Program PWSCF v.5.1.1 starts on 11Oct2015 at 0: 2:31 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./KNO3.save/ file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 20 5 1039 455 70 Max 35 21 6 1043 469 76 Sum 1677 969 287 49981 22105 3571 bravais-lattice index = 14 lattice parameter (alat) = 8.1262 a.u. unit-cell volume = 507.3932 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.126203 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.202020 celldm(5)= 0.202020 celldm(6)= 0.202020 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.202020 0.979381 0.000000 ) a(3) = ( 0.202020 0.164602 0.965450 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.206273 -0.174082 ) b(2) = ( 0.000000 1.021053 -0.174082 ) b(3) = ( 0.000000 0.000000 1.035786 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /home/autes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 302 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033113 k( 2) = ( 0.0131579 -0.0027141 -0.0022905), wk = 0.0033113 k( 3) = ( 0.0263158 -0.0054282 -0.0045811), wk = 0.0033113 k( 4) = ( 0.0394737 -0.0081424 -0.0068717), wk = 0.0033113 k( 5) = ( 0.0526316 -0.0108565 -0.0091622), wk = 0.0033113 k( 6) = ( 0.0657895 -0.0135706 -0.0114528), wk = 0.0033113 k( 7) = ( 0.0789474 -0.0162847 -0.0137433), wk = 0.0033113 k( 8) = ( 0.0921053 -0.0189989 -0.0160339), wk = 0.0033113 k( 9) = ( 0.1052632 -0.0217130 -0.0183244), wk = 0.0033113 k( 10) = ( 0.1184210 -0.0244271 -0.0206150), wk = 0.0033113 k( 11) = ( 0.1315790 -0.0271412 -0.0229055), wk = 0.0033113 k( 12) = ( 0.1447368 -0.0298554 -0.0251961), wk = 0.0033113 k( 13) = ( 0.1578947 -0.0325695 -0.0274866), wk = 0.0033113 k( 14) = ( 0.1710526 -0.0352836 -0.0297772), wk = 0.0033113 k( 15) = ( 0.1842105 -0.0379977 -0.0320677), wk = 0.0033113 k( 16) = ( 0.1973684 -0.0407119 -0.0343583), wk = 0.0033113 k( 17) = ( 0.2105263 -0.0434260 -0.0366488), wk = 0.0033113 k( 18) = ( 0.2236842 -0.0461401 -0.0389394), wk = 0.0033113 k( 19) = ( 0.2368421 -0.0488542 -0.0412299), wk = 0.0033113 k( 20) = ( 0.2500000 -0.0515684 -0.0435205), wk = 0.0033113 k( 21) = ( 0.2631579 -0.0542825 -0.0458110), wk = 0.0033113 k( 22) = ( 0.2763158 -0.0569966 -0.0481016), wk = 0.0033113 k( 23) = ( 0.2894737 -0.0597107 -0.0503921), wk = 0.0033113 k( 24) = ( 0.3026316 -0.0624249 -0.0526827), wk = 0.0033113 k( 25) = ( 0.3157895 -0.0651390 -0.0549732), wk = 0.0033113 k( 26) = ( 0.3289474 -0.0678531 -0.0572638), wk = 0.0033113 k( 27) = ( 0.3421053 -0.0705672 -0.0595543), wk = 0.0033113 k( 28) = ( 0.3552632 -0.0732814 -0.0618449), wk = 0.0033113 k( 29) = ( 0.3684211 -0.0759955 -0.0641354), wk = 0.0033113 k( 30) = ( 0.3815789 -0.0787096 -0.0664260), wk = 0.0033113 k( 31) = ( 0.3947368 -0.0814237 -0.0687165), wk = 0.0033113 k( 32) = ( 0.4078947 -0.0841379 -0.0710071), wk = 0.0033113 k( 33) = ( 0.4210526 -0.0868520 -0.0732976), wk = 0.0033113 k( 34) = ( 0.4342105 -0.0895661 -0.0755882), wk = 0.0033113 k( 35) = ( 0.4473684 -0.0922802 -0.0778787), wk = 0.0033113 k( 36) = ( 0.4605263 -0.0949944 -0.0801693), wk = 0.0033113 k( 37) = ( 0.4736842 -0.0977085 -0.0824598), wk = 0.0033113 k( 38) = ( 0.4868421 -0.1004226 -0.0847504), wk = 0.0033113 k( 39) = ( 0.5000000 -0.1031367 -0.0870409), wk = 0.0033113 k( 40) = ( 0.5000000 -0.1031367 -0.0870409), wk = 0.0033113 k( 41) = ( 0.5000000 -0.0944793 -0.0972993), wk = 0.0033113 k( 42) = ( 0.5000000 -0.0858219 -0.1075577), wk = 0.0033113 k( 43) = ( 0.5000000 -0.0771644 -0.1178161), wk = 0.0033113 k( 44) = ( 0.5000000 -0.0685070 -0.1280745), wk = 0.0033113 k( 45) = ( 0.5000000 -0.0598496 -0.1383329), wk = 0.0033113 k( 46) = ( 0.5000000 -0.0511921 -0.1485912), wk = 0.0033113 k( 47) = ( 0.5000000 -0.0425347 -0.1588496), wk = 0.0033113 k( 48) = ( 0.5000000 -0.0338773 -0.1691080), wk = 0.0033113 k( 49) = ( 0.5000000 -0.0252198 -0.1793664), wk = 0.0033113 k( 50) = ( 0.5000000 -0.0165624 -0.1896248), wk = 0.0033113 k( 51) = ( 0.5000000 -0.0079050 -0.1998832), wk = 0.0033113 k( 52) = ( 0.5000000 0.0007525 -0.2101416), wk = 0.0033113 k( 53) = ( 0.5000000 0.0094099 -0.2203999), wk = 0.0033113 k( 54) = ( 0.5000000 0.0180673 -0.2306583), wk = 0.0033113 k( 55) = ( 0.5000000 0.0267248 -0.2409167), wk = 0.0033113 k( 56) = ( 0.5000000 0.0353822 -0.2511751), wk = 0.0033113 k( 57) = ( 0.5000000 0.0440396 -0.2614335), wk = 0.0033113 k( 58) = ( 0.5000000 0.0526971 -0.2716919), wk = 0.0033113 k( 59) = ( 0.5000000 0.0613545 -0.2819503), wk = 0.0033113 k( 60) = ( 0.5000000 0.0700119 -0.2922086), wk = 0.0033113 k( 61) = ( 0.5000000 0.0786694 -0.3024670), wk = 0.0033113 k( 62) = ( 0.5000000 0.0873268 -0.3127254), wk = 0.0033113 k( 63) = ( 0.5000000 0.0959843 -0.3229838), wk = 0.0033113 k( 64) = ( 0.5000000 0.1046417 -0.3332422), wk = 0.0033113 k( 65) = ( 0.5000000 0.1132991 -0.3435006), wk = 0.0033113 k( 66) = ( 0.5000000 0.1219566 -0.3537590), wk = 0.0033113 k( 67) = ( 0.5000000 0.1306140 -0.3640173), wk = 0.0033113 k( 68) = ( 0.5000000 0.1392714 -0.3742757), wk = 0.0033113 k( 69) = ( 0.5000000 0.1479289 -0.3845341), wk = 0.0033113 k( 70) = ( 0.5000000 0.1565863 -0.3947925), wk = 0.0033113 k( 71) = ( 0.5000000 0.1652437 -0.4050509), wk = 0.0033113 k( 72) = ( 0.5000000 0.1739012 -0.4153093), wk = 0.0033113 k( 73) = ( 0.5000000 0.1825586 -0.4255677), wk = 0.0033113 k( 74) = ( 0.5000000 0.1912160 -0.4358261), wk = 0.0033113 k( 75) = ( 0.5000000 0.1998735 -0.4460844), wk = 0.0033113 k( 76) = ( 0.5000000 0.2085309 -0.4563428), wk = 0.0033113 k( 77) = ( 0.5000000 0.2171883 -0.4666012), wk = 0.0033113 k( 78) = ( 0.5000000 0.2258458 -0.4768596), wk = 0.0033113 k( 79) = ( 0.5000000 0.2345032 -0.4871180), wk = 0.0033113 k( 80) = ( 0.5000000 0.2431606 -0.4973764), wk = 0.0033113 k( 81) = ( 0.5000000 0.2518181 -0.5076348), wk = 0.0033113 k( 82) = ( 0.5000000 0.2604755 -0.5178931), wk = 0.0033113 k( 83) = ( 0.6438850 0.3777100 0.1697294), wk = 0.0033113 k( 84) = ( 0.6354212 0.3794559 0.1799695), wk = 0.0033113 k( 85) = ( 0.6269573 0.3812017 0.1902097), wk = 0.0033113 k( 86) = ( 0.6184935 0.3829476 0.2004498), wk = 0.0033113 k( 87) = ( 0.6100297 0.3846934 0.2106899), wk = 0.0033113 k( 88) = ( 0.6015659 0.3864393 0.2209300), wk = 0.0033113 k( 89) = ( 0.5931021 0.3881852 0.2311701), wk = 0.0033113 k( 90) = ( 0.5846382 0.3899310 0.2414102), wk = 0.0033113 k( 91) = ( 0.5761744 0.3916769 0.2516503), wk = 0.0033113 k( 92) = ( 0.5677106 0.3934228 0.2618904), wk = 0.0033113 k( 93) = ( 0.5592468 0.3951686 0.2721305), wk = 0.0033113 k( 94) = ( 0.5507829 0.3969145 0.2823706), wk = 0.0033113 k( 95) = ( 0.5423191 0.3986603 0.2926107), wk = 0.0033113 k( 96) = ( 0.5338553 0.4004062 0.3028509), wk = 0.0033113 k( 97) = ( 0.5253915 0.4021521 0.3130910), wk = 0.0033113 k( 98) = ( 0.5169276 0.4038979 0.3233311), wk = 0.0033113 k( 99) = ( 0.5084638 0.4056438 0.3335712), wk = 0.0033113 k( 100) = ( 0.5000000 0.4073896 0.3438113), wk = 0.0033113 k( 101) = ( 0.5000000 0.4073896 0.3438113), wk = 0.0033113 k( 102) = ( 0.4907407 0.3998454 0.3374444), wk = 0.0033113 k( 103) = ( 0.4814815 0.3923011 0.3310775), wk = 0.0033113 k( 104) = ( 0.4722222 0.3847569 0.3247107), wk = 0.0033113 k( 105) = ( 0.4629630 0.3772126 0.3183438), wk = 0.0033113 k( 106) = ( 0.4537037 0.3696684 0.3119769), wk = 0.0033113 k( 107) = ( 0.4444444 0.3621241 0.3056100), wk = 0.0033113 k( 108) = ( 0.4351852 0.3545799 0.2992432), wk = 0.0033113 k( 109) = ( 0.4259259 0.3470356 0.2928763), wk = 0.0033113 k( 110) = ( 0.4166667 0.3394914 0.2865094), wk = 0.0033113 k( 111) = ( 0.4074074 0.3319471 0.2801425), wk = 0.0033113 k( 112) = ( 0.3981481 0.3244029 0.2737757), wk = 0.0033113 k( 113) = ( 0.3888889 0.3168586 0.2674088), wk = 0.0033113 k( 114) = ( 0.3796296 0.3093144 0.2610419), wk = 0.0033113 k( 115) = ( 0.3703704 0.3017701 0.2546750), wk = 0.0033113 k( 116) = ( 0.3611111 0.2942259 0.2483082), wk = 0.0033113 k( 117) = ( 0.3518519 0.2866816 0.2419413), wk = 0.0033113 k( 118) = ( 0.3425926 0.2791374 0.2355744), wk = 0.0033113 k( 119) = ( 0.3333333 0.2715931 0.2292075), wk = 0.0033113 k( 120) = ( 0.3240741 0.2640488 0.2228406), wk = 0.0033113 k( 121) = ( 0.3148148 0.2565046 0.2164738), wk = 0.0033113 k( 122) = ( 0.3055556 0.2489603 0.2101069), wk = 0.0033113 k( 123) = ( 0.2962963 0.2414161 0.2037400), wk = 0.0033113 k( 124) = ( 0.2870370 0.2338718 0.1973732), wk = 0.0033113 k( 125) = ( 0.2777778 0.2263276 0.1910063), wk = 0.0033113 k( 126) = ( 0.2685185 0.2187833 0.1846394), wk = 0.0033113 k( 127) = ( 0.2592593 0.2112391 0.1782725), wk = 0.0033113 k( 128) = ( 0.2500000 0.2036948 0.1719056), wk = 0.0033113 k( 129) = ( 0.2407407 0.1961506 0.1655388), wk = 0.0033113 k( 130) = ( 0.2314815 0.1886063 0.1591719), wk = 0.0033113 k( 131) = ( 0.2222222 0.1810621 0.1528050), wk = 0.0033113 k( 132) = ( 0.2129630 0.1735178 0.1464381), wk = 0.0033113 k( 133) = ( 0.2037037 0.1659736 0.1400713), wk = 0.0033113 k( 134) = ( 0.1944444 0.1584293 0.1337044), wk = 0.0033113 k( 135) = ( 0.1851852 0.1508851 0.1273375), wk = 0.0033113 k( 136) = ( 0.1759259 0.1433408 0.1209706), wk = 0.0033113 k( 137) = ( 0.1666667 0.1357966 0.1146038), wk = 0.0033113 k( 138) = ( 0.1574074 0.1282523 0.1082369), wk = 0.0033113 k( 139) = ( 0.1481482 0.1207080 0.1018700), wk = 0.0033113 k( 140) = ( 0.1388889 0.1131638 0.0955031), wk = 0.0033113 k( 141) = ( 0.1296296 0.1056195 0.0891363), wk = 0.0033113 k( 142) = ( 0.1203704 0.0980753 0.0827694), wk = 0.0033113 k( 143) = ( 0.1111111 0.0905310 0.0764025), wk = 0.0033113 k( 144) = ( 0.1018518 0.0829868 0.0700356), wk = 0.0033113 k( 145) = ( 0.0925926 0.0754425 0.0636688), wk = 0.0033113 k( 146) = ( 0.0833333 0.0678983 0.0573019), wk = 0.0033113 k( 147) = ( 0.0740741 0.0603540 0.0509350), wk = 0.0033113 k( 148) = ( 0.0648148 0.0528098 0.0445681), wk = 0.0033113 k( 149) = ( 0.0555556 0.0452655 0.0382013), wk = 0.0033113 k( 150) = ( 0.0462963 0.0377213 0.0318344), wk = 0.0033113 k( 151) = ( 0.0370370 0.0301770 0.0254675), wk = 0.0033113 k( 152) = ( 0.0277778 0.0226328 0.0191006), wk = 0.0033113 k( 153) = ( 0.0185185 0.0150885 0.0127338), wk = 0.0033113 k( 154) = ( 0.0092593 0.0075443 0.0063669), wk = 0.0033113 k( 155) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033113 k( 156) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033113 k( 157) = ( 0.0085612 -0.0017659 -0.0103579), wk = 0.0033113 k( 158) = ( 0.0171223 -0.0035319 -0.0207157), wk = 0.0033113 k( 159) = ( 0.0256835 -0.0052978 -0.0310736), wk = 0.0033113 k( 160) = ( 0.0342446 -0.0070638 -0.0414315), wk = 0.0033113 k( 161) = ( 0.0428057 -0.0088297 -0.0517893), wk = 0.0033113 k( 162) = ( 0.0513669 -0.0105956 -0.0621472), wk = 0.0033113 k( 163) = ( 0.0599280 -0.0123616 -0.0725050), wk = 0.0033113 k( 164) = ( 0.0684892 -0.0141275 -0.0828629), wk = 0.0033113 k( 165) = ( 0.0770504 -0.0158934 -0.0932208), wk = 0.0033113 k( 166) = ( 0.0856115 -0.0176594 -0.1035786), wk = 0.0033113 k( 167) = ( 0.0941726 -0.0194253 -0.1139365), wk = 0.0033113 k( 168) = ( 0.1027338 -0.0211913 -0.1242944), wk = 0.0033113 k( 169) = ( 0.1112950 -0.0229572 -0.1346522), wk = 0.0033113 k( 170) = ( 0.1198561 -0.0247231 -0.1450101), wk = 0.0033113 k( 171) = ( 0.1284173 -0.0264891 -0.1553679), wk = 0.0033113 k( 172) = ( 0.1369784 -0.0282550 -0.1657258), wk = 0.0033113 k( 173) = ( 0.1455395 -0.0300209 -0.1760837), wk = 0.0033113 k( 174) = ( 0.1541007 -0.0317869 -0.1864415), wk = 0.0033113 k( 175) = ( 0.1626618 -0.0335528 -0.1967994), wk = 0.0033113 k( 176) = ( 0.1712230 -0.0353188 -0.2071573), wk = 0.0033113 k( 177) = ( 0.1797842 -0.0370847 -0.2175151), wk = 0.0033113 k( 178) = ( 0.1883453 -0.0388506 -0.2278730), wk = 0.0033113 k( 179) = ( 0.1969065 -0.0406166 -0.2382308), wk = 0.0033113 k( 180) = ( 0.2054676 -0.0423825 -0.2485887), wk = 0.0033113 k( 181) = ( 0.2140288 -0.0441485 -0.2589466), wk = 0.0033113 k( 182) = ( 0.2225899 -0.0459144 -0.2693044), wk = 0.0033113 k( 183) = ( 0.2311511 -0.0476803 -0.2796623), wk = 0.0033113 k( 184) = ( 0.2397122 -0.0494463 -0.2900202), wk = 0.0033113 k( 185) = ( 0.2482734 -0.0512122 -0.3003780), wk = 0.0033113 k( 186) = ( 0.2568345 -0.0529781 -0.3107359), wk = 0.0033113 k( 187) = ( 0.2653957 -0.0547441 -0.3210938), wk = 0.0033113 k( 188) = ( 0.2739568 -0.0565100 -0.3314516), wk = 0.0033113 k( 189) = ( 0.2825180 -0.0582760 -0.3418095), wk = 0.0033113 k( 190) = ( 0.2910791 -0.0600419 -0.3521673), wk = 0.0033113 k( 191) = ( 0.2996403 -0.0618078 -0.3625252), wk = 0.0033113 k( 192) = ( 0.3082014 -0.0635738 -0.3728831), wk = 0.0033113 k( 193) = ( 0.3167626 -0.0653397 -0.3832409), wk = 0.0033113 k( 194) = ( 0.3253237 -0.0671056 -0.3935988), wk = 0.0033113 k( 195) = ( 0.3338849 -0.0688716 -0.4039567), wk = 0.0033113 k( 196) = ( 0.3424460 -0.0706375 -0.4143145), wk = 0.0033113 k( 197) = ( 0.3510072 -0.0724035 -0.4246724), wk = 0.0033113 k( 198) = ( 0.3595683 -0.0741694 -0.4350302), wk = 0.0033113 k( 199) = ( 0.3681295 -0.0759353 -0.4453881), wk = 0.0033113 k( 200) = ( 0.3766906 -0.0777013 -0.4557460), wk = 0.0033113 k( 201) = ( 0.3852518 -0.0794672 -0.4661038), wk = 0.0033113 k( 202) = ( 0.3938129 -0.0812332 -0.4764617), wk = 0.0033113 k( 203) = ( 0.4023741 -0.0829991 -0.4868196), wk = 0.0033113 k( 204) = ( 0.4109352 -0.0847650 -0.4971774), wk = 0.0033113 k( 205) = ( 0.4194964 -0.0865310 -0.5075353), wk = 0.0033113 k( 206) = ( 0.4280575 -0.0882969 -0.5178931), wk = 0.0033113 k( 207) = ( 0.5719425 0.3190927 -0.1740819), wk = 0.0033113 k( 208) = ( 0.5639489 0.3289035 -0.1740819), wk = 0.0033113 k( 209) = ( 0.5559553 0.3387143 -0.1740819), wk = 0.0033113 k( 210) = ( 0.5479617 0.3485250 -0.1740819), wk = 0.0033113 k( 211) = ( 0.5399681 0.3583358 -0.1740819), wk = 0.0033113 k( 212) = ( 0.5319744 0.3681466 -0.1740819), wk = 0.0033113 k( 213) = ( 0.5239808 0.3779573 -0.1740819), wk = 0.0033113 k( 214) = ( 0.5159872 0.3877681 -0.1740819), wk = 0.0033113 k( 215) = ( 0.5079936 0.3975789 -0.1740819), wk = 0.0033113 k( 216) = ( 0.5000000 0.4073896 -0.1740819), wk = 0.0033113 k( 217) = ( 0.5000000 0.4073896 -0.1740819), wk = 0.0033113 k( 218) = ( 0.5026645 0.4095607 -0.1613481), wk = 0.0033113 k( 219) = ( 0.5053291 0.4117317 -0.1486143), wk = 0.0033113 k( 220) = ( 0.5079936 0.4139027 -0.1358806), wk = 0.0033113 k( 221) = ( 0.5106582 0.4160737 -0.1231468), wk = 0.0033113 k( 222) = ( 0.5133227 0.4182447 -0.1104131), wk = 0.0033113 k( 223) = ( 0.5159872 0.4204157 -0.0976793), wk = 0.0033113 k( 224) = ( 0.5186518 0.4225867 -0.0849456), wk = 0.0033113 k( 225) = ( 0.5213163 0.4247577 -0.0722118), wk = 0.0033113 k( 226) = ( 0.5239808 0.4269287 -0.0594781), wk = 0.0033113 k( 227) = ( 0.5266454 0.4290997 -0.0467443), wk = 0.0033113 k( 228) = ( 0.5293099 0.4312707 -0.0340106), wk = 0.0033113 k( 229) = ( 0.5319744 0.4334418 -0.0212768), wk = 0.0033113 k( 230) = ( 0.5346390 0.4356128 -0.0085431), wk = 0.0033113 k( 231) = ( 0.5373035 0.4377838 0.0041907), wk = 0.0033113 k( 232) = ( 0.5399681 0.4399548 0.0169244), wk = 0.0033113 k( 233) = ( 0.5426326 0.4421258 0.0296582), wk = 0.0033113 k( 234) = ( 0.5452971 0.4442968 0.0423919), wk = 0.0033113 k( 235) = ( 0.5479617 0.4464678 0.0551257), wk = 0.0033113 k( 236) = ( 0.5506262 0.4486388 0.0678594), wk = 0.0033113 k( 237) = ( 0.5532907 0.4508098 0.0805932), wk = 0.0033113 k( 238) = ( 0.5559553 0.4529808 0.0933269), wk = 0.0033113 k( 239) = ( 0.5586198 0.4551519 0.1060607), wk = 0.0033113 k( 240) = ( 0.5612843 0.4573229 0.1187944), wk = 0.0033113 k( 241) = ( 0.5639489 0.4594939 0.1315282), wk = 0.0033113 k( 242) = ( 0.5666134 0.4616649 0.1442619), wk = 0.0033113 k( 243) = ( 0.5692780 0.4638359 0.1569957), wk = 0.0033113 k( 244) = ( 0.5719425 0.4660069 0.1697294), wk = 0.0033113 k( 245) = ( 0.5719425 0.4660069 0.1697294), wk = 0.0033113 k( 246) = ( 0.5671463 0.4620991 0.1813349), wk = 0.0033113 k( 247) = ( 0.5623502 0.4581913 0.1929403), wk = 0.0033113 k( 248) = ( 0.5575540 0.4542834 0.2045458), wk = 0.0033113 k( 249) = ( 0.5527578 0.4503756 0.2161513), wk = 0.0033113 k( 250) = ( 0.5479617 0.4464678 0.2277567), wk = 0.0033113 k( 251) = ( 0.5431655 0.4425600 0.2393622), wk = 0.0033113 k( 252) = ( 0.5383693 0.4386522 0.2509676), wk = 0.0033113 k( 253) = ( 0.5335732 0.4347444 0.2625731), wk = 0.0033113 k( 254) = ( 0.5287770 0.4308366 0.2741786), wk = 0.0033113 k( 255) = ( 0.5239808 0.4269287 0.2857840), wk = 0.0033113 k( 256) = ( 0.5191847 0.4230209 0.2973895), wk = 0.0033113 k( 257) = ( 0.5143885 0.4191131 0.3089949), wk = 0.0033113 k( 258) = ( 0.5095923 0.4152053 0.3206004), wk = 0.0033113 k( 259) = ( 0.5047962 0.4112975 0.3322058), wk = 0.0033113 k( 260) = ( 0.5000000 0.4073896 0.3438113), wk = 0.0033113 k( 261) = ( 0.5000000 -0.1031367 -0.0870409), wk = 0.0033113 k( 262) = ( 0.5035094 -0.0932004 -0.0786553), wk = 0.0033113 k( 263) = ( 0.5070188 -0.0832641 -0.0702696), wk = 0.0033113 k( 264) = ( 0.5105282 -0.0733277 -0.0618840), wk = 0.0033113 k( 265) = ( 0.5140376 -0.0633914 -0.0534984), wk = 0.0033113 k( 266) = ( 0.5175469 -0.0534551 -0.0451127), wk = 0.0033113 k( 267) = ( 0.5210563 -0.0435187 -0.0367271), wk = 0.0033113 k( 268) = ( 0.5245657 -0.0335824 -0.0283414), wk = 0.0033113 k( 269) = ( 0.5280751 -0.0236461 -0.0199558), wk = 0.0033113 k( 270) = ( 0.5315845 -0.0137097 -0.0115702), wk = 0.0033113 k( 271) = ( 0.5350939 -0.0037734 -0.0031845), wk = 0.0033113 k( 272) = ( 0.5386033 0.0061629 0.0052011), wk = 0.0033113 k( 273) = ( 0.5421127 0.0160993 0.0135868), wk = 0.0033113 k( 274) = ( 0.5456221 0.0260356 0.0219724), wk = 0.0033113 k( 275) = ( 0.5491315 0.0359719 0.0303581), wk = 0.0033113 k( 276) = ( 0.5526408 0.0459083 0.0387437), wk = 0.0033113 k( 277) = ( 0.5561502 0.0558446 0.0471293), wk = 0.0033113 k( 278) = ( 0.5596596 0.0657809 0.0555150), wk = 0.0033113 k( 279) = ( 0.5631690 0.0757173 0.0639006), wk = 0.0033113 k( 280) = ( 0.5666784 0.0856536 0.0722863), wk = 0.0033113 k( 281) = ( 0.5701878 0.0955899 0.0806719), wk = 0.0033113 k( 282) = ( 0.5736972 0.1055263 0.0890575), wk = 0.0033113 k( 283) = ( 0.5772066 0.1154626 0.0974432), wk = 0.0033113 k( 284) = ( 0.5807160 0.1253989 0.1058288), wk = 0.0033113 k( 285) = ( 0.5842253 0.1353353 0.1142145), wk = 0.0033113 k( 286) = ( 0.5877347 0.1452716 0.1226001), wk = 0.0033113 k( 287) = ( 0.5912441 0.1552079 0.1309857), wk = 0.0033113 k( 288) = ( 0.5947535 0.1651443 0.1393714), wk = 0.0033113 k( 289) = ( 0.5982629 0.1750806 0.1477570), wk = 0.0033113 k( 290) = ( 0.6017723 0.1850169 0.1561427), wk = 0.0033113 k( 291) = ( 0.6052817 0.1949533 0.1645283), wk = 0.0033113 k( 292) = ( 0.6087911 0.2048896 0.1729140), wk = 0.0033113 k( 293) = ( 0.6123005 0.2148259 0.1812996), wk = 0.0033113 k( 294) = ( 0.6158099 0.2247623 0.1896852), wk = 0.0033113 k( 295) = ( 0.6193192 0.2346986 0.1980709), wk = 0.0033113 k( 296) = ( 0.6228286 0.2446349 0.2064565), wk = 0.0033113 k( 297) = ( 0.6263380 0.2545712 0.2148422), wk = 0.0033113 k( 298) = ( 0.6298474 0.2645076 0.2232278), wk = 0.0033113 k( 299) = ( 0.6333568 0.2744439 0.2316134), wk = 0.0033113 k( 300) = ( 0.6368662 0.2843803 0.2399991), wk = 0.0033113 k( 301) = ( 0.6403756 0.2943166 0.2483847), wk = 0.0033113 k( 302) = ( 0.6438850 0.3042529 0.2567704), wk = 0.0033113 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033113 k( 2) = ( 0.0131579 -0.0000000 0.0000000), wk = 0.0033113 k( 3) = ( 0.0263158 -0.0000000 0.0000000), wk = 0.0033113 k( 4) = ( 0.0394737 0.0000000 0.0000000), wk = 0.0033113 k( 5) = ( 0.0526316 -0.0000000 0.0000000), wk = 0.0033113 k( 6) = ( 0.0657895 -0.0000000 0.0000000), wk = 0.0033113 k( 7) = ( 0.0789474 -0.0000000 -0.0000000), wk = 0.0033113 k( 8) = ( 0.0921053 -0.0000000 0.0000000), wk = 0.0033113 k( 9) = ( 0.1052632 -0.0000000 0.0000000), wk = 0.0033113 k( 10) = ( 0.1184210 -0.0000000 0.0000000), wk = 0.0033113 k( 11) = ( 0.1315790 0.0000000 0.0000000), wk = 0.0033113 k( 12) = ( 0.1447368 0.0000000 0.0000000), wk = 0.0033113 k( 13) = ( 0.1578947 -0.0000000 -0.0000000), wk = 0.0033113 k( 14) = ( 0.1710526 0.0000000 0.0000000), wk = 0.0033113 k( 15) = ( 0.1842105 0.0000000 0.0000000), wk = 0.0033113 k( 16) = ( 0.1973684 -0.0000000 0.0000000), wk = 0.0033113 k( 17) = ( 0.2105263 -0.0000000 0.0000000), wk = 0.0033113 k( 18) = ( 0.2236842 0.0000000 0.0000000), wk = 0.0033113 k( 19) = ( 0.2368421 0.0000000 0.0000000), wk = 0.0033113 k( 20) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0033113 k( 21) = ( 0.2631579 -0.0000000 0.0000000), wk = 0.0033113 k( 22) = ( 0.2763158 -0.0000000 0.0000000), wk = 0.0033113 k( 23) = ( 0.2894737 0.0000000 0.0000000), wk = 0.0033113 k( 24) = ( 0.3026316 0.0000000 0.0000000), wk = 0.0033113 k( 25) = ( 0.3157895 -0.0000000 0.0000000), wk = 0.0033113 k( 26) = ( 0.3289474 0.0000000 0.0000000), wk = 0.0033113 k( 27) = ( 0.3421053 0.0000000 0.0000000), wk = 0.0033113 k( 28) = ( 0.3552632 0.0000000 0.0000000), wk = 0.0033113 k( 29) = ( 0.3684211 -0.0000000 -0.0000000), wk = 0.0033113 k( 30) = ( 0.3815789 0.0000000 0.0000000), wk = 0.0033113 k( 31) = ( 0.3947368 -0.0000000 0.0000000), wk = 0.0033113 k( 32) = ( 0.4078947 0.0000000 0.0000000), wk = 0.0033113 k( 33) = ( 0.4210526 0.0000000 0.0000000), wk = 0.0033113 k( 34) = ( 0.4342105 0.0000000 0.0000000), wk = 0.0033113 k( 35) = ( 0.4473684 0.0000000 0.0000000), wk = 0.0033113 k( 36) = ( 0.4605263 0.0000000 0.0000000), wk = 0.0033113 k( 37) = ( 0.4736842 -0.0000000 0.0000000), wk = 0.0033113 k( 38) = ( 0.4868421 -0.0000000 0.0000000), wk = 0.0033113 k( 39) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0033113 k( 40) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0033113 k( 41) = ( 0.5000000 0.0084789 -0.0084789), wk = 0.0033113 k( 42) = ( 0.5000000 0.0169579 -0.0169579), wk = 0.0033113 k( 43) = ( 0.5000000 0.0254368 -0.0254368), wk = 0.0033113 k( 44) = ( 0.5000000 0.0339157 -0.0339157), wk = 0.0033113 k( 45) = ( 0.5000000 0.0423946 -0.0423946), wk = 0.0033113 k( 46) = ( 0.5000000 0.0508736 -0.0508736), wk = 0.0033113 k( 47) = ( 0.5000000 0.0593525 -0.0593525), wk = 0.0033113 k( 48) = ( 0.5000000 0.0678314 -0.0678314), wk = 0.0033113 k( 49) = ( 0.5000000 0.0763104 -0.0763104), wk = 0.0033113 k( 50) = ( 0.5000000 0.0847893 -0.0847893), wk = 0.0033113 k( 51) = ( 0.5000000 0.0932682 -0.0932682), wk = 0.0033113 k( 52) = ( 0.5000000 0.1017471 -0.1017471), wk = 0.0033113 k( 53) = ( 0.5000000 0.1102261 -0.1102261), wk = 0.0033113 k( 54) = ( 0.5000000 0.1187050 -0.1187050), wk = 0.0033113 k( 55) = ( 0.5000000 0.1271839 -0.1271839), wk = 0.0033113 k( 56) = ( 0.5000000 0.1356629 -0.1356629), wk = 0.0033113 k( 57) = ( 0.5000000 0.1441418 -0.1441418), wk = 0.0033113 k( 58) = ( 0.5000000 0.1526207 -0.1526207), wk = 0.0033113 k( 59) = ( 0.5000000 0.1610997 -0.1610997), wk = 0.0033113 k( 60) = ( 0.5000000 0.1695786 -0.1695786), wk = 0.0033113 k( 61) = ( 0.5000000 0.1780575 -0.1780575), wk = 0.0033113 k( 62) = ( 0.5000000 0.1865364 -0.1865364), wk = 0.0033113 k( 63) = ( 0.5000000 0.1950154 -0.1950154), wk = 0.0033113 k( 64) = ( 0.5000000 0.2034943 -0.2034943), wk = 0.0033113 k( 65) = ( 0.5000000 0.2119732 -0.2119732), wk = 0.0033113 k( 66) = ( 0.5000000 0.2204522 -0.2204522), wk = 0.0033113 k( 67) = ( 0.5000000 0.2289311 -0.2289311), wk = 0.0033113 k( 68) = ( 0.5000000 0.2374100 -0.2374100), wk = 0.0033113 k( 69) = ( 0.5000000 0.2458889 -0.2458889), wk = 0.0033113 k( 70) = ( 0.5000000 0.2543679 -0.2543679), wk = 0.0033113 k( 71) = ( 0.5000000 0.2628468 -0.2628468), wk = 0.0033113 k( 72) = ( 0.5000000 0.2713257 -0.2713257), wk = 0.0033113 k( 73) = ( 0.5000000 0.2798047 -0.2798047), wk = 0.0033113 k( 74) = ( 0.5000000 0.2882836 -0.2882836), wk = 0.0033113 k( 75) = ( 0.5000000 0.2967625 -0.2967625), wk = 0.0033113 k( 76) = ( 0.5000000 0.3052415 -0.3052415), wk = 0.0033113 k( 77) = ( 0.5000000 0.3137204 -0.3137204), wk = 0.0033113 k( 78) = ( 0.5000000 0.3221993 -0.3221993), wk = 0.0033113 k( 79) = ( 0.5000000 0.3306782 -0.3306782), wk = 0.0033113 k( 80) = ( 0.5000000 0.3391572 -0.3391572), wk = 0.0033113 k( 81) = ( 0.5000000 0.3476361 -0.3476361), wk = 0.0033113 k( 82) = ( 0.5000000 0.3561150 -0.3561150), wk = 0.0033113 k( 83) = ( 0.6438850 0.5000000 0.3561150), wk = 0.0033113 