6342 4.0316 4.0316 4.5345 4.5345 7.2815 7.2815 7.3459 7.3459 7.6338 7.6338 10.2475 10.2475 10.9513 10.9513 11.2933 11.2933 11.6901 11.6901 k = 0.1444-0.2547-0.4846 ( 4679 PWs) bands (ev): -19.0190 -19.0190 -18.9128 -18.9128 -7.9444 -7.9444 -5.9088 -5.9088 -5.5623 -5.5623 -4.3191 -4.3191 -3.7743 -3.7743 -3.4760 -3.4760 -3.3394 -3.3394 -1.8277 -1.8277 3.6280 3.6280 3.9964 3.9964 4.5147 4.5147 7.3026 7.3026 7.3618 7.3618 7.6523 7.6523 10.2273 10.2273 11.0091 11.0091 11.2458 11.2458 11.7568 11.7568 k = 0.1509-0.2663-0.5066 ( 4683 PWs) bands (ev): -19.0145 -19.0145 -18.9115 -18.9115 -7.9364 -7.9364 -5.9160 -5.9160 -5.5766 -5.5766 -4.3250 -4.3250 -3.7987 -3.7987 -3.4876 -3.4876 -3.3443 -3.3443 -1.8248 -1.8248 3.6200 3.6200 3.9633 3.9633 4.4943 4.4943 7.3232 7.3232 7.3791 7.3791 7.6716 7.6716 10.2116 10.2116 11.0532 11.0532 11.2077 11.2077 11.8165 11.8165 k = 0.1575-0.2778-0.5286 ( 4679 PWs) bands (ev): -19.0100 -19.0100 -18.9103 -18.9103 -7.9285 -7.9285 -5.9229 -5.9229 -5.5909 -5.5909 -4.3309 -4.3309 -3.8228 -3.8228 -3.4990 -3.4990 -3.3496 -3.3496 -1.8221 -1.8221 3.6102 3.6102 3.9329 3.9329 4.4733 4.4733 7.3436 7.3436 7.3975 7.3975 7.6917 7.6917 10.2003 10.2003 11.0640 11.0640 11.2002 11.2002 11.8071 11.8071 k = 0.1641-0.2894-0.5507 ( 4679 PWs) bands (ev): -19.0055 -19.0055 -18.9092 -18.9092 -7.9207 -7.9207 -5.9294 -5.9294 -5.6052 -5.6052 -4.3368 -4.3368 -3.8464 -3.8464 -3.5104 -3.5104 -3.3552 -3.3552 -1.8195 -1.8195 3.5984 3.5984 3.9054 3.9054 4.4517 4.4517 7.3639 7.3639 7.4164 7.4164 7.7122 7.7122 10.1935 10.1935 11.0372 11.0372 11.2282 11.2282 11.7897 11.7897 k = 0.1706-0.3010-0.5727 ( 4681 PWs) bands (ev): -19.0009 -19.0009 -18.9081 -18.9081 -7.9130 -7.9130 -5.9355 -5.9355 -5.6195 -5.6195 -4.3428 -4.3428 -3.8693 -3.8693 -3.5216 -3.5216 -3.3612 -3.3612 -1.8169 -1.8169 3.5849 3.5849 3.8812 3.8812 4.4295 4.4295 7.3841 7.3841 7.4354 7.4354 7.7329 7.7329 10.1912 10.1912 10.9969 10.9969 11.2679 11.2679 11.7718 11.7718 k = 0.1772-0.3126-0.5947 ( 4683 PWs) bands (ev): -18.9964 -18.9964 -18.9071 -18.9071 -7.9055 -7.9055 -5.9411 -5.9411 -5.6336 -5.6336 -4.3490 -4.3490 -3.8913 -3.8913 -3.5327 -3.5327 -3.3674 -3.3674 -1.8145 -1.8145 3.5698 3.5698 3.8602 3.8602 4.4066 4.4066 7.4041 7.4041 7.4544 7.4544 7.7536 7.7536 10.1934 10.1934 10.9546 10.9546 11.3079 11.3079 11.7539 11.7539 k = 0.1837-0.3241-0.6167 ( 4691 PWs) bands (ev): -18.9919 -18.9919 -18.9062 -18.9062 -7.8982 -7.8982 -5.9462 -5.9462 -5.6474 -5.6474 -4.3554 -4.3554 -3.9123 -3.9123 -3.5437 -3.5437 -3.3740 -3.3740 -1.8122 -1.8122 3.5535 3.5535 3.8424 3.8424 4.3832 4.3832 7.4240 7.4240 7.4732 7.4732 7.7740 7.7740 10.1999 10.1999 10.9134 10.9134 11.3448 11.3448 11.7365 11.7365 k = 0.1903-0.3357-0.6388 ( 4689 PWs) bands (ev): -18.9873 -18.9873 -18.9054 -18.9054 -7.8911 -7.8911 -5.9509 -5.9509 -5.6609 -5.6609 -4.3620 -4.3620 -3.9321 -3.9321 -3.5545 -3.5545 -3.3809 -3.3809 -1.8100 -1.8100 3.5364 3.5364 3.8275 3.8275 4.3593 4.3593 7.4436 7.4436 7.4917 7.4917 7.7937 7.7937 10.2109 10.2109 10.8746 10.8746 11.3776 11.3776 11.7201 11.7201 k = 0.1969-0.3473-0.6608 ( 4687 PWs) bands (ev): -18.9829 -18.9829 -18.9047 -18.9047 -7.8843 -7.8843 -5.9551 -5.9551 -5.6740 -5.6740 -4.3690 -4.3690 -3.9505 -3.9505 -3.5652 -3.5652 -3.3881 -3.3881 -1.8079 -1.8079 3.5192 3.5192 3.8153 3.8153 4.3349 4.3349 7.4627 7.4627 7.5097 7.5097 7.8127 7.8127 10.2261 10.2261 10.8385 10.8385 11.4056 11.4056 11.7048 11.7048 k = 0.2034-0.3589-0.6828 ( 4691 PWs) bands (ev): -18.9785 -18.9785 -18.9041 -18.9041 -7.8777 -7.8777 -5.9589 -5.9589 -5.6865 -5.6865 -4.3764 -4.3764 -3.9675 -3.9675 -3.5757 -3.5757 -3.3956 -3.3956 -1.8059 -1.8059 3.5023 3.5023 3.8055 3.8055 4.3099 4.3099 7.4812 7.4812 7.5274 7.5274 7.8305 7.8305 10.2455 10.2455 10.8055 10.8055 11.4289 11.4289 11.6909 11.6909 k = 0.2100-0.3704-0.7049 ( 4687 PWs) bands (ev): -18.9741 -18.9741 -18.9036 -18.9036 -7.8714 -7.8714 -5.9623 -5.9623 -5.6984 -5.6984 -4.3842 -4.3842 -3.9827 -3.9827 -3.5861 -3.5861 -3.4033 -3.4033 -1.8040 -1.8040 3.4861 3.4861 3.7976 3.7976 4.2846 4.2846 7.4992 7.4992 7.5444 7.5444 7.8469 7.8469 10.2691 10.2691 10.7757 10.7757 11.4475 11.4475 11.6787 11.6787 k = 0.2166-0.3820-0.7269 ( 4691 PWs) bands (ev): -18.9699 -18.9699 -18.9032 -18.9032 -7.8654 -7.8654 -5.9653 -5.9653 -5.7096 -5.7096 -4.3926 -4.3926 -3.9961 -3.9961 -3.5963 -3.5963 -3.4112 -3.4112 -1.8022 -1.8022 3.4712 3.4712 3.7916 3.7916 4.2589 4.2589 7.5165 7.5165 7.5607 7.5607 7.8618 7.8618 10.2967 10.2967 10.7492 10.7492 11.4616 11.4616 11.6683 11.6683 k = 0.2231-0.3936-0.7489 ( 4683 PWs) bands (ev): -18.9657 -18.9657 -18.9030 -18.9030 -7.8597 -7.8597 -5.9680 -5.9680 -5.7200 -5.7200 -4.4014 -4.4014 -4.0077 -4.0077 -3.6064 -3.6064 -3.4193 -3.4193 -1.8006 -1.8006 3.4579 3.4579 3.7871 3.7871 4.2329 4.2329 7.5331 7.5331 7.5762 7.5762 7.8749 7.8749 10.3283 10.3283 10.7259 10.7259 11.4717 11.4717 11.6599 11.6599 k = 0.2297-0.4052-0.7709 ( 4679 PWs) bands (ev): -18.9617 -18.9617 -18.9028 -18.9028 -7.8544 -7.8544 -5.9705 -5.9705 -5.7295 -5.7295 -4.4107 -4.4107 -4.0174 -4.0174 -3.6164 -3.6164 -3.4276 -3.4276 -1.7990 -1.7990 3.4463 3.4463 3.7839 3.7839 4.2066 4.2066 7.5491 7.5491 7.5907 7.5907 7.8861 7.8861 10.3637 10.3637 10.7060 10.7060 11.4781 11.4781 11.6535 11.6535 k = 0.2362-0.4168-0.7930 ( 4677 PWs) bands (ev): -18.9577 -18.9577 -18.9028 -18.9028 -7.8494 -7.8494 -5.9728 -5.9728 -5.7381 -5.7381 -4.4204 -4.4204 -4.0251 -4.0251 -3.6261 -3.6261 -3.4360 -3.4360 -1.7976 -1.7976 3.4368 3.4368 3.7819 3.7819 4.1802 4.1802 7.5645 7.5645 7.6042 7.6042 7.8952 7.8952 10.4030 10.4030 10.6893 10.6893 11.4811 11.4811 11.6493 11.6493 k = 0.2428-0.4283-0.8150 ( 4679 PWs) bands (ev): -18.9539 -18.9539 -18.9029 -18.9029 -7.8448 -7.8448 -5.9750 -5.9750 -5.7456 -5.7456 -4.4305 -4.4305 -4.0309 -4.0309 -3.6357 -3.6357 -3.4445 -3.4445 -1.7963 -1.7963 3.4294 3.4294 3.7810 