Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 3:12 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: ./O2.save/ 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 25 14 4 437 182 33 Max 26 15 5 441 201 36 Sum 915 531 167 15793 6959 1251 bravais-lattice index = 14 lattice parameter (alat) = 7.1341 a.u. unit-cell volume = 159.2959 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.134138 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.719032 celldm(5)= 0.719032 celldm(6)= 0.719032 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.719032 0.694977 0.000000 ) a(3) = ( 0.719032 0.290693 0.631262 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.034611 -0.662605 ) b(2) = ( 0.000000 1.438896 -0.662605 ) b(3) = ( 0.000000 0.000000 1.584129 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 O 6.00 15.99940 O( 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= 453 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022075 k( 2) = ( 0.0075758 -0.0078380 -0.0050197), wk = 0.0022075 k( 3) = ( 0.0151515 -0.0156759 -0.0100395), wk = 0.0022075 k( 4) = ( 0.0227273 -0.0235139 -0.0150592), wk = 0.0022075 k( 5) = ( 0.0303030 -0.0313519 -0.0200789), wk = 0.0022075 k( 6) = ( 0.0378788 -0.0391898 -0.0250987), wk = 0.0022075 k( 7) = ( 0.0454546 -0.0470278 -0.0301184), wk = 0.0022075 k( 8) = ( 0.0530303 -0.0548657 -0.0351381), wk = 0.0022075 k( 9) = ( 0.0606061 -0.0627037 -0.0401579), wk = 0.0022075 k( 10) = ( 0.0681818 -0.0705417 -0.0451776), wk = 0.0022075 k( 11) = ( 0.0757576 -0.0783796 -0.0501974), wk = 0.0022075 k( 12) = ( 0.0833333 -0.0862176 -0.0552171), wk = 0.0022075 k( 13) = ( 0.0909091 -0.0940556 -0.0602368), wk = 0.0022075 k( 14) = ( 0.0984848 -0.1018935 -0.0652566), wk = 0.0022075 k( 15) = ( 0.1060606 -0.1097315 -0.0702763), wk = 0.0022075 k( 16) = ( 0.1136364 -0.1175695 -0.0752960), wk = 0.0022075 k( 17) = ( 0.1212121 -0.1254074 -0.0803158), wk = 0.0022075 k( 18) = ( 0.1287879 -0.1332454 -0.0853355), wk = 0.0022075 k( 19) = ( 0.1363636 -0.1410834 -0.0903552), wk = 0.0022075 k( 20) = ( 0.1439394 -0.1489213 -0.0953750), wk = 0.0022075 k( 21) = ( 0.1515151 -0.1567593 -0.1003947), wk = 0.0022075 k( 22) = ( 0.1590909 -0.1645973 -0.1054144), wk = 0.0022075 k( 23) = ( 0.1666667 -0.1724352 -0.1104342), wk = 0.0022075 k( 24) = ( 0.1742424 -0.1802732 -0.1154539), wk = 0.0022075 k( 25) = ( 0.1818182 -0.1881111 -0.1204736), wk = 0.0022075 k( 26) = ( 0.1893939 -0.1959491 -0.1254934), wk = 0.0022075 k( 27) = ( 0.1969697 -0.2037871 -0.1305131), wk = 0.0022075 k( 28) = ( 0.2045454 -0.2116250 -0.1355329), wk = 0.0022075 k( 29) = ( 0.2121212 -0.2194630 -0.1405526), wk = 0.0022075 k( 30) = ( 0.2196970 -0.2273010 -0.1455723), wk = 0.0022075 k( 31) = ( 0.2272727 -0.2351389 -0.1505921), wk = 0.0022075 k( 32) = ( 0.2348485 -0.2429769 -0.1556118), wk = 0.0022075 k( 33) = ( 0.2424242 -0.2508149 -0.1606315), wk = 0.0022075 k( 34) = ( 0.2500000 -0.2586528 -0.1656513), wk = 0.0022075 k( 35) = ( 0.2575758 -0.2664908 -0.1706710), wk = 0.0022075 k( 36) = ( 0.2651515 -0.2743288 -0.1756907), wk = 0.0022075 k( 37) = ( 0.2727273 -0.2821667 -0.1807105), wk = 0.0022075 k( 38) = ( 0.2803030 -0.2900047 -0.1857302), wk = 0.0022075 k( 39) = ( 0.2878788 -0.2978427 -0.1907499), wk = 0.0022075 k( 40) = ( 0.2954545 -0.3056806 -0.1957697), wk = 0.0022075 k( 41) = ( 0.3030303 -0.3135186 -0.2007894), wk = 0.0022075 k( 42) = ( 0.3106061 -0.3213565 -0.2058092), wk = 0.0022075 k( 43) = ( 0.3181818 -0.3291945 -0.2108289), wk = 0.0022075 k( 44) = ( 0.3257576 -0.3370325 -0.2158486), wk = 0.0022075 k( 45) = ( 0.3333333 -0.3448704 -0.2208684), wk = 0.0022075 k( 46) = ( 0.3409091 -0.3527084 -0.2258881), wk = 0.0022075 k( 47) = ( 0.3484849 -0.3605464 -0.2309078), wk = 0.0022075 k( 48) = ( 0.3560606 -0.3683843 -0.2359276), wk = 0.0022075 k( 49) = ( 0.3636364 -0.3762223 -0.2409473), wk = 0.0022075 k( 50) = ( 0.3712121 -0.3840603 -0.2459670), wk = 0.0022075 k( 51) = ( 0.3787879 -0.3918982 -0.2509868), wk = 0.0022075 k( 52) = ( 0.3863636 -0.3997362 -0.2560065), wk = 0.0022075 k( 53) = ( 0.3939394 -0.4075742 -0.2610262), wk = 0.0022075 k( 54) = ( 0.4015151 -0.4154121 -0.2660460), wk = 0.0022075 k( 55) = ( 0.4090909 -0.4232501 -0.2710657), wk = 0.0022075 k( 56) = ( 0.4166667 -0.4310881 -0.2760854), wk = 0.0022075 k( 57) = ( 0.4242424 -0.4389260 -0.2811052), wk = 0.0022075 k( 58) = ( 0.4318182 -0.4467640 -0.2861249), wk = 0.0022075 k( 59) = ( 0.4393939 -0.4546019 -0.2911447), wk = 0.0022075 k( 60) = ( 0.4469697 -0.4624399 -0.2961644), wk = 0.0022075 k( 61) = ( 0.4545455 -0.4702779 -0.3011841), wk = 0.0022075 k( 62) = ( 0.4621212 -0.4781158 -0.3062039), wk = 0.0022075 k( 63) = ( 0.4696970 -0.4859538 -0.3112236), wk = 0.0022075 k( 64) = ( 0.4772727 -0.4937918 -0.3162433), wk = 0.0022075 k( 65) = ( 0.4848485 -0.5016297 -0.3212631), wk = 0.0022075 k( 66) = ( 0.4924242 -0.5094677 -0.3262828), wk = 0.0022075 k( 67) = ( 0.5000000 -0.5173057 -0.3313025), wk = 0.0022075 k( 68) = ( 0.5000000 -0.5173057 -0.3313025), wk = 0.0022075 k( 69) = ( 0.5000000 -0.5108907 -0.3413191), wk = 0.0022075 k( 70) = ( 0.5000000 -0.5044757 -0.3513357), wk = 0.0022075 k( 71) = ( 0.5000000 -0.4980607 -0.3613523), wk = 0.0022075 k( 72) = ( 0.5000000 -0.4916457 -0.3713688), wk = 0.0022075 k( 73) = ( 0.5000000 -0.4852307 -0.3813854), wk = 0.0022075 k( 74) = ( 0.5000000 -0.4788157 -0.3914019), wk = 0.0022075 k( 75) = ( 0.5000000 -0.4724007 -0.4014185), wk = 0.0022075 k( 76) = ( 0.5000000 -0.4659857 -0.4114351), wk = 0.0022075 k( 77) = ( 0.5000000 -0.4595707 -0.4214517), wk = 0.0022075 k( 78) = ( 0.5000000 -0.4531557 -0.4314682), wk = 0.0022075 k( 79) = ( 0.5000000 -0.4467407 -0.4414848), wk = 0.0022075 k( 80) = ( 0.5000000 -0.4403257 -0.4515014), wk = 0.0022075 k( 81) = ( 0.5000000 -0.4339107 -0.4615179), wk = 0.0022075 k( 82) = ( 0.5000000 -0.4274957 -0.4715345), wk = 0.0022075 k( 83) = ( 0.5000000 -0.4210807 -0.4815511), wk = 0.0022075 k( 84) = ( 0.5000000 -0.4146657 -0.4915676), wk = 0.0022075 k( 85) = ( 0.5000000 -0.4082507 -0.5015842), wk = 0.0022075 k( 86) = ( 0.5000000 -0.4018357 -0.5116008), wk = 0.0022075 k( 87) = ( 0.5000000 -0.3954207 -0.5216174), wk = 0.0022075 k( 88) = ( 0.5000000 -0.3890057 -0.5316339), wk = 0.0022075 k( 89) = ( 0.5000000 -0.3825907 -0.5416505), wk = 0.0022075 k( 90) = ( 0.5000000 -0.3761757 -0.5516671), wk = 0.0022075 k( 91) = ( 0.5000000 -0.3697607 -0.5616836), wk = 0.0022075 k( 92) = ( 0.5000000 -0.3633457 -0.5717002), wk = 0.0022075 k( 93) = ( 0.5000000 -0.3569307 -0.5817168), wk = 0.0022075 k( 94) = ( 0.5000000 -0.3505157 -0.5917333), wk = 0.0022075 k( 95) = ( 0.5000000 -0.3441007 -0.6017499), wk = 0.0022075 k( 96) = ( 0.5000000 -0.3376857 -0.6117665), wk = 0.0022075 k( 97) = ( 0.5000000 -0.3312707 -0.6217830), wk = 0.0022075 k( 98) = ( 0.5000000 -0.3248557 -0.6317996), wk = 0.0022075 k( 99) = ( 0.5000000 -0.3184407 -0.6418162), wk = 0.0022075 k( 100) = ( 0.5000000 -0.3120257 -0.6518328), wk = 0.0022075 k( 101) = ( 0.5000000 -0.3056107 -0.6618493), wk = 0.0022075 k( 102) = ( 0.5000000 -0.2991957 -0.6718659), wk = 0.0022075 k( 103) = ( 0.5000000 -0.2927807 -0.6818824), wk = 0.0022075 k( 104) = ( 0.5000000 -0.2863657 -0.6918990), wk = 0.0022075 k( 105) = ( 0.5000000 -0.2799507 -0.7019156), wk = 0.0022075 k( 106) = ( 0.5000000 -0.2735357 -0.7119322), wk = 0.0022075 k( 107) = ( 0.5000000 -0.2671207 -0.7219487), wk = 0.0022075 k( 108) = ( 0.5000000 -0.2607057 -0.7319653), wk = 0.0022075 k( 109) = ( 0.5000000 -0.2542907 -0.7419819), wk = 0.0022075 k( 110) = ( 0.5000000 -0.2478757 -0.7519985), wk = 0.0022075 k( 111) = ( 0.5000000 -0.2414608 -0.7620150), wk = 0.0022075 k( 112) = ( 0.5000000 -0.2350458 -0.7720316), wk = 0.0022075 k( 113) = ( 0.5000000 -0.2286308 -0.7820481), wk = 0.0022075 k( 114) = ( 0.5000000 -0.2222158 -0.7920647), wk = 0.0022075 k( 115) = ( 0.7949192 -0.1029846 -0.5331454), wk = 0.0022075 k( 116) = ( 0.7904507 -0.0983614 -0.5231060), wk = 0.0022075 k( 117) = ( 0.7859822 -0.0937383 -0.5130665), wk = 0.0022075 k( 118) = ( 0.7815138 -0.0891152 -0.5030270), wk = 0.0022075 k( 119) = ( 0.7770453 -0.0844920 -0.4929875), wk = 0.0022075 k( 120) = ( 0.7725768 -0.0798689 -0.4829481), wk = 0.0022075 k( 121) = ( 0.7681083 -0.0752458 -0.4729086), wk = 0.0022075 k( 122) = ( 0.7636399 -0.0706226 -0.4628691), wk = 0.0022075 k( 123) = ( 0.7591714 -0.0659995 -0.4528297), wk = 0.0022075 k( 124) = ( 0.7547029 -0.0613764 -0.4427902), wk = 0.0022075 k( 125) = ( 0.7502344 -0.0567532 -0.4327507), wk = 0.0022075 k( 126) = ( 0.7457660 -0.0521301 -0.4227112), wk = 0.0022075 k( 127) = ( 0.7412975 -0.0475070 -0.4126718), wk = 0.0022075 k( 128) = ( 0.7368290 -0.0428838 -0.4026323), wk = 0.0022075 k( 129) = ( 0.7323606 -0.0382607 -0.3925928), wk = 0.0022075 k( 130) = ( 0.7278921 -0.0336376 -0.3825534), wk = 0.0022075 k( 131) = ( 0.7234236 -0.0290144 -0.3725139), wk = 0.0022075 k( 132) = ( 0.7189551 -0.0243913 -0.3624744), wk = 0.0022075 k( 133) = ( 0.7144867 -0.0197682 -0.3524350), wk = 0.0022075 k( 134) = ( 0.7100182 -0.0151451 -0.3423955), wk = 0.0022075 k( 135) = ( 0.7055497 -0.0105219 -0.3323560), wk = 0.0022075 k( 136) = ( 0.7010812 -0.0058988 -0.3223165), wk = 0.0022075 k( 137) = ( 0.6966128 -0.0012757 -0.3122771), wk = 0.0022075 k( 138) = ( 0.6921443 0.0033475 -0.3022376), wk = 0.0022075 k( 139) = ( 0.6876758 0.0079706 -0.2921981), wk = 0.0022075 k( 140) = ( 0.6832074 0.0125937 -0.2821587), wk = 0.0022075 k( 141) = ( 0.6787389 0.0172169 -0.2721192), wk = 0.0022075 k( 142) = ( 0.6742704 0.0218400 -0.2620797), wk = 0.0022075 k( 143) = ( 0.6698019 0.0264631 -0.2520403), wk = 0.0022075 k( 144) = ( 0.6653335 0.0310863 -0.2420008), wk = 0.0022075 k( 145) = ( 0.6608650 0.0357094 -0.2319613), wk = 0.0022075 k( 146) = ( 0.6563965 0.0403325 -0.2219218), wk = 0.0022075 k( 147) = ( 0.6519281 0.0449557 -0.2118824), wk = 0.0022075 k( 148) = ( 0.6474596 0.0495788 -0.2018429), wk = 0.0022075 k( 149) = ( 0.6429911 0.0542019 -0.1918034), wk = 0.0022075 k( 150) = ( 0.6385226 0.0588251 -0.1817640), wk = 0.0022075 k( 151) = ( 0.6340542 0.0634482 -0.1717245), wk = 0.0022075 k( 152) = ( 0.6295857 0.0680713 -0.1616850), wk = 0.0022075 k( 153) = ( 0.6251172 0.0726945 -0.1516455), wk = 0.0022075 k( 154) = ( 0.6206487 0.0773176 -0.1416061), wk = 0.0022075 k( 155) = ( 0.6161803 0.0819407 -0.1315666), wk = 0.0022075 k( 156) = ( 0.6117118 0.0865638 -0.1215271), wk = 0.0022075 k( 157) = ( 0.6072433 0.0911870 -0.1114876), wk = 0.0022075 k( 158) = ( 0.6027749 0.0958101 -0.1014482), wk = 0.0022075 k( 159) = ( 0.5983064 0.1004332 -0.0914087), wk = 0.0022075 k( 160) = ( 0.5938379 0.1050564 -0.0813692), wk = 0.0022075 k( 161) = ( 0.5893694 0.1096795 -0.0713298), wk = 0.0022075 k( 162) = ( 0.5849010 0.1143026 -0.0612903), wk = 0.0022075 k( 163) = ( 0.5804325 0.1189258 -0.0512508), wk = 0.0022075 k( 164) = ( 0.5759640 0.1235489 -0.0412114), wk = 0.0022075 k( 165) = ( 0.5714956 0.1281720 -0.0311719), wk = 0.0022075 k( 166) = ( 0.5670271 0.1327952 -0.0211324), wk = 0.0022075 k( 167) = ( 0.5625586 0.1374183 -0.0110929), wk = 0.0022075 k( 168) = ( 0.5580901 0.1420414 -0.0010535), wk = 0.0022075 k( 169) = ( 0.5536217 0.1466646 0.0089860), wk = 0.0022075 k( 170) = ( 0.5491532 0.1512877 0.0190255), wk = 0.0022075 k( 171) = ( 0.5446847 0.1559108 0.0290649), wk = 0.0022075 k( 172) = ( 0.5402162 0.1605340 0.0391044), wk = 0.0022075 k( 173) = ( 0.5357478 0.1651571 0.0491439), wk = 0.0022075 k( 174) = ( 0.5312793 0.1697802 0.0591833), wk = 0.0022075 k( 175) = ( 0.5268108 0.1744034 0.0692228), wk = 0.0022075 k( 176) = ( 0.5223424 0.1790265 0.0792623), wk = 0.0022075 k( 177) = ( 0.5178739 0.1836496 0.0893018), wk = 0.0022075 k( 178) = ( 0.5134054 0.1882727 0.0993412), wk = 0.0022075 k( 179) = ( 0.5089369 0.1928959 0.1093807), wk = 0.0022075 k( 180) = ( 0.5044685 0.1975190 0.1194202), wk = 0.0022075 k( 181) = ( 0.5000000 0.2021421 0.1294596), wk = 0.0022075 k( 182) = ( 0.5000000 0.2021421 0.1294596), wk = 0.0022075 k( 183) = ( 0.4893617 0.1978412 0.1267052), wk = 0.0022075 k( 184) = ( 0.4787234 0.1935404 0.1239507), wk = 0.0022075 k( 185) = ( 0.4680851 0.1892395 0.1211963), wk = 0.0022075 k( 186) = ( 0.4574468 0.1849386 0.1184418), wk = 0.0022075 k( 187) = ( 0.4468085 0.1806377 0.1156873), wk = 0.0022075 k( 188) = ( 0.4361702 0.1763368 0.1129329), wk = 0.0022075 k( 189) = ( 0.4255319 0.1720359 0.1101784), wk = 0.0022075 k( 190) = ( 0.4148936 0.1677350 0.1074240), wk = 0.0022075 k( 191) = ( 0.4042553 0.1634341 0.1046695), wk = 0.0022075 k( 192) = ( 0.3936170 0.1591332 0.1019150), wk = 0.0022075 k( 193) = ( 0.3829787 0.1548323 0.0991606), wk = 0.0022075 k( 194) = ( 0.3723404 0.1505314 0.0964061), wk = 0.0022075 k( 195) = ( 0.3617021 0.1462305 0.0936517), wk = 0.0022075 k( 196) = ( 0.3510638 0.1419296 0.0908972), wk = 0.0022075 k( 197) = ( 0.3404255 0.1376287 0.0881427), wk = 0.0022075 k( 198) = ( 0.3297872 0.1333278 0.0853883), wk = 0.0022075 k( 199) = ( 0.3191489 0.1290269 0.0826338), wk = 0.0022075 k( 200) = ( 0.3085106 0.1247260 0.0798794), wk = 0.0022075 k( 201) = ( 0.2978723 0.1204251 0.0771249), wk = 0.0022075 k( 202) = ( 0.2872340 0.1161242 0.0743704), wk = 0.0022075 k( 203) = ( 0.2765957 0.1118233 0.0716160), wk = 0.0022075 k( 204) = ( 0.2659574 0.1075224 0.0688615), wk = 0.0022075 k( 205) = ( 0.2553191 0.1032215 0.0661071), wk = 0.0022075 k( 206) = ( 0.2446809 0.0989206 0.0633526), wk = 0.0022075 k( 207) = ( 0.2340425 0.0946197 0.0605981), wk = 0.0022075 k( 208) = ( 0.2234043 0.0903188 0.0578437), wk = 0.0022075 k( 209) = ( 0.2127660 0.0860179 0.0550892), wk = 0.0022075 k( 210) = ( 0.2021277 0.0817170 0.0523347), wk = 0.0022075 k( 211) = ( 0.1914894 0.0774161 0.0495803), wk = 0.0022075 k( 212) = ( 0.1808511 0.0731152 0.0468258), wk = 0.0022075 k( 213) = ( 0.1702128 0.0688143 0.0440714), wk = 0.0022075 k( 214) = ( 0.1595745 0.0645135 0.0413169), wk = 0.0022075 k( 215) = ( 0.1489362 0.0602126 0.0385624), wk = 0.0022075 k( 216) = ( 0.1382979 0.0559117 0.0358080), wk = 0.0022075 k( 217) = ( 0.1276596 0.0516108 0.0330535), wk = 0.0022075 k( 218) = ( 0.1170213 0.0473099 0.0302991), wk = 0.0022075 k( 219) = ( 0.1063830 0.0430090 0.0275446), wk = 0.0022075 k( 220) = ( 0.0957447 0.0387081 0.0247901), wk = 0.0022075 k( 221) = ( 0.0851064 0.0344072 0.0220357), wk = 0.0022075 k( 222) = ( 0.0744681 0.0301063 0.0192812), wk = 0.0022075 k( 223) = ( 0.0638298 0.0258054 0.0165268), wk = 0.0022075 k( 224) = ( 0.0531915 0.0215045 0.0137723), wk = 0.0022075 k( 225) = ( 0.0425532 0.0172036 0.0110178), wk = 0.0022075 k( 226) = ( 0.0319149 0.0129027 0.0082634), wk = 0.0022075 k( 227) = ( 0.0212766 0.0086018 0.0055089), wk = 0.0022075 k( 228) = ( 0.0106383 0.0043009 0.0027545), wk = 0.0022075 k( 229) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022075 k( 230) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022075 k( 231) = ( 0.0044625 -0.0046170 -0.0100261), wk = 0.0022075 k( 232) = ( 0.0089251 -0.0092340 -0.0200523), wk = 0.0022075 k( 233) = ( 0.0133876 -0.0138510 -0.0300784), wk = 0.0022075 k( 234) = ( 0.0178501 -0.0184680 -0.0401045), wk = 0.0022075 k( 235) = ( 0.0223127 -0.0230850 -0.0501307), wk = 0.0022075 k( 236) = ( 0.0267752 -0.0277019 -0.0601568), wk = 0.0022075 k( 237) = ( 0.0312378 -0.0323189 -0.0701830), wk = 0.0022075 k( 238) = ( 0.0357003 -0.0369359 -0.0802091), wk = 0.0022075 k( 239) = ( 0.0401628 -0.0415529 -0.0902352), wk = 0.0022075 k( 240) = ( 0.0446254 -0.0461699 -0.1002614), wk = 0.0022075 k( 241) = ( 0.0490879 -0.0507869 -0.1102875), wk = 0.0022075 k( 242) = ( 0.0535504 -0.0554039 -0.1203136), wk = 0.0022075 k( 243) = ( 0.0580130 -0.0600209 -0.1303398), wk = 0.0022075 k( 244) = ( 0.0624755 -0.0646379 -0.1403659), wk = 0.0022075 k( 245) = ( 0.0669380 -0.0692549 -0.1503920), wk = 0.0022075 k( 246) = ( 0.0714006 -0.0738719 -0.1604182), wk = 0.0022075 k( 247) = ( 0.0758631 -0.0784889 -0.1704443), wk = 0.0022075 k( 248) = ( 0.0803257 -0.0831058 -0.1804704), wk = 0.0022075 k( 249) = ( 0.0847882 -0.0877228 -0.1904966), wk = 0.0022075 k( 250) = ( 0.0892507 -0.0923398 -0.2005227), wk = 0.0022075 k( 251) = ( 0.0937133 -0.0969568 -0.2105489), wk = 0.0022075 k( 252) = ( 0.0981758 -0.1015738 -0.2205750), wk = 0.0022075 k( 253) = ( 0.1026384 -0.1061908 -0.2306011), wk = 0.0022075 k( 254) = ( 0.1071009 -0.1108078 -0.2406273), wk = 0.0022075 k( 255) = ( 0.1115634 -0.1154248 -0.2506534), wk = 0.0022075 k( 256) = ( 0.1160260 -0.1200418 -0.2606795), wk = 0.0022075 k( 257) = ( 0.1204885 -0.1246588 -0.2707057), wk = 0.0022075 k( 258) = ( 0.1249510 -0.1292757 -0.2807318), wk = 0.0022075 k( 259) = ( 0.1294136 -0.1338927 -0.2907579), wk = 0.0022075 k( 260) = ( 0.1338761 -0.1385097 -0.3007841), wk = 0.0022075 k( 261) = ( 0.1383386 -0.1431267 -0.3108102), wk = 0.0022075 k( 262) = ( 0.1428012 -0.1477437 -0.3208363), wk = 0.0022075 k( 263) = ( 0.1472637 -0.1523607 -0.3308625), wk = 0.0022075 k( 264) = ( 0.1517263 -0.1569777 -0.3408886), wk = 0.0022075 k( 265) = ( 0.1561888 -0.1615947 -0.3509147), wk = 0.0022075 k( 266) = ( 0.1606513 -0.1662117 -0.3609409), wk = 0.0022075 k( 267) = ( 0.1651139 -0.1708287 -0.3709670), wk = 0.0022075 k( 268) = ( 0.1695764 -0.1754457 -0.3809931), wk = 0.0022075 k( 269) = ( 0.1740389 -0.1800627 -0.3910193), wk = 0.0022075 k( 270) = ( 0.1785015 -0.1846797 -0.4010454), wk = 0.0022075 k( 271) = ( 0.1829640 -0.1892966 -0.4110716), wk = 0.0022075 k( 272) = ( 0.1874265 -0.1939136 -0.4210977), wk = 0.0022075 k( 273) = ( 0.1918891 -0.1985306 -0.4311238), wk = 0.0022075 k( 274) = ( 0.1963516 -0.2031476 -0.4411500), wk = 0.0022075 k( 275) = ( 0.2008142 -0.2077646 -0.4511761), wk = 0.0022075 k( 276) = ( 0.2052767 -0.2123816 -0.4612022), wk = 0.0022075 k( 277) = ( 0.2097392 -0.2169986 -0.4712284), wk = 0.0022075 k( 278) = ( 0.2142018 -0.2216156 -0.4812545), wk = 0.0022075 k( 279) = ( 0.2186643 -0.2262326 -0.4912807), wk = 0.0022075 k( 280) = ( 0.2231268 -0.2308496 -0.5013068), wk = 0.0022075 k( 281) = ( 0.2275894 -0.2354665 -0.5113329), wk = 0.0022075 k( 282) = ( 0.2320519 -0.2400835 -0.5213591), wk = 0.0022075 k( 283) = ( 0.2365145 -0.2447005 -0.5313852), wk = 0.0022075 k( 284) = ( 0.2409770 -0.2493175 -0.5414113), wk = 0.0022075 k( 285) = ( 0.2454395 -0.2539345 -0.5514375), wk = 0.0022075 k( 286) = ( 0.2499021 -0.2585515 -0.5614636), wk = 0.0022075 k( 287) = ( 0.2543646 -0.2631685 -0.5714897), wk = 0.0022075 k( 288) = ( 0.2588271 -0.2677855 -0.5815159), wk = 0.0022075 k( 289) = ( 0.2632897 -0.2724025 -0.5915420), wk = 0.0022075 k( 290) = ( 0.2677522 -0.2770195 -0.6015681), wk = 0.0022075 k( 291) = ( 0.2722148 -0.2816365 -0.6115943), wk = 0.0022075 k( 292) = ( 0.2766773 -0.2862535 -0.6216204), wk = 0.0022075 k( 293) = ( 0.2811398 -0.2908704 -0.6316466), wk = 0.0022075 k( 294) = ( 0.2856024 -0.2954874 -0.6416727), wk = 0.0022075 k( 295) = ( 0.2900649 -0.3001044 -0.6516988), wk = 0.0022075 k( 296) = ( 0.2945274 -0.3047214 -0.6617250), wk = 0.0022075 k( 297) = ( 0.2989900 -0.3093384 -0.6717511), wk = 0.0022075 k( 298) = ( 0.3034525 -0.3139554 -0.6817772), wk = 0.0022075 k( 299) = ( 0.3079151 -0.3185724 -0.6918034), wk = 0.0022075 k( 300) = ( 0.3123776 -0.3231894 -0.7018295), wk = 0.0022075 k( 301) = ( 0.3168401 -0.3278064 -0.7118556), wk = 0.0022075 k( 302) = ( 0.3213027 -0.3324234 -0.7218818), wk = 0.0022075 k( 303) = ( 0.3257652 -0.3370404 -0.7319079), wk = 0.0022075 k( 304) = ( 0.3302277 -0.3416573 -0.7419340), wk = 0.0022075 k( 305) = ( 0.3346903 -0.3462743 -0.7519602), wk = 0.0022075 k( 306) = ( 0.3391528 -0.3508913 -0.7619863), wk = 0.0022075 k( 307) = ( 0.3436153 -0.3555083 -0.7720124), wk = 0.0022075 k( 308) = ( 0.3480779 -0.3601253 -0.7820386), wk = 0.0022075 k( 309) = ( 0.3525404 -0.3647423 -0.7920647), wk = 0.0022075 k( 310) = ( 0.6474596 -0.1626001 -0.6626051), wk = 0.0022075 k( 311) = ( 0.6429911 -0.1515474 -0.6626051), wk = 0.0022075 k( 312) = ( 0.6385226 -0.1404946 -0.6626051), wk = 0.0022075 k( 313) = ( 0.6340542 -0.1294418 -0.6626051), wk = 0.0022075 k( 314) = ( 0.6295857 -0.1183890 -0.6626051), wk = 0.0022075 k( 315) = ( 0.6251172 -0.1073362 -0.6626051), wk = 0.0022075 k( 316) = ( 0.6206487 -0.0962834 -0.6626051), wk = 0.0022075 k( 317) = ( 0.6161803 -0.0852306 -0.6626051), wk = 0.0022075 k( 318) = ( 0.6117118 -0.0741778 -0.6626051), wk = 0.0022075 k( 319) = ( 0.6072433 -0.0631250 -0.6626051), wk = 0.0022075 k( 320) = ( 0.6027749 -0.0520722 -0.6626051), wk = 0.0022075 k( 321) = ( 0.5983064 -0.0410194 -0.6626051), wk = 0.0022075 k( 322) = ( 0.5938379 -0.0299666 -0.6626051), wk = 0.0022075 k( 323) = ( 0.5893694 -0.0189138 -0.6626051), wk = 0.0022075 k( 324) = ( 0.5849010 -0.0078610 -0.6626051), wk = 0.0022075 k( 325) = ( 0.5804325 0.0031918 -0.6626051), wk = 0.0022075 k( 326) = ( 0.5759640 0.0142446 -0.6626051), wk = 0.0022075 k( 327) = ( 0.5714956 0.0252974 -0.6626051), wk = 0.0022075 k( 328) = ( 0.5670271 0.0363502 -0.6626051), wk = 0.0022075 k( 329) = ( 0.5625586 0.0474030 -0.6626051), wk = 0.0022075 k( 330) = ( 0.5580901 0.0584558 -0.6626051), wk = 0.0022075 k( 331) = ( 0.5536217 0.0695086 -0.6626051), wk = 0.0022075 k( 332) = ( 0.5491532 0.0805614 -0.6626051), wk = 0.0022075 k( 333) = ( 0.5446847 0.0916142 -0.6626051), wk = 0.0022075 k( 334) = ( 0.5402162 0.1026670 -0.6626051), wk = 0.0022075 k( 335) = ( 0.5357478 0.1137198 -0.6626051), wk = 0.0022075 k( 336) = ( 0.5312793 0.1247726 -0.6626051), wk = 0.0022075 k( 337) = ( 0.5268108 0.1358254 -0.6626051), wk = 0.0022075 k( 338) = ( 0.5223424 0.1468782 -0.6626051), wk = 0.0022075 k( 339) = ( 0.5178739 0.1579310 -0.6626051), wk = 0.0022075 k( 340) = ( 0.5134054 0.1689837 -0.6626051), wk = 0.0022075 k( 341) = ( 0.5089369 0.1800366 -0.6626051), wk = 0.0022075 k( 342) = ( 0.5044685 0.1910894 -0.6626051), wk = 0.0022075 k( 343) = ( 0.5000000 0.2021421 -0.6626051), wk = 0.0022075 k( 344) = ( 0.5000000 0.2021421 -0.6626051), wk = 0.0022075 k( 345) = ( 0.5081922 0.2054541 -0.6554129), wk = 0.0022075 k( 346) = ( 0.5163844 0.2087661 -0.6482207), wk = 0.0022075 k( 347) = ( 0.5245766 0.2120781 -0.6410285), wk = 0.0022075 k( 348) = ( 0.5327688 0.2153901 -0.6338363), wk = 0.0022075 k( 349) = ( 0.5409610 0.2187020 -0.6266441), wk = 0.0022075 k( 350) = ( 0.5491532 0.2220140 -0.6194518), wk = 0.0022075 k( 351) = ( 0.5573454 0.2253260 -0.6122596), wk = 0.0022075 k( 352) = ( 0.5655376 0.2286380 -0.6050674), wk = 0.0022075 k( 353) = ( 0.5737298 0.2319499 -0.5978752), wk = 0.0022075 k( 354) = ( 0.5819220 0.2352619 -0.5906830), wk = 0.0022075 k( 355) = ( 0.5901142 0.2385739 -0.5834909), wk = 0.0022075 k( 356) = ( 0.5983064 0.2418859 -0.5762987), wk = 0.0022075 k( 357) = ( 0.6064986 0.2451979 -0.5691064), wk = 0.0022075 k( 358) = ( 0.6146908 0.2485098 -0.5619142), wk = 0.0022075 k( 359) = ( 0.6228830 0.2518218 -0.5547220), wk = 0.0022075 k( 360) = ( 0.6310752 0.2551338 -0.5475298), wk = 0.0022075 k( 