k( 84) = ( 0.6354212 0.5000000 0.3645788), wk = 0.0033113 k( 85) = ( 0.6269573 0.5000000 0.3730427), wk = 0.0033113 k( 86) = ( 0.6184935 0.5000000 0.3815065), wk = 0.0033113 k( 87) = ( 0.6100297 0.5000000 0.3899703), wk = 0.0033113 k( 88) = ( 0.6015659 0.5000000 0.3984341), wk = 0.0033113 k( 89) = ( 0.5931021 0.5000000 0.4068980), wk = 0.0033113 k( 90) = ( 0.5846382 0.5000000 0.4153618), wk = 0.0033113 k( 91) = ( 0.5761744 0.5000000 0.4238256), wk = 0.0033113 k( 92) = ( 0.5677106 0.5000000 0.4322894), wk = 0.0033113 k( 93) = ( 0.5592468 0.5000000 0.4407532), wk = 0.0033113 k( 94) = ( 0.5507829 0.5000000 0.4492171), wk = 0.0033113 k( 95) = ( 0.5423191 0.5000000 0.4576809), wk = 0.0033113 k( 96) = ( 0.5338553 0.5000000 0.4661447), wk = 0.0033113 k( 97) = ( 0.5253915 0.5000000 0.4746085), wk = 0.0033113 k( 98) = ( 0.5169276 0.5000000 0.4830724), wk = 0.0033113 k( 99) = ( 0.5084638 0.5000000 0.4915362), wk = 0.0033113 k( 100) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033113 k( 101) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033113 k( 102) = ( 0.4907407 0.4907407 0.4907407), wk = 0.0033113 k( 103) = ( 0.4814815 0.4814815 0.4814815), wk = 0.0033113 k( 104) = ( 0.4722222 0.4722222 0.4722222), wk = 0.0033113 k( 105) = ( 0.4629630 0.4629630 0.4629630), wk = 0.0033113 k( 106) = ( 0.4537037 0.4537037 0.4537037), wk = 0.0033113 k( 107) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0033113 k( 108) = ( 0.4351852 0.4351852 0.4351852), wk = 0.0033113 k( 109) = ( 0.4259259 0.4259259 0.4259259), wk = 0.0033113 k( 110) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0033113 k( 111) = ( 0.4074074 0.4074074 0.4074074), wk = 0.0033113 k( 112) = ( 0.3981481 0.3981482 0.3981482), wk = 0.0033113 k( 113) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0033113 k( 114) = ( 0.3796296 0.3796296 0.3796296), wk = 0.0033113 k( 115) = ( 0.3703704 0.3703704 0.3703704), wk = 0.0033113 k( 116) = ( 0.3611111 0.3611111 0.3611111), wk = 0.0033113 k( 117) = ( 0.3518519 0.3518519 0.3518519), wk = 0.0033113 k( 118) = ( 0.3425926 0.3425926 0.3425926), wk = 0.0033113 k( 119) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0033113 k( 120) = ( 0.3240741 0.3240741 0.3240741), wk = 0.0033113 k( 121) = ( 0.3148148 0.3148148 0.3148148), wk = 0.0033113 k( 122) = ( 0.3055556 0.3055556 0.3055556), wk = 0.0033113 k( 123) = ( 0.2962963 0.2962963 0.2962963), wk = 0.0033113 k( 124) = ( 0.2870370 0.2870370 0.2870370), wk = 0.0033113 k( 125) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0033113 k( 126) = ( 0.2685185 0.2685185 0.2685185), wk = 0.0033113 k( 127) = ( 0.2592593 0.2592593 0.2592593), wk = 0.0033113 k( 128) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0033113 k( 129) = ( 0.2407407 0.2407407 0.2407407), wk = 0.0033113 k( 130) = ( 0.2314815 0.2314815 0.2314815), wk = 0.0033113 k( 131) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0033113 k( 132) = ( 0.2129630 0.2129630 0.2129630), wk = 0.0033113 k( 133) = ( 0.2037037 0.2037037 0.2037037), wk = 0.0033113 k( 134) = ( 0.1944444 0.1944444 0.1944444), wk = 0.0033113 k( 135) = ( 0.1851852 0.1851852 0.1851852), wk = 0.0033113 k( 136) = ( 0.1759259 0.1759259 0.1759259), wk = 0.0033113 k( 137) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0033113 k( 138) = ( 0.1574074 0.1574074 0.1574074), wk = 0.0033113 k( 139) = ( 0.1481482 0.1481482 0.1481482), wk = 0.0033113 k( 140) = ( 0.1388889 0.1388889 0.1388889), wk = 0.0033113 k( 141) = ( 0.1296296 0.1296296 0.1296296), wk = 0.0033113 k( 142) = ( 0.1203704 0.1203704 0.1203704), wk = 0.0033113 k( 143) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0033113 k( 144) = ( 0.1018518 0.1018518 0.1018519), wk = 0.0033113 k( 145) = ( 0.0925926 0.0925926 0.0925926), wk = 0.0033113 k( 146) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0033113 k( 147) = ( 0.0740741 0.0740741 0.0740741), wk = 0.0033113 k( 148) = ( 0.0648148 0.0648148 0.0648148), wk = 0.0033113 k( 149) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0033113 k( 150) = ( 0.0462963 0.0462963 0.0462963), wk = 0.0033113 k( 151) = ( 0.0370370 0.0370370 0.0370370), wk = 0.0033113 k( 152) = ( 0.0277778 0.0277778 0.0277778), wk = 0.0033113 k( 153) = ( 0.0185185 0.0185185 0.0185185), wk = 0.0033113 k( 154) = ( 0.0092593 0.0092593 0.0092593), wk = 0.0033113 k( 155) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033113 k( 156) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033113 k( 157) = ( 0.0085612 0.0000000 -0.0085612), wk = 0.0033113 k( 158) = ( 0.0171223 0.0000000 -0.0171223), wk = 0.0033113 k( 159) = ( 0.0256835 0.0000000 -0.0256835), wk = 0.0033113 k( 160) = ( 0.0342446 0.0000000 -0.0342446), wk = 0.0033113 k( 161) = ( 0.0428057 0.0000000 -0.0428058), wk = 0.0033113 k( 162) = ( 0.0513669 0.0000000 -0.0513669), wk = 0.0033113 k( 163) = ( 0.0599280 0.0000000 -0.0599280), wk = 0.0033113 k( 164) = ( 0.0684892 0.0000000 -0.0684892), wk = 0.0033113 k( 165) = ( 0.0770504 -0.0000000 -0.0770504), wk = 0.0033113 k( 166) = ( 0.0856115 0.0000000 -0.0856115), wk = 0.0033113 k( 167) = ( 0.0941726 -0.0000000 -0.0941727), wk = 0.0033113 k( 168) = ( 0.1027338 0.0000000 -0.1027338), wk = 0.0033113 k( 169) = ( 0.1112950 0.0000000 -0.1112950), wk = 0.0033113 k( 170) = ( 0.1198561 0.0000000 -0.1198561), wk = 0.0033113 k( 171) = ( 0.1284173 0.0000000 -0.1284173), wk = 0.0033113 k( 172) = ( 0.1369784 0.0000000 -0.1369784), wk = 0.0033113 k( 173) = ( 0.1455395 0.0000000 -0.1455396), wk = 0.0033113 k( 174) = ( 0.1541007 -0.0000000 -0.1541007), wk = 0.0033113 k( 175) = ( 0.1626618 0.0000000 -0.1626618), wk = 0.0033113 k( 176) = ( 0.1712230 0.0000000 -0.1712230), wk = 0.0033113 k( 177) = ( 0.1797842 -0.0000000 -0.1797842), wk = 0.0033113 k( 178) = ( 0.1883453 -0.0000000 -0.1883453), wk = 0.0033113 k( 179) = ( 0.1969065 0.0000000 -0.1969065), wk = 0.0033113 k( 180) = ( 0.2054676 0.0000000 -0.2054676), wk = 0.0033113 k( 181) = ( 0.2140288 0.0000000 -0.2140288), wk = 0.0033113 k( 182) = ( 0.2225899 0.0000000 -0.2225899), wk = 0.0033113 k( 183) = ( 0.2311511 0.0000000 -0.2311511), wk = 0.0033113 k( 184) = ( 0.2397122 0.0000000 -0.2397122), wk = 0.0033113 k( 185) = ( 0.2482734 0.0000000 -0.2482734), wk = 0.0033113 k( 186) = ( 0.2568345 0.0000000 -0.2568345), wk = 0.0033113 k( 187) = ( 0.2653957 0.0000000 -0.2653957), wk = 0.0033113 k( 188) = ( 0.2739568 -0.0000000 -0.2739568), wk = 0.0033113 k( 189) = ( 0.2825180 -0.0000000 -0.2825180), wk = 0.0033113 k( 190) = ( 0.2910791 -0.0000000 -0.2910791), wk = 0.0033113 k( 191) = ( 0.2996403 -0.0000000 -0.2996403), wk = 0.0033113 k( 192) = ( 0.3082014 0.0000000 -0.3082014), wk = 0.0033113 k( 193) = ( 0.3167626 0.0000000 -0.3167626), wk = 0.0033113 k( 194) = ( 0.3253237 0.0000000 -0.3253237), wk = 0.0033113 k( 195) = ( 0.3338849 0.0000000 -0.3338849), wk = 0.0033113 k( 196) = ( 0.3424460 0.0000000 -0.3424460), wk = 0.0033113 k( 197) = ( 0.3510072 0.0000000 -0.3510072), wk = 0.0033113 k( 198) = ( 0.3595683 0.0000000 -0.3595683), wk = 0.0033113 k( 199) = ( 0.3681295 -0.0000000 -0.3681295), wk = 0.0033113 k( 200) = ( 0.3766906 -0.0000000 -0.3766906), wk = 0.0033113 k( 201) = ( 0.3852518 -0.0000000 -0.3852518), wk = 0.0033113 k( 202) = ( 0.3938129 -0.0000000 -0.3938129), wk = 0.0033113 k( 203) = ( 0.4023741 -0.0000000 -0.4023741), wk = 0.0033113 k( 204) = ( 0.4109352 0.0000000 -0.4109352), wk = 0.0033113 k( 205) = ( 0.4194964 0.0000000 -0.4194964), wk = 0.0033113 k( 206) = ( 0.4280575 0.0000000 -0.4280575), wk = 0.0033113 k( 207) = ( 0.5719425 0.4280575 0.0000000), wk = 0.0033113 k( 208) = ( 0.5639489 0.4360511 0.0000000), wk = 0.0033113 k( 209) = ( 0.5559553 0.4440447 0.0000000), wk = 0.0033113 k( 210) = ( 0.5479617 0.4520383 0.0000000), wk = 0.0033113 k( 211) = ( 0.5399681 0.4600320 0.0000000), wk = 0.0033113 k( 212) = ( 0.5319744 0.4680256 0.0000000), wk = 0.0033113 k( 213) = ( 0.5239808 0.4760192 0.0000000), wk = 0.0033113 k( 214) = ( 0.5159872 0.4840128 0.0000000), wk = 0.0033113 k( 215) = ( 0.5079936 0.4920064 0.0000000), wk = 0.0033113 k( 216) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033113 k( 217) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033113 k( 218) = ( 0.5026645 0.5026645 0.0131894), wk = 0.0033113 k( 219) = ( 0.5053291 0.5053291 0.0263789), wk = 0.0033113 k( 220) = ( 0.5079936 0.5079936 0.0395683), wk = 0.0033113 k( 221) = ( 0.5106582 0.5106582 0.0527578), wk = 0.0033113 k( 222) = ( 0.5133227 0.5133227 0.0659472), wk = 0.0033113 k( 223) = ( 0.5159872 0.5159872 0.0791367), wk = 0.0033113 k( 224) = ( 0.5186518 0.5186518 0.0923261), wk = 0.0033113 k( 225) = ( 0.5213163 0.5213163 0.1055156), wk = 0.0033113 k( 226) = ( 0.5239808 0.5239808 0.1187050), wk = 0.0033113 k( 227) = ( 0.5266454 0.5266454 0.1318945), wk = 0.0033113 k( 228) = ( 0.5293099 0.5293099 0.1450839), wk = 0.0033113 k( 229) = ( 0.5319744 0.5319744 0.1582733), wk = 0.0033113 k( 230) = ( 0.5346390 0.5346390 0.1714628), wk = 0.0033113 k( 231) = ( 0.5373035 0.5373035 0.1846522), wk = 0.0033113 k( 232) = ( 0.5399681 0.5399680 0.1978417), wk = 0.0033113 k( 233) = ( 0.5426326 0.5426326 0.2110311), wk = 0.0033113 k( 234) = ( 0.5452971 0.5452971 0.2242206), wk = 0.0033113 k( 235) = ( 0.5479617 0.5479617 0.2374100), wk = 0.0033113 k( 236) = ( 0.5506262 0.5506262 0.2505995), wk = 0.0033113 k( 237) = ( 0.5532907 0.5532907 0.2637889), wk = 0.0033113 k( 238) = ( 0.5559553 0.5559553 0.2769784), wk = 0.0033113 k( 239) = ( 0.5586198 0.5586198 0.2901678), wk = 0.0033113 k( 240) = ( 0.5612843 0.5612843 0.3033572), wk = 0.0033113 k( 241) = ( 0.5639489 0.5639489 0.3165467), wk = 0.0033113 k( 242) = ( 0.5666134 0.5666134 0.3297361), wk = 0.0033113 k( 243) = ( 0.5692780 0.5692780 0.3429256), wk = 0.0033113 k( 244) = ( 0.5719425 0.5719425 0.3561150), wk = 0.0033113 k( 245) = ( 0.5719425 0.5719425 0.3561150), wk = 0.0033113 k( 246) = ( 0.5671463 0.5671463 0.3657074), wk = 0.0033113 k( 247) = ( 0.5623502 0.5623502 0.3752997), wk = 0.0033113 k( 248) = ( 0.5575540 0.5575540 0.3848920), wk = 0.0033113 k( 249) = ( 0.5527578 0.5527578 0.3944844), wk = 0.0033113 k( 250) = ( 0.5479617 0.5479617 0.4040767), wk = 0.0033113 k( 251) = ( 0.5431655 0.5431655 0.4136690), wk = 0.0033113 k( 252) = ( 0.5383693 0.5383693 0.4232613), wk = 0.0033113 k( 253) = ( 0.5335732 0.5335732 0.4328537), wk = 0.0033113 k( 254) = ( 0.5287770 0.5287770 0.4424460), wk = 0.0033113 k( 255) = ( 0.5239808 0.5239808 0.4520383), wk = 0.0033113 k( 256) = ( 0.5191847 0.5191847 0.4616307), wk = 0.0033113 k( 257) = ( 0.5143885 0.5143885 0.4712230), wk = 0.0033113 k( 258) = ( 0.5095923 0.5095923 0.4808153), wk = 0.0033113 k( 259) = ( 0.5047962 0.5047962 0.4904077), wk = 0.0033113 k( 260) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033113 k( 261) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0033113 k( 262) = ( 0.5035094 0.0104404 0.0104404), wk = 0.0033113 k( 263) = ( 0.5070188 0.0208808 0.0208808), wk = 0.0033113 k( 264) = ( 0.5105282 0.0313213 0.0313213), wk = 0.0033113 k( 265) = ( 0.5140376 0.0417617 0.0417617), wk = 0.0033113 k( 266) = ( 0.5175469 0.0522021 0.0522021), wk = 0.0033113 k( 267) = ( 0.5210563 0.0626426 0.0626426), wk = 0.0033113 k( 268) = ( 0.5245657 0.0730830 0.0730830), wk = 0.0033113 k( 269) = ( 0.5280751 0.0835234 0.0835234), wk = 0.0033113 k( 270) = ( 0.5315845 0.0939638 0.0939638), wk = 0.0033113 k( 271) = ( 0.5350939 0.1044043 0.1044043), wk = 0.0033113 k( 272) = ( 0.5386033 0.1148447 0.1148447), wk = 0.0033113 k( 273) = ( 0.5421127 0.1252851 0.1252851), wk = 0.0033113 k( 274) = ( 0.5456221 0.1357256 0.1357256), wk = 0.0033113 k( 275) = ( 0.5491315 0.1461660 0.1461660), wk = 0.0033113 k( 276) = ( 0.5526408 0.1566064 0.1566064), wk = 0.0033113 k( 277) = ( 0.5561502 0.1670468 0.1670468), wk = 0.0033113 k( 278) = ( 0.5596596 0.1774873 0.1774873), wk = 0.0033113 k( 279) = ( 0.5631690 0.1879277 0.1879277), wk = 0.0033113 k( 280) = ( 0.5666784 0.1983681 0.1983681), wk = 0.0033113 k( 281) = ( 0.5701878 0.2088085 0.2088085), wk = 0.0033113 k( 282) = ( 0.5736972 0.2192490 0.2192490), wk = 0.0033113 k( 283) = ( 0.5772066 0.2296894 0.2296894), wk = 0.0033113 k( 284) = ( 0.5807160 0.2401298 0.2401298), wk = 0.0033113 k( 285) = ( 0.5842253 0.2505702 0.2505702), wk = 0.0033113 k( 286) = ( 0.5877347 0.2610107 0.2610107), wk = 0.0033113 k( 287) = ( 0.5912441 0.2714511 0.2714511), wk = 0.0033113 k( 288) = ( 0.5947535 0.2818915 0.2818915), wk = 0.0033113 k( 289) = ( 0.5982629 0.2923320 0.2923320), wk = 0.0033113 k( 290) = ( 0.6017723 0.3027724 0.3027724), wk = 0.0033113 k( 291) = ( 0.6052817 0.3132128 0.3132128), wk = 0.0033113 k( 292) = ( 0.6087911 0.3236532 0.3236532), wk = 0.0033113 k( 293) = ( 0.6123005 0.3340937 0.3340937), wk = 0.0033113 k( 294) = ( 0.6158099 0.3445341 0.3445341), wk = 0.0033113 k( 295) = ( 0.6193192 0.3549745 0.3549745), wk = 0.0033113 k( 296) = ( 0.6228286 0.3654150 0.3654150), wk = 0.0033113 k( 297) = ( 0.6263380 0.3758554 0.3758554), wk = 0.0033113 k( 298) = ( 0.6298474 0.3862958 0.3862958), wk = 0.0033113 k( 299) = ( 0.6333568 0.3967362 0.3967362), wk = 0.0033113 k( 300) = ( 0.6368662 0.4071767 0.4071767), wk = 0.0033113 k( 301) = ( 0.6403756 0.4176171 0.4176171), wk = 0.0033113 k( 302) = ( 0.6438850 0.4280575 0.4280575), wk = 0.0033113 Dense grid: 49981 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 22105 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 122, 40) NL pseudopotentials 0.08 Mb ( 61, 90) Each V/rho on FFT grid 0.04 Mb ( 2304) Each G-vector array 0.01 Mb ( 1040) G-vector shells 0.01 Mb ( 767) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.30 Mb ( 122, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.11 Mb ( 90, 2, 40) Check: negative/imaginary core charge= -0.000005 0.000000 The potential is recalculated from file : ./KNO3.