3.7810 4.1537 4.1537 7.5791 7.5791 7.6166 7.6166 7.9022 7.9022 10.4458 10.4458 10.6760 10.6760 11.4811 11.4811 11.6473 11.6473 k = 0.2494-0.4399-0.8370 ( 4685 PWs) bands (ev): -18.9502 -18.9502 -18.9032 -18.9032 -7.8405 -7.8405 -5.9771 -5.9771 -5.7521 -5.7521 -4.4407 -4.4407 -4.0348 -4.0348 -3.6451 -3.6451 -3.4530 -3.4530 -1.7952 -1.7952 3.4242 3.4242 3.7811 3.7811 4.1273 4.1273 7.5929 7.5929 7.6279 7.6279 7.9070 7.9070 10.4922 10.4922 10.6659 10.6659 11.4780 11.4780 11.6476 11.6476 k = 0.2559-0.4515-0.8590 ( 4683 PWs) bands (ev): -18.9467 -18.9467 -18.9035 -18.9035 -7.8365 -7.8365 -5.9793 -5.9793 -5.7575 -5.7575 -4.4510 -4.4510 -4.0371 -4.0371 -3.6542 -3.6542 -3.4614 -3.4614 -1.7941 -1.7941 3.4212 3.4212 3.7821 3.7821 4.1009 4.1009 7.6057 7.6057 7.6382 7.6382 7.9096 7.9096 10.5421 10.5421 10.6591 10.6591 11.4716 11.4716 11.6502 11.6502 k = 0.2625-0.4631-0.8811 ( 4689 PWs) bands (ev): -18.9433 -18.9433 -18.9040 -18.9040 -7.8330 -7.8330 -5.9814 -5.9814 -5.7618 -5.7618 -4.4613 -4.4613 -4.0377 -4.0377 -3.6631 -3.6631 -3.4698 -3.4698 -1.7932 -1.7932 3.4204 3.4204 3.7838 3.7838 4.0749 4.0749 7.6170 7.6170 7.6481 7.6481 7.9100 7.9100 10.5951 10.5951 10.6556 10.6556 11.4616 11.4616 11.6551 11.6551 k = 0.2691-0.4746-0.9031 ( 4689 PWs) bands (ev): -18.9400 -18.9400 -18.9047 -18.9047 -7.8298 -7.8298 -5.9836 -5.9836 -5.7651 -5.7651 -4.4713 -4.4713 -4.0369 -4.0369 -3.6717 -3.6717 -3.4781 -3.4781 -1.7925 -1.7925 3.4216 3.4216 3.7861 3.7861 4.0493 4.0493 7.6264 7.6264 7.6578 7.6578 7.9082 7.9082 10.6489 10.6489 10.6577 10.6577 11.4471 11.4471 11.6623 11.6623 k = 0.2756-0.4862-0.9251 ( 4693 PWs) bands (ev): -18.9369 -18.9369 -18.9054 -18.9054 -7.8269 -7.8269 -5.9858 -5.9858 -5.7674 -5.7674 -4.4808 -4.4808 -4.0348 -4.0348 -3.6799 -3.6799 -3.4862 -3.4862 -1.7919 -1.7919 3.4248 3.4248 3.7891 3.7891 4.0244 4.0244 7.6335 7.6335 7.6679 7.6679 7.9044 7.9044 10.6573 10.6573 10.7114 10.7114 11.4272 11.4272 11.6719 11.6719 k = 0.2822-0.4978-0.9471 ( 4687 PWs) bands (ev): -18.9340 -18.9340 -18.9063 -18.9063 -7.8244 -7.8244 -5.9881 -5.9881 -5.7688 -5.7688 -4.4898 -4.4898 -4.0317 -4.0317 -3.6878 -3.6878 -3.4940 -3.4940 -1.7914 -1.7914 3.4297 3.4297 3.7925 3.7925 4.0004 4.0004 7.6382 7.6382 7.6784 7.6784 7.8988 7.8988 10.6634 10.6634 10.7734 10.7734 11.4006 11.4006 11.6837 11.6837 k = 0.2887-0.5094-0.9692 ( 4689 PWs) bands (ev): -18.9312 -18.9312 -18.9073 -18.9073 -7.8223 -7.8223 -5.9902 -5.9902 -5.7694 -5.7694 -4.4980 -4.4980 -4.0277 -4.0277 -3.6952 -3.6952 -3.5015 -3.5015 -1.7911 -1.7911 3.4361 3.4361 3.7961 3.7961 3.9776 3.9776 7.6407 7.6407 7.6890 7.6890 7.8915 7.8915 10.6726 10.6726 10.8382 10.8382 11.3661 11.3661 11.6978 11.6978 k = 0.2953-0.5209-0.9912 ( 4695 PWs) bands (ev): -18.9286 -18.9286 -18.9084 -18.9084 -7.8206 -7.8206 -5.9923 -5.9923 -5.7694 -5.7694 -4.5053 -4.5053 -4.0231 -4.0231 -3.7021 -3.7021 -3.5086 -3.5086 -1.7910 -1.7910 3.4435 3.4435 3.7999 3.7999 3.9565 3.9565 7.6414 7.6414 7.6992 7.6992 7.8830 7.8830 10.6848 10.6848 10.9054 10.9054 11.3226 11.3226 11.7139 11.7139 k = 0.3019-0.5325-1.0132 ( 4691 PWs) bands (ev): -18.9261 -18.9261 -18.9096 -18.9096 -7.8192 -7.8192 -5.9943 -5.9943 -5.7689 -5.7689 -4.5117 -4.5117 -4.0180 -4.0180 -3.7083 -3.7083 -3.5152 -3.5152 -1.7910 -1.7910 3.4516 3.4516 3.8036 3.8036 3.9376 3.9376 7.6407 7.6407 7.7084 7.7084 7.8737 7.8737 10.7001 10.7001 10.9747 10.9747 11.2696 11.2696 11.7321 11.7321 k = 0.3084-0.5441-1.0353 ( 4697 PWs) bands (ev): -18.9238 -18.9238 -18.9109 -18.9109 -7.8181 -7.8181 -5.9960 -5.9960 -5.7680 -5.7680 -4.5169 -4.5169 -4.0128 -4.0128 -3.7139 -3.7139 -3.5212 -3.5212 -1.7912 -1.7912 3.4597 3.4597 3.8068 3.8068 3.9217 3.9217 7.6387 7.6387 7.7161 7.7161 7.8644 7.8644 10.7184 10.7184 11.0452 11.0452 11.2071 11.2071 11.7522 11.7522 k = 0.3150-0.5557-1.0573 ( 4707 PWs) bands (ev): -18.9217 -18.9217 -18.9123 -18.9123 -7.8174 -7.8174 -5.9975 -5.9975 -5.7668 -5.7668 -4.5209 -4.5209 -4.0077 -4.0077 -3.7186 -3.7186 -3.5266 -3.5266 -1.7915 -1.7915 3.4673 3.4673 3.8090 3.8090 3.9096 3.9096 7.6359 7.6359 7.7212 7.7212 7.8561 7.8561 10.7395 10.7395 11.1058 11.1058 11.1465 11.1465 11.7743 11.7743 k = 0.3216-0.5672-1.0793 ( 4703 PWs) bands (ev): -18.9197 -18.9197 -18.9137 -18.9137 -7.8171 -7.8171 -5.9986 -5.9986 -5.7656 -5.7656 -4.5236 -4.5236 -4.0029 -4.0029 -3.7225 -3.7225 -3.5313 -3.5313 -1.7920 -1.7920 3.4737 3.4737 3.8100 3.8100 3.9023 3.9023 7.6323 7.6323 7.7228 7.7228 7.8499 7.8499 10.7632 10.7632 11.0471 11.0471 11.1976 11.1976 11.7983 11.7983 k = 0.3281-0.5788-1.1013 ( 4693 PWs) bands (ev): -18.9179 -18.9179 -18.9153 -18.9153 -7.8170 -7.8170 -5.9994 -5.9994 -5.7643 -5.7643 -4.5249 -4.5249 -3.9986 -3.9986 -3.7254 -3.7254 -3.5351 -3.5351 -1.7926 -1.7926 3.4780 3.4780 3.8098 3.8098 3.9001 3.9001 7.6283 7.6283 7.7198 7.7198 7.8471 7.8471 10.7888 10.7888 10.9597 10.9597 11.2710 11.2710 11.8244 11.8244 k = 0.3347-0.5904-1.1234 ( 4697 PWs) bands (ev): -18.9169 -18.9169 -18.9162 -18.9162 -7.8173 -7.8173 -5.9997 -5.9997 -5.7632 -5.7632 -4.5249 -4.5249 -3.9952 -3.9952 -3.7273 -3.7273 -3.5379 -3.5379 -1.7935 -1.7935 3.4798 3.4798 3.8089 3.8089 3.9029 3.9029 7.6241 7.6241 7.7120 7.7120 7.8479 7.8479 10.8099 10.8099 10.8723 10.8723 11.3447 11.3447 11.8531 11.8531 k = 0.3412-0.6020-1.1454 ( 4697 PWs) bands (ev): -18.9186 -18.9186 -18.9147 -18.9147 -7.8179 -7.8179 -5.9997 -5.9997 -5.7624 -5.7624 -4.5234 -4.5234 -3.9926 -3.9926 -3.7283 -3.7283 -3.5397 -3.5397 -1.7945 -1.7945 3.4785 3.4785 3.8082 3.8082 3.9103 3.9103 7.6196 7.6196 7.7003 7.7003 7.8520 7.8520 10.7525 10.7525 10.8608 10.8608 11.4171 11.4171 11.8851 11.8851 k = 0.6588-0.4701-1.0657 ( 4697 PWs) bands (ev): -18.9186 -18.9186 -18.9147 -18.9147 -7.8179 -7.8179 -5.9997 -5.9997 -5.7624 -5.7624 -4.5234 -4.5234 -3.9926 -3.9926 -3.7283 -3.7283 -3.5397 -3.5397 -1.7945 -1.7945 3.4785 3.4785 3.8082 3.8082 3.9103 