361) = ( 0.6392674 0.2584458 -0.5403376), wk = 0.0022075 k( 362) = ( 0.6474596 0.2617577 -0.5331454), wk = 0.0022075 k( 363) = ( 0.6474596 0.2617577 -0.5331454), wk = 0.0022075 k( 364) = ( 0.6448726 0.2607119 -0.5215208), wk = 0.0022075 k( 365) = ( 0.6422856 0.2596660 -0.5098961), wk = 0.0022075 k( 366) = ( 0.6396985 0.2586201 -0.4982715), wk = 0.0022075 k( 367) = ( 0.6371115 0.2575742 -0.4866468), wk = 0.0022075 k( 368) = ( 0.6345245 0.2565283 -0.4750222), wk = 0.0022075 k( 369) = ( 0.6319375 0.2554824 -0.4633975), wk = 0.0022075 k( 370) = ( 0.6293505 0.2544365 -0.4517729), wk = 0.0022075 k( 371) = ( 0.6267635 0.2533906 -0.4401482), wk = 0.0022075 k( 372) = ( 0.6241765 0.2523448 -0.4285236), wk = 0.0022075 k( 373) = ( 0.6215895 0.2512989 -0.4168989), wk = 0.0022075 k( 374) = ( 0.6190025 0.2502530 -0.4052743), wk = 0.0022075 k( 375) = ( 0.6164155 0.2492071 -0.3936496), wk = 0.0022075 k( 376) = ( 0.6138284 0.2481612 -0.3820250), wk = 0.0022075 k( 377) = ( 0.6112414 0.2471153 -0.3704003), wk = 0.0022075 k( 378) = ( 0.6086544 0.2460694 -0.3587757), wk = 0.0022075 k( 379) = ( 0.6060674 0.2450235 -0.3471510), wk = 0.0022075 k( 380) = ( 0.6034804 0.2439777 -0.3355264), wk = 0.0022075 k( 381) = ( 0.6008934 0.2429318 -0.3239017), wk = 0.0022075 k( 382) = ( 0.5983064 0.2418859 -0.3122771), wk = 0.0022075 k( 383) = ( 0.5957194 0.2408400 -0.3006524), wk = 0.0022075 k( 384) = ( 0.5931324 0.2397941 -0.2890278), wk = 0.0022075 k( 385) = ( 0.5905454 0.2387482 -0.2774031), wk = 0.0022075 k( 386) = ( 0.5879583 0.2377023 -0.2657785), wk = 0.0022075 k( 387) = ( 0.5853713 0.2366564 -0.2541538), wk = 0.0022075 k( 388) = ( 0.5827843 0.2356106 -0.2425292), wk = 0.0022075 k( 389) = ( 0.5801973 0.2345647 -0.2309045), wk = 0.0022075 k( 390) = ( 0.5776103 0.2335188 -0.2192799), wk = 0.0022075 k( 391) = ( 0.5750233 0.2324729 -0.2076552), wk = 0.0022075 k( 392) = ( 0.5724363 0.2314270 -0.1960306), wk = 0.0022075 k( 393) = ( 0.5698493 0.2303811 -0.1844059), wk = 0.0022075 k( 394) = ( 0.5672623 0.2293352 -0.1727813), wk = 0.0022075 k( 395) = ( 0.5646753 0.2282893 -0.1611566), wk = 0.0022075 k( 396) = ( 0.5620882 0.2272435 -0.1495320), wk = 0.0022075 k( 397) = ( 0.5595012 0.2261976 -0.1379073), wk = 0.0022075 k( 398) = ( 0.5569142 0.2251517 -0.1262827), wk = 0.0022075 k( 399) = ( 0.5543272 0.2241058 -0.1146580), wk = 0.0022075 k( 400) = ( 0.5517402 0.2230599 -0.1030334), wk = 0.0022075 k( 401) = ( 0.5491532 0.2220140 -0.0914087), wk = 0.0022075 k( 402) = ( 0.5465662 0.2209681 -0.0797841), wk = 0.0022075 k( 403) = ( 0.5439792 0.2199222 -0.0681594), wk = 0.0022075 k( 404) = ( 0.5413922 0.2188763 -0.0565348), wk = 0.0022075 k( 405) = ( 0.5388051 0.2178305 -0.0449101), wk = 0.0022075 k( 406) = ( 0.5362181 0.2167846 -0.0332855), wk = 0.0022075 k( 407) = ( 0.5336311 0.2157387 -0.0216608), wk = 0.0022075 k( 408) = ( 0.5310441 0.2146928 -0.0100362), wk = 0.0022075 k( 409) = ( 0.5284571 0.2136469 0.0015885), wk = 0.0022075 k( 410) = ( 0.5258701 0.2126010 0.0132131), wk = 0.0022075 k( 411) = ( 0.5232831 0.2115551 0.0248378), wk = 0.0022075 k( 412) = ( 0.5206961 0.2105092 0.0364624), wk = 0.0022075 k( 413) = ( 0.5181091 0.2094634 0.0480871), wk = 0.0022075 k( 414) = ( 0.5155221 0.2084175 0.0597117), wk = 0.0022075 k( 415) = ( 0.5129350 0.2073716 0.0713364), wk = 0.0022075 k( 416) = ( 0.5103480 0.2063257 0.0829610), wk = 0.0022075 k( 417) = ( 0.5077610 0.2052798 0.0945857), wk = 0.0022075 k( 418) = ( 0.5051740 0.2042339 0.1062103), wk = 0.0022075 k( 419) = ( 0.5025870 0.2031880 0.1178350), wk = 0.0022075 k( 420) = ( 0.5000000 0.2021421 0.1294596), wk = 0.0022075 k( 421) = ( 0.5000000 -0.5173057 -0.3313025), wk = 0.0022075 k( 422) = ( 0.5092162 -0.5109887 -0.3272569), wk = 0.0022075 k( 423) = ( 0.5184325 -0.5046718 -0.3232113), wk = 0.0022075 k( 424) = ( 0.5276487 -0.4983548 -0.3191657), wk = 0.0022075 k( 425) = ( 0.5368649 -0.4920379 -0.3151201), wk = 0.0022075 k( 426) = ( 0.5460811 -0.4857209 -0.3110745), wk = 0.0022075 k( 427) = ( 0.5552973 -0.4794040 -0.3070288), wk = 0.0022075 k( 428) = ( 0.5645136 -0.4730871 -0.3029832), wk = 0.0022075 k( 429) = ( 0.5737298 -0.4667701 -0.2989376), wk = 0.0022075 k( 430) = ( 0.5829460 -0.4604532 -0.2948920), wk = 0.0022075 k( 431) = ( 0.5921622 -0.4541362 -0.2908464), wk = 0.0022075 k( 432) = ( 0.6013785 -0.4478193 -0.2868008), wk = 0.0022075 k( 433) = ( 0.6105947 -0.4415023 -0.2827552), wk = 0.0022075 k( 434) = ( 0.6198109 -0.4351854 -0.2787096), wk = 0.0022075 k( 435) = ( 0.6290271 -0.4288685 -0.2746639), wk = 0.0022075 k( 436) = ( 0.6382434 -0.4225515 -0.2706183), wk = 0.0022075 k( 437) = ( 0.6474596 -0.4162346 -0.2665727), wk = 0.0022075 k( 438) = ( 0.6566758 -0.4099176 -0.2625271), wk = 0.0022075 k( 439) = ( 0.6658920 -0.4036007 -0.2584815), wk = 0.0022075 k( 440) = ( 0.6751083 -0.3972838 -0.2544359), wk = 0.0022075 k( 441) = ( 0.6843245 -0.3909668 -0.2503903), wk = 0.0022075 k( 442) = ( 0.6935407 -0.3846499 -0.2463446), wk = 0.0022075 k( 443) = ( 0.7027569 -0.3783329 -0.2422990), wk = 0.0022075 k( 444) = ( 0.7119732 -0.3720160 -0.2382534), wk = 0.0022075 k( 445) = ( 0.7211894 -0.3656991 -0.2342078), wk = 0.0022075 k( 446) = ( 0.7304056 -0.3593821 -0.2301622), wk = 0.0022075 k( 447) = ( 0.7396218 -0.3530652 -0.2261166), wk = 0.0022075 k( 448) = ( 0.7488381 -0.3467482 -0.2220710), wk = 0.0022075 k( 449) = ( 0.7580543 -0.3404313 -0.2180254), wk = 0.0022075 k( 450) = ( 0.7672705 -0.3341143 -0.2139797), wk = 0.0022075 k( 451) = ( 0.7764867 -0.3277974 -0.2099341), wk = 0.0022075 k( 452) = ( 0.7857029 -0.3214804 -0.2058885), wk = 0.0022075 k( 453) = ( 0.7949192 -0.3151635 -0.2018429), wk = 0.0022075 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022075 k( 2) = ( 0.0075758 -0.0000000 -0.0000000), wk = 0.0022075 k( 3) = ( 0.0151515 -0.0000000 -0.0000000), wk = 0.0022075 k( 4) = ( 0.0227273 0.0000000 -0.0000000), wk = 0.0022075 k( 5) = ( 0.0303030 -0.0000000 0.0000000), wk = 0.0022075 k( 6) = ( 0.0378788 0.0000000 0.0000000), wk = 0.0022075 k( 7) = ( 0.0454546 -0.0000000 0.0000000), wk = 0.0022075 k( 8) = ( 0.0530303 -0.0000000 -0.0000000), wk = 0.0022075 k( 9) = ( 0.0606061 -0.0000000 0.0000000), wk = 0.0022075 k( 10) = ( 0.0681818 0.0000000 0.0000000), wk = 0.0022075 k( 11) = ( 0.0757576 0.0000000 0.0000000), wk = 0.0022075 k( 12) = ( 0.0833333 -0.0000000 -0.0000000), wk = 0.0022075 k( 13) = ( 0.0909091 0.0000000 -0.0000000), wk = 0.0022075 k( 14) = ( 0.0984848 0.0000000 0.0000000), wk = 0.0022075 k( 15) = ( 0.1060606 -0.0000000 -0.0000000), wk = 0.0022075 k( 16) = ( 0.1136364 -0.0000000 -0.0000000), wk = 0.0022075 k( 17) = ( 0.1212121 -0.0000000 0.0000000), wk = 0.0022075 k( 18) = ( 0.1287879 0.0000000 0.0000000), wk = 0.0022075 k( 19) = ( 0.1363636 0.0000000 0.0000000), wk = 0.0022075 k( 20) = ( 0.1439394 0.0000000 0.0000000), wk = 0.0022075 k( 21) = ( 0.1515151 0.0000000 0.0000000), wk = 0.0022075 k( 22) = ( 0.1590909 -0.0000000 -0.0000000), wk = 0.0022075 k( 23) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0022075 k( 24) = ( 0.1742424 -0.0000000 -0.0000000), wk = 0.0022075 k( 25) = ( 0.1818182 0.0000000 -0.0000000), wk = 0.0022075 k( 26) = ( 0.1893939 0.0000000 -0.0000000), wk = 0.0022075 k( 27) = ( 0.1969697 0.0000000 0.0000000), wk = 0.0022075 k( 28) = ( 0.2045454 0.0000000 0.0000000), wk = 0.0022075 k( 29) = ( 0.2121212 0.0000000 0.0000000), wk = 0.0022075 k( 30) = ( 0.2196970 -0.0000000 -0.0000000), wk = 0.0022075 k( 31) = ( 0.2272727 -0.0000000 -0.0000000), wk = 0.0022075 k( 32) = ( 0.2348485 -0.0000000 -0.0000000), wk = 0.0022075 k( 33) = ( 0.2424242 -0.0000000 0.0000000), wk = 0.0022075 k( 34) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0022075 k( 35) = ( 0.2575758 0.0000000 0.0000000), wk = 0.0022075 k( 36) = ( 0.2651515 -0.0000000 -0.0000000), wk = 0.0022075 k( 37) = ( 0.2727273 -0.0000000 -0.0000000), wk = 0.0022075 k( 38) = ( 0.2803030 -0.0000000 0.0000000), wk = 0.0022075 k( 39) = ( 0.2878788 -0.0000000 -0.0000000), wk = 0.0022075 k( 40) = ( 0.2954545 -0.0000000 -0.0000000), wk = 0.0022075 k( 41) = ( 0.3030303 0.0000000 0.0000000), wk = 0.0022075 k( 42) = ( 0.3106061 0.0000000 -0.0000000), wk = 0.0022075 k( 43) = ( 0.3181818 -0.0000000 -0.0000000), wk = 0.0022075 k( 44) = ( 0.3257576 -0.0000000 0.0000000), wk = 0.0022075 k( 45) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0022075 k( 46) = ( 0.3409091 -0.0000000 0.0000000), wk = 0.0022075 k( 47) = ( 0.3484849 0.0000000 0.0000000), wk = 0.0022075 k( 48) = ( 0.3560606 0.0000000 -0.0000000), wk = 0.0022075 k( 49) = ( 0.3636364 0.0000000 -0.0000000), wk = 0.0022075 k( 50) = ( 0.3712121 -0.0000000 0.0000000), wk = 0.0022075 k( 51) = ( 0.3787879 0.0000000 -0.0000000), wk = 0.0022075 k( 52) = ( 0.3863636 -0.0000000 0.0000000), wk = 0.0022075 k( 53) = ( 0.3939394 -0.0000000 -0.0000000), wk = 0.0022075 k( 54) = ( 0.4015151 -0.0000000 0.0000000), wk = 0.0022075 k( 55) = ( 0.4090909 0.0000000 -0.0000000), wk = 0.0022075 k( 56) = ( 0.4166667 -0.0000000 -0.0000000), wk = 0.0022075 k( 57) = ( 0.4242424 0.0000000 0.0000000), wk = 0.0022075 k( 58) = ( 0.4318182 0.0000000 0.0000000), wk = 0.0022075 k( 59) = ( 0.4393939 -0.0000000 -0.0000000), wk = 0.0022075 k( 60) = ( 0.4469697 0.0000000 -0.0000000), wk = 0.0022075 k( 61) = ( 0.4545455 0.0000000 -0.0000000), wk = 0.0022075 k( 62) = ( 0.4621212 -0.0000000 -0.0000000), wk = 0.0022075 k( 63) = ( 0.4696970 0.0000000 0.0000000), wk = 0.0022075 k( 64) = ( 0.4772727 0.0000000 -0.0000000), wk = 0.0022075 k( 65) = ( 0.4848485 -0.0000000 0.0000000), wk = 0.0022075 k( 66) = ( 0.4924242 0.0000000 -0.0000000), wk = 0.0022075 k( 67) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0022075 k( 68) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0022075 k( 69) = ( 0.5000000 0.0044583 -0.0044583), wk = 0.0022075 k( 70) = ( 0.5000000 0.0089166 -0.0089166), wk = 0.0022075 k( 71) = ( 0.5000000 0.0133748 -0.0133748), wk = 0.0022075 k( 72) = ( 0.5000000 0.0178331 -0.0178331), wk = 0.0022075 k( 73) = ( 0.5000000 0.0222914 -0.0222914), wk = 0.0022075 k( 74) = ( 0.5000000 0.0267497 -0.0267497), wk = 0.0022075 k( 75) = ( 0.5000000 0.0312079 -0.0312080), wk = 0.0022075 k( 76) = ( 0.5000000 0.0356662 -0.0356662), wk = 0.0022075 k( 77) = ( 0.5000000 0.0401245 -0.0401245), wk = 0.0022075 k( 78) = ( 0.5000000 0.0445828 -0.0445828), wk = 0.0022075 k( 79) = ( 0.5000000 0.0490411 -0.0490411), wk = 0.0022075 k( 80) = ( 0.5000000 0.0534994 -0.0534994), wk = 0.0022075 k( 81) = ( 0.5000000 0.0579576 -0.0579576), wk = 0.0022075 k( 82) = ( 0.5000000 0.0624159 -0.0624159), wk = 0.0022075 k( 83) = ( 0.5000000 0.0668742 -0.0668742), wk = 0.0022075 k( 84) = ( 0.5000000 0.0713325 -0.0713325), wk = 0.0022075 k( 85) = ( 0.5000000 0.0757907 -0.0757907), wk = 0.0022075 k( 86) = ( 0.5000000 0.0802490 -0.0802490), wk = 0.0022075 k( 87) = ( 0.5000000 0.0847073 -0.0847073), wk = 0.0022075 k( 88) = ( 0.5000000 0.0891656 -0.0891656), wk = 0.0022075 k( 89) = ( 0.5000000 0.0936239 -0.0936239), wk = 0.0022075 k( 90) = ( 0.5000000 0.0980821 -0.0980821), wk = 0.0022075 k( 91) = ( 0.5000000 0.1025404 -0.1025404), wk = 0.0022075 k( 92) = ( 0.5000000 0.1069987 -0.1069987), wk = 0.0022075 k( 93) = ( 0.5000000 0.1114570 -0.1114570), wk = 0.0022075 k( 94) = ( 0.5000000 0.1159152 -0.1159152), wk = 0.0022075 k( 95) = ( 0.5000000 0.1203735 -0.1203735), wk = 0.0022075 k( 96) = ( 0.5000000 0.1248318 -0.1248318), wk = 0.0022075 k( 97) = ( 0.5000000 0.1292901 -0.1292901), wk = 0.0022075 k( 98) = ( 0.5000000 0.1337484 -0.1337484), wk = 0.0022075 k( 99) = ( 0.5000000 0.1382067 -0.1382066), wk = 0.0022075 k( 100) = ( 0.5000000 0.1426649 -0.1426649), wk = 0.0022075 k( 101) = ( 0.5000000 0.1471232 -0.1471232), wk = 0.0022075 k( 102) = ( 0.5000000 0.1515815 -0.1515815), wk = 0.0022075 k( 103) = ( 0.5000000 0.1560398 -0.1560398), wk = 0.0022075 k( 104) = ( 0.5000000 0.1604980 -0.1604980), wk = 0.0022075 k( 105) = ( 0.5000000 0.1649563 -0.1649563), wk = 0.0022075 k( 106) = ( 0.5000000 0.1694146 -0.1694146), wk = 0.0022075 k( 107) = ( 0.5000000 0.1738729 -0.1738729), wk = 0.0022075 k( 108) = ( 0.5000000 0.1783312 -0.1783312), wk = 0.0022075 k( 109) = ( 0.5000000 0.1827894 -0.1827894), wk = 0.0022075 k( 110) = ( 0.5000000 0.1872477 -0.1872477), wk = 0.0022075 k( 111) = ( 0.5000000 0.1917060 -0.1917060), wk = 0.0022075 k( 112) = ( 0.5000000 0.1961643 -0.1961643), wk = 0.0022075 k( 113) = ( 0.5000000 0.2006226 -0.2006225), wk = 0.0022075 k( 114) = ( 0.5000000 0.2050808 -0.2050808), wk = 0.0022075 k( 115) = ( 0.7949192 0.5000000 0.2050808), wk = 0.0022075 k( 116) = ( 0.7904507 0.5000000 0.2095493), wk = 0.0022075 k( 117) = ( 0.7859822 0.5000000 0.2140178), wk = 0.0022075 k( 118) = ( 0.7815138 0.5000000 0.2184862), wk = 0.0022075 k( 119) = ( 0.7770453 0.5000000 0.2229547), wk = 0.0022075 k( 120) = ( 0.7725768 0.5000000 0.2274232), wk = 0.0022075 k( 121) = ( 0.7681083 0.5000000 0.2318917), wk = 0.0022075 k( 122) = ( 0.7636399 0.5000000 0.2363601), wk = 0.0022075 k( 123) = ( 0.7591714 0.5000000 0.2408286), wk = 0.0022075 k( 124) = ( 0.7547029 0.5000000 0.2452971), wk = 0.0022075 k( 125) = ( 0.7502344 0.5000000 0.2497656), wk = 0.0022075 k( 126) = ( 0.7457660 0.5000000 0.2542340), wk = 0.0022075 k( 127) = ( 0.7412975 0.5000000 0.2587025), wk = 0.0022075 k( 128) = ( 0.7368290 0.5000000 0.2631710), wk = 0.0022075 k( 129) = ( 0.7323606 0.5000000 0.2676394), wk = 0.0022075 k( 130) = ( 0.7278921 0.5000000 0.2721079), wk = 0.0022075 k( 131) = ( 0.7234236 0.5000000 0.2765764), wk = 0.0022075 k( 132) = ( 0.7189551 0.5000000 0.2810449), wk = 0.0022075 k( 133) = ( 0.7144867 0.5000000 0.2855133), wk = 0.0022075 k( 134) = ( 0.7100182 0.5000000 0.2899818), wk = 0.0022075 k( 135) = ( 0.7055497 0.5000000 0.2944503), wk = 0.0022075 k( 136) = ( 0.7010812 0.5000000 0.2989188), wk = 0.0022075 k( 137) = ( 0.6966128 0.5000000 0.3033872), wk = 0.0022075 k( 138) = ( 0.6921443 0.5000000 0.3078557), wk = 0.0022075 k( 139) = ( 0.6876758 0.5000000 0.3123242), wk = 0.0022075 k( 140) = ( 0.6832074 0.5000000 0.3167926), wk = 0.0022075 k( 141) = ( 0.6787389 0.5000000 0.3212611), wk = 0.0022075 k( 142) = ( 0.6742704 0.5000000 0.3257296), wk = 0.0022075 k( 143) = ( 0.6698019 0.5000000 0.3301980), wk = 0.0022075 k( 144) = ( 0.6653335 0.5000000 0.3346665), wk = 0.0022075 k( 145) = ( 0.6608650 0.5000000 0.3391350), wk = 0.0022075 k( 146) = ( 0.6563965 0.5000000 0.3436035), wk = 0.0022075 k( 147) = ( 0.6519281 0.5000000 0.3480719), wk = 0.0022075 k( 148) = ( 0.6474596 0.5000000 0.3525404), wk = 0.0022075 k( 149) = ( 0.6429911 0.5000000 0.3570089), wk = 0.0022075 k( 150) = ( 0.6385226 0.5000000 0.3614774), wk = 0.0022075 k( 151) = ( 0.6340542 0.5000000 0.3659458), wk = 0.0022075 k( 152) = ( 0.6295857 0.5000000 0.3704143), wk = 0.0022075 k( 153) = ( 0.6251172 0.5000000 0.3748828), wk = 0.0022075 k( 154) = ( 0.6206487 0.5000000 0.3793513), wk = 0.0022075 k( 155) = ( 0.6161803 0.5000000 0.3838197), wk = 0.0022075 k( 156) = ( 0.6117118 0.5000000 0.3882882), wk = 0.0022075 k( 157) = ( 0.6072433 0.5000000 0.3927567), wk = 0.0022075 k( 158) = ( 0.6027749 0.5000000 0.3972251), wk = 0.0022075 k( 159) = ( 0.5983064 0.5000000 0.4016936), wk = 0.0022075 k( 160) = ( 0.5938379 0.5000000 0.4061621), wk = 0.0022075 k( 161) = ( 0.5893694 0.5000000 0.4106305), wk = 0.0022075 k( 162) = ( 0.5849010 0.5000000 0.4150990), wk = 0.0022075 k( 163) = ( 0.5804325 0.5000000 0.4195675), wk = 0.0022075 k( 164) = ( 0.5759640 0.5000000 0.4240360), wk = 0.0022075 k( 165) = ( 0.5714956 0.5000000 0.4285044), wk = 0.0022075 k( 166) = ( 0.5670271 0.5000000 0.4329729), wk = 0.0022075 k( 167) = ( 0.5625586 0.5000000 0.4374414), wk = 0.0022075 k( 168) = ( 0.5580901 0.5000000 0.4419099), wk = 0.0022075 k( 169) = ( 0.5536217 0.5000000 0.4463783), wk = 0.0022075 k( 170) = ( 0.5491532 0.5000000 0.4508468), wk = 0.0022075 k( 171) = ( 0.5446847 0.5000000 0.4553153), wk = 0.0022075 k( 172) = ( 0.5402162 0.5000000 0.4597837), wk = 0.0022075 k( 173) = ( 0.5357478 0.5000000 0.4642522), wk = 0.0022075 k( 174) = ( 0.5312793 0.5000000 0.4687207), wk = 0.0022075 k( 175) = ( 0.5268108 0.5000000 0.4731892), wk = 0.0022075 k( 176) = ( 0.5223424 0.5000000 0.4776576), wk = 0.0022075 k( 177) = ( 0.5178739 0.5000000 0.4821261), wk = 0.0022075 k( 178) = ( 0.5134054 0.5000000 0.4865946), wk = 0.0022075 k( 179) = ( 0.5089369 0.5000000 0.4910631), wk = 0.0022075 k( 180) = ( 0.5044685 0.5000000 0.4955315), wk = 0.0022075 k( 181) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0022075 k( 182) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0022075 k( 183) = ( 0.4893617 0.4893617 0.4893617), wk = 0.0022075 k( 184) = ( 0.4787234 0.4787234 0.4787234), wk = 0.0022075 k( 185) = ( 0.4680851 0.4680851 0.4680851), wk = 0.0022075 k( 186) = ( 0.4574468 0.4574468 0.4574468), wk = 0.0022075 k( 187) = ( 0.4468085 0.4468085 0.4468085), wk = 0.0022075 k( 188) = ( 0.4361702 0.4361702 0.4361702), wk = 0.0022075 k( 189) = ( 0.4255319 0.4255319 0.4255319), wk = 0.0022075 k( 190) = ( 0.4148936 0.4148936 0.4148936), wk = 0.0022075 k( 191) = ( 0.4042553 0.4042553 0.4042553), wk = 0.0022075 k( 192) = ( 0.3936170 0.3936170 0.3936170), wk = 0.0022075 k( 193) = ( 0.3829787 0.3829787 0.3829787), wk = 0.0022075 k( 194) = ( 0.3723404 0.3723404 0.3723404), wk = 0.0022075 k( 195) = ( 0.3617021 0.3617021 0.3617021), wk = 0.0022075 k( 196) = ( 0.3510638 0.3510638 0.3510638), wk = 0.0022075 k( 197) = ( 0.3404255 0.3404255 0.3404255), wk = 0.0022075 k( 198) = ( 0.3297872 0.3297872 0.3297872), wk = 0.0022075 k( 199) = ( 0.3191489 0.3191489 0.3191489), wk = 0.0022075 k( 200) = ( 0.3085106 0.3085106 0.3085106), wk = 0.0022075 k( 201) = ( 0.2978723 0.2978723 0.2978723), wk = 0.0022075 k( 202) = ( 0.2872340 0.2872340 0.2872340), wk = 0.0022075 k( 203) = ( 0.2765957 0.2765957 0.2765957), wk = 0.0022075 k( 204) = ( 0.2659574 0.2659574 0.2659574), wk = 0.0022075 k( 205) = ( 0.2553191 0.2553191 0.2553191), wk = 0.0022075 k( 206) = ( 0.2446809 0.2446809 0.2446808), wk = 0.0022075 k( 207) = ( 0.2340425 0.2340425 0.2340425), wk = 0.0022075 k( 208) = ( 0.2234043 0.2234043 0.2234043), wk = 0.0022075 k( 209) = ( 0.2127660 0.2127660 0.2127660), wk = 0.0022075 k( 210) = ( 0.2021277 0.2021277 0.2021277), wk = 0.0022075 k( 211) = ( 0.1914894 0.1914894 0.1914894), wk = 0.0022075 k( 212) = ( 0.1808511 0.1808511 0.1808511), wk = 0.0022075 k( 213) = ( 0.1702128 0.1702128 0.1702128), wk = 0.0022075 k( 214) = ( 0.1595745 0.1595745 0.1595745), wk = 0.0022075 k( 215) = ( 0.1489362 0.1489362 0.1489362), wk = 0.0022075 k( 216) = ( 0.1382979 0.1382979 0.1382979), wk = 0.0022075 k( 217) = ( 0.1276596 0.1276596 0.1276596), wk = 0.0022075 k( 218) = ( 0.1170213 0.1170213 0.1170213), wk = 0.0022075 k( 219) = ( 0.1063830 0.1063830 0.1063830), wk = 0.0022075 k( 220) = ( 0.0957447 0.0957447 0.0957447), wk = 0.0022075 k( 221) = ( 0.0851064 0.0851064 0.0851064), wk = 0.0022075 k( 222) = ( 0.0744681 0.0744681 0.0744681), wk = 0.0022075 k( 223) = ( 0.0638298 0.0638298 0.0638298), wk = 0.0022075 k( 224) = ( 0.0531915 0.0531915 0.0531915), wk = 0.0022075 k( 225) = ( 0.0425532 0.0425532 0.0425532), wk = 0.0022075 k( 226) = ( 0.0319149 0.0319149 0.0319149), wk = 0.0022075 k( 227) = ( 0.0212766 0.0212766 0.0212766), wk = 0.0022075 k( 228) = ( 0.0106383 0.0106383 0.0106383), wk = 0.0022075 k( 229) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022075 k( 230) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022075 k( 231) = ( 0.0044625 0.0000000 -0.0044625), wk = 0.0022075 k( 232) = ( 0.0089251 0.0000000 -0.0089251), wk = 0.0022075 k( 233) = ( 0.0133876 -0.0000000 -0.0133876), wk = 0.0022075 k( 234) = ( 0.0178501 -0.0000000 -0.0178501), wk = 0.0022075 k( 235) = ( 0.0223127 0.0000000 -0.0223127), wk = 0.0022075 k( 236) = ( 0.0267752 -0.0000000 -0.0267752), wk = 0.0022075 k( 237) = ( 0.0312378 -0.0000000 -0.0312378), wk = 0.0022075 k( 238) = ( 0.0357003 -0.0000000 -0.0357003), wk = 0.0022075 k( 239) = ( 0.0401628 -0.0000000 -0.0401628), wk = 0.0022075 k( 240) = ( 0.0446254 0.0000000 -0.0446254), wk = 0.0022075 k( 241) = ( 0.0490879 0.0000000 -0.0490879), wk = 0.0022075 k( 242) = ( 0.0535504 -0.0000000 -0.0535504), wk = 0.0022075 k( 243) = ( 0.0580130 -0.0000000 -0.0580130), wk = 0.0022075 k( 244) = ( 0.0624755 -0.0000000 -0.0624755), wk = 0.0022075 k( 245) = ( 0.0669380 0.0000000 -0.0669380), wk = 0.0022075 k( 246) = ( 0.0714006 -0.0000000 -0.0714006), wk = 0.0022075 k( 247) = ( 0.0758631 -0.0000000 -0.0758631), wk = 0.0022075 k( 248) = ( 0.0803257 -0.0000000 -0.0803257), wk = 0.0022075 k( 249) = ( 0.0847882 -0.0000000 -0.0847882), wk = 0.0022075 k( 250) = ( 0.0892507 0.0000000 -0.0892507), wk = 0.0022075 k( 251) = ( 0.0937133 -0.0000000 -0.0937133), wk = 0.0022075 k( 252) = ( 0.0981758 0.0000000 -0.0981758), wk = 0.0022075 k( 253) = ( 0.1026384 0.0000000 -0.1026383), wk = 0.0022075 k( 254) = ( 0.1071009 -0.0000000 -0.1071009), wk = 0.0022075 k( 255) = ( 0.1115634 0.0000000 -0.1115634), wk = 0.0022075 k( 256) = ( 0.1160260 -0.0000000 -0.1160260), wk = 0.0022075 k( 257) = ( 0.1204885 -0.0000000 -0.1204885), wk = 0.0022075 k( 258) = ( 0.1249510 -0.0000000 -0.1249510), wk = 0.0022075 k( 259) = ( 0.1294136 0.0000000 -0.1294136), wk = 0.0022075 k( 260) = ( 0.1338761 -0.0000000 -0.1338761), wk = 0.0022075 k( 261) = ( 0.1383386 0.0000000 -0.1383386), wk = 0.0022075 k( 262) = ( 0.1428012 -0.0000000 -0.1428012), wk = 0.0022075 k( 263) = ( 0.1472637 0.0000000 -0.1472637), wk = 0.0022075 k( 264) = ( 0.1517263 -0.0000000 -0.1517263), wk = 0.0022075 k( 265) = ( 0.1561888 0.0000000 -0.1561888), wk = 0.0022075 k( 266) = ( 0.1606513 -0.0000000 -0.1606513), wk = 0.0022075 k( 267) = ( 0.1651139 0.0000000 -0.1651139), wk = 0.0022075 k( 268) = ( 0.1695764 -0.0000000 -0.1695764), wk = 0.0022075 k( 269) = ( 0.1740389 0.0000000 -0.1740389), wk = 0.0022075 k( 270) = ( 0.1785015 0.0000000 -0.1785015), wk = 0.0022075 k( 271) = ( 0.1829640 -0.0000000 -0.1829640), wk = 0.0022075 k( 272) = ( 0.1874265 0.0000000 -0.1874265), wk = 0.0022075 k( 273) = ( 0.1918891 -0.0000000 -0.1918891), wk = 0.0022075 k( 274) = ( 0.1963516 0.0000000 -0.1963516), wk = 0.0022075 k( 275) = ( 0.2008142 -0.0000000 -0.2008142), wk = 0.0022075 k( 276) = ( 0.2052767 0.0000000 -0.2052767), wk = 0.0022075 k( 277) = ( 0.2097392 -0.0000000 -0.2097392), wk = 0.0022075 k( 278) = ( 0.2142018 0.0000000 -0.2142018), wk = 0.0022075 k( 279) = ( 0.2186643 0.0000000 -0.2186643), wk = 0.0022075 k( 280) = ( 0.2231268 0.0000000 -0.2231268), wk = 0.0022075 k( 281) = ( 0.2275894 0.0000000 -0.2275894), wk = 0.0022075 k( 282) = ( 0.2320519 -0.0000000 -0.2320519), wk = 0.0022075 k( 283) = ( 0.2365145 -0.0000000 -0.2365145), wk = 0.0022075 k( 284) = ( 0.2409770 -0.0000000 -0.2409770), wk = 0.0022075 k( 285) = ( 0.2454395 0.0000000 -0.2454395), wk = 0.0022075 k( 