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 42.2 secs Computing kpt #: 2 total cpu time spent up to now is 43.4 secs Computing kpt #: 3 total cpu time spent up to now is 44.5 secs Computing kpt #: 4 total cpu time spent up to now is 45.7 secs Computing kpt #: 5 total cpu time spent up to now is 46.7 secs Computing kpt #: 6 total cpu time spent up to now is 47.8 secs Computing kpt #: 7 total cpu time spent up to now is 48.9 secs Computing kpt #: 8 total cpu time spent up to now is 50.0 secs Computing kpt #: 9 total cpu time spent up to now is 51.2 secs Computing kpt #: 10 total cpu time spent up to now is 52.2 secs Computing kpt #: 11 total cpu time spent up to now is 53.4 secs Computing kpt #: 12 total cpu time spent up to now is 54.6 secs Computing kpt #: 13 total cpu time spent up to now is 55.8 secs Computing kpt #: 14 total cpu time spent up to now is 57.0 secs Computing kpt #: 15 total cpu time spent up to now is 58.2 secs Computing kpt #: 16 total cpu time spent up to now is 59.3 secs Computing kpt #: 17 total cpu time spent up to now is 60.5 secs Computing kpt #: 18 total cpu time spent up to now is 61.7 secs Computing kpt #: 19 total cpu time spent up to now is 62.9 secs Computing kpt #: 20 total cpu time spent up to now is 64.1 secs Computing kpt #: 21 total cpu time spent up to now is 65.3 secs Computing kpt #: 22 total cpu time spent up to now is 66.5 secs Computing kpt #: 23 total cpu time spent up to now is 67.7 secs Computing kpt #: 24 total cpu time spent up to now is 69.0 secs Computing kpt #: 25 total cpu time spent up to now is 70.4 secs Computing kpt #: 26 total cpu time spent up to now is 71.7 secs Computing kpt #: 27 total cpu time spent up to now is 73.0 secs Computing kpt #: 28 total cpu time spent up to now is 74.4 secs Computing kpt #: 29 total cpu time spent up to now is 75.6 secs Computing kpt #: 30 total cpu time spent up to now is 77.0 secs Computing kpt #: 31 total cpu time spent up to now is 78.4 secs Computing kpt #: 32 total cpu time spent up to now is 79.6 secs Computing kpt #: 33 total cpu time spent up to now is 81.0 secs Computing kpt #: 34 total cpu time spent up to now is 82.2 secs Computing kpt #: 35 total cpu time spent up to now is 83.7 secs Computing kpt #: 36 total cpu time spent up to now is 85.0 secs Computing kpt #: 37 total cpu time spent up to now is 86.3 secs Computing kpt #: 38 total cpu time spent up to now is 87.6 secs Computing kpt #: 39 total cpu time spent up to now is 88.8 secs Computing kpt #: 40 total cpu time spent up to now is 89.9 secs Computing kpt #: 41 total cpu time spent up to now is 91.2 secs Computing kpt #: 42 total cpu time spent up to now is 92.5 secs Computing kpt #: 43 total cpu time spent up to now is 93.9 secs Computing kpt #: 44 total cpu time spent up to now is 95.3 secs Computing kpt #: 45 total cpu time spent up to now is 96.5 secs Computing kpt #: 46 total cpu time spent up to now is 97.7 secs Computing kpt #: 47 total cpu time spent up to now is 99.0 secs Computing kpt #: 48 total cpu time spent up to now is 100.2 secs Computing kpt #: 49 total cpu time spent up to now is 101.5 secs Computing kpt #: 50 total cpu time spent up to now is 102.8 secs Computing kpt #: 51 total cpu time spent up to now is 104.0 secs Computing kpt #: 52 total cpu time spent up to now is 105.2 secs Computing kpt #: 53 total cpu time spent up to now is 106.6 secs Computing kpt #: 54 total cpu time spent up to now is 107.9 secs Computing kpt #: 55 total cpu time spent up to now is 109.2 secs Computing kpt #: 56 total cpu time spent up to now is 110.3 secs Computing kpt #: 57 total cpu time spent up to now is 111.6 secs Computing kpt #: 58 total cpu time spent up to now is 112.9 secs Computing kpt #: 59 total cpu time spent up to now is 114.1 secs Computing kpt #: 60 total cpu time spent up to now is 115.3 secs Computing kpt #: 61 total cpu time spent up to now is 116.4 secs Computing kpt #: 62 total cpu time spent up to now is 117.6 secs Computing kpt #: 63 total cpu time spent up to now is 118.8 secs Computing kpt #: 64 total cpu time spent up to now is 120.0 secs Computing kpt #: 65 total cpu time spent up to now is 121.2 secs Computing kpt #: 66 total cpu time spent up to now is 122.4 secs Computing kpt #: 67 total cpu time spent up to now is 123.6 secs Computing kpt #: 68 total cpu time spent up to now is 124.7 secs Computing kpt #: 69 total cpu time spent up to now is 125.9 secs Computing kpt #: 70 total cpu time spent up to now is 127.1 secs Computing kpt #: 71 total cpu time spent up to now is 128.2 secs Computing kpt #: 72 total cpu time spent up to now is 129.4 secs Computing kpt #: 73 total cpu time spent up to now is 130.5 secs Computing kpt #: 74 total cpu time spent up to now is 131.6 secs Computing kpt #: 75 total cpu time spent up to now is 132.8 secs Computing kpt #: 76 total cpu time spent up to now is 133.9 secs Computing kpt #: 77 total cpu time spent up to now is 135.1 secs Computing kpt #: 78 total cpu time spent up to now is 136.3 secs Computing kpt #: 79 total cpu time spent up to now is 137.5 secs Computing kpt #: 80 total cpu time spent up to now is 138.7 secs Computing kpt #: 81 total cpu time spent up to now is 140.0 secs Computing kpt #: 82 total cpu time spent up to now is 141.2 secs Computing kpt #: 83 total cpu time spent up to now is 142.3 secs Computing kpt #: 84 total cpu time spent up to now is 143.6 secs Computing kpt #: 85 total cpu time spent up to now is 144.8 secs Computing kpt #: 86 total cpu time spent up to now is 146.0 secs Computing kpt #: 87 total cpu time spent up to now is 147.2 secs Computing kpt #: 88 total cpu time spent up to now is 148.5 secs Computing kpt #: 89 total cpu time spent up to now is 149.8 secs Computing kpt #: 90 total cpu time spent up to now is 151.1 secs Computing kpt #: 91 total cpu time spent up to now is 152.7 secs Computing kpt #: 92 total cpu time spent up to now is 154.0 secs Computing kpt #: 93 total cpu time spent up to now is 155.4 secs Computing kpt #: 94 total cpu time spent up to now is 156.8 secs Computing kpt #: 95 total cpu time spent up to now is 158.7 secs Computing kpt #: 96 total cpu time spent up to now is 160.0 secs Computing kpt #: 97 total cpu time spent up to now is 161.6 secs Computing kpt #: 98 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 163.9 secs Computing kpt #: 99 total cpu time spent up to now is 165.3 secs Computing kpt #: 100 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 167.5 secs Computing kpt #: 101 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 169.7 secs Computing kpt #: 102 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 172.0 secs Computing kpt #: 103 total cpu time spent up to now is 174.1 secs Computing kpt #: 104 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 176.4 secs Computing kpt #: 105 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 178.6 secs Computing kpt #: 106 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 180.9 secs Computing kpt #: 107 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 183.2 secs Computing kpt #: 108 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 185.4 secs Computing kpt #: 109 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 187.7 secs Computing kpt #: 110 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 189.9 secs Computing kpt #: 111 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 192.2 secs Computing kpt #: 112 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 194.5 secs Computing kpt #: 113 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 196.7 secs Computing kpt #: 114 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 199.0 secs Computing kpt #: 115 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 201.3 secs Computing kpt #: 116 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 203.6 secs Computing kpt #: 117 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 205.9 secs Computing kpt #: 118 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 208.1 secs Computing kpt #: 119 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 210.5 secs Computing kpt #: 120 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 212.8 secs Computing kpt #: 121 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 214.9 secs Computing kpt #: 122 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 217.1 secs Computing kpt #: 123 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 219.3 secs Computing kpt #: 124 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 221.4 secs Computing kpt #: 125 total cpu time spent up to now is 222.8 secs Computing kpt #: 126 total cpu time spent up to now is 224.2 secs Computing kpt #: 127 total cpu time spent up to now is 225.7 secs Computing kpt #: 128 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 227.8 secs Computing kpt #: 129 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 229.9 secs Computing kpt #: 130 total cpu time spent up to now is 231.3 secs Computing kpt #: 131 total cpu time spent up to now is 232.6 secs Computing kpt #: 132 total cpu time spent up to now is 233.9 secs Computing kpt #: 133 total cpu time spent up to now is 235.3 secs Computing kpt #: 134 total cpu time spent up to now is 236.6 secs Computing kpt #: 135 total cpu time spent up to now is 237.8 secs Computing kpt #: 136 total cpu time spent up to now is 239.1 secs Computing kpt #: 137 total cpu time spent up to now is 240.5 secs Computing kpt #: 138 total cpu time spent up to now is 241.9 secs Computing kpt #: 139 total cpu time spent up to now is 243.2 secs Computing kpt #: 140 total cpu time spent up to now is 244.5 secs Computing kpt #: 141 total cpu time spent up to now is 245.8 secs Computing kpt #: 142 total cpu time spent up to now is 247.1 secs Computing kpt #: 143 total cpu time spent up to now is 248.3 secs Computing kpt #: 144 total cpu time spent up to now is 249.5 secs Computing kpt #: 145 total cpu time spent up to now is 250.6 secs Computing kpt #: 146 total cpu time spent up to now is 251.8 secs Computing kpt #: 147 total cpu time spent up to now is 253.0 secs Computing kpt #: 148 total cpu time spent up