3.9103 7.6196 7.6196 7.7003 7.7003 7.8520 7.8520 10.7525 10.7525 10.8608 10.8608 11.4171 11.4171 11.8851 11.8851 k = 0.6524-0.4460-1.0657 ( 4693 PWs) bands (ev): -18.9202 -18.9202 -18.9134 -18.9134 -7.8187 -7.8187 -5.9992 -5.9992 -5.7618 -5.7618 -4.5207 -4.5207 -3.9911 -3.9911 -3.7283 -3.7283 -3.5403 -3.5403 -1.7957 -1.7957 3.4741 3.4741 3.8081 3.8081 3.9211 3.9211 7.6152 7.6152 7.6862 7.6862 7.8583 7.8583 10.6545 10.6545 10.8909 10.8909 11.4843 11.4843 11.9202 11.9202 k = 0.6461-0.4220-1.0657 ( 4693 PWs) bands (ev): -18.9219 -18.9219 -18.9122 -18.9122 -7.8198 -7.8198 -5.9982 -5.9982 -5.7617 -5.7617 -4.5167 -4.5167 -3.9907 -3.9907 -3.7275 -3.7275 -3.5397 -3.5397 -1.7970 -1.7970 3.4669 3.4669 3.8087 3.8087 3.9352 3.9352 7.6105 7.6105 7.6707 7.6707 7.8661 7.8661 10.5518 10.5518 10.9254 10.9254 11.5468 11.5468 11.9607 11.9607 k = 0.6397-0.3979-1.0657 ( 4691 PWs) bands (ev): -18.9236 -18.9236 -18.9111 -18.9111 -7.8211 -7.8211 -5.9968 -5.9968 -5.7620 -5.7620 -4.5115 -4.5115 -3.9912 -3.9912 -3.7261 -3.7261 -3.5379 -3.5379 -1.7986 -1.7986 3.4571 3.4571 3.8097 3.8097 3.9522 3.9522 7.6048 7.6048 7.6555 7.6555 7.8749 7.8749 10.4474 10.4474 10.9622 10.9622 11.6030 11.6030 12.0081 12.0081 k = 0.6334-0.3738-1.0657 ( 4689 PWs) bands (ev): -18.9253 -18.9253 -18.9101 -18.9101 -7.8226 -7.8226 -5.9950 -5.9950 -5.7627 -5.7627 -4.5050 -4.5050 -3.9928 -3.9928 -3.7243 -3.7243 -3.5348 -3.5348 -1.8003 -1.8003 3.4452 3.4452 3.8110 3.8110 3.9718 3.9718 7.5966 7.5966 7.6427 7.6427 7.8841 7.8841 10.3426 10.3426 11.0006 11.0006 11.6516 11.6516 12.0634 12.0634 k = 0.6270-0.3497-1.0657 ( 4691 PWs) bands (ev): -18.9270 -18.9270 -18.9092 -18.9092 -7.8243 -7.8243 -5.9927 -5.9927 -5.7640 -5.7640 -4.4975 -4.4975 -3.9953 -3.9953 -3.7221 -3.7221 -3.5303 -3.5303 -1.8022 -1.8022 3.4316 3.4316 3.8121 3.8121 3.9936 3.9936 7.5845 7.5845 7.6344 7.6344 7.8936 7.8936 10.2382 10.2382 11.0403 11.0403 11.6923 11.6923 12.1266 12.1266 k = 0.6207-0.3256-1.0657 ( 4687 PWs) bands (ev): -18.9288 -18.9288 -18.9084 -18.9084 -7.8261 -7.8261 -5.9899 -5.9899 -5.7657 -5.7657 -4.4890 -4.4890 -3.9985 -3.9985 -3.7198 -3.7198 -3.5246 -3.5246 -1.8043 -1.8043 3.4168 3.4168 3.8129 3.8129 4.0174 4.0174 7.5687 7.5687 7.6307 7.6307 7.9033 7.9033 10.1351 10.1351 11.0809 11.0809 11.7257 11.7257 12.1972 12.1972 k = 0.6143-0.3016-1.0657 ( 4697 PWs) bands (ev): -18.9305 -18.9305 -18.9078 -18.9078 -7.8281 -7.8281 -5.9868 -5.9868 -5.7679 -5.7679 -4.4795 -4.4795 -4.0024 -4.0024 -3.7175 -3.7175 -3.5177 -3.5177 -1.8065 -1.8065 3.4012 3.4012 3.8132 3.8132 4.0425 4.0425 7.5507 7.5507 7.6305 7.6305 7.9128 7.9128 10.0338 10.0338 11.1218 11.1218 11.7532 11.7532 12.2735 12.2735 k = 0.6080-0.2775-1.0657 ( 4699 PWs) bands (ev): -18.9321 -18.9321 -18.9072 -18.9072 -7.8302 -7.8302 -5.9832 -5.9832 -5.7707 -5.7707 -4.4693 -4.4693 -4.0069 -4.0069 -3.7152 -3.7152 -3.5097 -3.5097 -1.8089 -1.8089 3.3851 3.3851 3.8129 3.8129 4.0687 4.0687 7.5318 7.5318 7.6327 7.6327 7.9222 7.9222 9.9348 9.9348 11.1625 11.1625 11.7761 11.7761 12.3542 12.3542 k = 0.6016-0.2534-1.0657 ( 4697 PWs) bands (ev): -18.9338 -18.9338 -18.9067 -18.9067 -7.8324 -7.8324 -5.9793 -5.9793 -5.7739 -5.7739 -4.4584 -4.4584 -4.0118 -4.0118 -3.7131 -3.7131 -3.5008 -3.5008 -1.8115 -1.8115 3.3688 3.3688 3.8120 3.8120 4.0955 4.0955 7.5127 7.5127 7.6370 7.6370 7.9313 7.9313 9.8388 9.8388 11.2025 11.2025 11.7959 11.7959 12.4376 12.4376 k = 0.5953-0.2293-1.0657 ( 4699 PWs) bands (ev): -18.9353 -18.9353 -18.9062 -18.9062 -7.8346 -7.8346 -5.9750 -5.9750 -5.7775 -5.7775 -4.4471 -4.4471 -4.0169 -4.0169 -3.7111 -3.7111 -3.4912 -3.4912 -1.8142 -1.8142 3.3527 3.3527 3.8106 3.8106 4.1226 4.1226 7.4939 7.4939 7.6430 7.6430 7.9402 7.9402 9.7461 9.7461 11.2412 11.2412 11.8138 11.8138 12.5222 12.5222 k = 0.5889-0.2052-1.0657 ( 4689 PWs) bands (ev): -18.9369 -18.9369 -18.9059 -18.9059 -7.8369 -7.8369 -5.9704 -5.9704 -5.7816 -5.7816 -4.4354 -4.4354 -4.0223 -4.0223 -3.7093 -3.7093 -3.4810 -3.4810 -1.8170 -1.8170 3.3367 3.3367 3.8086 3.8086 4.1495 4.1495 7.4756 7.4756 7.6504 7.6504 7.9487 7.9487 9.6571 9.6571 11.2778 11.2778 11.8305 11.8305 12.6048 12.6048 k = 0.5826-0.1812-1.0657 ( 4686 PWs) bands (ev): -18.9384 -18.9384 -18.9056 -18.9056 -7.8391 -7.8391 -5.9655 -5.9655 -5.7861 -5.7861 -4.4235 -4.4235 -4.0278 -4.0278 -3.7076 -3.7076 -3.4705 -3.4705 -1.8198 -1.8198 3.3212 3.3212 3.8062 3.8062 4.1761 4.1761 7.4580 7.4580 7.6592 7.6592 7.9568 7.9568 9.5723 9.5723 11.3115 11.3115 11.8469 11.8469 12.6329 12.6329 k = 0.5762-0.1571-1.0657 ( 4682 PWs) bands (ev): -18.9398 -18.9398 -18.9053 -18.9053 -7.8413 -7.8413 -5.9603 -5.9603 -5.7910 -5.7910 -4.4115 -4.4115 -4.0333 -4.0333 -3.7060 -3.7060 -3.4600 -3.4600 -1.8227 -1.8227 3.3063 3.3063 3.8035 3.8035 4.2019 4.2019 7.4413 7.4413 7.6691 7.6691 7.9645 7.9645 9.4920 9.4920 11.3417 11.3417 11.8634 11.8634 12.6142 12.6142 k = 0.5699-0.1330-1.0657 ( 4680 PWs) bands (ev): -18.9411 -18.9411 -18.9051 -18.9051 -7.8435 -7.8435 -5.9549 -5.9549 -5.7961 -5.7961 -4.3998 -4.3998 -4.0387 -4.0387 -3.7045 -3.7045 -3.4495 -3.4495 -1.8256 -1.8256 3.2922 3.2922 3.8004 3.8004 4.2267 4.2267 7.4256 7.4256 7.6800 7.6800 7.9717 7.9717 9.4164 9.4164 11.3676 11.3676 11.8804 11.8804 12.5965 12.5965 k = 0.5635-0.1089-1.0657 ( 4682 PWs) bands (ev): -18.9423 -18.9423 -18.9049 -18.9049 -7.8455 -7.8455 -5.9493 -5.9493 -5.8015 -5.8015 -4.3883 -4.3883 -4.0440 -4.0440 -3.7031 -3.7031 -3.4393 -3.4393 -1.8285 -1.8285 3.2788 3.2788 3.7971 3.7971 4.2503 4.2503 7.4111 7.4111 7.6914 7.6914 7.9785 7.9785 9.3460 9.3460 11.3887 11.3887 11.8979 11.8979 12.5825 12.5825 k = 0.5572-0.0848-1.0657 ( 4688 PWs) bands (ev): -18.9434 -18.9434 -18.9048 -18.9048 -7.8475 -7.8475 -5.9436 -5.9436 -5.8072 -5.8072 -4.3772 -4.3772 -4.0490 -4.0490 -3.7019 -3.7019 -3.4296 -3.4296 -1.8313 -1.8313 3.2664 3.2664 3.7938 3.7938 4.2723 4.2723 7.3977 7.3977 7.7033 7.7033 