Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:14:22 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: ./Ca.save/ file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 19 6 603 325 57 Max 30 20 7 606 342 60 Sum 1051 709 219 21769 11993 2093 bravais-lattice index = 14 lattice parameter (alat) = 7.1681 a.u. unit-cell volume = 283.5234 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.168092 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) 4 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 342 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029240 k( 2) = ( 0.0069444 -0.0049105 0.0085052), wk = 0.0029240 k( 3) = ( 0.0138889 -0.0098209 0.0170103), wk = 0.0029240 k( 4) = ( 0.0208333 -0.0147314 0.0255155), wk = 0.0029240 k( 5) = ( 0.0277778 -0.0196419 0.0340207), wk = 0.0029240 k( 6) = ( 0.0347222 -0.0245523 0.0425259), wk = 0.0029240 k( 7) = ( 0.0416667 -0.0294628 0.0510310), wk = 0.0029240 k( 8) = ( 0.0486111 -0.0343732 0.0595362), wk = 0.0029240 k( 9) = ( 0.0555556 -0.0392837 0.0680414), wk = 0.0029240 k( 10) = ( 0.0625000 -0.0441942 0.0765466), wk = 0.0029240 k( 11) = ( 0.0694444 -0.0491046 0.0850517), wk = 0.0029240 k( 12) = ( 0.0763889 -0.0540151 0.0935569), wk = 0.0029240 k( 13) = ( 0.0833333 -0.0589256 0.1020621), wk = 0.0029240 k( 14) = ( 0.0902778 -0.0638360 0.1105672), wk = 0.0029240 k( 15) = ( 0.0972222 -0.0687465 0.1190724), wk = 0.0029240 k( 16) = ( 0.1041667 -0.0736570 0.1275776), wk = 0.0029240 k( 17) = ( 0.1111111 -0.0785674 0.1360828), wk = 0.0029240 k( 18) = ( 0.1180556 -0.0834779 0.1445879), wk = 0.0029240 k( 19) = ( 0.1250000 -0.0883883 0.1530931), wk = 0.0029240 k( 20) = ( 0.1319444 -0.0932988 0.1615983), wk = 0.0029240 k( 21) = ( 0.1388889 -0.0982093 0.1701035), wk = 0.0029240 k( 22) = ( 0.1458333 -0.1031197 0.1786086), wk = 0.0029240 k( 23) = ( 0.1527778 -0.1080302 0.1871138), wk = 0.0029240 k( 24) = ( 0.1597222 -0.1129407 0.1956190), wk = 0.0029240 k( 25) = ( 0.1666667 -0.1178511 0.2041241), wk = 0.0029240 k( 26) = ( 0.1736111 -0.1227616 0.2126293), wk = 0.0029240 k( 27) = ( 0.1805556 -0.1276721 0.2211345), wk = 0.0029240 k( 28) = ( 0.1875000 -0.1325825 0.2296397), wk = 0.0029240 k( 29) = ( 0.1944444 -0.1374930 0.2381448), wk = 0.0029240 k( 30) = ( 0.2013889 -0.1424034 0.2466500), wk = 0.0029240 k( 31) = ( 0.2083333 -0.1473139 0.2551552), wk = 0.0029240 k( 32) = ( 0.2152778 -0.1522244 0.2636604), wk = 0.0029240 k( 33) = ( 0.2222222 -0.1571348 0.2721655), wk = 0.0029240 k( 34) = ( 0.2291667 -0.1620453 0.2806707), wk = 0.0029240 k( 35) = ( 0.2361111 -0.1669558 0.2891759), wk = 0.0029240 k( 36) = ( 0.2430556 -0.1718662 0.2976811), wk = 0.0029240 k( 37) = ( 0.2500000 -0.1767767 0.3061862), wk = 0.0029240 k( 38) = ( 0.2569444 -0.1816872 0.3146914), wk = 0.0029240 k( 39) = ( 0.2638889 -0.1865976 0.3231966), wk = 0.0029240 k( 40) = ( 0.2708333 -0.1915081 0.3317017), wk = 0.0029240 k( 41) = ( 0.2777778 -0.1964186 0.3402069), wk = 0.0029240 k( 42) = ( 0.2847222 -0.2013290 0.3487121), wk = 0.0029240 k( 43) = ( 0.2916667 -0.2062395 0.3572173), wk = 0.0029240 k( 44) = ( 0.2986111 -0.2111499 0.3657224), wk = 0.0029240 k( 45) = ( 0.3055556 -0.2160604 0.3742276), wk = 0.0029240 k( 46) = ( 0.3125000 -0.2209709 0.3827328), wk = 0.0029240 k( 47) = ( 0.3194444 -0.2258813 0.3912379), wk = 0.0029240 k( 48) = ( 0.3263889 -0.2307918 0.3997431), wk = 0.0029240 k( 49) = ( 0.3333333 -0.2357023 0.4082483), wk = 0.0029240 k( 50) = ( 0.3402778 -0.2406127 0.4167535), wk = 0.0029240 k( 51) = ( 0.3472222 -0.2455232 0.4252586), wk = 0.0029240 k( 52) = ( 0.3541667 -0.2504337 0.4337638), wk = 0.0029240 k( 53) = ( 0.3611111 -0.2553441 0.4422690), wk = 0.0029240 k( 54) = ( 0.3680556 -0.2602546 0.4507742), wk = 0.0029240 k( 55) = ( 0.3750000 -0.2651650 0.4592793), wk = 0.0029240 k( 56) = ( 0.3819444 -0.2700755 0.4677845), wk = 0.0029240 k( 57) = ( 0.3888889 -0.2749860 0.4762897), wk = 0.0029240 k( 58) = ( 0.3958333 -0.2798964 0.4847948), wk = 0.0029240 k( 59) = ( 0.4027778 -0.2848069 0.4933000), wk = 0.0029240 k( 60) = ( 0.4097222 -0.2897174 0.5018052), wk = 0.0029240 k( 61) = ( 0.4166667 -0.2946278 0.5103104), wk = 0.0029240 k( 62) = ( 0.4236111 -0.2995383 0.5188155), wk = 0.0029240 k( 63) = ( 0.4305556 -0.3044488 0.5273207), wk = 0.0029240 k( 64) = ( 0.4375000 -0.3093592 0.5358259), wk = 0.0029240 k( 65) = ( 0.4444444 -0.3142697 0.5443310), wk = 0.0029240 k( 66) = ( 0.4513889 -0.3191801 0.5528362), wk = 0.0029240 k( 67) = ( 0.4583333 -0.3240906 0.5613414), wk = 0.0029240 k( 68) = ( 0.4652778 -0.3290011 0.5698466), wk = 0.0029240 k( 69) = ( 0.4722222 -0.3339115 0.5783517), wk = 0.0029240 k( 70) = ( 0.4791667 -0.3388220 0.5868569), wk = 0.0029240 k( 71) = ( 0.4861111 -0.3437325 0.5953621), wk = 0.0029240 k( 72) = ( 0.4930556 -0.3486429 0.6038673), wk = 0.0029240 k( 73) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0029240 k( 74) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0029240 k( 75) = ( 0.4901961 -0.3466210 0.6123724), wk = 0.0029240 k( 76) = ( 0.4803922 -0.3396886 0.6123724), wk = 0.0029240 k( 77) = ( 0.4705882 -0.3327561 0.6123724), wk = 0.0029240 k( 78) = ( 0.4607843 -0.3258237 0.6123724), wk = 0.0029240 k( 79) = ( 0.4509804 -0.3188913 0.6123724), wk = 0.0029240 k( 80) = ( 0.4411765 -0.3119589 0.6123724), wk = 0.0029240 k( 81) = ( 0.4313726 -0.3050265 0.6123724), wk = 0.0029240 k( 82) = ( 0.4215686 -0.2980940 0.6123724), wk = 0.0029240 k( 83) = ( 0.4117647 -0.2911616 0.6123724), wk = 0.0029240 k( 84) = ( 0.4019608 -0.2842292 0.6123724), wk = 0.0029240 k( 85) = ( 0.3921569 -0.2772968 0.6123724), wk = 0.0029240 k( 86) = ( 0.3823529 -0.2703644 0.6123724), wk = 0.0029240 k( 87) = ( 0.3725490 -0.2634319 0.6123724), wk = 0.0029240 k( 88) = ( 0.3627451 -0.2564995 0.6123724), wk = 0.0029240 k( 89) = ( 0.3529412 -0.2495671 0.6123724), wk = 0.0029240 k( 90) = ( 0.3431373 -0.2426347 0.6123724), wk = 0.0029240 k( 91) = ( 0.3333333 -0.2357023 0.6123724), wk = 0.0029240 k( 92) = ( 0.3235294 -0.2287698 0.6123724), wk = 0.0029240 k( 93) = ( 0.3137255 -0.2218374 0.6123724), wk = 0.0029240 k( 94) = ( 0.3039216 -0.2149050 0.6123724), wk = 0.0029240 k( 95) = ( 0.2941177 -0.2079726 0.6123724), wk = 0.0029240 k( 96) = ( 0.2843137 -0.2010402 0.6123724), wk = 0.0029240 k( 97) = ( 0.2745098 -0.1941077 0.6123724), wk = 0.0029240 k( 98) = ( 0.2647059 -0.1871753 0.6123724), wk = 0.0029240 k( 99) = ( 0.2549020 -0.1802429 0.6123724), wk = 0.0029240 k( 100) = ( 0.2450980 -0.1733105 0.6123724), wk = 0.0029240 k( 101) = ( 0.2352941 -0.1663781 0.6123724), wk = 0.0029240 k( 102) = ( 0.2254902 -0.1594456 0.6123724), wk = 0.0029240 k( 103) = ( 0.2156863 -0.1525132 0.6123724), wk = 0.0029240 k( 104) = ( 0.2058823 -0.1455808 0.6123724), wk = 0.0029240 k( 105) = ( 0.1960784 -0.1386484 0.6123724), wk = 0.0029240 k( 106) = ( 0.1862745 -0.1317160 0.6123724), wk = 0.0029240 k( 107) = ( 0.1764706 -0.1247836 0.6123724), wk = 0.0029240 k( 108) = ( 0.1666667 -0.1178511 0.6123724), wk = 0.0029240 k( 109) = ( 0.1568627 -0.1109187 0.6123724), wk = 0.0029240 k( 110) = ( 0.1470588 -0.1039863 0.6123724), wk = 0.0029240 k( 111) = ( 0.1372549 -0.0970539 0.6123724), wk = 0.0029240 k( 112) = ( 0.1274510 -0.0901215 0.6123724), wk = 0.0029240 k( 113) = ( 0.1176471 -0.0831890 0.6123724), wk = 0.0029240 k( 114) = ( 0.1078431 -0.0762566 0.6123724), wk = 0.0029240 k( 115) = ( 0.0980392 -0.0693242 0.6123724), wk = 0.0029240 k( 116) = ( 0.0882353 -0.0623918 0.6123724), wk = 0.0029240 k( 117) = ( 0.0784314 -0.0554594 0.6123724), wk = 0.0029240 k( 118) = ( 0.0686275 -0.0485269 0.6123724), wk = 0.0029240 k( 119) = ( 0.0588235 -0.0415945 0.6123724), wk = 0.0029240 k( 120) = ( 0.0490196 -0.0346621 0.6123724), wk = 0.0029240 k( 121) = ( 0.0392157 -0.0277297 0.6123724), wk = 0.0029240 k( 122) = ( 0.0294118 -0.0207973 0.6123724), wk = 0.0029240 k( 123) = ( 0.0196078 -0.0138648 0.6123724), wk = 0.0029240 k( 124) = ( 0.0098039 -0.0069324 0.6123724), wk = 0.0029240 k( 125) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0029240 k( 126) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0029240 k( 127) = ( 0.0000000 0.0000000 0.6003651), wk = 0.0029240 k( 128) = ( 0.0000000 0.0000000 0.5883578), wk = 0.0029240 k( 129) = ( 0.0000000 0.0000000 0.5763505), wk = 0.0029240 k( 130) = ( 0.0000000 0.0000000 0.5643432), wk = 0.0029240 k( 131) = ( 0.0000000 0.0000000 0.5523359), wk = 0.0029240 k( 132) = ( 0.0000000 0.0000000 0.5403286), wk = 0.0029240 k( 133) = ( 0.0000000 0.0000000 0.5283213), wk = 0.0029240 k( 134) = ( 0.0000000 0.0000000 0.5163140), wk = 0.0029240 k( 135) = ( 0.0000000 0.0000000 0.5043067), wk = 0.0029240 k( 136) = ( 0.0000000 0.0000000 0.4922994), wk = 0.0029240 k( 137) = ( 0.0000000 0.0000000 0.4802921), wk = 0.0029240 k( 138) = ( 0.0000000 0.0000000 0.4682848), wk = 0.0029240 k( 139) = ( 0.0000000 0.0000000 0.4562775), wk = 0.0029240 k( 140) = ( 0.0000000 0.0000000 0.4442702), wk = 0.0029240 k( 141) = ( 0.0000000 0.0000000 0.4322629), wk = 0.0029240 k( 142) = ( 0.0000000 0.0000000 0.4202556), wk = 0.0029240 k( 143) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0029240 k( 144) = ( 0.0000000 0.0000000 0.3962410), wk = 0.0029240 k( 145) = ( 0.0000000 0.0000000 0.3842337), wk = 0.0029240 k( 146) = ( 0.0000000 0.0000000 0.3722264), wk = 0.0029240 k( 147) = ( 0.0000000 0.0000000 0.3602191), wk = 0.0029240 k( 148) = ( 0.0000000 0.0000000 0.3482118), wk = 0.0029240 k( 149) = ( 0.0000000 0.0000000 0.3362045), wk = 0.0029240 k( 150) = ( 0.0000000 0.0000000 0.3241972), wk = 0.0029240 k( 151) = ( 0.0000000 0.0000000 0.3121899), wk = 0.0029240 k( 152) = ( 0.0000000 0.0000000 0.3001826), wk = 0.0029240 k( 153) = ( 0.0000000 0.0000000 0.2881753), wk = 0.0029240 k( 154) = ( 0.0000000 0.0000000 0.2761680), wk = 0.0029240 k( 155) = ( 0.0000000 0.0000000 0.2641607), wk = 0.0029240 k( 156) = ( 0.0000000 0.0000000 0.2521534), wk = 0.0029240 k( 157) = ( 0.0000000 0.0000000 0.2401461), wk = 0.0029240 k( 158) = ( 0.0000000 0.0000000 0.2281388), wk = 0.0029240 k( 159) = ( 0.0000000 0.0000000 0.2161315), wk = 0.0029240 k( 160) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0029240 k( 161) = ( 0.0000000 0.0000000 0.1921168), wk = 0.0029240 k( 162) = ( 0.0000000 0.0000000 0.1801095), wk = 0.0029240 k( 163) = ( 0.0000000 0.0000000 0.1681022), wk = 0.0029240 k( 164) = ( 0.0000000 0.0000000 0.1560949), wk = 0.0029240 k( 165) = ( 0.0000000 0.0000000 0.1440876), wk = 0.0029240 k( 166) = ( 0.0000000 0.0000000 0.1320803), wk = 0.0029240 k( 167) = ( 0.0000000 0.0000000 0.1200730), wk = 0.0029240 k( 168) = ( 0.0000000 0.0000000 0.1080657), wk = 0.0029240 k( 169) = ( 0.0000000 0.0000000 0.0960584), wk = 0.0029240 k( 170) = ( 0.0000000 0.0000000 0.0840511), wk = 0.0029240 k( 171) = ( 0.0000000 0.0000000 0.0720438), wk = 0.0029240 k( 172) = ( 0.0000000 0.0000000 0.0600365), wk = 0.0029240 k( 173) = ( 0.0000000 0.0000000 0.0480292), wk = 0.0029240 k( 174) = ( 0.0000000 0.0000000 0.0360219), wk = 0.0029240 k( 175) = ( 0.0000000 0.0000000 0.0240146), wk = 0.0029240 k( 176) = ( 0.0000000 0.0000000 0.0120073), wk = 0.0029240 k( 177) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029240 k( 178) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029240 k( 179) = ( 0.0039683 0.0056120 0.0097202), wk = 0.0029240 k( 180) = ( 0.0079365 0.0112239 0.0194404), wk = 0.0029240 k( 181) = ( 0.0119048 0.0168359 0.0291606), wk = 0.0029240 k( 182) = ( 0.0158730 0.0224478 0.0388808), wk = 0.0029240 k( 183) = ( 0.0198413 0.0280598 0.0486010), wk = 0.0029240 k( 184) = ( 0.0238095 0.0336717 0.0583212), wk = 0.0029240 k( 185) = ( 0.0277778 0.0392837 0.0680414), wk = 0.0029240 k( 186) = ( 0.0317460 0.0448957 0.0777616), wk = 0.0029240 k( 187) = ( 0.0357143 0.0505076 0.0874818), wk = 0.0029240 k( 188) = ( 0.0396825 0.0561196 0.0972020), wk = 0.0029240 k( 189) = ( 0.0436508 0.0617315 0.1069222), wk = 0.0029240 k( 190) = ( 0.0476191 0.0673435 0.1166424), wk = 0.0029240 k( 191) = ( 0.0515873 0.0729555 0.1263626), wk = 0.0029240 k( 192) = ( 0.0555556 0.0785674 0.1360828), wk = 0.0029240 k( 193) = ( 0.0595238 0.0841794 0.1458030), wk = 0.0029240 k( 194) = ( 0.0634921 0.0897913 0.1555231), wk = 0.0029240 k( 195) = ( 0.0674603 0.0954033 0.1652434), wk = 0.0029240 k( 196) = ( 0.0714286 0.1010153 0.1749635), wk = 0.0029240 k( 197) = ( 0.0753968 0.1066272 0.1846838), wk = 0.0029240 k( 198) = ( 0.0793651 0.1122392 0.1944039), wk = 0.0029240 k( 199) = ( 0.0833333 0.1178511 0.2041241), wk = 0.0029240 k( 200) = ( 0.0873016 0.1234631 0.2138443), wk = 0.0029240 k( 201) = ( 0.0912698 0.1290750 0.2235645), wk = 0.0029240 k( 202) = ( 0.0952381 0.1346870 0.2332847), wk = 0.0029240 k( 203) = ( 0.0992063 0.1402990 0.2430049), wk = 0.0029240 k( 204) = ( 0.1031746 0.1459109 0.2527251), wk = 0.0029240 k( 205) = ( 0.1071429 0.1515229 0.2624453), wk = 0.0029240 k( 206) = ( 0.1111111 0.1571348 0.2721655), wk = 0.0029240 k( 207) = ( 0.1150794 0.1627468 0.2818857), wk = 0.0029240 k( 208) = ( 0.1190476 0.1683588 0.2916059), wk = 0.0029240 k( 209) = ( 0.1230159 0.1739707 0.3013261), wk = 0.0029240 k( 210) = ( 0.1269841 0.1795827 0.3110463), wk = 0.0029240 k( 211) = ( 0.1309524 0.1851946 0.3207665), wk = 0.0029240 k( 212) = ( 0.1349206 0.1908066 0.3304867), wk = 0.0029240 k( 213) = ( 0.1388889 0.1964186 0.3402069), wk = 0.0029240 k( 214) = ( 0.1428571 0.2020305 0.3499271), wk = 0.0029240 k( 215) = ( 0.1468254 0.2076425 0.3596473), wk = 0.0029240 k( 216) = ( 0.1507937 0.2132544 0.3693675), wk = 0.0029240 k( 217) = ( 0.1547619 0.2188664 0.3790877), wk = 0.0029240 k( 218) = ( 0.1587302 0.2244783 0.3888079), wk = 0.0029240 k( 219) = ( 0.1626984 0.2300903 0.3985281), wk = 0.0029240 k( 220) = ( 0.1666667 0.2357023 0.4082483), wk = 0.0029240 k( 221) = ( 0.1706349 0.2413142 0.4179685), wk = 0.0029240 k( 222) = ( 0.1746032 0.2469262 0.4276887), wk = 0.0029240 k( 223) = ( 0.1785714 0.2525381 0.4374089), wk = 0.0029240 k( 224) = ( 0.1825397 0.2581501 0.4471291), wk = 0.0029240 k( 225) = ( 0.1865079 0.2637621 0.4568493), wk = 0.0029240 k( 226) = ( 0.1904762 0.2693740 0.4665695), wk = 0.0029240 k( 227) = ( 0.1944444 0.2749860 0.4762897), wk = 0.0029240 k( 228) = ( 0.1984127 0.2805979 0.4860099), wk = 0.0029240 k( 229) = ( 0.2023810 0.2862099 0.4957301), wk = 0.0029240 k( 230) = ( 0.2063492 0.2918219 0.5054503), wk = 0.0029240 k( 231) = ( 0.2103175 0.2974338 0.5151705), wk = 0.0029240 k( 232) = ( 0.2142857 0.3030458 0.5248906), wk = 0.0029240 k( 233) = ( 0.2182540 0.3086577 0.5346109), wk = 0.0029240 k( 234) = ( 0.2222222 0.3142697 0.5443310), wk = 0.0029240 k( 235) = ( 0.2261905 0.3198816 0.5540513), wk = 0.0029240 k( 236) = ( 0.2301587 0.3254936 0.5637714), wk = 0.0029240 k( 237) = ( 0.2341270 0.3311056 0.5734916), wk = 0.0029240 k( 238) = ( 0.2380952 0.3367175 0.5832118), wk = 0.0029240 k( 239) = ( 0.2420635 0.3423295 0.5929320), wk = 0.0029240 k( 240) = ( 0.2460317 0.3479414 0.6026522), wk = 0.0029240 k( 241) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0029240 k( 242) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0029240 k( 243) = ( 0.2539683 0.3423295 0.6123724), wk = 0.0029240 k( 244) = ( 0.2579365 0.3311056 0.6123724), wk = 0.0029240 k( 245) = ( 0.2619048 0.3198816 0.6123724), wk = 0.0029240 k( 246) = ( 0.2658730 0.3086577 0.6123724), wk = 0.0029240 k( 247) = ( 0.2698413 0.2974338 0.6123724), wk = 0.0029240 k( 248) = ( 0.2738095 0.2862099 0.6123724), wk = 0.0029240 k( 249) = ( 0.2777778 0.2749860 0.6123724), wk = 0.0029240 k( 250) = ( 0.2817460 0.2637620 0.6123724), wk = 0.0029240 k( 251) = ( 0.2857143 0.2525381 0.6123724), wk = 0.0029240 k( 252) = ( 0.2896825 0.2413142 0.6123724), wk = 0.0029240 k( 253) = ( 0.2936508 0.2300903 0.6123724), wk = 0.0029240 k( 254) = ( 0.2976190 0.2188664 0.6123724), wk = 0.0029240 k( 255) = ( 0.3015873 0.2076425 0.6123724), wk = 0.0029240 k( 256) = ( 0.3055556 0.1964185 0.6123724), wk = 0.0029240 k( 257) = ( 0.3095238 0.1851946 0.6123724), wk = 0.0029240 k( 258) = ( 0.3134921 0.1739707 0.6123724), wk = 0.0029240 k( 259) = ( 0.3174603 0.1627468 0.6123724), wk = 0.0029240 k( 260) = ( 0.3214286 0.1515229 0.6123724), wk = 0.0029240 k( 261) = ( 0.3253968 0.1402990 0.6123724), wk = 0.0029240 k( 262) = ( 0.3293651 0.1290750 0.6123724), wk = 0.0029240 k( 263) = ( 0.3333333 0.1178511 0.6123724), wk = 0.0029240 k( 264) = ( 0.3373016 0.1066272 0.6123724), wk = 0.0029240 k( 265) = ( 0.3412698 0.0954033 0.6123724), wk = 0.0029240 k( 266) = ( 0.3452381 0.0841794 0.6123724), wk = 0.0029240 k( 267) = ( 