286) = ( 0.2499021 0.0000000 -0.2499021), wk = 0.0022075 k( 287) = ( 0.2543646 -0.0000000 -0.2543646), wk = 0.0022075 k( 288) = ( 0.2588271 0.0000000 -0.2588271), wk = 0.0022075 k( 289) = ( 0.2632897 -0.0000000 -0.2632897), wk = 0.0022075 k( 290) = ( 0.2677522 -0.0000000 -0.2677522), wk = 0.0022075 k( 291) = ( 0.2722148 0.0000000 -0.2722147), wk = 0.0022075 k( 292) = ( 0.2766773 -0.0000000 -0.2766773), wk = 0.0022075 k( 293) = ( 0.2811398 -0.0000000 -0.2811398), wk = 0.0022075 k( 294) = ( 0.2856024 -0.0000000 -0.2856024), wk = 0.0022075 k( 295) = ( 0.2900649 0.0000000 -0.2900649), wk = 0.0022075 k( 296) = ( 0.2945274 0.0000000 -0.2945274), wk = 0.0022075 k( 297) = ( 0.2989900 -0.0000000 -0.2989900), wk = 0.0022075 k( 298) = ( 0.3034525 0.0000000 -0.3034525), wk = 0.0022075 k( 299) = ( 0.3079151 -0.0000000 -0.3079151), wk = 0.0022075 k( 300) = ( 0.3123776 0.0000000 -0.3123776), wk = 0.0022075 k( 301) = ( 0.3168401 -0.0000000 -0.3168401), wk = 0.0022075 k( 302) = ( 0.3213027 -0.0000000 -0.3213027), wk = 0.0022075 k( 303) = ( 0.3257652 -0.0000000 -0.3257652), wk = 0.0022075 k( 304) = ( 0.3302277 -0.0000000 -0.3302277), wk = 0.0022075 k( 305) = ( 0.3346903 0.0000000 -0.3346903), wk = 0.0022075 k( 306) = ( 0.3391528 -0.0000000 -0.3391528), wk = 0.0022075 k( 307) = ( 0.3436153 0.0000000 -0.3436153), wk = 0.0022075 k( 308) = ( 0.3480779 0.0000000 -0.3480779), wk = 0.0022075 k( 309) = ( 0.3525404 -0.0000000 -0.3525404), wk = 0.0022075 k( 310) = ( 0.6474596 0.3525404 0.0000000), wk = 0.0022075 k( 311) = ( 0.6429911 0.3570089 -0.0000000), wk = 0.0022075 k( 312) = ( 0.6385226 0.3614774 -0.0000000), wk = 0.0022075 k( 313) = ( 0.6340542 0.3659458 -0.0000000), wk = 0.0022075 k( 314) = ( 0.6295857 0.3704143 -0.0000000), wk = 0.0022075 k( 315) = ( 0.6251172 0.3748828 -0.0000000), wk = 0.0022075 k( 316) = ( 0.6206487 0.3793512 0.0000000), wk = 0.0022075 k( 317) = ( 0.6161803 0.3838197 -0.0000000), wk = 0.0022075 k( 318) = ( 0.6117118 0.3882882 -0.0000000), wk = 0.0022075 k( 319) = ( 0.6072433 0.3927567 0.0000000), wk = 0.0022075 k( 320) = ( 0.6027749 0.3972251 -0.0000000), wk = 0.0022075 k( 321) = ( 0.5983064 0.4016936 -0.0000000), wk = 0.0022075 k( 322) = ( 0.5938379 0.4061621 -0.0000000), wk = 0.0022075 k( 323) = ( 0.5893694 0.4106305 0.0000000), wk = 0.0022075 k( 324) = ( 0.5849010 0.4150990 0.0000000), wk = 0.0022075 k( 325) = ( 0.5804325 0.4195675 -0.0000000), wk = 0.0022075 k( 326) = ( 0.5759640 0.4240360 0.0000000), wk = 0.0022075 k( 327) = ( 0.5714956 0.4285044 0.0000000), wk = 0.0022075 k( 328) = ( 0.5670271 0.4329729 -0.0000000), wk = 0.0022075 k( 329) = ( 0.5625586 0.4374414 -0.0000000), wk = 0.0022075 k( 330) = ( 0.5580901 0.4419099 0.0000000), wk = 0.0022075 k( 331) = ( 0.5536217 0.4463783 0.0000000), wk = 0.0022075 k( 332) = ( 0.5491532 0.4508468 0.0000000), wk = 0.0022075 k( 333) = ( 0.5446847 0.4553153 0.0000000), wk = 0.0022075 k( 334) = ( 0.5402162 0.4597837 0.0000000), wk = 0.0022075 k( 335) = ( 0.5357478 0.4642522 -0.0000000), wk = 0.0022075 k( 336) = ( 0.5312793 0.4687207 -0.0000000), wk = 0.0022075 k( 337) = ( 0.5268108 0.4731892 -0.0000000), wk = 0.0022075 k( 338) = ( 0.5223424 0.4776576 -0.0000000), wk = 0.0022075 k( 339) = ( 0.5178739 0.4821261 0.0000000), wk = 0.0022075 k( 340) = ( 0.5134054 0.4865946 0.0000000), wk = 0.0022075 k( 341) = ( 0.5089369 0.4910631 -0.0000000), wk = 0.0022075 k( 342) = ( 0.5044685 0.4955315 0.0000000), wk = 0.0022075 k( 343) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0022075 k( 344) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0022075 k( 345) = ( 0.5081922 0.5081922 0.0113934), wk = 0.0022075 k( 346) = ( 0.5163844 0.5163844 0.0227868), wk = 0.0022075 k( 347) = ( 0.5245766 0.5245766 0.0341801), wk = 0.0022075 k( 348) = ( 0.5327688 0.5327688 0.0455735), wk = 0.0022075 k( 349) = ( 0.5409610 0.5409610 0.0569669), wk = 0.0022075 k( 350) = ( 0.5491532 0.5491532 0.0683603), wk = 0.0022075 k( 351) = ( 0.5573454 0.5573454 0.0797537), wk = 0.0022075 k( 352) = ( 0.5655376 0.5655376 0.0911470), wk = 0.0022075 k( 353) = ( 0.5737298 0.5737298 0.1025404), wk = 0.0022075 k( 354) = ( 0.5819220 0.5819220 0.1139338), wk = 0.0022075 k( 355) = ( 0.5901142 0.5901142 0.1253272), wk = 0.0022075 k( 356) = ( 0.5983064 0.5983064 0.1367205), wk = 0.0022075 k( 357) = ( 0.6064986 0.6064986 0.1481139), wk = 0.0022075 k( 358) = ( 0.6146908 0.6146908 0.1595073), wk = 0.0022075 k( 359) = ( 0.6228830 0.6228830 0.1709007), wk = 0.0022075 k( 360) = ( 0.6310752 0.6310752 0.1822941), wk = 0.0022075 k( 361) = ( 0.6392674 0.6392674 0.1936875), wk = 0.0022075 k( 362) = ( 0.6474596 0.6474596 0.2050808), wk = 0.0022075 k( 363) = ( 0.6474596 0.6474596 0.2050808), wk = 0.0022075 k( 364) = ( 0.6448726 0.6448726 0.2102549), wk = 0.0022075 k( 365) = ( 0.6422856 0.6422856 0.2154289), wk = 0.0022075 k( 366) = ( 0.6396985 0.6396985 0.2206029), wk = 0.0022075 k( 367) = ( 0.6371115 0.6371115 0.2257769), wk = 0.0022075 k( 368) = ( 0.6345245 0.6345245 0.2309509), wk = 0.0022075 k( 369) = ( 0.6319375 0.6319375 0.2361249), wk = 0.0022075 k( 370) = ( 0.6293505 0.6293505 0.2412990), wk = 0.0022075 k( 371) = ( 0.6267635 0.6267635 0.2464730), wk = 0.0022075 k( 372) = ( 0.6241765 0.6241765 0.2516470), wk = 0.0022075 k( 373) = ( 0.6215895 0.6215895 0.2568210), wk = 0.0022075 k( 374) = ( 0.6190025 0.6190025 0.2619951), wk = 0.0022075 k( 375) = ( 0.6164155 0.6164155 0.2671691), wk = 0.0022075 k( 376) = ( 0.6138284 0.6138284 0.2723431), wk = 0.0022075 k( 377) = ( 0.6112414 0.6112414 0.2775171), wk = 0.0022075 k( 378) = ( 0.6086544 0.6086544 0.2826911), wk = 0.0022075 k( 379) = ( 0.6060674 0.6060674 0.2878652), wk = 0.0022075 k( 380) = ( 0.6034804 0.6034804 0.2930392), wk = 0.0022075 k( 381) = ( 0.6008934 0.6008934 0.2982132), wk = 0.0022075 k( 382) = ( 0.5983064 0.5983064 0.3033872), wk = 0.0022075 k( 383) = ( 0.5957194 0.5957194 0.3085612), wk = 0.0022075 k( 384) = ( 0.5931324 0.5931324 0.3137353), wk = 0.0022075 k( 385) = ( 0.5905454 0.5905454 0.3189093), wk = 0.0022075 k( 386) = ( 0.5879583 0.5879583 0.3240833), wk = 0.0022075 k( 387) = ( 0.5853713 0.5853713 0.3292573), wk = 0.0022075 k( 388) = ( 0.5827843 0.5827843 0.3344313), wk = 0.0022075 k( 389) = ( 0.5801973 0.5801973 0.3396054), wk = 0.0022075 k( 390) = ( 0.5776103 0.5776103 0.3447794), wk = 0.0022075 k( 391) = ( 0.5750233 0.5750233 0.3499534), wk = 0.0022075 k( 392) = ( 0.5724363 0.5724363 0.3551274), wk = 0.0022075 k( 393) = ( 0.5698493 0.5698493 0.3603014), wk = 0.0022075 k( 394) = ( 0.5672623 0.5672623 0.3654755), wk = 0.0022075 k( 395) = ( 0.5646753 0.5646753 0.3706495), wk = 0.0022075 k( 396) = ( 0.5620882 0.5620882 0.3758235), wk = 0.0022075 k( 397) = ( 0.5595012 0.5595012 0.3809975), wk = 0.0022075 k( 398) = ( 0.5569142 0.5569142 0.3861715), wk = 0.0022075 k( 399) = ( 0.5543272 0.5543272 0.3913456), wk = 0.0022075 k( 400) = ( 0.5517402 0.5517402 0.3965196), wk = 0.0022075 k( 401) = ( 0.5491532 0.5491532 0.4016936), wk = 0.0022075 k( 402) = ( 0.5465662 0.5465662 0.4068676), wk = 0.0022075 k( 403) = ( 0.5439792 0.5439792 0.4120416), wk = 0.0022075 k( 404) = ( 0.5413922 0.5413922 0.4172157), wk = 0.0022075 k( 405) = ( 0.5388051 0.5388051 0.4223897), wk = 0.0022075 k( 406) = ( 0.5362181 0.5362181 0.4275637), wk = 0.0022075 k( 407) = ( 0.5336311 0.5336311 0.4327377), wk = 0.0022075 k( 408) = ( 0.5310441 0.5310441 0.4379117), wk = 0.0022075 k( 409) = ( 0.5284571 0.5284571 0.4430858), wk = 0.0022075 k( 410) = ( 0.5258701 0.5258701 0.4482598), wk = 0.0022075 k( 411) = ( 0.5232831 0.5232831 0.4534338), wk = 0.0022075 k( 412) = ( 0.5206961 0.5206961 0.4586078), wk = 0.0022075 k( 413) = ( 0.5181091 0.5181091 0.4637819), wk = 0.0022075 k( 414) = ( 0.5155221 0.5155221 0.4689559), wk = 0.0022075 k( 415) = ( 0.5129350 0.5129350 0.4741299), wk = 0.0022075 k( 416) = ( 0.5103480 0.5103480 0.4793039), wk = 0.0022075 k( 417) = ( 0.5077610 0.5077610 0.4844779), wk = 0.0022075 k( 418) = ( 0.5051740 0.5051740 0.4896520), wk = 0.0022075 k( 419) = ( 0.5025870 0.5025870 0.4948260), wk = 0.0022075 k( 420) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0022075 k( 421) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0022075 k( 422) = ( 0.5092162 0.0110169 0.0110169), wk = 0.0022075 k( 423) = ( 0.5184325 0.0220338 0.0220338), wk = 0.0022075 k( 424) = ( 0.5276487 0.0330507 0.0330507), wk = 0.0022075 k( 425) = ( 0.5368649 0.0440676 0.0440676), wk = 0.0022075 k( 426) = ( 0.5460811 0.0550844 0.0550844), wk = 0.0022075 k( 427) = ( 0.5552973 0.0661013 0.0661013), wk = 0.0022075 k( 428) = ( 0.5645136 0.0771182 0.0771182), wk = 0.0022075 k( 429) = ( 0.5737298 0.0881351 0.0881351), wk = 0.0022075 k( 430) = ( 0.5829460 0.0991520 0.0991520), wk = 0.0022075 k( 431) = ( 0.5921622 0.1101689 0.1101689), wk = 0.0022075 k( 432) = ( 0.6013785 0.1211858 0.1211858), wk = 0.0022075 k( 433) = ( 0.6105947 0.1322027 0.1322027), wk = 0.0022075 k( 434) = ( 0.6198109 0.1432195 0.1432195), wk = 0.0022075 k( 435) = ( 0.6290271 0.1542364 0.1542364), wk = 0.0022075 k( 436) = ( 0.6382434 0.1652533 0.1652533), wk = 0.0022075 k( 437) = ( 0.6474596 0.1762702 0.1762702), wk = 0.0022075 k( 438) = ( 0.6566758 0.1872871 0.1872871), wk = 0.0022075 k( 439) = ( 0.6658920 0.1983040 0.1983040), wk = 0.0022075 k( 440) = ( 0.6751083 0.2093209 0.2093209), wk = 0.0022075 k( 441) = ( 0.6843245 0.2203378 0.2203378), wk = 0.0022075 k( 442) = ( 0.6935407 0.2313546 0.2313546), wk = 0.0022075 k( 443) = ( 0.7027569 0.2423715 0.2423715), wk = 0.0022075 k( 444) = ( 0.7119732 0.2533884 0.2533884), wk = 0.0022075 k( 445) = ( 0.7211894 0.2644053 0.2644053), wk = 0.0022075 k( 446) = ( 0.7304056 0.2754222 0.2754222), wk = 0.0022075 k( 447) = ( 0.7396218 0.2864391 0.2864391), wk = 0.0022075 k( 448) = ( 0.7488381 0.2974560 0.2974560), wk = 0.0022075 k( 449) = ( 0.7580543 0.3084729 0.3084729), wk = 0.0022075 k( 450) = ( 0.7672705 0.3194898 0.3194898), wk = 0.0022075 k( 451) = ( 0.7764867 0.3305066 0.3305066), wk = 0.0022075 k( 452) = ( 0.7857029 0.3415235 0.3415235), wk = 0.0022075 k( 453) = ( 0.7949192 0.3525404 0.3525404), wk = 0.0022075 Dense grid: 15793 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 6959 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 56, 20) NL pseudopotentials 0.01 Mb ( 28, 28) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.00 Mb ( 438) G-vector shells 0.00 Mb ( 358) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.07 Mb ( 56, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.02 Mb ( 28, 2, 20) Check: negative/imaginary core charge= -0.000006 0.000000 The potential is recalculated from file : ./O2.save/charge-density.dat Starting wfc are 16 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.6 secs Computing kpt #: 2 total cpu time spent up to now is 2.7 secs Computing kpt #: 3 total cpu time spent up to now is 2.7 secs Computing kpt #: 4 total cpu time spent up to now is 2.8 secs Computing kpt #: 5 total cpu time spent up to now is 2.8 secs Computing kpt #: 6 total cpu time spent up to now is 2.9 secs Computing kpt #: 7 total cpu time spent up to now is 2.9 secs Computing kpt #: 8 total cpu time spent up to now is 3.0 secs Computing kpt #: 9 total cpu time spent up to now is 3.1 secs Computing kpt #: 10 total cpu time spent up to now is 3.1 secs Computing kpt #: 11 total cpu time spent up to now is 3.2 secs Computing kpt #: 12 total cpu time spent up to now is 3.2 secs Computing kpt #: 13 total cpu time spent up to now is 3.3 secs Computing kpt #: 14 total cpu time spent up to now is 3.3 secs Computing kpt #: 15 total cpu time spent up to now is 3.4 secs Computing kpt #: 16 total cpu time spent up to now is 3.5 secs Computing kpt #: 17 total cpu time spent up to now is 3.5 secs Computing kpt #: 18 total cpu time spent up to now is 3.6 secs Computing kpt #: 19 total cpu time spent up to now is 3.6 secs Computing kpt #: 20 total cpu time spent up to now is 3.7 secs Computing kpt #: 21 total cpu time spent up to now is 3.8 secs Computing kpt #: 22 total cpu time spent up to now is 3.8 secs Computing kpt #: 23 total cpu time spent up to now is 3.9 secs Computing kpt #: 24 total cpu time spent up to now is 4.0 secs Computing kpt #: 25 total cpu time spent up to now is 4.0 secs Computing kpt #: 26 total cpu time spent up to now is 4.1 secs Computing kpt #: 27 total cpu time spent up to now is 4.2 secs Computing kpt #: 28 total cpu time spent up to now is 4.2 secs Computing kpt #: 29 total cpu time spent up to now is 4.3 secs Computing kpt #: 30 total cpu time spent up to now is 4.4 secs Computing kpt #: 31 total cpu time spent up to now is 4.5 secs Computing kpt #: 32 total cpu time spent up to now is 4.5 secs Computing kpt #: 33 total cpu time spent up to now is 4.6 secs Computing kpt #: 34 total cpu time spent up to now is 4.7 secs Computing kpt #: 35 total cpu time spent up to now is 4.8 secs Computing kpt #: 36 total cpu time spent up to now is 4.9 secs Computing kpt #: 37 total cpu time spent up to now is 5.0 secs Computing kpt #: 38 total cpu time spent up to now is 5.1 secs Computing kpt #: 39 total cpu time spent up to now is 5.1 secs Computing kpt #: 40 total cpu time spent up to now is 5.2 secs Computing kpt #: 41 total cpu time spent up to now is 5.3 secs Computing kpt #: 42 total cpu time spent up to now is 5.4 secs Computing kpt #: 43 total cpu time spent up to now is 5.5 secs Computing kpt #: 44 total cpu time spent up to now is 5.5 secs Computing kpt #: 45 total cpu time spent up to now is 5.6 secs Computing kpt #: 46 total cpu time spent up to now is 5.7 secs Computing kpt #: 47 total cpu time spent up to now is 5.8 secs Computing kpt #: 48 total cpu time spent up to now is 5.8 secs Computing kpt #: 49 total cpu time spent up to now is 5.9 secs Computing kpt #: 50 total cpu time spent up to now is 6.0 secs Computing kpt #: 51 total cpu time spent up to now is 6.1 secs Computing kpt #: 52 total cpu time spent up to now is 6.1 secs Computing kpt #: 53 total cpu time spent up to now is 6.2 secs Computing kpt #: 54 total cpu time spent up to now is 6.3 secs Computing kpt #: 55 total cpu time spent up to now is 6.4 secs Computing kpt #: 56 total cpu time spent up to now is 6.4 secs Computing kpt #: 57 total cpu time spent up to now is 6.5 secs Computing kpt #: 58 total cpu time spent up to now is 6.6 secs Computing kpt #: 59 total cpu time spent up to now is 6.6 secs Computing kpt #: 60 total cpu time spent up to now is 6.7 secs Computing kpt #: 61 total cpu time spent up to now is 6.8 secs Computing kpt #: 62 total cpu time spent up to now is 6.8 secs Computing kpt #: 63 total cpu time spent up to now is 6.9 secs Computing kpt #: 64 total cpu time spent up to now is 7.0 secs Computing kpt #: 65 total cpu time spent up to now is 7.0 secs Computing kpt #: 66 total cpu time spent up to now is 7.1 secs Computing kpt #: 67 total cpu time spent up to now is 7.2 secs Computing kpt #: 68 total cpu time spent up to now is 7.2 secs Computing kpt #: 69 total cpu time spent up to now is 7.3 secs Computing kpt #: 70 total cpu time spent up to now is 7.3 secs Computing kpt #: 71 total cpu time spent up to now is 7.4 secs Computing kpt #: 72 total cpu time spent up to now is 7.5 secs Computing kpt #: 73 total cpu time spent up to now is 7.5 secs Computing kpt #: 74 total cpu time spent up to now is 7.6 secs Computing kpt #: 75 total cpu time spent up to now is 7.7 secs Computing kpt #: 76 total cpu time spent up to now is 7.7 secs Computing kpt #: 77 total cpu time spent up to now is 7.8 secs Computing kpt #: 78 total cpu time spent up to now is 7.9 secs Computing kpt #: 79 total cpu time spent up to now is 7.9 secs Computing kpt #: 80 total cpu time spent up to now is 8.0 secs Computing kpt #: 81 total cpu time spent up to now is 8.1 secs Computing kpt #: 82 total cpu time spent up to now is 8.1 secs Computing kpt #: 83 total cpu time spent up to now is 8.2 secs Computing kpt #: 84 total cpu time spent up to now is 8.3 secs Computing kpt #: 85 total cpu time spent up to now is 8.3 secs Computing kpt #: 86 total cpu time spent up to now is 8.4 secs Computing kpt #: 87 total cpu time spent up to now is 8.5 secs Computing kpt #: 88 total cpu time spent up to now is 8.5 secs Computing kpt #: 89 total cpu time spent up to now is 8.6 secs Computing kpt #: 90 total cpu time spent up to now is 8.7 secs Computing kpt #: 91 total cpu time spent up to now is 9.3 secs Computing kpt #: 92 total cpu time spent up to now is 9.3 secs Computing kpt #: 93 total cpu time spent up to now is 9.4 secs Computing kpt #: 94 total cpu time spent up to now is 9.5 secs Computing kpt #: 95 total cpu time spent up to now is 9.6 secs Computing kpt #: 96 total cpu time spent up to now is 9.6 secs Computing kpt #: 97 total cpu time spent up to now is 9.7 secs Computing kpt #: 98 total cpu time spent up to now is 9.8 secs Computing kpt #: 99 total cpu time spent up to now is 9.8 secs Computing kpt #: 100 total cpu time spent up to now is 9.9 secs Computing kpt #: 101 total cpu time spent up to now is 10.0 secs Computing kpt #: 102 total cpu time spent up to now is 10.1 secs Computing kpt #: 103 total cpu time spent up to now is 10.1 secs Computing kpt #: 104 total cpu time spent up to now is 10.2 secs Computing kpt #: 105 total cpu time spent up to now is 10.3 secs Computing kpt #: 106 total cpu time spent up to now is 10.4 secs Computing kpt #: 107 total cpu time spent up to now is 10.4 secs Computing kpt #: 108 total cpu time spent up to now is 10.5 secs Computing kpt #: 109 total cpu time spent up to now is 10.6 secs Computing kpt #: 110 total cpu time spent up to now is 10.7 secs Computing kpt #: 111 total cpu time spent up to now is 10.7 secs Computing kpt #: 112 total cpu time spent up to now is 10.8 secs Computing kpt #: 113 total cpu time spent up to now is 10.9 secs Computing kpt #: 114 total cpu time spent up to now is 11.0 secs Computing kpt #: 115 total cpu time spent up to now is 11.0 secs Computing kpt #: 116 total cpu time spent up to now is 11.1 secs Computing kpt #: 117 total cpu time spent up to now is 11.2 secs Computing kpt #: 118 total cpu time spent up to now is 11.2 secs Computing kpt #: 119 total cpu time spent up to now is 11.3 secs Computing kpt #: 120 total cpu time spent up to now is 11.4 secs Computing kpt #: 121 total cpu time spent up to now is 11.5 secs Computing kpt #: 122 total cpu time spent up to now is 11.5 secs Computing kpt #: 123 total cpu time spent up to now is 11.6 secs Computing kpt #: 124 total cpu time spent up to now is 11.7 secs Computing kpt #: 125 total cpu time spent up to now is 11.7 secs Computing kpt #: 126 total cpu time spent up to now is 11.8 secs Computing kpt #: 127 total cpu time spent up to now is 11.9 secs Computing kpt #: 128 total cpu time spent up to now is 12.0 secs Computing kpt #: 129 total cpu time spent up to now is 12.0 secs Computing kpt #: 130 total cpu time spent up to now is 12.1 secs Computing kpt #: 131 total cpu time spent up to now is 12.2 secs Computing kpt #: 132 total cpu time spent up to now is 12.2 secs Computing kpt #: 133 total cpu time spent up to now is 12.3 secs Computing kpt #: 134 total cpu time spent up to now is 12.4 secs Computing kpt #: 135 total cpu time spent up to now is 12.5 secs Computing kpt #: 136 total cpu time spent up to now is 12.6 secs Computing kpt #: 137 total cpu time spent up to now is 12.6 secs Computing kpt #: 138 total cpu time spent up to now is 12.7 secs Computing kpt #: 139 total cpu time spent up to now is 12.8 secs Computing kpt #: 140 total cpu time spent up to now is 12.9 secs Computing kpt #: 141 total cpu time spent up to now is 12.9 secs Computing kpt #: 142 total cpu time spent up to now is 13.0 secs Computing kpt #: 143 total cpu time spent up to now is 13.1 secs Computing kpt #: 144 total cpu time spent up to now is 13.2 secs Computing kpt #: 145 total cpu time spent up to now is 13.3 secs Computing kpt #: 146 total cpu time spent up to now is 13.3 secs Computing kpt #: 147 total cpu time spent up to now is 13.4 secs Computing kpt #: 148 total cpu time spent up to now is 13.5 secs Computing kpt #: 149 total cpu time spent up to now is 13.5 secs Computing kpt #: 150 total cpu time spent up to now is 13.6 secs Computing kpt #: 151 total cpu time spent up to now is 13.7 secs Computing kpt #: 152 total cpu time spent up to now is 13.7 secs Computing kpt #: 153 total cpu time spent up to now is 13.8 secs Computing kpt #: 154 total cpu time spent up to now is 13.9 secs Computing kpt #: 155 total cpu time spent up to now is 13.9 secs Computing kpt #: 156 total cpu time spent up to now is 14.0 secs Computing kpt #: 157 total cpu time spent up to now is 14.0 secs Computing kpt #: 158 total cpu time spent up to now is 14.1 secs Computing kpt #: 159 total cpu time spent up to now is 14.2 secs Computing kpt #: 160 total cpu time spent up to now is 14.2 secs Computing kpt #: 161 total cpu time spent up to now is 14.3 secs Computing kpt #: 162 total cpu time spent up to now is 14.3 secs Computing kpt #: 163 total cpu time spent up to now is 14.4 secs Computing kpt #: 164 total cpu time spent up to now is 14.4 secs Computing kpt #: 165 total cpu time spent up to now is 14.5 secs Computing kpt #: 166 total cpu time spent up to now is 14.6 secs Computing kpt #: 167 total cpu time spent up to now is 14.6 secs Computing kpt #: 168 total cpu time spent up to now is 14.7 secs Computing kpt #: 169 total cpu time spent up to now is 14.7 secs Computing kpt #: 170 total cpu time spent up to now is 14.8 secs Computing kpt #: 171 total cpu time spent up to now is 14.8 secs Computing kpt #: 172 total cpu time spent up to now is 14.9 secs Computing kpt #: 173 total cpu time spent up to now is 15.0 secs Computing kpt #: 174 total cpu time spent up to now is 15.0 secs Computing kpt #: 175 total cpu time spent up to now is 15.1 secs Computing kpt #: 176 total cpu time spent up to now is 15.1 secs Computing kpt #: 177 total cpu time spent up to now is 15.2 secs Computing kpt #: 178 total cpu time spent up to now is 15.2 secs Computing kpt #: 179 total cpu time spent up to now is 15.3 secs Computing kpt #: 180 total cpu time spent up to now is 15.4 secs Computing kpt #: 181 total cpu time spent up to now is 15.4 secs Computing kpt #: 182 total cpu time spent up to now is 15.5 secs Computing kpt #: 183 total cpu time spent up to now is 15.5 secs Computing kpt #: 184 total cpu time spent up to now is 15.6 secs Computing kpt #: 185 total cpu time spent up to now is 15.6 secs Computing kpt #: 186 total cpu time spent up to now is 15.7 secs Computing kpt #: 187 total cpu time spent up to now is 15.8 secs Computing kpt #: 188 total cpu time spent up to now is 15.8 secs Computing kpt #: 