7.9847 7.9847 9.2811 9.2811 11.4047 11.4047 11.9160 11.9160 12.5733 12.5733 k = 0.5508-0.0608-1.0657 ( 4690 PWs) bands (ev): -18.9445 -18.9445 -18.9047 -18.9047 -7.8493 -7.8493 -5.9378 -5.9378 -5.8129 -5.8129 -4.3668 -4.3668 -4.0538 -4.0538 -3.7007 -3.7007 -3.4204 -3.4204 -1.8339 -1.8339 3.2551 3.2551 3.7905 3.7905 4.2927 4.2927 7.3856 7.3856 7.7153 7.7153 7.9904 7.9904 9.2219 9.2219 11.4157 11.4157 11.9346 11.9346 12.5694 12.5694 k = 0.5445-0.0367-1.0657 ( 4692 PWs) bands (ev): -18.9454 -18.9454 -18.9046 -18.9046 -7.8509 -7.8509 -5.9319 -5.9319 -5.8188 -5.8188 -4.3572 -4.3572 -4.0583 -4.0583 -3.6996 -3.6996 -3.4120 -3.4120 -1.8364 -1.8364 3.2449 3.2449 3.7873 3.7873 4.3111 4.3111 7.3748 7.3748 7.7270 7.7270 7.9956 7.9956 9.1687 9.1687 11.4221 11.4221 11.9532 11.9532 12.5706 12.5706 k = 0.5381-0.0126-1.0657 ( 4692 PWs) bands (ev): -18.9462 -18.9462 -18.9046 -18.9046 -7.8524 -7.8524 -5.9261 -5.9261 -5.8246 -5.8246 -4.3484 -4.3484 -4.0623 -4.0623 -3.6985 -3.6985 -3.4045 -3.4045 -1.8387 -1.8387 3.2359 3.2359 3.7843 3.7843 4.3275 4.3275 7.3654 7.3654 7.7381 7.7381 8.0001 8.0001 9.1219 9.1219 11.4246 11.4246 11.9715 11.9715 12.5761 12.5761 k = 0.5318 0.0115-1.0657 ( 4698 PWs) bands (ev): -18.9469 -18.9469 -18.9045 -18.9045 -7.8537 -7.8537 -5.9204 -5.9204 -5.8303 -5.8303 -4.3408 -4.3408 -4.0658 -4.0658 -3.6977 -3.6977 -3.3979 -3.3979 -1.8407 -1.8407 3.2281 3.2281 3.7816 3.7816 4.3416 4.3416 7.3574 7.3574 7.7483 7.7483 8.0041 8.0041 9.0817 9.0817 11.4242 11.4242 11.9888 11.9888 12.5848 12.5848 k = 0.5254 0.0355-1.0657 ( 4702 PWs) bands (ev): -18.9475 -18.9475 -18.9045 -18.9045 -7.8547 -7.8547 -5.9150 -5.9150 -5.8357 -5.8357 -4.3343 -4.3343 -4.0688 -4.0688 -3.6969 -3.6969 -3.3925 -3.3925 -1.8423 -1.8423 3.2217 3.2217 3.7793 3.7793 4.3534 4.3534 7.3508 7.3508 7.7571 7.7571 8.0074 8.0074 9.0484 9.0484 11.4220 11.4220 12.0045 12.0045 12.5951 12.5951 k = 0.5191 0.0596-1.0657 ( 4714 PWs) bands (ev): -18.9479 -18.9479 -18.9045 -18.9045 -7.8556 -7.8556 -5.9102 -5.9102 -5.8405 -5.8405 -4.3291 -4.3291 -4.0713 -4.0713 -3.6963 -3.6963 -3.3881 -3.3881 -1.8437 -1.8437 3.2167 3.2167 3.7774 3.7774 4.3626 4.3626 7.3456 7.3456 7.7644 7.7644 8.0100 8.0100 9.0222 9.0222 11.4191 11.4191 12.0178 12.0178 12.6055 12.6055 k = 0.5127 0.0837-1.0657 ( 4710 PWs) bands (ev): -18.9483 -18.9483 -18.9044 -18.9044 -7.8562 -7.8562 -5.9062 -5.9062 -5.8445 -5.8445 -4.3253 -4.3253 -4.0730 -4.0730 -3.6958 -3.6958 -3.3850 -3.3850 -1.8447 -1.8447 3.2130 3.2130 3.7760 3.7760 4.3693 4.3693 7.3419 7.3419 7.7698 7.7698 8.0118 8.0118 9.0034 9.0034 11.4162 11.4162 12.0279 12.0279 12.6143 12.6143 k = 0.5064 0.1078-1.0657 ( 4710 PWs) bands (ev): -18.9485 -18.9485 -18.9044 -18.9044 -7.8565 -7.8565 -5.9036 -5.9036 -5.8472 -5.8472 -4.3231 -4.3231 -4.0741 -4.0741 -3.6956 -3.6956 -3.3831 -3.3831 -1.8453 -1.8453 3.2108 3.2108 3.7752 3.7752 4.3733 4.3733 7.3397 7.3397 7.7731 7.7731 8.0130 8.0130 8.9920 8.9920 11.4142 11.4142 12.0342 12.0342 12.6202 12.6202 k = 0.5000 0.1319-1.0657 ( 4712 PWs) bands (ev): -18.9485 -18.9485 -18.9044 -18.9044 -7.8567 -7.8567 -5.9026 -5.9026 -5.8481 -5.8481 -4.3223 -4.3223 -4.0745 -4.0745 -3.6955 -3.6955 -3.3825 -3.3825 -1.8455 -1.8455 3.2101 3.2101 3.7749 3.7749 4.3747 4.3747 7.3390 7.3390 7.7743 7.7743 8.0134 8.0134 8.9882 8.9882 11.4135 11.4135 12.0364 12.0364 12.6222 12.6222 k = 0.5000 0.1319-1.0657 ( 4712 PWs) bands (ev): -18.9485 -18.9485 -18.9044 -18.9044 -7.8567 -7.8567 -5.9026 -5.9026 -5.8481 -5.8481 -4.3223 -4.3223 -4.0745 -4.0745 -3.6955 -3.6955 -3.3825 -3.3825 -1.8455 -1.8455 3.2101 3.2101 3.7749 3.7749 4.3747 4.3747 7.3390 7.3390 7.7743 7.7743 8.0134 8.0134 8.9882 8.9882 11.4135 11.4135 12.0364 12.0364 12.6222 12.6222 k = 0.5198 0.1371-1.0558 ( 4710 PWs) bands (ev): -18.9485 -18.9485 -18.9044 -18.9044 -7.8566 -7.8566 -5.9038 -5.9038 -5.8471 -5.8471 -4.3226 -4.3226 -4.0739 -4.0739 -3.6952 -3.6952 -3.3827 -3.3827 -1.8459 -1.8459 3.2109 3.2109 3.7752 3.7752 4.3749 4.3749 7.3378 7.3378 7.7738 7.7738 8.0124 8.0124 8.9897 8.9897 11.4139 11.4139 12.0317 12.0317 12.6247 12.6247 k = 0.5397 0.1423-1.0458 ( 4712 PWs) bands (ev): -18.9486 -18.9486 -18.9045 -18.9045 -7.8565 -7.8565 -5.9070 -5.9070 -5.8441 -5.8441 -4.3235 -4.3235 -4.0720 -4.0720 -3.6943 -3.6943 -3.3835 -3.3835 -1.8470 -1.8470 3.2131 3.2131 3.7760 3.7760 4.3756 4.3756 7.3345 7.3345 7.7725 7.7725 8.0097 8.0097 8.9942 8.9942 11.4150 11.4150 12.0181 12.0181 12.6316 12.6316 k = 0.5595 0.1476-1.0358 ( 4707 PWs) bands (ev): -18.9486 -18.9486 -18.9045 -18.9045 -7.8564 -7.8564 -5.9117 -5.9117 -5.8397 -5.8397 -4.3251 -4.3251 -4.0690 -4.0690 -3.6929 -3.6929 -3.3848 -3.3848 -1.8489 -1.8489 3.2167 3.2167 3.7773 3.7773 4.3766 4.3766 7.3290 7.3290 7.7703 7.7703 8.0053 8.0053 9.0016 9.0016 11.4166 11.4166 11.9964 11.9964 12.6414 12.6414 k = 0.5794 0.1528-1.0259 ( 4697 PWs) bands (ev): -18.9487 -18.9487 -18.9045 -18.9045 -7.8562 -7.8562 -5.9174 -5.9174 -5.8345 -5.8345 -4.3271 -4.3271 -4.0649 -4.0649 -3.6909 -3.6909 -3.3865 -3.3865 -1.8514 -1.8514 3.2218 3.2218 3.7792 3.7792 4.3781 4.3781 7.3215 7.3215 7.7674 7.7674 7.9992 7.9992 9.0119 9.0119 11.4185 11.4185 11.9681 11.9681 12.6521 12.6521 k = 0.5992 0.1580-1.0159 ( 4690 PWs) bands (ev): -18.9488 -18.9488 -18.9046 -18.9046 -7.8559 -7.8559 -5.9236 -5.9236 -5.8289 -5.8289 -4.3296 -4.3296 -4.0599 -4.0599 -3.6884 -3.6884 -3.3887 -3.3887 -1.8546 -1.8546 3.2280 3.2280 3.7815 3.7815 4.3800 4.3800 7.3120 7.3120 7.7636 7.7636 7.9918 7.9918 9.0251 9.0251 11.4203 11.4203 11.9344 11.9344 12.6612 12.6612 k = 0.6191 0.1633-1.0060 ( 4690 PWs) bands (ev): -18.9489 -18.9489 -18.9046 -18.9046 -7.8556 -7.8556 -5.9302 -5.9302 -5.8230 -5.8230 -4.3324 -4.3324 -4.0541 -4.0541 -3.6853 -3.6853 -3.3913 -3.3913 -1.8584 -1.8584 3.2355 3.2355 3.7842 3.7842 4.3822 4.3822 7.3008 7.3008 7.7591 7.7591 7.9832 7.9832 9.0410 9.0410 11.4214 11.4214 