0.3492063 0.0729555 0.6123724), wk = 0.0029240 k( 268) = ( 0.3531746 0.0617315 0.6123724), wk = 0.0029240 k( 269) = ( 0.3571429 0.0505076 0.6123724), wk = 0.0029240 k( 270) = ( 0.3611111 0.0392837 0.6123724), wk = 0.0029240 k( 271) = ( 0.3650794 0.0280598 0.6123724), wk = 0.0029240 k( 272) = ( 0.3690476 0.0168359 0.6123724), wk = 0.0029240 k( 273) = ( 0.3730159 0.0056120 0.6123724), wk = 0.0029240 k( 274) = ( 0.3769841 -0.0056120 0.6123724), wk = 0.0029240 k( 275) = ( 0.3809524 -0.0168359 0.6123724), wk = 0.0029240 k( 276) = ( 0.3849206 -0.0280598 0.6123724), wk = 0.0029240 k( 277) = ( 0.3888889 -0.0392837 0.6123724), wk = 0.0029240 k( 278) = ( 0.3928571 -0.0505076 0.6123724), wk = 0.0029240 k( 279) = ( 0.3968254 -0.0617315 0.6123724), wk = 0.0029240 k( 280) = ( 0.4007937 -0.0729555 0.6123724), wk = 0.0029240 k( 281) = ( 0.4047619 -0.0841794 0.6123724), wk = 0.0029240 k( 282) = ( 0.4087302 -0.0954033 0.6123724), wk = 0.0029240 k( 283) = ( 0.4126984 -0.1066272 0.6123724), wk = 0.0029240 k( 284) = ( 0.4166667 -0.1178511 0.6123724), wk = 0.0029240 k( 285) = ( 0.4206349 -0.1290750 0.6123724), wk = 0.0029240 k( 286) = ( 0.4246032 -0.1402990 0.6123724), wk = 0.0029240 k( 287) = ( 0.4285714 -0.1515229 0.6123724), wk = 0.0029240 k( 288) = ( 0.4325397 -0.1627468 0.6123724), wk = 0.0029240 k( 289) = ( 0.4365079 -0.1739707 0.6123724), wk = 0.0029240 k( 290) = ( 0.4404762 -0.1851946 0.6123724), wk = 0.0029240 k( 291) = ( 0.4444444 -0.1964185 0.6123724), wk = 0.0029240 k( 292) = ( 0.4484127 -0.2076425 0.6123724), wk = 0.0029240 k( 293) = ( 0.4523810 -0.2188664 0.6123724), wk = 0.0029240 k( 294) = ( 0.4563492 -0.2300903 0.6123724), wk = 0.0029240 k( 295) = ( 0.4603175 -0.2413142 0.6123724), wk = 0.0029240 k( 296) = ( 0.4642857 -0.2525381 0.6123724), wk = 0.0029240 k( 297) = ( 0.4682540 -0.2637620 0.6123724), wk = 0.0029240 k( 298) = ( 0.4722222 -0.2749860 0.6123724), wk = 0.0029240 k( 299) = ( 0.4761905 -0.2862099 0.6123724), wk = 0.0029240 k( 300) = ( 0.4801587 -0.2974338 0.6123724), wk = 0.0029240 k( 301) = ( 0.4841270 -0.3086577 0.6123724), wk = 0.0029240 k( 302) = ( 0.4880952 -0.3198816 0.6123724), wk = 0.0029240 k( 303) = ( 0.4920635 -0.3311056 0.6123724), wk = 0.0029240 k( 304) = ( 0.4960317 -0.3423295 0.6123724), wk = 0.0029240 k( 305) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0029240 k( 306) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0029240 k( 307) = ( 0.2430556 0.3437325 0.6123724), wk = 0.0029240 k( 308) = ( 0.2361111 0.3339115 0.6123724), wk = 0.0029240 k( 309) = ( 0.2291667 0.3240906 0.6123724), wk = 0.0029240 k( 310) = ( 0.2222222 0.3142697 0.6123724), wk = 0.0029240 k( 311) = ( 0.2152778 0.3044488 0.6123724), wk = 0.0029240 k( 312) = ( 0.2083333 0.2946278 0.6123724), wk = 0.0029240 k( 313) = ( 0.2013889 0.2848069 0.6123724), wk = 0.0029240 k( 314) = ( 0.1944444 0.2749860 0.6123724), wk = 0.0029240 k( 315) = ( 0.1875000 0.2651650 0.6123724), wk = 0.0029240 k( 316) = ( 0.1805556 0.2553441 0.6123724), wk = 0.0029240 k( 317) = ( 0.1736111 0.2455232 0.6123724), wk = 0.0029240 k( 318) = ( 0.1666667 0.2357023 0.6123724), wk = 0.0029240 k( 319) = ( 0.1597222 0.2258813 0.6123724), wk = 0.0029240 k( 320) = ( 0.1527778 0.2160604 0.6123724), wk = 0.0029240 k( 321) = ( 0.1458333 0.2062395 0.6123724), wk = 0.0029240 k( 322) = ( 0.1388889 0.1964186 0.6123724), wk = 0.0029240 k( 323) = ( 0.1319444 0.1865976 0.6123724), wk = 0.0029240 k( 324) = ( 0.1250000 0.1767767 0.6123724), wk = 0.0029240 k( 325) = ( 0.1180556 0.1669558 0.6123724), wk = 0.0029240 k( 326) = ( 0.1111111 0.1571348 0.6123724), wk = 0.0029240 k( 327) = ( 0.1041667 0.1473139 0.6123724), wk = 0.0029240 k( 328) = ( 0.0972222 0.1374930 0.6123724), wk = 0.0029240 k( 329) = ( 0.0902778 0.1276721 0.6123724), wk = 0.0029240 k( 330) = ( 0.0833333 0.1178511 0.6123724), wk = 0.0029240 k( 331) = ( 0.0763889 0.1080302 0.6123724), wk = 0.0029240 k( 332) = ( 0.0694444 0.0982093 0.6123724), wk = 0.0029240 k( 333) = ( 0.0625000 0.0883883 0.6123724), wk = 0.0029240 k( 334) = ( 0.0555556 0.0785674 0.6123724), wk = 0.0029240 k( 335) = ( 0.0486111 0.0687465 0.6123724), wk = 0.0029240 k( 336) = ( 0.0416667 0.0589256 0.6123724), wk = 0.0029240 k( 337) = ( 0.0347222 0.0491046 0.6123724), wk = 0.0029240 k( 338) = ( 0.0277778 0.0392837 0.6123724), wk = 0.0029240 k( 339) = ( 0.0208333 0.0294628 0.6123724), wk = 0.0029240 k( 340) = ( 0.0138889 0.0196419 0.6123724), wk = 0.0029240 k( 341) = ( 0.0069444 0.0098209 0.6123724), wk = 0.0029240 k( 342) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0029240 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029240 k( 2) = ( 0.0069444 -0.0069444 0.0069444), wk = 0.0029240 k( 3) = ( 0.0138889 -0.0138889 0.0138889), wk = 0.0029240 k( 4) = ( 0.0208333 -0.0208333 0.0208333), wk = 0.0029240 k( 5) = ( 0.0277778 -0.0277778 0.0277778), wk = 0.0029240 k( 6) = ( 0.0347222 -0.0347222 0.0347222), wk = 0.0029240 k( 7) = ( 0.0416667 -0.0416667 0.0416667), wk = 0.0029240 k( 8) = ( 0.0486111 -0.0486111 0.0486111), wk = 0.0029240 k( 9) = ( 0.0555556 -0.0555556 0.0555556), wk = 0.0029240 k( 10) = ( 0.0625000 -0.0625000 0.0625000), wk = 0.0029240 k( 11) = ( 0.0694444 -0.0694444 0.0694444), wk = 0.0029240 k( 12) = ( 0.0763889 -0.0763889 0.0763889), wk = 0.0029240 k( 13) = ( 0.0833333 -0.0833333 0.0833333), wk = 0.0029240 k( 14) = ( 0.0902778 -0.0902778 0.0902778), wk = 0.0029240 k( 15) = ( 0.0972222 -0.0972222 0.0972222), wk = 0.0029240 k( 16) = ( 0.1041667 -0.1041667 0.1041667), wk = 0.0029240 k( 17) = ( 0.1111111 -0.1111111 0.1111111), wk = 0.0029240 k( 18) = ( 0.1180556 -0.1180556 0.1180556), wk = 0.0029240 k( 19) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0029240 k( 20) = ( 0.1319444 -0.1319444 0.1319444), wk = 0.0029240 k( 21) = ( 0.1388889 -0.1388889 0.1388889), wk = 0.0029240 k( 22) = ( 0.1458333 -0.1458333 0.1458333), wk = 0.0029240 k( 23) = ( 0.1527778 -0.1527778 0.1527778), wk = 0.0029240 k( 24) = ( 0.1597222 -0.1597222 0.1597222), wk = 0.0029240 k( 25) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0029240 k( 26) = ( 0.1736111 -0.1736111 0.1736111), wk = 0.0029240 k( 27) = ( 0.1805556 -0.1805556 0.1805556), wk = 0.0029240 k( 28) = ( 0.1875000 -0.1875000 0.1875000), wk = 0.0029240 k( 29) = ( 0.1944444 -0.1944444 0.1944444), wk = 0.0029240 k( 30) = ( 0.2013889 -0.2013889 0.2013889), wk = 0.0029240 k( 31) = ( 0.2083333 -0.2083333 0.2083333), wk = 0.0029240 k( 32) = ( 0.2152778 -0.2152778 0.2152778), wk = 0.0029240 k( 33) = ( 0.2222222 -0.2222222 0.2222222), wk = 0.0029240 k( 34) = ( 0.2291667 -0.2291667 0.2291667), wk = 0.0029240 k( 35) = ( 0.2361111 -0.2361111 0.2361111), wk = 0.0029240 k( 36) = ( 0.2430556 -0.2430556 0.2430556), wk = 0.0029240 k( 37) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0029240 k( 38) = ( 0.2569444 -0.2569444 0.2569444), wk = 0.0029240 k( 39) = ( 0.2638889 -0.2638889 0.2638889), wk = 0.0029240 k( 40) = ( 0.2708333 -0.2708333 0.2708333), wk = 0.0029240 k( 41) = ( 0.2777778 -0.2777778 0.2777778), wk = 0.0029240 k( 42) = ( 0.2847222 -0.2847222 0.2847222), wk = 0.0029240 k( 43) = ( 0.2916667 -0.2916667 0.2916667), wk = 0.0029240 k( 44) = ( 0.2986111 -0.2986111 0.2986111), wk = 0.0029240 k( 45) = ( 0.3055556 -0.3055556 0.3055556), wk = 0.0029240 k( 46) = ( 0.3125000 -0.3125000 0.3125000), wk = 0.0029240 k( 47) = ( 0.3194444 -0.3194444 0.3194444), wk = 0.0029240 k( 48) = ( 0.3263889 -0.3263889 0.3263889), wk = 0.0029240 k( 49) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0029240 k( 50) = ( 0.3402778 -0.3402778 0.3402778), wk = 0.0029240 k( 51) = ( 0.3472222 -0.3472222 0.3472222), wk = 0.0029240 k( 52) = ( 0.3541667 -0.3541667 0.3541667), wk = 0.0029240 k( 53) = ( 0.3611111 -0.3611111 0.3611111), wk = 0.0029240 k( 54) = ( 0.3680556 -0.3680556 0.3680556), wk = 0.0029240 k( 55) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0029240 k( 56) = ( 0.3819444 -0.3819444 0.3819444), wk = 0.0029240 k( 57) = ( 0.3888889 -0.3888889 0.3888889), wk = 0.0029240 k( 58) = ( 0.3958333 -0.3958333 0.3958333), wk = 0.0029240 k( 59) = ( 0.4027778 -0.4027778 0.4027778), wk = 0.0029240 k( 60) = ( 0.4097222 -0.4097222 0.4097222), wk = 0.0029240 k( 61) = ( 0.4166667 -0.4166667 0.4166667), wk = 0.0029240 k( 62) = ( 0.4236111 -0.4236111 0.4236111), wk = 0.0029240 k( 63) = ( 0.4305556 -0.4305556 0.4305556), wk = 0.0029240 k( 64) = ( 0.4375000 -0.4375000 0.4375000), wk = 0.0029240 k( 65) = ( 0.4444444 -0.4444444 0.4444444), wk = 0.0029240 k( 66) = ( 0.4513889 -0.4513889 0.4513889), wk = 0.0029240 k( 67) = ( 0.4583333 -0.4583333 0.4583333), wk = 0.0029240 k( 68) = ( 0.4652778 -0.4652778 0.4652778), wk = 0.0029240 k( 69) = ( 0.4722222 -0.4722222 0.4722222), wk = 0.0029240 k( 70) = ( 0.4791667 -0.4791667 0.4791667), wk = 0.0029240 k( 71) = ( 0.4861111 -0.4861111 0.4861111), wk = 0.0029240 k( 72) = ( 0.4930556 -0.4930556 0.4930556), wk = 0.0029240 k( 73) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0029240 k( 74) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0029240 k( 75) = ( 0.4901961 -0.4901961 0.5000000), wk = 0.0029240 k( 76) = ( 0.4803922 -0.4803922 0.5000000), wk = 0.0029240 k( 77) = ( 0.4705882 -0.4705882 0.5000000), wk = 0.0029240 k( 78) = ( 0.4607843 -0.4607843 0.5000000), wk = 0.0029240 k( 79) = ( 0.4509804 -0.4509804 0.5000000), wk = 0.0029240 k( 80) = ( 0.4411765 -0.4411765 0.5000000), wk = 0.0029240 k( 81) = ( 0.4313726 -0.4313726 0.5000000), wk = 0.0029240 k( 82) = ( 0.4215686 -0.4215686 0.5000000), wk = 0.0029240 k( 83) = ( 0.4117647 -0.4117647 0.5000000), wk = 0.0029240 k( 84) = ( 0.4019608 -0.4019608 0.5000000), wk = 0.0029240 k( 85) = ( 0.3921569 -0.3921569 0.5000000), wk = 0.0029240 k( 86) = ( 0.3823529 -0.3823529 0.5000000), wk = 0.0029240 k( 87) = ( 0.3725490 -0.3725490 0.5000000), wk = 0.0029240 k( 88) = ( 0.3627451 -0.3627451 0.5000000), wk = 0.0029240 k( 89) = ( 0.3529412 -0.3529412 0.5000000), wk = 0.0029240 k( 90) = ( 0.3431373 -0.3431373 0.5000000), wk = 0.0029240 k( 91) = ( 0.3333333 -0.3333333 0.5000000), wk = 0.0029240 k( 92) = ( 0.3235294 -0.3235294 0.5000000), wk = 0.0029240 k( 93) = ( 0.3137255 -0.3137255 0.5000000), wk = 0.0029240 k( 94) = ( 0.3039216 -0.3039216 0.5000000), wk = 0.0029240 k( 95) = ( 0.2941177 -0.2941177 0.5000000), wk = 0.0029240 k( 96) = ( 0.2843137 -0.2843137 0.5000000), wk = 0.0029240 k( 97) = ( 0.2745098 -0.2745098 0.5000000), wk = 0.0029240 k( 98) = ( 0.2647059 -0.2647059 0.5000000), wk = 0.0029240 k( 99) = ( 0.2549020 -0.2549020 0.5000000), wk = 0.0029240 k( 100) = ( 0.2450980 -0.2450980 0.5000000), wk = 0.0029240 k( 101) = ( 0.2352941 -0.2352941 0.5000000), wk = 0.0029240 k( 102) = ( 0.2254902 -0.2254902 0.5000000), wk = 0.0029240 k( 103) = ( 0.2156863 -0.2156863 0.5000000), wk = 0.0029240 k( 104) = ( 0.2058823 -0.2058823 0.5000000), wk = 0.0029240 k( 105) = ( 0.1960784 -0.1960784 0.5000000), wk = 0.0029240 k( 106) = ( 0.1862745 -0.1862745 0.5000000), wk = 0.0029240 k( 107) = ( 0.1764706 -0.1764706 0.5000000), wk = 0.0029240 k( 108) = ( 0.1666667 -0.1666667 0.5000000), wk = 0.0029240 k( 109) = ( 0.1568627 -0.1568627 0.5000000), wk = 0.0029240 k( 110) = ( 0.1470588 -0.1470588 0.5000000), wk = 0.0029240 k( 111) = ( 0.1372549 -0.1372549 0.5000000), wk = 0.0029240 k( 112) = ( 0.1274510 -0.1274510 0.5000000), wk = 0.0029240 k( 113) = ( 0.1176471 -0.1176471 0.5000000), wk = 0.0029240 k( 114) = ( 0.1078431 -0.1078431 0.5000000), wk = 0.0029240 k( 115) = ( 0.0980392 -0.0980392 0.5000000), wk = 0.0029240 k( 116) = ( 0.0882353 -0.0882353 0.5000000), wk = 0.0029240 k( 117) = ( 0.0784314 -0.0784314 0.5000000), wk = 0.0029240 k( 118) = ( 0.0686275 -0.0686275 0.5000000), wk = 0.0029240 k( 119) = ( 0.0588235 -0.0588235 0.5000000), wk = 0.0029240 k( 120) = ( 0.0490196 -0.0490196 0.5000000), wk = 0.0029240 k( 121) = ( 0.0392157 -0.0392157 0.5000000), wk = 0.0029240 k( 122) = ( 0.0294118 -0.0294118 0.5000000), wk = 0.0029240 k( 123) = ( 0.0196078 -0.0196078 0.5000000), wk = 0.0029240 k( 124) = ( 0.0098039 -0.0098039 0.5000000), wk = 0.0029240 k( 125) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029240 k( 126) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029240 k( 127) = ( 0.0000000 0.0000000 0.4901961), wk = 0.0029240 k( 128) = ( 0.0000000 0.0000000 0.4803922), wk = 0.0029240 k( 129) = ( 0.0000000 0.0000000 0.4705882), wk = 0.0029240 k( 130) = ( 0.0000000 0.0000000 0.4607843), wk = 0.0029240 k( 131) = ( 0.0000000 0.0000000 0.4509804), wk = 0.0029240 k( 132) = ( 0.0000000 0.0000000 0.4411765), wk = 0.0029240 k( 133) = ( 0.0000000 0.0000000 0.4313725), wk = 0.0029240 k( 134) = ( 0.0000000 0.0000000 0.4215686), wk = 0.0029240 k( 135) = ( 0.0000000 0.0000000 0.4117647), wk = 0.0029240 k( 136) = ( 0.0000000 0.0000000 0.4019608), wk = 0.0029240 k( 137) = ( 0.0000000 0.0000000 0.3921569), wk = 0.0029240 k( 138) = ( 0.0000000 0.0000000 0.3823529), wk = 0.0029240 k( 139) = ( 0.0000000 0.0000000 0.3725490), wk = 0.0029240 k( 140) = ( 0.0000000 0.0000000 0.3627451), wk = 0.0029240 k( 141) = ( 0.0000000 0.0000000 0.3529412), wk = 0.0029240 k( 142) = ( 0.0000000 0.0000000 0.3431373), wk = 0.0029240 k( 143) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0029240 k( 144) = ( 0.0000000 0.0000000 0.3235294), wk = 0.0029240 k( 145) = ( 0.0000000 0.0000000 0.3137255), wk = 0.0029240 k( 146) = ( 0.0000000 0.0000000 0.3039216), wk = 0.0029240 k( 147) = ( 0.0000000 0.0000000 0.2941177), wk = 0.0029240 k( 148) = ( 0.0000000 0.0000000 0.2843137), wk = 0.0029240 k( 149) = ( 0.0000000 0.0000000 0.2745098), wk = 0.0029240 k( 150) = ( 0.0000000 0.0000000 0.2647059), wk = 0.0029240 k( 151) = ( 0.0000000 0.0000000 0.2549020), wk = 0.0029240 k( 152) = ( 0.0000000 0.0000000 0.2450980), wk = 0.0029240 k( 153) = ( 0.0000000 0.0000000 0.2352941), wk = 0.0029240 k( 154) = ( 0.0000000 0.0000000 0.2254902), wk = 0.0029240 k( 155) = ( 0.0000000 0.0000000 0.2156863), wk = 0.0029240 k( 156) = ( 0.0000000 0.0000000 0.2058823), wk = 0.0029240 k( 157) = ( 0.0000000 0.0000000 0.1960784), wk = 0.0029240 k( 158) = ( 0.0000000 0.0000000 0.1862745), wk = 0.0029240 k( 159) = ( 0.0000000 0.0000000 0.1764706), wk = 0.0029240 k( 160) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0029240 k( 161) = ( 0.0000000 0.0000000 0.1568627), wk = 0.0029240 k( 162) = ( 0.0000000 0.0000000 0.1470588), wk = 0.0029240 k( 163) = ( 0.0000000 0.0000000 0.1372549), wk = 0.0029240 k( 164) = ( 0.0000000 0.0000000 0.1274510), wk = 0.0029240 k( 165) = ( 0.0000000 0.0000000 0.1176471), wk = 0.0029240 k( 166) = ( 0.0000000 0.0000000 0.1078431), wk = 0.0029240 k( 167) = ( 0.0000000 0.0000000 0.0980392), wk = 0.0029240 k( 168) = ( 0.0000000 0.0000000 0.0882353), wk = 0.0029240 k( 169) = ( 0.0000000 0.0000000 0.0784314), wk = 0.0029240 k( 170) = ( 0.0000000 0.0000000 0.0686275), wk = 0.0029240 k( 171) = ( 0.0000000 0.0000000 0.0588235), wk = 0.0029240 k( 172) = ( 0.0000000 0.0000000 0.0490196), wk = 0.0029240 k( 173) = ( 0.0000000 0.0000000 0.0392157), wk = 0.0029240 k( 174) = ( 0.0000000 0.0000000 0.0294118), wk = 0.0029240 k( 175) = ( 0.0000000 0.0000000 0.0196078), wk = 0.0029240 k( 176) = ( 0.0000000 0.0000000 0.0098039), wk = 0.0029240 k( 177) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029240 k( 178) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029240 k( 179) = ( 0.0039683 0.0039682 0.0039683), wk = 0.0029240 k( 180) = ( 0.0079365 0.0079365 0.0079365), wk = 0.0029240 k( 181) = ( 0.0119048 0.0119048 0.0119048), wk = 0.0029240 k( 182) = ( 0.0158730 0.0158730 0.0158730), wk = 0.0029240 k( 183) = ( 0.0198413 0.0198413 0.0198413), wk = 0.0029240 k( 184) = ( 0.0238095 0.0238095 0.0238095), wk = 0.0029240 k( 185) = ( 0.0277778 0.0277778 0.0277778), wk = 0.0029240 k( 186) = ( 0.0317460 0.0317460 0.0317460), wk = 0.0029240 k( 187) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0029240 k( 188) = ( 0.0396825 0.0396825 0.0396825), wk = 0.0029240 k( 189) = ( 0.0436508 0.0436508 0.0436508), wk = 0.0029240 k( 190) = ( 0.0476191 0.0476190 0.0476191), wk = 0.0029240 k( 191) = ( 0.0515873 0.0515873 0.0515873), wk = 0.0029240 k( 192) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0029240 k( 193) = ( 0.0595238 0.0595238 0.0595238), wk = 0.0029240 k( 194) = ( 0.0634921 0.0634921 0.0634921), wk = 0.0029240 k( 195) = ( 0.0674603 0.0674603 0.0674603), wk = 0.0029240 k( 196) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0029240 k( 197) = ( 0.0753968 0.0753968 0.0753968), wk = 0.0029240 k( 198) = ( 0.0793651 