189 total cpu time spent up to now is 15.9 secs Computing kpt #: 190 total cpu time spent up to now is 15.9 secs Computing kpt #: 191 total cpu time spent up to now is 16.0 secs Computing kpt #: 192 total cpu time spent up to now is 16.0 secs Computing kpt #: 193 total cpu time spent up to now is 16.1 secs Computing kpt #: 194 total cpu time spent up to now is 16.1 secs Computing kpt #: 195 total cpu time spent up to now is 16.2 secs Computing kpt #: 196 total cpu time spent up to now is 16.3 secs Computing kpt #: 197 total cpu time spent up to now is 16.3 secs Computing kpt #: 198 total cpu time spent up to now is 16.4 secs Computing kpt #: 199 total cpu time spent up to now is 16.4 secs Computing kpt #: 200 total cpu time spent up to now is 16.5 secs Computing kpt #: 201 total cpu time spent up to now is 16.5 secs Computing kpt #: 202 total cpu time spent up to now is 16.6 secs Computing kpt #: 203 total cpu time spent up to now is 16.6 secs Computing kpt #: 204 total cpu time spent up to now is 16.7 secs Computing kpt #: 205 total cpu time spent up to now is 16.7 secs Computing kpt #: 206 total cpu time spent up to now is 16.8 secs Computing kpt #: 207 total cpu time spent up to now is 16.9 secs Computing kpt #: 208 total cpu time spent up to now is 16.9 secs Computing kpt #: 209 total cpu time spent up to now is 17.0 secs Computing kpt #: 210 total cpu time spent up to now is 17.0 secs Computing kpt #: 211 total cpu time spent up to now is 17.1 secs Computing kpt #: 212 total cpu time spent up to now is 17.1 secs Computing kpt #: 213 total cpu time spent up to now is 17.2 secs Computing kpt #: 214 total cpu time spent up to now is 17.2 secs Computing kpt #: 215 total cpu time spent up to now is 17.3 secs Computing kpt #: 216 total cpu time spent up to now is 17.4 secs Computing kpt #: 217 total cpu time spent up to now is 17.4 secs Computing kpt #: 218 total cpu time spent up to now is 17.5 secs Computing kpt #: 219 total cpu time spent up to now is 17.5 secs Computing kpt #: 220 total cpu time spent up to now is 17.6 secs Computing kpt #: 221 total cpu time spent up to now is 17.6 secs Computing kpt #: 222 total cpu time spent up to now is 17.7 secs Computing kpt #: 223 total cpu time spent up to now is 17.7 secs Computing kpt #: 224 total cpu time spent up to now is 17.8 secs Computing kpt #: 225 total cpu time spent up to now is 17.9 secs Computing kpt #: 226 total cpu time spent up to now is 17.9 secs Computing kpt #: 227 total cpu time spent up to now is 18.0 secs Computing kpt #: 228 total cpu time spent up to now is 18.0 secs Computing kpt #: 229 total cpu time spent up to now is 18.1 secs Computing kpt #: 230 total cpu time spent up to now is 18.1 secs Computing kpt #: 231 total cpu time spent up to now is 18.2 secs Computing kpt #: 232 total cpu time spent up to now is 18.2 secs Computing kpt #: 233 total cpu time spent up to now is 18.3 secs Computing kpt #: 234 total cpu time spent up to now is 18.4 secs Computing kpt #: 235 total cpu time spent up to now is 18.4 secs Computing kpt #: 236 total cpu time spent up to now is 18.5 secs Computing kpt #: 237 total cpu time spent up to now is 18.5 secs Computing kpt #: 238 total cpu time spent up to now is 18.6 secs Computing kpt #: 239 total cpu time spent up to now is 18.6 secs Computing kpt #: 240 total cpu time spent up to now is 18.7 secs Computing kpt #: 241 total cpu time spent up to now is 18.8 secs Computing kpt #: 242 total cpu time spent up to now is 18.8 secs Computing kpt #: 243 total cpu time spent up to now is 18.9 secs Computing kpt #: 244 total cpu time spent up to now is 18.9 secs Computing kpt #: 245 total cpu time spent up to now is 19.0 secs Computing kpt #: 246 total cpu time spent up to now is 19.0 secs Computing kpt #: 247 total cpu time spent up to now is 19.1 secs Computing kpt #: 248 total cpu time spent up to now is 19.2 secs Computing kpt #: 249 total cpu time spent up to now is 19.2 secs Computing kpt #: 250 total cpu time spent up to now is 19.3 secs Computing kpt #: 251 total cpu time spent up to now is 19.3 secs Computing kpt #: 252 total cpu time spent up to now is 19.4 secs Computing kpt #: 253 total cpu time spent up to now is 19.5 secs Computing kpt #: 254 total cpu time spent up to now is 19.5 secs Computing kpt #: 255 total cpu time spent up to now is 19.6 secs Computing kpt #: 256 total cpu time spent up to now is 19.7 secs Computing kpt #: 257 total cpu time spent up to now is 19.8 secs Computing kpt #: 258 total cpu time spent up to now is 19.8 secs Computing kpt #: 259 total cpu time spent up to now is 19.9 secs Computing kpt #: 260 total cpu time spent up to now is 20.0 secs Computing kpt #: 261 total cpu time spent up to now is 20.1 secs Computing kpt #: 262 total cpu time spent up to now is 20.2 secs Computing kpt #: 263 total cpu time spent up to now is 20.2 secs Computing kpt #: 264 total cpu time spent up to now is 20.3 secs Computing kpt #: 265 total cpu time spent up to now is 20.4 secs Computing kpt #: 266 total cpu time spent up to now is 20.5 secs Computing kpt #: 267 total cpu time spent up to now is 20.6 secs Computing kpt #: 268 total cpu time spent up to now is 20.7 secs Computing kpt #: 269 total cpu time spent up to now is 20.8 secs Computing kpt #: 270 total cpu time spent up to now is 20.9 secs Computing kpt #: 271 total cpu time spent up to now is 21.0 secs Computing kpt #: 272 total cpu time spent up to now is 21.1 secs Computing kpt #: 273 total cpu time spent up to now is 21.2 secs Computing kpt #: 274 total cpu time spent up to now is 21.3 secs Computing kpt #: 275 total cpu time spent up to now is 21.3 secs Computing kpt #: 276 total cpu time spent up to now is 21.4 secs Computing kpt #: 277 total cpu time spent up to now is 21.5 secs Computing kpt #: 278 total cpu time spent up to now is 21.6 secs Computing kpt #: 279 total cpu time spent up to now is 21.7 secs Computing kpt #: 280 total cpu time spent up to now is 21.7 secs Computing kpt #: 281 total cpu time spent up to now is 21.8 secs Computing kpt #: 282 total cpu time spent up to now is 21.9 secs Computing kpt #: 283 total cpu time spent up to now is 22.0 secs Computing kpt #: 284 total cpu time spent up to now is 22.0 secs Computing kpt #: 285 total cpu time spent up to now is 22.1 secs Computing kpt #: 286 total cpu time spent up to now is 22.2 secs Computing kpt #: 287 total cpu time spent up to now is 22.3 secs Computing kpt #: 288 total cpu time spent up to now is 22.4 secs Computing kpt #: 289 total cpu time spent up to now is 22.4 secs Computing kpt #: 290 total cpu time spent up to now is 22.5 secs Computing kpt #: 291 total cpu time spent up to now is 22.6 secs Computing kpt #: 292 total cpu time spent up to now is 22.6 secs Computing kpt #: 293 total cpu time spent up to now is 22.7 secs Computing kpt #: 294 total cpu time spent up to now is 22.8 secs Computing kpt #: 295 total cpu time spent up to now is 22.9 secs Computing kpt #: 296 total cpu time spent up to now is 22.9 secs Computing kpt #: 297 total cpu time spent up to now is 23.0 secs Computing kpt #: 298 total cpu time spent up to now is 23.1 secs Computing kpt #: 299 total cpu time spent up to now is 23.2 secs Computing kpt #: 300 total cpu time spent up to now is 23.3 secs Computing kpt #: 301 total cpu time spent up to now is 23.3 secs Computing kpt #: 302 total cpu time spent up to now is 23.4 secs Computing kpt #: 303 total cpu time spent up to now is 23.5 secs Computing kpt #: 304 total cpu time spent up to now is 23.6 secs Computing kpt #: 305 total cpu time spent up to now is 23.7 secs Computing kpt #: 306 total cpu time spent up to now is 23.7 secs Computing kpt #: 307 total cpu time spent up to now is 24.0 secs Computing kpt #: 308 total cpu time spent up to now is 24.1 secs Computing kpt #: 309 total cpu time spent up to now is 24.2 secs Computing kpt #: 310 total cpu time spent up to now is 24.2 secs Computing kpt #: 311 total cpu time spent up to now is 24.3 secs Computing kpt #: 312 total cpu time spent up to now is 24.4 secs Computing kpt #: 313 total cpu time spent up to now is 24.5 secs Computing kpt #: 314 total cpu time spent up to now is 24.6 secs Computing kpt #: 315 total cpu time spent up to now is 24.6 secs Computing kpt #: 316 total cpu time spent up to now is 24.7 secs Computing kpt #: 317 total cpu time spent up to now is 24.8 secs Computing kpt #: 318 total cpu time spent up to now is 24.9 secs Computing kpt #: 319 total cpu time spent up to now is 25.0 secs Computing kpt #: 320 total cpu time spent up to now is 25.1 secs Computing kpt #: 321 total cpu time spent up to now is 25.2 secs Computing kpt #: 322 total cpu time spent up to now is 25.2 secs Computing kpt #: 323 total cpu time spent up to now is 25.3 secs Computing kpt #: 324 total cpu time spent up to now is 25.4 secs Computing kpt #: 325 total cpu time spent up to now is 25.5 secs Computing kpt #: 326 total cpu time spent up to now is 25.6 secs Computing kpt #: 327 total cpu time spent up to now is 25.7 secs Computing kpt #: 328 total cpu time spent up to now is 25.8 secs Computing kpt #: 329 total cpu time spent up to now is 25.8 secs Computing kpt #: 330 total cpu time spent up to now is 25.9 secs Computing kpt #: 331 total cpu time spent up to now is 26.0 secs Computing kpt #: 332 total cpu time spent up to now is 26.1 secs Computing kpt #: 333 total cpu time spent up to now is 26.2 secs Computing kpt #: 334 total cpu time spent up to now is 26.3 secs Computing kpt #: 335 total cpu time spent up to now is 26.4 secs Computing kpt #: 336 total cpu time spent up to now is 26.4 secs Computing kpt #: 337 total cpu time spent up to now is 26.5 secs Computing kpt #: 338 total cpu time spent up to now is 26.6 secs Computing kpt #: 339 total cpu time spent up to now is 26.7 secs Computing kpt #: 340 total cpu time spent up to now is 26.8 secs Computing kpt #: 341 total cpu time spent up to now is 26.9 secs Computing kpt #: 342 total cpu time spent up to now is 26.9 secs Computing kpt #: 343 total cpu time spent up to now is 27.0 secs Computing kpt #: 344 total cpu time spent up to now is 27.1 secs Computing kpt #: 345 total cpu time spent up to now is 27.2 secs Computing kpt #: 346 total cpu time spent up to now is 27.3 secs Computing kpt #: 347 total cpu time spent up to now is 27.4 secs Computing kpt #: 348 total cpu time spent up to now is 27.4 secs Computing kpt #: 349 total cpu time spent up to now is 27.5 secs Computing kpt #: 350 total cpu time spent up to now is 27.6 secs Computing kpt #: 351 total cpu time spent up to now is 27.7 secs Computing kpt #: 352 total cpu time spent up to now is 27.8 secs Computing kpt #: 353 total cpu time spent up to now is 27.8 secs Computing kpt #: 354 total cpu time spent up to now is 27.9 secs Computing kpt #: 355 total cpu time spent up to now is 28.0 secs Computing kpt #: 356 total cpu time spent up to now is 28.1 secs Computing kpt #: 357 total cpu time spent up to now is 28.1 secs Computing kpt #: 358 total cpu time spent up to now is 28.2 secs Computing kpt #: 359 total cpu time spent up to now is 28.3 secs Computing kpt #: 360 total cpu time spent up to now is 28.4 secs Computing kpt #: 361 total cpu time spent up to now is 28.4 secs Computing kpt #: 362 total cpu time spent up to now is 28.5 secs Computing kpt #: 363 total cpu time spent up to now is 28.6 secs Computing kpt #: 364 total cpu time spent up to now is 28.7 secs Computing kpt #: 365 total cpu time spent up to now is 28.7 secs Computing kpt #: 366 total cpu time spent up to now is 28.8 secs Computing kpt #: 367 total cpu time spent up to now is 28.9 secs Computing kpt #: 368 total cpu time spent up to now is 29.0 secs Computing kpt #: 369 total cpu time spent up to now is 29.0 secs Computing kpt #: 370 total cpu time spent up to now is 29.1 secs Computing kpt #: 371 total cpu time spent up to now is 29.2 secs Computing kpt #: 372 total cpu time spent up to now is 29.3 secs Computing kpt #: 373 total cpu time spent up to now is 29.3 secs Computing kpt #: 374 total cpu time spent up to now is 29.4 secs Computing kpt #: 375 total cpu time spent up to now is 29.5 secs Computing kpt #: 376 total cpu time spent up to now is 29.6 secs Computing kpt #: 377 total cpu time spent up to now is 29.6 secs Computing kpt #: 378 total cpu time spent up to now is 29.7 secs Computing kpt #: 379 total cpu time spent up to now is 29.8 secs Computing kpt #: 380 total cpu time spent up to now is 29.9 secs Computing kpt #: 381 total cpu time spent up to now is 29.9 secs Computing kpt #: 382 total cpu time spent up to now is 30.0 secs Computing kpt #: 383 total cpu time spent up to now is 30.1 secs Computing kpt #: 384 total cpu time spent up to now is 30.2 secs Computing kpt #: 385 total cpu time spent up to now is 30.2 secs Computing kpt #: 386 total cpu time spent up to now is 30.3 secs Computing kpt #: 387 total cpu time spent up to now is 30.4 secs Computing kpt #: 388 total cpu time spent up to now is 30.5 secs Computing kpt #: 389 total cpu time spent up to now is 30.5 secs Computing kpt #: 390 total cpu time spent up to now is 30.6 secs Computing kpt #: 391 total cpu time spent up to now is 30.7 secs Computing kpt #: 392 total cpu time spent up to now is 30.7 secs Computing kpt #: 393 total cpu time spent up to now is 30.8 secs Computing kpt #: 394 total cpu time spent up to now is 30.8 secs Computing kpt #: 395 total cpu time spent up to now is 30.9 secs Computing kpt #: 396 total cpu time spent up to now is 31.0 secs Computing kpt #: 397 total cpu time spent up to now is 31.0 secs Computing kpt #: 398 total cpu time spent up to now is 31.1 secs Computing kpt #: 399 total cpu time spent up to now is 31.1 secs Computing kpt #: 400 total cpu time spent up to now is 31.2 secs Computing kpt #: 401 total cpu time spent up to now is 31.3 secs Computing kpt #: 402 total cpu time spent up to now is 31.3 secs Computing kpt #: 403 total cpu time spent up to now is 31.4 secs Computing kpt #: 404 total cpu time spent up to now is 31.4 secs Computing kpt #: 405 total cpu time spent up to now is 31.5 secs Computing kpt #: 406 total cpu time spent up to now is 31.5 secs Computing kpt #: 407 total cpu time spent up to now is 31.6 secs Computing kpt #: 408 total cpu time spent up to now is 31.6 secs Computing kpt #: 409 total cpu time spent up to now is 31.7 secs Computing kpt #: 410 total cpu time spent up to now is 31.8 secs Computing kpt #: 411 total cpu time spent up to now is 31.8 secs Computing kpt #: 412 total cpu time spent up to now is 31.9 secs Computing kpt #: 413 total cpu time spent up to now is 31.9 secs Computing kpt #: 414 total cpu time spent up to now is 32.0 secs Computing kpt #: 415 total cpu time spent up to now is 32.1 secs Computing kpt #: 416 total cpu time spent up to now is 32.1 secs Computing kpt #: 417 total cpu time spent up to now is 32.2 secs Computing kpt #: 418 total cpu time spent up to now is 32.2 secs Computing kpt #: 419 total cpu time spent up to now is 32.3 secs Computing kpt #: 420 total cpu time spent up to now is 32.4 secs Computing kpt #: 421 total cpu time spent up to now is 32.4 secs Computing kpt #: 422 total cpu time spent up to now is 32.5 secs Computing kpt #: 423 total cpu time spent up to now is 32.5 secs Computing kpt #: 424 total cpu time spent up to now is 32.6 secs Computing kpt #: 425 total cpu time spent up to now is 32.7 secs Computing kpt #: 426 total cpu time spent up to now is 32.7 secs Computing kpt #: 427 total cpu time spent up to now is 32.8 secs Computing kpt #: 428 total cpu time spent up to now is 32.9 secs Computing kpt #: 429 total cpu time spent up to now is 32.9 secs Computing kpt #: 430 total cpu time spent up to now is 33.0 secs Computing kpt #: 431 total cpu time spent up to now is 33.1 secs Computing kpt #: 432 total cpu time spent up to now is 33.1 secs Computing kpt #: 433 total cpu time spent up to now is 33.2 secs Computing kpt #: 434 total cpu time spent up to now is 33.3 secs Computing kpt #: 435 total cpu time spent up to now is 33.4 secs Computing kpt #: 436 total cpu time spent up to now is 33.4 secs Computing kpt #: 437 total cpu time spent up to now is 33.5 secs Computing kpt #: 438 total cpu time spent up to now is 33.6 secs Computing kpt #: 439 total cpu time spent up to now is 33.6 secs Computing kpt #: 440 total cpu time spent up to now is 33.7 secs Computing kpt #: 441 total cpu time spent up to now is 33.8 secs Computing kpt #: 442 total cpu time spent up to now is 33.9 secs Computing kpt #: 443 total cpu time spent up to now is 33.9 secs Computing kpt #: 444 total cpu time spent up to now is 34.0 secs Computing kpt #: 445 total cpu time spent up to now is 34.1 secs Computing kpt #: 446 total cpu time spent up to now is 34.2 secs Computing kpt #: 447 total cpu time spent up to now is 34.2 secs Computing kpt #: 448 total cpu time spent up to now is 34.3 secs Computing kpt #: 449 total cpu time spent up to now is 34.4 secs Computing kpt #: 450 total cpu time spent up to now is 34.4 secs Computing kpt #: 451 total cpu time spent up to now is 34.5 secs Computing kpt #: 452 total cpu time spent up to now is 34.6 secs Computing kpt #: 453 total cpu time spent up to now is 34.7 secs ethr = 8.33E-08, avg # of iterations = 16.2 total cpu time spent up to now is 34.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 855 PWs) bands (ev): -25.5774 -25.5774 -11.4357 -11.4357 -6.7062 -6.7062 -4.0345 -4.0345 -4.0091 -4.0091 3.0259 3.0259 3.0576 3.0576 10.8899 10.8899 14.2230 14.2230 17.6237 17.6237 k = 0.0076-0.0078-0.0050 ( 855 PWs) bands (ev): -25.5771 -25.5771 -11.4356 -11.4356 -6.7058 -6.7058 -4.0352 -4.0352 -4.0097 -4.0097 3.0254 3.0254 3.0570 3.0570 10.8918 10.8918 14.2230 14.2230 17.6237 17.6237 k = 0.0152-0.0157-0.0100 ( 857 PWs) bands (ev): -25.5765 -25.5765 -11.4354 -11.4354 -6.7047 -6.7047 -4.0372 -4.0372 -4.0116 -4.0116 3.0236 3.0236 3.0553 3.0553 10.8976 10.8976 14.2230 14.2230 17.6235 17.6235 k = 0.0227-0.0235-0.0151 ( 862 PWs) bands (ev): -25.5755 -25.5755 -11.4350 -11.4350 -6.7029 -6.7029 -4.0409 -4.0409 -4.0144 -4.0144 3.0204 3.0204 3.0526 3.0526 10.9072 10.9072 14.2229 14.2229 17.6233 17.6233 k = 0.0303-0.0314-0.0201 ( 863 PWs) bands (ev): -25.5741 -25.5741 -11.4345 -11.4345 -6.7004 -6.7004 -4.0466 -4.0466 -4.0179 -4.0179 3.0159 3.0159 3.0489 3.0489 10.9207 10.9207 14.2228 14.2228 17.6230 17.6230 k = 0.0379-0.0392-0.0251 ( 865 PWs) bands (ev): -25.5722 -25.5722 -11.4338 -11.4338 -6.6972 -6.6972 -4.0544 -4.0544 -4.0216 -4.0216 3.0098 3.0098 3.0446 3.0446 10.9379 10.9379 14.2226 14.2226 17.6227 17.6227 k = 0.0455-0.0470-0.0301 ( 866 PWs) bands (ev): -25.5700 -25.5700 -11.4330 -11.4330 -6.6933 -6.6933 -4.0647 -4.0647 -4.0255 -4.0255 3.0019 3.0019 3.0398 3.0398 10.9588 10.9588 14.2224 14.2224 17.6226 17.6226 k = 0.0530-0.0549-0.0351 ( 866 PWs) bands (ev): -25.5674 -25.5674 -11.4320 -11.4320 -6.6887 -6.6887 -4.0772 -4.0772 -4.0295 -4.0295 2.9921 2.9921 3.0345 3.0345 10.9834 10.9834 14.2221 14.2221 17.6226 17.6226 k = 0.0606-0.0627-0.0402 ( 866 PWs) bands (ev): -25.5643 -25.5643 -11.4309 -11.4309 -6.6835 -6.6835 -4.0920 -4.0920 -4.0337 -4.0337 2.9805 2.9805 3.0290 3.0290 11.0115 11.0115 14.2218 14.2218 17.6229 17.6229 k = 0.0682-0.0705-0.0452 ( 866 PWs) bands (ev): -25.5609 -25.5609 -11.4296 -11.4296 -6.6776 -6.6776 -4.1089 -4.1089 -4.0380 -4.0380 2.9671 2.9671 3.0232 3.0232 11.0432 11.0432 14.2214 14.2214 17.6236 17.6236 k = 0.0758-0.0784-0.0502 ( 868 PWs) bands (ev): -25.5572 -25.5572 -11.4282 -11.4282 -6.6710 -6.6710 -4.1278 -4.1278 -4.0427 -4.0427 2.9520 2.9520 3.0169 3.0169 11.0782 11.0782 14.2209 14.2209 17.6248 17.6248 k = 0.0833-0.0862-0.0552 ( 870 PWs) bands (ev): -25.5530 -25.5530 -11.4267 -11.4267 -6.6639 -6.6639 -4.1486 -4.1486 -4.0477 -4.0477 2.9352 2.9352 3.0104 3.0104 11.1165 11.1165 14.2202 14.2202 17.6266 17.6266 k = 0.0909-0.0941-0.0602 ( 869 PWs) bands (ev): -25.5485 -25.5485 -11.4250 -11.4250 -6.6562 -6.6562 -4.1711 -4.1711 -4.0530 -4.0530 2.9169 2.9169 3.0035 3.0035 11.1580 11.1580 14.2194 14.2194 17.6291 17.6291 k = 0.0985-0.1019-0.0653 ( 867 PWs) bands (ev): -25.5436 -25.5436 -11.4232 -11.4232 -6.6480 -6.6480 -4.1953 -4.1953 -4.0586 -4.0586 2.8971 2.8971 2.9962 2.9962 11.2026 11.2026 14.2185 14.2185 17.6325 17.6325 k = 0.1061-0.1097-0.0703 ( 867 PWs) bands (ev): -25.5384 -25.5384 -11.4212 -11.4212 -6.6392 -6.6392 -4.2211 -4.2211 -4.0646 -4.0646 2.8759 2.8759 2.9885 2.9885 11.2500 11.2500 14.2175 14.2175 17.6369 17.6369 k = 0.1136-0.1176-0.0753 ( 867 PWs) bands (ev): -25.5329 -25.5329 -11.4191 -11.4191 -6.6299 -6.6299 -4.2483 -4.2483 -4.0709 -4.0709 2.8534 2.8534 2.9804 2.9804 11.3003 11.3003 14.2162 14.2162 17.6424 17.6424 k = 0.1212-0.1254-0.0803 ( 867 PWs) bands (ev): -25.5270 -25.5270 -11.4168 -11.4168 -6.6202 -6.6202 -4.2770 -4.2770 -4.0775 -4.0775 2.8298 2.8298 2.9719 2.9719 11.3531 11.3531 14.2149 14.2149 17.6490 17.6490 k = 0.1288-0.1332-0.0853 ( 867 PWs) bands (ev): -25.5208 -25.5208 -11.4144 -11.4144 -6.6101 -6.6101 -4.3069 -4.3069 -4.0844 -4.0844 2.8050 2.8050 2.9631 2.9631 11.4083 11.4083 14.2134 14.2134 17.6570 17.6570 k = 0.1364-0.1411-0.0904 ( 863 PWs) bands (ev): -25.5143 -25.5143 -11.4119 -11.4119 -6.5995 -6.5995 -4.3380 -4.3380 -4.0916 -4.0916 2.7791 2.7791 2.9539 2.9539 11.4658 11.4658 14.2118 14.2118 17.6663 17.6663 k = 0.1439-0.1489-0.0954 ( 861 PWs) bands (ev): -25.5076 -25.5076 -11.4092 -11.4092 -6.5887 -6.5887 -4.3702 -4.3702 -4.0991 -4.0991 2.7523 2.7523 2.9444 2.9444 11.5254 11.5254 14.2101 14.2101 17.6772 17.6772 k = 0.1515-0.1568-0.1004 ( 861 PWs) bands (ev): -25.5006 -25.5006 -11.4064 -11.4064 -6.5775 -6.5775 -4.4034 -4.4034 -4.1068 -4.1068 2.7246 2.7246 2.9345 2.9345 11.5869 11.5869 14.2082 14.2082 17.6895 17.6895 k = 0.1591-0.1646-0.1054 ( 861 PWs) bands (ev): -25.4933 -25.4933 -11.4035 -11.4035 -6.5661 -6.5661 -4.4375 -4.4375 -4.1148 -4.1148 2.6961 2.6961 2.9243 2.9243 11.6500 11.6500 14.2064 14.2064 17.7035 17.7035 k = 0.1667-0.1724-0.1104 ( 863 PWs) bands (ev): -25.4858 -25.4858 -11.4005 -11.4005 -6.5544 -6.5544 -4.4723 -4.4723 -4.1231 -4.1231 2.6669 2.6669 2.9138 2.9138 11.7146 11.7146 14.2045 14.2045 17.7190 17.7190 k = 0.1742-0.1803-0.1155 ( 861 PWs) bands (ev): -25.4780 -25.4780 -11.3974 -11.3974 -6.5426 -6.5426 -4.5077 -4.5077 -4.1315 -4.1315 2.6370 2.6370 2.9031 2.9031 11.7805 11.7805 14.2028 14.2028 17.7361 17.7361 k = 0.1818-0.1881-0.1205 ( 861 PWs) bands (ev): -25.4701 -25.4701 -11.3941 -11.3941 -6.5307 -6.5307 -4.5437 -4.5437 -4.1401 -4.1401 2.6066 2.6066 2.8922 2.8922 11.8473 11.8473 14.2011 14.2011 17.7549 17.7549 k = 0.1894-0.1959-0.1255 ( 861 PWs) bands (ev): -25.4620 -25.4620 -11.3907 -11.3907 -6.5187 -6.5187 -4.5801 -4.5801 -4.1489 -4.1489 2.5757 2.5757 2.8810 2.8810 11.9149 11.9149 14.1996 14.1996 17.7751 17.7751 k = 0.1970-0.2038-0.1305 ( 861 PWs) bands (ev): -25.4537 -25.4537 -11.3873 -11.3873 -6.5067 -6.5067 -4.6168 -4.6168 -4.1578 -4.1578 2.5444 2.5444 2.8696 2.8696 11.9831 11.9831 14.1985 14.1985 17.7968 17.7968 k = 0.2045-0.2116-0.1355 ( 861 PWs) bands (ev): -25.4452 -25.4452 -11.3837 -11.3837 -6.4948 -6.4948 -4.6537 -4.6537 -4.1668 -4.1668 2.5129 2.5129 2.8581 2.8581 12.0515 12.0515 14.1977 14.1977 17.8196 17.8196 k = 0.2121-0.2195-0.1406 ( 861 PWs) bands (ev): -25.4366 -25.4366 -11.3801 -11.3801 -6.4829 -6.4829 -4.6907 -4.6907 -4.1760 -4.1760 2.4811 2.4811 2.8464 2.8464 12.1199 12.1199 14.1975 14.1975 17.8435 17.8435 k = 0.2197-0.2273-0.1456 ( 867 PWs) bands (ev): -25.4279 -25.4279 -11.3764 -11.3764 -6.4712 -6.4712 -4.7276 -4.7276 -4.1853 -4.1853 2.4491 2.4491 2.8346 2.8346 12.1879 12.1879 14.1980 14.1980 17.8678 17.8678 k = 0.2273-0.2351-0.1506 ( 867 PWs) bands (ev): -25.4191 -25.4191 -11.3726 -11.3726 -6.4597 -6.4597 -4.7645 -4.7645 -4.1946 -4.1946 2.4171 2.4171 2.8227 2.8227 12.2554 12.2554 14.1993 14.1993 17.8922 17.8922 k = 0.2348-0.2430-0.1556 ( 867 PWs) bands (ev): -25.4103 -25.4103 -11.3687 -11.3687 -6.4484 -6.4484 -4.8010 -4.8010 -4.2039 -4.2039 2.3851 2.3851 2.8108 2.8108 12.3221 12.3221 14.2016 14.2016 17.9158 17.9158 k = 0.2424-0.2508-0.1606 ( 869 PWs) bands (ev): -25.4013 -25.4013 -11.3648 -11.3648 -6.4375 -6.4375 -4.8372 -4.8372 -4.2133 -4.2133 2.3532 2.3532 2.7988 2.7988 12.3875 12.3875 14.2050 14.2050 17.9376 17.9376 k = 0.2500-0.2587-0.1657 ( 867 PWs) bands (ev): -25.3924 -25.3924 -11.3608 -11.3608 -6.4269 -6.4269 -4.8729 -4.8729 -4.2227 -4.2227 2.3215 2.3215 2.7869 2.7869 12.4514 12.4514 14.2099 14.2099 17.9559 17.9559 k = 0.2576-0.2665-0.1707 ( 869 PWs) bands (ev): -25.3834 -25.3834 -11.3568 -11.3568 -6.4167 -6.4167 -4.9080 -4.9080 -4.2320 -4.2320 2.2899 2.2899 2.7750 2.7750 12.5135 12.5135 14.2163 14.2163 17.9686 17.9686 k = 0.2652-0.2743-0.1757 ( 871 PWs) bands (ev): -25.3744 -25.3744 -11.3527 -11.3527 -6.4070 -6.4070 -4.9424 -4.9424 -4.2413 -4.2413 2.2587 2.2587 2.7631 2.7631 12.5734 12.5734 14.2245 14.2245 17.9729 17.9729 k = 0.2727-0.2822-0.1807 ( 873 PWs) bands (ev): -25.3655 -25.3655 -11.3486 -11.3486 -6.3979 -6.3979 -4.9761 -4.9761 -4.2506 -4.2506 2.2279 2.2279 2.7513 2.7513 12.6310 12.6310 14.2347 14.2347 17.9656 17.9656 k = 0.2803-0.2900-0.1857 ( 874 PWs) bands (ev): -25.3565 -25.3565 -11.3445 -11.3445 -6.3893 -6.3893 -5.0088 -5.0088 -4.2597 -4.2597 2.1975 2.1975 2.7396 2.7396 12.6858 12.6858 14.2471 14.2471 17.9435 17.9435 k = 0.2879-0.2978-0.1907 ( 870 PWs) bands (ev): -25.3477 -25.3477 -11.3405 -11.3405 -6.3813 -6.3813 -5.0406 -5.0406 -4.2688 -4.2688 2.1677 2.1677 2.7280 2.7280 12.7376 12.7376 14.2620 14.2620 17.9052 17.9052 k = 0.2955-0.3057-0.1958 ( 871 PWs) bands (ev): -25.3389 -25.3389 -11.3364 -11.3364 -6.3741 -6.3741 -5.0713 -5.0713 -4.2777 -4.2777 2.1383 2.1383 2.7166 2.7166 12.7862 12.7862 14.2795 14.2795 17.8509 17.8509 k = 0.3030-0.3135-0.2008 ( 870 PWs) bands (ev): -25.3302 -25.3302 -11.3323 -11.3323 -6.3675 -6.3675 -5.1009 -5.1009 -4.2865 -4.2865 2.1096 2.1096 2.7054 2.7054 12.8313 12.8313 14.2997 14.2997 17.7834 17.7834 k = 0.3106-0.3214-0.2058 ( 870 PWs) bands (ev): -25.3217 -25.3217 -11.3283 -11.3283 -6.3616 -6.3616 -5.1292 -5.1292 -4.2952 -4.2952 2.0816 2.0816 2.6944 2.6944 12.8729 12.8729 14.3227 14.3227 17.7057 17.7057 k = 0.3182-0.3292-0.2108 ( 870 PWs) bands (ev): -25.3133 -25.3133 -11.3243 -11.3243 -6.3565 -6.3565 -5.1562 -5.1562 -4.3036 -4.3036 2.0543 2.0543 2.6836 2.6836 12.9109 12.9109 14.3485 14.3485 17.6210 17.6210 k = 0.3258-0.3370-0.2158 ( 872 PWs) bands (ev): -25.3051 -25.3051 -11.3203 -11.3203 -6.3522 -6.3522 -5.1819 -5.1819 -4.3119 -4.3119 2.0278 2.0278 2.6730 2.6730 12.9452 12.9452 14.3772 14.3772 17.5320 17.5320 k = 0.3333-0.3449-0.2209 ( 872 PWs) bands (ev): -25.2971 -25.2971 -11.3164 -11.3164 -6.3487 -6.3487 -5.2062 -5.2062 -4.3199 -4.3199 2.0022 2.0022 2.6627 2.6627 12.9759 12.9759 14.4087 14.4087 17.4405 17.4405 k = 0.3409-0.3527-0.2259 ( 873 PWs) bands (ev): -25.2892 -25.2892 -11.3126 -11.3126 -6.3460 -6.3460 -5.2291 -5.2291 -4.3278 -4.3278 1.9773 1.9773 2.6527 2.6527 13.0031 13.0031 14.4429 14.4429 17.3479 17.3479 k = 0.3485-0.3605-0.2309 ( 873 PWs) bands (ev): -25.2816 -25.2816 -11.3089 -11.3089 -6.3440 -6.3440 -5.2505 -5.2505 -4.3353 -4.3353 1.9534 1.9534 2.6430 2.6430 13.0269 13.0269 14.4796 14.4796 17.2551 17.2551 k = 0.3561-0.3684-0.2359 ( 873 PWs) bands (ev): -25.2743 -25.2743 -11.3053 -11.3053 -6.3428 -6.3428 -5.2705 -5.2705 -4.3426 -4.3426 1.9305 1.9305 2.6337 2.6337 13.0476 13.0476 14.5188 14.5188 17.1627 17.1627 k = 0.3636-0.3762-0.2409 ( 872 PWs) bands (ev): -25.2671 -25.2671 -11.3018 -11.3018 -6.3422 -6.3422 -5.2890 -5.2890 -4.3497 -4.3497 1.9085 1.9085 2.6247 2.6247 13.0654 13.0654 14.5601 14.5601 17.0714 17.0714 k = 0.3712-0.3841-0.2460 ( 876 PWs) bands (ev): -25.2603 -25.2603 -11.2984 -11.2984 -6.3424 -6.3424 -5.3061 -5.3061 -4.3564 -4.3564 1.8875 1.8875 2.6161 2.6161 13.0805 13.0805 14.6033 14.6033 16.9815 16.9815 k = 0.3788-0.3919-0.2510 ( 878 PWs) bands (ev): -25.2538 -25.2538 -11.2951 -11.2951 -6.3431 -6.3431 -5.3218 -5.3218 -4.3628 -4.3628 1.8675 1.8675 2.6079 2.6079 13.0933 13.0933 14.6481 14.6481 16.8931 16.8931 k = 0.3864-0.3997-0.2560 ( 880 PWs) bands (ev): -25.2475 -25.2475 -11.2920 -11.2920 -6.3444 -6.3444 -5.3361 -5.3361 -4.3689 -4.3689 1.8486 1.8486 2.6001 2.6001 13.1039 13.1039 14.6944 14.6944 16.8066 16.8066 k = 0.3939-0.4076-0.2610 ( 880 PWs) bands (ev): -25.2416 -25.2416 -11.2890 -11.2890 -6.3461 -6.3461 -5.3491 -5.3491 -4.3747 -4.3747 1.8309 1.8309 2.5927 2.5927 13.1127 13.1127 14.7419 14.7419 16.7220 16.7220 k = 0.4015-0.4154-0.2660 ( 877 PWs) bands (ev): -25.2360 -25.2360 -11.2862 -11.2862 -6.3482 -6.3482 -5.3608 -5.3608 -4.3801 -4.3801 1.8143 1.8143 2.5857 2.5857 13.1199 13.1199 14.7904 14.7904 16.6396 16.6396 k = 0.4091-0.4233-0.2711 ( 873 PWs) bands (ev): -25.2308 -25.2308 -11.2835 -11.2835 -6.3506 -6.3506 -5.3712 -5.3712 -4.3852 -4.3852 1.7989 1.7989 2.5793 2.5793 13.1256 13.1256 14.8396 14.8396 16.5594 16.5594 k = 0.4167-0.4311-0.2761 ( 871 PWs) bands (ev): -25.2260 -25.2260 -11.2810 -11.2810 -6.3531 -6.3531 -5.3806 -5.3806 -4.3899 -4.3899 1.7847 1.7847 2.5733 2.5733 13.1302 13.1302 14.8892 14.8892 16.4816 16.4816 k = 0.4242-0.4389-0.2811 ( 873 PWs) bands (ev): -25.2215 -25.2215 -11.2787 -11.2787 -6.3559 -6.3559 -5.3888 -5.3888 -4.3942 -4.3942 1.7716 1.7716 2.5677 2.5677 13.1338 13.1338 14.9391 14.9391 16.4063 16.4063 k = 0.4318-0.4468-0.2861 ( 873 PWs) bands (ev): -25.2174 -25.2174 -11.2766 -11.2766 -6.3586 -6.3586 -5.3961 -5.3961 -4.3981 -4.3981 1.7597 1.7597 2.5627 2.5627 13.1366 13.1366 14.9889 14.9889 16.3337 16.3337 k = 0.4394-0.4546-0.2911 ( 872 PWs) bands (ev): -25.2138 -25.2138 -11.2747 -11.2747 -6.3613 -6.3613 -5.4023 -5.4023 -4.4017 -4.4017 1.7490 1.7490 2.5581 2.5581 13.1387 13.1387 15.0383 15.0383 16.2642 16.2642 k = 0.4470-0.4624-0.2962 ( 868 PWs) bands (ev): -25.2105 -25.2105 -11.2730 -11.2730 -6.3639 -6.3639 -5.4077 -5.4077 -4.4048 -4.4048 1.7396 1.7396 2.5541 2.5541 13.1403 13.1403 15.0869 15.0869 16.1981 16.1981 k = 0.4545-0.4703-0.3012 ( 870 PWs) bands (ev): -25.2077 -25.2077 -11.2716 -11.2716 -6.3663 -6.3663 -5.4122 -5.4122 -4.4075 -4.4075 1.7314 1.7314 2.5506 2.5506 13.1414 13.1414 15.1339 15.1339 16.1360 16.1360 k = 0.4621-0.4781-0.3062 ( 870 PWs) bands (ev): -25.2052 -25.2052 -11.2703 -11.2703 -6.3685 -6.3685 -5.4160 -5.4160 -4.4099 -4.4099 1.7244 1.7244 2.5476 2.5476 13.1422 13.1422 15.1785 15.1785 16.0787 16.0787 k = 0.4697-0.4860-0.3112 ( 870 PWs) bands (ev): -25.2033 -25.2033 -11.2693 -11.2693 -6.3703 -6.3703 -5.4190 -5.4190 -4.4118 -4.4118 1.7187 1.7187 2.5452 2.5452 13.1427 13.1427 15.2195 15.2195 16.0272 16.0272 k = 0.4773-0.4938-0.3162 ( 872 PWs) bands (ev): -25.2017 -25.2017 -11.2684 -11.2684 -6.3718 -6.3718 -5.4213 -5.4213 -4.4133 -4.4133 1.7143 1.7143 2.5433 2.5433 13.1430 13.1430 15.2553 15.2553 15.9834 15.9834 k = 0.4848-0.5016-0.3213 ( 870 PWs) bands (ev): -25.2006 -25.2006 -11.2679 -11.2679 -6.3728 -6.3728 -5.4229 -5.4229 -4.4143 -4.4143 1.7111 1.7111 2.5419 2.5419 13.1432 13.1432 15.2837 15.2837 15.9493 15.9493 k = 0.4924-0.5095-0.3263 ( 872 PWs) bands (ev): -25.1999 -25.1999 -11.2675 -11.2675 -6.3735 -6.3735 -5.4239 -5.4239 -4.4150 -4.4150 1.7092 1.7092 2.5411 2.5411 13.1433 13.1433 15.3021 15.3021 15.9274 15.9274 k = 0.5000-0.5173-0.3313 ( 872 PWs) bands (ev): -25.1997 -25.1997 -11.2674 -11.2674 -6.3737 -6.3737 -5.4242 -5.4242 -4.4152 -4.4152 1.7086 1.7086 2.5408 2.5408 13.1433 13.1433 15.3086 15.3086 15.9198 15.9198 k = 0.5000-0.5173-0.3313 ( 872 PWs) bands (ev): -25.1997 -25.1997 -11.2674 -11.2674 -6.3737 -6.3737 -5.4242 -5.4242 -4.4152 -4.4152 1.7086 1.7086 2.5408 2.5408 13.1433 13.1433 15.3086 15.3086 15.9198 15.9198 k = 0.5000-0.5109-0.3413 ( 872 PWs) bands (ev): -25.1996 -25.1996 -11.2674 -11.2674 -6.3732 -6.3732 -5.4241 -5.4241 -4.4161 -4.4161 1.7090 1.7090 2.5397 2.5397 13.1435 13.1435 15.3110 15.3110 15.9195 15.9195 k = 0.5000-0.5045-0.3513 ( 872 PWs) bands (ev): -25.1994 -25.1994 -11.2674 -11.2674 -6.3716 -6.3716 -5.4239 -5.4239 -4.4190 -4.4190 1.7101 1.7101 2.5365 2.5365 13.1440 13.1440 15.3184 15.3184 15.9188 15.9188 k = 0.5000-0.4981-0.3614 ( 872 PWs) bands (ev): -25.1990 -25.1990 -11.2675 -11.2675 -6.3689 -6.3689 -5.4235 -5.4235 -4.4238 -4.4238 1.7121 1.7121 2.5312 2.5312 13.1449 13.1449 15.3306 15.3306 15.9175 15.9175 k = 0.5000-0.4916-0.3714 ( 870 PWs) bands (ev): -25.1985 -25.1985 -11.2675 -11.2675 -6.3651 -6.3651 -5.4230 -5.4230 -4.4304 -4.4304 1.7148 1.7148 2.5238 2.5238 13.1461 13.1461 15.3477 15.3477 15.9159 15.9159 k = 0.5000-0.4852-0.3814 ( 870 PWs) bands (ev): -25.1978 -25.1978 -11.2676 -11.2676 -6.3603 -6.3603 -5.4223 -5.4223 -4.4389 -4.4389 1.7183 1.7183 2.5144 2.5144 13.1476 13.1476 15.3694 15.3694 15.9136 15.9136 k = 0.5000-0.4788-0.3914 ( 868 PWs) bands (ev): -25.1970 -25.1970 -11.2678 -11.2678 -6.3544 -6.3544 -5.4215 -5.4215 -4.4491 -4.4491 1.7225 1.7225 2.5029 2.5029 13.1494 13.1494 15.3958 15.3958 15.9108 15.9108 k = 0.5000-0.4724-0.4014 ( 868 PWs) bands (ev): -25.1960 -25.1960 -11.2679 -11.2679 -6.3475 -6.3475 -5.4207 -5.4207 -4.4609 -4.4609 1.7275 1.7275 2.4895 2.4895 13.1515 13.1515 15.4267 15.4267 15.9076 15.9076 k = 0.5000-0.4660-0.4114 ( 864 PWs) bands (ev): -25.1949 -25.1949 -11.2681 -11.2681 -6.3395 -6.3395 -5.4198 -5.4198 -4.4744 -4.4744 1.7333 1.7333 2.4742 2.4742 13.1540 13.1540 15.4619 15.4619 15.9038 15.9038 k = 0.5000-0.4596-0.4215 ( 862 PWs) bands (ev): -25.1936 -25.1936 -11.2684 -11.2684 -6.3304 -6.3304 -5.4189 -5.4189 -4.4894 -4.4894 1.7398 1.7398 2.4570 2.4570 13.1567 13.1567 15.5014 15.5014 15.8995 15.8995 k = 0.5000-0.4532-0.4315 ( 862 PWs) bands (ev): -25.1922 -25.1922 -11.2687 -11.2687 -6.3203 -6.3203 -5.4180 -5.4180 -4.5058 -4.5058 1.7471 1.7471 2.4380 2.4380 13.1595 13.1595 15.5447 15.5447 15.8946 15.8946 k = 0.5000-0.4467-0.4415 ( 862 PWs) bands (ev): -25.1907 -25.1907 -11.2692 -11.2692 -6.3092 -6.3092 -5.4172 -5.4172 -4.5235 -4.5235 1.7551 1.7551 2.4174 2.4174 13.1625 13.1625 15.5919 15.5919 15.8892 15.8892 k = 0.5000-0.4403-0.4515 ( 862 PWs) bands (ev): -25.1891 -25.1891 -11.2697 -11.2697 -6.2971 -6.2971 -5.4164 -5.4164 -4.5423 -4.5423 1.7638 1.7638 2.3952 2.3952 13.1657 13.1657 15.6425 15.6425 15.8833 15.8833 k = 0.5000-0.4339-0.4615 ( 862 PWs) bands (ev): -25.1874 -25.1874 -11.2703 -11.2703 -6.2840 -6.2840 -5.4159 -5.4159 -4.5621 -4.5621 1.7733 1.7733 2.3715 2.3715 13.1691 13.1691 15.6964 15.6964 15.8768 15.8768 k = 0.5000-0.4275-0.4715 ( 862 PWs) bands (ev): -25.1856 -25.1856 -11.2710 -11.2710 -6.2699 -6.2699 -5.4156 -5.4156 -4.5828 -4.5828 1.7834 1.7834 2.3464 2.3464 13.1725 13.1725 15.7533 15.7533 15.8698 15.8698 k = 0.5000-0.4211-0.4816 ( 858 PWs) bands (ev): -25.1837 -25.1837 -11.2719 -11.2719 -6.2548 -6.2548 -5.4156 -5.4156 -4.6040 -4.6040 1.7943 1.7943 2.3200 2.3200 13.1761 13.1761 15.8128 15.8128 15.8623 15.8623 k = 0.5000-0.4147-0.4916 ( 856 PWs) bands (ev): -25.1818 -25.1818 -11.2730 -11.2730 -6.2388 -6.2388 -5.4161 -5.4161 -4.6258 -4.6258 1.8058 1.8058 2.2924 2.2924 13.1796 13.1796 15.8535 15.8535 15.8754 15.8754 k = 0.5000-0.4083-0.5016 ( 856 PWs) bands (ev): -25.1797 -25.1797 -11.2742 -11.2742 -6.2218 -6.2218 -5.4171 -5.4171 -4.6478 -4.6478 1.8180 1.8180 2.2638 2.2638 13.1831 13.1831 15.8452 15.8452 15.9390 15.9390 k = 0.5000-0.4018-0.5116 ( 856 PWs) bands (ev): -25.1777 -25.1777 -11.2757 -11.2757 -6.2039 -6.2039 -5.4186 -5.4186 -4.6699 -4.6699 1.8308 1.8308 2.2342 2.2342 13.1866 13.1866 15.8361 15.8361 16.0046 16.0046 k = 0.5000-0.3954-0.5216 ( 862 PWs) bands (ev): -25.1755 -25.1755 -11.2773 -11.2773 -6.1851 -6.1851 -5.4210 -5.4210 -4.6918 -4.6918 1.8442 1.8442 2.2037 2.2037 13.1899 13.1899 15.8264 15.8264 16.0714 16.0714 k = 0.5000-0.3890-0.5316 ( 862 PWs) bands (ev): -25.1734 -25.1734 -11.2792 -11.2792 -6.1654 -6.1654 -5.4242 -5.4242 -4.7133 -4.7133 1.8583 1.8583 2.1726 2.1726 13.1930 13.1930 15.8163 15.8163 16.1392 16.1392 k = 0.5000-0.3826-0.5417 ( 864 PWs) bands (ev): -25.1712 -25.1712 -11.2813 -11.2813 -6.1448 -6.1448 -5.4283 -5.4283 -4.7343 -4.7343 1.8729 1.8729 2.1409 2.1409 13.1960 13.1960 15.8058 15.8058 16.2075 16.2075 k = 0.5000-0.3762-0.5517 ( 866 PWs) bands (ev): -25.1690 -25.1690 -11.2838 -11.2838 -6.1234 -6.1234 -5.4335 -5.4335 -4.7543 -4.7543 1.8882 1.8882 2.1088 2.1088 13.1987 13.1987 15.7948 15.7948 16.2758 16.2758 k = 0.5000-0.3698-0.5617 ( 864 PWs) bands (ev): -25.1668 -25.1668 -11.2865 -11.2865 -6.1012 -6.1012 -5.4399 -5.4399 -4.7733 -4.7733 1.9039 1.9039 2.0765 2.0765 13.2011 13.2011 15.7835 15.7835 16.3438 16.3438 k = 0.5000-0.3633-0.5717 ( 860 PWs) bands (ev): -25.1646 -25.1646 -11.2895 -11.2895 -6.0781 -6.0781 -5.4477 -5.4477 -4.7910 -4.7910 1.9199 1.9199 2.0441 2.0441 13.2030 13.2030 15.7719 15.7719 16.4110 16.4110 k = 0.5000-0.3569-0.5817 ( 860 PWs) bands (ev): -25.1624 -25.1624 -11.2929 -11.2929 -6.0543 -6.0543 -5.4568 -5.4568 -4.8073 -4.8073 1.9360 1.9360 2.0123 2.0123 13.2045 13.2045 15.7600 15.7600 16.4770 16.4770 k = 0.5000-0.3505-0.5917 ( 858 PWs) bands (ev): -25.1603 -25.1603 -11.2967 -11.2967 -6.0297 -6.0297 -5.4673 -5.4673 -4.8219 -4.8219 1.9493 1.9493 1.9837 1.9837 13.2055 13.2055 15.7479 15.7479 16.5412 16.5412 k = 0.5000-0.3441-0.6017 ( 860 PWs) bands (ev): -25.1582 -25.1582 -11.3009 -11.3009 -6.0043 -6.0043 -5.4793 -5.4793 -4.8348 -4.8348 1.9388 1.9388 1.9796 1.9796 13.2059 13.2059 15.7357 15.7357 16.6033 16.6033 k = 0.5000-0.3377-0.6118 ( 860 PWs) bands (ev): -25.1562 -25.1562 -11.3054 -11.3054 -5.9783 -5.9783 -5.4927 -5.4927 -4.8459 -4.8459 1.9094 1.9094 1.9951 1.9951 13.2056 13.2056 15.7235 15.7235 16.6629 16.6629 k = 0.5000-0.3313-0.6218 ( 862 PWs) bands (ev): -25.1543 -25.1543 -11.3104 -11.3104 -5.9516 -5.9516 -5.5074 -5.5074 -4.8552 -4.8552 1.8782 1.8782 2.0133 2.0133 13.2046 13.2046 15.7113 15.7113 16.7194 16.7194 k = 0.5000-0.3249-0.6318 ( 862 PWs) bands (ev): -25.1525 -25.1525 -11.3159 -11.3159 -5.9242 -5.9242 -5.5233 -5.5233 -4.8626 -4.8626 1.8471 1.8471 2.0325 2.0325 13.2028 13.2028 15.6991 15.6991 16.7724 16.7724 k = 0.5000-0.3184-0.6418 ( 862 PWs) bands (ev): -25.1508 -25.1508 -11.3218 -11.3218 -5.8963 -5.8963 -5.5404 -5.5404 -4.8683 -4.8683 1.8165 1.8165 2.0522 2.0522 13.2002 13.2002 15.6873 15.6873 16.8216 16.8216 k = 0.5000-0.3120-0.6518 ( 862 PWs) bands (ev): -25.1492 -25.1492 -11.3283 -11.3283 -5.8677 -5.8677 -5.5583 -5.5583 -4.8723 -4.8723 1.7865 1.7865 2.0724 2.0724 13.1966 13.1966 15.6757 15.6757 16.8666 16.8666 k = 0.5000-0.3056-0.6618 ( 862 PWs) bands (ev): -25.1477 -25.1477 -11.3352 -11.3352 -5.8386 -5.8386 -5.5769 -5.5769 -4.8746 -4.8746 1.7573 1.7573 2.0930 2.0930 13.1920 13.1920 15.6645 15.6645 16.9068 16.9068 k = 0.5000-0.2992-0.6719 ( 864 PWs) bands (ev): -25.1464 -25.1464 -11.3427 -11.3427 -5.8090 -5.8090 -5.5961 -5.5961 -4.8755 -4.8755 1.7291 1.7291 2.1140 2.1140 13.1863 13.1863 15.6539 15.6539 16.9421 16.9421 k = 0.5000-0.2928-0.6819 ( 864 PWs) bands (ev): -25.1452 -25.1452 -11.3508 -11.3508 -5.7789 -5.7789 -5.6155 -5.6155 -4.8751 -4.8751 1.7019 1.7019 2.1353 2.1353 13.1795 13.1795 15.6440 15.6440 16.9719 16.9719 k = 0.5000-0.2864-0.6919 ( 862 PWs) bands (ev): -25.1442 -25.1442 -11.3594 -11.3594 -5.7485 -5.7485 -5.6349 -5.6349 -4.8733 -4.8733 1.6759 1.6759 2.1570 2.1570 13.1714 13.1714 15.6348 15.6348 16.9962 16.9962 k = 0.5000-0.2800-0.7019 ( 868 PWs) bands (ev): -25.1434 -25.1434 -11.3686 -11.3686 -5.7181 -5.7181 -5.6540 -5.6540 -4.8705 -4.8705 1.6511 1.6511 2.1790 2.1790 13.1620 13.1620 15.6264 15.6264 17.0144 17.0144 k = 0.5000-0.2735-0.7119 ( 868 PWs) bands (ev): -25.1428 -25.1428 -11.3784 -11.3784 -5.6909 -5.6909 -5.6690 -5.6690 -4.8667 -4.8667 1.6276 1.6276 2.2012 2.2012 13.1512 13.1512 15.6191 15.6191 17.0264 17.0264 k = 0.5000-0.2671-0.7219 ( 866 PWs) bands (ev): -25.1424 -25.1424 -11.3888 -11.3888 -5.6959 -5.6959 -5.6511 -5.6511 -4.8620 -4.8620 1.6056 1.6056 2.2238 2.2238 13.1391 13.1391 15.6131 15.6131 17.0320 17.0320 k = 0.5000-0.2607-0.7320 ( 870 PWs) bands (ev): -25.1422 -25.1422 -11.3998 -11.3998 -5.7131 -5.7131 -5.6200 -5.6200 -4.8565 -4.8565 1.5851 1.5851 2.2465 2.2465 13.1253 13.1253 15.6082 15.6082 17.0310 17.0310 k = 0.5000-0.2543-0.7420 ( 868 PWs) bands (ev): -25.1423 -25.1423 -11.4115 -11.4115 -5.7303 -5.7303 -5.5878 -5.5878 -4.8503 -4.8503 1.5661 1.5661 2.2694 2.2694 13.1101 13.1101 15.6049 15.6049 17.0234 17.0234 k = 0.5000-0.2479-0.7520 ( 868 PWs) bands (ev): -25.1425 -25.1425 -11.4238 -11.4238 -5.7469 -5.7469 -5.5552 -5.5552 -4.8436 -4.8436 1.5488 1.5488 2.2924 2.2924 13.0932 13.0932 15.6031 15.6031 17.0090 17.0090 k = 0.5000-0.2415-0.7620 ( 868 PWs) bands (ev): -25.1430 -25.1430 -11.4367 -11.4367 -5.7625 -5.7625 -5.5223 -5.5223 -4.8363 -4.8363 1.5332 1.5332 2.3156 2.3156 13.0747 13.0747 15.6029 15.6029 16.9877 16.9877 k = 0.5000-0.2350-0.7720 ( 866 PWs) bands (ev): -25.1437 -25.1437 -11.4502 -11.4502 -5.7770 -5.7770 -5.4892 -5.4892 -4.8285 -4.8285 1.5194 1.5194 2.3390 2.3390 13.0546 13.0546 15.6046 15.6046 16.9596 16.9596 k = 0.5000-0.2286-0.7820 ( 868 PWs) bands (ev): -25.1447 -25.1447 -11.4645 -11.4645 -5.7903 -5.7903 -5.4558 -5.4558 -4.8203 -4.8203 1.5074 1.5074 2.3624 2.3624 13.0327 13.0327 15.6082 15.6082 16.9247 16.9247 k = 0.5000-0.2222-0.7921 ( 868 PWs) bands (ev): -25.1460 -25.1460 -11.4793 -11.4793 -5.8023 -5.8023 -5.4224 -5.4224 -4.8118 -4.8118 1.4972 1.4972 2.3859 2.3859 13.0091 13.0091 15.6137 15.6137 16.8832 16.8832 k = 0.7949-0.1030-0.5331 ( 868 PWs) bands (ev): -25.1460 -25.1460 -11.4793 -11.4793 -5.8023 -5.8023 -5.4224 -5.4224 -4.8118 -4.8118 1.4972 1.4972 2.3859 2.3859 13.0091 13.0091 15.6137 15.6137 16.8832 16.8832 k = 0.7905-0.0984-0.5231 ( 868 PWs) bands (ev): -25.1475 -25.1475 -11.4949 -11.4949 -5.8129 -5.8129 -5.3887 -5.3887 -4.8030 -4.8030 1.4890 1.4890 2.4095 2.4095 12.9836 12.9836 15.6214 15.6214 16.8350 16.8350 k = 0.7860-0.0937-0.5131 ( 868 PWs) bands (ev): -25.1494 -25.1494 -11.5110 -11.5110 -5.8221 -5.8221 -5.3550 -5.3550 -4.7939 -4.7939 1.4827 1.4827 2.4331 2.4331 12.9565 12.9565 15.6312 15.6312 16.7806 16.7806 k = 0.7815-0.0891-0.5030 ( 864 PWs) bands (ev): -25.1514 -25.1514 -11.5278 -11.5278 -5.8297 -5.8297 -5.3213 -5.3213 -4.7847 -4.7847 1.4784 1.4784 2.4567 2.4567 12.9276 12.9276 15.6433 15.6433 16.7200 16.7200 k = 0.7770-0.0845-0.4930 ( 868 PWs) bands (ev): -25.1538 -25.1538 -11.5453 -11.5453 -5.8357 -5.8357 -5.2876 -5.2876 -4.7752 -4.7752 1.4761 1.4761 2.4803 2.4803 12.8970 12.8970 15.6577 15.6577 16.6534 16.6534 k = 0.7726-0.0799-0.4829 ( 868 PWs) bands (ev): -25.1565 -25.1565 -11.5633 -11.5633 -5.8400 -5.8400 -5.2539 -5.2539 -4.7657 -4.7657 1.4758 1.4758 2.5038 2.5038 12.8647 12.8647 15.6745 15.6745 16.5814 16.5814 k = 0.7681-0.0752-0.4729 ( 868 PWs) bands (ev): -25.1594 -25.1594 -11.5820 -11.5820 -5.8427 -5.8427 -5.2203 -5.2203 -4.7561 -4.7561 1.4776 1.4776 2.5272 2.5272 12.8308 12.8308 15.6937 15.6937 16.5041 16.5041 k = 0.7636-0.0706-0.4629 ( 870 PWs) bands (ev): -25.1626 -25.1626 -11.6012 -11.6012 -5.8435 -5.8435 -5.1868 -5.1868 -4.7464 -4.7464 1.4815 1.4815 2.5505 2.5505 12.7952 12.7952 15.7153 15.7153 16.4218 16.4218 k = 0.7592-0.0660-0.4528 ( 876 PWs) bands (ev): -25.1661 -25.1661 -11.6210 -11.6210 -5.8426 -5.8426 -5.1535 -5.1535 -4.7366 -4.7366 1.4874 1.4874 2.5736 2.5736 12.7581 12.7581 15.7393 15.7393 16.3349 16.3349 k = 0.7547-0.0614-0.4428 ( 874 PWs) bands (ev): -25.1699 -25.1699 -11.6413 -11.6413 -5.8399 -5.8399 -5.1204 -5.1204 -4.7269 -4.7269 1.4953 1.4953 2.5967 2.5967 12.7195 12.7195 15.7658 15.7658 16.2438 16.2438 k = 0.7502-0.0568-0.4328 ( 872 PWs) bands (ev): -25.1740 -25.1740 -11.6621 -11.6621 -5.8354 -5.8354 -5.0875 -5.0875 -4.7171 -4.7171 1.5054 1.5054 2.6196 2.6196 12.6795 12.6795 15.7946 15.7946 16.1486 16.1486 k = 0.7458-0.0521-0.4227 ( 872 PWs) bands (ev): -25.1783 -25.1783 -11.6835 -11.6835 -5.8291 -5.8291 -5.0548 -5.0548 -4.7074 -4.7074 1.5175 1.5175 2.6422 2.6422 12.6381 12.6381 15.8258 15.8258 16.0499 16.0499 k = 0.7413-0.0475-0.4127 ( 874 PWs) bands (ev): -25.1830 -25.1830 -11.7053 -11.7053 -5.8209 -5.8209 -5.0225 -5.0225 -4.6977 -4.6977 1.5316 1.5316 2.6647 2.6647 12.5955 12.5955 15.8592 15.8592 15.9478 15.9478 k = 0.7368-0.0429-0.4026 ( 878 PWs) bands (ev): -25.1879 -25.1879 -11.7276 -11.7276 -5.8110 -5.8110 -4.9904 -4.9904 -4.6881 -4.6881 1.5477 1.5477 2.6869 2.6869 12.5515 12.5515 15.8424 15.8424 15.8951 15.8951 k = 0.7324-0.0383-0.3926 ( 878 PWs) bands (ev): -25.1930 -25.1930 -11.7503 -11.7503 -5.7991 -5.7991 -4.9587 -4.9587 -4.6786 -4.6786 1.5658 1.5658 2.7089 2.7089 12.5065 12.5065 15.7347 15.7347 15.9327 15.9327 k = 0.7279-0.0336-0.3826 ( 878 PWs) bands (ev): -25.1984 -25.1984 -11.7734 -11.7734 -5.7855 -5.7855 -4.9273 -4.9273 -4.6691 -4.6691 1.5859 1.5859 2.7306 2.7306 12.4605 12.4605 15.6245 15.6245 15.9723 15.9723 k = 0.7234-0.0290-0.3725 ( 876 PWs) bands (ev): -25.2040 -25.2040 -11.7968 -11.7968 -5.7701 -5.7701 -4.8964 -4.8964 -4.6597 -4.6597 1.6079 1.6079 2.7520 2.7520 12.4135 12.4135 15.5122 15.5122 16.0137 16.0137 k = 0.7190-0.0244-0.3625 ( 874 PWs) bands (ev): -25.2099 -25.2099 -11.8206 -11.8206 -5.7529 -5.7529 -4.8659 -4.8659 -4.6505 -4.6505 1.6317 1.6317 2.7732 2.7732 12.3656 12.3656 15.3979 15.3979 16.0566 16.0566 k = 0.7145-0.0198-0.3524 ( 876 PWs) bands (ev): -25.2160 -25.2160 -11.8447 -11.8447 -5.7340 -5.7340 -4.8358 -4.8358 -4.6413 -4.6413 1.6573 1.6573 2.7940 2.7940 12.3170 12.3170 15.2821 15.2821 16.1008 16.1008 k = 0.7100-0.0151-0.3424 ( 876 PWs) bands (ev): -25.2223 -25.2223 -11.8690 -11.8690 -5.7134 -5.7134 -4.8062 -4.8062 -4.6323 -4.6323 1.6847 1.6847 2.8144 2.8144 12.2676 12.2676 15.1648 15.1648 16.1459 