11.8968 11.8968 12.6666 12.6666 k = 0.6389 0.1685-0.9960 ( 4685 PWs) bands (ev): -18.9490 -18.9490 -18.9047 -18.9047 -7.8552 -7.8552 -5.9369 -5.9369 -5.8172 -5.8172 -4.3355 -4.3355 -4.0476 -4.0476 -3.6817 -3.6817 -3.3943 -3.3943 -1.8626 -1.8626 3.2440 3.2440 3.7872 3.7872 4.3848 4.3848 7.2881 7.2881 7.7540 7.7540 7.9736 7.9736 9.0595 9.0595 11.4212 11.4212 11.8568 11.8568 12.6665 12.6665 k = 0.6588 0.1737-0.9861 ( 4686 PWs) bands (ev): -18.9491 -18.9491 -18.9047 -18.9047 -7.8548 -7.8548 -5.9436 -5.9436 -5.8114 -5.8114 -4.3388 -4.3388 -4.0406 -4.0406 -3.6777 -3.6777 -3.3975 -3.3975 -1.8673 -1.8673 3.2533 3.2533 3.7906 3.7906 4.3876 4.3876 7.2740 7.2740 7.7484 7.7484 7.9633 7.9633 9.0806 9.0806 11.4188 11.4188 11.8157 11.8157 12.6601 12.6601 k = 0.6588 0.1737-0.9861 ( 4686 PWs) bands (ev): -18.9491 -18.9491 -18.9047 -18.9047 -7.8548 -7.8548 -5.9436 -5.9436 -5.8114 -5.8114 -4.3388 -4.3388 -4.0406 -4.0406 -3.6777 -3.6777 -3.3975 -3.3975 -1.8673 -1.8673 3.2533 3.2533 3.7906 3.7906 4.3876 4.3876 7.2740 7.2740 7.7484 7.7484 7.9633 7.9633 9.0806 9.0806 11.4188 11.4188 11.8157 11.8157 12.6601 12.6601 k = 0.6550 0.1727-0.9607 ( 4684 PWs) bands (ev): -18.9502 -18.9502 -18.9047 -18.9047 -7.8562 -7.8562 -5.9432 -5.9432 -5.8069 -5.8069 -4.3386 -4.3386 -4.0344 -4.0344 -3.6787 -3.6787 -3.3976 -3.3976 -1.8669 -1.8669 3.2634 3.2634 3.7909 3.7909 4.3890 4.3890 7.2794 7.2794 7.7493 7.7493 7.9524 7.9524 9.0758 9.0758 11.4127 11.4127 11.8311 11.8311 12.6516 12.6516 k = 0.6512 0.1717-0.9353 ( 4687 PWs) bands (ev): -18.9517 -18.9517 -18.9047 -18.9047 -7.8581 -7.8581 -5.9432 -5.9432 -5.8008 -5.8008 -4.3385 -4.3385 -4.0265 -4.0265 -3.6792 -3.6792 -3.3972 -3.3972 -1.8662 -1.8662 3.2760 3.2760 3.7912 3.7912 4.3912 4.3912 7.2845 7.2845 7.7494 7.7494 7.9401 7.9401 9.0746 9.0746 11.3980 11.3980 11.8531 11.8531 12.6376 12.6376 k = 0.6474 0.1707-0.9099 ( 4681 PWs) bands (ev): -18.9535 -18.9535 -18.9046 -18.9046 -7.8603 -7.8603 -5.9434 -5.9434 -5.7931 -5.7931 -4.3385 -4.3385 -4.0172 -4.0172 -3.6790 -3.6790 -3.3963 -3.3963 -1.8651 -1.8651 3.2911 3.2911 3.7915 3.7915 4.3941 4.3941 7.2891 7.2891 7.7486 7.7486 7.9267 7.9267 9.0770 9.0770 11.3762 11.3762 11.8798 11.8798 12.6183 12.6183 k = 0.6436 0.1697-0.8846 ( 4698 PWs) bands (ev): -18.9557 -18.9557 -18.9046 -18.9046 -7.8629 -7.8629 -5.9437 -5.9437 -5.7841 -5.7841 -4.3385 -4.3385 -4.0064 -4.0064 -3.6782 -3.6782 -3.3950 -3.3950 -1.8637 -1.8637 3.3084 3.3084 3.7918 3.7918 4.3978 4.3978 7.2933 7.2933 7.7469 7.7469 7.9124 7.9124 9.0830 9.0830 11.3491 11.3491 11.9095 11.9095 12.5941 12.5941 k = 0.6399 0.1687-0.8592 ( 4694 PWs) bands (ev): -18.9583 -18.9583 -18.9047 -18.9047 -7.8659 -7.8659 -5.9438 -5.9438 -5.7739 -5.7739 -4.3386 -4.3386 -3.9942 -3.9942 -3.6767 -3.6767 -3.3931 -3.3931 -1.8620 -1.8620 3.3278 3.3278 3.7920 3.7920 4.4023 4.4023 7.2971 7.2971 7.7443 7.7443 7.8974 7.8974 9.0928 9.0928 11.3181 11.3181 11.9402 11.9402 12.5657 12.5657 k = 0.6361 0.1677-0.8338 ( 4693 PWs) bands (ev): -18.9611 -18.9611 -18.9048 -18.9048 -7.8692 -7.8692 -5.9437 -5.9437 -5.7627 -5.7627 -4.3387 -4.3387 -3.9808 -3.9808 -3.6746 -3.6746 -3.3906 -3.3906 -1.8600 -1.8600 3.3491 3.3491 3.7924 3.7924 4.4075 4.4075 7.3003 7.3003 7.7406 7.7406 7.8817 7.8817 9.1061 9.1061 11.2847 11.2847 11.9705 11.9705 12.5337 12.5337 k = 0.6323 0.1668-0.8084 ( 4693 PWs) bands (ev): -18.9642 -18.9642 -18.9050 -18.9050 -7.8729 -7.8729 -5.9435 -5.9435 -5.7506 -5.7506 -4.3387 -4.3387 -3.9663 -3.9663 -3.6718 -3.6718 -3.3876 -3.3876 -1.8576 -1.8576 3.3721 3.3721 3.7928 3.7928 4.4135 4.4135 7.3031 7.3031 7.7360 7.7360 7.8656 7.8656 9.1232 9.1232 11.2497 11.2497 11.9991 11.9991 12.4988 12.4988 k = 0.6285 0.1658-0.7831 ( 4687 PWs) bands (ev): -18.9675 -18.9675 -18.9053 -18.9053 -7.8769 -7.8769 -5.9429 -5.9429 -5.7376 -5.7376 -4.3386 -4.3386 -3.9507 -3.9507 -3.6683 -3.6683 -3.3841 -3.3841 -1.8551 -1.8551 3.3965 3.3965 3.7935 3.7935 4.4202 4.4202 7.3053 7.3053 7.7302 7.7302 7.8490 7.8490 9.1439 9.1439 11.2142 11.2142 12.0247 12.0247 12.4617 12.4617 k = 0.6247 0.1648-0.7577 ( 4689 PWs) bands (ev): -18.9710 -18.9710 -18.9056 -18.9056 -7.8812 -7.8812 -5.9421 -5.9421 -5.7240 -5.7240 -4.3384 -4.3384 -3.9341 -3.9341 -3.6641 -3.6641 -3.3801 -3.3801 -1.8523 -1.8523 3.4219 3.4219 3.7947 3.7947 4.4276 4.4276 7.3070 7.3070 7.7234 7.7234 7.8320 7.8320 9.1683 9.1683 11.1788 11.1788 12.0460 12.0460 12.4229 12.4229 k = 0.6210 0.1638-0.7323 ( 4685 PWs) bands (ev): -18.9746 -18.9746 -18.9061 -18.9061 -7.8858 -7.8858 -5.9410 -5.9410 -5.7097 -5.7097 -4.3381 -4.3381 -3.9166 -3.9166 -3.6591 -3.6591 -3.3755 -3.3755 -1.8494 -1.8494 3.4480 3.4480 3.7966 3.7966 4.4356 4.4356 7.3081 7.3081 7.7153 7.7153 7.8148 7.8148 9.1962 9.1962 11.1443 11.1443 12.0615 12.0615 12.3828 12.3828 k = 0.6172 0.1628-0.7069 ( 4681 PWs) bands (ev): -18.9785 -18.9785 -18.9067 -18.9067 -7.8907 -7.8907 -5.9398 -5.9398 -5.6948 -5.6948 -4.3376 -4.3376 -3.8982 -3.8982 -3.6533 -3.6533 -3.3705 -3.3705 -1.8465 -1.8465 3.4742 3.4742 3.7996 3.7996 4.4444 4.4444 7.3083 7.3083 7.7059 7.7059 7.7974 7.7974 9.2277 9.2277 11.1113 11.1113 12.0697 12.0697 12.3414 12.3414 k = 0.6134 0.1618-0.6816 ( 4686 PWs) bands (ev): -18.9824 -18.9824 -18.9074 -18.9074 -7.8958 -7.8958 -5.9383 -5.9383 -5.6794 -5.6794 -4.3369 -4.3369 -3.8791 -3.8791 -3.6468 -3.6468 -3.3650 -3.3650 -1.8436 -1.8436 3.4999 3.4999 3.8044 3.8044 4.4537 4.4537 7.3076 7.3076 7.6953 7.6953 7.7799 7.7799 9.2625 9.2625 11.0805 11.0805 12.0689 12.0689 12.2987 12.2987 k = 0.6096 0.1608-0.6562 ( 4688 PWs) bands (ev): -18.9865 -18.9865 -18.9082 -18.9082 -7.9011 -7.9011 -5.9367 -5.9367 -5.6635 -5.6635 -4.3360 -4.3360 -3.8593 -3.8593 -3.6394 -3.6394 -3.3591 -3.3591 -1.8407 -1.8407 3.5242 3.5242 3.8116 3.8116 4.4637 4.4637 7.3057 7.3057 7.6834 7.6834 7.7624 7.7624 9.3008 9.3008 11.0523 11.0523 12.0575 12.0575 12.2547 12.2547 k = 0.6058 