0.0793651 0.0793651), wk = 0.0029240 k( 199) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0029240 k( 200) = ( 0.0873016 0.0873016 0.0873016), wk = 0.0029240 k( 201) = ( 0.0912698 0.0912698 0.0912698), wk = 0.0029240 k( 202) = ( 0.0952381 0.0952381 0.0952381), wk = 0.0029240 k( 203) = ( 0.0992063 0.0992064 0.0992064), wk = 0.0029240 k( 204) = ( 0.1031746 0.1031746 0.1031746), wk = 0.0029240 k( 205) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0029240 k( 206) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0029240 k( 207) = ( 0.1150794 0.1150794 0.1150794), wk = 0.0029240 k( 208) = ( 0.1190476 0.1190476 0.1190476), wk = 0.0029240 k( 209) = ( 0.1230159 0.1230159 0.1230159), wk = 0.0029240 k( 210) = ( 0.1269841 0.1269841 0.1269841), wk = 0.0029240 k( 211) = ( 0.1309524 0.1309524 0.1309524), wk = 0.0029240 k( 212) = ( 0.1349206 0.1349206 0.1349206), wk = 0.0029240 k( 213) = ( 0.1388889 0.1388889 0.1388889), wk = 0.0029240 k( 214) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0029240 k( 215) = ( 0.1468254 0.1468254 0.1468254), wk = 0.0029240 k( 216) = ( 0.1507937 0.1507936 0.1507937), wk = 0.0029240 k( 217) = ( 0.1547619 0.1547619 0.1547619), wk = 0.0029240 k( 218) = ( 0.1587302 0.1587302 0.1587302), wk = 0.0029240 k( 219) = ( 0.1626984 0.1626984 0.1626984), wk = 0.0029240 k( 220) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0029240 k( 221) = ( 0.1706349 0.1706349 0.1706349), wk = 0.0029240 k( 222) = ( 0.1746032 0.1746032 0.1746032), wk = 0.0029240 k( 223) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0029240 k( 224) = ( 0.1825397 0.1825397 0.1825397), wk = 0.0029240 k( 225) = ( 0.1865079 0.1865079 0.1865079), wk = 0.0029240 k( 226) = ( 0.1904762 0.1904762 0.1904762), wk = 0.0029240 k( 227) = ( 0.1944444 0.1944444 0.1944444), wk = 0.0029240 k( 228) = ( 0.1984127 0.1984127 0.1984127), wk = 0.0029240 k( 229) = ( 0.2023810 0.2023810 0.2023810), wk = 0.0029240 k( 230) = ( 0.2063492 0.2063492 0.2063492), wk = 0.0029240 k( 231) = ( 0.2103175 0.2103175 0.2103175), wk = 0.0029240 k( 232) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0029240 k( 233) = ( 0.2182540 0.2182540 0.2182540), wk = 0.0029240 k( 234) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0029240 k( 235) = ( 0.2261905 0.2261905 0.2261905), wk = 0.0029240 k( 236) = ( 0.2301587 0.2301587 0.2301587), wk = 0.0029240 k( 237) = ( 0.2341270 0.2341270 0.2341270), wk = 0.0029240 k( 238) = ( 0.2380952 0.2380952 0.2380952), wk = 0.0029240 k( 239) = ( 0.2420635 0.2420635 0.2420635), wk = 0.0029240 k( 240) = ( 0.2460317 0.2460317 0.2460318), wk = 0.0029240 k( 241) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029240 k( 242) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029240 k( 243) = ( 0.2539683 0.2380952 0.2539683), wk = 0.0029240 k( 244) = ( 0.2579365 0.2261905 0.2579365), wk = 0.0029240 k( 245) = ( 0.2619048 0.2142857 0.2619048), wk = 0.0029240 k( 246) = ( 0.2658730 0.2023810 0.2658730), wk = 0.0029240 k( 247) = ( 0.2698413 0.1904762 0.2698413), wk = 0.0029240 k( 248) = ( 0.2738095 0.1785714 0.2738095), wk = 0.0029240 k( 249) = ( 0.2777778 0.1666667 0.2777778), wk = 0.0029240 k( 250) = ( 0.2817460 0.1547619 0.2817460), wk = 0.0029240 k( 251) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0029240 k( 252) = ( 0.2896825 0.1309524 0.2896825), wk = 0.0029240 k( 253) = ( 0.2936508 0.1190476 0.2936508), wk = 0.0029240 k( 254) = ( 0.2976190 0.1071429 0.2976190), wk = 0.0029240 k( 255) = ( 0.3015873 0.0952381 0.3015873), wk = 0.0029240 k( 256) = ( 0.3055556 0.0833333 0.3055556), wk = 0.0029240 k( 257) = ( 0.3095238 0.0714286 0.3095238), wk = 0.0029240 k( 258) = ( 0.3134921 0.0595238 0.3134921), wk = 0.0029240 k( 259) = ( 0.3174603 0.0476191 0.3174603), wk = 0.0029240 k( 260) = ( 0.3214286 0.0357143 0.3214286), wk = 0.0029240 k( 261) = ( 0.3253968 0.0238095 0.3253968), wk = 0.0029240 k( 262) = ( 0.3293651 0.0119048 0.3293651), wk = 0.0029240 k( 263) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0029240 k( 264) = ( 0.3373016 -0.0119048 0.3373016), wk = 0.0029240 k( 265) = ( 0.3412698 -0.0238095 0.3412698), wk = 0.0029240 k( 266) = ( 0.3452381 -0.0357143 0.3452381), wk = 0.0029240 k( 267) = ( 0.3492063 -0.0476191 0.3492063), wk = 0.0029240 k( 268) = ( 0.3531746 -0.0595238 0.3531746), wk = 0.0029240 k( 269) = ( 0.3571429 -0.0714286 0.3571429), wk = 0.0029240 k( 270) = ( 0.3611111 -0.0833333 0.3611111), wk = 0.0029240 k( 271) = ( 0.3650794 -0.0952381 0.3650794), wk = 0.0029240 k( 272) = ( 0.3690476 -0.1071429 0.3690476), wk = 0.0029240 k( 273) = ( 0.3730159 -0.1190476 0.3730159), wk = 0.0029240 k( 274) = ( 0.3769841 -0.1309524 0.3769841), wk = 0.0029240 k( 275) = ( 0.3809524 -0.1428571 0.3809524), wk = 0.0029240 k( 276) = ( 0.3849206 -0.1547619 0.3849206), wk = 0.0029240 k( 277) = ( 0.3888889 -0.1666667 0.3888889), wk = 0.0029240 k( 278) = ( 0.3928571 -0.1785714 0.3928571), wk = 0.0029240 k( 279) = ( 0.3968254 -0.1904762 0.3968254), wk = 0.0029240 k( 280) = ( 0.4007937 -0.2023810 0.4007936), wk = 0.0029240 k( 281) = ( 0.4047619 -0.2142857 0.4047619), wk = 0.0029240 k( 282) = ( 0.4087302 -0.2261905 0.4087302), wk = 0.0029240 k( 283) = ( 0.4126984 -0.2380952 0.4126984), wk = 0.0029240 k( 284) = ( 0.4166667 -0.2500000 0.4166667), wk = 0.0029240 k( 285) = ( 0.4206349 -0.2619048 0.4206349), wk = 0.0029240 k( 286) = ( 0.4246032 -0.2738095 0.4246032), wk = 0.0029240 k( 287) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0029240 k( 288) = ( 0.4325397 -0.2976190 0.4325397), wk = 0.0029240 k( 289) = ( 0.4365079 -0.3095238 0.4365079), wk = 0.0029240 k( 290) = ( 0.4404762 -0.3214286 0.4404762), wk = 0.0029240 k( 291) = ( 0.4444444 -0.3333333 0.4444444), wk = 0.0029240 k( 292) = ( 0.4484127 -0.3452381 0.4484127), wk = 0.0029240 k( 293) = ( 0.4523810 -0.3571429 0.4523809), wk = 0.0029240 k( 294) = ( 0.4563492 -0.3690476 0.4563492), wk = 0.0029240 k( 295) = ( 0.4603175 -0.3809524 0.4603175), wk = 0.0029240 k( 296) = ( 0.4642857 -0.3928571 0.4642857), wk = 0.0029240 k( 297) = ( 0.4682540 -0.4047619 0.4682540), wk = 0.0029240 k( 298) = ( 0.4722222 -0.4166667 0.4722222), wk = 0.0029240 k( 299) = ( 0.4761905 -0.4285714 0.4761905), wk = 0.0029240 k( 300) = ( 0.4801587 -0.4404762 0.4801587), wk = 0.0029240 k( 301) = ( 0.4841270 -0.4523810 0.4841270), wk = 0.0029240 k( 302) = ( 0.4880952 -0.4642857 0.4880952), wk = 0.0029240 k( 303) = ( 0.4920635 -0.4761905 0.4920635), wk = 0.0029240 k( 304) = ( 0.4960317 -0.4880952 0.4960317), wk = 0.0029240 k( 305) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0029240 k( 306) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029240 k( 307) = ( 0.2430556 0.2430556 0.2569444), wk = 0.0029240 k( 308) = ( 0.2361111 0.2361111 0.2638889), wk = 0.0029240 k( 309) = ( 0.2291667 0.2291667 0.2708333), wk = 0.0029240 k( 310) = ( 0.2222222 0.2222222 0.2777778), wk = 0.0029240 k( 311) = ( 0.2152778 0.2152778 0.2847222), wk = 0.0029240 k( 312) = ( 0.2083333 0.2083333 0.2916667), wk = 0.0029240 k( 313) = ( 0.2013889 0.2013889 0.2986111), wk = 0.0029240 k( 314) = ( 0.1944444 0.1944444 0.3055556), wk = 0.0029240 k( 315) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0029240 k( 316) = ( 0.1805556 0.1805556 0.3194444), wk = 0.0029240 k( 317) = ( 0.1736111 0.1736111 0.3263889), wk = 0.0029240 k( 318) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0029240 k( 319) = ( 0.1597222 0.1597222 0.3402778), wk = 0.0029240 k( 320) = ( 0.1527778 0.1527778 0.3472222), wk = 0.0029240 k( 321) = ( 0.1458333 0.1458333 0.3541667), wk = 0.0029240 k( 322) = ( 0.1388889 0.1388889 0.3611111), wk = 0.0029240 k( 323) = ( 0.1319444 0.1319444 0.3680556), wk = 0.0029240 k( 324) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0029240 k( 325) = ( 0.1180556 0.1180556 0.3819444), wk = 0.0029240 k( 326) = ( 0.1111111 0.1111111 0.3888889), wk = 0.0029240 k( 327) = ( 0.1041667 0.1041667 0.3958333), wk = 0.0029240 k( 328) = ( 0.0972222 0.0972222 0.4027778), wk = 0.0029240 k( 329) = ( 0.0902778 0.0902778 0.4097222), wk = 0.0029240 k( 330) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0029240 k( 331) = ( 0.0763889 0.0763889 0.4236111), wk = 0.0029240 k( 332) = ( 0.0694444 0.0694444 0.4305556), wk = 0.0029240 k( 333) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0029240 k( 334) = ( 0.0555556 0.0555556 0.4444444), wk = 0.0029240 k( 335) = ( 0.0486111 0.0486111 0.4513889), wk = 0.0029240 k( 336) = ( 0.0416667 0.0416667 0.4583333), wk = 0.0029240 k( 337) = ( 0.0347222 0.0347222 0.4652778), wk = 0.0029240 k( 338) = ( 0.0277778 0.0277778 0.4722222), wk = 0.0029240 k( 339) = ( 0.0208333 0.0208333 0.4791667), wk = 0.0029240 k( 340) = ( 0.0138889 0.0138889 0.4861111), wk = 0.0029240 k( 341) = ( 0.0069444 0.0069444 0.4930556), wk = 0.0029240 k( 342) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029240 Dense grid: 21769 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 11993 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 80, 18) NL pseudopotentials 0.02 Mb ( 40, 34) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 606) G-vector shells 0.00 Mb ( 141) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 80, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 34, 2, 18) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./Ca.save/charge-density.dat Starting wfc are 16 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.7 secs Computing kpt #: 2 total cpu time spent up to now is 1.8 secs Computing kpt #: 3 total cpu time spent up to now is 1.9 secs Computing kpt #: 4 total cpu time spent up to now is 2.0 secs Computing kpt #: 5 total cpu time spent up to now is 2.1 secs Computing kpt #: 6 total cpu time spent up to now is 2.2 secs Computing kpt #: 7 total cpu time spent up to now is 2.2 secs Computing kpt #: 8 total cpu time spent up to now is 2.3 secs Computing kpt #: 9 total cpu time spent up to now is 2.4 secs Computing kpt #: 10 total cpu time spent up to now is 2.5 secs Computing kpt #: 11 total cpu time spent up to now is 2.6 secs Computing kpt #: 12 total cpu time spent up to now is 2.7 secs Computing kpt #: 13 total cpu time spent up to now is 2.8 secs Computing kpt #: 14 total cpu time spent up to now is 2.9 secs Computing kpt #: 15 total cpu time spent up to now is 3.0 secs Computing kpt #: 16 total cpu time spent up to now is 3.1 secs Computing kpt #: 17 total cpu time spent up to now is 3.2 secs Computing kpt #: 18 total cpu time spent up to now is 3.3 secs Computing kpt #: 19 total cpu time spent up to now is 3.3 secs Computing kpt #: 20 total cpu time spent up to now is 3.4 secs Computing kpt #: 21 total cpu time spent up to now is 3.5 secs Computing kpt #: 22 total cpu time spent up to now is 3.6 secs Computing kpt #: 23 total cpu time spent up to now is 3.7 secs Computing kpt #: 24 total cpu time spent up to now is 3.8 secs Computing kpt #: 25 total cpu time spent up to now is 3.9 secs Computing kpt #: 26 total cpu time spent up to now is 4.0 secs Computing kpt #: 27 total cpu time spent up to now is 4.1 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 4.6 secs Computing kpt #: 33 total cpu time spent up to now is 4.7 secs Computing kpt #: 34 total cpu time spent up to now is 4.8 secs Computing kpt #: 35 total cpu time spent up to now is 4.9 secs Computing kpt #: 36 total cpu time spent up to now is 5.0 secs Computing kpt #: 37 total cpu time spent up to now is 5.1 secs Computing kpt #: 38 total cpu time spent up to now is 5.2 secs Computing kpt #: 39 total cpu time spent up to now is 5.3 secs Computing kpt #: 40 total cpu time spent up to now is 5.5 secs Computing kpt #: 41 total cpu time spent up to now is 5.6 secs Computing kpt #: 42 total cpu time spent up to now is 5.7 secs Computing kpt #: 43 total cpu time spent up to now is 5.9 secs Computing kpt #: 44 total cpu time spent up to now is 5.9 secs Computing kpt #: 45 total cpu time spent up to now is 6.0 secs Computing kpt #: 46 total cpu time spent up to now is 6.1 secs Computing kpt #: 47 total cpu time spent up to now is 6.3 secs Computing kpt #: 48 total cpu time spent up to now is 6.4 secs Computing kpt #: 49 total cpu time spent up to now is 6.5 secs Computing kpt #: 50 total cpu time spent up to now is 6.6 secs Computing kpt #: 51 total cpu time spent up to now is 6.7 secs Computing kpt #: 52 total cpu time spent up to now is 6.8 secs Computing kpt #: 53 total cpu time spent up to now is 6.9 secs Computing kpt #: 54 total cpu time spent up to now is 6.9 secs Computing kpt #: 55 total cpu time spent up to now is 7.0 secs Computing kpt #: 56 total cpu time spent up to now is 7.1 secs Computing kpt #: 57 total cpu time spent up to now is 7.2 secs Computing kpt #: 58 total cpu time spent up to now is 7.3 secs Computing kpt #: 59 total cpu time spent up to now is 7.4 secs Computing kpt #: 60 total cpu time spent up to now is 7.5 secs Computing kpt #: 61 total cpu time spent up to now is 7.6 secs Computing kpt #: 62 total cpu time spent up to now is 7.7 secs Computing kpt #: 63 total cpu time spent up to now is 7.8 secs Computing kpt #: 64 total cpu time spent up to now is 7.9 secs Computing kpt #: 65 total cpu time spent up to now is 8.0 secs Computing kpt #: 66 total cpu time spent up to now is 8.1 secs Computing kpt #: 67 total cpu time spent up to now is 8.2 secs Computing kpt #: 68 total cpu time spent up to now is 8.3 secs Computing kpt #: 69 total cpu time spent up to now is 8.4 secs Computing kpt #: 70 total cpu time spent up to now is 8.5 secs Computing kpt #: 71 total cpu time spent up to now is 8.7 secs Computing kpt #: 72 total cpu time spent up to now is 8.8 secs Computing kpt #: 73 total cpu time spent up to now is 8.9 secs Computing kpt #: 74 total cpu time spent up to now is 9.0 secs Computing kpt #: 75 total cpu time spent up to now is 9.1 secs Computing kpt #: 76 total cpu time spent up to now is 9.2 secs Computing kpt #: 77 total cpu time spent up to now is 9.4 secs Computing kpt #: 78 total cpu time spent up to now is 9.5 secs Computing kpt #: 79 total cpu time spent up to now is 9.6 secs Computing kpt #: 80 total cpu time spent up to now is 9.7 secs Computing kpt #: 81 total cpu time spent up to now is 9.8 secs Computing kpt #: 82 total cpu time spent up to now is 9.9 secs Computing kpt #: 83 total cpu time spent up to now is 10.0 secs Computing kpt #: 84 total cpu time spent up to now is 10.1 secs Computing kpt #: 85 total cpu time spent up to now is 10.2 secs Computing kpt #: 86 total cpu time spent up to now is 10.3 secs Computing kpt #: 87 total cpu time spent up to now is 10.4 secs Computing kpt #: 88 total cpu time spent up to now is 10.5 secs Computing kpt #: 89 total cpu time spent up to now is 10.6 secs Computing kpt #: 90 total cpu time spent up to now is 10.7 secs Computing kpt #: 91 total cpu time spent up to now is 10.8 secs Computing kpt #: 92 total cpu time spent up to now is 10.9 secs Computing kpt #: 93 total cpu time spent up to now is 11.1 secs Computing kpt #: 94 total cpu time spent up to now is 11.2 secs Computing kpt #: 95 total cpu time spent up to now is 11.3 secs Computing kpt #: 96 total cpu time spent up to now is 11.4 secs Computing kpt #: 97 total cpu time spent up to now is 11.5 secs Computing kpt #: 98 total cpu time spent up to now is 11.6 secs Computing kpt #: 99 total cpu time spent up to now is 11.6 secs Computing kpt #: 100 total cpu time spent up to now is 11.7 secs Computing kpt #: 101 total cpu time spent up to now is 11.8 secs Computing kpt #: 102 total cpu time spent up to now is 11.9 secs Computing kpt #: 103 total cpu time spent up to now is 12.0 secs Computing kpt #: 104 total cpu time spent up to now is 12.1 secs Computing kpt #: 105 total cpu time spent up to now is 12.2 secs Computing kpt #: 106 total cpu time spent up to now is 12.3 secs Computing kpt #: 107 total cpu time spent up to now is 12.4 secs Computing kpt #: 108 total cpu time spent up to now is 12.5 secs Computing kpt #: 109 total cpu time spent up to now is 12.6 secs Computing kpt #: 110 total cpu time spent up to now is 12.7 secs Computing kpt #: 111 total cpu time spent up to now is 12.8 secs Computing kpt #: 112 total cpu time spent up to now is 12.9 secs Computing kpt #: 113 total cpu time spent up to now is 13.0 secs Computing kpt #: 114 total cpu time spent up to now is 13.1 secs Computing kpt #: 115 total cpu time spent up to now is 13.2 secs Computing kpt #: 116 total cpu time spent up to now is 13.3 