16.1459 k = 0.7055-0.0105-0.3324 ( 876 PWs) bands (ev): -25.2288 -25.2288 -11.8935 -11.8935 -5.6911 -5.6911 -4.7771 -4.7771 -4.6234 -4.6234 1.7138 1.7138 2.8345 2.8345 12.2176 12.2176 15.0464 15.0464 16.1917 16.1917 k = 0.7011-0.0059-0.3223 ( 878 PWs) bands (ev): -25.2355 -25.2355 -11.9183 -11.9183 -5.6673 -5.6673 -4.7485 -4.7485 -4.6146 -4.6146 1.7447 1.7447 2.8543 2.8543 12.1670 12.1670 14.9270 14.9270 16.2376 16.2376 k = 0.6966-0.0013-0.3123 ( 876 PWs) bands (ev): -25.2424 -25.2424 -11.9431 -11.9431 -5.6418 -5.6418 -4.7205 -4.7205 -4.6059 -4.6059 1.7771 1.7771 2.8737 2.8737 12.1160 12.1160 14.8069 14.8069 16.2834 16.2834 k = 0.6921 0.0033-0.3022 ( 876 PWs) bands (ev): -25.2495 -25.2495 -11.9681 -11.9681 -5.6149 -5.6149 -4.6930 -4.6930 -4.5973 -4.5973 1.8110 1.8110 2.8927 2.8927 12.0646 12.0646 14.6863 14.6863 16.3284 16.3284 k = 0.6877 0.0080-0.2922 ( 870 PWs) bands (ev): -25.2567 -25.2567 -11.9932 -11.9932 -5.5865 -5.5865 -4.6661 -4.6661 -4.5889 -4.5889 1.8464 1.8464 2.9113 2.9113 12.0130 12.0130 14.5653 14.5653 16.3722 16.3722 k = 0.6832 0.0126-0.2822 ( 870 PWs) bands (ev): -25.2640 -25.2640 -12.0183 -12.0183 -5.5568 -5.5568 -4.6398 -4.6398 -4.5805 -4.5805 1.8832 1.8832 2.9295 2.9295 11.9611 11.9611 14.4441 14.4441 16.4141 16.4141 k = 0.6787 0.0172-0.2721 ( 868 PWs) bands (ev): -25.2715 -25.2715 -12.0434 -12.0434 -5.5257 -5.5257 -4.6142 -4.6142 -4.5723 -4.5723 1.9213 1.9213 2.9472 2.9472 11.9091 11.9091 14.3229 14.3229 16.4537 16.4537 k = 0.6743 0.0218-0.2621 ( 872 PWs) bands (ev): -25.2792 -25.2792 -12.0685 -12.0685 -5.4935 -5.4935 -4.5892 -4.5892 -4.5641 -4.5641 1.9606 1.9606 2.9646 2.9646 11.8570 11.8570 14.2019 14.2019 16.4903 16.4903 k = 0.6698 0.0265-0.2520 ( 870 PWs) bands (ev): -25.2868 -25.2868 -12.0935 -12.0935 -5.4601 -5.4601 -4.5651 -4.5651 -4.5557 -4.5557 2.0011 2.0011 2.9815 2.9815 11.8049 11.8049 14.0812 14.0812 16.5235 16.5235 k = 0.6653 0.0311-0.2420 ( 870 PWs) bands (ev): -25.2946 -25.2946 -12.1184 -12.1184 -5.4257 -5.4257 -4.5489 -4.5489 -4.5401 -4.5401 2.0426 2.0426 2.9979 2.9979 11.7528 11.7528 13.9610 13.9610 16.5528 16.5528 k = 0.6609 0.0357-0.2320 ( 868 PWs) bands (ev): -25.3024 -25.3024 -12.1431 -12.1431 -5.3904 -5.3904 -4.5406 -4.5406 -4.5174 -4.5174 2.0850 2.0850 3.0139 3.0139 11.7010 11.7010 13.8414 13.8414 16.5779 16.5779 k = 0.6564 0.0403-0.2219 ( 864 PWs) bands (ev): -25.3103 -25.3103 -12.1677 -12.1677 -5.3543 -5.3543 -4.5327 -4.5327 -4.4950 -4.4950 2.1284 2.1284 3.0295 3.0295 11.6494 11.6494 13.7226 13.7226 16.5987 16.5987 k = 0.6519 0.0450-0.2119 ( 866 PWs) bands (ev): -25.3182 -25.3182 -12.1920 -12.1920 -5.3175 -5.3175 -4.5248 -4.5248 -4.4732 -4.4732 2.1724 2.1724 3.0446 3.0446 11.5981 11.5981 13.6048 13.6048 16.6151 16.6151 k = 0.6475 0.0496-0.2018 ( 864 PWs) bands (ev): -25.3261 -25.3261 -12.2160 -12.2160 -5.2801 -5.2801 -4.5169 -4.5169 -4.4521 -4.4521 2.2172 2.2172 3.0593 3.0593 11.5471 11.5471 13.4880 13.4880 16.6272 16.6272 k = 0.6430 0.0542-0.1918 ( 864 PWs) bands (ev): -25.3339 -25.3339 -12.2398 -12.2398 -5.2423 -5.2423 -4.5089 -4.5089 -4.4316 -4.4316 2.2624 2.2624 3.0735 3.0735 11.4966 11.4966 13.3725 13.3725 16.6352 16.6352 k = 0.6385 0.0588-0.1818 ( 866 PWs) bands (ev): -25.3418 -25.3418 -12.2632 -12.2632 -5.2041 -5.2041 -4.5009 -4.5009 -4.4118 -4.4118 2.3081 2.3081 3.0872 3.0872 11.4465 11.4465 13.2584 13.2584 16.6392 16.6392 k = 0.6341 0.0634-0.1717 ( 864 PWs) bands (ev): -25.3496 -25.3496 -12.2863 -12.2863 -5.1659 -5.1659 -4.4927 -4.4927 -4.3927 -4.3927 2.3541 2.3541 3.1004 3.1004 11.3971 11.3971 13.1458 13.1458 16.6398 16.6398 k = 0.6296 0.0681-0.1617 ( 862 PWs) bands (ev): -25.3574 -25.3574 -12.3089 -12.3089 -5.1276 -5.1276 -4.4844 -4.4844 -4.3743 -4.3743 2.4004 2.4004 3.1132 3.1132 11.3483 11.3483 13.0349 13.0349 16.6372 16.6372 k = 0.6251 0.0727-0.1516 ( 860 PWs) bands (ev): -25.3651 -25.3651 -12.3311 -12.3311 -5.0896 -5.0896 -4.4757 -4.4757 -4.3566 -4.3566 2.4467 2.4467 3.1256 3.1256 11.3002 11.3002 12.9258 12.9258 16.6319 16.6319 k = 0.6206 0.0773-0.1416 ( 858 PWs) bands (ev): -25.3727 -25.3727 -12.3528 -12.3528 -5.0519 -5.0519 -4.4668 -4.4668 -4.3395 -4.3395 2.4931 2.4931 3.1374 3.1374 11.2529 11.2529 12.8187 12.8187 16.6241 16.6241 k = 0.6162 0.0819-0.1316 ( 858 PWs) bands (ev): -25.3801 -25.3801 -12.3740 -12.3740 -5.0148 -5.0148 -4.4575 -4.4575 -4.3232 -4.3232 2.5393 2.5393 3.1488 3.1488 11.2064 11.2064 12.7137 12.7137 16.6143 16.6143 k = 0.6117 0.0866-0.1215 ( 856 PWs) bands (ev): -25.3875 -25.3875 -12.3947 -12.3947 -4.9784 -4.9784 -4.4477 -4.4477 -4.3075 -4.3075 2.5852 2.5852 3.1597 3.1597 11.1609 11.1609 12.6110 12.6110 16.6029 16.6029 k = 0.6072 0.0912-0.1115 ( 856 PWs) bands (ev): -25.3947 -25.3947 -12.4148 -12.4148 -4.9431 -4.9431 -4.4373 -4.4373 -4.2925 -4.2925 2.6307 2.6307 3.1702 3.1702 11.1163 11.1163 12.5107 12.5107 16.5900 16.5900 k = 0.6028 0.0958-0.1014 ( 860 PWs) bands (ev): -25.4018 -25.4018 -12.4344 -12.4344 -4.9090 -4.9090 -4.4263 -4.4263 -4.2781 -4.2781 2.6757 2.6757 3.1802 3.1802 11.0728 11.0728 12.4130 12.4130 16.5760 16.5760 k = 0.5983 0.1004-0.0914 ( 862 PWs) bands (ev): -25.4087 -25.4087 -12.4533 -12.4533 -4.8763 -4.8763 -4.4145 -4.4145 -4.2644 -4.2644 2.7200 2.7200 3.1897 3.1897 11.0305 11.0305 12.3179 12.3179 16.5612 16.5612 k = 0.5938 0.1051-0.0814 ( 866 PWs) bands (ev): -25.4154 -25.4154 -12.4715 -12.4715 -4.8452 -4.8452 -4.4018 -4.4018 -4.2514 -4.2514 2.7636 2.7636 3.1988 3.1988 10.9893 10.9893 12.2258 12.2258 16.5457 16.5457 k = 0.5894 0.1097-0.0713 ( 868 PWs) bands (ev): -25.4219 -25.4219 -12.4891 -12.4891 -4.8160 -4.8160 -4.3883 -4.3883 -4.2390 -4.2390 2.8063 2.8063 3.2075 3.2075 10.9493 10.9493 12.1367 12.1367 16.5297 16.5297 k = 0.5849 0.1143-0.0613 ( 874 PWs) bands (ev): -25.4282 -25.4282 -12.5060 -12.5060 -4.7888 -4.7888 -4.3738 -4.3738 -4.2273 -4.2273 2.8478 2.8478 3.2157 3.2157 10.9108 10.9108 12.0507 12.0507 16.5137 16.5137 k = 0.5804 0.1189-0.0513 ( 872 PWs) bands (ev): -25.4342 -25.4342 -12.5222 -12.5222 -4.7637 -4.7637 -4.3584 -4.3584 -4.2162 -4.2162 2.8883 2.8883 3.2235 3.2235 10.8736 10.8736 11.9681 11.9681 16.4976 16.4976 k = 0.5760 0.1235-0.0412 ( 872 PWs) bands (ev): -25.4400 -25.4400 -12.5376 -12.5376 -4.7408 -4.7408 -4.3421 -4.3421 -4.2058 -4.2058 2.9274 2.9274 3.2309 3.2309 10.8380 10.8380 11.8889 11.8889 16.4817 16.4817 k = 0.5715 0.1282-0.0312 ( 870 PWs) bands (ev): -25.4455 -25.4455 -12.5523 -12.5523 -4.7201 -4.7201 -4.3250 -4.3250 -4.1959 -4.1959 2.9652 2.9652 3.2378 3.2378 10.8039 10.8039 11.8134 11.8134 16.4660 16.4660 k = 0.5670 0.1328-0.0211 ( 870 PWs) bands (ev): -25.4508 -25.4508 -12.5661 -12.5661 -4.7016 -4.7016 -4.3073 -4.3073 -4.1867 -4.1867 3.0013 3.0013 3.2443 3.2443 10.7714 10.7714 11.7416 11.7416 16.4508 16.4508 k = 0.5626 0.1374-0.0111 ( 870 PWs) bands (ev): -25.4558 -25.4558 -12.5792 -12.5792 -4.6852 -4.6852 -4.2893 -4.2893 -4.1781 -4.1781 3.0357 3.0357 3.2504 3.2504 10.7407 10.7407 11.6737 11.6737 16.4360 16.4360 k = 0.5581 0.1420-0.0011 ( 870 PWs) bands (ev): -25.4604 -25.4604 -12.5914 -12.5914 -4.6707 -4.6707 -4.2711 -4.2711 -4.1700 -4.1700 3.0684 3.0684 3.2561 3.2561 10.7117 10.7117 11.6098 11.6098 16.4218 16.4218 k = 0.5536 0.1467 0.0090 ( 870 PWs) bands (ev): -25.4648 -25.4648 -12.6028 -12.6028 -4.6581 -4.6581 -4.2531 -4.2531 -4.1625 -4.1625 3.0990 3.0990 3.2614 3.2614 10.6845 10.6845 11.5500 11.5500 16.4084 16.4084 k = 0.5492 0.1513 0.0190 ( 870 PWs) bands (ev): -25.4689 -25.4689 -12.6134 -12.6134 -4.6470 -4.6470 -4.2355 -4.2355 -4.1556 -4.1556 3.1276 3.1276 3.2664 3.2664 10.6593 10.6593 11.4946 11.4946 16.3957 16.3957 k = 0.5447 0.1559 0.0291 ( 872 PWs) bands (ev): -25.4726 -25.4726 -12.6230 -12.6230 -4.6375 -4.6375 -4.2186 -4.2186 -4.1492 -4.1492 3.1540 3.1540 3.2710 3.2710 10.6360 10.6360 11.4435 11.4435 16.3839 16.3839 k = 0.5402 0.1605 0.0391 ( 874 PWs) bands (ev): -25.4760 -25.4760 -12.6318 -12.6318 -4.6294 -4.6294 -4.2027 -4.2027 -4.1433 -4.1433 3.1780 3.1780 3.2754 3.2754 10.6147 10.6147 11.3970 11.3970 16.3730 16.3730 k = 0.5357 0.1652 0.0491 ( 874 PWs) bands (ev): -25.4791 -25.4791 -12.6397 -12.6397 -4.6224 -4.6224 -4.1881 -4.1881 -4.1378 -4.1378 3.1996 3.1996 3.2795 3.2795 10.5955 10.5955 11.3550 11.3550 16.3631 16.3631 k = 0.5313 0.1698 0.0592 ( 878 PWs) bands (ev): -25.4818 -25.4818 -12.6467 -12.6467 -4.6165 -4.6165 -4.1750 -4.1750 -4.1327 -4.1327 3.2184 3.2184 3.2834 3.2834 10.5784 10.5784 11.3178 11.3178 16.3543 16.3543 k = 0.5268 0.1744 0.0692 ( 878 PWs) bands (ev): -25.4842 -25.4842 -12.6528 -12.6528 -4.6116 -4.6116 -4.1637 -4.1637 -4.1280 -4.1280 3.2345 3.2345 3.2873 3.2873 10.5635 10.5635 11.2853 11.2853 16.3465 16.3465 k = 0.5223 0.1790 0.0793 ( 878 PWs) bands (ev): -25.4862 -25.4862 -12.6580 -12.6580 -4.6076 -4.6076 -4.1543 -4.1543 -4.1235 -4.1235 3.2476 3.2476 3.2912 3.2912 10.5508 10.5508 11.2577 11.2577 16.3399 16.3399 k = 0.5179 0.1836 0.0893 ( 878 PWs) bands (ev): -25.4879 -25.4879 -12.6622 -12.6622 -4.6044 -4.6044 -4.1470 -4.1470 -4.1193 -4.1193 3.2577 3.2577 3.2951 3.2951 10.5404 10.5404 11.2350 11.2350 16.3344 16.3344 k = 0.5134 0.1883 0.0993 ( 878 PWs) bands (ev): -25.4892 -25.4892 -12.6655 -12.6655 -4.6020 -4.6020 -4.1416 -4.1416 -4.1156 -4.1156 3.2648 3.2648 3.2989 3.2989 10.5323 10.5323 11.2173 11.2173 16.3301 16.3301 k = 0.5089 0.1929 0.1094 ( 878 PWs) bands (ev): -25.4901 -25.4901 -12.6678 -12.6678 -4.6002 -4.6002 -4.1380 -4.1380 -4.1126 -4.1126 3.2694 3.2694 3.3022 3.3022 10.5264 10.5264 11.2047 11.2047 16.3270 16.3270 k = 0.5045 0.1975 0.1194 ( 878 PWs) bands (ev): -25.4906 -25.4906 -12.6692 -12.6692 -4.5992 -4.5992 -4.1360 -4.1360 -4.1107 -4.1107 3.2719 3.2719 3.3044 3.3044 10.5229 10.5229 11.1971 11.1971 16.3252 16.3252 k = 0.5000 0.2021 0.1295 ( 878 PWs) bands (ev): -25.4908 -25.4908 -12.6697 -12.6697 -4.5989 -4.5989 -4.1353 -4.1353 -4.1101 -4.1101 3.2727 3.2727 3.3052 3.3052 10.5218 10.5218 11.1945 11.1945 16.3246 16.3246 k = 0.5000 0.2021 0.1295 ( 878 PWs) bands (ev): -25.4908 -25.4908 -12.6697 -12.6697 -4.5989 -4.5989 -4.1353 -4.1353 -4.1101 -4.1101 3.2727 3.2727 3.3052 3.3052 10.5218 10.5218 11.1945 11.1945 16.3246 16.3246 k = 0.4894 0.1978 0.1267 ( 878 PWs) bands (ev): -25.4909 -25.4909 -12.6686 -12.6686 -4.6011 -4.6011 -4.1352 -4.1352 -4.1100 -4.1100 3.2724 3.2724 3.3049 3.3049 10.5205 10.5205 11.2001 11.2001 16.3236 16.3236 k = 0.4787 0.1935 0.1240 ( 878 PWs) bands (ev): -25.4912 -25.4912 -12.6654 -12.6654 -4.6077 -4.6077 -4.1349 -4.1349 -4.1096 -4.1096 3.2716 3.2716 3.3041 3.3041 10.5167 10.5167 11.2165 11.2165 16.3208 16.3208 k = 0.4681 0.1892 0.1212 ( 878 PWs) bands (ev): -25.4917 -25.4917 -12.6600 -12.6600 -4.6187 -4.6187 -4.1343 -4.1343 -4.1091 -4.1091 3.2702 3.2702 3.3027 3.3027 10.5109 10.5109 11.2433 11.2433 16.3160 16.3160 k = 0.4574 0.1849 0.1184 ( 878 PWs) bands (ev): -25.4924 -25.4924 -12.6524 -12.6524 -4.6340 -4.6340 -4.1336 -4.1336 -4.1083 -4.1083 3.2683 3.2683 3.3008 3.3008 10.5038 10.5038 11.2798 11.2798 16.3095 16.3095 k = 0.4468 0.1806 0.1157 ( 875 PWs) bands (ev): -25.4932 -25.4932 -12.6427 -12.6427 -4.6535 -4.6535 -4.1326 -4.1326 -4.1074 -4.1074 3.2659 3.2659 3.2984 3.2984 10.4960 10.4960 11.3252 11.3252 16.3011 16.3011 k = 0.4362 0.1763 0.1129 ( 875 PWs) bands (ev): -25.4943 -25.4943 -12.6309 -12.6309 -4.6772 -4.6772 -4.1314 -4.1314 -4.1062 -4.1062 3.2629 3.2629 3.2954 3.2954 10.4882 10.4882 11.3787 11.3787 16.2910 16.2910 k = 0.4255 0.1720 0.1102 ( 875 PWs) bands (ev): -25.4955 -25.4955 -12.6170 -12.6170 -4.7050 -4.7050 -4.1300 -4.1300 -4.1048 -4.1048 3.2595 3.2595 3.2919 3.2919 10.4808 10.4808 11.4398 11.4398 16.2793 16.2793 k = 0.4149 0.1677 0.1074 ( 869 PWs) bands (ev): -25.4969 -25.4969 -12.6010 -12.6010 -4.7367 -4.7367 -4.1285 -4.1285 -4.1032 -4.1032 3.2556 3.2556 3.2880 3.2880 10.4744 10.4744 11.5077 11.5077 16.2661 16.2661 k = 0.4043 0.1634 0.1047 ( 863 PWs) bands (ev): -25.4984 -25.4984 -12.5830 -12.5830 -4.7722 -4.7722 -4.1267 -4.1267 -4.1014 -4.1014 3.2512 3.2512 3.2836 3.2836 10.4692 10.4692 11.5820 11.5820 16.2515 16.2515 k = 0.3936 0.1591 0.1019 ( 863 PWs) bands (ev): -25.5002 -25.5002 -12.5631 -12.5631 -4.8114 -4.8114 -4.1247 -4.1247 -4.0995 -4.0995 3.2463 3.2463 3.2787 3.2787 10.4654 10.4654 11.6622 11.6622 16.2355 16.2355 k = 0.3830 0.1548 0.0992 ( 863 PWs) bands (ev): -25.5021 -25.5021 -12.5412 -12.5412 -4.8542 -4.8542 -4.1226 -4.1226 -4.0973 -4.0973 3.2410 3.2410 3.2734 3.2734 10.4632 10.4632 11.7479 11.7479 16.2184 16.2184 k = 0.3723 0.1505 0.0964 ( 860 PWs) bands (ev): -25.5041 -25.5041 -12.5174 -12.5174 -4.9002 -4.9002 -4.1203 -4.1203 -4.0950 -4.0950 3.2353 3.2353 3.2677 3.2677 10.4626 10.4626 11.8387 11.8387 16.2004 16.2004 k = 0.3617 0.1462 0.0937 ( 860 PWs) bands (ev): -25.5063 -25.5063 -12.4918 -12.4918 -4.9494 -4.9494 -4.1178 -4.1178 -4.0926 -4.0926 3.2292 3.2292 3.2616 3.2616 10.4638 10.4638 11.9344 11.9344 16.1816 16.1816 k = 0.3511 0.1419 0.0909 ( 848 PWs) bands (ev): -25.5085 -25.5085 -12.4645 -12.4645 -5.0015 -5.0015 -4.1152 -4.1152 -4.0900 -4.0900 3.2227 3.2227 3.2551 3.2551 10.4666 10.4666 12.0347 12.0347 16.1628 16.1628 k = 0.3404 0.1376 0.0881 ( 851 PWs) bands (ev): -25.5109 -25.5109 -12.4355 -12.4355 -5.0564 -5.0564 -4.1125 -4.1125 -4.0872 -4.0872 3.2159 3.2159 3.2482 3.2482 10.4712 10.4712 12.1387 12.1387 16.1432 16.1432 k = 0.3298 0.1333 0.0854 ( 851 PWs) bands (ev): -25.5134 -25.5134 -12.4048 -12.4048 -5.1138 -5.1138 -4.1097 -4.1097 -4.0844 -4.0844 3.2088 3.2088 3.2411 3.2411 10.4773 10.4773 12.2465 12.2465 16.1238 16.1238 k = 0.3191 0.1290 0.0826 ( 851 PWs) bands (ev): -25.5160 -25.5160 -12.3726 -12.3726 -5.1735 -5.1735 -4.1067 -4.1067 -4.0814 -4.0814 3.2015 3.2015 3.2337 3.2337 10.4850 10.4850 12.3575 12.3575 16.1047 16.1047 k = 0.3085 0.1247 0.0799 ( 854 PWs) bands (ev): -25.5188 -25.5188 -12.3390 -12.3390 -5.2352 -5.2352 -4.1036 -4.1036 -4.0783 -4.0783 3.1939 3.1939 3.2262 3.2262 10.4942 10.4942 12.4713 12.4713 16.0861 16.0861 k = 0.2979 0.1204 0.0771 ( 854 PWs) bands (ev): -25.5215 -25.5215 -12.3041 -12.3041 -5.2988 -5.2988 -4.1005 -4.1005 -4.0752 -4.0752 3.1862 3.1862 3.2184 3.2184 10.5048 10.5048 12.5874 12.5874 16.0691 16.0691 k = 0.2872 0.1161 0.0744 ( 854 PWs) bands (ev): -25.5243 -25.5243 -12.2679 -12.2679 -5.3639 -5.3639 -4.0973 -4.0973 -4.0719 -4.0719 3.1782 3.1782 3.2104 3.2104 10.5167 10.5167 12.7052 12.7052 16.0539 16.0539 k = 0.2766 0.1118 0.0716 ( 854 PWs) bands (ev): -25.5272 -25.5272 -12.2306 -12.2306 -5.4304 -5.4304 -4.0940 -4.0940 -4.0686 -4.0686 3.1701 3.1701 3.2023 3.2023 10.5298 10.5298 12.8241 12.8241 16.0409 16.0409 k = 0.2660 0.1075 0.0689 ( 854 PWs) bands (ev): -25.5301 -25.5301 -12.1922 -12.1922 -5.4980 -5.4980 -4.0906 -4.0906 -4.0653 -4.0653 3.1620 3.1620 3.1941 3.1941 10.5441 10.5441 12.9433 12.9433 16.0310 16.0310 k = 0.2553 0.1032 0.0661 ( 854 PWs) bands (ev): -25.5330 -25.5330 -12.1530 -12.1530 -5.5664 -5.5664 -4.0873 -4.0873 -4.0619 -4.0619 3.1538 3.1538 3.1859 3.1859 10.5593 10.5593 13.0622 13.0622 16.0249 16.0249 k = 0.2447 0.0989 0.0634 ( 860 PWs) bands (ev): -25.5359 -25.5359 -12.1131 -12.1131 -5.6354 -5.6354 -4.0839 -4.0839 -4.0586 -4.0586 3.1455 3.1455 3.1776 3.1776 10.5754 10.5754 13.1796 13.1796 16.0231 16.0231 k = 0.2340 0.0946 0.0606 ( 860 PWs) bands (ev): -25.5387 -25.5387 -12.0726 -12.0726 -5.7046 -5.7046 -4.0806 -4.0806 -4.0552 -4.0552 3.1372 3.1372 3.1693 3.1693 10.5923 10.5923 13.2947 13.2947 16.0271 16.0271 k = 0.2234 0.0903 0.0578 ( 860 PWs) bands (ev): -25.5416 -25.5416 -12.0316 -12.0316 -5.7738 -5.7738 -4.0772 -4.0772 -4.0518 -4.0518 3.1291 3.1291 3.1611 3.1611 10.6099 10.6099 13.4063 13.4063 16.0375 16.0375 k = 0.2128 0.0860 0.0551 ( 863 PWs) bands (ev): -25.5444 -25.5444 -11.9903 -11.9903 -5.8427 -5.8427 -4.0739 -4.0739 -4.0486 -4.0486 3.1209 3.1209 3.1529 3.1529 10.6279 10.6279 13.5133 13.5133 16.0556 16.0556 k = 0.2021 0.0817 0.0523 ( 866 PWs) bands (ev): -25.5472 -25.5472 -11.9490 -11.9490 -5.9111 -5.9111 -4.0707 -4.0707 -4.0453 -4.0453 3.1130 3.1130 3.1449 3.1449 10.6464 10.6464 13.6145 13.6145 16.0823 16.0823 k = 0.1915 0.0774 0.0496 ( 866 PWs) bands (ev): -25.5499 -25.5499 -11.9078 -11.9078 -5.9786 -5.9786 -4.0675 -4.0675 -4.0421 -4.0421 3.1052 3.1052 3.1371 3.1371 10.6651 10.6651 13.7088 13.7088 16.1185 16.1185 k = 0.1809 0.0731 0.0468 ( 866 PWs) bands (ev): -25.5526 -25.5526 -11.8668 -11.8668 -6.0450 -6.0450 -4.0643 -4.0643 -4.0389 -4.0389 3.0976 3.0976 3.1295 3.1295 10.6839 10.6839 13.7952 13.7952 16.1652 16.1652 k = 0.1702 0.0688 0.0441 ( 866 PWs) bands (ev): -25.5551 -25.5551 -11.8264 -11.8264 -6.1098 -6.1098 -4.0613 -4.0613 -4.0359 -4.0359 3.0902 3.0902 3.1221 3.1221 10.7027 10.7027 13.8728 13.8728 16.2229 16.2229 k = 0.1596 0.0645 0.0413 ( 866 PWs) bands (ev): -25.5576 -25.5576 -11.7866 -11.7866 -6.1730 -6.1730 -4.0584 -4.0584 -4.0329 -4.0329 3.0831 3.0831 3.1149 3.1149 10.7213 10.7213 13.9412 13.9412 16.2918 16.2918 k = 0.1489 0.0602 0.0386 ( 866 PWs) bands (ev): -25.5600 -25.5600 -11.7479 -11.7479 -6.2340 -6.2340 -4.0555 -4.0555 -4.0301 -4.0301 3.0763 3.0763 3.1081 3.1081 10.7396 10.7396 14.0002 14.0002 16.3716 16.3716 k = 0.1383 0.0559 0.0358 ( 866 PWs) bands (ev): -25.5622 -25.5622 -11.7103 -11.7103 -6.2927 -6.2927 -4.0529 -4.0529 -4.0274 -4.0274 3.0698 3.0698 3.1016 3.1016 10.7575 10.7575 14.0501 14.0501 16.4617 16.4617 k = 0.1277 0.0516 0.0331 ( 866 PWs) bands (ev): -25.5643 -25.5643 -11.6741 -11.6741 -6.3486 -6.3486 -4.0503 -4.0503 -4.0249 -4.0249 3.0636 3.0636 3.0954 3.0954 10.7748 10.7748 14.0914 14.0914 16.5609 16.5609 k = 0.1170 0.0473 0.0303 ( 866 PWs) bands (ev): -25.5663 -25.5663 -11.6396 -11.6396 -6.4016 -6.4016 -4.0479 -4.0479 -4.0225 -4.0225 3.0579 3.0579 3.0897 3.0897 10.7914 10.7914 14.1248 14.1248 16.6678 16.6678 k = 0.1064 0.0430 0.0275 ( 869 PWs) bands (ev): -25.5682 -25.5682 -11.6070 -11.6070 -6.4512 -6.4512 -4.0457 -4.0457 -4.0202 -4.0202 3.0526 3.0526 3.0843 3.0843 10.8070 10.8070 14.1512 14.1512 16.7804 16.7804 k = 0.0957 0.0387 0.0248 ( 869 PWs) bands (ev): -25.5699 -25.5699 -11.5765 -11.5765 -6.4972 -6.4972 -4.0436 -4.0436 -4.0182 -4.0182 3.0477 3.0477 3.0794 3.0794 10.8217 10.8217 14.1718 14.1718 16.8967 16.8967 k = 0.0851 0.0344 0.0220 ( 869 PWs) bands (ev): -25.5714 -25.5714 -11.5485 -11.5485 -6.5393 -6.5393 -4.0418 -4.0418 -4.0163 -4.0163 3.0432 3.0432 3.0749 3.0749 10.8352 10.8352 14.1874 14.1874 17.0143 17.0143 k = 0.0745 0.0301 0.0193 ( 869 PWs) bands (ev): -25.5728 -25.5728 -11.5232 -11.5232 -6.5772 -6.5772 -4.0401 -4.0401 -4.0147 -4.0147 3.0392 3.0392 3.0710 3.0710 10.8475 10.8475 14.1991 14.1991 17.1305 17.1305 k = 0.0638 0.0258 0.0165 ( 869 PWs) bands (ev): -25.5740 -25.5740 -11.5006 -11.5006 -6.6106 -6.6106 -4.0387 -4.0387 -4.0132 -4.0132 3.0357 3.0357 3.0675 3.0675 10.8584 10.8584 14.2075 14.2075 17.2422 17.2422 k = 0.0532 0.0215 0.0138 ( 869 PWs) bands (ev): -25.5750 -25.5750 -11.4812 -11.4812 -6.6393 -6.6393 -4.0374 -4.0374 -4.0120 -4.0120 3.0328 3.0328 3.0645 3.0645 10.8678 10.8678 14.2134 14.2134 17.3461 17.3461 k = 0.0426 0.0172 0.0110 ( 866 PWs) bands (ev): -25.5758 -25.5758 -11.4650 -11.4650 -6.6631 -6.6631 -4.0364 -4.0364 -4.0109 -4.0109 3.0303 3.0303 3.0620 3.0620 10.8757 10.8757 14.2175 14.2175 17.4387 17.4387 k = 0.0319 0.0129 0.0083 ( 854 PWs) bands (ev): -25.5765 -25.5765 -11.4523 -11.4523 -6.6818 -6.6818 -4.0356 -4.0356 -4.0101 -4.0101 3.0284 3.0284 3.0601 3.0601 10.8818 10.8818 14.2202 14.2202 17.5161 17.5161 k = 0.0213 0.0086 0.0055 ( 854 PWs) bands (ev): -25.5770 -25.5770 -11.4431 -11.4431 -6.6953 -6.6953 -4.0350 -4.0350 -4.0095 -4.0095 3.0271 3.0271 3.0587 3.0587 10.8863 10.8863 14.2219 14.2219 17.5747 17.5747 k = 0.0106 0.0043 0.0028 ( 855 PWs) bands (ev): -25.5773 -25.5773 -11.4375 -11.4375 -6.7035 -6.7035 -4.0346 -4.0346 -4.0092 -4.0092 3.0262 3.0262 3.0579 3.0579 10.8890 10.8890 14.2228 14.2228 17.6113 17.6113 k = 0.0000 0.0000 0.0000 ( 855 PWs) bands (ev): -25.5774 -25.5774 -11.4357 -11.4357 -6.7062 -6.7062 -4.0345 -4.0345 -4.0091 -4.0091 3.0259 3.0259 3.0576 3.0576 10.8899 10.8899 14.2230 14.2230 17.6237 17.6237 k = 0.0000 0.0000 0.0000 ( 855 PWs) bands (ev): -25.5774 -25.5774 -11.4357 -11.4357 -6.7062 -6.7062 -4.0345 -4.0345 -4.0091 -4.0091 3.0259 3.0259 3.0576 3.0576 10.8899 10.8899 14.2230 14.2230 17.6237 17.6237 k = 0.0045-0.0046-0.0100 ( 855 PWs) bands (ev): -25.5771 -25.5771 -11.4355 -11.4355 -6.7060 -6.7060 -4.0352 -4.0352 -4.0097 -4.0097 3.0253 3.0253 3.0570 3.0570 10.8919 10.8919 14.2230 14.2230 17.6244 17.6244 k = 0.0089-0.0092-0.0201 ( 859 PWs) bands (ev): -25.5765 -25.5765 -11.4349 -11.4349 -6.7053 -6.7053 -4.0373 -4.0373 -4.0117 -4.0117 3.0234 3.0234 3.0552 3.0552 10.8981 10.8981 14.2230 14.2230 17.6264 17.6264 k = 0.0134-0.0139-0.0301 ( 863 PWs) bands (ev): -25.5755 -25.5755 -11.4340 -11.4340 -6.7042 -6.7042 -4.0411 -4.0411 -4.0146 -4.0146 3.0199 3.0199 3.0524 3.0524 10.9084 10.9084 14.2230 14.2230 17.6298 17.6298 k = 0.0179-0.0185-0.0401 ( 865 PWs) bands (ev): -25.5740 -25.5740 -11.4327 -11.4327 -6.7027 -6.7027 -4.0467 -4.0467 -4.0183 -4.0183 3.0147 3.0147 3.0488 3.0488 10.9228 10.9228 14.2230 14.2230 17.6345 17.6345 k = 0.0223-0.0231-0.0501 ( 863 PWs) bands (ev): -25.5722 -25.5722 -11.4310 -11.4310 -6.7008 -6.7008 -4.0546 -4.0546 -4.0224 -4.0224 3.0076 3.0076 3.0448 3.0448 10.9411 10.9411 14.2230 14.2230 17.6406 17.6406 k = 0.0268-0.0277-0.0602 ( 865 PWs) bands (ev): -25.5699 -25.5699 -11.4290 -11.4290 -6.6985 -6.6985 -4.0647 -4.0647 -4.0268 -4.0268 2.9982 2.9982 3.0405 3.0405 10.9635 10.9635 14.2229 14.2229 17.6481 17.6481 k = 0.0312-0.0323-0.0702 ( 867 PWs) bands (ev): -25.5672 -25.5672 -11.4266 -11.4266 -6.6957 -6.6957 -4.0771 -4.0771 -4.0314 -4.0314 2.9866 2.9866 3.0360 3.0360 10.9898 10.9898 14.2228 14.2228 17.6570 17.6570 k = 0.0357-0.0369-0.0802 ( 865 PWs) bands (ev): -25.5642 -25.5642 -11.4239 -11.4239 -6.6926 -6.6926 -4.0916 -4.0916 -4.0363 -4.0363 2.9729 2.9729 3.0314 3.0314 11.0199 11.0199 14.2227 14.2227 17.6673 17.6673 k = 0.0402-0.0416-0.0902 ( 865 PWs) bands (ev): -25.5607 -25.5607 -11.4209 -11.4209 -6.6890 -6.6890 -4.1082 -4.1082 -4.0416 -4.0416 2.9571 2.9571 3.0266 3.0266 11.0537 11.0537 14.2225 14.2225 17.6790 17.6790 k = 0.0446-0.0462-0.1003 ( 865 PWs) bands (ev): -25.5569 -25.5569 -11.4175 -11.4175 -6.6851 -6.6851 -4.1266 -4.1266 -4.0473 -4.0473 2.9394 2.9394 3.0215 3.0215 11.0912 11.0912 14.2221 14.2221 17.6921 17.6921 k = 0.0491-0.0508-0.1103 ( 867 PWs) bands (ev): -25.5527 -25.5527 -11.4138 -11.4138 -6.6809 -6.6809 -4.1467 -4.1467 -4.0534 -4.0534 2.9199 2.9199 3.0160 3.0160 11.1322 11.1322 14.2217 14.2217 17.7067 17.7067 k = 0.0536-0.0554-0.1203 ( 867 PWs) bands (ev): -25.5481 -25.5481 -11.4098 -11.4098 -6.6763 -6.6763 -4.1685 -4.1685 -4.0601 -4.0601 2.8987 2.8987 3.0101 3.0101 11.1767 11.1767 14.2211 14.2211 17.7228 17.7228 k = 0.0580-0.0600-0.1303 ( 867 PWs) bands (ev): -25.5432 -25.5432 -11.4055 -11.4055 -6.6713 -6.6713 -4.1917 -4.1917 -4.0673 -4.0673 2.8758 2.8758 3.0038 3.0038 11.2244 11.2244 14.2203 14.2203 17.7404 17.7404 k = 0.0625-0.0646-0.1404 ( 869 PWs) bands (ev): -25.5379 -25.5379 -11.4010 -11.4010 -6.6661 -6.6661 -4.2162 -4.2162 -4.0750 -4.0750 2.8515 2.8515 2.9971 2.9971 11.2754 11.2754 14.2193 14.2193 17.7595 17.7595 k = 0.0669-0.0693-0.1504 ( 869 PWs) bands (ev): -25.5322 -25.5322 -11.3962 -11.3962 -6.6606 -6.6606 -4.2420 -4.2420 -4.0833 -4.0833 2.8258 2.8258 2.9899 2.9899 11.3293 11.3293 14.2180 14.2180 17.7802 17.7802 k = 0.0714-0.0739-0.1604 ( 869 PWs) bands (ev): -25.5263 -25.5263 -11.3911 -11.3911 -6.6548 -6.6548 -4.2688 -4.2688 -4.0921 -4.0921 2.7988 2.7988 2.9822 2.9822 11.3862 11.3862 14.2165 14.2165 17.8025 17.8025 k = 0.0759-0.0785-0.1704 ( 871 PWs) bands (ev): -25.5200 -25.5200 -11.3858 -11.3858 -6.6487 -6.6487 -4.2966 -4.2966 -4.1016 -4.1016 2.7706 2.7706 2.9740 2.9740 11.4459 11.4459 14.2146 14.2146 17.8264 17.8264 k = 0.0803-0.0831-0.1805 ( 871 PWs) bands (ev): -25.5135 -25.5135 -11.3803 -11.3803 -6.6424 -6.6424 -4.3252 -4.3252 -4.1116 -4.1116 2.7414 2.7414 2.9653 2.9653 11.5081 11.5081 14.2124 14.2124 17.8520 17.8520 k = 0.0848-0.0877-0.1905 ( 870 PWs) bands (ev): -25.5066 -25.5066 -11.3747 -11.3747 -6.6360 -6.6360 -4.3545 -4.3545 -4.1222 -4.1222 2.7112 2.7112 2.9561 2.9561 11.5729 11.5729 14.2099 14.2099 17.8792 17.8792 k = 0.0893-0.0923-0.2005 ( 870 PWs) bands (ev): -25.4995 -25.4995 -11.3688 -11.3688 -6.6293 -6.6293 -4.3844 -4.3844 -4.1334 -4.1334 2.6801 2.6801 2.9464 2.9464 11.6399 11.6399 14.2070 14.2070 17.9082 17.9082 k = 0.0937-0.0970-0.2105 ( 866 PWs) bands (ev): -25.4921 -25.4921 -11.3628 -11.3628 -6.6225 -6.6225 -4.4146 -4.4146 -4.1452 -4.1452 2.6484 2.6484 2.9362 2.9362 11.7091 11.7091 14.2037 14.2037 17.9391 17.9391 k = 0.0982-0.1016-0.2206 ( 866 PWs) bands (ev): -25.4845 -25.4845 -11.3567 -11.3567 -6.6156 -6.6156 -4.4452 -4.4452 -4.1577 -4.1577 2.6159 2.6159 2.9254 2.9254 11.7804 11.7804 14.1999 14.1999 17.9716 17.9716 k = 0.1026-0.1062-0.2306 ( 864 PWs) bands (ev): -25.4767 -25.4767 -11.3505 -11.3505 -6.6085 -6.6085 -4.4758 -4.4758 -4.1708 -4.1708 2.5830 2.5830 2.9140 2.9140 11.8534 11.8534 14.1956 14.1956 18.0060 18.0060 k = 0.1071-0.1108-0.2406 ( 864 PWs) bands (ev): -25.4686 -25.4686 -11.3442 -11.3442 -6.6014 -6.6014 -4.5065 -4.5065 -4.1845 -4.1845 2.5496 2.5496 2.9020 2.9020 11.9282 11.9282 14.1908 14.1908 18.0423 18.0423 k = 0.1116-0.1154-0.2507 ( 864 PWs) bands (ev): -25.4603 -25.4603 -11.3379 -11.3379 -6.5943 -6.5943 -4.5371 -4.5371 -4.1988 -4.1988 2.5159 2.5159 2.8895 2.8895 12.0045 12.0045 14.1855 14.1855 18.0805 18.0805 k = 0.1160-0.1200-0.2607 ( 864 PWs) bands (ev): -25.4519 -25.4519 -11.3315 -11.3315 -6.5871 -6.5871 -4.5674 -4.5674 -4.2138 -4.2138 2.4820 2.4820 2.8765 2.8765 12.0823 12.0823 14.1796 14.1796 18.1207 18.1207 k = 0.1205-0.1247-0.2707 ( 864 PWs) bands (ev): -25.4433 -25.4433 -11.3251 -11.3251 -6.5798 -6.5798 -4.5973 -4.5973 -4.2294 -4.2294 2.4480 2.4480 2.8628 2.8628 12.1612 12.1612 14.1731 14.1731 18.1628 18.1628 k = 0.1250-0.1293-0.2807 ( 862 PWs) bands (ev): -25.4345 -25.4345 -11.3187 -11.3187 -6.5726 -6.5726 -4.6267 -4.6267 -4.2456 -4.2456 2.4140 2.4140 2.8486 2.8486 12.2413 12.2413 14.1659 14.1659 18.2070 18.2070 k = 0.1294-0.1339-0.2908 ( 862 PWs) bands (ev): -25.4256 -25.4256 -11.3124 -11.3124 -6.5654 -6.5654 -4.6556 -4.6556 -4.2625 -4.2625 2.3802 2.3802 2.8338 2.8338 12.3224 12.3224 14.1582 14.1582 18.2531 18.2531 k = 0.1339-0.1385-0.3008 ( 860 PWs) bands (ev): -25.4167 -25.4167 -11.3061 -11.3061 -6.5583 -6.5583 -4.6837 -4.6837 -4.2801 -4.2801 2.3467 2.3467 2.8184 2.8184 12.4043 12.4043 14.1498 14.1498 18.3014 18.3014 k = 0.1383-0.1431-0.3108 ( 860 PWs) bands (ev): -25.4076 -25.4076 -11.2999 -11.2999 -6.5512 -6.5512 -4.7110 -4.7110 -4.2982 -4.2982 2.3134 2.3134 2.8024 2.8024 12.4868 12.4868 14.1407 14.1407 18.3517 18.3517 k = 0.1428-0.1477-0.3208 ( 860 PWs) bands (ev): -25.3985 -25.3985 -11.2939 -11.2939 -6.5442 -6.5442 -4.7373 -4.7373 -4.3171 -4.3171 2.2807 2.2807 2.7858 2.7858 12.5700 12.5700 14.1309 14.1309 18.4042 18.4042 k = 0.1473-0.1524-0.3309 ( 862 PWs) bands (ev): -25.3893 -25.3893 -11.2880 -11.2880 -6.5372 -6.5372 -4.7627 -4.7627 -4.3365 -4.3365 2.2484 2.2484 2.7686 2.7686 12.6536 12.6536 14.1205 14.1205 18.4587 18.4587 k = 0.1517-0.1570-0.3409 ( 862 PWs) bands (ev): -25.3800 -25.3800 -11.2822 -11.2822 -6.5303 -6.5303 -4.7870 -4.7870 -4.3566 -4.3566 2.2168 2.2168 2.7508 2.7508 12.7375 12.7375 14.1093 14.1093 18.5153 18.5153 k = 0.1562-0.1616-0.3509 ( 866 PWs) bands (ev): -25.3708 -25.3708 -11.2767 -11.2767 -6.5234 -6.5234 -4.8101 -4.8101 -4.3774 -4.3774 2.1859 2.1859 2.7324 2.7324 12.8215 12.8215 14.0974 14.0974 18.5740 18.5740 k = 0.1607-0.1662-0.3609 ( 864 PWs) bands (ev): -25.3615 -25.3615 -11.2713 -11.2713 -6.5166 -6.5166 -4.8320 -4.8320 -4.3987 -4.3987 2.1559 2.1559 2.7135 2.7135 12.9058 12.9058 14.0848 14.0848 18.6348 18.6348 k = 0.1651-0.1708-0.3710 ( 864 PWs) bands (ev): -25.3523 -25.3523 -11.2663 -11.2663 -6.5098 -6.5098 -4.8526 -4.8526 -4.4207 -4.4207 2.1268 2.1268 2.6939 2.6939 12.9900 12.9900 14.0715 14.0715 18.6976 18.6976 k = 0.1696-0.1754-0.3810 ( 864 PWs) bands (ev): -25.3431 -25.3431 -11.2614 -11.2614 -6.5031 -6.5031 -4.8719 -4.8719 -4.4433 -4.4433 2.0987 2.0987 2.6738 2.6738 13.0740 13.0740 14.0575 14.0575 18.7623 18.7623 k = 0.1740-0.1801-0.3910 ( 866 PWs) bands (ev): -25.3339 -25.3339 -11.2569 -11.2569 -6.4963 -6.4963 -4.8899 -4.8899 -4.4665 -4.4665 2.0717 2.0717 2.6531 2.6531 13.1579 13.1579 14.0427 14.0427 18.7250 18.7250 k = 0.1785-0.1847-0.4010 ( 866 PWs) bands (ev): -25.3249 -25.3249 -11.2527 -11.2527 -6.4894 -6.4894 -4.9065 -4.9065 -4.4903 -4.4903 2.0458 2.0458 2.6318 2.6318 13.2415 13.2415 14.0273 14.0273 18.6366 18.6366 k = 0.1830-0.1893-0.4111 ( 866 PWs) bands (ev): -25.3159 -25.3159 -11.2488 -11.2488 -6.4824 -6.4824 -4.9217 -4.9217 -4.5147 -4.5147 2.0212 2.0212 2.6100 2.6100 13.3248 13.3248 14.0112 14.0112 18.5519 18.5519 k = 0.1874-0.1939-0.4211 ( 864 PWs) bands (ev): -25.3070 -25.3070 -11.2452 -11.2452 -6.4753 -6.4753 -4.9356 -4.9356 -4.5396 -4.5396 1.9979 1.9979 2.5877 2.5877 13.4075 13.4075 13.9944 13.9944 18.4711 18.4711 k = 0.1919-0.1985-0.4311 ( 864 PWs) bands (ev): -25.2983 -25.2983 -11.2420 -11.2420 -6.4680 -6.4680 -4.9481 -4.9481 -4.5651 -4.5651 1.9760 1.9760 2.5648 2.5648 13.4898 13.4898 13.9769 13.9769 18.3939 18.3940 k = 0.1964-0.2031-0.4411 ( 864 PWs) bands (ev): -25.2897 -25.2897 -11.2393 -11.2393 -6.4604 -6.4604 -4.9592 -4.9592 -4.5911 -4.5911 1.9554 1.9554 2.5414 2.5414 13.5714 13.5714 13.9586 13.9586 18.3206 18.3206 k = 0.2008-0.2078-0.4512 ( 862 PWs) bands (ev): -25.2812 -25.2812 -11.2369 -11.2369 -6.4525 -6.4525 -4.9690 -4.9690 -4.6177 -4.6177 1.9364 1.9364 2.5174 2.5174 13.6524 13.6524 13.9400 13.9400 18.2509 18.2509 k = 0.2053-0.2124-0.4612 ( 860 PWs) bands (ev): -25.2729 -25.2729 -11.2349 -11.2349 -6.4442 -6.4442 -4.9774 -4.9774 -4.6447 -4.6447 1.9190 1.9190 2.4930 2.4930 13.7325 13.7325 13.9207 13.9207 18.1850 18.1850 k = 0.2097-0.2170-0.4712 ( 860 PWs) bands (ev): -25.2648 -25.2648 -11.2334 -11.2334 -6.4355 -6.4355 -4.9847 -4.9847 -4.6723 -4.6723 1.9031 1.9031 2.4681 2.4681 13.8116 13.8116 13.9010 13.9010 18.1226 18.1226 k = 0.2142-0.2216-0.4813 ( 860 PWs) bands (ev): -25.2568 -25.2568 -11.2323 -11.2323 -6.4262 -6.4262 -4.9907 -4.9907 -4.7003 -4.7003 1.8889 1.8889 2.4427 2.4427 13.8757 13.8757 13.8949 13.8949 18.0638 18.0638 k = 0.2187-0.2262-0.4913 ( 860 PWs) bands (ev): -25.2491 -25.2491 -11.2317 -11.2317 -6.4164 -6.4164 -4.9956 -4.9956 -4.7287 -4.7287 1.8764 1.8764 2.4169 2.4169 13.8579 13.8579 13.9691 13.9691 18.0085 18.0085 k = 0.2231-0.2308-0.5013 ( 862 PWs) bands (ev): -25.2416 -25.2416 -11.2316 -11.2316 -6.4059 -6.4059 -4.9993 -4.9993 -4.7576 -4.7576 1.8656 1.8656 2.3907 2.3907 13.8365 13.8365 14.0455 14.0455 17.9567 17.9567 k = 0.2276-0.2355-0.5113 ( 866 PWs) bands (ev): -25.2344 -25.2344 -11.2320 -11.2320 -6.3947 -6.3947 -5.0021 -5.0021 -4.7869 -4.7869 1.8564 1.8564 2.3641 2.3641 13.8144 13.8144 14.1211 14.1211 17.9083 17.9083 k = 0.2321-0.2401-0.5214 ( 866 PWs) bands (ev): -25.2274 -25.2274 -11.2328 -11.2328 -6.3827 -6.3827 -5.0038 -5.0038 -4.8165 -4.8165 1.8491 1.8491 2.3371 2.3371 13.7917 13.7917 14.1955 14.1955 17.8632 17.8632 k = 0.2365-0.2447-0.5314 ( 864 PWs) bands (ev): -25.2206 -25.2206 -11.2341 -11.2341 -6.3698 -6.3698 -5.0046 -5.0046 -4.8465 -4.8465 1.8436 1.8436 2.3097 2.3097 13.7687 13.7687 14.2689 14.2689 17.8213 17.8213 k = 0.2410-0.2493-0.5414 ( 870 PWs) bands (ev): -25.2141 -25.2141 -11.2359 -11.2359 -6.3560 -6.3560 -5.0046 -5.0046 -4.8769 -4.8769 1.8398 1.8398 2.2820 2.2820 13.7451 13.7451 14.3409 14.3409 17.7827 17.7827 k = 0.2454-0.2539-0.5514 ( 870 PWs) bands (ev): -25.2079 -25.2079 -11.2383 -11.2383 -6.3412 -6.3412 -5.0038 -5.0038 -4.9074 -4.9074 1.8379 1.8379 2.2540 2.2540 13.7212 13.7212 14.4116 14.4116 17.7472 17.7472 k = 0.2499-0.2586-0.5615 ( 870 PWs) bands (ev): -25.2019 -25.2019 -11.2411 -11.2411 -6.3253 -6.3253 -5.0024 -5.0024 -4.9382 -4.9382 1.8378 1.8378 2.2257 2.2257 13.6970 13.6970 14.4810 14.4810 17.7147 17.7147 k = 0.2544-0.2632-0.5715 ( 870 PWs) bands (ev): -25.1962 -25.1962 -11.2444 -11.2444 -6.3084 -6.3084 -5.0007 -5.0007 -4.9687 -4.9687 1.8396 1.8396 2.1973 2.1973 13.6724 13.6724 14.5488 14.5488 17.6852 17.6852 k = 0.2588-0.2678-0.5815 ( 866 PWs) bands (ev): -25.1908 -25.1908 -11.2481 -11.2481 -6.2903 -6.2903 -5.0053 -5.0053 -4.9926 -4.9926 1.8432 1.8432 2.1686 2.1686 13.6475 13.6475 14.6150 14.6150 17.6585 17.6585 k = 0.2633-0.2724-0.5915 ( 870 PWs) bands (ev): -25.1858 -25.1858 -11.2524 -11.2524 -6.2711 -6.2711 -5.0337 -5.0337 -4.9924 -4.9924 1.8485 1.8485 2.1397 2.1397 13.6222 13.6222 14.6795 14.6795 17.6347 17.6347 k = 0.2678-0.2770-0.6016 ( 874 PWs) bands (ev): -25.1809 -25.1809 -11.2572 -11.2572 -6.2507 -6.2507 -5.0650 -5.0650 -4.9888 -4.9888 1.8555 1.8555 2.1106 2.1106 13.5968 13.5968 14.7421 14.7421 17.6135 17.6135 k = 0.2722-0.2816-0.6116 ( 876 PWs) bands (ev): -25.1764 -25.1764 -11.2624 -11.2624 -6.2290 -6.2290 -5.0966 -5.0966 -4.9846 -4.9846 1.8643 1.8643 2.0815 2.0815 13.5710 13.5710 14.8028 14.8028 17.5950 17.5950 k = 0.2767-0.2863-0.6216 ( 874 PWs) bands (ev): -25.1722 -25.1722 -11.2680 -11.2680 -6.2061 -6.2061 -5.1285 -5.1285 -4.9799 -4.9799 1.8748 1.8748 2.0524 2.0524 13.5453 13.5453 14.8615 14.8615 17.5791 17.5791 k = 0.2811-0.2909-0.6316 ( 876 PWs) bands (ev): -25.1683 -25.1683 -11.2741 -11.2741 -6.1819 -6.1819 -5.1604 -5.1604 -4.9749 -4.9749 1.8869 1.8869 2.0233 2.0233 13.5193 13.5193 14.9180 14.9180 17.5655 17.5655 k = 0.2856-0.2955-0.6417 ( 874 PWs) bands (ev): -25.1646 -25.1646 -11.2807 -11.2807 -6.1565 -6.1565 -5.1923 -5.1923 -4.9695 -4.9695 1.9004 1.9004 1.9945 1.9945 13.4932 13.4932 14.9721 14.9721 17.5544 17.5544 k = 0.2901-0.3001-0.6517 ( 870 PWs) bands (ev): -25.1613 -25.1613 -11.2876 -11.2876 -6.1297 -6.1297 -5.2243 -5.2243 -4.9639 -4.9639 1.9144 1.9144 1.9668 1.9668 13.4670 13.4670 15.0237 15.0237 17.5456 17.5456 k = 0.2945-0.3047-0.6617 ( 868 PWs) bands (ev): -25.1583 -25.1583 -11.2949 -11.2949 -6.1017 -6.1017 -5.2562 -5.2562 -4.9581 -4.9581 1.9209 1.9209 1.9483 1.9483 13.4407 13.4407 15.0726 15.0726 17.5390 17.5390 k = 0.2990-0.3093-0.6718 ( 870 PWs) bands (ev): -25.1555 -25.1555 -11.3027 -11.3027 -6.0724 -6.0724 -5.2880 -5.2880 -4.9521 -4.9521 1.9007 1.9007 1.9580 1.9580 13.4144 13.4144 15.1187 15.1187 17.5344 17.5344 k = 0.3035-0.3140-0.6818 ( 870 PWs) bands (ev): -25.1530 -25.1530 -11.3107 -11.3107 -6.0419 -6.0419 -5.3197 -5.3197 -4.9460 -4.9460 1.8731 1.8731 1.9769 1.9769 13.3880 13.3880 15.1617 15.1617 17.5318 17.5318 k = 0.3079-0.3186-0.6918 ( 872 PWs) bands (ev): -25.1508 -25.1508 -11.3191 -11.3191 -6.0101 -6.0101 -5.3513 -5.3513 -4.9398 -4.9398 1.8445 1.8445 1.9981 1.9981 13.3617 13.3617 15.2016 15.2016 17.5311 17.5311 k = 0.3124-0.3232-0.7018 ( 870 PWs) bands (ev): -25.1489 -25.1489 -11.3279 -11.3279 -5.9772 -5.9772 -5.3827 -5.3827 -4.9336 -4.9336 1.8158 1.8158 2.0212 2.0212 13.3354 13.3354 15.2381 15.2381 17.5323 17.5323 k = 0.3168-0.3278-0.7119 ( 868 PWs) bands (ev): -25.1472 -25.1472 -11.3369 -11.3369 -5.9431 -5.9431 -5.4139 -5.4139 -4.9273 -4.9273 1.7872 1.7872 2.0456 2.0456 13.3092 13.3092 15.2711 15.2711 17.5351 17.5351 k = 0.3213-0.3324-0.7219 ( 864 PWs) bands (ev): -25.1458 -25.1458 -11.3461 -11.3461 -5.9079 -5.9079 -5.4448 -5.4448 -4.9210 -4.9210 1.7587 1.7587 2.0714 2.0714 13.2830 13.2830 15.3003 15.3003 17.5396 17.5396 k = 0.3258-0.3370-0.7319 ( 866 PWs) bands (ev): -25.1447 -25.1447 -11.3556 -11.3556 -5.8717 -5.8717 -5.4754 -5.4754 -4.9148 -4.9148 1.7305 1.7305 2.0984 2.0984 13.2569 13.2569 15.3257 15.3257 17.5455 17.5455 k = 0.3302-0.3417-0.7419 ( 866 PWs) bands (ev): -25.1437 -25.1437 -11.3654 -11.3654 -5.8345 -5.8345 -5.5058 -5.5058 -4.9086 -4.9086 1.7025 1.7025 2.1265 2.1265 13.2310 13.2310 15.3471 15.3471 17.5529 17.5529 k = 0.3347-0.3463-0.7520 ( 866 PWs) bands (ev): -25.1431 -25.1431 -11.3753 -11.3753 -5.7963 -5.7963 -5.5357 -5.5357 -4.9025 -4.9025 1.6748 1.6748 2.1556 2.1556 13.2052 13.2052 15.3644 15.3644 17.5616 17.5616 k = 0.3392-0.3509-0.7620 ( 868 PWs) bands (ev): -25.1426 -25.1426 -11.3854 -11.3854 -5.7574 -5.7574 -5.5652 -5.5652 -4.8965 -4.8965 1.6474 1.6474 2.1857 2.1857 13.1797 13.1797 15.3773 15.3773 17.5715 17.5715 k = 0.3436-0.3555-0.7720 ( 874 PWs) bands (ev): -25.1423 -25.1423 -11.3956 -11.3956 -5.7178 -5.7178 -5.5942 -5.5942 -4.8906 -4.8906 1.6203 1.6203 2.2166 2.2166 13.1543 13.1543 15.3860 15.3860 17.5826 17.5826 k = 0.3481-0.3601-0.7820 ( 872 PWs) bands (ev): -25.1423 -25.1423 -11.4059 -11.4059 -5.6781 -5.6781 -5.6220 -5.6220 -4.8848 -4.8848 1.5937 1.5937 2.2484 2.2484 13.1291 13.1291 15.3903 15.3903 17.5947 17.5947 k = 0.3525-0.3647-0.7921 ( 870 PWs) bands (ev): -25.1424 -25.1424 -11.4163 -11.4163 -5.6568 -5.6568 -5.6304 -5.6304 -4.8791 -4.8791 1.5676 1.5676 2.2809 2.2809 13.1043 13.1043 15.3902 15.3902 17.6077 17.6077 k = 0.6475-0.1626-0.6626 ( 870 PWs) bands (ev): -25.1424 -25.1424 -11.4163 -11.4163 -5.6568 -5.6568 -5.6304 -5.6304 -4.8791 -4.8791 1.5676 1.5676 2.2809 2.2809 13.1043 13.1043 15.3902 15.3902 17.6077 17.6077 k = 0.6430-0.1515-0.6626 ( 866 PWs) bands (ev): -25.1427 -25.1427 -11.4268 -11.4268 -5.6812 -5.6812 -5.5919 -5.5919 -4.8736 -4.8736 1.5418 1.5418 2.3141 2.3141 13.0798 13.0798 15.3856 15.3856 17.6215 17.6215 k = 0.6385-0.1405-0.6626 ( 868 PWs) bands (ev): -25.1432 -25.1432 -11.4373 -11.4373 -5.7080 -5.7080 -5.5501 -5.5501 -4.8682 -4.8682 1.5166 1.5166 2.3476 2.3476 13.0555 13.0555 15.3766 15.3766 17.6360 17.6360 k = 0.6341-0.1294-0.6626 ( 870 PWs) bands (ev): -25.1438 -25.1438 -11.4478 -11.4478 -5.7346 -5.7346 -5.5075 -5.5075 -4.8630 -4.8630 1.4918 1.4918 2.3816 2.3816 13.0316 13.0316 15.3632 15.3632 17.6512 17.6512 k = 0.6296-0.1184-0.6626 ( 868 PWs) bands (ev): -25.1446 -25.1446 -11.4582 -11.4582 -5.7607 -5.7607 -5.4646 -5.4646 -4.8580 -4.8580 1.4677 1.4677 2.4159 2.4159 13.0081 13.0081 15.3456 15.3456 17.6669 17.6669 k = 0.6251-0.1073-0.6626 ( 866 PWs) bands (ev): -25.1455 -25.1455 -11.4686 -11.4686 -5.7863 -5.7863 -5.4215 -5.4215 -4.8532 -4.8532 1.4441 1.4441 2.4504 2.4504 12.9851 12.9851 15.3239 15.3239 17.6830 17.6830 k = 0.6206-0.0963-0.6626 ( 872 PWs) bands (ev): -25.1465 -25.1465 -11.4789 -11.4789 -5.8112 -5.8112 -5.3784 -5.3784 -4.8485 -4.8485 1.4210 1.4210 2.4849 2.4849 12.9623 12.9623 15.2983 15.2983 17.6994 17.6994 k = 0.6162-0.0852-0.6626 ( 872 PWs) bands (ev): -25.1476 -25.1476 -11.4891 -11.4891 -5.8354 -5.8354 -5.3352 -5.3352 -4.8440 -4.8440 1.3986 1.3986 2.5195 2.5195 12.9401 12.9401 15.2690 15.2690 17.7160 17.7160 k = 0.6117-0.0742-0.6626 ( 872 PWs) bands (ev): -25.1488 -25.1488 -11.4992 -11.4992 -5.8590 -5.8590 -5.2923 -5.2923 -4.8397 -4.8397 1.3769 1.3769 2.5539 2.5539 12.9184 12.9184 15.2363 15.2363 17.7328 17.7328 k = 0.6072-0.0631-0.6626 ( 870 PWs) bands (ev): -25.1501 -25.1501 -11.5090 -11.5090 -5.8818 -5.8818 -5.2496 -5.2496 -4.8356 -4.8356 1.3558 1.3558 2.5881 2.5881 12.8973 12.8973 15.2004 15.2004 17.7496 17.7496 k = 0.6028-0.0521-0.6626 ( 866 PWs) bands (ev): -25.1514 -25.1514 -11.5187 -11.5187 -5.9039 -5.9039 -5.2074 -5.2074 -4.8316 -4.8316 1.3354 1.3354 2.6220 2.6220 12.8767 12.8767 15.1618 15.1618 17.7665 17.7665 k = 0.5983-0.0410-0.6626 ( 864 PWs) bands (ev): -25.1528 -25.1528 -11.5282 -11.5282 -5.9253 -5.9253 -5.1658 -5.1658 -4.8278 -4.8278 1.3158 1.3158 2.6554 2.6554 12.8567 12.8567 15.1207 15.1207 17.7832 17.7832 k = 0.5938-0.0300-0.6626 ( 864 PWs) bands (ev): -25.1542 -25.1542 -11.5375 -11.5375 -5.9458 -5.9458 -5.1248 -5.1248 -4.8243 -4.8243 1.2968 1.2968 2.6882 2.6882 12.8374 12.8374 15.0776 15.0776 17.7996 17.7996 k = 0.5894-0.0189-0.6626 ( 864 PWs) bands (ev): -25.1556 -25.1556 -11.5464 -11.5464 -5.9656 -5.9656 -5.0847 -5.0847 -4.8208 -4.8208 1.2787 1.2787 2.7204 2.7204 12.8187 12.8187 15.0329 15.0329 17.8158 17.8158 k = 0.5849-0.0079-0.6626 ( 870 PWs) bands (ev): -25.1571 -25.1571 -11.5551 -11.5551 -5.9845 -5.9845 -5.0456 -5.0456 -4.8176 -4.8176 1.2612 1.2612 2.7517 2.7517 12.8006 12.8006 14.9869 14.9869 17.8316 17.8316 k = 0.5804 0.0032-0.6626 ( 870 PWs) bands (ev): -25.1586 -25.1586 -11.5635 -11.5635 -6.0026 -6.0026 -5.0075 -5.0075 -4.8145 -4.8145 1.2446 1.2446 2.7823 2.7823 12.7833 12.7833 14.9401 14.9401 17.8469 17.8469 k = 0.5760 0.0142-0.6626 ( 868 PWs) bands (ev): -25.1600 -25.1600 -11.5715 -11.5715 -6.0197 -6.0197 -4.9707 -4.9707 -4.8115 -4.8115 1.2287 1.2287 2.8119 2.8119 12.7667 12.7667 14.8929 14.8929 17.8618 17.8618 k = 0.5715 0.0253-0.6626 ( 868 PWs) bands (ev): -25.1615 -25.1615 -11.5792 -11.5792 -6.0361 -6.0361 -4.9353 -4.9353 -4.8085 -4.8085 1.2137 1.2137 2.8403 2.8403 12.7509 12.7509 14.8458 14.8458 17.8761 17.8761 k = 0.5670 0.0364-0.6626 ( 868 PWs) bands (ev): -25.1629 -25.1629 -11.5866 -11.5866 -6.0515 -6.0515 -4.9016 -4.9016 -4.8055 -4.8055 1.1996 1.1996 2.8676 2.8676 12.7359 12.7359 14.7992 14.7992 17.8898 17.8898 k = 0.5626 0.0474-0.6626 ( 866 PWs) bands (ev): -25.1642 -25.1642 -11.5935 -11.5935 -6.0660 -6.0660 -4.8700 -4.8700 -4.8021 -4.8021 1.1863 1.1863 2.8936 2.8936 12.7218 12.7218 14.7535 14.7535 17.9029 17.9029 k = 0.5581 0.0585-0.6626 ( 864 PWs) bands (ev): -25.1655 -25.1655 -11.6000 -11.6000 -6.0795 -6.0795 -4.8415 -4.8415 -4.7975 -4.7975 1.1738 1.1738 2.9183 2.9183 12.7085 12.7085 14.7091 14.7091 17.9153 17.9153 k = 0.5536 0.0695-0.6626 ( 864 PWs) bands (ev): -25.1668 -25.1668 -11.6062 -11.6062 -6.0921 -6.0921 -4.8194 -4.8194 -4.7884 -4.7884 1.1622 1.1622 2.9415 2.9415 12.6960 12.6960 14.6663 14.6663 17.9268 17.9268 k = 0.5492 0.0806-0.6626 ( 864 PWs) bands (ev): -25.1680 -25.1680 -11.6118 -11.6118 -6.1038 -6.1038 -4.8081 -4.8081 -4.7706 -4.7706 1.1515 1.1515 2.9632 2.9632 12.6845 12.6845 14.6255 14.6255 17.9376 17.9376 k = 0.5447 0.0916-0.6626 ( 864 PWs) bands (ev): -25.1691 -25.1691 -11.6171 -11.6171 -6.1144 -6.1144 -4.8033 -4.8033 -4.7484 -4.7484 1.1417 1.1417 2.9833 2.9833 12.6739 12.6739 14.5872 14.5872 17.9475 17.9475 k = 0.5402 0.1027-0.6626 ( 864 PWs) bands (ev): -25.1701 -25.1701 -11.6219 -11.6219 -6.1241 -6.1241 -4.8005 -4.8005 -4.7265 -4.7265 1.1328 1.1328 3.0017 3.0017 12.6642 12.6642 14.5515 14.5515 17.9566 17.9566 k = 0.5357 0.1137-0.6626 ( 864 PWs) bands (ev): -25.1710 -25.1710 -11.6262 -11.6262 -6.1328 -6.1328 -4.7986 -4.7986 -4.7061 -4.7061 1.1249 1.1249 3.0184 3.0184 12.6555 12.6555 14.5188 14.5188 17.9647 17.9647 k = 0.5313 0.1248-0.6626 ( 868 PWs) bands (ev): -25.1719 -25.1719 -11.6300 -11.6300 -6.1405 -6.1405 -4.7971 -4.7971 -4.6877 -4.6877 1.1178 1.1178 3.0332 3.0332 12.6477 12.6477 14.4893 14.4893 17.9621 17.9621 k = 0.5268 0.1358-0.6626 ( 870 PWs) bands (ev): -25.1726 -25.1726 -11.6333 -11.6333 -6.1472 -6.1472 -4.7959 -4.7959 -4.6715 -4.6715 1.1116 1.1116 3.0461 3.0461 12.6410 12.6410 14.4632 14.4632 17.9528 17.9528 k = 0.5223 0.1469-0.6626 ( 872 PWs) bands (ev): -25.1732 -25.1732 -11.6362 -11.6362 -6.1529 -6.1529 -4.7949 -4.7949 -4.6576 -4.6576 1.1064 1.1064 3.0572 3.0572 12.6353 12.6353 14.4409 14.4409 17.9449 17.9449 k = 0.5179 0.1579-0.6626 ( 872 PWs) bands (ev): -25.1738 -25.1738 -11.6385 -11.6385 -6.1575 -6.1575 -4.7941 -4.7941 -4.6462 -4.6462 1.1021 1.1021 3.0663 3.0663 12.6306 12.6306 14.4223 14.4223 17.9385 17.9385 k = 0.5134 0.1690-0.6626 ( 872 PWs) bands (ev): -25.1742 -25.1742 -11.6403 -11.6403 -6.1611 -6.1611 -4.7935 -4.7935 -4.6372 -4.6372 1.0988 1.0988 3.0734 3.0734 12.6269 12.6269 14.4078 14.4078 17.9336 17.9336 k = 0.5089 0.1800-0.6626 ( 872 PWs) bands (ev): -25.1745 -25.1745 -11.6416 -11.6416 -6.1637 -6.1637 -4.7931 -4.7931 -4.6308 -4.6308 1.0965 1.0965 3.0785 3.0785 12.6242 12.6242 14.3973 14.3973 17.9301 17.9301 k = 0.5045 0.1911-0.6626 ( 870 PWs) bands (ev): -25.1746 -25.1746 -11.6424 -11.6424 -6.1653 -6.1653 -4.7929 -4.7929 -4.6269 -4.6269 1.0950 1.0950 3.0816 3.0816 12.6227 12.6227 14.3910 14.3910 17.9279 17.9279 k = 0.5000 0.2021-0.6626 ( 870 PWs) bands (ev): -25.1747 -25.1747 -11.6426 -11.6426 -6.1658 -6.1658 -4.7928 -4.7928 -4.6256 -4.6256 1.0946 1.0946 3.0826 3.0826 12.6221 12.6221 14.3888 14.3888 17.9273 17.9273 k = 0.5000 0.2021-0.6626 ( 870 PWs) bands (ev): -25.1747 -25.1747 -11.6426 -11.6426 -6.1658 -6.1658 -4.7928 -4.7928 -4.6256 -4.6256 1.0946 1.0946 3.0826 3.0826 12.6221 12.6221 14.3888 14.3888 17.9273 17.9273 k = 0.5082 0.2055-0.6554 ( 870 PWs) bands (ev): -25.1748 -25.1748 -11.6427 -11.6427 -6.1660 -6.1660 -4.7924 -4.7924 -4.6254 -4.6254 1.0950 1.0950 3.0822 3.0822 12.6225 12.6225 14.3899 14.3899 17.8745 17.8745 k = 0.5164 0.2088-0.6482 ( 870 PWs) bands (ev): -25.1749 -25.1749 -11.6430 -11.6430 -6.1668 -6.1668 -4.7913 -4.7913 -4.6248 -4.6248 1.0964 1.0964 3.0810 3.0810 12.6236 12.6236 14.3930 14.3930 17.7965 17.7965 k = 0.5246 0.2121-0.6410 ( 868 PWs) bands (ev): -25.1750 -25.1750 -11.6435 -11.6435 -6.1682 -6.1682 -4.7895 -4.7895 -4.6237 -4.6237 1.0987 1.0987 3.0789 3.0789 12.6254 12.6254 14.3983 14.3983 17.7152 17.7152 k = 0.5328 0.2154-0.6338 ( 870 PWs) bands (ev): -25.1752 -25.1752 -11.6441 -11.6441 -6.1699 -6.1699 -4.7870 -4.7870 -4.6223 -4.6223 1.1020 1.1020 3.0761 3.0761 12.6279 12.6279 14.4056 14.4056 17.6327 17.6327 k = 0.5410 0.2187-0.6266 ( 870 PWs) bands (ev): -25.1756 -25.1756 -11.6449 -11.6449 -6.1722 -6.1722 -4.7840 -4.7840 -4.6204 -4.6204 1.1062 1.1062 3.0724 3.0724 12.6311 12.6311 14.4149 14.4149 17.5495 17.5495 k = 0.5492 0.2220-0.6195 ( 870 PWs) bands (ev): -25.1759 -25.1759 -11.6459 -11.6459 -6.1747 -6.1747 -4.7805 -4.7805 -4.6182 -4.6182 1.1114 1.1114 3.0679 3.0679 12.6348 12.6348 14.4263 14.4263 17.4661 17.4661 k = 0.5573 0.2253-0.6123 ( 870 PWs) bands (ev): -25.1764 -25.1764 -11.6470 -11.6470 -6.1776 -6.1776 -4.7767 -4.7767 -4.6155 -4.6155 1.1176 1.1176 3.0627 3.0627 12.6390 12.6390 14.4396 14.4396 17.3829 17.3829 k = 0.5655 0.2286-0.6051 ( 870 