0.1598-0.6308 ( 4684 PWs) bands (ev): -18.9907 -18.9907 -18.9091 -18.9091 -7.9067 -7.9067 -5.9350 -5.9350 -5.6471 -5.6471 -4.3349 -4.3349 -3.8389 -3.8389 -3.6313 -3.6313 -3.3528 -3.3528 -1.8381 -1.8381 3.5463 3.5463 3.8219 3.8219 4.4742 4.4742 7.3024 7.3024 7.6703 7.6703 7.7450 7.7450 9.3422 9.3422 11.0272 11.0272 12.0347 12.0347 12.2096 12.2096 k = 0.6021 0.1588-0.6054 ( 4677 PWs) bands (ev): -18.9949 -18.9949 -18.9101 -18.9101 -7.9124 -7.9124 -5.9332 -5.9332 -5.6304 -5.6304 -4.3337 -4.3337 -3.8178 -3.8178 -3.6224 -3.6224 -3.3462 -3.3462 -1.8357 -1.8357 3.5654 3.5654 3.8362 3.8362 4.4853 4.4853 7.2972 7.2972 7.6561 7.6561 7.7279 7.7279 9.3867 9.3867 11.0058 11.0058 12.0004 12.0004 12.1646 12.1646 k = 0.5983 0.1578-0.5801 ( 4681 PWs) bands (ev): -18.9992 -18.9992 -18.9112 -18.9112 -7.9183 -7.9183 -5.9315 -5.9315 -5.6133 -5.6133 -4.3321 -4.3321 -3.7962 -3.7962 -3.6127 -3.6127 -3.3392 -3.3392 -1.8338 -1.8338 3.5809 3.5809 3.8550 3.8550 4.4969 4.4969 7.2897 7.2897 7.6412 7.6412 7.7109 7.7109 9.4342 9.4342 10.9884 10.9884 11.9556 11.9556 12.1210 12.1210 k = 0.5945 0.1568-0.5547 ( 4685 PWs) bands (ev): -19.0035 -19.0035 -18.9123 -18.9123 -7.9243 -7.9243 -5.9298 -5.9298 -5.5960 -5.5960 -4.3304 -4.3304 -3.7740 -3.7740 -3.6022 -3.6022 -3.3320 -3.3320 -1.8323 -1.8323 3.5926 3.5926 3.8785 3.8785 4.5089 4.5089 7.2796 7.2796 7.6258 7.6258 7.6942 7.6942 9.4845 9.4845 10.9752 10.9752 11.9024 11.9024 12.0802 12.0802 k = 0.5907 0.1558-0.5293 ( 4683 PWs) bands (ev): -19.0078 -19.0078 -18.9136 -18.9136 -7.9303 -7.9303 -5.9281 -5.9281 -5.5785 -5.5785 -4.3285 -4.3285 -3.7514 -3.7514 -3.5910 -3.5910 -3.3247 -3.3247 -1.8313 -1.8313 3.6006 3.6006 3.9063 3.9063 4.5215 4.5215 7.2663 7.2663 7.6106 7.6106 7.6776 7.6776 9.5373 9.5373 10.9667 10.9667 11.8436 11.8436 12.0424 12.0424 k = 0.5869 0.1548-0.5039 ( 4685 PWs) bands (ev): -19.0120 -19.0120 -18.9148 -18.9148 -7.9365 -7.9365 -5.9267 -5.9267 -5.5609 -5.5609 -4.3263 -4.3263 -3.7284 -3.7284 -3.5792 -3.5792 -3.3171 -3.3171 -1.8311 -1.8311 3.6057 3.6057 3.9378 3.9378 4.5344 4.5344 7.2495 7.2495 7.5957 7.5957 7.6610 7.6610 9.5925 9.5925 10.9628 10.9628 11.7815 11.7815 12.0078 12.0078 k = 0.5832 0.1538-0.4786 ( 4683 PWs) bands (ev): -19.0163 -19.0163 -18.9162 -18.9162 -7.9426 -7.9426 -5.9253 -5.9253 -5.5432 -5.5432 -4.3239 -4.3239 -3.7050 -3.7050 -3.5666 -3.5666 -3.3095 -3.3095 -1.8316 -1.8316 3.6083 3.6083 3.9723 3.9723 4.5477 4.5477 7.2290 7.2290 7.5815 7.5815 7.6445 7.6445 9.6498 9.6498 10.9636 10.9636 11.7181 11.7181 11.9763 11.9763 k = 0.5794 0.1528-0.4532 ( 4679 PWs) bands (ev): -19.0205 -19.0205 -18.9175 -18.9175 -7.9488 -7.9488 -5.9242 -5.9242 -5.5255 -5.5255 -4.3213 -4.3213 -3.6812 -3.6812 -3.5535 -3.5535 -3.3018 -3.3018 -1.8330 -1.8330 3.6093 3.6093 4.0090 4.0090 4.5614 4.5614 7.2049 7.2049 7.5682 7.5682 7.6280 7.6280 9.7089 9.7089 10.9692 10.9692 11.6547 11.6547 11.9481 11.9481 k = 0.5756 0.1518-0.4278 ( 4684 PWs) bands (ev): -19.0247 -19.0247 -18.9190 -18.9190 -7.9549 -7.9549 -5.9232 -5.9232 -5.5080 -5.5080 -4.3186 -4.3186 -3.6573 -3.6573 -3.5399 -3.5399 -3.2942 -3.2942 -1.8352 -1.8352 3.6091 3.6091 4.0474 4.0474 4.5753 4.5753 7.1773 7.1773 7.5556 7.5556 7.6115 7.6115 9.7696 9.7696 10.9793 10.9793 11.5925 11.5925 11.9229 11.9229 k = 0.5718 0.1508-0.4025 ( 4680 PWs) bands (ev): -19.0288 -19.0288 -18.9204 -18.9204 -7.9610 -7.9610 -5.9224 -5.9224 -5.4906 -5.4906 -4.3157 -4.3157 -3.6332 -3.6332 -3.5256 -3.5256 -3.2865 -3.2865 -1.8384 -1.8384 3.6081 3.6081 4.0868 4.0868 4.5896 4.5896 7.1466 7.1466 7.5436 7.5436 7.5950 7.5950 9.8314 9.8314 10.9937 10.9937 11.5322 11.5322 11.8999 11.8999 k = 0.5680 0.1498-0.3771 ( 4674 PWs) bands (ev): -19.0327 -19.0327 -18.9218 -18.9218 -7.9669 -7.9669 -5.9219 -5.9219 -5.4736 -5.4736 -4.3126 -4.3126 -3.6092 -3.6092 -3.5109 -3.5109 -3.2790 -3.2790 -1.8426 -1.8426 3.6068 3.6068 4.1267 4.1267 4.6042 4.6042 7.1133 7.1133 7.5319 7.5319 7.5786 7.5786 9.8941 9.8941 11.0120 11.0120 11.4745 11.4745 11.8755 11.8755 k = 0.5643 0.1488-0.3517 ( 4675 PWs) bands (ev): -19.0366 -19.0366 -18.9232 -18.9232 -7.9727 -7.9727 -5.9215 -5.9215 -5.4569 -5.4569 -4.3095 -4.3095 -3.5854 -3.5854 -3.4956 -3.4956 -3.2716 -3.2716 -1.8478 -1.8478 3.6053 3.6053 4.1668 4.1668 4.6191 4.6191 7.0778 7.0778 7.5203 7.5203 7.5623 7.5623 9.9572 9.9572 11.0335 11.0335 11.4200 11.4200 11.8464 11.8464 k = 0.5605 0.1478-0.3263 ( 4666 PWs) bands (ev): -19.0403 -19.0403 -18.9246 -18.9246 -7.9784 -7.9784 -5.9213 -5.9213 -5.4407 -5.4407 -4.3063 -4.3063 -3.5620 -3.5620 -3.4798 -3.4798 -3.2644 -3.2644 -1.8540 -1.8540 3.6039 3.6039 4.2066 4.2066 4.6342 4.6342 7.0408 7.0408 7.5086 7.5086 7.5461 7.5461 10.0202 10.0202 11.0573 11.0573 11.3693 11.3693 11.8154 11.8154 k = 0.5567 0.1468-0.3010 ( 4660 PWs) bands (ev): -19.0439 -19.0439 -18.9260 -18.9260 -7.9839 -7.9839 -5.9213 -5.9213 -5.4250 -5.4250 -4.3030 -4.3030 -3.5394 -3.5394 -3.4632 -3.4632 -3.2574 -3.2574 -1.8612 -1.8612 3.6027 3.6027 4.2456 4.2456 4.6496 4.6496 7.0028 7.0028 7.4967 7.4967 7.5302 7.5302 10.0824 10.0824 11.0821 11.0821 11.3234 11.3234 11.7852 11.7852 k = 0.5529 0.1458-0.2756 ( 4661 PWs) bands (ev): -19.0473 -19.0473 -18.9274 -18.9274 -7.9891 -7.9891 -5.9215 -5.9215 -5.4099 -5.4099 -4.2997 -4.2997 -3.5180 -3.5180 -3.4459 -3.4459 -3.2506 -3.2506 -1.8692 -1.8692 3.6018 3.6018 4.2836 4.2836 4.6653 4.6653 6.9643 6.9643 7.4845 7.4845 7.5146 7.5146 10.1432 10.1432 11.1058 11.1058 11.2840 11.2840 11.7565 11.7565 k = 0.5491 0.1448-0.2502 ( 4666 PWs) bands (ev): -19.0506 -19.0506 -18.9287 -18.9287 -7.9941 -7.9941 -5.9218 -5.9218 -5.3956 -5.3956 -4.2965 -4.2965 -3.4979 -3.4979 -3.4278 -3.4278 -3.2441 -3.2441 -1.8781 -1.8781 3.6013 3.6013 4.3200 4.3200 4.6812 4.6812 6.9258 6.9258 7.4721 7.4721 7.4993 7.4993 10.2020 10.2020 11.1243 11.1243 11.2546 11.2546 11.7296 11.7296 k = 0.5454 0.1438-0.2248 ( 4662 PWs) bands (ev): -19.0536 -19.0536 -18.9299 -18.9299 -7.9989 -7.9989 -5.9222 -5.9222 -5.3820 -5.3820 -4.2933 -4.2933 -3.4796 -3.4796 -3.4088 -3.4088 -3.2378 -3.2378 -1.8876 -1.8876 3.6011 3.6011 4.3546 4.3546 4.6974 4.6974 6.8879 6.8879 7.4597 7.4597 7.4842 7.4842 10.2578 10.2578 11.1304 11.1304 11.2414 11.2414 11.7047 11.7047 k = 0.5416 0.1428-0.1995 ( 4658 PWs) bands (ev): -19.0565 -19.0565 -18.9311 -18.9311 -8.0033 -8.0033 -5.9226 -5.9226 -5.3692 -5.3692 -4.2902 -4.2902 -3.4630 -3.4630 -3.3893 -3.3893 -3.2319 -3.2319 -1.8977 -1.8977 3.6013 3.6013 4.3871 4.3871 4.7138 4.7138 6.8509 6.8509 7.4474 7.4474 7.4695 7.4695 10.3097 10.3097 11.1212 11.1212 11.2468 11.2468 11.6818 11.6818 k = 0.5378 0.1418-0.1741 ( 4662 PWs) bands (ev): -19.0591 -19.0591 -18.9322 -18.9322 -8.0075 -8.0075 -5.9232 -5.9232 -5.3574 -5.3574 -4.2873 -4.2873 -3.4482 -3.4482 -3.3696 -3.3696 -3.2263 -3.2263 -1.9081 -1.9081 3.6019 3.6019 4.4170 4.4170 4.7303 4.7303 6.8154 6.8154 7.4354 7.4354 7.4552 7.4552 10.3569 10.3569 11.1043 11.1043 11.2627 11.2627 11.6609 11.6609 k = 0.5340 0.1408-0.1487 ( 4661 PWs) bands (ev): -19.0616 -19.0616 -18.9333 -18.9333 -8.0113 -8.0113 -5.9238 -5.9238 -5.3465 -5.3465 -4.2845 -4.2845 -3.4350 -3.4350 -3.3502 -3.3502 -3.2209 -3.2209 -1.9187 -1.9187 3.6027 3.6027 4.4442 4.4442 4.7469 4.7469 6.7818 6.7818 7.4239 7.4239 7.4414 7.4414 10.3986 10.3986 11.0863 11.0863 11.2821 11.2821 11.6420 11.6420 k = 0.5302 0.1398-0.1233 ( 4668 PWs) bands (ev): -19.0638 -19.0638 -18.9342 -18.9342 -8.0148 -8.0148 -5.9244 -5.9244 -5.3366 -5.3366 -4.2819 -4.2819 -3.4234 -3.4234 -3.3315 -3.3315 -3.2158 -3.2158 -1.9292 -1.9292 3.6038 3.6038 4.4684 4.4684 4.7632 4.7632 6.7504 6.7504 7.4130 7.4130 7.4284 7.4284 10.4341 10.4341 11.0697 11.0697 11.3024 11.3024 11.6251 11.6251 k = 0.5265 0.1388-0.0980 ( 4668 PWs) bands (ev): -19.0657 -19.0657 -18.9351 -18.9351 -8.0179 -8.0179 -5.9250 -5.9250 -5.3278 -5.3278 -4.2795 -4.2795 -3.4132 -3.4132 -3.3142 -3.3142 -3.2110 -3.2110 -1.9393 -1.9393 3.6050 3.6050 4.4896 4.4896 4.7789 4.7789 6.7216 6.7216 7.4030 7.4030 7.4163 7.4163 10.4633 10.4633 11.0550 11.0550 11.3235 11.3235 11.6102 11.6102 k = 0.5227 0.1378-0.0726 ( 4674 PWs) bands (ev): -19.0674 -19.0674 -18.9358 -18.9358 -8.0206 -8.0206 -5.9256 -5.9256 -5.3201 -5.3201 -4.2774 -4.2774 -3.4043 -3.4043 -3.2985 -3.2985 -3.2064 -3.2064 -1.9489 -1.9489 3.6063 3.6063 4.5078 4.5078 4.7938 4.7938 6.6959 6.6959 7.3938 7.3938 7.4055 7.4055 10.4863 10.4863 11.0421 11.0421 11.3460 11.3460 11.5972 11.5972 k = 0.5189 0.1368-0.0472 ( 4676 PWs) bands (ev): -19.0689 -19.0689 -18.9364 -18.9364 -8.0229 -8.0229 -5.9261 -5.9261 -5.3135 -5.3135 -4.2756 -4.2756 -3.3969 -3.3969 -3.2849 -3.2849 -3.2021 -3.2021 -1.9576 -1.9576 3.6075 3.6075 4.5229 4.5229 4.8073 4.8073 6.6734 6.6734 7.3855 7.3855 7.3961 7.3961 10.5037 10.5037 11.0306 11.0306 11.3704 11.3704 11.5859 11.5859 k = 0.5151 0.1359-0.0218 ( 4670 PWs) bands (ev): -19.0701 -19.0701 -18.9370 -18.9370 -8.0248 -8.0248 -5.9265 -5.9265 -5.3081 -5.3081 -4.2740 -4.2740 -3.3907 -3.3907 -3.2737 -3.2737 -3.1982 -3.1982 -1.9651 -1.9651 3.6087 3.6087 4.5351 4.5351 4.8191 4.8191 6.6546 6.6546 7.3784 7.3784 7.3884 7.3884 10.5163 10.5163 11.0205 11.0205 11.3968 11.3968 11.5761 11.5761 k = 0.5113 0.1349 0.0035 ( 4665 PWs) bands (ev): -19.0711 -19.0711 -18.9374 -18.9374 -8.0263 -8.0263 -5.9269 -5.9269 -5.3038 -5.3038 -4.2728 -4.2728 -3.3860 -3.3860 -3.2651 -3.2651 -3.1947 -3.1947 -1.9712 -1.9712 3.6096 3.6096 4.5445 4.5445 4.8288 4.8288 6.6397 6.6397 7.3725 7.3725 7.3824 7.3824 10.5250 10.5250 11.0120 11.0120 11.4249 11.4249 11.5671 11.5671 k = 0.5076 0.1339 0.0289 ( 4672 PWs) bands (ev): -19.0717 -19.0717 -18.9377 -18.9377 -8.0274 -8.0274 -5.9272 -5.9272 -5.3008 -5.3008 -4.2719 -4.2719 -3.3825 -3.3825 -3.2589 -3.2589 -3.1920 -3.1920 -1.9758 -1.9758 3.6104 3.6104 4.5511 4.5511 4.8360 4.8360 6.6289 6.6289 7.3680 7.3680 7.3782 7.3782 10.5305 10.5305 11.0055 11.0055 11.4534 11.4534 11.5575 11.5575 k = 0.5038 0.1329 0.0543 ( 4684 PWs) bands (ev): -19.0721 -19.0721 -18.9379 -18.9379 -8.0280 -8.0280 -5.9273 -5.9273 -5.2989 -5.2989 -4.2714 -4.2714 -3.3805 -3.3805 -3.2553 -3.2553 -3.1902 -3.1902 -1.9786 -1.9786 3.6108 3.6108 4.5550 4.5550 4.8404 4.8404 6.6223 6.6223 7.3653 7.3653 7.3757 7.3757 10.5336 10.5336 11.0014 11.0014 11.4798 11.4798 11.5452 11.5452 k = 0.5000 0.1319 0.0797 ( 4684 PWs) bands (ev): -19.0723 -19.0723 -18.9379 -18.9379 -8.0282 -8.0282 -5.9274 -5.9274 -5.2983 -5.2983 -4.2712 -4.2712 -3.3798 -3.3798 -3.2541 -3.2541 -3.1896 -3.1896 -1.9795 -1.9795 3.6110 3.6110 4.5563 4.5563 4.8419 4.8419 6.6201 6.6201 7.3643 7.3643 7.3749 7.3749 10.5346 10.5346 11.0000 11.0000 11.4939 11.4939 11.5360 11.5360 k = 0.5000-0.8820-0.5329 ( 4698 PWs) bands (ev): -18.9478 -18.9478 -18.9052 -18.9052 -7.8425 -7.8425 -6.0190 -6.0190 -5.7691 -5.7691 -4.3793 -4.3793 -3.9830 -3.9830 -3.6011 -3.6011 -3.4406 -3.4406 -1.9342 -1.9342 3.3358 3.3358 3.8364 3.8364 4.4270 4.4270 7.0393 7.0393 7.6566 7.6566 7.8855 7.8855 9.5706 9.5706 10.7495 10.7495 11.8479 11.8479 12.4190 12.4190 k = 0.5227-0.8726-0.5272 ( 4694 PWs) bands (ev): -18.9478 -18.9478 -18.9052 -18.9052 -7.8425 -7.8425 -6.0185 -6.0185 -5.7693 -5.7693 -4.3791 -4.3791 -3.9834 -3.9834 -3.6018 -3.6018 -3.4403 -3.4403 -1.9337 -1.9337 3.3352 3.3352 3.8361 3.8361 4.4267 4.4267 7.0411 7.0411 7.6573 7.6573 7.8861 7.8861 9.5647 9.5647 10.7579 10.7579 11.8455 11.8455 12.4202 12.4202 k = 0.5454-0.8632-0.5215 ( 4684 PWs) bands (ev): -18.9478 -18.9478 -18.9052 -18.9052 -7.8428 -7.8428 -6.0171 -6.0171 -5.7700 -5.7700 -4.3783 -4.3783 -3.9845 -3.9845 -3.6037 -3.6037 -3.4392 -3.4392 -1.9322 -1.9322 3.3333 3.3333 3.8350 3.8350 4.4257 4.4257 7.0463 7.0463 7.6594 7.6594 7.8877 7.8877 9.5477 9.5477 10.7825 10.7825 11.8383 11.8383 12.4239 12.4239 k = 0.5680-0.8538-0.5158 ( 4684 PWs) bands (ev): -18.9479 -18.9479 -18.9052 -18.9052 -7.8433 -7.8433 -6.0146 -6.0146 -5.7712 -5.7712 -4.3770 -4.3770 -3.9864 -3.9864 -3.6069 -3.6069 -3.4376 -3.4376 -1.9296 -1.9296 3.3303 3.3303 3.8333 3.8333 4.4242 4.4242 7.0550 7.0550 7.6629 7.6629 7.8903 7.8903 9.5210 9.5210 10.8215 10.8215 11.8268 11.8268 12.4302 12.4302 k = 0.5907-0.8443-0.5101 ( 4685 PWs) bands (ev): -18.9479 -18.9479 -18.9052 -18.9052 -7.8439 -7.8439 -6.0113 -6.0113 -5.7729 -5.7729 -4.3751 -4.3751 -3.9890 -3.9890 -3.6112 -3.6112 -3.4353 -3.4353 -1.9262 -1.9262 3.3262 3.3262 3.8309 3.8309 4.4221 4.4221 7.0668 7.0668 7.6676 7.6676 7.8939 7.8939 9.4867 9.4867 10.8727 10.8727 11.8116 11.8116 12.4394 12.4394 k = 0.6134-0.8349-0.5044 ( 4685 PWs) bands (ev): -18.9480 -18.9480 -18.9051 -18.9051 -7.8447 -7.8447 -6.0071 -6.0071 -5.7751 -5.7751 -4.3729 -4.3729 -3.9922 -3.9922 -3.6165 -3.6165 -3.4325 -3.4325 -1.9219 -1.9219 3.3210 3.3210 3.8280 3.8280 4.4195 4.4195 7.0816 7.0816 7.6734 7.6734 7.8985 7.8985 9.4470 9.4470 10.9335 10.9335 11.7935 11.7935 12.4517 12.4517 k = 0.6361-0.8255-0.4987 ( 4687 PWs) bands (ev): -18.9480 -18.9480 -18.9051 -18.9051 -7.8457 -7.8457 -6.0021 -6.0021 -5.7777 -5.7777 -4.3701 -4.3701 -3.9961 -3.9961 -3.6225 -3.6225 -3.4293 -3.4293 -1.9169 -1.9169 3.3149 3.3149 3.8246 3.8246 4.4164 4.4164 7.0989 7.0989 7.6803 7.6803 7.9039 7.9039 9.4037 9.4037 11.0014 11.0014 11.7736 11.7736 12.4675 12.4675 k = 0.6588-0.8161-0.4930 ( 4683 PWs) bands (ev): -18.9481 -18.9481 -18.9051 -18.9051 -7.8467 -7.8467 -5.9963 -5.9963 -5.7807 -5.7807 -4.3670 -4.3670 -4.0006 -4.0006 -3.6292 -3.6292 -3.4257 -3.4257 -1.9114 -1.9114 3.3081 3.3081 3.8207 3.8207 4.4131 4.4131 7.1184 7.1184 7.6880 7.6880 7.9101 7.9101 9.3586 9.3586 11.0738 11.0738 11.7533 11.7533 12.4869 12.4869 k = 0.6814-0.8067-0.4873 ( 4681 PWs) bands (ev): -18.9482 -18.9482 -18.9050 -18.9050 -7.8478 -7.8478 -5.9898 -5.9898 -5.7842 -5.7842 -4.3635 -4.3635 -4.0055 -4.0055 -3.6364 -3.6364 -3.4218 -3.4218 -1.9053 -1.9053 3.3007 3.3007 3.8166 3.8166 4.4094 4.4094 7.1397 7.1397 7.6964 7.6964 7.9168 7.9168 9.3130 9.3130 11.1479 11.1479 11.7343 11.7343 12.5097 12.5097 k = 0.7041-0.7973-0.4816 ( 4682 PWs) bands (ev): -18.9484 -18.9484 -18.9050 -18.9050 -7.8490 -7.8490 -5.9828 -5.9828 -5.7880 -5.7880 -4.3596 -4.3596 -4.0109 -4.0109 -3.6438 -3.6438 -3.4177 -3.4177 -1.8989 -1.8989 3.2929 3.2929 3.8122 3.8122 4.4056 4.4056 7.1622 7.1622 7.7052 7.7052 7.9242 7.9242 9.2681 9.2681 11.2207 11.2207 11.7188 11.7188 12.5357 12.5357 k = 0.7268-0.7878-0.4760 ( 4684 PWs) bands (ev): -18.9485 -18.9485 -18.9049 -18.9049 -7.8502 -7.8502 -5.9754 -5.9754 -5.7922 -5.7922 -4.3556 -4.3556 -4.0166 -4.0166 -3.6512 -3.6512 -3.4136 -3.4136 -1.8924 -1.8924 3.2847 3.2847 3.8077 3.8077 4.4018 4.4018 7.1854 7.1854 7.7143 7.7143 7.9318 7.9318 9.2248 9.2248 11.2881 11.2881 11.7103 11.7103 12.5643 12.5643 k = 0.7495-0.7784-0.4703 ( 4682 PWs) bands (ev): -18.9486 -18.9486 -18.9049 -18.9049 -7.8514 -7.8514 -5.9676 -5.9676 -5.7967 -5.7967 -4.3514 -4.3514 -4.0226 -4.0226 -3.6585 -3.6585 -3.4094 -3.4094 -1.8858 -1.8858 3.2766 3.2766 3.8032 3.8032 4.3980 4.3980 7.2088 7.2088 7.7234 7.7234 7.9397 7.9397 9.1838 9.1838 11.3450 11.3450 11.7132 11.7132 12.5940 12.5940 k = 0.7722-0.7690-0.4646 ( 4680 PWs) bands (ev): -18.9488 -18.9488 -18.9048 -18.9048 -7.8526 -7.8526 -5.9596 -5.9596 -5.8015 -5.8015 -4.3471 -4.3471 -4.0287 -4.0287 -3.6654 -3.6654 -3.4053 -3.4053 -1.8793 -1.8793 3.2685 3.2685 3.7988 3.7988 4.3943 4.3943 7.2317 7.2317 7.7322 7.7322 7.9477 7.9477 9.1457 9.1457 11.3860 11.3860 11.7320 11.7320 12.6224 12.6224 k = 0.7948-0.7596-0.4589 ( 4683 PWs) bands (ev): -18.9490 -18.9490 -18.9048 -18.9048 -7.8538 -7.8538 -5.9515 -5.9515 -5.8064 -5.8064 -4.3429 -4.3429 -4.0347 -4.0347 -3.6719 -3.6719 -3.4013 -3.4013 -1.8731 -1.8731 3.2606 3.2606 3.7945 3.7945 4.3908 4.3908 7.2536 7.2536 7.7406 7.7406 7.9556 7.9556 9.1112 9.1112 11.4095 11.4095 11.7676 11.7676 12.6459 12.6459 k = 0.8175-0.7502-0.4532 ( 4686 PWs) bands (ev): -18.9491 -18.9491 -18.9047 -18.9047 -7.8548 -7.8548 -5.9436 -5.9436 -5.8114 -5.8114 -4.3388 -4.3388 -4.0406 -4.0406 -3.6777 -3.6777 -3.3975 -3.3975 -1.8673 -1.8673 3.2533 3.2533 3.7906 3.7906 4.3876 4.3876 7.2740 7.2740 7.7484 7.7484 7.9633 7.9633 9.0806 9.0806 11.4187 11.4187 11.8157 11.8157 12.6601 12.6601 Writing output data file Ba2BrN.save init_run : 0.46s CPU 0.61s WALL ( 1 calls) electrons : 170.96s CPU 172.93s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.05s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 170.95s CPU 172.92s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.06s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 293 calls) cegterg : 157.16s CPU 158.59s WALL ( 355 calls) Called by sum_band: Called by *egterg: h_psi : 125.06s CPU 126.04s WALL ( 6283 calls) s_psi : 2.15s CPU 2.21s WALL ( 6283 calls) g_psi : 0.19s CPU 0.17s WALL ( 5635 calls) cdiaghg : 31.14s CPU 31.73s WALL ( 5928 calls) cegterg:over : 3.74s CPU 3.70s WALL ( 5635 calls) cegterg:upda : 3.91s CPU 3.76s WALL ( 5635 calls) cegterg:last : 1.61s CPU 1.59s WALL ( 961 calls) cdiaghg:chol : 1.86s CPU 1.84s WALL ( 5928 calls) cdiaghg:inve : 1.07s CPU 1.01s WALL ( 5928 calls) cdiaghg:para : 1.80s CPU 1.84s WALL ( 11856 calls) Called by h_psi: h_psi:vloc : 119.49s CPU 120.51s WALL ( 6283 calls) h_psi:vnl : 5.43s CPU 5.37s WALL ( 6283 calls) add_vuspsi : 2.90s CPU 2.66s WALL ( 6283 calls) General routines calbec : 2.49s CPU 2.69s WALL ( 6283 calls) fft : 0.02s CPU 0.02s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 109.23s CPU 110.20s WALL ( 509564 calls) interpolate : 0.00s CPU 0.01s WALL ( 4 calls) davcio : 0.17s CPU 0.40s WALL ( 586 calls) Parallel routines fft_scatter : 28.99s CPU 28.82s WALL ( 509587 calls) PWSCF : 3m 3.88s CPU 3m21.18s WALL This run was terminated on: 14:15: 5 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=