to now is 254.2 secs Computing kpt #: 149 total cpu time spent up to now is 255.3 secs Computing kpt #: 150 total cpu time spent up to now is 256.4 secs Computing kpt #: 151 total cpu time spent up to now is 257.5 secs Computing kpt #: 152 total cpu time spent up to now is 258.5 secs Computing kpt #: 153 total cpu time spent up to now is 259.6 secs Computing kpt #: 154 total cpu time spent up to now is 260.7 secs Computing kpt #: 155 total cpu time spent up to now is 261.7 secs Computing kpt #: 156 total cpu time spent up to now is 262.7 secs Computing kpt #: 157 total cpu time spent up to now is 263.9 secs Computing kpt #: 158 total cpu time spent up to now is 265.0 secs Computing kpt #: 159 total cpu time spent up to now is 266.1 secs Computing kpt #: 160 total cpu time spent up to now is 267.1 secs Computing kpt #: 161 total cpu time spent up to now is 268.3 secs Computing kpt #: 162 total cpu time spent up to now is 269.4 secs Computing kpt #: 163 total cpu time spent up to now is 271.1 secs Computing kpt #: 164 total cpu time spent up to now is 272.3 secs Computing kpt #: 165 total cpu time spent up to now is 273.6 secs Computing kpt #: 166 total cpu time spent up to now is 274.9 secs Computing kpt #: 167 total cpu time spent up to now is 276.1 secs Computing kpt #: 168 total cpu time spent up to now is 277.4 secs Computing kpt #: 169 total cpu time spent up to now is 278.6 secs Computing kpt #: 170 total cpu time spent up to now is 279.7 secs Computing kpt #: 171 total cpu time spent up to now is 280.9 secs Computing kpt #: 172 total cpu time spent up to now is 282.1 secs Computing kpt #: 173 total cpu time spent up to now is 283.4 secs Computing kpt #: 174 total cpu time spent up to now is 284.5 secs Computing kpt #: 175 total cpu time spent up to now is 285.8 secs Computing kpt #: 176 total cpu time spent up to now is 287.0 secs Computing kpt #: 177 total cpu time spent up to now is 288.3 secs Computing kpt #: 178 total cpu time spent up to now is 289.5 secs Computing kpt #: 179 total cpu time spent up to now is 290.7 secs Computing kpt #: 180 total cpu time spent up to now is 292.0 secs Computing kpt #: 181 total cpu time spent up to now is 293.2 secs Computing kpt #: 182 total cpu time spent up to now is 294.4 secs Computing kpt #: 183 total cpu time spent up to now is 295.7 secs Computing kpt #: 184 total cpu time spent up to now is 296.9 secs Computing kpt #: 185 total cpu time spent up to now is 298.1 secs Computing kpt #: 186 total cpu time spent up to now is 299.3 secs Computing kpt #: 187 total cpu time spent up to now is 300.5 secs Computing kpt #: 188 total cpu time spent up to now is 301.7 secs Computing kpt #: 189 total cpu time spent up to now is 302.9 secs Computing kpt #: 190 total cpu time spent up to now is 304.1 secs Computing kpt #: 191 total cpu time spent up to now is 305.2 secs Computing kpt #: 192 total cpu time spent up to now is 306.4 secs Computing kpt #: 193 total cpu time spent up to now is 307.6 secs Computing kpt #: 194 total cpu time spent up to now is 308.8 secs Computing kpt #: 195 total cpu time spent up to now is 309.9 secs Computing kpt #: 196 total cpu time spent up to now is 311.1 secs Computing kpt #: 197 total cpu time spent up to now is 312.2 secs Computing kpt #: 198 total cpu time spent up to now is 313.4 secs Computing kpt #: 199 total cpu time spent up to now is 314.5 secs Computing kpt #: 200 total cpu time spent up to now is 315.6 secs Computing kpt #: 201 total cpu time spent up to now is 316.7 secs Computing kpt #: 202 total cpu time spent up to now is 317.8 secs Computing kpt #: 203 total cpu time spent up to now is 319.0 secs Computing kpt #: 204 total cpu time spent up to now is 320.2 secs Computing kpt #: 205 total cpu time spent up to now is 321.3 secs Computing kpt #: 206 total cpu time spent up to now is 322.4 secs Computing kpt #: 207 total cpu time spent up to now is 323.5 secs Computing kpt #: 208 total cpu time spent up to now is 324.7 secs Computing kpt #: 209 total cpu time spent up to now is 325.8 secs Computing kpt #: 210 total cpu time spent up to now is 326.9 secs Computing kpt #: 211 total cpu time spent up to now is 328.0 secs Computing kpt #: 212 total cpu time spent up to now is 329.0 secs Computing kpt #: 213 total cpu time spent up to now is 330.2 secs Computing kpt #: 214 total cpu time spent up to now is 331.3 secs Computing kpt #: 215 total cpu time spent up to now is 332.5 secs Computing kpt #: 216 total cpu time spent up to now is 333.5 secs Computing kpt #: 217 total cpu time spent up to now is 334.6 secs Computing kpt #: 218 total cpu time spent up to now is 335.7 secs Computing kpt #: 219 total cpu time spent up to now is 336.9 secs Computing kpt #: 220 total cpu time spent up to now is 338.0 secs Computing kpt #: 221 total cpu time spent up to now is 339.1 secs Computing kpt #: 222 total cpu time spent up to now is 340.2 secs Computing kpt #: 223 total cpu time spent up to now is 341.3 secs Computing kpt #: 224 total cpu time spent up to now is 342.5 secs Computing kpt #: 225 total cpu time spent up to now is 343.6 secs Computing kpt #: 226 total cpu time spent up to now is 344.7 secs Computing kpt #: 227 total cpu time spent up to now is 345.8 secs Computing kpt #: 228 total cpu time spent up to now is 346.8 secs Computing kpt #: 229 total cpu time spent up to now is 348.0 secs Computing kpt #: 230 total cpu time spent up to now is 349.1 secs Computing kpt #: 231 total cpu time spent up to now is 350.2 secs Computing kpt #: 232 total cpu time spent up to now is 351.3 secs Computing kpt #: 233 total cpu time spent up to now is 352.4 secs Computing kpt #: 234 total cpu time spent up to now is 353.5 secs Computing kpt #: 235 total cpu time spent up to now is 354.7 secs Computing kpt #: 236 total cpu time spent up to now is 355.9 secs Computing kpt #: 237 total cpu time spent up to now is 357.0 secs Computing kpt #: 238 total cpu time spent up to now is 358.1 secs Computing kpt #: 239 total cpu time spent up to now is 359.2 secs Computing kpt #: 240 total cpu time spent up to now is 360.4 secs Computing kpt #: 241 total cpu time spent up to now is 361.5 secs Computing kpt #: 242 total cpu time spent up to now is 362.7 secs Computing kpt #: 243 total cpu time spent up to now is 363.9 secs Computing kpt #: 244 total cpu time spent up to now is 365.1 secs Computing kpt #: 245 total cpu time spent up to now is 366.3 secs Computing kpt #: 246 total cpu time spent up to now is 367.5 secs Computing kpt #: 247 total cpu time spent up to now is 368.7 secs Computing kpt #: 248 total cpu time spent up to now is 370.0 secs Computing kpt #: 249 total cpu time spent up to now is 371.3 secs Computing kpt #: 250 total cpu time spent up to now is 372.7 secs Computing kpt #: 251 total cpu time spent up to now is 374.0 secs Computing kpt #: 252 total cpu time spent up to now is 375.7 secs Computing kpt #: 253 total cpu time spent up to now is 377.2 secs Computing kpt #: 254 total cpu time spent up to now is 379.0 secs Computing kpt #: 255 total cpu time spent up to now is 380.4 secs Computing kpt #: 256 total cpu time spent up to now is 381.8 secs Computing kpt #: 257 total cpu time spent up to now is 383.1 secs Computing kpt #: 258 total cpu time spent up to now is 384.6 secs Computing kpt #: 259 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 387.0 secs Computing kpt #: 260 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 389.1 secs Computing kpt #: 261 total cpu time spent up to now is 390.4 secs Computing kpt #: 262 total cpu time spent up to now is 391.7 secs Computing kpt #: 263 total cpu time spent up to now is 393.0 secs Computing kpt #: 264 total cpu time spent up to now is 394.4 secs Computing kpt #: 265 total cpu time spent up to now is 396.0 secs Computing kpt #: 266 total cpu time spent up to now is 397.5 secs Computing kpt #: 267 total cpu time spent up to now is 398.8 secs Computing kpt #: 268 total cpu time spent up to now is 400.1 secs Computing kpt #: 269 total cpu time spent up to now is 401.4 secs Computing kpt #: 270 total cpu time spent up to now is 402.7 secs Computing kpt #: 271 total cpu time spent up to now is 404.0 secs Computing kpt #: 272 total cpu time spent up to now is 405.3 secs Computing kpt #: 273 total cpu time spent up to now is 406.5 secs Computing kpt #: 274 total cpu time spent up to now is 407.9 secs Computing kpt #: 275 total cpu time spent up to now is 409.4 secs Computing kpt #: 276 total cpu time spent up to now is 410.9 secs Computing kpt #: 277 total cpu time spent up to now is 412.4 secs Computing kpt #: 278 total cpu time spent up to now is 414.1 secs Computing kpt #: 279 total cpu time spent up to now is 415.8 secs Computing kpt #: 280 total cpu time spent up to now is 417.7 secs Computing kpt #: 281 total cpu time spent up to now is 419.4 secs Computing kpt #: 282 total cpu time spent up to now is 421.2 secs Computing kpt #: 283 total cpu time spent up to now is 422.9 secs Computing kpt #: 284 total cpu time spent up to now is 425.2 secs Computing kpt #: 285 total cpu time spent up to now is 427.1 secs Computing kpt #: 286 total cpu time spent up to now is 428.6 secs Computing kpt #: 287 total cpu time spent up to now is 430.0 secs Computing kpt #: 288 total cpu time spent up to now is 431.4 secs Computing kpt #: 289 total cpu time spent up to now is 432.7 secs Computing kpt #: 290 total cpu time spent up to now is 434.0 secs Computing kpt #: 291 total cpu time spent up to now is 435.2 secs Computing kpt #: 292 total cpu time spent up to now is 436.4 secs Computing kpt #: 293 total cpu time spent up to now is 437.6 secs Computing kpt #: 294 total cpu time spent up to now is 438.8 secs Computing kpt #: 295 total cpu time spent up to now is 440.1 secs Computing kpt #: 296 total cpu time spent up to now is 441.3 secs Computing kpt #: 297 total cpu time spent up to now is 442.5 secs Computing kpt #: 298 total cpu time spent up to now is 443.7 secs Computing kpt #: 299 total cpu time spent up to now is 444.9 secs Computing kpt #: 300 total cpu time spent up to now is 446.1 secs Computing kpt #: 301 total cpu time spent up to now is 447.3 secs Computing kpt #: 302 total cpu time spent up to now is 448.5 secs ethr = 3.13E-11, avg # of iterations = 54.1 total cpu time spent up to now is 448.