PWs) bands (ev): -25.1769 -25.1769 -11.6482 -11.6482 -6.1806 -6.1806 -4.7726 -4.7726 -4.6125 -4.6125 1.1248 1.1248 3.0567 3.0567 12.6437 12.6437 14.4549 14.4549 17.3002 17.3002 k = 0.5737 0.2319-0.5979 ( 870 PWs) bands (ev): -25.1775 -25.1775 -11.6496 -11.6496 -6.1838 -6.1838 -4.7685 -4.7685 -4.6091 -4.6091 1.1332 1.1332 3.0500 3.0500 12.6487 12.6487 14.4721 14.4721 17.2182 17.2182 k = 0.5819 0.2353-0.5907 ( 876 PWs) bands (ev): -25.1782 -25.1782 -11.6510 -11.6510 -6.1870 -6.1870 -4.7644 -4.7644 -4.6053 -4.6053 1.1425 1.1425 3.0426 3.0426 12.6539 12.6539 14.4911 14.4911 17.1372 17.1372 k = 0.5901 0.2386-0.5835 ( 875 PWs) bands (ev): -25.1790 -25.1790 -11.6525 -11.6525 -6.1902 -6.1902 -4.7605 -4.7605 -4.6011 -4.6011 1.1531 1.1531 3.0345 3.0345 12.6594 12.6594 14.5118 14.5118 17.0576 17.0576 k = 0.5983 0.2419-0.5763 ( 879 PWs) bands (ev): -25.1798 -25.1798 -11.6541 -11.6541 -6.1932 -6.1932 -4.7570 -4.7570 -4.5966 -4.5966 1.1648 1.1648 3.0258 3.0258 12.6648 12.6648 14.5343 14.5343 16.9795 16.9795 k = 0.6065 0.2452-0.5691 ( 877 PWs) bands (ev): -25.1807 -25.1807 -11.6557 -11.6557 -6.1960 -6.1960 -4.7539 -4.7539 -4.5918 -4.5918 1.1776 1.1776 3.0165 3.0165 12.6702 12.6702 14.5585 14.5585 16.9033 16.9033 k = 0.6147 0.2485-0.5619 ( 877 PWs) bands (ev): -25.1817 -25.1817 -11.6572 -11.6572 -6.1985 -6.1985 -4.7516 -4.7516 -4.5866 -4.5866 1.1917 1.1917 3.0067 3.0067 12.6753 12.6753 14.5842 14.5842 16.8292 16.8292 k = 0.6229 0.2518-0.5547 ( 879 PWs) bands (ev): -25.1828 -25.1828 -11.6588 -11.6588 -6.2006 -6.2006 -4.7500 -4.7500 -4.5811 -4.5811 1.2069 1.2069 2.9963 2.9963 12.6801 12.6801 14.6115 14.6115 16.7573 16.7573 k = 0.6311 0.2551-0.5475 ( 879 PWs) bands (ev): -25.1840 -25.1840 -11.6602 -11.6602 -6.2022 -6.2022 -4.7494 -4.7494 -4.5753 -4.5753 1.2234 1.2234 2.9854 2.9854 12.6843 12.6843 14.6403 14.6403 16.6879 16.6879 k = 0.6393 0.2584-0.5403 ( 879 PWs) bands (ev): -25.1852 -25.1852 -11.6616 -11.6616 -6.2033 -6.2033 -4.7498 -4.7498 -4.5693 -4.5693 1.2412 1.2412 2.9741 2.9741 12.6880 12.6880 14.6705 14.6705 16.6212 16.6212 k = 0.6475 0.2618-0.5331 ( 879 PWs) bands (ev): -25.1865 -25.1865 -11.6628 -11.6628 -6.2037 -6.2037 -4.7514 -4.7514 -4.5629 -4.5629 1.2601 1.2601 2.9624 2.9624 12.6909 12.6909 14.7021 14.7021 16.5573 16.5573 k = 0.6475 0.2618-0.5331 ( 879 PWs) bands (ev): -25.1865 -25.1865 -11.6628 -11.6628 -6.2037 -6.2037 -4.7514 -4.7514 -4.5629 -4.5629 1.2601 1.2601 2.9624 2.9624 12.6909 12.6909 14.7021 14.7021 16.5573 16.5573 k = 0.6449 0.2607-0.5215 ( 877 PWs) bands (ev): -25.1890 -25.1890 -11.6812 -11.6812 -6.1826 -6.1826 -4.7412 -4.7412 -4.5591 -4.5591 1.2795 1.2795 2.9659 2.9659 12.6553 12.6553 14.7079 14.7079 16.5259 16.5259 k = 0.6423 0.2597-0.5099 ( 879 PWs) bands (ev): -25.1919 -25.1919 -11.7003 -11.7003 -6.1598 -6.1598 -4.7310 -4.7310 -4.5548 -4.5548 1.3010 1.3010 2.9697 2.9697 12.6179 12.6179 14.7115 14.7115 16.4958 16.4958 k = 0.6397 0.2586-0.4983 ( 879 PWs) bands (ev): -25.1951 -25.1951 -11.7201 -11.7201 -6.1355 -6.1355 -4.7209 -4.7209 -4.5500 -4.5500 1.3244 1.3244 2.9738 2.9738 12.5786 12.5786 14.7121 14.7121 16.4675 16.4675 k = 0.6371 0.2576-0.4866 ( 876 PWs) bands (ev): -25.1987 -25.1987 -11.7405 -11.7405 -6.1096 -6.1096 -4.7108 -4.7108 -4.5448 -4.5448 1.3498 1.3498 2.9783 2.9783 12.5376 12.5376 14.7091 14.7091 16.4418 16.4418 k = 0.6345 0.2565-0.4750 ( 876 PWs) bands (ev): -25.2027 -25.2027 -11.7615 -11.7615 -6.0823 -6.0823 -4.7008 -4.7008 -4.5390 -4.5390 1.3771 1.3771 2.9830 2.9830 12.4951 12.4951 14.7014 14.7014 16.4194 16.4194 k = 0.6319 0.2555-0.4634 ( 876 PWs) bands (ev): -25.2070 -25.2070 -11.7830 -11.7830 -6.0534 -6.0534 -4.6909 -4.6909 -4.5329 -4.5329 1.4062 1.4062 2.9881 2.9881 12.4513 12.4513 14.6885 14.6885 16.4009 16.4009 k = 0.6294 0.2544-0.4518 ( 876 PWs) bands (ev): -25.2116 -25.2116 -11.8050 -11.8050 -6.0231 -6.0231 -4.6810 -4.6810 -4.5263 -4.5263 1.4371 1.4371 2.9934 2.9934 12.4061 12.4061 14.6694 14.6694 16.3869 16.3869 k = 0.6268 0.2534-0.4401 ( 876 PWs) bands (ev): -25.2166 -25.2166 -11.8275 -11.8275 -5.9914 -5.9914 -4.6712 -4.6712 -4.5193 -4.5193 1.4698 1.4698 2.9990 2.9990 12.3599 12.3599 14.6436 14.6436 16.3781 16.3781 k = 0.6242 0.2523-0.4285 ( 875 PWs) bands (ev): -25.2218 -25.2218 -11.8504 -11.8504 -5.9584 -5.9584 -4.6616 -4.6616 -4.5118 -4.5118 1.5041 1.5041 3.0048 3.0048 12.3126 12.3126 14.6108 14.6108 16.3745 16.3745 k = 0.6216 0.2513-0.4169 ( 871 PWs) bands (ev): -25.2274 -25.2274 -11.8737 -11.8737 -5.9240 -5.9240 -4.6520 -4.6520 -4.5040 -4.5040 1.5400 1.5400 3.0110 3.0110 12.2643 12.2643 14.5705 14.5705 16.3763 16.3763 k = 0.6190 0.2503-0.4053 ( 875 PWs) bands (ev): -25.2332 -25.2332 -11.8973 -11.8973 -5.8884 -5.8884 -4.6426 -4.6426 -4.4958 -4.4958 1.5774 1.5774 3.0173 3.0173 12.2153 12.2153 14.5228 14.5228 16.3834 16.3834 k = 0.6164 0.2492-0.3936 ( 875 PWs) bands (ev): -25.2393 -25.2393 -11.9213 -11.9213 -5.8516 -5.8516 -4.6333 -4.6333 -4.4873 -4.4873 1.6163 1.6163 3.0239 3.0239 12.1656 12.1656 14.4678 14.4678 16.3953 16.3953 k = 0.6138 0.2482-0.3820 ( 875 PWs) bands (ev): -25.2457 -25.2457 -11.9454 -11.9454 -5.8136 -5.8136 -4.6242 -4.6242 -4.4784 -4.4784 1.6566 1.6566 3.0307 3.0307 12.1153 12.1153 14.4059 14.4059 16.4116 16.4116 k = 0.6112 0.2471-0.3704 ( 874 PWs) bands (ev): -25.2522 -25.2522 -11.9698 -11.9698 -5.7746 -5.7746 -4.6151 -4.6151 -4.4692 -4.4692 1.6982 1.6982 3.0377 3.0377 12.0645 12.0645 14.3376 14.3376 16.4313 16.4313 k = 0.6087 0.2461-0.3588 ( 872 PWs) bands (ev): -25.2590 -25.2590 -11.9943 -11.9943 -5.7347 -5.7347 -4.6062 -4.6062 -4.4598 -4.4598 1.7410 1.7410 3.0449 3.0449 12.0134 12.0134 14.2633 14.2633 16.4538 16.4538 k = 0.6061 0.2450-0.3472 ( 864 PWs) bands (ev): -25.2659 -25.2659 -12.0189 -12.0189 -5.6937 -5.6937 -4.5974 -4.5974 -4.4500 -4.4500 1.7850 1.7850 3.0522 3.0522 11.9620 11.9620 14.1836 14.1836 16.4780 16.4780 k = 0.6035 0.2440-0.3355 ( 864 PWs) bands (ev): -25.2730 -25.2730 -12.0436 -12.0436 -5.6520 -5.6520 -4.5887 -4.5887 -4.4400 -4.4400 1.8299 1.8299 3.0597 3.0597 11.9103 11.9103 14.0992 14.0992 16.5030 16.5030 k = 0.6009 0.2429-0.3239 ( 864 PWs) bands (ev): -25.2803 -25.2803 -12.0684 -12.0684 -5.6096 -5.6096 -4.5801 -4.5801 -4.4298 -4.4298 1.8759 1.8759 3.0674 3.0674 11.8585 11.8585 14.0106 14.0106 16.5277 16.5277 k = 0.5983 0.2419-0.3123 ( 860 PWs) bands (ev): -25.2877 -25.2877 -12.0931 -12.0931 -5.5664 -5.5664 -4.5717 -4.5717 -4.4194 -4.4194 1.9227 1.9227 3.0752 3.0752 11.8068 11.8068 13.9184 13.9184 16.5515 16.5515 k = 0.5957 0.2408-0.3007 ( 858 PWs) bands (ev): -25.2952 -25.2952 -12.1177 -12.1177 -5.5228 -5.5228 -4.5632 -4.5632 -4.4088 -4.4088 1.9703 1.9703 3.0830 3.0830 11.7550 11.7550 13.8232 13.8232 16.5734 16.5734 k = 0.5931 0.2398-0.2890 ( 860 PWs) bands (ev): -25.3029 -25.3029 -12.1422 -12.1422 -5.4786 -5.4786 -4.5549 -4.5549 -4.3980 -4.3980 2.0186 2.0186 3.0910 3.0910 11.7033 11.7033 13.7254 13.7254 16.5929 16.5929 k = 0.5905 0.2387-0.2774 ( 858 PWs) bands (ev): -25.3105 -25.3105 -12.1666 -12.1666 -5.4342 -5.4342 -4.5466 -4.5466 -4.3871 -4.3871 2.0674 2.0674 3.0990 3.0990 11.6518 11.6518 13.6256 13.6256 16.6094 16.6094 k = 0.5880 0.2377-0.2658 ( 858 PWs) bands (ev): -25.3183 -25.3183 -12.1908 -12.1908 -5.3895 -5.3895 -4.5383 -4.5383 -4.3762 -4.3762 2.1167 2.1167 3.1071 3.1071 11.6006 11.6006 13.5242 13.5242 16.6227 16.6227 k = 0.5854 0.2367-0.2542 ( 862 PWs) bands (ev): -25.3261 -25.3261 -12.2148 -12.2148 -5.3447 -5.3447 -4.5300 -4.5300 -4.3651 -4.3651 2.1664 2.1664 3.1152 3.1152 11.5496 11.5496 13.4216 13.4216 16.6324 16.6324 k = 0.5828 0.2356-0.2425 ( 858 PWs) bands (ev): -25.3339 -25.3339 -12.2385 -12.2385 -5.2999 -5.2999 -4.5217 -4.5217 -4.3540 -4.3540 2.2163 2.2163 3.1233 3.1233 11.4992 11.4992 13.3183 13.3183 16.6388 16.6388 k = 0.5802 0.2346-0.2309 ( 858 PWs) bands (ev): -25.3416 -25.3416 -12.2618 -12.2618 -5.2553 -5.2553 -4.5132 -4.5132 -4.3429 -4.3429 2.2664 2.2664 3.1315 3.1315 11.4492 11.4492 13.2146 13.2146 16.6418 16.6418 k = 0.5776 0.2335-0.2193 ( 858 PWs) bands (ev): -25.3494 -25.3494 -12.2849 -12.2849 -5.2110 -5.2110 -4.5046 -4.5046 -4.3317 -4.3317 2.3166 2.3166 3.1396 3.1396 11.3998 11.3998 13.1108 13.1108 16.6416 16.6416 k = 0.5750 0.2325-0.2077 ( 859 PWs) bands (ev): -25.3571 -25.3571 -12.3075 -12.3075 -5.1671 -5.1671 -4.4959 -4.4959 -4.3206 -4.3206 2.3667 2.3667 3.1476 3.1476 11.3510 11.3510 13.0074 13.0074 16.6386 16.6386 k = 0.5724 0.2314-0.1960 ( 859 PWs) bands (ev): -25.3647 -25.3647 -12.3297 -12.3297 -5.1239 -5.1239 -4.4868 -4.4868 -4.3096 -4.3096 2.4166 2.4166 3.1557 3.1557 11.3029 11.3029 12.9046 12.9046 16.6329 16.6329 k = 0.5698 0.2304-0.1844 ( 861 PWs) bands (ev): -25.3723 -25.3723 -12.3515 -12.3515 -5.0815 -5.0815 -4.4775 -4.4775 -4.2986 -4.2986 2.4662 2.4662 3.1636 3.1636 11.2555 11.2555 12.8027 12.8027 16.6250 16.6250 k = 0.5673 0.2293-0.1728 ( 861 PWs) bands (ev): -25.3798 -25.3798 -12.3727 -12.3727 -5.0400 -5.0400 -4.4677 -4.4677 -4.2877 -4.2877 2.5155 2.5155 3.1714 3.1714 11.2090 11.2090 12.7019 12.7019 16.6151 16.6151 k = 0.5647 0.2283-0.1612 ( 865 PWs) bands (ev): -25.3872 -25.3872 -12.3935 -12.3935 -4.9997 -4.9997 -4.4575 -4.4575 -4.2770 -4.2770 2.5643 2.5643 3.1792 3.1792 11.1634 11.1634 12.6027 12.6027 16.6035 16.6035 k = 0.5621 0.2272-0.1495 ( 864 PWs) bands (ev): -25.3944 -25.3944 -12.4137 -12.4137 -4.9609 -4.9609 -4.4466 -4.4466 -4.2665 -4.2665 2.6124 2.6124 3.1868 3.1868 11.1187 11.1187 12.5052 12.5052 16.5907 16.5907 k = 0.5595 0.2262-0.1379 ( 862 PWs) bands (ev): -25.4015 -25.4015 -12.4333 -12.4333 -4.9236 -4.9236 -4.4351 -4.4351 -4.2561 -4.2561 2.6597 2.6597 3.1942 3.1942 11.0751 11.0751 12.4097 12.4097 16.5767 16.5767 k = 0.5569 0.2252-0.1263 ( 864 PWs) bands (ev): -25.4084 -25.4084 -12.4522 -12.4522 -4.8881 -4.8881 -4.4228 -4.4228 -4.2459 -4.2459 2.7062 2.7062 3.2015 3.2015 11.0326 11.0326 12.3164 12.3164 16.5618 16.5618 k = 0.5543 0.2241-0.1147 ( 866 PWs) bands (ev): -25.4151 -25.4151 -12.4706 -12.4706 -4.8547 -4.8547 -4.4096 -4.4096 -4.2360 -4.2360 2.7517 2.7517 3.2086 3.2086 10.9913 10.9913 12.2255 12.2255 16.5464 16.5464 k = 0.5517 0.2231-0.1030 ( 864 PWs) bands (ev): -25.4216 -25.4216 -12.4882 -12.4882 -4.8234 -4.8234 -4.3955 -4.3955 -4.2263 -4.2263 2.7961 2.7961 3.2156 3.2156 10.9513 10.9513 12.1374 12.1374 16.5305 16.5305 k = 0.5492 0.2220-0.0914 ( 865 PWs) bands (ev): -25.4279 -25.4279 -12.5052 -12.5052 -4.7945 -4.7945 -4.3803 -4.3803 -4.2169 -4.2169 2.8393 2.8393 3.2223 3.2223 10.9126 10.9126 12.0521 12.0521 16.5145 16.5145 k = 0.5466 0.2210-0.0798 ( 869 PWs) bands (ev): -25.4339 -25.4339 -12.5214 -12.5214 -4.7680 -4.7680 -4.3643 -4.3643 -4.2079 -4.2079 2.8811 2.8811 3.2288 3.2288 10.8754 10.8754 11.9699 11.9699 16.4984 16.4984 k = 0.5440 0.2199-0.0682 ( 869 PWs) bands (ev): -25.4397 -25.4397 -12.5369 -12.5369 -4.7440 -4.7440 -4.3473 -4.3473 -4.1991 -4.1991 2.9214 2.9214 3.2351 3.2351 10.8395 10.8395 11.8910 11.8910 16.4824 16.4824 k = 0.5414 0.2189-0.0565 ( 871 PWs) bands (ev): -25.4453 -25.4453 -12.5516 -12.5516 -4.7225 -4.7225 -4.3295 -4.3295 -4.1907 -4.1907 2.9602 2.9602 3.2410 3.2410 10.8053 10.8053 11.8155 11.8155 16.4667 16.4667 k = 0.5388 0.2178-0.0449 ( 870 PWs) bands (ev): -25.4506 -25.4506 -12.5656 -12.5656 -4.7033 -4.7033 -4.3112 -4.3112 -4.1827 -4.1827 2.9972 2.9972 3.2468 3.2468 10.7727 10.7727 11.7437 11.7437 16.4513 16.4513 k = 0.5362 0.2168-0.0333 ( 870 PWs) bands (ev): -25.4556 -25.4556 -12.5787 -12.5787 -4.6864 -4.6864 -4.2925 -4.2925 -4.1751 -4.1751 3.0324 3.0324 3.2522 3.2522 10.7418 10.7418 11.6757 11.6757 16.4365 16.4365 k = 0.5336 0.2157-0.0217 ( 872 PWs) bands (ev): -25.4603 -25.4603 -12.5910 -12.5910 -4.6716 -4.6716 -4.2737 -4.2737 -4.1679 -4.1679 3.0657 3.0657 3.2574 3.2574 10.7127 10.7127 11.6117 11.6117 16.4223 16.4223 k = 0.5310 0.2147-0.0100 ( 872 PWs) bands (ev): -25.4647 -25.4647 -12.6025 -12.6025 -4.6587 -4.6587 -4.2551 -4.2551 -4.1610 -4.1610 3.0969 3.0969 3.2624 3.2624 10.6854 10.6854 11.5517 11.5517 16.4088 16.4088 k = 0.5285 0.2136 0.0016 ( 872 PWs) bands (ev): -25.4688 -25.4688 -12.6131 -12.6131 -4.6475 -4.6475 -4.2371 -4.2371 -4.1546 -4.1546 3.1260 3.1260 3.2670 3.2670 10.6600 10.6600 11.4961 11.4961 16.3961 16.3961 k = 0.5259 0.2126 0.0132 ( 874 PWs) bands (ev): -25.4725 -25.4725 -12.6228 -12.6228 -4.6379 -4.6379 -4.2198 -4.2198 -4.1485 -4.1485 3.1527 3.1527 3.2714 3.2714 10.6366 10.6366 11.4448 11.4448 16.3842 16.3842 k = 0.5233 0.2116 0.0248 ( 874 PWs) bands (ev): -25.4759 -25.4759 -12.6316 -12.6316 -4.6296 -4.6296 -4.2036 -4.2036 -4.1429 -4.1429 3.1771 3.1771 3.2756 3.2756 10.6152 10.6152 11.3980 11.3980 16.3733 16.3733 k = 0.5207 0.2105 0.0365 ( 875 PWs) bands (ev): -25.4790 -25.4790 -12.6396 -12.6396 -4.6226 -4.6226 -4.1887 -4.1887 -4.1376 -4.1376 3.1989 3.1989 3.2796 3.2796 10.5959 10.5959 11.3559 11.3559 16.3633 16.3633 k = 0.5181 0.2095 0.0481 ( 877 PWs) bands (ev): -25.4818 -25.4818 -12.6466 -12.6466 -4.6166 -4.6166 -4.1754 -4.1754 -4.1326 -4.1326 3.2180 3.2180 3.2834 3.2834 10.5787 10.5787 11.3184 11.3184 16.3544 16.3544 k = 0.5155 0.2084 0.0597 ( 878 PWs) bands (ev): -25.4841 -25.4841 -12.6527 -12.6527 -4.6117 -4.6117 -4.1639 -4.1639 -4.1280 -4.1280 3.2342 3.2342 3.2872 3.2872 10.5637 10.5637 11.2858 11.2858 16.3466 16.3466 k = 0.5129 0.2074 0.0713 ( 878 PWs) bands (ev): -25.4862 -25.4862 -12.6579 -12.6579 -4.6076 -4.6076 -4.1544 -4.1544 -4.1235 -4.1235 3.2475 3.2475 3.2911 3.2911 10.5510 10.5510 11.2581 11.2581 16.3400 16.3400 k = 0.5103 0.2063 0.0830 ( 878 PWs) bands (ev): -25.4878 -25.4878 -12.6621 -12.6621 -4.6044 -4.6044 -4.1470 -4.1470 -4.1193 -4.1193 3.2576 3.2576 3.2951 3.2951 10.5405 10.5405 11.2353 11.2353 16.3344 16.3344 k = 0.5078 0.2053 0.0946 ( 878 PWs) bands (ev): -25.4891 -25.4891 -12.6655 -12.6655 -4.6020 -4.6020 -4.1416 -4.1416 -4.1156 -4.1156 3.2648 3.2648 3.2989 3.2989 10.5323 10.5323 11.2175 11.2175 16.3301 16.3301 k = 0.5052 0.2042 0.1062 ( 878 PWs) bands (ev): -25.4901 -25.4901 -12.6678 -12.6678 -4.6003 -4.6003 -4.1380 -4.1380 -4.1127 -4.1127 3.2694 3.2694 3.3022 3.3022 10.5265 10.5265 11.2047 11.2047 16.3270 16.3270 k = 0.5026 0.2032 0.1178 ( 878 PWs) bands (ev): -25.4906 -25.4906 -12.6692 -12.6692 -4.5992 -4.5992 -4.1360 -4.1360 -4.1107 -4.1107 3.2719 3.2719 3.3044 3.3044 10.5229 10.5229 11.1971 11.1971 16.3252 16.3252 k = 0.5000 0.2021 0.1295 ( 878 PWs) bands (ev): -25.4908 -25.4908 -12.6697 -12.6697 -4.5989 -4.5989 -4.1353 -4.1353 -4.1101 -4.1101 3.2727 3.2727 3.3052 3.3052 10.5218 10.5218 11.1945 11.1945 16.3246 16.3246 k = 0.5000-0.5173-0.3313 ( 872 PWs) bands (ev): -25.1997 -25.1997 -11.2674 -11.2674 -6.3737 -6.3737 -5.4242 -5.4242 -4.4152 -4.4152 1.7086 1.7086 2.5408 2.5408 13.1433 13.1433 15.3086 15.3086 15.9198 15.9198 k = 0.5092-0.5110-0.3273 ( 872 PWs) bands (ev): -25.1997 -25.1997 -11.2681 -11.2681 -6.3739 -6.3739 -5.4226 -5.4226 -4.4154 -4.4154 1.7077 1.7077 2.5414 2.5414 13.1436 13.1436 15.3030 15.3030 15.9261 15.9261 k = 0.5184-0.5047-0.3232 ( 870 PWs) bands (ev): -25.1996 -25.1996 -11.2701 -11.2701 -6.3745 -6.3745 -5.4177 -5.4177 -4.4161 -4.4161 1.7051 1.7051 2.5432 2.5432 13.1443 13.1443 15.2870 15.2870 15.9444 15.9444 k = 0.5276-0.4984-0.3192 ( 866 PWs) bands (ev): -25.1994 -25.1994 -11.2734 -11.2734 -6.3755 -6.3755 -5.4097 -5.4097 -4.4172 -4.4172 1.7007 1.7007 2.5463 2.5463 13.1456 13.1456 15.2627 15.2627 15.9726 15.9726 k = 0.5369-0.4920-0.3151 ( 868 PWs) bands (ev): -25.1992 -25.1992 -11.2780 -11.2780 -6.3767 -6.3767 -5.3987 -5.3987 -4.4189 -4.4189 1.6946 1.6946 2.5505 2.5505 13.1469 13.1469 15.2325 15.2325 16.0079 16.0079 k = 0.5461-0.4857-0.3111 ( 868 PWs) bands (ev): -25.1990 -25.1990 -11.2839 -11.2839 -6.3781 -6.3781 -5.3848 -5.3848 -4.4209 -4.4209 1.6869 1.6869 2.5559 2.5559 13.1484 13.1484 15.1987 15.1987 16.0481 16.0481 k = 0.5553-0.4794-0.3070 ( 869 PWs) bands (ev): -25.1987 -25.1987 -11.2910 -11.2910 -6.3796 -6.3796 -5.3683 -5.3683 -4.4234 -4.4234 1.6776 1.6776 2.5624 2.5624 13.1497 13.1497 15.1633 15.1633 16.0909 16.0909 k = 0.5645-0.4731-0.3030 ( 871 PWs) bands (ev): -25.1984 -25.1984 -11.2993 -11.2993 -6.3810 -6.3810 -5.3493 -5.3493 -4.4263 -4.4263 1.6668 1.6668 2.5701 2.5701 13.1507 13.1507 15.1277 15.1277 16.1348 16.1348 k = 0.5737-0.4668-0.2989 ( 871 PWs) bands (ev): -25.1980 -25.1980 -11.3088 -11.3088 -6.3822 -6.3822 -5.3280 -5.3280 -4.4296 -4.4296 1.6546 1.6546 2.5789 2.5789 13.1511 13.1511 15.0931 15.0931 16.1783 16.1783 k = 0.5829-0.4605-0.2949 ( 871 PWs) bands (ev): -25.1975 -25.1975 -11.3193 -11.3193 -6.3832 -6.3832 -5.3048 -5.3048 -4.4333 -4.4333 1.6411 1.6411 2.5887 2.5887 13.1506 13.1506 15.0605 15.0605 16.2202 16.2202 k = 0.5922-0.4541-0.2908 ( 869 PWs) bands (ev): -25.1970 -25.1970 -11.3308 -11.3308 -6.3837 -6.3837 -5.2799 -5.2799 -4.4373 -4.4373 1.6264 1.6264 2.5995 2.5995 13.1488 13.1488 15.0303 15.0303 16.2594 16.2594 k = 0.6014-0.4478-0.2868 ( 873 PWs) bands (ev): -25.1965 -25.1965 -11.3432 -11.3432 -6.3836 -6.3836 -5.2535 -5.2535 -4.4417 -4.4417 1.6105 1.6105 2.6112 2.6112 13.1456 13.1456 15.0033 15.0033 16.2950 16.2950 k = 0.6106-0.4415-0.2828 ( 871 PWs) bands (ev): -25.1959 -25.1959 -11.3565 -11.3565 -6.3830 -6.3830 -5.2259 -5.2259 -4.4464 -4.4464 1.5937 1.5937 2.6239 2.6239 13.1405 13.1405 14.9796 14.9796 16.3263 16.3263 k = 0.6198-0.4352-0.2787 ( 873 PWs) bands (ev): -25.1954 -25.1954 -11.3705 -11.3705 -6.3816 -6.3816 -5.1974 -5.1974 -4.4514 -4.4514 1.5761 1.5761 2.6374 2.6374 13.1335 13.1335 14.9596 14.9596 16.3526 16.3526 k = 0.6290-0.4289-0.2747 ( 874 PWs) bands (ev): -25.1948 -25.1948 -11.3852 -11.3852 -6.3794 -6.3794 -5.1681 -5.1681 -4.4567 -4.4567 1.5578 1.5578 2.6517 2.6517 13.1244 13.1244 14.9431 14.9431 16.3733 16.3733 k = 0.6382-0.4226-0.2706 ( 875 PWs) bands (ev): -25.1941 -25.1941 -11.4005 -11.4005 -6.3765 -6.3765 -5.1384 -5.1384 -4.4622 -4.4622 1.5389 1.5389 2.6668 2.6668 13.1129 13.1129 14.9302 14.9302 16.3883 16.3883 k = 0.6475-0.4162-0.2666 ( 873 PWs) bands (ev): -25.1935 -25.1935 -11.4163 -11.4163 -6.3726 -6.3726 -5.1085 -5.1085 -4.4679 -4.4679 1.5196 1.5196 2.6825 2.6825 13.0992 13.0992 14.9205 14.9205 16.3977 16.3977 k = 0.6567-0.4099-0.2625 ( 873 PWs) bands (ev): -25.1928 -25.1928 -11.4325 -11.4325 -6.3678 -6.3678 -5.0785 -5.0785 -4.4737 -4.4737 1.5001 1.5001 2.6988 2.6988 13.0831 13.0831 14.9136 14.9136 16.4016 16.4016 k = 0.6659-0.4036-0.2585 ( 867 PWs) bands (ev): -25.1921 -25.1921 -11.4490 -11.4490 -6.3622 -6.3622 -5.0488 -5.0488 -4.4798 -4.4798 1.4805 1.4805 2.7156 2.7156 13.0649 13.0649 14.9089 14.9089 16.4009 16.4009 k = 0.6751-0.3973-0.2544 ( 866 PWs) bands (ev): -25.1915 -25.1915 -11.4658 -11.4658 -6.3556 -6.3556 -5.0196 -5.0196 -4.4860 -4.4860 1.4609 1.4609 2.7328 2.7328 13.0446 13.0446 14.9058 14.9058 16.3965 16.3965 k = 0.6843-0.3910-0.2504 ( 868 PWs) bands (ev): -25.1909 -25.1909 -11.4826 -11.4826 -6.3481 -6.3481 -4.9910 -4.9910 -4.4922 -4.4922 1.4414 1.4414 2.7504 2.7504 13.0223 13.0223 14.9034 14.9034 16.3894 16.3894 k = 0.6935-0.3846-0.2463 ( 866 PWs) bands (ev): -25.1903 -25.1903 -11.4995 -11.4995 -6.3397 -6.3397 -4.9632 -4.9632 -4.4985 -4.4985 1.4222 1.4222 2.7684 2.7684 12.9983 12.9983 14.9009 14.9009 16.3813 16.3813 k = 0.7028-0.3783-0.2423 ( 866 PWs) bands (ev): -25.1897 -25.1897 -11.5164 -11.5164 -6.3305 -6.3305 -4.9364 -4.9364 -4.5048 -4.5048 1.4035 1.4035 2.7865 2.7865 12.9728 12.9728 14.8974 14.8974 16.3737 16.3737 k = 0.7120-0.3720-0.2383 ( 870 PWs) bands (ev): -25.1891 -25.1891 -11.5330 -11.5330 -6.3205 -6.3205 -4.9108 -4.9108 -4.5112 -4.5112 1.3852 1.3852 2.8048 2.8048 12.9462 12.9462 14.8919 14.8919 16.3680 16.3680 k = 0.7212-0.3657-0.2342 ( 870 PWs) bands (ev): -25.1886 -25.1886 -11.5495 -11.5495 -6.3096 -6.3096 -4.8864 -4.8864 -4.5175 -4.5175 1.3677 1.3677 2.8231 2.8231 12.9185 12.9185 14.8839 14.8839 16.3657 16.3657 k = 0.7304-0.3594-0.2302 ( 870 PWs) bands (ev): -25.1881 -25.1881 -11.5656 -11.5656 -6.2981 -6.2981 -4.8635 -4.8635 -4.5237 -4.5237 1.3509 1.3509 2.8414 2.8414 12.8902 12.8902 14.8726 14.8726 16.3680 16.3680 k = 0.7396-0.3531-0.2261 ( 874 PWs) bands (ev): -25.1877 -25.1877 -11.5813 -11.5813 -6.2860 -6.2860 -4.8422 -4.8422 -4.5298 -4.5298 1.3349 1.3349 2.8596 2.8596 12.8614 12.8614 14.8576 14.8576 16.3759 16.3759 k = 0.7488-0.3467-0.2221 ( 876 PWs) bands (ev): -25.1874 -25.1874 -11.5965 -11.5965 -6.2732 -6.2732 -4.8226 -4.8226 -4.5358 -4.5358 1.3199 1.3199 2.8776 2.8776 12.8324 12.8324 14.8390 14.8390 16.3901 16.3901 k = 0.7581-0.3404-0.2180 ( 876 PWs) bands (ev): -25.1871 -25.1871 -11.6112 -11.6112 -6.2599 -6.2599 -4.8046 -4.8046 -4.5416 -4.5416 1.3058 1.3058 2.8954 2.8954 12.8033 12.8033 14.8168 14.8168 16.4109 16.4109 k = 0.7673-0.3341-0.2140 ( 880 PWs) bands (ev): -25.1869 -25.1869 -11.6252 -11.6252 -6.2463 -6.2463 -4.7885 -4.7885 -4.5473 -4.5473 1.2927 1.2927 2.9128 2.9128 12.7744 12.7744 14.7914 14.7914 16.4383 16.4383 k = 0.7765-0.3278-0.2099 ( 879 PWs) bands (ev): -25.1867 -25.1867 -11.6385 -11.6385 -6.2323 -6.2323 -4.7742 -4.7742 -4.5527 -4.5527 1.2807 1.2807 2.9298 2.9298 12.7460 12.7460 14.7634 14.7634 16.4721 16.4721 k = 0.7857-0.3215-0.2059 ( 879 PWs) bands (ev): -25.1866 -25.1866 -11.6511 -11.6511 -6.2181 -6.2181 -4.7619 -4.7619 -4.5580 -4.5580 1.2699 1.2699 2.9464 2.9464 12.7181 12.7181 14.7333 14.7333 16.5119 16.5119 k = 0.7949-0.3152-0.2018 ( 879 PWs) bands (ev): -25.1865 -25.1865 -11.6628 -11.6628 -6.2037 -6.2037 -4.7514 -4.7514 -4.5629 -4.5629 1.2601 1.2601 2.9624 2.9624 12.6909 12.6909 14.7021 14.7021 16.5573 16.5573 Writing output data file O2.save init_run : 0.04s CPU 0.17s WALL ( 1 calls) electrons : 31.04s CPU 32.17s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 31.03s CPU 32.16s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 453 calls) cegterg : 28.51s CPU 29.30s WALL ( 495 calls) Called by sum_band: Called by *egterg: h_psi : 11.35s CPU 11.75s WALL ( 8286 calls) s_psi : 0.19s CPU 0.16s WALL ( 8286 calls) g_psi : 0.04s CPU 0.03s WALL ( 7338 calls) cdiaghg : 15.91s CPU 16.49s WALL ( 7791 calls) cegterg:over : 0.90s CPU 0.85s WALL ( 7338 calls) cegterg:upda : 0.63s CPU 0.68s WALL ( 7338 calls) cegterg:last : 0.40s CPU 0.36s WALL ( 1362 calls) cdiaghg:chol : 0.79s CPU 0.88s WALL ( 7791 calls) cdiaghg:inve : 0.22s CPU 0.19s WALL ( 7791 calls) cdiaghg:para : 1.20s CPU 1.18s WALL ( 15582 calls) Called by h_psi: h_psi:vloc : 10.77s CPU 11.11s WALL ( 8286 calls) h_psi:vnl : 0.57s CPU 0.61s WALL ( 8286 calls) add_vuspsi : 0.20s CPU 0.20s WALL ( 8286 calls) General routines calbec : 0.36s CPU 0.39s WALL ( 8286 calls) fft : 0.01s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 9.87s CPU 10.08s WALL ( 334676 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.07s CPU 0.17s WALL ( 906 calls) Parallel routines fft_scatter : 5.91s CPU 6.05s WALL ( 334699 calls) PWSCF : 0m38.27s CPU 1m 7.80s WALL This run was terminated on: 21: 4:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=