secs Computing kpt #: 117 total cpu time spent up to now is 13.4 secs Computing kpt #: 118 total cpu time spent up to now is 13.5 secs Computing kpt #: 119 total cpu time spent up to now is 13.6 secs Computing kpt #: 120 total cpu time spent up to now is 13.7 secs Computing kpt #: 121 total cpu time spent up to now is 13.8 secs Computing kpt #: 122 total cpu time spent up to now is 13.9 secs Computing kpt #: 123 total cpu time spent up to now is 14.0 secs Computing kpt #: 124 total cpu time spent up to now is 14.1 secs Computing kpt #: 125 total cpu time spent up to now is 14.2 secs Computing kpt #: 126 total cpu time spent up to now is 14.4 secs Computing kpt #: 127 total cpu time spent up to now is 14.5 secs Computing kpt #: 128 total cpu time spent up to now is 14.6 secs Computing kpt #: 129 total cpu time spent up to now is 14.7 secs Computing kpt #: 130 total cpu time spent up to now is 14.8 secs Computing kpt #: 131 total cpu time spent up to now is 14.9 secs Computing kpt #: 132 total cpu time spent up to now is 15.0 secs Computing kpt #: 133 total cpu time spent up to now is 15.1 secs Computing kpt #: 134 total cpu time spent up to now is 15.2 secs Computing kpt #: 135 total cpu time spent up to now is 15.4 secs Computing kpt #: 136 total cpu time spent up to now is 15.5 secs Computing kpt #: 137 total cpu time spent up to now is 15.6 secs Computing kpt #: 138 total cpu time spent up to now is 15.7 secs Computing kpt #: 139 total cpu time spent up to now is 15.8 secs Computing kpt #: 140 total cpu time spent up to now is 15.9 secs Computing kpt #: 141 total cpu time spent up to now is 16.0 secs Computing kpt #: 142 total cpu time spent up to now is 16.2 secs Computing kpt #: 143 total cpu time spent up to now is 16.3 secs Computing kpt #: 144 total cpu time spent up to now is 16.4 secs Computing kpt #: 145 total cpu time spent up to now is 16.5 secs Computing kpt #: 146 total cpu time spent up to now is 16.7 secs Computing kpt #: 147 total cpu time spent up to now is 16.8 secs Computing kpt #: 148 total cpu time spent up to now is 16.9 secs Computing kpt #: 149 total cpu time spent up to now is 17.0 secs Computing kpt #: 150 total cpu time spent up to now is 17.1 secs Computing kpt #: 151 total cpu time spent up to now is 17.2 secs Computing kpt #: 152 total cpu time spent up to now is 17.3 secs Computing kpt #: 153 total cpu time spent up to now is 17.4 secs Computing kpt #: 154 total cpu time spent up to now is 17.5 secs Computing kpt #: 155 total cpu time spent up to now is 17.6 secs Computing kpt #: 156 total cpu time spent up to now is 17.7 secs Computing kpt #: 157 total cpu time spent up to now is 17.9 secs Computing kpt #: 158 total cpu time spent up to now is 18.0 secs Computing kpt #: 159 total cpu time spent up to now is 18.1 secs Computing kpt #: 160 total cpu time spent up to now is 18.2 secs Computing kpt #: 161 total cpu time spent up to now is 18.3 secs Computing kpt #: 162 total cpu time spent up to now is 18.5 secs Computing kpt #: 163 total cpu time spent up to now is 18.6 secs Computing kpt #: 164 total cpu time spent up to now is 18.7 secs Computing kpt #: 165 total cpu time spent up to now is 18.9 secs Computing kpt #: 166 total cpu time spent up to now is 19.0 secs Computing kpt #: 167 total cpu time spent up to now is 19.1 secs Computing kpt #: 168 total cpu time spent up to now is 19.2 secs Computing kpt #: 169 total cpu time spent up to now is 19.4 secs Computing kpt #: 170 total cpu time spent up to now is 19.5 secs Computing kpt #: 171 total cpu time spent up to now is 19.7 secs Computing kpt #: 172 total cpu time spent up to now is 19.8 secs Computing kpt #: 173 total cpu time spent up to now is 19.9 secs Computing kpt #: 174 total cpu time spent up to now is 20.0 secs Computing kpt #: 175 total cpu time spent up to now is 20.1 secs Computing kpt #: 176 total cpu time spent up to now is 20.2 secs Computing kpt #: 177 total cpu time spent up to now is 20.3 secs Computing kpt #: 178 total cpu time spent up to now is 20.4 secs Computing kpt #: 179 total cpu time spent up to now is 20.5 secs Computing kpt #: 180 total cpu time spent up to now is 20.6 secs Computing kpt #: 181 total cpu time spent up to now is 20.7 secs Computing kpt #: 182 total cpu time spent up to now is 20.7 secs Computing kpt #: 183 total cpu time spent up to now is 20.8 secs Computing kpt #: 184 total cpu time spent up to now is 20.9 secs Computing kpt #: 185 total cpu time spent up to now is 21.0 secs Computing kpt #: 186 total cpu time spent up to now is 21.1 secs Computing kpt #: 187 total cpu time spent up to now is 21.1 secs Computing kpt #: 188 total cpu time spent up to now is 21.2 secs Computing kpt #: 189 total cpu time spent up to now is 21.4 secs Computing kpt #: 190 total cpu time spent up to now is 21.5 secs Computing kpt #: 191 total cpu time spent up to now is 21.5 secs Computing kpt #: 192 total cpu time spent up to now is 21.6 secs Computing kpt #: 193 total cpu time spent up to now is 21.7 secs Computing kpt #: 194 total cpu time spent up to now is 21.8 secs Computing kpt #: 195 total cpu time spent up to now is 21.9 secs Computing kpt #: 196 total cpu time spent up to now is 22.0 secs Computing kpt #: 197 total cpu time spent up to now is 22.1 secs Computing kpt #: 198 total cpu time spent up to now is 22.2 secs Computing kpt #: 199 total cpu time spent up to now is 22.3 secs Computing kpt #: 200 total cpu time spent up to now is 22.3 secs Computing kpt #: 201 total cpu time spent up to now is 22.4 secs Computing kpt #: 202 total cpu time spent up to now is 22.5 secs Computing kpt #: 203 total cpu time spent up to now is 22.7 secs Computing kpt #: 204 total cpu time spent up to now is 22.8 secs Computing kpt #: 205 total cpu time spent up to now is 22.9 secs Computing kpt #: 206 total cpu time spent up to now is 23.0 secs Computing kpt #: 207 total cpu time spent up to now is 23.1 secs Computing kpt #: 208 total cpu time spent up to now is 23.2 secs Computing kpt #: 209 total cpu time spent up to now is 23.3 secs Computing kpt #: 210 total cpu time spent up to now is 23.4 secs Computing kpt #: 211 total cpu time spent up to now is 23.5 secs Computing kpt #: 212 total cpu time spent up to now is 23.6 secs Computing kpt #: 213 total cpu time spent up to now is 23.7 secs Computing kpt #: 214 total cpu time spent up to now is 23.9 secs Computing kpt #: 215 total cpu time spent up to now is 24.0 secs Computing kpt #: 216 total cpu time spent up to now is 24.1 secs Computing kpt #: 217 total cpu time spent up to now is 24.2 secs Computing kpt #: 218 total cpu time spent up to now is 24.4 secs Computing kpt #: 219 total cpu time spent up to now is 24.5 secs Computing kpt #: 220 total cpu time spent up to now is 24.6 secs Computing kpt #: 221 total cpu time spent up to now is 24.7 secs Computing kpt #: 222 total cpu time spent up to now is 24.8 secs Computing kpt #: 223 total cpu time spent up to now is 25.0 secs Computing kpt #: 224 total cpu time spent up to now is 25.1 secs Computing kpt #: 225 total cpu time spent up to now is 25.2 secs Computing kpt #: 226 total cpu time spent up to now is 25.3 secs Computing kpt #: 227 total cpu time spent up to now is 25.5 secs Computing kpt #: 228 total cpu time spent up to now is 25.6 secs Computing kpt #: 229 total cpu time spent up to now is 25.7 secs Computing kpt #: 230 total cpu time spent up to now is 25.8 secs Computing kpt #: 231 total cpu time spent up to now is 26.0 secs Computing kpt #: 232 total cpu time spent up to now is 26.1 secs Computing kpt #: 233 total cpu time spent up to now is 26.2 secs Computing kpt #: 234 total cpu time spent up to now is 26.3 secs Computing kpt #: 235 total cpu time spent up to now is 26.5 secs Computing kpt #: 236 total cpu time spent up to now is 26.6 secs Computing kpt #: 237 total cpu time spent up to now is 26.7 secs Computing kpt #: 238 total cpu time spent up to now is 26.8 secs Computing kpt #: 239 total cpu time spent up to now is 26.9 secs Computing kpt #: 240 total cpu time spent up to now is 27.0 secs Computing kpt #: 241 total cpu time spent up to now is 27.1 secs Computing kpt #: 242 total cpu time spent up to now is 27.2 secs Computing kpt #: 243 total cpu time spent up to now is 27.3 secs Computing kpt #: 244 total cpu time spent up to now is 27.4 secs Computing kpt #: 245 total cpu time spent up to now is 27.6 secs Computing kpt #: 246 total cpu time spent up to now is 27.7 secs Computing kpt #: 247 total cpu time spent up to now is 27.8 secs Computing kpt #: 248 total cpu time spent up to now is 27.9 secs Computing kpt #: 249 total cpu time spent up to now is 28.0 secs Computing kpt #: 250 total cpu time spent up to now is 28.1 secs Computing kpt #: 251 total cpu time spent up to now is 28.2 secs Computing kpt #: 252 total cpu time spent up to now is 28.3 secs Computing kpt #: 253 total cpu time spent up to now is 28.5 secs Computing kpt #: 254 total cpu time spent up to now is 28.6 secs Computing kpt #: 255 total cpu time spent up to now is 28.7 secs Computing kpt #: 256 total cpu time spent up to now is 28.8 secs Computing kpt #: 257 total cpu time spent up to now is 28.9 secs Computing kpt #: 258 total cpu time spent up to now is 29.0 secs Computing kpt #: 259 total cpu time spent up to now is 29.1 secs Computing kpt #: 260 total cpu time spent up to now is 29.3 secs Computing kpt #: 261 total cpu time spent up to now is 29.4 secs Computing kpt #: 262 total cpu time spent up to now is 29.5 secs Computing kpt #: 263 total cpu time spent up to now is 29.6 secs Computing kpt #: 264 total cpu time spent up to now is 29.7 secs Computing kpt #: 265 total cpu time spent up to now is 29.9 secs Computing kpt #: 266 total cpu time spent up to now is 30.0 secs Computing kpt #: 267 total cpu time spent up to now is 30.1 secs Computing kpt #: 268 total cpu time spent up to now is 30.2 secs Computing kpt #: 269 total cpu time spent up to now is 30.4 secs Computing kpt #: 270 total cpu time spent up to now is 30.5 secs Computing kpt #: 271 total cpu time spent up to now is 30.6 secs Computing kpt #: 272 total cpu time spent up to now is 30.7 secs Computing kpt #: 273 total cpu time spent up to now is 30.8 secs Computing kpt #: 274 total cpu time spent up to now is 30.9 secs Computing kpt #: 275 total cpu time spent up to now is 31.0 secs Computing kpt #: 276 total cpu time spent up to now is 31.1 secs Computing kpt #: 277 total cpu time spent up to now is 31.2 secs Computing kpt #: 278 total cpu time spent up to now is 31.4 secs Computing kpt #: 279 total cpu time spent up to now is 31.5 secs Computing kpt #: 280 total cpu time spent up to now is 31.6 secs Computing kpt #: 281 total cpu time spent up to now is 31.7 secs Computing kpt #: 282 total cpu time spent up to now is 31.8 secs Computing kpt #: 283 total cpu time spent up to now is 31.9 secs Computing kpt #: 284 total cpu time spent up to now is 32.0 secs Computing kpt #: 285 total cpu time spent up to now is 32.1 secs Computing kpt #: 286 total cpu time spent up to now is 32.2 secs Computing kpt #: 287 total cpu time spent up to now is 32.3 secs Computing kpt #: 288 total cpu time spent up to now is 32.4 secs Computing kpt #: 289 total cpu time spent up to now is 32.5 secs Computing kpt #: 290 total cpu time spent up to now is 32.6 secs Computing kpt #: 291 total cpu time spent up to now is 32.7 secs Computing kpt #: 292 total cpu time spent up to now is 32.8 secs Computing kpt #: 293 total cpu time spent up to now is 32.9 secs Computing kpt #: 294 total cpu time spent up to now is 33.0 secs Computing kpt #: 295 total cpu time spent up to now is 33.1 secs Computing kpt #: 296 total cpu time spent up to now is 33.3 secs Computing kpt #: 297 total cpu time spent up to now is 33.4 secs Computing kpt #: 298 total cpu time spent up to now is 33.5 secs Computing kpt #: 299 total cpu time spent up to now is 33.6 secs Computing kpt #: 300 total cpu time spent up to now is 33.7 secs Computing kpt #: 301 total cpu time spent up to now is 33.8 secs Computing kpt #: 302 total cpu time spent up to now is 34.0 secs Computing kpt #: 303 total cpu time spent up to now is 34.1 secs Computing kpt #: 304 total cpu time spent up to now is 34.3 secs Computing kpt #: 305 total cpu time spent up to now is 34.3 secs Computing kpt #: 306 total cpu time spent up to now is 34.4 secs Computing kpt #: 307 total cpu time spent up to now is 34.6 secs Computing kpt #: 308 total cpu time spent up to now is 34.7 secs Computing kpt #: 309 total cpu time spent up to now is 34.8 secs Computing kpt #: 310 total cpu time spent up to now is 35.0 secs Computing kpt #: 311 total cpu time spent up to now is 35.1 secs Computing kpt #: 312 total cpu time spent up to now is 35.2 secs Computing kpt #: 313 total cpu time spent up to now is 35.4 secs Computing kpt #: 314 total cpu time spent up to now is 35.5 secs Computing kpt #: 315 total cpu time spent up to now is 35.6 secs Computing kpt #: 316 total cpu time spent up to now is 35.8 secs Computing kpt #: 317 total cpu time spent up to now is 35.9 secs Computing kpt #: 318 total cpu time spent up to now is 36.0 secs Computing kpt #: 319 total cpu time spent up to now is 36.2 secs Computing kpt #: 320 total cpu time spent up to now is 36.3 secs Computing kpt #: 321 total cpu time spent up to now is 36.4 secs Computing kpt #: 322 total cpu time spent up to now is 36.5 secs Computing kpt #: 323 total cpu time spent up to now is 36.7 secs Computing kpt #: 324 total cpu time spent up to now is 36.8 secs Computing kpt #: 325 total cpu time spent up to now is 36.9 secs Computing kpt #: 326 total cpu time spent up to now is 37.1 secs Computing kpt #: 327 total cpu time spent up to now is 37.2 secs Computing kpt #: 328 total cpu time spent up to now is 37.3 secs Computing kpt #: 329 total cpu time spent up to now is 37.4 secs Computing kpt #: 330 total cpu time spent up to now is 37.6 secs Computing kpt #: 331 total cpu time spent up to now is 37.7 secs Computing kpt #: 332 total cpu time spent up to now is 37.8 secs Computing kpt #: 333 total cpu time spent up to now is 37.9 secs Computing kpt #: 334 total cpu time spent up to now is 38.1 secs Computing kpt #: 335 total cpu time spent up to now is 38.2 secs Computing kpt #: 336 total cpu time spent up to now is 38.4 secs Computing kpt #: 337 total cpu time spent up to now is 38.5 secs Computing kpt #: 338 total cpu time spent up to now is 38.6 secs Computing kpt #: 339 total cpu time spent up to now is 38.8 secs Computing kpt #: 340 total cpu time spent up to now is 38.9 secs Computing kpt #: 341 total cpu time spent up to now is 39.0 secs Computing kpt #: 342 total cpu time spent up to now is 39.1 secs ethr = 1.00E-07, avg # of iterations = 25.3 total cpu time spent up to now is 39.