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2725 PWs) bands (ev): -25.2160 -25.2160 -23.4714 -23.4714 -17.8135 -17.8135 -17.8111 -17.8111 -8.8789 -8.8789 -8.6330 -8.6330 -8.5916 -8.5916 -7.1502 -7.1502 -5.2585 -5.2585 -4.7163 -4.7163 -4.7108 -4.7108 0.3203 0.3203 0.3296 0.3296 0.6065 0.6065 0.6210 0.6210 2.3012 2.3012 6.1350 6.1350 7.7352 7.7352 10.8794 10.8794 10.8807 10.8807 k = 0.0132-0.0027-0.0023 ( 2735 PWs) bands (ev): -25.2160 -25.2160 -23.4714 -23.4714 -17.8135 -17.8135 -17.8112 -17.8112 -8.8817 -8.8764 -8.6365 -8.6301 -8.5917 -8.5917 -7.1498 -7.1487 -5.2588 -5.2588 -4.7163 -4.7162 -4.7108 -4.7108 0.3201 0.3203 0.3293 0.3296 0.6062 0.6063 0.6206 0.6209 2.3006 2.3007 6.1347 6.1347 7.7378 7.7379 10.8801 10.8801 10.8816 10.8816 k = 0.0263-0.0054-0.0046 ( 2739 PWs) bands (ev): -25.2159 -25.2159 -23.4715 -23.4715 -17.8137 -17.8137 -17.8112 -17.8112 -8.8848 -8.8742 -8.6405 -8.6277 -8.5919 -8.5919 -7.1477 -7.1455 -5.2596 -5.2596 -4.7163 -4.7163 -4.7107 -4.7107 0.3197 0.3200 0.3289 0.3295 0.6055 0.6057 0.6198 0.6203 2.2992 2.2994 6.1338 6.1339 7.7457 7.7458 10.8816 10.8816 10.8848 10.8849 k = 0.0395-0.0081-0.0069 ( 2741 PWs) bands (ev): -25.2157 -25.2157 -23.4715 -23.4715 -17.8139 -17.8139 -17.8114 -17.8114 -8.8882 -8.8723 -8.6451 -8.6259 -8.5923 -8.5921 -7.1439 -7.1405 -5.2610 -5.2609 -4.7164 -4.7164 -4.7105 -4.7105 0.3191 0.3195 0.3283 0.3292 0.6043 0.6047 0.6186 0.6194 2.2968 2.2972 6.1324 6.1325 7.7588 7.7590 10.8838 10.8838 10.8905 10.8908 k = 0.0526-0.0109-0.0092 ( 2743 PWs) bands (ev): -25.2154 -25.2154 -23.4716 -23.4716 -17.8142 -17.8142 -17.8115 -17.8115 -8.8918 -8.8708 -8.6502 -8.6246 -8.5928 -8.5925 -7.1383 -7.1339 -5.2629 -5.2628 -4.7168 -4.7168 -4.7100 -4.7100 0.3181 0.3187 0.3275 0.3287 0.6027 0.6033 0.6172 0.6182 2.2936 2.2940 6.1306 6.1306 7.7771 7.7773 10.8866 10.8866 10.8986 10.8989 k = 0.0658-0.0136-0.0115 ( 2741 PWs) bands (ev): -25.2151 -25.2151 -23.4717 -23.4717 -17.8148 -17.8147 -17.8116 -17.8116 -8.8956 -8.8696 -8.6557 -8.6238 -8.5934 -8.5928 -7.1310 -7.1256 -5.2654 -5.2652 -4.7175 -4.7175 -4.7092 -4.7091 0.3169 0.3175 0.3264 0.3278 0.6006 0.6014 0.6157 0.6168 2.2895 2.2901 6.1282 6.1283 7.8003 7.8006 10.8899 10.8900 10.9090 10.9093 k = 0.0789-0.0163-0.0137 ( 2745 PWs) bands (ev): -25.2147 -25.2147 -23.4719 -23.4719 -17.8155 -17.8154 -17.8116 -17.8116 -8.8997 -8.8688 -8.6615 -8.6236 -8.5943 -8.5933 -7.1220 -7.1157 -5.2683 -5.2682 -4.7186 -4.7186 -4.7079 -4.7079 0.3152 0.3160 0.3249 0.3266 0.5981 0.5993 0.6142 0.6154 2.2845 2.2852 6.1255 6.1256 7.8284 7.8288 10.8936 10.8937 10.9216 10.9220 k = 0.0921-0.0190-0.0160 ( 2753 PWs) bands (ev): -25.2143 -25.2143 -23.4720 -23.4720 -17.8163 -17.8163 -17.8116 -17.8116 -8.9039 -8.8685 -8.6677 -8.6238 -8.5952 -8.5938 -7.1115 -7.1043 -5.2717 -5.2716 -4.7200 -4.7199 -4.7064 -4.7064 0.3131 0.3140 0.3229 0.3249 0.5955 0.5969 0.6127 0.6139 2.2787 2.2795 6.1225 6.1226 7.8612 7.8616 10.8976 10.8977 10.9363 10.9368 k = 0.1053-0.0217-0.0183 ( 2753 PWs) bands (ev): -25.2138 -25.2138 -23.4722 -23.4722 -17.8173 -17.8173 -17.8116 -17.8116 -8.9084 -8.8685 -8.6740 -8.6246 -8.5962 -8.5943 -7.0995 -7.0915 -5.2757 -5.2755 -4.7216 -4.7216 -4.7046 -4.7045 0.3103 0.3114 0.3205 0.3226 0.5930 0.5946 0.6113 0.6125 2.2722 2.2731 6.1193 6.1194 7.8985 7.8989 10.9015 10.9017 10.9530 10.9536 k = 0.1184-0.0244-0.0206 ( 2757 PWs) bands (ev): -25.2132 -25.2132 -23.4724 -23.4724 -17.8185 -17.8185 -17.8115 -17.8115 -8.9130 -8.8690 -8.6805 -8.6258 -8.5973 -8.5949 -7.0861 -7.0774 -5.2800 -5.2798 -4.7236 -4.7235 -4.7025 -4.7024 0.3068 0.3081 0.3177 0.3198 0.5908 0.5927 0.6098 0.6110 2.2650 2.2659 6.1159 6.1160 7.9400 7.9405 10.9052 10.9055 10.9718 10.9724 k = 0.1316-0.0271-0.0229 ( 2755 PWs) bands (ev): -25.2126 -25.2126 -23.4726 -23.4726 -17.8198 -17.8197 -17.8115 -17.8115 -8.9177 -8.8700 -8.6870 -8.6275 -8.5984 -8.5956 -7.0713 -7.0621 -5.2848 -5.2846 -4.7258 -4.7257 -4.7002 -4.7001 0.3022 0.3037 0.3146 0.3167 0.5892 0.5912 0.6083 0.6096 2.2570 2.2581 6.1124 6.1126 7.9855 7.9861 10.9084 10.9087 10.9925 10.9932 k = 0.1447-0.0299-0.0252 ( 2759 PWs) bands (ev): -25.2119 -25.2119 -23.4729 -23.4729 -17.8211 -17.8211 -17.8113 -17.8113 -8.9226 -8.8716 -8.6934 -8.6296 -8.5996 -8.5962 -7.0554 -7.0456 -5.2900 -5.2898 -4.7282 -4.7281 -4.6976 -4.6976 0.2962 0.2980 0.3113 0.3133 0.5884 0.5904 0.6068 0.6081 2.2485 2.2496 6.1089 6.1091 8.0348 8.0355 10.9108 10.9113 11.0149 11.0156 k = 0.1579-0.0326-0.0275 ( 2755 PWs) bands (ev): -25.2112 -25.2112 -23.4731 -23.4731 -17.8226 -17.8226 -17.8112 -17.8112 -8.9276 -8.8736 -8.6996 -8.6321 -8.6006 -8.5969 -7.0383 -7.0281 -5.2955 -5.2953 -4.7309 -4.7307 -4.6949 -4.6948 0.2886 0.2906 0.3082 0.3100 0.5885 0.5905 0.6053 0.6067 2.2394 2.2406 6.1054 6.1056 8.0876 8.0883 10.9122 10.9128 11.0390 11.0398 k = 0.1711-0.0353-0.0298 ( 2756 PWs) bands (ev): -25.2104 -25.2104 -23.4734 -23.4734 -17.8242 -17.8242 -17.8111 -17.8111 -8.9327 -8.8762 -8.7056 -8.6351 -8.6017 -8.5976 -7.0203 -7.0097 -5.3014 -5.3012 -4.7338 -4.7336 -4.6920 -4.6920 0.2795 0.2816 0.3050 0.3067 0.5897 0.5915 0.6038 0.6054 2.2298 2.2311 6.1021 6.1023 8.1437 8.1445 10.9124 10.9130 11.0646 11.0654 k = 0.1842-0.0380-0.0321 ( 2760 PWs) bands (ev): -25.2096 -25.2096 -23.4737 -23.4737 -17.8259 -17.8258 -17.8109 -17.8109 -8.9378 -8.8794 -8.7113 -8.6383 -8.6027 -8.5984 -7.0013 -6.9906 -5.3076 -5.3074 -4.7369 -4.7367 -4.6890 -4.6889 0.2688 0.2710 0.3019 0.3035 0.5919 0.5932 0.6023 0.6043 2.2198 2.2211 6.0989 6.0991 8.2027 8.2036 10.9111 10.9119 11.0916 11.0925 k = 0.1974-0.0407-0.0344 ( 2757 PWs) bands (ev): -25.2088 -25.2088 -23.4740 -23.4740 -17.8276 -17.8276 -17.8108 -17.8108 -8.9429 -8.8832 -8.7165 -8.6419 -8.6036 -8.5992 -6.9817 -6.9707 -5.3141 -5.3139 -4.7401 -4.7399 -4.6858 -4.6858 0.2568 0.2589 0.2987 0.3003 0.5947 0.5951 0.6013 0.6041 2.2094 2.2107 6.0958 6.0961 8.2645 8.2654 10.9083 10.9092 11.1199 11.1207 k = 0.2105-0.0434-0.0366 ( 2759 PWs) bands (ev): -25.2079 -25.2079 -23.4743 -23.4743 -17.8294 -17.8293 -17.8106 -17.8106 -8.9480 -8.8875 -8.7212 -8.6456 -8.6045 -8.5999 -6.9614 -6.9503 -5.3209 -5.3206 -4.7436 -4.7433 -4.6826 -4.6825 0.2435 0.2456 0.2956 0.2971 0.5958 0.5963 0.6025 0.6059 2.1987 2.2001 6.0930 6.0933 8.3287 8.3297 10.9038 10.9048 11.1492 11.1500 k = 0.2237-0.0461-0.0389 ( 2765 PWs) bands (ev): -25.2071 -25.2071 -23.4746 -23.4746 -17.8312 -17.8311 -17.8105 -17.8105 -8.9531 -8.8923 -8.7255 -8.6496 -8.6054 -8.6007 -6.9406 -6.9295 -5.3278 -5.3275 -4.7472 -4.7469 -4.6792 -4.6792 0.2293 0.2311 0.2925 0.2940 0.5952 0.5955 0.6069 0.6100 2.1877 2.1892 6.0904 6.0907 8.3950 8.3961 10.8976 10.8987 11.1794 11.1803 k = 0.2368-0.0489-0.0412 ( 2759 PWs) bands (ev): -25.2062 -25.2062 -23.4749 -23.4749 -17.8330 -17.8330 -17.8103 -17.8103 -8.9581 -8.8976 -8.7292 -8.6537 -8.6062 -8.6015 -6.9195 -6.9085 -5.3349 -5.3346 -4.7510 -4.7506 -4.6758 -4.6758 0.2142 0.2159 0.2894 0.2908 0.5939 0.5939 0.6128 0.6155 2.1767 2.1782 6.0880 6.0883 8.4631 8.4643 10.8896 10.8908 11.2103 11.2112 k = 0.2500-0.0516-0.0435 ( 2755 PWs) bands (ev): -25.2053 -25.2053 -23.4753 -23.4753 -17.8348 -17.8348 -17.8101 -17.8101 -8.9630 -8.9033 -8.7324 -8.6579 -8.6069 -8.6023 -6.8981 -6.8872 -5.3421 -5.3418 -4.7548 -4.7544 -4.6724 -4.6723 0.1984 0.2000 0.2863 0.2877 0.5922 0.5923 0.6196 0.6219 2.1656 2.1670 6.0859 6.0862 8.5328 8.5340 10.8799 10.8813 11.2417 11.2426 k = 0.2632-0.0543-0.0458 ( 2757 PWs) bands (ev): -25.2044 -25.2044 -23.4756 -23.4756 -17.8367 -17.8367 -17.8099 -17.8099 -8.9678 -8.9093 -8.7352 -8.6622 -8.6076 -8.6031 -6.8766 -6.8659 -5.3494 -5.3492 -4.7588 -4.7583 -4.6690 -4.6689 0.1822 0.1837 0.2832 0.2846 0.5905 0.5906 0.6268 0.6289 2.1544 2.1559 6.0841 6.0844 8.6036 8.6049 10.8686 10.8701 11.2734 11.2743 k = 0.2763-0.0570-0.0481 ( 2755 PWs) bands (ev): -25.2035 -25.2035 -23.4759 -23.4759 -17.8385 -17.8385 -17.8098 -17.8098 -8.9724 -8.9156 -8.7374 -8.6665 -8.6083 -8.6039 -6.8552 -6.8447 -5.3567 -5.3565 -4.7628 -4.7623 -4.6655 -4.6655 0.1658 0.1671 0.2802 0.2815 0.5887 0.5889 0.6345 0.6364 2.1434 2.1448 6.0824 6.0828 8.6752 8.6766 10.8557 10.8573 11.3053 11.3062 k = 0.2895-0.0597-0.0504 ( 2755 PWs) bands (ev): -25.2026 -25.2026 -23.4762 -23.4762 -17.8403 -17.8403 -17.8096 -17.8096 -8.9769 -8.9221 -8.7392 -8.6708 -8.6090 -8.6047 -6.8340 -6.8238 -5.3641 -5.3639 -4.7668 -4.7663 -4.6621 -4.6621 0.1494 0.1505 0.2773 0.2785 0.5869 0.5871 0.6425 0.6441 2.1325 2.1339 6.0811 6.0814 8.7474 8.7488 10.8413 10.8430 11.3370 11.3379 k = 0.3026-0.0624-0.0527 ( 2758 PWs) bands (ev): -25.2018 -25.2018 -23.4765 -23.4765 -17.8421 -17.8421 -17.8094 -17.8094 -8.9811 -8.9287 -8.7406 -8.6751 -8.6096 -8.6055 -6.8130 -6.8032 -5.3714 -5.3712 -4.7709 -4.7704 -4.6588 -4.6588 0.1331 0.1341 0.2744 0.2756 0.5852 0.5854 0.6505 0.6520 2.1218 2.1232 6.0799 6.0802 8.8196 8.8210 10.8256 10.8274 11.3684 11.3693 k = 0.3158-0.0651-0.0550 ( 2760 PWs) bands (ev): -25.2009 -25.2009 -23.4768 -23.4768 -17.8438 -17.8438 -17.8093 -17.8093 -8.9851 -8.9354 -8.7416 -8.6794 -8.6102 -8.6063 -6.7926 -6.7831 -5.3786 -5.3784 -4.7749 -4.7743 -4.6556 -4.6555 0.1171 0.1179 0.2717 0.2728 0.5835 0.5837 0.6586 0.6599 2.1114 2.1128 6.0790 6.0793 8.8915 8.8930 10.8087 10.8106 11.3993 11.4001 k = 0.3289-0.0679-0.0573 ( 2764 PWs) bands (ev): -25.2001 -25.2001 -23.4771 -23.4771 -17.8455 -17.8455 -17.8091 -17.8091 -8.9889 -8.9420 -8.7422 -8.6836 -8.6107 -8.6070 -6.7727 -6.7637 -5.3856 -5.3854 -4.7788 -4.7783 -4.6525 -4.6524 0.1015 0.1022 0.2690 0.2701 0.5819 0.5820 0.6666 0.6677 2.1014 2.1027 6.0782 6.0785 8.9626 8.9642 10.7907 10.7928 11.4293 11.4301 k = 0.3421-0.0706-0.0596 ( 2764 PWs) bands (ev): -25.1994 -25.1994 -23.4774 -23.4774 -17.8471 -17.8470 -17.8089 -17.8089 -8.9923 -8.9485 -8.7425 -8.6877 -8.6112 -8.6077 -6.7535 -6.7450 -5.3924 -5.3923 -4.7827 -4.7821 -4.6495 -4.6494 0.0865 0.0871 0.2665 0.2675 0.5803 0.5805 0.6744 0.6754 2.0919 2.0931 6.0776 6.0779 9.0325 9.0342 10.7719 10.7740 11.4584 11.4591 k = 0.3553-0.0733-0.0618 ( 2760 PWs) bands (ev): -25.1986 -25.1986 -23.4777 -23.4777 -17.8486 -17.8485 -17.8088 -17.8088 -8.9954 -8.9548 -8.7425 -8.6917 -8.6116 -8.6084 -6.7352 -6.7273 -5.3990 -5.3989 -4.7863 -4.7858 -4.6466 -4.6466 0.0722 0.0728 0.2642 0.2651 0.5789 0.5790 0.6819 0.6827 2.0828 2.0840 6.0772 6.0775 9.1008 9.1024 10.7525 10.7546 11.4861 11.4868 k = 0.3684-0.0760-0.0641 ( 2760 PWs) bands (ev): -25.1979 -25.1979 -23.4779 -23.4779 -17.8500 -17.8499 -17.8087 -17.8087 -8.9981 -8.9610 -8.7422 -8.6957 -8.6120 -8.6090 -6.7179 -6.7106 -5.4053 -5.4052 -4.7899 -4.7893 -4.6439 -4.6439 0.0588 0.0593 0.2620 0.2628 0.5775 0.5776 0.6890 0.6897 2.0743 2.0754 6.0769 6.0772 9.1668 9.1685 10.7326 10.7347 11.5124 11.5131 k = 0.3816-0.0787-0.0664 ( 2758 PWs) bands (ev): -25.1973 -25.1973 -23.4782 -23.4782 -17.8513 -17.8513 -17.8085 -17.8085 -9.0005 -8.9668 -8.7417 -8.6995 -8.6123 -8.6096 -6.7017 -6.6950 -5.4112 -5.4111 -4.7932 -4.7927 -4.6415 -4.6414 0.0464 0.0468 0.2599 0.2607 0.5762 0.5763 0.6957 0.6963 2.0664 2.0675 6.0767 6.0770 9.2300 9.2316 10.7125 10.7146 11.5370 11.5376 k = 0.3947-0.0814-0.0687 ( 2759 PWs) bands (ev): -25.1967 -25.1967 -23.4784 -23.4784 -17.8525 -17.8524 -17.8084 -17.8084 -9.0024 -8.9724 -8.7409 -8.7031 -8.6126 -8.6102 -6.6868 -6.6807 -5.4166 -5.4166 -4.7962 -4.7957 -4.6392 -4.6392 0.0350 0.0353 0.2581 0.2588 0.5751 0.5752 0.7018 0.7023 2.0593 2.0602 6.0766 6.0769 9.2897 9.2913 10.6925 10.6946 11.5597 11.5602 k = 0.4079-0.0841-0.0710 ( 2759 PWs) bands (ev): -25.1962 -25.1962 -23.4786 -23.4786 -17.8535 -17.8535 -17.8083 -17.8083 -9.0040 -8.9776 -8.7399 -8.7067 -8.6129 -8.6107 -6.6732 -6.6679 -5.4216 -5.4216 -4.7990 -4.7986 -4.6371 -4.6371 0.0247 0.0250 0.2565 0.2571 0.5740 0.5741 0.7074 0.7078 2.0528 2.0536 6.0766 6.0768 9.3452 9.3468 10.6730 10.6751 11.5802 11.5807 k = 0.4211-0.0869-0.0733 ( 2763 PWs) bands (ev): -25.1957 -25.1957 -23.4787 -23.4787 -17.8545 -17.8545 -17.8082 -17.8082 -9.0051 -8.9824 -8.7387 -8.7101 -8.6131 -8.6112 -6.6612 -6.6565 -5.4261 -5.4260 -4.8015 -4.8011 -4.6353 -4.6353 0.0156 0.0158 0.2550 0.2556 0.5731 0.5732 0.7123 0.7127 2.0471 2.0479 6.0766 6.0768 9.3959 9.3974 10.6545 10.6564 11.5984 11.5988 k = 0.4342-0.0896-0.0756 ( 2761 PWs) bands (ev): -25.1953 -25.1953 -23.4789 -23.4789 -17.8553 -17.8553 -17.8082 -17.8082 -9.0058 -8.9868 -8.7373 -8.7134 -8.6132 -8.6117 -6.6507 -6.6468 -5.4299 -5.4299 -4.8036 -4.8033 -4.6338 -4.6338 0.0079 0.0080 0.2538 0.2542 0.5723 0.5724 0.7166 0.7169 2.0423 2.0429 6.0767 6.0769 9.4409 9.4422 10.6374 10.6391 11.6141 11.6145 k = 0.4474-0.0923-0.0779 ( 2765 PWs) bands (ev): -25.1950 -25.1950 -23.4790 -23.4790 -17.8560 -17.8559 -17.8081 -17.8081 -9.0061 -8.9908 -8.7357 -8.7165 -8.6133 -8.6121 -6.6420 -6.6388 -5.4332 -5.4332 -4.8054 -4.8051 -4.6325 -4.6325 0.0014 0.0016 0.2528 0.2531 0.5717 0.5717 0.7201 0.7203 2.0383 2.0388 6.0768 6.0769 9.4793 9.4805 10.6223 10.6237 11.6272 11.6275 k = 0.4605-0.0950-0.0802 ( 2763 PWs) bands (ev): -25.1948 -25.1948 -23.4791 -23.4791 -17.8565 -17.8565 -17.8080 -17.8080 -9.0058 -8.9944 -8.7339 -8.7195 -8.6133 -8.6124 -6.6350 -6.6326 -5.4357 -5.4357 -4.8068 -4.8066 -4.6315 -4.6315 -0.0036 -0.0035 0.2520 0.2523 0.5712 0.5712 0.7229 0.7231 2.0351 2.0355 6.0768 6.0769 9.5104 9.5113 10.6097 10.6109 11.6376 11.6378 k = 0.4737-0.0977-0.0825 ( 2765 PWs) bands (ev): -25.1946 -25.1946 -23.4792 -23.4792 -17.8569 -17.8569 -17.8080 -17.8080 -9.0051 -8.9975 -8.7319 -8.7223 -8.6133 -8.6127 -6.6298 -6.6282 -5.4376 -5.4376 -4.8078 -4.8076 -4.6308 -4.6308 -0.0073 -0.0072 0.2515 0.2516 0.5709 0.5709 0.7249 0.7250 2.0329 2.0331 6.0769 6.0770 9.5333 9.5339 10.6003 10.6011 11.6450 11.6452 k = 0.4868-0.1004-0.0848 ( 2762 PWs) bands (ev): -25.1945 -25.1945 -23.4792 -23.4792 -17.8571 -17.8571 -17.8080 -17.8080 -9.0039 -9.0001 -8.7298 -8.7250 -8.6132 -8.6129 -6.6265 -6.6257 -5.4387 -5.4387 -4.8084 -4.8083 -4.6303 -4.6303 -0.0094 -0.0094 0.2511 0.2512 0.5706 0.5707 0.7262 0.7262 2.0316 2.0317 6.0770 6.0770 9.5474 9.5477 10.5945 10.5949 11.6496 11.6497 k = 0.5000-0.1031-0.0870 ( 2762 PWs) bands (ev): -25.1944 -25.1944 -23.4792 -23.4792 -17.8572 -17.8572 -17.8080 -17.8080 -9.0023 -9.0023 -8.7274 -8.7274 -8.6131 -8.6131 -6.6252 -6.6252 -5.4391 -5.4391 -4.8085 -4.8085 -4.6302 -4.6302 -0.0102 -0.0102 0.2511 0.2511 0.5706 0.5706 0.7266 0.7266 2.0312 2.0312 6.0770 6.0770 9.5523 9.5523 10.5927 10.5927 11.6511 11.6511 k = 0.5000-0.1031-0.0870 ( 2762 PWs) bands (ev): -25.1944 -25.1944 -23.4792 -23.4792 -17.8572 -17.8572 -17.8080 -17.8080 -9.0023 -9.0023 -8.7274 -8.7274 -8.6131 -8.6131 -6.6252 -6.6252 -5.4391 -5.4391 -4.8085 -4.8085 -4.6302 -4.6302 -0.0102 -0.0102 0.2511 0.2511 0.5706 0.5706 0.7266 0.7266 2.0312 2.0312 6.0770 6.0770 9.5523 9.5523 10.5927 10.5927 11.6511 11.6511 k = 0.5000-0.0945-0.0973 ( 2762 PWs) bands (ev): -25.1944 -25.1944 -23.4792 -23.4792 -17.8572 -17.8571 -17.8081 -17.8080 -9.0026 -9.0014 -8.7281 -8.7267 -8.6135 -8.6128 -6.6255 -6.6253 -5.4393 -5.4391 -4.8092 -4.8087 -4.6302 -4.6296 -0.0106 -0.0098 0.2513 0.2514 0.5698 0.5704 0.7267 0.7272 2.0311 2.0312 6.0769 6.0770 9.5533 9.5534 10.5939 10.5940 11.6499 11.6504 k = 0.5000-0.0858-0.1076 ( 2764 PWs) bands (ev): -25.1944 -25.1944 -23.4791 -23.4791 -17.8574 -17.8572 -17.8084 -17.8081 -9.0024 -9.0000 -8.7287 -8.7259 -8.6141 -8.6126 -6.6263 -6.6258 -5.4397 -5.4394 -4.8107 -4.8096 -4.6296 -4.6284 -0.0111 -0.0096 0.2520 0.2523 0.5683 0.5695 0.7276 0.7286 2.0310 2.0313 6.0768 6.0770 9.5564 9.5567 10.5975 10.5978 11.6468 11.6477 k = 0.5000-0.0772-0.1178 ( 2766 PWs) bands (ev): -25.1943 -25.1943 -23.4790 -23.4790 -17.8575 -17.8572 -17.8088 -17.8084 -9.0017 -8.9981 -8.7292 -8.7251 -8.6148 -8.6126 -6.6275 -6.6268 -5.4403 -5.4399 -4.8129 -4.8113 -4.6285 -4.6267 -0.0117 -0.0094 0.2533 0.2538 0.5660 0.5677 0.7291 0.7307 2.0309 2.0314 6.0767 6.0769 9.5616 9.5620 10.6037 10.6041 11.6420 11.6434 k = 0.5000-0.0685-0.1281 ( 2760 PWs) bands (ev): -25.1942 -25.1942 -23.4789 -23.4789 -17.8578 -17.8573 -17.8093 -17.8089 -9.0005 -8.9956 -8.7297 -8.7242 -8.6156 -8.6127 -6.6291 -6.6282 -5.4412 -5.4407 -4.8158 -4.8137 -4.6269 -4.6245 -0.0124 -0.0093 0.2551 0.2558 0.5631 0.5653 0.7314 0.7335 2.0308 2.0315 6.0765 6.0768 9.5690 9.5695 10.6122 10.6128 11.6360 11.6378 k = 0.5000-0.0598-0.1383 ( 2764 PWs) bands (ev): -25.1941 -25.1941 -23.4787 -23.4787 -17.8580 -17.8575 -17.8100 -17.8094 -8.9989 -8.9928 -8.7300 -8.7233 -8.6166 -8.6129 -6.6312 -6.6301 -5.4423 -5.4416 -4.8192 -4.8167 -4.6248 -4.6220 -0.0132 -0.0093 0.2574 0.2582 0.5596 0.5623 0.7342 0.7367 2.0308 2.0316 6.0762 6.0766 9.5783 9.5789 10.6231 10.6239 11.6289 11.6312 k = 0.5000-0.0512-0.1486 ( 2770 PWs) bands (ev): -25.1940 -25.1940 -23.4785 -23.4785 -17.8583 -17.8577 -17.8108 -17.8101 -8.9968 -8.9895 -8.7303 -8.7223 -8.6177 -8.6133 -6.6336 -6.6323 -5.4437 -5.4429 -4.8231 -4.8203 -4.6225 -4.6191 -0.0141 -0.0094 0.2600 0.2611 0.5558 0.5590 0.7376 0.7404 2.0309 2.0318 6.0757 6.0762 9.5895 9.5903 10.6363 10.6372 11.6214 11.6239 k = 0.5000-0.0425-0.1588 ( 2774 PWs) bands (ev): -25.1938 -25.1938 -23.4782 -23.4782 -17.8587 -17.8580 -17.8117 -17.8109 -8.9943 -8.9859 -8.7304 -8.7213 -8.6190 -8.6138 -6.6365 -6.6350 -5.4452 -5.4443 -4.8273 -4.8242 -4.6199 -4.6161 -0.0150 -0.0095 0.2629 0.2643 0.5519 0.5554 0.7414 0.7446 2.0310 2.0321 6.0751 6.0756 9.6027 9.6036 10.6517 10.6528 11.6136 11.6164 k = 0.5000-0.0339-0.1691 ( 2770 PWs) bands (ev): -25.1936 -25.1936 -23.4779 -23.4779 -17.8591 -17.8583 -17.8127 -17.8118 -8.9914 -8.9819 -8.7304 -8.7202 -8.6204 -8.6144 -6.6397 -6.6380 -5.4470 -5.4459 -4.8318 -4.8284 -4.6171 -4.6130 -0.0159 -0.0097 0.2661 0.2678 0.5480 0.5517 0.7456 0.7490 2.0314 2.0325 6.0743 6.0749 9.6176 9.6186 10.6692 10.6704 11.6059 11.6090 k = 0.5000-0.0252-0.1794 ( 2770 PWs) bands (ev): -25.1934 -25.1934 -23.4775 -23.4775 -17.8595 -17.8586 -17.8138 -17.8128 -8.9883 -8.9778 -8.7303 -8.7191 -8.6219 -8.6151 -6.6433 -6.6414 -5.4489 -5.4478 -4.8365 -4.8329 -4.6142 -4.6098 -0.0169 -0.0099 0.2694 0.2715 0.5442 0.5482 0.7500 0.7537 2.0319 2.0332 6.0732 6.0739 9.6342 9.6353 10.6887 10.6900 11.5985 11.6019 k = 0.5000-0.0166-0.1896 ( 2770 PWs) bands (ev): -25.1932 -25.1932 -23.4771 -23.4771 -17.8599 -17.8589 -17.8150 -17.8140 -8.9849 -8.9734 -8.7301 -8.7180 -8.6235 -8.6160 -6.6472 -6.6452 -5.4511 -5.4499 -4.8412 -4.8374 -4.6114 -4.6067 -0.0179 -0.0101 0.2727 0.2753 0.5409 0.5450 0.7547 0.7586 2.0326 2.0340 6.0718 6.0725 9.6524 9.6536 10.7100 10.7114 11.5918 11.5954 k = 0.5000-0.0079-0.1999 ( 2768 PWs) bands (ev): -25.1930 -25.1930 -23.4767 -23.4767 -17.8604 -17.8593 -17.8163 -17.8152 -8.9814 -8.9690 -8.7297 -8.7169 -8.6253 -8.6170 -6.6514 -6.6492 -5.4535 -5.4522 -4.8459 -4.8419 -4.6086 -4.6037 -0.0188 -0.0104 0.2760 0.2791 0.5381 0.5423 0.7597 0.7637 2.0337 2.0352 6.0701 6.0709 9.6720 9.6734 10.7329 10.7345 11.5858 11.5897 k = 0.5000 0.0008-0.2101 ( 2766 PWs) bands (ev): -25.1927 -25.1927 -23.4762 -23.4762 -17.8609 -17.8597 -17.8177 -17.8165 -8.9778 -8.9645 -8.7291 -8.7157 -8.6272 -8.6181 -6.6558 -6.6535 -5.4560 -5.4546 -4.8504 -4.8463 -4.6059 -4.6008 -0.0198 -0.0106 0.2791 0.2828 0.5360 0.5402 0.7648 0.7689 2.0351 2.0367 6.0679 6.0687 9.6930 9.6944 10.7573 10.7590 11.5808 11.5849 k = 0.5000 0.0094-0.2204 ( 2760 PWs) bands (ev): -25.1924 -25.1924 -23.4757 -23.4757 -17.8614 -17.8601 -17.8192 -17.8178 -8.9741 -8.9601 -8.7284 -8.7146 -8.6292 -8.6194 -6.6606 -6.6581 -5.4587 -5.4573 -4.8548 -4.8506 -4.6033 -4.5981 -0.0206 -0.0107 0.2819 0.2864 0.5348 0.5389 0.7700 0.7743 2.0368 2.0386 6.0652 6.0661 9.7151 9.7167 10.7829 10.7847 11.5769 11.5811 k = 0.5000 0.0181-0.2307 ( 2758 PWs) bands (ev): -25.1921 -25.1921 -23.4752 -23.4752 -17.8618 -17.8605 -17.8207 -17.8193 -8.9705 -8.9558 -8.7275 -8.7135 -8.6314 -8.6207 -6.6655 -6.6629 -5.4616 -5.4602 -4.8589 -4.8546 -4.6010 -4.5956 -0.0214 -0.0108 0.2843 0.2896 0.5346 0.5385 0.7753 0.7797 2.0390 2.0408 6.0621 6.0630 9.7383 9.7399 10.8096 10.8115 11.5740 11.5785 k = 0.5000 0.0267-0.2409 ( 2764 PWs) bands (ev): -25.1918 -25.1918 -23.4746 -23.4746 -17.8623 -17.8609 -17.8223 -17.8207 -8.9670 -8.9518 -8.7264 -8.7124 -8.6337 -8.6222 -6.6706 -6.6680 -5.4647 -5.4632 -4.8627 -4.8583 -4.5989 -4.5933 -0.0220 -0.0108 0.2863 0.2924 0.5356 0.5392 0.7808 0.7852 2.0417 2.0436 6.0583 6.0593 9.7625 9.7642 10.8371 10.8391 11.5724 11.5770 k = 0.5000 0.0354-0.2512 ( 2760 PWs) bands (ev): -25.1915 -25.1915 -23.4741 -23.4740 -17.8628 -17.8613 -17.8239 -17.8223 -8.9637 -8.9481 -8.7252 -8.7114 -8.6361 -8.6237 -6.6759 -6.6731 -5.4679 -5.4664 -4.8661 -4.8617 -4.5970 -4.5913 -0.0224 -0.0107 0.2879 0.2949 0.5377 0.5410 0.7863 0.7907 2.0448 2.0468 6.0540 6.0550 9.7874 9.7892 10.8651 10.8672 11.5720 11.5768 k = 0.5000 0.0440-0.2614 ( 2762 PWs) bands (ev): -25.1912 -25.1912 -23.4734 -23.4734 -17.8633 -17.8617 -17.8255 -17.8238 -8.9606 -8.9448 -8.7238 -8.7105 -8.6386 -8.6254 -6.6813 -6.6784 -5.4713 -5.4699 -4.8691 -4.8646 -4.5954 -4.5896 -0.0226 -0.0104 0.2890 0.2969 0.5410 0.5440 0.7918 0.7963 2.0485 2.0505 6.0490 6.0501 9.8130 9.8148 10.8934 10.8955 11.5728 11.5777 k = 0.5000 0.0527-0.2717 ( 2764 PWs) bands (ev): -25.1909 -25.1909 -23.4728 -23.4728 -17.8637 -17.8620 -17.8271 -17.8254 -8.9579 -8.9419 -8.7223 -8.7097 -8.6412 -8.6272 -6.6868 -6.6838 -5.4749 -5.4735 -4.8716 -4.8670 -4.5940 -4.5882 -0.0226 -0.0098 0.2897 0.2984 0.5455 0.5482 0.7974 0.8018 2.0528 2.0548 6.0433 6.0444 9.8391 9.8409 10.9217 10.9238 11.5748 11.5798 k = 0.5000 0.0614-0.2820 ( 2762 PWs) bands (ev): -25.1905 -25.1905 -23.4722 -23.4722 -17.8641 -17.8624 -17.8288 -17.8269 -8.9555 -8.9395 -8.7206 -8.7091 -8.6439 -8.6290 -6.6923 -6.6893 -5.4786 -5.4772 -4.8736 -4.8690 -4.5929 -4.5870 -0.0222 -0.0090 0.2899 0.2995 0.5512 0.5536 0.8030 0.8074 2.0576 2.0597 6.0368 6.0380 9.8656 9.8675 10.9496 10.9518 11.5780 11.5831 k = 0.5000 0.0700-0.2922 ( 2768 PWs) bands (ev): -25.1902 -25.1902 -23.4715 -23.4715 -17.8645 -17.8627 -17.8304 -17.8285 -8.9535 -8.9377 -8.7190 -8.7087 -8.6467 -8.6308 -6.6978 -6.6948 -5.4824 -5.4812 -4.8750 -4.8703 -4.5921 -4.5861 -0.0214 -0.0079 0.2899 0.3002 0.5580 0.5602 0.8086 0.8130 2.0631 2.0652 6.0297 6.0309 9.8924 9.8943 10.9768 10.9790 11.5822 11.5875 k = 0.5000 0.0787-0.3025 ( 2762 PWs) bands (ev): -25.1899 -25.1899 -23.4708 -23.4708 -17.8648 -17.8630 -17.8320 -17.8301 -8.9519 -8.9363 -8.7173 -8.7085 -8.6495 -8.6327 -6.7033 -6.7002 -5.4864 -5.4853 -4.8758 -4.8711 -4.5915 -4.5855 -0.0202 -0.0064 0.2896 0.3006 0.5657 0.5678 0.8142 0.8185 2.0692 2.0713 6.0217 6.0230 9.9193 9.9212 11.0030 11.0052 11.5875 11.5928 k = 0.5000 0.0873-0.3127 ( 2762 PWs) bands (ev): -25.1896 -25.1896 -23.4701 -23.4701 -17.8651 -17.8632 -17.8336 -17.8316 -8.9509 -8.9356 -8.7157 -8.7086 -8.6523 -8.6347 -6.7088 -6.7056 -5.4906 -5.4897 -4.8759 -4.8712 -4.5911 -4.5852 -0.0185 -0.0045 0.2891 0.3007 0.5743 0.5764 0.8197 0.8241 2.0759 2.0781 6.0130 6.0143 9.9462 9.9481 11.0278 11.0300 11.5938 11.5991 k = 0.5000 0.0960-0.3230 ( 2770 PWs) bands (ev): -25.1892 -25.1892 -23.4694 -23.4694 -17.8654 -17.8634 -17.8352 -17.8332 -8.9503 -8.9354 -8.7144 -8.7090 -8.6551 -8.6367 -6.7142 -6.7109 -5.4950 -5.4942 -4.8754 -4.8706 -4.5911 -4.5851 -0.0163 -0.0021 0.2884 0.3006 0.5838 0.5859 0.8253 0.8295 2.0832 2.0854 6.0035 6.0048 9.9731 9.9748 11.0508 11.0530 11.6010 11.6064 k = 0.5000 0.1046-0.3332 ( 2770 PWs) bands (ev): -25.1889 -25.1889 -23.4687 -23.4687 -17.8656 -17.8636 -17.8367 -17.8346 -8.9503 -8.9358 -8.7135 -8.7096 -8.6578 -8.6387 -6.7194 -6.7161 -5.4995 -5.4989 -4.8743 -4.8693 -4.5912 -4.5852 -0.0135 0.0008 0.2878 0.3003 0.5939 0.5962 0.8308 0.8350 2.0912 2.0934 5.9933 5.9946 9.9996 10.0014 11.0718 11.0740 11.6093 11.6147 k = 0.5000 0.1133-0.3435 ( 2770 PWs) bands (ev): -25.1886 -25.1886 -23.4680 -23.4680 -17.8657 -17.8637 -17.8382 -17.8361 -8.9508 -8.9368 -8.7133 -8.7102 -8.6605 -8.6407 -6.7245 -6.7212 -5.5042 -5.5037 -4.8724 -4.8673 -4.5915 -4.5856 -0.0100 0.0043 0.2871 0.3000 0.6047 0.6071 0.8362 0.8404 2.0997 2.1020 5.9822 5.9836 10.0258 10.0275 11.0904 11.0926 11.6186 11.6240 k = 0.5000 0.1220-0.3538 ( 2770 PWs) bands (ev): -25.1883 -25.1883 -23.4673 -23.4672 -17.8658 -17.8637 -17.8396 -17.8374 -8.9519 -8.9382 -8.7143 -8.7105 -8.6629 -8.6428 -6.7295 -6.7260 -5.5091 -5.5087 -4.8697 -4.8646 -4.5920 -4.5861 -0.0059 0.0084 0.2865 0.2996 0.6161 0.6186 0.8416 0.8456 2.1089 2.1112 5.9704 5.9718 10.0515 10.0531 11.1064 11.1086 11.6292 11.6345 k = 0.5000 0.1306-0.3640 ( 2764 PWs) bands (ev): -25.1880 -25.1880 -23.4665 -23.4665 -17.8658 -17.8637 -17.8410 -17.8388 -8.9534 -8.9402 -8.7162 -8.7109 -8.6652 -8.6448 -6.7343 -6.7307 -5.5143 -5.5138 -4.8663 -4.8611 -4.5927 -4.5869 -0.0011 0.0132 0.2860 0.2992 0.6279 0.6305 0.8469 0.8509 2.1187 2.1209 5.9579 5.9593 10.0765 10.0780 11.1196 11.1219 11.6411 11.6462 k = 0.5000 0.1393-0.3743 ( 2770 PWs) bands (ev): -25.1877 -25.1877 -23.4658 -23.4658 -17.8658 -17.8636 -17.8423 -17.8400 -8.9555 -8.9426 -8.7188 -8.7117 -8.6673 -8.6470 -6.7388 -6.7352 -5.5197 -5.5190 -4.8622 -4.8569 -4.5936 -4.5878 0.0045 0.0187 0.2856 0.2989 0.6400 0.6427 0.8520 0.8560 2.1291 2.1313 5.9446 5.9461 10.1007 10.1021 11.1301 11.1323 11.6545 11.6594 k = 0.5000 0.1479-0.3845 ( 2768 PWs) bands (ev): -25.1874 -25.1874 -23.4651 -23.4651 -17.8657 -17.8635 -17.8435 -17.8412 -8.9582 -8.9455 -8.7218 -8.7131 -8.6691 -8.6492 -6.7432 -6.7395 -5.5254 -5.5244 -4.8574 -4.8519 -4.5945 -4.5888 0.0109 0.0249 0.2853 0.2985 0.6525 0.6553 0.8571 0.8610 2.1400 2.1422 5.9307 5.9321 10.1239 10.1253 11.1379 11.1401 11.6695 11.6742 k = 0.5000 0.1566-0.3948 ( 2764 PWs) bands (ev): -25.1871 -25.1871 -23.4643 -23.4643 -17.8655 -17.8633 -17.8446 -17.8423 -8.9613 -8.9487 -8.7253 -8.7151 -8.6707 -8.6515 -6.7473 -6.7435 -5.5312 -5.5299 -4.8518 -4.8462 -4.5956 -4.5900 0.0180 