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1481 PWs) bands (ev): -36.9652 -36.9652 -18.1324 -18.1324 -17.7501 -17.7501 -17.7501 -17.7501 1.0184 1.0184 7.3915 7.3915 7.3915 7.3915 7.4016 7.4016 8.4551 8.4551 k = 0.0069-0.0049 0.0085 ( 1485 PWs) bands (ev): -36.9652 -36.9652 -18.1325 -18.1325 -17.7502 -17.7502 -17.7502 -17.7502 1.0201 1.0201 7.3909 7.3909 7.3918 7.3918 7.4014 7.4014 8.4528 8.4528 k = 0.0139-0.0098 0.0170 ( 1489 PWs) bands (ev): -36.9652 -36.9652 -18.1327 -18.1327 -17.7505 -17.7505 -17.7503 -17.7503 1.0254 1.0254 7.3892 7.3892 7.3921 7.3921 7.4017 7.4017 8.4459 8.4459 k = 0.0208-0.0147 0.0255 ( 1489 PWs) bands (ev): -36.9651 -36.9651 -18.1330 -18.1330 -17.7509 -17.7509 -17.7506 -17.7506 1.0342 1.0342 7.3864 7.3864 7.3910 7.3910 7.4038 7.4038 8.4346 8.4346 k = 0.0278-0.0196 0.0340 ( 1489 PWs) bands (ev): -36.9650 -36.9650 -18.1334 -18.1334 -17.7514 -17.7514 -17.7509 -17.7509 1.0465 1.0465 7.3825 7.3825 7.3881 7.3881 7.4082 7.4082 8.4189 8.4189 k = 0.0347-0.0246 0.0425 ( 1489 PWs) bands (ev): -36.9649 -36.9649 -18.1339 -18.1339 -17.7521 -17.7521 -17.7513 -17.7513 1.0623 1.0623 7.3776 7.3776 7.3836 7.3836 7.4146 7.4146 8.3988 8.3988 k = 0.0417-0.0295 0.0510 ( 1489 PWs) bands (ev): -36.9647 -36.9647 -18.1345 -18.1345 -17.7529 -17.7529 -17.7518 -17.7518 1.0815 1.0815 7.3717 7.3717 7.3780 7.3780 7.4227 7.4227 8.3744 8.3744 k = 0.0486-0.0344 0.0595 ( 1489 PWs) bands (ev): -36.9646 -36.9646 -18.1353 -18.1353 -17.7539 -17.7539 -17.7524 -17.7524 1.1042 1.1042 7.3649 7.3649 7.3714 7.3714 7.4323 7.4323 8.3458 8.3459 k = 0.0556-0.0393 0.0680 ( 1489 PWs) bands (ev): -36.9643 -36.9643 -18.1362 -18.1362 -17.7551 -17.7551 -17.7531 -17.7531 1.1304 1.1304 7.3573 7.3573 7.3639 7.3639 7.4435 7.4435 8.3133 8.3133 k = 0.0625-0.0442 0.0765 ( 1493 PWs) bands (ev): -36.9641 -36.9641 -18.1372 -18.1372 -17.7564 -17.7564 -17.7539 -17.7539 1.1600 1.1600 7.3490 7.3490 7.3556 7.3556 7.4562 7.4562 8.2768 8.2768 k = 0.0694-0.0491 0.0851 ( 1489 PWs) bands (ev): -36.9638 -36.9638 -18.1382 -18.1382 -17.7577 -17.7577 -17.7547 -17.7547 1.1929 1.1929 7.3401 7.3401 7.3468 7.3468 7.4704 7.4704 8.2366 8.2366 k = 0.0764-0.0540 0.0936 ( 1489 PWs) bands (ev): -36.9636 -36.9636 -18.1394 -18.1394 -17.7593 -17.7593 -17.7557 -17.7557 1.2293 1.2293 7.3306 7.3306 7.3374 7.3374 7.4860 7.4860 8.1928 8.1928 k = 0.0833-0.0589 0.1021 ( 1489 PWs) bands (ev): -36.9632 -36.9632 -18.1406 -18.1406 -17.7609 -17.7609 -17.7567 -17.7567 1.2689 1.2689 7.3207 7.3207 7.3276 7.3276 7.5030 7.5030 8.1456 8.1456 k = 0.0903-0.0638 0.1106 ( 1481 PWs) bands (ev): -36.9629 -36.9629 -18.1420 -18.1420 -17.7626 -17.7626 -17.7578 -17.7578 1.3118 1.3118 7.3106 7.3106 7.3175 7.3175 7.5215 7.5215 8.0954 8.0954 k = 0.0972-0.0687 0.1191 ( 1481 PWs) bands (ev): -36.9625 -36.9625 -18.1434 -18.1434 -17.7645 -17.7645 -17.7590 -17.7590 1.3580 1.3580 7.3002 7.3002 7.3072 7.3072 7.5412 7.5412 8.0420 8.0420 k = 0.1042-0.0737 0.1276 ( 1481 PWs) bands (ev): -36.9622 -36.9622 -18.1450 -18.1450 -17.7664 -17.7664 -17.7603 -17.7603 1.4074 1.4074 7.2897 7.2897 7.2968 7.2968 7.5624 7.5624 7.9859 7.9860 k = 0.1111-0.0786 0.1361 ( 1481 PWs) bands (ev): -36.9618 -36.9618 -18.1466 -18.1466 -17.7685 -17.7685 -17.7616 -17.7616 1.4600 1.4600 7.2792 7.2792 7.2864 7.2864 7.5848 7.5849 7.9273 7.9273 k = 0.1181-0.0835 0.1446 ( 1481 PWs) bands (ev): -36.9613 -36.9613 -18.1483 -18.1483 -17.7706 -17.7706 -17.7630 -17.7630 1.5157 1.5157 7.2690 7.2690 7.2763 7.2763 7.6086 7.6086 7.8663 7.8663 k = 0.1250-0.0884 0.1531 ( 1481 PWs) bands (ev): -36.9609 -36.9609 -18.1501 -18.1501 -17.7728 -17.7728 -17.7645 -17.7645 1.5744 1.5744 7.2590 7.2590 7.2664 7.2664 7.6335 7.6335 7.8032 7.8032 k = 0.1319-0.0933 0.1616 ( 1481 PWs) bands (ev): -36.9604 -36.9604 -18.1519 -18.1519 -17.7751 -17.7751 -17.7661 -17.7661 1.6362 1.6362 7.2495 7.2495 7.2570 7.2570 7.6595 7.6595 7.7384 7.7384 k = 0.1389-0.0982 0.1701 ( 1489 PWs) bands (ev): -36.9600 -36.9600 -18.1539 -18.1539 -17.7775 -17.7775 -17.7678 -17.7678 1.7009 1.7009 7.2404 7.2404 7.2480 7.2480 7.6688 7.6688 7.6898 7.6898 k = 0.1458-0.1031 0.1786 ( 1489 PWs) bands (ev): -36.9595 -36.9595 -18.1558 -18.1558 -17.7799 -17.7799 -17.7695 -17.7695 1.7685 1.7685 7.2320 7.2320 7.2397 7.2397 7.6024 7.6024 7.7165 7.7165 k = 0.1528-0.1080 0.1871 ( 1489 PWs) bands (ev): -36.9590 -36.9590 -18.1578 -18.1578 -17.7823 -17.7823 -17.7713 -17.7713 1.8388 1.8388 7.2243 7.2243 7.2322 7.2322 7.5329 7.5329 7.7461 7.7461 k = 0.1597-0.1129 0.1956 ( 1481 PWs) bands (ev): -36.9584 -36.9584 -18.1598 -18.1598 -17.7847 -17.7847 -17.7731 -17.7731 1.9120 1.9120 7.2177 7.2177 7.2257 7.2257 7.4623 7.4623 7.7769 7.7769 k = 0.1667-0.1179 0.2041 ( 1481 PWs) bands (ev): -36.9579 -36.9579 -18.1619 -18.1619 -17.7872 -17.7872 -17.7749 -17.7749 1.9877 1.9877 7.2119 7.2119 7.2200 7.2200 7.3907 7.3907 7.8087 7.8087 k = 0.1736-0.1228 0.2126 ( 1481 PWs) bands (ev): -36.9574 -36.9574 -18.1641 -18.1641 -17.7897 -17.7897 -17.7769 -17.7769 2.0661 2.0661 7.2071 7.2071 7.2154 7.2154 7.3184 7.3184 7.8416 7.8416 k = 0.1806-0.1277 0.2211 ( 1481 PWs) bands (ev): -36.9568 -36.9568 -18.1662 -18.1662 -17.7922 -17.7922 -17.7789 -17.7789 2.1469 2.1469 7.2036 7.2036 7.2117 7.2117 7.2459 7.2459 7.8754 7.8754 k = 0.1875-0.1326 0.2296 ( 1481 PWs) bands (ev): -36.9562 -36.9562 -18.1684 -18.1684 -17.7948 -17.7948 -17.7809 -17.7809 2.2302 2.2302 7.1718 7.1718 7.2013 7.2013 7.2104 7.2104 7.9101 7.9101 k = 0.1944-0.1375 0.2381 ( 1489 PWs) bands (ev): -36.9557 -36.9557 -18.1707 -18.1707 -17.7974 -17.7974 -17.7830 -17.7830 2.3157 2.3157 7.0985 7.0985 7.2002 7.2002 7.2093 7.2093 7.9456 7.9456 k = 0.2014-0.1424 0.2467 ( 1489 PWs) bands (ev): -36.9551 -36.9551 -18.1729 -18.1729 -17.7999 -17.7999 -17.7851 -17.7851 2.4034 2.4034 7.0251 7.0251 7.2007 7.2007 7.2099 7.2099 7.9819 7.9819 k = 0.2083-0.1473 0.2552 ( 1469 PWs) bands (ev): -36.9545 -36.9545 -18.1750 -18.1750 -17.8022 -17.8022 -17.7872 -17.7872 2.4932 2.4932 6.9517 6.9517 7.2028 7.2028 7.2122 7.2122 8.0192 8.0192 k = 0.2153-0.1522 0.2637 ( 1469 PWs) bands (ev): -36.9539 -36.9539 -18.1772 -18.1772 -17.8047 -17.8047 -17.7894 -17.7894 2.5849 2.5849 6.8787 6.8787 7.2063 7.2063 7.2159 7.2159 8.0570 8.0570 k = 0.2222-0.1571 0.2722 ( 1469 PWs) bands (ev): -36.9533 -36.9533 -18.1794 -18.1794 -17.8072 -17.8072 -17.7916 -17.7916 2.6785 2.6785 6.8060 6.8060 7.2114 7.2114 7.2213 7.2213 8.0954 8.0954 k = 0.2292-0.1620 0.2807 ( 1477 PWs) bands (ev): -36.9527 -36.9527 -18.1817 -18.1817 -17.8097 -17.8097 -17.7938 -17.7938 2.7736 2.7736 6.7337 6.7337 7.2182 7.2182 7.2283 7.2283 8.1343 8.1343 k = 0.2361-0.1670 0.2892 ( 1477 PWs) bands (ev): -36.9522 -36.9522 -18.1839 -18.1839 -17.8121 -17.8121 -17.7961 -17.7961 2.8703 2.8703 6.6622 6.6622 7.2268 7.2268 7.2372 7.2372 8.1738 8.1738 k = 0.2431-0.1719 0.2977 ( 1473 PWs) bands (ev): -36.9516 -36.9516 -18.1861 -18.1861 -17.8144 -17.8144 -17.7983 -17.7983 2.9684 2.9684 6.5915 6.5915 7.2373 7.2373 7.2479 7.2479 8.2136 8.2136 k = 0.2500-0.1768 0.3062 ( 1473 PWs) bands (ev): -36.9510 -36.9510 -18.1882 -18.1882 -17.8167 -17.8167 -17.8006 -17.8006 3.0676 3.0676 6.5216 6.5216 7.2496 7.2496 7.2605 7.2605 8.2538 8.2538 k = 0.2569-0.1817 0.3147 ( 1473 PWs) bands (ev): -36.9504 -36.9504 -18.1904 -18.1904 -17.8189 -17.8189 -17.8029 -17.8029 3.1677 3.1677 6.4527 6.4527 7.2638 7.2638 7.2751 7.2751 8.2943 8.2943 k = 0.2639-0.1866 0.3232 ( 1473 PWs) bands (ev): -36.9498 -36.9498 -18.1925 -18.1925 -17.8211 -17.8211 -17.8052 -17.8052 3.2685 3.2685 6.3849 6.3849 7.2800 7.2800 7.2916 7.2916 8.3350 8.3351 k = 0.2708-0.1915 0.3317 ( 1485 PWs) bands (ev): -36.9493 -36.9493 -18.1947 -18.1947 -17.8233 -17.8233 -17.8075 -17.8075 3.3699 3.3699 6.3182 6.3182 7.2981 7.2981 7.3100 7.3100 8.3758 8.3759 k = 0.2778-0.1964 0.3402 ( 1481 PWs) bands (ev): -36.9487 -36.9487 -18.1967 -18.1967 -17.8253 -17.8253 -17.8098 -17.8098 3.4715 3.4715 6.2529 6.2529 7.3184 7.3184 7.3306 7.3306 8.4167 8.4167 k = 0.2847-0.2013 0.3487 ( 1489 PWs) bands (ev): -36.9482 -36.9482 -18.1987 -18.1987 -17.8273 -17.8273 -17.8121 -17.8121 3.5730 3.5730 6.1888 6.1888 7.3407 7.3407 7.3532 7.3532 8.4575 8.4828 k = 0.2917-0.2062 0.3572 ( 1489 PWs) bands (ev): -36.9476 -36.9476 -18.2007 -18.2007 -17.8293 -17.8293 -17.8144 -17.8144 3.6742 3.6742 6.1261 6.1261 7.3652 7.3652 7.3780 7.3780 8.4471 8.4471 k = 0.2986-0.2111 0.3657 ( 1493 PWs) bands (ev): -36.9471 -36.9471 -18.2026 -18.2026 -17.8312 -17.8312 -17.8166 -17.8166 3.7746 3.7746 6.0650 6.0650 7.3917 7.3917 7.4049 7.4049 8.4119 8.4119 k = 0.3056-0.2161 0.3742 ( 1493 PWs) bands (ev): -36.9466 -36.9466 -18.2045 -18.2045 -17.8329 -17.8329 -17.8188 -17.8188 3.8741 3.8741 6.0055 6.0055 7.4205 7.4205 7.4340 7.4340 8.3780 8.3780 k = 0.3125-0.2210 0.3827 ( 1489 PWs) bands (ev): -36.9460 -36.9460 -18.2063 -18.2063 -17.8346 -17.8346 -17.8209 -17.8209 3.9721 3.9721 5.9475 5.9475 7.4514 7.4514 7.4654 7.4654 8.3460 8.3460 k = 0.3194-0.2259 0.3912 ( 1489 PWs) bands (ev): -36.9455 -36.9455 -18.2080 -18.2080 -17.8362 -17.8362 -17.8231 -17.8231 4.0682 4.0682 5.8913 5.8913 7.4845 7.4845 7.4989 7.4989 8.3167 8.3167 k = 0.3264-0.2308 0.3997 ( 1489 PWs) bands (ev): -36.9450 -36.9450 -18.2097 -18.2097 -17.8378 -17.8378 -17.8252 -17.8252 4.1621 4.1621 5.8367 5.8367 7.5198 7.5198 7.5346 7.5346 8.2907 8.2907 k = 0.3333-0.2357 0.4082 ( 1505 PWs) bands (ev): -36.9446 -36.9446 -18.2115 -18.2115 -17.8394 -17.8394 -17.8273 -17.8273 4.2532 4.2532 5.7840 5.7840 7.5572 7.5572 7.5724 7.5724 8.2688 8.2688 k = 0.3403-0.2406 0.4168 ( 1497 PWs) bands (ev): -36.9441 -36.9441 -18.2130 -18.2130 -17.8407 -17.8407 -17.8292 -17.8292 4.3411 4.3411 5.7331 5.7331 7.5970 7.5970 7.6126 7.6126 8.2516 8.2516 k = 0.3472-0.2455 0.4253 ( 1497 PWs) bands (ev): -36.9437 -36.9437 -18.2145 -18.2145 -17.8420 -17.8420 -17.8312 -17.8312 4.4254 4.4254 5.6841 5.6841 7.6390 7.6390 7.6551 7.6551 8.2397 8.2397 k = 0.3542-0.2504 0.4338 ( 1493 PWs) bands (ev): -36.9432 -36.9432 -18.2160 -18.2160 -17.8432 -17.8432 -17.8331 -17.8331 4.5057 4.5057 5.6370 5.6370 7.6833 7.6833 7.6998 7.6998 8.2338 8.2338 k = 0.3611-0.2553 0.4423 ( 1493 PWs) bands (ev): -36.9428 -36.9428 -18.2174 -18.2174 -17.8444 -17.8444 -17.8349 -17.8349 4.5814 4.5814 5.5918 5.5918 7.7297 7.7297 7.7467 7.7467 8.2342 8.2342 k = 0.3681-0.2603 0.4508 ( 1501 PWs) bands (ev): -36.9424 -36.9424 -18.2188 -18.2188 -17.8455 -17.8455 -17.8368 -17.8368 4.6523 4.6523 5.5486 5.5486 7.7784 7.7784 7.7959 7.7959 8.2413 8.2413 k = 0.3750-0.2652 0.4593 ( 1501 PWs) bands (ev): -36.9420 -36.9420 -18.2200 -18.2200 -17.8465 -17.8465 -17.8385 -17.8385 4.7180 4.7180 5.5075 5.5075 7.8293 7.8293 7.8473 7.8473 8.2555 8.2555 k = 0.3819-0.2701 0.4678 ( 1501 PWs) bands (ev): -36.9417 -36.9417 -18.2213 -18.2213 -17.8475 -17.8475 -17.8401 -17.8401 4.7783 4.7783 5.4684 5.4684 7.8825 7.8825 7.9010 7.9010 8.2768 8.2768 k = 0.3889-0.2750 0.4763 ( 1501 PWs) bands (ev): -36.9413 -36.9413 -18.2224 -18.2224 -17.8484 -17.8484 -17.8417 -17.8417 4.8331 4.8331 5.4315 5.4315 7.9378 7.9378 7.9569 7.9569 8.3052 8.3052 k = 0.3958-0.2799 0.4848 ( 1501 PWs) bands (ev): -36.9410 -36.9410 -18.2235 -18.2235 -17.8492 -17.8492 -17.8432 -17.8432 4.8823 4.8823 5.3966 5.3966 7.9954 7.9954 8.0151 8.0151 8.3405 8.3405 k = 0.4028-0.2848 0.4933 ( 1497 PWs) bands (ev): -36.9407 -36.9407 -18.2245 -18.2245 -17.8499 -17.8499 -17.8446 -17.8446 4.9261 4.9261 5.3639 5.3639 8.0552 8.0552 8.0755 8.0755 8.3823 8.3823 k = 0.4097-0.2897 0.5018 ( 1497 PWs) bands (ev): -36.9404 -36.9404 -18.2254 -18.2254 -17.8506 -17.8506 -17.8459 -17.8459 4.9646 4.9646 5.3333 5.3333 8.1171 8.1171 8.1381 8.1381 8.4299 8.4299 k = 0.4167-0.2946 0.5103 ( 1501 PWs) bands (ev): -36.9401 -36.9401 -18.2263 -18.2263 -17.8512 -17.8512 -17.8471 -17.8471 4.9980 4.9980 5.3050 5.3050 8.1812 8.1812 8.2028 8.2028 8.4827 8.4827 k = 0.4236-0.2995 0.5188 ( 1501 PWs) bands (ev): -36.9399 -36.9399 -18.2271 -18.2271 -17.8518 -17.8518 -17.8483 -17.8483 5.0267 5.0267 5.2788 5.2788 8.2474 8.2474 8.2697 8.2697 8.5397 8.5397 k = 0.4306-0.3044 0.5273 ( 1485 PWs) bands (ev): -36.9396 -36.9396 -18.2278 -18.2278 -17.8522 -17.8522 -17.8492 -17.8492 5.0511 5.0511 5.2550 5.2550 8.3157 8.3157 8.3387 8.3387 8.5997 8.5997 k = 0.4375-0.3094 0.5358 ( 1485 PWs) bands (ev): -36.9394 -36.9394 -18.2284 -18.2284 -17.8527 -17.8527 -17.8502 -17.8502 5.0716 5.0716 5.2333 5.2333 8.3860 8.3860 8.4098 8.4098 8.6614 8.6614 k = 0.4444-0.3143 0.5443 ( 1485 PWs) bands (ev): -36.9393 -36.9393 -18.2290 -18.2290 -17.8531 -17.8531 -17.8511 -17.8511 5.0885 5.0885 5.2138 5.2138 8.4582 8.4582 8.4829 8.4829 8.7234 8.7234 k = 0.4514-0.3192 0.5528 ( 1477 PWs) bands (ev): -36.9391 -36.9391 -18.2295 -18.2295 -17.8534 -17.8534 -17.8518 -17.8518 5.1024 5.1024 5.1966 5.1966 8.5323 8.5323 8.5579 8.5579 8.7842 8.7842 k = 0.4583-0.3241 0.5613 ( 1473 PWs) bands (ev): -36.9389 -36.9389 -18.2299 -18.2299 -17.8536 -17.8536 -17.8525 -17.8525 5.1136 5.1136 5.1817 5.1817 8.6079 8.6079 8.6346 8.6346 8.8420 8.8420 k = 0.4653-0.3290 0.5698 ( 1465 PWs) bands (ev): -36.9388 -36.9388 -18.2303 -18.2303 -17.8538 -17.8538 -17.8530 -17.8530 5.1225 5.1225 5.1690 5.1690 8.6848 8.6848 8.7129 8.7129 8.8951 8.8951 k = 0.4722-0.3339 0.5784 ( 1464 PWs) bands (ev): -36.9387 -36.9387 -18.2306 -18.2306 -17.8540 -17.8540 -17.8535 -17.8535 5.1292 5.1292 5.1587 5.1587 8.7623 8.7623 8.7923 8.7923 8.9420 8.9420 k = 0.4792-0.3388 0.5869 ( 1464 PWs) bands (ev): -36.9386 -36.9386 -18.2308 -18.2308 -17.8541 -17.8541 -17.8539 -17.8539 5.1342 5.1342 5.1506 5.1506 8.8390 8.8390 8.8718 8.8718 8.9812 8.9812 k = 0.4861-0.3437 0.5954 ( 1464 PWs) bands (ev): -36.9386 -36.9386 -18.2310 -18.2310 -17.8542 -17.8542 -17.8541 -17.8541 5.1376 5.1376 5.1449 5.1449 8.9113 8.9113 8.9492 8.9492 9.0121 9.0121 k = 0.4931-0.3486 0.6039 ( 1464 PWs) bands (ev): -36.9385 -36.9385 -18.2311 -18.2311 -17.8543 -17.8543 -17.8543 -17.8543 5.1396 5.1396 5.1414 5.1414 8.9686 8.9686 9.0170 9.0170 9.0361 9.0361 k = 0.5000-0.3536 0.6124 ( 1464 PWs) bands (ev): -36.9385 -36.9385 -18.2312 -18.2312 -17.8543 -17.8543 -17.8543 -17.8543 5.1403 5.1403 5.1403 5.1403 8.9905 8.9905 9.0494 9.0494 9.0494 9.0494 k = 0.5000-0.3536 0.6124 ( 1464 PWs) bands (ev): -36.9385 -36.9385 -18.2312 -18.2312 -17.8543 -17.8543 -17.8543 -17.8543 5.1403 5.1403 5.1403 5.1403 8.9905 8.9905 9.0494 9.0494 9.0494 9.0494 k = 0.4902-0.3466 0.6124 ( 1464 PWs) bands (ev): -36.9385 -36.9385 -18.2311 -18.2311 -17.8543 -17.8543 -17.8542 -17.8542 5.1401 5.1401 5.1410 5.1410 8.9672 8.9672 9.0145 9.0145 9.0408 9.0408 k = 0.4804-0.3397 0.6124 ( 1464 PWs) bands (ev): -36.9386 -36.9386 -18.2310 -18.2310 -17.8543 -17.8543 -17.8540 -17.8540 5.1395 5.1395 5.1430 5.1430 8.9016 8.9016 8.9419 8.9419 9.0346 9.0346 k = 0.4706-0.3328 0.6124 ( 1464 PWs) bands (ev): -36.9386 -36.9386 -18.2308 -18.2308 -17.8543 -17.8543 -17.8536 -17.8536 5.1385 5.1385 5.1465 5.1465 8.8143 8.8143 8.8597 8.8597 9.0331 9.0331 k = 0.4608-0.3258 0.6124 ( 1464 PWs) bands (ev): -36.9387 -36.9387 -18.2306 -18.2306 -17.8544 -17.8544 -17.8531 -17.8531 5.1371 5.1371 5.1512 5.1512 8.7171 8.7171 8.7755 8.7756 9.0332 9.0332 k = 0.4510-0.3189 0.6124 ( 1464 PWs) bands (ev): -36.9388 -36.9388 -18.2303 -18.2303 -17.8544 -17.8544 -17.8524 -17.8524 5.1354 5.1354 5.1570 5.1570 8.6149 8.6150 8.6912 8.6912 9.0339 9.0339 k = 0.4412-0.3120 0.6124 ( 1474 PWs) bands (ev): -36.9389 -36.9389 -18.2300 -18.2300 -17.8544 -17.8544 -17.8517 -17.8517 5.1334 5.1334 5.1639 5.1639 8.5102 8.5102 8.6071 8.6071 9.0350 9.0350 k = 0.4314-0.3050 0.6124 ( 1484 PWs) bands (ev): -36.9391 -36.9391 -18.2296 -18.2296 -17.8545 -17.8545 -17.8508 -17.8508 5.1309 5.1309 5.1716 5.1716 8.4046 8.4046 8.5235 8.5235 9.0362 9.0362 k = 0.4216-0.2981 0.6124 ( 1486 PWs) bands (ev): -36.9392 -36.9392 -18.2291 -18.2291 -17.8546 -17.8546 -17.8497 -17.8497 5.1283 5.1283 5.1800 5.1800 8.2991 8.2991 8.4407 8.4407 9.0374 9.0374 k = 0.4118-0.2912 0.6124 ( 1490 PWs) bands (ev): -36.9394 -36.9394 -18.2286 -18.2286 -17.8546 -17.8546 -17.8484 -17.8484 5.1254 5.1254 5.1888 5.1888 8.1948 8.1948 8.3588 8.3588 9.0386 9.0386 k = 0.4020-0.2842 0.6124 ( 1490 PWs) bands (ev): -36.9396 -36.9396 -18.2280 -18.2280 -17.8547 -17.8547 -17.8470 -17.8470 5.1223 5.1223 5.1977 5.1977 8.0924 8.0924 8.2779 8.2779 9.0396 9.0396 k = 0.3922-0.2773 0.6124 ( 1490 PWs) bands (ev): -36.9398 -36.9398 -18.2273 -18.2273 -17.8547 -17.8547 -17.8455 -17.8455 5.1190 5.1190 5.2063 5.2063 7.9928 7.9928 8.1979 8.1979 9.0403 9.0403 k = 0.3824-0.2704 0.6124 ( 1490 PWs) bands (ev): -36.9401 -36.9401 -18.2266 -18.2266 -17.8547 -17.8547 -17.8439 -17.8439 5.1156 5.1156 5.2143 5.2143 7.8969 7.8969 8.1192 8.1192 9.0407 9.0407 k = 0.3725-0.2634 0.6124 ( 1486 PWs) bands (ev): -36.9403 -36.9403 -18.2258 -18.2258 -17.8547 -17.8547 -17.8421 -17.8421 5.1121 5.1121 5.2212 5.2212 7.8054 7.8054 8.0416 8.0416 9.0407 9.0407 k = 0.3627-0.2565 0.6124 ( 1490 PWs) bands (ev): -36.9406 -36.9406 -18.2251 -18.2251 -17.8547 -17.8547 -17.8402 -17.8402 5.1084 5.1084 5.2266 5.2266 7.7189 7.7189 7.9652 7.9652 9.0401 9.0401 k = 0.3529-0.2496 0.6124 ( 1482 PWs) bands (ev): -36.9408 -36.9408 -18.2242 -18.2242 -17.8547 -17.8547 -17.8382 -17.8382 5.1048 5.1048 5.2299 5.2299 7.6385 7.6385 7.8902 7.8902 9.0389 9.0389 k = 0.3431-0.2426 0.6124 ( 1482 PWs) bands (ev): -36.9411 -36.9411 -18.2233 -18.2233 -17.8548 -17.8548 -17.8361 -17.8361 5.1011 5.1011 5.2305 5.2305 7.5647 7.5647 7.8166 7.8166 9.0370 9.0370 k = 0.3333-0.2357 0.6124 ( 1490 PWs) bands (ev): -36.9415 -36.9415 -18.2225 -18.2225 -17.8548 -17.8548 -17.8340 -17.8340 5.0974 5.0974 5.2280 5.2280 7.4984 7.4984 7.7443 7.7443 9.0343 9.0343 k = 0.3235-0.2288 0.6124 ( 1490 PWs) bands (ev): -36.9418 -36.9418 -18.2216 -18.2216 -17.8548 -17.8548 -17.8317 -17.8317 5.0939 5.0939 5.2219 5.2219 7.4402 7.4402 7.6735 7.6735 9.0308 9.0308 k = 0.3137-0.2218 0.6124 ( 1490 PWs) bands (ev): -36.9421 -36.9421 -18.2207 -18.2207 -17.8547 -17.8547 -17.8294 -17.8294 5.0904 5.0904 5.2116 5.2116 7.3907 7.3907 7.6043 7.6043 9.0265 9.0265 k = 0.3039-0.2149 0.6124 ( 1490 PWs) bands (ev): -36.9424 -36.9424 -18.2198 -18.2198 -17.8547 -17.8547 -17.8270 -17.8270 5.0870 5.0870 5.1968 5.1968 7.3503 7.3503 7.5366 7.5366 9.0213 9.0213 k = 0.2941-0.2080 0.6124 ( 1496 PWs) bands (ev): -36.9428 -36.9428 -18.2189 -18.2189 -17.8546 -17.8546 -17.8246 -17.8246 5.0838 5.0838 5.1774 5.1774 7.3193 7.3193 7.4705 7.4705 9.0152 9.0152 k = 0.2843-0.2010 0.6124 ( 1508 PWs) bands (ev): -36.9431 -36.9431 -18.2181 -18.2181 -17.8547 -17.8547 -17.8221 -17.8221 5.0807 5.0807 5.1532 5.1532 7.2977 7.2977 7.4061 7.4061 9.0083 9.0083 k = 0.2745-0.1941 0.6124 ( 1508 PWs) bands (ev): -36.9435 -36.9435 -18.2172 -18.2172 -17.8546 -17.8546 -17.8196 -17.8196 5.0778 5.0778 5.1245 5.1245 7.2854 7.2854 7.3438 7.3438 9.0004 9.0004 k = 0.2647-0.1872 0.6124 ( 1504 PWs) bands (ev): -36.9438 -36.9438 -18.2163 -18.2163 -17.8544 -17.8544 -17.8170 -17.8170 5.0746 5.0746 5.0919 5.0919 7.2760 7.2760 7.2895 7.2895 8.9918 8.9918 k = 0.2549-0.1802 0.6124 ( 1504 PWs) bands (ev): -36.9442 -36.9442 -18.2154 -18.2154 -17.8543 -17.8543 -17.8144 -17.8144 5.0532 5.0532 5.0738 5.0738 7.2223 7.2223 7.2901 7.2901 8.9823 8.9823 k = 0.2451-0.1733 0.6124 ( 1504 PWs) bands (ev): -36.9445 -36.9445 -18.2145 -18.2145 -17.8542 -17.8542 -17.8118 -17.8118 5.0131 5.0131 5.0712 5.0712 7.1653 7.1653 7.3039 7.3039 8.9721 8.9721 k = 0.2353-0.1664 0.6124 ( 1504 PWs) bands (ev): -36.9449 -36.9449 -18.2136 -18.2136 -17.8540 -17.8540 -17.8092 -17.8092 4.9698 4.9698 5.0691 5.0691 7.1100 7.1100 7.3256 7.3256 8.9611 8.9611 k = 0.2255-0.1594 0.6124 ( 1496 PWs) bands (ev): -36.9452 -36.9452 -18.2127 -18.2127 -17.8538 -17.8538 -17.8066 -17.8066 4.9242 4.9242 5.0674 5.0674 7.0566 7.0566 7.3542 7.3542 8.9496 8.9496 k = 0.2157-0.1525 0.6124 ( 1494 PWs) bands (ev): -36.9456 -36.9456 -18.2119 -18.2119 -17.8536 -17.8536 -17.8040 -17.8040 4.8770 4.8770 5.0660 5.0660 7.0051 7.0051 7.3890 7.3890 8.9375 8.9375 k = 0.2059-0.1456 0.6124 ( 1490 PWs) bands (ev): -36.9459 -36.9459 -18.2111 -18.2111 -17.8534 -17.8534 -17.8014 -17.8014 4.8287 4.8287 5.0647 5.0647 6.9557 6.9557 7.4293 7.4293 8.9250 8.9250 k = 0.1961-0.1386 0.6124 ( 1492 PWs) bands (ev): -36.9463 -36.9463 -18.2103 -18.2103 -17.8532 -17.8532 -17.7989 -17.7989 4.7798 4.7798 5.0637 5.0637 6.9082 6.9082 7.4743 7.4743 8.9121 8.9121 k = 0.1863-0.1317 0.6124 ( 1492 PWs) bands (ev): -36.9466 -36.9466 -18.2096 -18.2096 -17.8530 -17.8530 -17.7964 -17.7964 4.7310 4.7310 5.0630 5.0630 6.8628 6.8628 7.5233 7.5233 8.8989 8.8989 k = 0.1765-0.1248 0.6124 ( 1492 PWs) bands (ev): -36.9469 -36.9469 -18.2089 -18.2089 -17.8527 -17.8527 -17.7940 -17.7940 4.6827 4.6827 5.0624 5.0624 6.8195 6.8195 7.5757 7.5757 8.8856 8.8856 k = 0.1667-0.1179 0.6124 ( 1492 PWs) bands (ev): -36.9472 -36.9472 -18.2082 -18.2082 -17.8525 -17.8525 -17.7917 -17.7917 4.6353 4.6353 5.0621 5.0621 6.7784 6.7784 7.6308 7.6308 8.8722 8.8722 k = 0.1569-0.1109 0.6124 ( 1492 PWs) bands (ev): -36.9475 -36.9475 -18.2076 -18.2076 -17.8523 -17.8523 -17.7894 -17.7894 4.5891 4.5891 5.0619 5.0619 6.7394 6.7394 7.6880 7.6880 8.8589 8.8589 k = 0.1471-0.1040 0.6124 ( 1492 PWs) bands (ev): -36.9478 -36.9478 -18.2070 -18.2070 -17.8520 -17.8520 -17.7873 -17.7873 4.5445 4.5445 5.0619 5.0619 6.7027 6.7027 7.7466 7.7466 8.8457 8.8457 k = 0.1373-0.0971 0.6124 ( 1492 PWs) bands (ev): -36.9481 -36.9481 -18.2065 -18.2065 -17.8518 -17.8518 -17.7852 -17.7852 4.5017 4.5017 5.0620 5.0620 6.6682 6.6682 7.8060 7.8060 8.8328 8.8328 k = 0.1275-0.0901 0.6124 ( 1498 PWs) bands (ev): -36.9484 -36.9484 -18.2060 -18.2060 -17.8516 -17.8516 -17.7833 -17.7833 4.4610 4.4610 5.0622 5.0622 6.6359 6.6359 7.8655 7.8655 8.8203 8.8203 k = 0.1176-0.0832 0.6124 ( 1490 PWs) bands (ev): -36.9486 -36.9486 -18.2055 -18.2055 -17.8513 -17.8513 -17.7814 -17.7814 4.4227 4.4227 5.0626 5.0626 6.6061 6.6061 7.9246 7.9246 8.8083 8.8083 k = 0.1078-0.0763 0.6124 ( 1496 PWs) bands (ev): -36.9488 -36.9488 -18.2051 -18.2051 -17.8511 -17.8511 -17.7796 -17.7796 4.3868 4.3868 5.0630 5.0630 6.5784 6.5784 7.9826 7.9826 8.7967 8.7967 k = 0.0980-0.0693 0.6124 ( 1500 PWs) bands (ev): -36.9491 -36.9491 -18.2047 -18.2047 -17.8509 -17.8509 -17.7781 -17.7781 4.3536 4.3536 5.0634 5.0634 6.5530 6.5530 8.0387 8.0387 8.7859 8.7859 k = 0.0882-0.0624 0.6124 ( 1496 PWs) bands (ev): -36.9493 -36.9493 -18.2043 -18.2043 -17.8507 -17.8507 -17.7766 -17.7766 4.3232 4.3232 5.0639 5.0639 6.5301 6.5301 8.0923 8.0923 8.7759 8.7759 k = 0.0784-0.0555 0.6124 ( 1496 PWs) bands (ev): -36.9494 -36.9494 -18.2040 -18.2040 -17.8505 -17.8505 -17.7752 -17.7752 4.2957 4.2957 5.0645 5.0645 6.5095 6.5095 8.1428 8.1428 8.7666 8.7666 k = 0.0686-0.0485 0.6124 ( 1496 PWs) bands (ev): -36.9496 -36.9496 -18.2037 -18.2037 -17.8504 -17.8504 -17.7740 -17.7740 4.2712 4.2712 5.0650 5.0650 6.4913 6.4913 8.1895 8.1895 8.7583 8.7583 k = 0.0588-0.0416 0.6124 ( 1504 PWs) bands (ev): -36.9497 -36.9497 -18.2035 -18.2035 -17.8503 -17.8503 -17.7730 -17.7730 4.2498 4.2498 5.0654 5.0654 6.4754 6.4754 8.2315 8.2315 8.7508 8.7508 k = 0.0490-0.0347 0.6124 ( 1508 PWs) bands (ev): -36.9499 -36.9499 -18.2034 -18.2034 -17.8502 -17.8502 -17.7721 -17.7721 4.2316 4.2316 5.0659 5.0659 6.4620 6.4620 8.2684 8.2684 8.7444 8.7444 k = 0.0392-0.0277 0.6124 ( 1504 PWs) bands (ev): -36.9500 -36.9500 -18.2032 -18.2032 -17.8500 -17.8500 -17.7714 -17.7714 4.2166 4.2166 5.0663 5.0663 6.4511 6.4511 8.2995 8.2995 8.7392 8.7392 k = 0.0294-0.0208 0.6124 ( 1508 PWs) bands (ev): -36.9500 -36.9500 -18.2031 -18.2031 -17.8500 -17.8500 -17.7708 -17.7708 4.2049 4.2049 5.0666 5.0666 6.4425 6.4425 8.3243 8.3243 8.7350 8.7350 k = 0.0196-0.0139 0.6124 ( 1504 PWs) bands (ev): -36.9501 -36.9501 -18.2030 -18.2030 -17.8499 -17.8499 -17.7704 -17.7704 4.1965 4.1965 5.0668 5.0668 6.4364 6.4364 8.3425 8.3425 8.7321 8.7321 k = 0.0098-0.0069 0.6124 ( 1508 PWs) bands (ev): -36.9501 -36.9501 -18.2029 -18.2029 -17.8499 -17.8499 -17.7701 -17.7701 4.1915 4.1915 5.0669 5.0669 6.4327 6.4327 8.3534 8.3534 8.7302 8.7302 k = 0.0000 0.0000 0.6124 ( 1508 PWs) bands (ev): -36.9501 -36.9501 -18.2029 -18.2029 -17.8499 -17.8499 -17.7701 -17.7701 4.1898 4.1898 5.0670 5.0670 6.4315 6.4315 8.3571 8.3571 8.7296 8.7296 k = 0.0000 0.0000 0.6124 ( 1508 PWs) bands (ev): -36.9501 -36.9501 -18.2029 -18.2029 -17.8499 -17.8499 -17.7701 -17.7701 4.1898 4.1898 5.0670 5.0670 6.4315 6.4315 8.3571 8.3571 8.7296 8.7296 k = 0.0000 0.0000 0.6004 ( 1508 PWs) bands (ev): -36.9502 -36.9502 -18.2028 -18.2028 -17.8498 -17.8498 -17.7700 -17.7700 4.1786 4.1786 5.0766 5.0766 6.4323 6.4323 8.3574 8.3574 8.7290 8.7290 k = 0.0000 0.0000 0.5884 ( 1504 PWs) bands (ev): -36.9502 -36.9502 -18.2026 -18.2026 -17.8495 -17.8495 -17.7700 -17.7700 4.1466 4.1466 5.1040 5.1040 6.4345 6.4345 8.3585 8.3585 8.7272 8.7272 k = 0.0000 0.0000 0.5764 ( 1496 PWs) bands (ev): -36.9503 -36.9503 -18.2022 -18.2022 -17.8490 -17.8490 -17.7698 -17.7698 4.0970 4.0970 5.1460 5.1460 6.4383 6.4383 8.3604 8.3604 8.7243 8.7244 k = 0.0000 0.0000 0.5643 ( 1496 PWs) bands (ev): -36.9504 -36.9504 -18.2016 -18.2016 -17.8484 -17.8484 -17.7697 -17.7697 4.0340 4.0340 5.1985 5.1985 6.4436 6.4436 8.3626 8.3626 8.7202 8.7203 k = 0.0000 0.0000 0.5523 ( 1496 PWs) bands (ev): -36.9505 -36.9505 -18.2010 -18.2010 -17.8477 -17.8477 -17.7696 -17.7696 3.9609 3.9609 5.2583 5.2583 6.4504 6.4504 8.3651 8.3651 8.7150 8.7150 k = 0.0000 0.0000 0.5403 ( 1496 PWs) bands (ev): -36.9506 -36.9506 -18.2002 -18.2002 -17.8468 -17.8468 -17.7694 -17.7694 3.8806 3.8806 5.3229 5.3229 6.4586 6.4586 8.3676 8.3676 8.7088 8.7088 k = 0.0000 0.0000 0.5283 ( 1494 PWs) bands (ev): -36.9508 -36.9508 -18.1992 -18.1992 -17.8456 -17.8456 -17.7692 -17.7692 3.7949 3.7949 5.3904 5.3904 6.4683 6.4683 8.3700 8.3700 8.7017 8.7018 k = 0.0000 0.0000 0.5163 ( 1494 PWs) bands (ev): -36.9510 -36.9510 -18.1981 -18.1981 -17.8444 -17.8444 -17.7689 -17.7689 3.7054 3.7054 5.4597 5.4597 6.4794 6.4794 8.3720 8.3720 8.6938 8.6938 k = 0.0000 0.0000 0.5043 ( 1494 PWs) bands (ev): -36.9513 -36.9513 -18.1970 -18.1970 -17.8430 -17.8430 -17.7687 -17.7687 3.6131 3.6131 5.5299 5.5299 6.4920 6.4920 8.3734 8.3734 8.6851 8.6851 k = 0.0000 0.0000 0.4923 ( 1482 PWs) bands (ev): -36.9515 -36.9515 -18.1956 -18.1956 -17.8413 -17.8413 -17.7683 -17.7683 3.5189 3.5189 5.6006 5.6006 6.5060 6.5060 8.3740 8.3740 8.6759 8.6759 k = 0.0000 0.0000 0.4803 ( 1494 PWs) bands (ev): -36.9518 -36.9518 -18.1942 -18.1942 -17.8397 -17.8397 -17.7680 -17.7680 3.4234 3.4234 5.6713 5.6713 6.5212 6.5212 8.3735 8.3735 8.6658 8.6658 k = 0.0000 0.0000 0.4683 ( 1498 PWs) bands (ev): -36.9521 -36.9521 -18.1927 -18.1927 -17.8379 -17.8379 -17.7677 -17.7677 3.3270 3.3270 5.7420 5.7420 6.5378 6.5378 8.3719 8.3719 8.6555 8.6555 k = 0.0000 0.0000 0.4563 ( 1502 PWs) bands (ev): -36.9524 -36.9524 -18.1911 -18.1911 -17.8359 -17.8359 -17.7673 -17.7673 3.2303 3.2303 5.8123 5.8123 6.5557 6.5557 8.3693 8.3693 8.6448 8.6448 k = 0.0000 0.0000 0.4443 ( 1494 PWs) bands (ev): -36.9528 -36.9528 -18.1893 -18.1893 -17.8337 -17.8337 -17.7669 -17.7669 3.1335 3.1335 5.8822 5.8822 6.5749 6.5749 8.3656 8.3656 8.6339 8.6339 k = 0.0000 0.0000 0.4323 ( 1494 PWs) bands (ev): -36.9531 -36.9531 -18.1875 -18.1875 -17.8315 -17.8315 -17.7664 -17.7664 3.0370 3.0370 5.9518 5.9518 6.5952 6.5952 8.3607 8.3607 8.6229 8.6229 k = 0.0000 0.0000 0.4203 ( 1492 PWs) bands (ev): -36.9535 -36.9535 -18.1856 -18.1856 -17.8291 -17.8291 -17.7659 -17.7659 2.9412 2.9412 6.0210 6.0210 6.6167 6.6167 8.3547 8.3547 8.6119 8.6119 k = 0.0000 0.0000 0.4082 ( 1492 PWs) bands (ev): -36.9539 -36.9539 -18.1836 -18.1836 -17.8266 -17.8266 -17.7655 -17.7655 2.8461 2.8461 6.0897 6.0897 6.6392 6.6392 8.3477 8.3477 8.6008 8.6008 k = 0.0000 0.0000 0.3962 ( 1492 PWs) bands (ev): -36.9543 -36.9543 -18.1816 -18.1816 -17.8241 -17.8241 -17.7649 -17.7649 2.7521 2.7521 6.1579 6.1579 6.6628 6.6628 8.3398 8.3398 8.5899 8.5899 k = 0.0000 0.0000 0.3842 ( 1487 PWs) bands (ev): -36.9547 -36.9547 -18.1795 -18.1795 -17.8214 -17.8214 -17.7644 -17.7644 2.6593 2.6593 6.2257 6.2257 6.6874 6.6874 8.3312 8.3312 8.5790 8.5790 k = 0.0000 0.0000 0.3722 ( 1491 PWs) bands (ev): -36.9552 -36.9552 -18.1774 -18.1774 -17.8186 -17.8186 -17.7639 -17.7639 2.5679 2.5679 6.2929 6.2929 6.7128 6.7128 8.3221 8.3221 8.5442 8.5442 k = 0.0000 0.0000 0.3602 ( 1491 PWs) bands (ev): -36.9556 -36.9556 -18.1753 -18.1753 -17.8158 -17.8158 -17.7633 -17.7633 2.4782 2.4782 6.3596 6.3596 6.7391 6.7391 8.3125 8.3125 8.4804 8.4804 k = 0.0000 0.0000 0.3482 ( 1483 PWs) bands (ev): -36.9561 -36.9561 -18.1731 -18.1731 -17.8128 -17.8128 -17.7627 -17.7627 2.3901 2.3901 6.4258 6.4258 6.7662 6.7662 8.3027 8.3027 8.4170 8.4170 k = 0.0000 0.0000 0.3362 ( 1491 PWs) bands (ev): -36.9565 -36.9565 -18.1709 -18.1709 -17.8099 -17.8099 -17.7622 -17.7622 2.3040 2.3040 6.4911 6.4911 6.7938 6.7938 8.2928 8.2929 8.3545 8.3545 k = 0.0000 0.0000 0.3242 ( 1491 PWs) bands (ev): -36.9570 -36.9570 -18.1688 -18.1688 -17.8069 -17.8069 -17.7616 -17.7616 2.2199 2.2199 6.5556 6.5556 6.8221 6.8221 8.2825 8.2825 8.2938 8.2938 k = 0.0000 0.0000 0.3122 ( 1499 PWs) bands (ev): -36.9575 -36.9575 -18.1667 -18.1667 -17.8039 -17.8039 -17.7610 -17.7610 2.1379 2.1379 6.6190 6.6190 6.8509 6.8509 8.2324 8.2324 8.2744 8.2744 k = 0.0000 0.0000 0.3002 ( 1499 PWs) bands (ev): -36.9579 -36.9579 -18.1645 -18.1645 -17.8009 -17.8009 -17.7604 -17.7604 2.0582 2.0582 6.6814 6.6814 6.8801 6.8801 8.1738 8.1738 8.2657 8.2657 k = 0.0000 0.0000 0.2882 ( 1497 PWs) bands (ev): -36.9584 -36.9584 -18.1623 -18.1623 -17.7978 -17.7978 -17.7597 -17.7597 1.9808 1.9808 6.7424 6.7424 6.9096 6.9096 8.1166 8.1166 8.2580 8.2580 k = 0.0000 0.0000 0.2762 ( 1497 PWs) bands (ev): -36.9589 -36.9589 -18.1602 -18.1602 -17.7947 -17.7947 -17.7591 -17.7591 1.9059 1.9059 6.8019 6.8019 6.9393 6.9393 8.0610 8.0610 8.2514 8.2515 k = 0.0000 0.0000 0.2642 ( 1497 PWs) bands (ev): -36.9593 -36.9593 -18.1581 -18.1581 -17.7916 -17.7916 -17.7585 -17.7585 1.8336 1.8336 6.8595 6.8595 6.9691 6.9691 8.0072 8.0072 8.2461 8.2462 k = 0.0000 0.0000 0.2522 ( 1493 PWs) bands (ev): -36.9598 -36.9598 -18.1561 -18.1561 -17.7886 -17.7886 -17.7579 -17.7579 1.7639 1.7639 6.9150 6.9150 6.9989 6.9989 7.9553 7.9553 8.2424 8.2424 k = 0.0000 0.0000 0.2401 ( 1493 PWs) bands (ev): -36.9602 -36.9602 -18.1541 -18.1541 -17.7856 -17.7856 -17.7573 -17.7573 1.6969 1.6969 6.9681 6.9681 7.0285 7.0285 7.9053 7.9053 8.2405 8.2405 k = 0.0000 0.0000 0.2281 ( 1491 PWs) bands (ev): -36.9606 -36.9606 -18.1521 -18.1521 -17.7826 -17.7826 -17.7567 -17.7567 1.6328 1.6328 7.0186 7.0186 7.0578 7.0578 7.8574 7.8574 8.2406 8.2406 k = 0.0000 0.0000 0.2161 ( 1487 PWs) bands (ev): -36.9611 -36.9611 -18.1502 -18.1502 -17.7796 -17.7796 -17.7561 -17.7561 1.5715 1.5715 7.0661 7.0661 7.0868 7.0868 7.8115 7.8115 8.2428 8.2428 k = 0.0000 0.0000 0.2041 ( 1491 PWs) bands (ev): -36.9615 -36.9615 -18.1485 -18.1485 -17.7768 -17.7768 -17.7556 -17.7556 1.5132 1.5132 7.1102 7.1102 7.1153 7.1153 7.7677 7.7677 8.2472 8.2472 k = 0.0000 0.0000 0.1921 ( 1493 PWs) bands (ev): -36.9619 -36.9619 -18.1467 -18.1467 -17.7741 -17.7741 -17.7550 -17.7550 1.4579 1.4579 7.1426 7.1426 7.1514 7.1514 7.7262 7.7262 8.2540 8.2540 k = 0.0000 0.0000 0.1801 ( 1493 PWs) bands (ev): -36.9623 -36.9623 -18.1451 -18.1451 -17.7715 -17.7715 -17.7545 -17.7545 1.4056 1.4056 7.1696 7.1696 7.1886 7.1886 7.6869 7.6869 8.2632 8.2632 k = 0.0000 0.0000 0.1681 ( 1491 PWs) bands (ev): -36.9626 -36.9626 -18.1435 -18.1435 -17.7689 -17.7689 -17.7540 -17.7540 1.3565 1.3565 7.1956 7.1956 7.2222 7.2222 7.6500 7.6500 8.2745 8.2746 k = 0.0000 0.0000 0.1561 ( 1495 PWs) bands (ev): -36.9630 -36.9630 -18.1421 -18.1421 -17.7665 -17.7665 -17.7535 -17.7535 1.3106 1.3106 7.2206 7.2206 7.2522 7.2522 7.6153 7.6153 8.2879 8.2880 k = 0.0000 0.0000 0.1441 ( 1491 PWs) bands (ev): -36.9633 -36.9633 -18.1407 -18.1407 -17.7642 -17.7642 -17.7530 -17.7530 1.2679 1.2679 7.2443 7.2443 7.2785 7.2785 7.5831 7.5831 8.3030 8.3030 k = 0.0000 0.0000 0.1321 ( 1489 PWs) bands (ev): -36.9636 -36.9636 -18.1394 -18.1394 -17.7621 -17.7621 -17.7526 -17.7526 1.2284 1.2284 7.2667 7.2667 7.3014 7.3014 7.5534 7.5534 8.3195 8.3195 k = 0.0000 0.0000 0.1201 ( 1489 PWs) bands (ev): -36.9639 -36.9639 -18.1382 -18.1382 -17.7601 -17.7601 -17.7522 -17.7522 1.1922 1.1922 7.2877 7.2877 7.3210 7.3210 7.5261 7.5261 8.3369 8.3369 k = 0.0000 0.0000 0.1081 ( 1489 PWs) bands (ev): -36.9641 -36.9641 -18.1371 -18.1371 -17.7583 -17.7583 -17.7518 -17.7518 1.1594 1.1594 7.3070 7.3070 7.3376 7.3376 7.5014 7.5014 8.3546 8.3548 k = 0.0000 0.0000 0.0961 ( 1489 PWs) bands (ev): -36.9644 -36.9644 -18.1362 -18.1362 -17.7566 -17.7566 -17.7515 -17.7515 1.1300 1.1300 7.3247 7.3247 7.3516 7.3516 7.4792 7.4792 8.3723 8.3723 k = 0.0000 0.0000 0.0841 ( 1493 PWs) bands (ev): -36.9646 -36.9646 -18.1353 -18.1353 -17.7552 -17.7552 -17.7512 -17.7512 1.1039 1.1039 7.3405 7.3405 7.3630 7.3630 7.4596 7.4596 8.3893 8.3893 k = 0.0000 0.0000 0.0720 ( 1493 PWs) bands (ev): -36.9648 -36.9648 -18.1346 -18.1346 -17.7539 -17.7539 -17.7509 -17.7509 1.0813 1.0813 7.3543 7.3543 7.3724 7.3724 7.4426 7.4426 8.4052 8.4052 k = 0.0000 0.0000 0.0600 ( 1493 PWs) bands (ev): -36.9649 -36.9649 -18.1339 -18.1339 -17.7527 -17.7527 -17.7507 -17.7507 1.0621 1.0621 7.3661 7.3661 7.3799 7.3799 7.4283 7.4283 8.4195 8.4196 k = 0.0000 0.0000 0.0480 ( 1493 PWs) bands (ev): -36.9650 -36.9650 -18.1334 -18.1334 -17.7518 -17.7518 -17.7505 -17.7505 1.0464 1.0464 7.3757 7.3757 7.3857 7.3857 7.4167 7.4167 8.4318 8.4318 k = 0.0000 0.0000 0.0360 ( 1493 PWs) bands (ev): -36.9651 -36.9651 -18.1330 -18.1330 -17.7511 -17.7511 -17.7504 -17.7504 1.0342 1.0342 7.3829 7.3829 7.3900 7.3900 7.4080 7.4080 8.4417 8.4419 k = 0.0000 0.0000 0.0240 ( 1487 PWs) bands (ev): -36.9652 -36.9652 -18.1327 -18.1327 -17.7506 -17.7506 -17.7502 -17.7502 1.0254 1.0254 7.3879 7.3879 7.3922 7.3922 7.4029 7.4029 8.4493 8.4549 k = 0.0000 0.0000 0.0120 ( 1483 PWs) bands (ev): -36.9652 -36.9652 -18.1325 -18.1325 -17.7502 -17.7502 -17.7501 -17.7501 1.0201 1.0201 7.3907 7.3907 7.3920 7.3920 7.4015 7.4015 8.4540 8.4550 k = 0.0000 0.0000 0.0000 ( 1481 PWs) bands (ev): -36.9652 -36.9652 -18.1324 -18.1324 -17.7501 -17.7501 -17.7501 -17.7501 1.0184 1.0184 7.3915 7.3915 7.3915 7.3915 7.4016 7.4016 8.4551 8.4551 k = 0.0000 0.0000 0.0000 ( 1481 PWs) bands (ev): -36.9652 -36.9652 -18.1324 -18.1324 -17.7501 -17.7501 -17.7501 -17.7501 1.0184 1.0184 7.3915 7.3915 7.3915 7.3915 7.4016 7.4016 8.4551 8.4551 k = 0.0040 0.0056 0.0097 ( 1487 PWs) bands (ev): -36.9652 -36.9652 -18.1325 -18.1325 -17.7503 -17.7503 -17.7501 -17.7501 1.0201 1.0201 7.3906 7.3906 7.3920 7.3920 7.4015 7.4015 8.4543 8.4543 k = 0.0079 0.0112 0.0194 ( 1487 PWs) bands (ev): -36.9652 -36.9652 -18.1327 -18.1327 -17.7506 -17.7506 -17.7502 -17.7502 1.0253 1.0253 7.3878 7.3878 7.3919 7.3919 7.4033 7.4033 8.4521 8.4521 k = 0.0119 0.0168 0.0292 ( 1493 PWs) bands (ev): -36.9651 -36.9651 -18.1330 -18.1330 -17.7511 -17.7511 -17.7503 -17.7503 1.0339 1.0339 7.3832 7.3832 7.3885 7.3885 7.4093 7.4093 8.4484 8.4486 k = 0.0159 0.0224 0.0389 ( 1493 PWs) bands (ev): -36.9650 -36.9650 -18.1334 -18.1334 -17.7519 -17.7519 -17.7504 -17.7504 1.0459 1.0459 7.3766 7.3766 7.3823 7.3823 7.4192 7.4192 8.4437 8.4440 k = 0.0198 0.0281 0.0486 ( 1493 PWs) bands (ev): -36.9649 -36.9649 -18.1339 -18.1339 -17.7528 -17.7528 -17.7506 -17.7506 1.0614 1.0614 7.3680 7.3681 7.3737 7.3737 7.4323 7.4323 8.4379 8.4384 k = 0.0238 0.0337 0.0583 ( 1493 PWs) bands (ev): -36.9648 -36.9648 -18.1345 -18.1345 -17.7540 -17.7540 -17.7507 -17.7507 1.0802 1.0802 7.3574 7.3574 7.3630 7.3630 7.4484 7.4484 8.4309 8.4310 k = 0.0278 0.0393 0.0680 ( 1493 PWs) bands (ev): -36.9646 -36.9646 -18.1353 -18.1353 -17.7553 -17.7553 -17.7509 -17.7509 1.1025 1.1025 7.3446 7.3446 7.3500 7.3500 7.4674 7.4674 8.4240 8.4247 k = 0.0317 0.0449 0.0778 ( 1493 PWs) bands (ev): -36.9644 -36.9644 -18.1361 -18.1361 -17.7568 -17.7568 -17.7512 -17.7512 1.1281 1.1281 7.3296 7.3296 7.3347 7.3347 7.4894 7.4894 8.4161 8.4169 k = 0.0357 0.0505 0.0875 ( 1487 PWs) bands (ev): -36.9641 -36.9641 -18.1370 -18.1370 -17.7584 -17.7584 -17.7514 -17.7514 1.1570 1.1570 7.3122 7.3122 7.3170 7.3170 7.5143 7.5143 8.4083 8.4098 k = 0.0397 0.0561 0.0972 ( 1490 PWs) bands (ev): -36.9639 -36.9639 -18.1381 -18.1381 -17.7603 -17.7603 -17.7517 -17.7517 1.1893 1.1893 7.2925 7.2925 7.2969 7.2969 7.5419 7.5419 8.4007 8.4024 k = 0.0437 0.0617 0.1069 ( 1490 PWs) bands (ev): -36.9636 -36.9636 -18.1393 -18.1393 -17.7623 -17.7623 -17.7520 -17.7520 1.2249 1.2249 7.2702 7.2702 7.2743 7.2743 7.5724 7.5724 8.3934 8.3959 k = 0.0476 0.0673 0.1166 ( 1484 PWs) bands (ev): -36.9633 -36.9633 -18.1405 -18.1405 -17.7644 -17.7644 -17.7524 -17.7524 1.2637 1.2637 7.2456 7.2456 7.2492 7.2492 7.6055 7.6055 8.3869 8.3883 k = 0.0516 0.0730 0.1264 ( 1484 PWs) bands (ev): -36.9630 -36.9630 -18.1419 -18.1419 -17.7667 -17.7667 -17.7528 -17.7528 1.3057 1.3057 7.2184 7.2184 7.2216 7.2216 7.6413 7.6413 8.3837 8.3850 k = 0.0556 0.0786 0.1361 ( 1490 PWs) bands (ev): -36.9627 -36.9627 -18.1433 -18.1433 -17.7691 -17.7691 -17.7533 -17.7533 1.3509 1.3509 7.1888 7.1888 7.1916 7.1916 7.6798 7.6798 8.3784 8.3798 k = 0.0595 0.0842 0.1458 ( 1490 PWs) bands (ev): -36.9623 -36.9623 -18.1449 -18.1449 -17.7716 -17.7716 -17.7537 -17.7537 1.3992 1.3992 7.1568 7.1568 7.1592 7.1592 7.7209 7.7209 8.3738 8.3775 k = 0.0635 0.0898 0.1555 ( 1490 PWs) bands (ev): -36.9619 -36.9619 -18.1465 -18.1465 -17.7742 -17.7742 -17.7542 -17.7542 1.4507 1.4507 7.1226 7.1226 7.1245 7.1245 7.7644 7.7644 8.3716 8.3767 k = 0.0675 0.0954 0.1652 ( 1487 PWs) bands (ev): -36.9616 -36.9616 -18.1482 -18.1482 -17.7768 -17.7768 -17.7548 -17.7548 1.5052 1.5052 7.0862 7.0862 7.0878 7.0878 7.8105 7.8105 8.3709 8.3717 k = 0.0714 0.1010 0.1750 ( 1499 PWs) bands (ev): -36.9612 -36.9612 -18.1500 -18.1500 -17.7796 -17.7796 -17.7555 -17.7555 1.5626 1.5626 7.0479 7.0479 7.0490 7.0490 7.8589 7.8589 8.3715 8.3754 k = 0.0754 0.1066 0.1847 ( 1499 PWs) bands (ev): -36.9608 -36.9608 -18.1518 -18.1518 -17.7823 -17.7823 -17.7561 -17.7561 1.6231 1.6231 7.0077 7.0077 7.0085 7.0085 7.9096 7.9096 8.3738 8.3770 k = 0.0794 0.1122 0.1944 ( 1505 PWs) bands (ev): -36.9604 -36.9604 -18.1538 -18.1538 -17.7852 -17.7852 -17.7568 -17.7568 1.6864 1.6864 6.9660 6.9660 6.9664 6.9664 7.9624 7.9624 8.3779 8.3812 k = 0.0833 0.1179 0.2041 ( 1505 PWs) bands (ev): -36.9599 -36.9599 -18.1557 -18.1557 -17.7880 -17.7880 -17.7575 -17.7575 1.7526 1.7526 6.9229 6.9229 6.9229 6.9229 8.0175 8.0175 8.3824 8.3880 k = 0.0873 0.1235 0.2138 ( 1505 PWs) bands (ev): -36.9595 -36.9595 -18.1577 -18.1577 -17.7908 -17.7908 -17.7582 -17.7582 1.8215 1.8215 6.8783 6.8783 6.8785 6.8785 8.0746 8.0746 8.3895 8.3930 k = 0.0913 0.1291 0.2236 ( 1505 PWs) bands (ev): -36.9591 -36.9591 -18.1597 -18.1597 -17.7936 -17.7936 -17.7590 -17.7590 1.8932 1.8932 6.8326 6.8326 6.8332 6.8332 8.1337 8.1337 8.3957 8.3975 k = 0.0952 0.1347 0.2333 ( 1502 PWs) bands (ev): -36.9586 -36.9586 -18.1617 -18.1617 -17.7964 -17.7964 -17.7599 -17.7599 1.9675 1.9675 6.7863 6.7863 6.7872 6.7872 8.1946 8.1946 8.4037 8.4044 k = 0.0992 0.1403 0.2430 ( 1505 PWs) bands (ev): -36.9582 -36.9582 -18.1638 -18.1638 -17.7992 -17.7992 -17.7608 -17.7608 2.0444 2.0444 6.7392 6.7392 6.7404 6.7404 8.2572 8.2572 8.4129 8.4129 k = 0.1032 0.1459 0.2527 ( 1499 PWs) bands (ev): -36.9577 -36.9577 -18.1658 -18.1658 -17.8018 -17.8018 -17.7617 -17.7617 2.1238 2.1238 6.6918 6.6918 6.6933 6.6933 8.3216 8.3216 8.4244 8.4314 k = 0.1071 0.1515 0.2624 ( 1493 PWs) bands (ev): -36.9572 -36.9572 -18.1678 -18.1678 -17.8045 -17.8045 -17.7626 -17.7626 2.2057 2.2057 6.6442 6.6442 6.6459 6.6459 8.3873 8.3873 8.4341 8.4341 k = 0.1111 0.1571 0.2722 ( 1499 PWs) bands (ev): -36.9568 -36.9568 -18.1699 -18.1699 -17.8071 -17.8071 -17.7637 -17.7637 2.2899 2.2899 6.5963 6.5963 6.5983 6.5983 8.4457 8.4463 8.4497 8.4508 k = 0.1151 0.1627 0.2819 ( 1505 PWs) bands (ev): -36.9564 -36.9564 -18.1719 -18.1719 -17.8097 -17.8097 -17.7647 -17.7647 2.3765 2.3765 6.5486 6.5486 6.5509 6.5509 8.4578 8.4578 8.4665 8.4665 k = 0.1190 0.1684 0.2916 ( 1493 PWs) bands (ev): -36.9559 -36.9559 -18.1738 -18.1738 -17.8121 -17.8121 -17.7658 -17.7658 2.4652 2.4652 6.5011 6.5011 6.5037 6.5037 8.4706 8.4706 8.4795 8.4796 k = 0.1230 0.1740 0.3013 ( 1493 PWs) bands (ev): -36.9555 -36.9555 -18.1758 -18.1758 -17.8145 -17.8145 -17.7670 -17.7670 2.5560 2.5560 6.4539 6.4539 6.4567 6.4567 8.4837 8.4837 8.4928 8.4928 k = 0.1270 0.1796 0.3110 ( 1493 PWs) bands (ev): -36.9551 -36.9551 -18.1777 -18.1777 -17.8167 -17.8167 -17.7682 -17.7682 2.6489 2.6489 6.4071 6.4071 6.4102 6.4102 8.4971 8.4971 8.5063 8.5063 k = 0.1310 0.1852 0.3208 ( 1496 PWs) bands (ev): -36.9547 -36.9547 -18.1796 -18.1796 -17.8190 -17.8190 -17.7694 -17.7694 2.7436 2.7436 6.3609 6.3609 6.3642 6.3642 8.5108 8.5108 8.5200 8.5200 k = 0.1349 0.1908 0.3305 ( 1508 PWs) bands (ev): -36.9543 -36.9543 -18.1814 -18.1814 -17.8211 -17.8211 -17.7708 -17.7708 2.8402 2.8402 6.3152 6.3152 6.3188 6.3188 8.5245 8.5245 8.5338 8.5338 k = 0.1389 0.1964 0.3402 ( 1508 PWs) bands (ev): -36.9539 -36.9539 -18.1832 -18.1832 -17.8231 -17.8231 -17.7721 -17.7721 2.9385 2.9385 6.2702 6.2702 6.2741 6.2741 8.5384 8.5384 8.5476 8.5476 k = 0.1429 0.2020 0.3499 ( 1502 PWs) bands (ev): -36.9535 -36.9535 -18.1848 -18.1848 -17.8249 -17.8249 -17.7734 -17.7734 3.0384 3.0384 6.2262 6.2262 6.2303 6.2303 8.5523 8.5523 8.5615 8.5615 k = 0.1468 0.2076 0.3596 ( 1502 PWs) bands (ev): -36.9532 -36.9532 -18.1863 -18.1863 -17.8266 -17.8266 -17.7749 -17.7749 3.1397 3.1397 6.1829 6.1829 6.1873 6.1873 8.5661 8.5661 8.5753 8.5753 k = 0.1508 0.2133 0.3694 ( 1502 PWs) bands (ev): -36.9528 -36.9528 -18.1878 -18.1878 -17.8282 -17.8282 -17.7763 -17.7763 3.2424 3.2424 6.1405 6.1405 6.1452 6.1452 8.5798 8.5798 8.5889 8.5889 k = 0.1548 0.2189 0.3791 ( 1502 PWs) bands (ev): -36.9525 -36.9525 -18.1892 -18.1892 -17.8296 -17.8296 -17.7778 -17.7778 3.3462 3.3462 6.0991 6.0991 6.1041 6.1041 8.5932 8.5932 8.6022 8.6022 k = 0.1587 0.2245 0.3888 ( 1496 PWs) bands (ev): -36.9522 -36.9522 -18.1904 -18.1904 -17.8309 -17.8309 -17.7794 -17.7794 3.4510 3.4510 6.0587 6.0587 6.0640 6.0640 8.6065 8.6065 8.6154 8.6154 k = 0.1627 0.2301 0.3985 ( 1502 PWs) bands (ev): -36.9519 -36.9519 -18.1916 -18.1916 -17.8321 -17.8321 -17.7810 -17.7810 3.5566 3.5566 6.0193 6.0193 6.0249 6.0249 8.6193 8.6193 8.6280 8.6280 k = 0.1667 0.2357 0.4082 ( 1508 PWs) bands (ev): -36.9516 -36.9516 -18.1928 -18.1928 -17.8332 -17.8332 -17.7826 -17.7826 3.6629 3.6629 5.9809 5.9809 5.9868 5.9868 8.6319 8.6319 8.6404 8.6404 k = 0.1706 0.2413 0.4180 ( 1502 PWs) bands (ev): -36.9513 -36.9513 -18.1937 -18.1937 -17.8340 -17.8340 -17.7842 -17.7842 3.7696 3.7696 5.9437 5.9437 5.9499 5.9499 8.6441 8.6441 8.6524 8.6524 k = 0.1746 0.2469 0.4277 ( 1496 PWs) bands (ev): -36.9511 -36.9511 -18.1946 -18.1946 -17.8347 -17.8347 -17.7859 -17.7859 3.8765 3.8765 5.9076 5.9076 5.9141 5.9141 8.6559 8.6559 8.6640 8.6640 k = 0.1786 0.2525 0.4374 ( 1496 PWs) bands (ev): -36.9508 -36.9508 -18.1954 -18.1954 -17.8352 -17.8352 -17.7876 -17.7876 3.9833 3.9833 5.8726 5.8726 5.8794 5.8794 8.6672 8.6672 8.6751 8.6751 k = 0.1825 0.2582 0.4471 ( 1496 PWs) bands (ev): -36.9506 -36.9506 -18.1961 -18.1961 -17.8357 -17.8357 -17.7894 -17.7894 4.0898 4.0898 5.8387 5.8387 5.8458 5.8458 8.6780 8.6780 8.6856 8.6856 k = 0.1865 0.2638 0.4568 ( 1496 PWs) bands (ev): -36.9504 -36.9504 -18.1967 -18.1967 -17.8359 -17.8359 -17.7911 -17.7911 4.1956 4.1956 5.8059 5.8059 5.8134 5.8134 8.6884 8.6884 8.6957 8.6957 k = 0.1905 0.2694 0.4666 ( 1502 PWs) bands (ev): -36.9503 -36.9503 -18.1973 -18.1973 -17.8361 -17.8361 -17.7929 -17.7929 4.3004 4.3004 5.7743 5.7743 5.7821 5.7821 8.6981 8.6981 8.7051 8.7051 k = 0.1944 0.2750 0.4763 ( 1508 PWs) bands (ev): -36.9501 -36.9501 -18.1978 -18.1978 -17.8361 -17.8361 -17.7948 -17.7948 4.4038 4.4038 5.7438 5.7438 5.7519 5.7519 8.7073 8.7073 8.7140 8.7140 k = 0.1984 0.2806 0.4860 ( 1508 PWs) bands (ev): -36.9500 -36.9500 -18.1982 -18.1982 -17.8359 -17.8359 -17.7966 -17.7966 4.5055 4.5055 5.7144 5.7144 5.7229 5.7229 8.7160 8.7160 8.7223 8.7223 k = 0.2024 0.2862 0.4957 ( 1508 PWs) bands (ev): -36.9498 -36.9498 -18.1985 -18.1985 -17.8355 -17.8355 -17.7985 -17.7985 4.6050 4.6050 5.6862 5.6862 5.6950 5.6950 8.7241 8.7241 8.7300 8.7300 k = 0.2063 0.2918 0.5055 ( 1505 PWs) bands (ev): -36.9497 -36.9497 -18.1987 -18.1987 -17.8350 -17.8350 -17.8004 -17.8004 4.7017 4.7017 5.6591 5.6591 5.6682 5.6682 8.7317 8.7317 8.7372 8.7372 k = 0.2103 0.2974 0.5152 ( 1511 PWs) bands (ev): -36.9496 -36.9496 -18.1990 -18.1990 -17.8343 -17.8343 -17.8023 -17.8023 4.7952 4.7952 5.6331 5.6331 5.6426 5.6426 8.7386 8.7386 8.7437 8.7437 k = 0.2143 0.3030 0.5249 ( 1511 PWs) bands (ev): -36.9495 -36.9495 -18.1991 -18.1991 -17.8335 -17.8335 -17.8042 -17.8042 4.8849 4.8849 5.6082 5.6082 5.6180 5.6180 8.7450 8.7450 8.7496 8.7496 k = 0.2183 0.3087 0.5346 ( 1511 PWs) bands (ev): -36.9495 -36.9495 -18.1992 -18.1992 -17.8326 -17.8326 -17.8061 -17.8061 4.9702 4.9702 5.5844 5.5844 5.5945 5.5945 8.7508 8.7508 8.7549 8.7549 k = 0.2222 0.3143 0.5443 ( 1499 PWs) bands (ev): -36.9494 -36.9494 -18.1992 -18.1992 -17.8315 -17.8315 -17.8079 -17.8079 5.0507 5.0507 5.5617 5.5617 5.5721 5.5721 8.7561 8.7561 8.7598 8.7598 k = 0.2262 0.3199 0.5541 ( 1505 PWs) bands (ev): -36.9494 -36.9494 -18.1993 -18.1993 -17.8303 -17.8303 -17.8098 -17.8098 5.1256 5.1256 5.5399 5.5399 5.5507 5.5507 8.7606 8.7606 8.7638 8.7639 k = 0.2302 0.3255 0.5638 ( 1505 PWs) bands (ev): -36.9493 -36.9493 -18.1993 -18.1993 -17.8290 -17.8290 -17.8117 -17.8117 5.1944 5.1944 5.5193 5.5193 5.5303 5.5303 8.7646 8.7646 8.7673 8.7673 k = 0.2341 0.3311 0.5735 ( 1511 PWs) bands (ev): -36.9493 -36.9493 -18.1993 -18.1993 -17.8276 -17.8276 -17.8136 -17.8136 5.2567 5.2567 5.4997 5.4997 5.5109 5.5109 8.7680 8.7680 8.7701 8.7701 k = 0.2381 0.3367 0.5832 ( 1508 PWs) bands (ev): -36.9493 -36.9493 -18.1993 -18.1993 -17.8260 -17.8260 -17.8154 -17.8154 5.3122 5.3122 5.4811 5.4811 5.4925 5.4925 8.7707 8.7714 8.7723 8.8461 k = 0.2421 0.3423 0.5929 ( 1508 PWs) bands (ev): -36.9493 -36.9493 -18.1993 -18.1993 -17.8244 -17.8244 -17.8173 -17.8173 5.3603 5.3603 5.4637 5.4637 5.4751 5.4751 8.7727 8.7729 8.7738 8.8213 k = 0.2460 0.3479 0.6027 ( 1508 PWs) bands (ev): -36.9493 -36.9493 -18.1993 -18.1993 -17.8227 -17.8227 -17.8191 -17.8191 5.4006 5.4006 5.4479 5.4479 5.4586 5.4586 8.7741 8.7745 8.7746 8.8066 k = 0.2500 0.3536 0.6124 ( 1508 PWs) bands (ev): -36.9493 -36.9493 -18.1993 -18.1993 -17.8209 -17.8209 -17.8209 -17.8209 5.4237 5.4237 5.4430 5.4430 5.4430 5.4430 8.7747 8.7747 8.8018 8.8018 k = 0.2500 0.3536 0.6124 ( 1508 PWs) bands (ev): -36.9493 -36.9493 -18.1993 -18.1993 -17.8209 -17.8209 -17.8209 -17.8209 5.4237 5.4237 5.4430 5.4430 5.4430 5.4430 8.7747 8.7747 8.8018 8.8018 k = 0.2540 0.3423 0.6124 ( 1508 PWs) bands (ev): -36.9493 -36.9493 -18.1993 -18.1993 -17.8227 -17.8227 -17.8191 -17.8191 5.4135 5.4135 5.4282 5.4282 5.4654 5.4654 8.7741 8.7745 8.8064 8.8064 k = 0.2579 0.3311 0.6124 ( 1508 PWs) bands (ev): -36.9493 -36.9493 -18.1993 -18.1993 -17.8245 -17.8245 -17.8172 -17.8172 5.4000 5.4000 5.4144 5.4144 5.4854 5.4854 8.7726 8.7736 8.7738 8.8197 k = 0.2619 0.3199 0.6124 ( 1508 PWs) bands (ev): -36.9493 -36.9493 -18.1994 -18.1994 -17.8262 -17.8262 -17.8153 -17.8153 5.3870 5.3870 5.4014 5.4014 5.4999 5.4999 8.7704 8.7704 8.7721 8.7721 k = 0.2659 0.3087 0.6124 ( 1508 PWs) bands (ev): -36.9493 -36.9493 -18.1994 -18.1994 -17.8279 -17.8279 -17.8134 -17.8134 5.3746 5.3746 5.3891 5.3891 5.5093 5.5093 8.7673 8.7673 8.7695 8.7695 k = 0.2698 0.2974 0.6124 ( 1511 PWs) bands (ev): -36.9493 -36.9493 -18.1995 -18.1995 -17.8296 -17.8296 -17.8115 -17.8115 5.3630 5.3630 5.3777 5.3777 5.5141 5.5141 8.7632 8.7632 8.7660 8.7660 k = 0.2738 0.2862 0.6124 ( 1505 PWs) bands (ev): -36.9493 -36.9493 -18.1996 -18.1996 -17.8312 -17.8312 -17.8095 -17.8095 5.3522 5.3522 5.3670 5.3670 5.5152 5.5152 8.7584 8.7584 8.7618 8.7618 k = 0.2778 0.2750 0.6124 ( 1505 PWs) bands (ev): -36.9493 -36.9493 -18.1997 -18.1997 -17.8328 -17.8328 -17.8077 -17.8077 5.3421 5.3421 5.3571 5.3571 5.5132 5.5132 8.7525 8.7525 8.7565 8.7565 k = 0.2817 0.2638 0.6124 ( 1499 PWs) bands (ev): -36.9492 -36.9492 -18.1998 -18.1998 -17.8344 -17.8344 -17.8058 -17.8058 5.3327 5.3327 5.3479 5.3479 5.5091 5.5091 8.7457 8.7457 8.7502 8.7502 k = 0.2857 0.2525 0.6124 ( 1499 PWs) bands (ev): -36.9492 -36.9492 -18.2000 -18.2000 -17.8359 -17.8359 -17.8040 -17.8040 5.3240 5.3240 5.3393 5.3393 5.5034 5.5034 8.7379 8.7379 8.7429 8.7429 k = 0.2897 0.2413 0.6124 ( 1502 PWs) bands (ev): -36.9492 -36.9492 -18.2003 -18.2003 -17.8374 -17.8374 -17.8024 -17.8024 5.3160 5.3160 5.3314 5.3314 5.4969 5.4969 8.7290 8.7290 8.7345 8.7345 k = 0.2937 0.2301 0.6124 ( 1502 PWs) bands (ev): -36.9492 -36.9492 -18.2005 -18.2005 -17.8388 -17.8388 -17.8008 -17.8008 5.3086 5.3086 5.3241 5.3241 5.4902 5.4902 8.7192 8.7192 8.7251 8.7251 k = 0.2976 0.2189 0.6124 ( 1502 PWs) bands (ev): -36.9491 -36.9491 -18.2008 -18.2008 -17.8401 -17.8401 -17.7993 -17.7993 5.3018 5.3018 5.3174 5.3174 5.4839 5.4839 8.7083 8.7083 8.7146 8.7146 k = 0.3016 0.2076 0.6124 ( 1502 PWs) bands (ev): -36.9491 -36.9491 -18.2011 -18.2011 -17.8414 -17.8414 -17.7979 -17.7979 5.2956 5.2956 5.3113 5.3113 5.4785 5.4785 8.6964 8.6964 8.7032 8.7032 k = 0.3056 0.1964 0.6124 ( 1514 PWs) bands (ev): -36.9490 -36.9490 -18.2015 -18.2015 -17.8428 -17.8428 -17.7967 -17.7967 5.2899 5.2899 5.3056 5.3056 5.4744 5.4744 8.6835 8.6835 8.6907 8.6907 k = 0.3095 0.1852 0.6124 ( 1514 PWs) bands (ev): -36.9490 -36.9490 -18.2019 -18.2019 -17.8440 -17.8440 -17.7956 -17.7956 5.2847 5.2847 5.3005 5.3005 5.4721 5.4721 8.6697 8.6697 8.6773 8.6773 k = 0.3135 0.1740 0.6124 ( 1514 PWs) bands (ev): -36.9489 -36.9489 -18.2023 -18.2023 -17.8452 -17.8452 -17.7946 -17.7946 5.2801 5.2801 5.2959 5.2959 5.4720 5.4720 8.6551 8.6551 8.6630 8.6630 k = 0.3175 0.1627 0.6124 ( 1505 PWs) bands (ev): -36.9488 -36.9488 -18.2026 -18.2026 -17.8462 -17.8462 -17.7937 -17.7937 5.2759 5.2759 5.2917 5.2917 5.4743 5.4743 8.6398 8.6398 8.6480 8.6480 k = 0.3214 0.1515 0.6124 ( 1505 PWs) bands (ev): -36.9487 -36.9487 -18.2031 -18.2031 -17.8473 -17.8473 -17.7931 -17.7931 5.2721 5.2721 5.2878 5.2878 5.4793 5.4793 8.6238 8.6238 8.6323 8.6323 k = 0.3254 0.1403 0.6124 ( 1499 PWs) bands (ev): -36.9485 -36.9485 -18.2035 -18.2035 -17.8482 -17.8482 -17.7926 -17.7926 5.2687 5.2687 5.2844 5.2844 5.4872 5.4872 8.6072 8.6072 8.6159 8.6159 k = 0.3294 0.1291 0.6124 ( 1499 PWs) bands (ev): -36.9484 -36.9484 -18.2040 -18.2040 -17.8491 -17.8491 -17.7923 -17.7923 5.2657 5.2657 5.2812 5.2812 5.4983 5.4983 8.5901 8.5901 8.5991 8.5991 k = 0.3333 0.1179 0.6124 ( 1499 PWs) bands (ev): -36.9482 -36.9482 -18.2045 -18.2045 -17.8500 -17.8500 -17.7922 -17.7922 5.2629 5.2629 5.2783 5.2783 5.5128 5.5128 8.5727 8.5727 8.5819 8.5819 k = 0.3373 0.1066 0.6124 ( 1499 PWs) bands (ev): -36.9481 -36.9481 -18.2051 -18.2051 -17.8508 -17.8508 -17.7922 -17.7922 5.2604 5.2604 5.2757 5.2757 5.5307 5.5307 8.5551 8.5551 8.5645 8.5645 k = 0.3413 0.0954 0.6124 ( 1499 PWs) bands (ev): -36.9479 -36.9479 -18.2056 -18.2056 -17.8515 -17.8515 -17.7925 -17.7925 5.2581 5.2581 5.2733 5.2733 5.5522 5.5522 8.5375 8.5375 8.5471 8.5471 k = 0.3452 0.0842 0.6124 ( 1487 PWs) bands (ev): -36.9477 -36.9477 -18.2061 -18.2061 -17.8522 -17.8522 -17.7928 -17.7928 5.2561 5.2561 5.2710 5.2710 5.5776 5.5776 8.5201 8.5202 8.5299 8.5299 k = 0.3492 0.0730 0.6124 ( 1487 PWs) bands (ev): -36.9475 -36.9475 -18.2067 -18.2067 -17.8529 -17.8529 -17.7934 -17.7934 5.2541 5.2541 5.2688 5.2688 5.6067 5.6067 8.5030 8.5030 8.5130 8.5130 k = 0.3532 0.0617 0.6124 ( 1496 PWs) bands (ev): -36.9473 -36.9473 -18.2074 -18.2074 -17.8535 -17.8535 -17.7943 -17.7943 5.2523 5.2523 5.2667 5.2667 5.6397 5.6397 8.4862 8.4862 8.4963 8.4963 k = 0.3571 0.0505 0.6124 ( 1496 PWs) bands (ev): -36.9470 -36.9470 -18.2081 -18.2081 -17.8540 -17.8540 -17.7952 -17.7952 5.2506 5.2506 5.2647 5.2647 5.6766 5.6766 8.4701 8.4701 8.4804 8.4804 k = 0.3611 0.0393 0.6124 ( 1496 PWs) bands (ev): -36.9468 -36.9468 -18.2087 -18.2087 -17.8545 -17.8545 -17.7964 -17.7964 5.2488 5.2488 5.2627 5.2627 5.7176 5.7176 8.4548 8.4548 8.4653 8.4653 k = 0.3651 0.0281 0.6124 ( 1496 PWs) bands (ev): -36.9465 -36.9465 -18.2094 -18.2094 -17.8549 -17.8549 -17.7976 -17.7976 5.2471 5.2471 5.2606 5.2606 5.7625 5.7625 8.4405 8.4405 8.4512 8.4512 k = 0.3690 0.0168 0.6124 ( 1502 PWs) bands (ev): -36.9463 -36.9463 -18.2101 -18.2101 -17.8553 -17.8553 -17.7991 -17.7991 5.2453 5.2453 5.2584 5.2584 5.8115 5.8115 8.4272 8.4272 8.4382 8.4382 k = 0.3730 0.0056 0.6124 ( 1505 PWs) bands (ev): -36.9460 -36.9460 -18.2109 -18.2109 -17.8557 -17.8557 -17.8007 -17.8007 5.2434 5.2434 5.2561 5.2561 5.8646 5.8646 8.4153 8.4153 8.4264 8.4264 k = 0.3770-0.0056 0.6124 ( 1505 PWs) bands (ev): -36.9457 -36.9457 -18.2116 -18.2116 -17.8559 -17.8559 -17.8025 -17.8025 5.2414 5.2414 5.2537 5.2537 5.9217 5.9217 8.4048 8.4048 8.4161 8.4161 k = 0.3810-0.0168 0.6124 ( 1496 PWs) bands (ev): -36.9454 -36.9454 -18.2123 -18.2123 -17.8561 -17.8561 -17.8042 -17.8042 5.2393 5.2393 5.2511 5.2511 5.9828 5.9828 8.3959 8.3959 8.4075 8.4075 k = 0.3849-0.0281 0.6124 ( 1496 PWs) bands (ev): -36.9451 -36.9451 -18.2131 -18.2131 -17.8563 -17.8563 -17.8062 -17.8062 5.2370 5.2370 5.2484 5.2484 6.0480 6.0480 8.3886 8.3886 8.4005 8.4005 k = 0.3889-0.0393 0.6124 ( 1496 PWs) bands (ev): -36.9448 -36.9448 -18.2139 -18.2139 -17.8565 -17.8565 -17.8082 -17.8082 5.2345 5.2345 5.2454 5.2454 6.1171 6.1171 8.3832 8.3832 8.3953 8.3954 k = 0.3929-0.0505 0.6124 ( 1484 PWs) bands (ev): -36.9445 -36.9445 -18.2146 -18.2146 -17.8565 -17.8565 -17.8103 -17.8103 5.2318 5.2318 5.2422 5.2422 6.1902 6.1902 8.3797 8.3797 8.3922 8.3922 k = 0.3968-0.0617 0.6124 ( 1490 PWs) bands (ev): -36.9442 -36.9442 -18.2154 -18.2154 -17.8566 -17.8566 -17.8126 -17.8126 5.2289 5.2289 5.2387 5.2387 6.2672 6.2672 8.3781 8.3782 8.3909 8.3909 k = 0.4008-0.0730 0.6124 ( 1484 PWs) bands (ev): -36.9438 -36.9438 -18.2162 -18.2162 -17.8566 -17.8566 -17.8148 -17.8148 5.2257 5.2257 5.2350 5.2350 6.3480 6.3480 8.3789 8.3789 8.3920 8.3920 k = 0.4048-0.0842 0.6124 ( 1496 PWs) bands (ev): -36.9435 -36.9435 -18.2171 -18.2171 -17.8567 -17.8567 -17.8172 -17.8172 5.2223 5.2223 5.2310 5.2310 6.4325 6.4325 8.3816 8.3816 8.3950 8.3950 k = 0.4087-0.0954 0.6124 ( 1496 PWs) bands (ev): -36.9432 -36.9432 -18.2180 -18.2180 -17.8567 -17.8567 -17.8195 -17.8195 5.2187 5.2187 5.2269 5.2269 6.5207 6.5207 8.3867 8.3868 8.4005 8.4005 k = 0.4127-0.1066 0.6124 ( 1490 PWs) bands (ev): -36.9429 -36.9429 -18.2188 -18.2188 -17.8566 -17.8566 -17.8219 -17.8219 5.2149 5.2149 5.2225 5.2225 6.6124 6.6124 8.3943 8.3943 8.4084 8.4084 k = 0.4167-0.1179 0.6124 ( 1490 PWs) bands (ev): -36.9426 -36.9426 -18.2196 -18.2196 -17.8565 -17.8565 -17.8242 -17.8242 5.2108 5.2108 5.2179 5.2179 6.7077 6.7077 8.4041 8.4041 8.4186 8.4186 k = 0.4206-0.1291 0.6124 ( 1490 PWs) bands (ev): -36.9423 -36.9423 -18.2205 -18.2205 -17.8565 -17.8565 -17.8266 -17.8266 5.2066 5.2066 5.2132 5.2132 6.8063 6.8063 8.4163 8.4163 8.4312 8.4312 k = 0.4246-0.1403 0.6124 ( 1497 PWs) bands (ev): -36.9420 -36.9420 -18.2213 -18.2213 -17.8564 -17.8564 -17.8290 -17.8290 5.2022 5.2022 5.2082 5.2082 6.9081 6.9081 8.4308 8.4308 8.4462 8.4462 k = 0.4286-0.1515 0.6124 ( 1494 PWs) bands (ev): -36.9417 -36.9417 -18.2222 -18.2222 -17.8563 -17.8563 -17.8312 -17.8312 5.1977 5.1977 5.2032 5.2032 7.0129 7.0129 8.4479 8.4479 8.4636 8.4636 k = 0.4325-0.1627 0.6124 ( 1494 PWs) bands (ev): -36.9414 -36.9414 -18.2230 -18.2230 -17.8562 -17.8562 -17.8334 -17.8334 5.1931 5.1931 5.1981 5.1981 7.1208 7.1208 8.4673 8.4673 8.4834 8.4834 k = 0.4365-0.1740 0.6124 ( 1494 PWs) bands (ev): -36.9411 -36.9411 -18.2238 -18.2238 -17.8560 -17.8560 -17.8356 -17.8356 5.1885 5.1885 5.1929 5.1929 7.2313 7.2313 8.4891 8.4891 8.5056 8.5057 k = 0.4405-0.1852 0.6124 ( 1488 PWs) bands (ev): -36.9408 -36.9408 -18.2245 -18.2245 -17.8559 -17.8559 -17.8377 -17.8377 5.1839 5.1839 5.1878 5.1878 7.3444 7.3444 8.5132 8.5132 8.5302 8.5302 k = 0.4444-0.1964 0.6124 ( 1488 PWs) bands (ev): -36.9405 -36.9405 -18.2253 -18.2253 -17.8557 -17.8557 -17.8397 -17.8397 5.1793 5.1793 5.1827 5.1827 7.4599 7.4599 8.5396 8.5396 8.5571 8.5571 k = 0.4484-0.2076 0.6124 ( 1488 PWs) bands (ev): -36.9403 -36.9403 -18.2260 -18.2260 -17.8556 -17.8556 -17.8416 -17.8416 5.1747 5.1747 5.1777 5.1777 7.5774 7.5774 8.5683 8.5683 8.5862 8.5862 k = 0.4524-0.2189 0.6124 ( 1488 PWs) bands (ev): -36.9400 -36.9400 -18.2268 -18.2268 -17.8554 -17.8554 -17.8434 -17.8434 5.1702 5.1702 5.1728 5.1728 7.6968 7.6968 8.5990 8.5990 8.6174 8.6174 k = 0.4563-0.2301 0.6124 ( 1494 PWs) bands (ev): -36.9398 -36.9398 -18.2275 -18.2275 -17.8553 -17.8553 -17.8452 -17.8452 5.1660 5.1660 5.1681 5.1681 7.8176 7.8176 8.6318 8.6318 8.6507 8.6507 k = 0.4603-0.2413 0.6124 ( 1488 PWs) bands (ev): -36.9396 -36.9396 -18.2281 -18.2281 -17.8551 -17.8551 -17.8467 -17.8467 5.1619 5.1619 5.1637 5.1637 7.9396 7.9396 8.6666 8.6666 8.6861 8.6861 k = 0.4643-0.2525 0.6124 ( 1488 PWs) bands (ev): -36.9394 -36.9394 -18.2286 -18.2286 -17.8550 -17.8550 -17.8482 -17.8482 5.1581 5.1581 5.1595 5.1595 8.0625 8.0625 8.7031 8.7031 8.7232 8.7232 k = 0.4683-0.2638 0.6124 ( 1482 PWs) bands (ev): -36.9392 -36.9392 -18.2291 -18.2291 -17.8549 -17.8549 -17.8494 -17.8494 5.1546 5.1546 5.1557 5.1557 8.1856 8.1856 8.7412 8.7412 8.7620 8.7620 k = 0.4722-0.2750 0.6124 ( 1482 PWs) bands (ev): -36.9391 -36.9391 -18.2296 -18.2296 -17.8547 -17.8547 -17.8506 -17.8506 5.1513 5.1513 5.1522 5.1522 8.3086 8.3086 8.7807 8.7807 8.8023 8.8023 k = 0.4762-0.2862 0.6124 ( 1476 PWs) bands (ev): -36.9389 -36.9389 -18.2300 -18.2300 -17.8546 -17.8546 -17.8516 -17.8516 5.1485 5.1485 5.1492 5.1492 8.4309 8.4309 8.8212 8.8212 8.8438 8.8438 k = 0.4802-0.2974 0.6124 ( 1470 PWs) bands (ev): -36.9388 -36.9388 -18.2303 -18.2303 -17.8545 -17.8545 -17.8524 -17.8524 5.1461 5.1461 5.1465 5.1465 8.5515 8.5515 8.8624 8.8624 8.8861 8.8861 k = 0.4841-0.3087 0.6124 ( 1464 PWs) bands (ev): -36.9387 -36.9387 -18.2306 -18.2306 -17.8545 -17.8545 -17.8530 -17.8530 5.1440 5.1440 5.1443 5.1443 8.6696 8.6696 8.9034 8.9034 8.9285 8.9285 k = 0.4881-0.3199 0.6124 ( 1464 PWs) bands (ev): -36.9386 -36.9386 -18.2308 -18.2308 -17.8544 -17.8544 -17.8536 -17.8536 5.1424 5.1424 5.1425 5.1425 8.7830 8.7830 8.9433 8.9433 8.9699 8.9699 k = 0.4921-0.3311 0.6124 ( 1464 PWs) bands (ev): -36.9386 -36.9386 -18.2310 -18.2310 -17.8544 -17.8544 -17.8540 -17.8540 5.1412 5.1412 5.1413 5.1413 8.8874 8.8874 8.9810 8.9810 9.0080 9.0080 k = 0.4960-0.3423 0.6124 ( 1464 PWs) bands (ev): -36.9385 -36.9385 -18.2311 -18.2311 -17.8543 -17.8543 -17.8542 -17.8542 5.1405 5.1405 5.1405 5.1405 8.9661 8.9661 9.0197 9.0197 9.0375 9.0375 k = 0.5000-0.3536 0.6124 ( 1464 PWs) bands (ev): -36.9385 -36.9385 -18.2312 -18.2312 -17.8543 -17.8543 -17.8543 -17.8543 5.1403 5.1403 5.1403 5.1403 8.9905 8.9905 9.0494 9.0494 9.0494 9.0494 k = 0.2500 0.3536 0.6124 ( 1508 PWs) bands (ev): -36.9493 -36.9493 -18.1993 -18.1993 -17.8209 -17.8209 -17.8209 -17.8209 5.4237 5.4237 5.4430 5.4430 5.4430 5.4430 8.7747 8.7747 8.8018 8.8018 k = 0.2431 0.3437 0.6124 ( 1508 PWs) bands (ev): -36.9493 -36.9493 -18.1993 -18.1993 -17.8227 -17.8227 -17.8191 -17.8191 5.4074 5.4074 5.4340 5.4340 5.4656 5.4656 8.7739 8.7739 8.7747 8.7747 k = 0.2361 0.3339 0.6124 ( 1508 PWs) bands (ev): -36.9493 -36.9493 -18.1993 -18.1993 -17.8245 -17.8245 -17.8172 -17.8172 5.3834 5.3834 5.4227 5.4227 5.4931 5.4931 8.7713 8.7713 8.7745 8.7746 k = 0.2292 0.3241 0.6124 ( 1508 PWs) bands (ev): -36.9493 -36.9493 -18.1993 -18.1993 -17.8262 -17.8262 -17.8153 -17.8153 5.3597 5.3597 5.4048 5.4048 5.5221 5.5221 8.7665 8.7665 8.7740 8.7740 k = 0.2222 0.3143 0.6124 ( 1512 PWs) bands (ev): -36.9493 -36.9493 -18.1994 -18.1994 -17.8279 -17.8279 -17.8134 -17.8134 5.3368 5.3368 5.3804 5.3804 5.5523 5.5523 8.7596 8.7596 8.7734 8.7734 k = 0.2153 0.3044 0.6124 ( 1510 PWs) bands (ev): -36.9493 -36.9493 -18.1994 -18.1994 -17.8295 -17.8295 -17.8114 -17.8114 5.3147 5.3147 5.3501 5.3501 5.5835 5.5835 8.7509 8.7510 8.7726 8.7726 k = 0.2083 0.2946 0.6124 ( 1502 PWs) bands (ev): -36.9493 -36.9493 -18.1994 -18.1994 -17.8310 -17.8310 -17.8094 -17.8094 5.2931 5.2931 5.3152 5.3152 5.6156 5.6156 8.7405 8.7405 8.7717 8.7717 k = 0.2014 0.2848 0.6124 ( 1502 PWs) bands (ev): -36.9493 -36.9493 -18.1995 -18.1995 -17.8325 -17.8325 -17.8074 -17.8074 5.2670 5.2670 5.2811 5.2811 5.6485 5.6485 8.7285 8.7285 8.7707 8.7707 k = 0.1944 0.2750 0.6124 ( 1504 PWs) bands (ev): -36.9494 -36.9494 -18.1996 -18.1996 -17.8339 -17.8339 -17.8054 -17.8054 5.2261 5.2261 5.2588 5.2588 5.6822 5.6822 8.7150 8.7151 8.7694 8.7695 k = 0.1875 0.2652 0.6124 ( 1500 PWs) bands (ev): -36.9494 -36.9494 -18.1997 -18.1997 -17.8352 -17.8352 -17.8034 -17.8034 5.1790 5.1790 5.2407 5.2407 5.7166 5.7166 8.7004 8.7004 8.7682 8.7682 k = 0.1806 0.2553 0.6124 ( 1504 PWs) bands (ev): -36.9494 -36.9494 -18.1998 -18.1998 -17.8365 -17.8365 -17.8015 -17.8015 5.1288 5.1288 5.2241 5.2241 5.7516 5.7516 8.6847 8.6847 8.7667 8.7667 k = 0.1736 0.2455 0.6124 ( 1504 PWs) bands (ev): -36.9494 -36.9494 -18.1999 -18.1999 -17.8378 -17.8378 -17.7995 -17.7995 5.0765 5.0765 5.2087 5.2087 5.7871 5.7871 8.6681 8.6681 8.7651 8.7651 k = 0.1667 0.2357 0.6124 ( 1504 PWs) bands (ev): -36.9495 -36.9495 -18.2000 -18.2000 -17.8389 -17.8389 -17.7976 -17.7976 5.0228 5.0228 5.1943 5.1943 5.8230 5.8230 8.6509 8.6509 8.7634 8.7634 k = 0.1597 0.2259 0.6124 ( 1502 PWs) bands (ev): -36.9495 -36.9495 -18.2001 -18.2001 -17.8400 -17.8400 -17.7956 -17.7956 4.9683 4.9683 5.1810 5.1810 5.8592 5.8592 8.6331 8.6331 8.7617 8.7617 k = 0.1528 0.2161 0.6124 ( 1506 PWs) bands (ev): -36.9495 -36.9495 -18.2003 -18.2003 -17.8410 -17.8410 -17.7938 -17.7938 4.9134 4.9134 5.1686 5.1686 5.8956 5.8956 8.6150 8.6150 8.7597 8.7597 k = 0.1458 0.2062 0.6124 ( 1498 PWs) bands (ev): -36.9496 -36.9496 -18.2004 -18.2004 -17.8419 -17.8419 -17.7919 -17.7919 4.8588 4.8588 5.1572 5.1572 5.9320 5.9320 8.5967 8.5967 8.7580 8.7580 k = 0.1389 0.1964 0.6124 ( 1498 PWs) bands (ev): -36.9496 -36.9496 -18.2005 -18.2005 -17.8428 -17.8428 -17.7901 -17.7901 4.8046 4.8046 5.1467 5.1467 5.9683 5.9683 8.5784 8.5784 8.7560 8.7561 k = 0.1319 0.1866 0.6124 ( 1500 PWs) bands (ev): -36.9496 -36.9496 -18.2007 -18.2007 -17.8436 -17.8436 -17.7883 -17.7883 4.7514 4.7514 5.1370 5.1370 6.0045 6.0045 8.5601 8.5601 8.7541 8.7541 k = 0.1250 0.1768 0.6124 ( 1500 PWs) bands (ev): -36.9497 -36.9497 -18.2009 -18.2009 -17.8444 -17.8444 -17.7866 -17.7866 4.6994 4.6994 5.1282 5.1282 6.0403 6.0403 8.5421 8.5421 8.7521 8.7521 k = 0.1181 0.1670 0.6124 ( 1500 PWs) bands (ev): -36.9497 -36.9497 -18.2010 -18.2010 -17.8451 -17.8451 -17.7850 -17.7850 4.6489 4.6489 5.1202 5.1202 6.0755 6.0755 8.5245 8.5245 8.7502 8.7502 k = 0.1111 0.1571 0.6124 ( 1500 PWs) bands (ev): -36.9498 -36.9498 -18.2012 -18.2012 -17.8457 -17.8457 -17.7834 -17.7834 4.6002 4.6002 5.1129 5.1129 6.1101 6.1101 8.5073 8.5073 8.7482 8.7482 k = 0.1042 0.1473 0.6124 ( 1500 PWs) bands (ev): -36.9498 -36.9498 -18.2013 -18.2013 -17.8463 -17.8463 -17.7819 -17.7819 4.5535 4.5535 5.1063 5.1063 6.1438 6.1438 8.4906 8.4906 8.7463 8.7463 k = 0.0972 0.1375 0.6124 ( 1502 PWs) bands (ev): -36.9498 -36.9498 -18.2015 -18.2015 -17.8468 -17.8468 -17.7805 -17.7805 4.5090 4.5090 5.1004 5.1004 6.1765 6.1765 8.4747 8.4747 8.7444 8.7444 k = 0.0903 0.1277 0.6124 ( 1502 PWs) bands (ev): -36.9499 -36.9499 -18.2017 -18.2017 -17.8473 -17.8473 -17.7791 -17.7791 4.4669 4.4669 5.0951 5.0951 6.2079 6.2079 8.4595 8.4595 8.7426 8.7426 k = 0.0833 0.1179 0.6124 ( 1490 PWs) bands (ev): -36.9499 -36.9499 -18.2017 -18.2017 -17.8476 -17.8476 -17.7777 -17.7777 4.4274 4.4274 5.0903 5.0903 6.2381 6.2381 8.4452 8.4452 8.7410 8.7410 k = 0.0764 0.1080 0.6124 ( 1498 PWs) bands (ev): -36.9499 -36.9499 -18.2019 -18.2019 -17.8481 -17.8481 -17.7766 -17.7766 4.3905 4.3905 5.0862 5.0862 6.2666 6.2666 8.4317 8.4317 8.7393 8.7393 k = 0.0694 0.0982 0.6124 ( 1502 PWs) bands (ev): -36.9500 -36.9500 -18.2021 -18.2021 -17.8484 -17.8484 -17.7755 -17.7755 4.3565 4.3565 5.0825 5.0825 6.2934 6.2934 8.4192 8.4192 8.7376 8.7376 k = 0.0625 0.0884 0.6124 ( 1502 PWs) bands (ev): -36.9500 -36.9500 -18.2022 -18.2022 -17.8487 -17.8487 -17.7745 -17.7745 4.3254 4.3254 5.0793 5.0793 6.3182 6.3182 8.4077 8.4077 8.7362 8.7362 k = 0.0556 0.0786 0.6124 ( 1494 PWs) bands (ev): -36.9500 -36.9500 -18.2023 -18.2023 -17.8489 -17.8489 -17.7735 -17.7735 4.2974 4.2974 5.0765 5.0765 6.3411 6.3411 8.3974 8.3974 8.7349 8.7349 k = 0.0486 0.0687 0.6124 ( 1502 PWs) bands (ev): -36.9501 -36.9501 -18.2025 -18.2025 -17.8492 -17.8492 -17.7727 -17.7727 4.2725 4.2725 5.0742 5.0742 6.3615 6.3615 8.3881 8.3881 8.7337 8.7337 k = 0.0417 0.0589 0.6124 ( 1500 PWs) bands (ev): -36.9501 -36.9501 -18.2026 -18.2026 -17.8493 -17.8493 -17.7720 -17.7720 4.2507 4.2507 5.0722 5.0722 6.3796 6.3796 8.3800 8.3800 8.7326 8.7326 k = 0.0347 0.0491 0.6124 ( 1504 PWs) bands (ev): -36.9501 -36.9501 -18.2027 -18.2027 -17.8495 -17.8495 -17.7714 -17.7714 4.2322 4.2322 5.0705 5.0705 6.3952 6.3952 8.3730 8.3730 8.7317 8.7317 k = 0.0278 0.0393 0.6124 ( 1500 PWs) bands (ev): -36.9501 -36.9501 -18.2027 -18.2027 -17.8496 -17.8496 -17.7709 -17.7709 4.2170 4.2170 5.0692 5.0692 6.4082 6.4082 8.3673 8.3673 8.7310 8.7310 k = 0.0208 0.0295 0.6124 ( 1500 PWs) bands (ev): -36.9501 -36.9501 -18.2028 -18.2028 -17.8497 -17.8497 -17.7705 -17.7705 4.2051 4.2051 5.0682 5.0682 6.4183 6.4183 8.3628 8.3628 8.7304 8.7304 k = 0.0139 0.0196 0.6124 ( 1504 PWs) bands (ev): -36.9501 -36.9501 -18.2028 -18.2028 -17.8498 -17.8498 -17.7703 -17.7703 4.1966 4.1966 5.0675 5.0675 6.4256 6.4256 8.3596 8.3596 8.7300 8.7300 k = 0.0069 0.0098 0.6124 ( 1508 PWs) bands (ev): -36.9501 -36.9501 -18.2029 -18.2029 -17.8499 -17.8499 -17.7701 -17.7701 4.1915 4.1915 5.0671 5.0671 6.4300 6.4300 8.3577 8.3577 8.7297 8.7297 k = 0.0000 0.0000 0.6124 ( 1508 PWs) bands (ev): -36.9501 -36.9501 -18.2029 -18.2029 -17.8499 -17.8499 -17.7701 -17.7701 4.1898 4.1898 5.0670 5.0670 6.4315 6.4315 8.3571 8.3571 8.7296 8.7296 Writing output data file Ca.save init_run : 0.09s CPU 0.25s WALL ( 1 calls) electrons : 34.84s CPU 37.48s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.03s WALL ( 1 calls) potinit : 0.00s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 34.84s CPU 37.48s 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 : 0.02s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 342 calls) cegterg : 33.32s CPU 33.98s WALL ( 658 calls) Called by sum_band: Called by *egterg: h_psi : 13.72s CPU 13.94s WALL ( 9654 calls) s_psi : 0.40s CPU 0.45s WALL ( 9654 calls) g_psi : 0.03s CPU 0.04s WALL ( 8654 calls) cdiaghg : 17.06s CPU 17.53s WALL ( 8996 calls) cegterg:over : 0.98s CPU 1.07s WALL ( 8654 calls) cegterg:upda : 0.98s CPU 0.89s WALL ( 8654 calls) cegterg:last : 0.38s CPU 0.47s WALL ( 1710 calls) cdiaghg:chol : 0.92s CPU 0.96s WALL ( 8996 calls) cdiaghg:inve : 0.21s CPU 0.21s WALL ( 8996 calls) cdiaghg:para : 1.28s CPU 1.29s WALL ( 17992 calls) Called by h_psi: h_psi:vloc : 12.74s CPU 12.80s WALL ( 9654 calls) h_psi:vnl : 0.94s CPU 1.11s WALL ( 9654 calls) add_vuspsi : 0.47s CPU 0.55s WALL ( 9654 calls) General routines calbec : 0.47s CPU 0.53s WALL ( 9654 calls) fft : 0.01s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 11.70s CPU 11.80s WALL ( 366208 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.14s WALL ( 684 calls) Parallel routines fft_scatter : 7.30s CPU 7.37s WALL ( 366231 calls) PWSCF : 0m40.20s CPU 1m18.80s WALL This run was terminated on: 16:15:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=