0.0318 0.2851 0.2983 0.6653 0.6682 0.8621 0.8659 2.1514 2.1535 5.9161 5.9176 10.1460 10.1472 11.1432 11.1454 11.6862 11.6907 k = 0.5000 0.1652-0.4051 ( 2764 PWs) bands (ev): -25.1869 -25.1869 -23.4636 -23.4636 -17.8653 -17.8631 -17.8456 -17.8434 -8.9648 -8.9524 -8.7292 -8.7176 -8.6722 -8.6538 -6.7513 -6.7473 -5.5372 -5.5356 -4.8454 -4.8398 -4.5968 -4.5913 0.0258 0.0394 0.2850 0.2981 0.6782 0.6812 0.8670 0.8706 2.1633 2.1654 5.9010 5.9025 10.1667 10.1679 11.1465 11.1485 11.7046 11.7088 k = 0.5000 0.1739-0.4153 ( 2764 PWs) bands (ev): -25.1866 -25.1866 -23.4629 -23.4629 -17.8650 -17.8628 -17.8466 -17.8443 -8.9689 -8.9564 -8.7334 -8.7207 -8.6736 -8.6564 -6.7550 -6.7508 -5.5433 -5.5414 -4.8384 -4.8326 -4.5980 -4.5927 0.0344 0.0477 0.2851 0.2979 0.6913 0.6943 0.8717 0.8753 2.1756 2.1776 5.8852 5.8867 10.1858 10.1869 11.1481 11.1501 11.7247 11.7286 k = 0.5000 0.1826-0.4256 ( 2764 PWs) bands (ev): -25.1864 -25.1864 -23.4622 -23.4622 -17.8647 -17.8624 -17.8475 -17.8452 -8.9733 -8.9607 -8.7379 -8.7242 -8.6750 -8.6590 -6.7584 -6.7542 -5.5495 -5.5473 -4.8307 -4.8249 -4.5993 -4.5941 0.0438 0.0568 0.2852 0.2978 0.7045 0.7074 0.8763 0.8798 2.1883 2.1903 5.8690 5.8705 10.2032 10.2042 11.1486 11.1506 11.7463 11.7499 k = 0.5000 0.1912-0.4358 ( 2772 PWs) bands (ev): -25.1862 -25.1862 -23.4615 -23.4615 -17.8643 -17.8620 -17.8483 -17.8460 -8.9781 -8.9654 -8.7427 -8.7282 -8.6765 -8.6618 -6.7617 -6.7573 -5.5558 -5.5534 -4.8224 -4.8165 -4.6007 -4.5956 0.0538 0.0665 0.2855 0.2978 0.7177 0.7206 0.8808 0.8841 2.2013 2.2033 5.8523 5.8539 10.2186 10.2195 11.1485 11.1505 11.7694 11.7727 k = 0.5000 0.1999-0.4461 ( 2770 PWs) bands (ev): -25.1860 -25.1860 -23.4609 -23.4608 -17.8638 -17.8616 -17.8490 -17.8467 -8.9832 -8.9703 -8.7477 -8.7324 -8.6781 -8.6647 -6.7648 -6.7602 -5.5622 -5.5595 -4.8135 -4.8075 -4.6020 -4.5971 0.0644 0.0768 0.2858 0.2977 0.7309 0.7338 0.8851 0.8884 2.2146 2.2166 5.8353 5.8368 10.2317 10.2326 11.1485 11.1504 11.7938 11.7968 k = 0.5000 0.2085-0.4563 ( 2766 PWs) bands (ev): -25.1858 -25.1858 -23.4602 -23.4602 -17.8633 -17.8611 -17.8496 -17.8474 -8.9885 -8.9755 -8.7528 -8.7369 -8.6797 -8.6677 -6.7676 -6.7628 -5.5687 -5.5657 -4.8041 -4.7981 -4.6034 -4.5986 0.0756 0.0876 0.2862 0.2978 0.7440 0.7469 0.8892 0.8924 2.2282 2.2301 5.8180 5.8195 10.2425 10.2433 11.1490 11.1509 11.8193 11.8221 k = 0.5000 0.2172-0.4666 ( 2762 PWs) bands (ev): -25.1856 -25.1856 -23.4596 -23.4595 -17.8627 -17.8606 -17.8501 -17.8479 -8.9941 -8.9809 -8.7580 -8.7416 -8.6815 -8.6708 -6.7703 -6.7654 -5.5751 -5.5719 -4.7942 -4.7882 -4.6048 -4.6002 0.0874 0.0990 0.2866 0.2978 0.7570 0.7599 0.8933 0.8963 2.2419 2.2437 5.8005 5.8020 10.2508 10.2515 11.1505 11.1525 11.8458 11.8484 k = 0.5000 0.2258-0.4769 ( 2766 PWs) bands (ev): -25.1854 -25.1854 -23.4589 -23.4589 -17.8621 -17.8600 -17.8506 -17.8484 -8.9999 -8.9866 -8.7632 -8.7465 -8.6835 -8.6740 -6.7727 -6.7677 -5.5816 -5.5782 -4.7840 -4.7780 -4.6062 -4.6017 0.0996 0.1108 0.2871 0.2978 0.7699 0.7728 0.8971 0.9001 2.2558 2.2575 5.7828 5.7842 10.2563 10.2570 11.1534 11.1554 11.8731 11.8756 k = 0.5000 0.2345-0.4871 ( 2768 PWs) bands (ev): -25.1853 -25.1853 -23.4583 -23.4583 -17.8615 -17.8594 -17.8510 -17.8489 -9.0058 -8.9924 -8.7685 -8.7515 -8.6856 -8.6773 -6.7750 -6.7699 -5.5879 -5.5844 -4.7734 -4.7675 -4.6075 -4.6032 0.1121 0.1229 0.2876 0.2979 0.7827 0.7854 0.9008 0.9036 2.2696 2.2713 5.7650 5.7664 10.2592 10.2599 11.1579 11.1599 11.9009 11.9035 k = 0.5000 0.2432-0.4974 ( 2768 PWs) bands (ev): -25.1851 -25.1851 -23.4578 -23.4577 -17.8608 -17.8588 -17.8513 -17.8492 -9.0119 -8.9984 -8.7738 -8.7566 -8.6878 -8.6806 -6.7772 -6.7719 -5.5942 -5.5905 -4.7626 -4.7567 -4.6088 -4.6047 0.1249 0.1353 0.2881 0.2979 0.7952 0.7979 0.9043 0.9070 2.2835 2.2851 5.7472 5.7486 10.2595 10.2601 11.1642 11.1663 11.9293 11.9319 k = 0.5000 0.2518-0.5076 ( 2772 PWs) bands (ev): -25.1850 -25.1850 -23.4572 -23.4572 -17.8601 -17.8582 -17.8515 -17.8495 -9.0179 -9.0045 -8.7789 -8.7617 -8.6901 -8.6839 -6.7792 -6.7739 -5.6004 -5.5965 -4.7516 -4.7459 -4.6100 -4.6062 0.1378 0.1478 0.2886 0.2980 0.8075 0.8101 0.9076 0.9103 2.2973 2.2988 5.7295 5.7309 10.2572 10.2578 11.1724 11.1746 11.9579 11.9606 k = 0.5000 0.2605-0.5179 ( 2772 PWs) bands (ev): -25.1849 -25.1849 -23.4567 -23.4567 -17.8594 -17.8575 -17.8516 -17.8497 -9.0240 -9.0106 -8.7839 -8.7668 -8.6925 -8.6873 -6.7810 -6.7757 -5.6064 -5.6025 -4.7406 -4.7350 -4.6112 -4.6076 0.1508 0.1603 0.2891 0.2980 0.8195 0.8220 0.9108 0.9133 2.3109 2.3124 5.7120 5.7134 10.2526 10.2531 11.1824 11.1846 11.9866 11.9894 k = 0.6439 0.3777 0.1697 ( 2772 PWs) bands (ev): -25.1849 -25.1849 -23.4567 -23.4567 -17.8594 -17.8575 -17.8516 -17.8497 -9.0240 -9.0106 -8.7839 -8.7668 -8.6925 -8.6873 -6.7810 -6.7757 -5.6064 -5.6025 -4.7406 -4.7350 -4.6112 -4.6076 0.1508 0.1603 0.2891 0.2980 0.8195 0.8220 0.9108 0.9133 2.3109 2.3124 5.7120 5.7134 10.2526 10.2531 11.1824 11.1846 11.9866 11.9894 k = 0.6354 0.3795 0.1800 ( 2768 PWs) bands (ev): -25.1848 -25.1848 -23.4562 -23.4561 -17.8587 -17.8569 -17.8517 -17.8499 -9.0300 -9.0168 -8.7888 -8.7719 -8.6949 -8.6905 -6.7828 -6.7774 -5.6121 -5.6082 -4.7296 -4.7241 -4.6124 -4.6089 0.1637 0.1728 0.2896 0.2980 0.8311 0.8336 0.9138 0.9162 2.3243 2.3257 5.6949 5.6962 10.2459 10.2464 11.1940 11.1963 12.0153 12.0182 k = 0.6270 0.3812 0.1902 ( 2764 PWs) bands (ev): -25.1847 -25.1847 -23.4557 -23.4557 -17.8580 -17.8562 -17.8518 -17.8501 -9.0359 -9.0230 -8.7935 -8.7769 -8.6973 -8.6937 -6.7844 -6.7791 -5.6177 -5.6137 -4.7187 -4.7134 -4.6134 -4.6102 0.1765 0.1851 0.2902 0.2980 0.8424 0.8448 0.9166 0.9189 2.3374 2.3387 5.6781 5.6794 10.2374 10.2379 11.2071 11.2094 12.0437 12.0468 k = 0.6185 0.3829 0.2004 ( 2760 PWs) bands (ev): -25.1846 -25.1846 -23.4552 -23.4552 -17.8572 -17.8556 -17.8518 -17.8501 -9.0417 -9.0291 -8.7979 -8.7818 -8.6998 -8.6968 -6.7858 -6.7806 -5.6229 -5.6191 -4.7080 -4.7030 -4.6144 -4.6114 0.1891 0.1972 0.2907 0.2979 0.8533 0.8556 0.9193 0.9214 2.3500 2.3513 5.6618 5.6630 10.2275 10.2280 11.2214 11.2237 12.0717 12.0748 k = 0.6100 0.3847 0.2107 ( 2762 PWs) bands (ev): -25.1845 -25.1845 -23.4548 -23.4548 -17.8565 -17.8551 -17.8517 -17.8502 -9.0473 -9.0351 -8.8021 -8.7865 -8.7022 -8.6998 -6.7872 -6.7821 -5.6279 -5.6241 -4.6976 -4.6928 -4.6154 -4.6125 0.2012 0.2088 0.2912 0.2979 0.8638 0.8659 0.9217 0.9237 2.3622 2.3634 5.6461 5.6473 10.2165 10.2169 11.2365 11.2388 12.0990 12.1023 k = 0.6016 0.3864 0.2209 ( 2762 PWs) bands (ev): -25.1845 -25.1845 -23.4544 -23.4544 -17.8558 -17.8545 -17.8516 -17.8502 -9.0526 -9.0410 -8.8060 -8.7911 -8.7045 -8.7027 -6.7885 -6.7836 -5.6326 -5.6290 -4.6876 -4.6830 -4.6162 -4.6136 0.2129 0.2200 0.2917 0.2979 0.8737 0.8757 0.9240 0.9259 2.3739 2.3750 5.6311 5.6322 10.2047 10.2050 11.2522 11.2545 12.1256 12.1289 k = 0.5931 0.3882 0.2312 ( 2762 PWs) bands (ev): -25.1844 -25.1844 -23.4540 -23.4540 -17.8552 -17.8540 -17.8514 -17.8502 -9.0577 -9.0467 -8.8096 -8.7955 -8.7068 -8.7054 -6.7896 -6.7849 -5.6370 -5.6335 -4.6780 -4.6737 -4.6170 -4.6146 0.2240 0.2305 0.2922 0.2979 0.8831 0.8850 0.9261 0.9278 2.3850 2.3860 5.6168 5.6178 10.1924 10.1928 11.2681 11.2703 12.1512 12.1545 k = 0.5846 0.3899 0.2414 ( 2764 PWs) bands (ev): -25.1844 -25.1844 -23.4537 -23.4537 -17.8546 -17.8536 -17.8512 -17.8502 -9.0624 -9.0522 -8.8128 -8.7997 -8.7089 -8.7079 -6.7907 -6.7862 -5.6410 -5.6377 -4.6689 -4.6649 -4.6177 -4.6155 0.2344 0.2404 0.2929 0.2979 0.8919 0.8936 0.9280 0.9296 2.3954 2.3963 5.6034 5.6043 10.1801 10.1804 11.2839 11.2860 12.1755 12.1788 k = 0.5762 0.3917 0.2517 ( 2762 PWs) bands (ev): -25.1843 -25.1843 -23.4534 -23.4534 -17.8540 -17.8532 -17.8509 -17.8501 -9.0668 -9.0573 -8.8157 -8.8036 -8.7110 -8.7102 -6.7916 -6.7875 -5.6447 -5.6416 -4.6604 -4.6568 -4.6183 -4.6164 0.2440 0.2493 0.2936 0.2980 0.9001 0.9016 0.9298 0.9312 2.4051 2.4059 5.5910 5.5918 10.1680 10.1683 11.2992 11.3012 12.1985 12.2016 k = 0.5677 0.3934 0.2619 ( 2768 PWs) bands (ev): -25.1843 -25.1843 -23.4531 -23.4531 -17.8535 -17.8528 -17.8507 -17.8500 -9.0707 -9.0621 -8.8183 -8.8073 -8.7128 -8.7123 -6.7924 -6.7886 -5.6479 -5.6451 -4.6526 -4.6493 -4.6189 -4.6171 0.2527 0.2573 0.2944 0.2981 0.9076 0.9090 0.9314 0.9327 2.4139 2.4147 5.5796 5.5803 10.1564 10.1566 11.3138 11.3157 12.2199 12.2228 k = 0.5592 0.3952 0.2721 ( 2768 PWs) bands (ev): -25.1843 -25.1843 -23.4529 -23.4529 -17.8530 -17.8525 -17.8504 -17.8499 -9.0742 -9.0666 -8.8205 -8.8107 -8.7145 -8.7142 -6.7931 -6.7897 -5.6508 -5.6483 -4.6455 -4.6426 -4.6194 -4.6178 0.2604 0.2643 0.2954 0.2985 0.9143 0.9155 0.9328 0.9339 2.4219 2.4225 5.5693 5.5700 10.1455 10.1457 11.3274 11.3291 12.2395 12.2422 k = 0.5508 0.3969 0.2824 ( 2772 PWs) bands (ev): -25.1843 -25.1843 -23.4527 -23.4527 -17.8526 -17.8523 -17.8501 -17.8498 -9.0773 -9.0706 -8.8223 -8.8137 -8.7161 -8.7158 -6.7937 -6.7907 -5.6533 -5.6511 -4.6393 -4.6367 -4.6198 -4.6184 0.2669 0.2700 0.2967 0.2990 0.9202 0.9213 0.9340 0.9350 2.4290 2.4295 5.5602 5.5608 10.1356 10.1358 11.3397 11.3412 12.2570 12.2595 k = 0.5423 0.3987 0.2926 ( 2778 PWs) bands (ev): -25.1842 -25.1842 -23.4525 -23.4525 -17.8523 -17.8521 -17.8499 -17.8497 -9.0798 -9.0742 -8.8237 -8.8165 -8.7174 -8.7172 -6.7942 -6.7916 -5.6554 -5.6535 -4.6338 -4.6317 -4.6201 -4.6190 0.2721 0.2745 0.2983 0.2998 0.9254 0.9263 0.9351 0.9359 2.4350 2.4354 5.5524 5.5529 10.1269 10.1270 11.3505 11.3518 12.2724 12.2745 k = 0.5339 0.4004 0.3029 ( 2784 PWs) bands (ev): -25.1842 -25.1842 -23.4523 -23.4523 -17.8520 -17.8519 -17.8497 -17.8496 -9.0818 -9.0773 -8.8248 -8.8189 -8.7185 -8.7184 -6.7945 -6.7924 -5.6570 -5.6555 -4.6293 -4.6276 -4.6203 -4.6194 0.2761 0.2778 0.2999 0.3008 0.9296 0.9304 0.9360 0.9366 2.4400 2.4404 5.5460 5.5464 10.1195 10.1196 11.3596 11.3607 12.2853 12.2871 k = 0.5254 0.4022 0.3131 ( 2782 PWs) bands (ev): -25.1842 -25.1842 -23.4522 -23.4522 -17.8519 -17.8518 -17.8495 -17.8495 -9.0832 -9.0798 -8.8254 -8.8210 -8.7193 -8.7193 -6.7947 -6.7931 -5.6583 -5.6571 -4.6257 -4.6244 -4.6204 -4.6198 0.2790 0.2800 0.3015 0.3019 0.9330 0.9335 0.9367 0.9372 2.4440 2.4443 5.5409 5.5412 10.1136 10.1137 11.3669 11.3678 12.2957 12.2970 k = 0.5169 0.4039 0.3233 ( 2790 PWs) bands (ev): -25.1842 -25.1842 -23.4521 -23.4521 -17.8517 -17.8517 -17.8494 -17.8494 -9.0841 -9.0818 -8.8256 -8.8227 -8.7200 -8.7200 -6.7947 -6.7937 -5.6591 -5.6583 -4.6232 -4.6222 -4.6204 -4.6200 0.2808 0.2814 0.3029 0.3030 0.9353 0.9356 0.9374 0.9377 2.4468 2.4470 5.5373 5.5375 10.1094 10.1094 11.3723 11.3728 12.3032 12.3040 k = 0.5085 0.4056 0.3336 ( 2782 PWs) bands (ev): -25.1842 -25.1842 -23.4521 -23.4521 -17.8517 -17.8516 -17.8493 -17.8493 -9.0844 -9.0833 -8.8255 -8.8240 -8.7203 -8.7203 -6.7947 -6.7941 -5.6595 -5.6592 -4.6217 -4.6212 -4.6201 -4.6200 0.2819 0.2822 0.3038 0.3038 0.9366 0.9367 0.9380 0.9381 2.4486 2.4487 5.5351 5.5352 10.1068 10.1068 11.3756 11.3759 12.3075 12.3077 k = 0.5000 0.4074 0.3438 ( 2784 PWs) bands (ev): -25.1842 -25.1842 -23.4521 -23.4521 -17.8516 -17.8516 -17.8493 -17.8493 -9.0841 -9.0841 -8.8249 -8.8249 -8.7205 -8.7205 -6.7945 -6.7945 -5.6596 -5.6596 -4.6212 -4.6212 -4.6199 -4.6199 0.2823 0.2823 0.3041 0.3041 0.9370 0.9370 0.9383 0.9383 2.4492 2.4492 5.5344 5.5344 10.1059 10.1059 11.3768 11.3768 12.3083 12.3084 k = 0.5000 0.4074 0.3438 ( 2784 PWs) bands (ev): -25.1842 -25.1842 -23.4521 -23.4521 -17.8516 -17.8516 -17.8493 -17.8493 -9.0841 -9.0841 -8.8249 -8.8249 -8.7205 -8.7205 -6.7945 -6.7945 -5.6596 -5.6596 -4.6212 -4.6212 -4.6199 -4.6199 0.2823 0.2823 0.3041 0.3041 0.9370 0.9370 0.9383 0.9383 2.4492 2.4492 5.5344 5.5344 10.1059 10.1059 11.3768 11.3768 12.3083 12.3093 k = 0.4907 0.3998 0.3374 ( 2778 PWs) bands (ev): -25.1842 -25.1842 -23.4521 -23.4521 -17.8516 -17.8516 -17.8493 -17.8493 -9.0839 -9.0839 -8.8248 -8.8248 -8.7203 -8.7203 -6.7947 -6.7947 -5.6593 -5.6593 -4.6212 -4.6212 -4.6200 -4.6199 0.2824 0.2824 0.3040 0.3043 0.9366 0.9366 0.9378 0.9381 2.4491 2.4491 5.5347 5.5347 10.1056 10.1056 11.3735 11.3735 12.3088 12.3104 k = 0.4815 0.3923 0.3311 ( 2790 PWs) bands (ev): -25.1843 -25.1843 -23.4522 -23.4522 -17.8515 -17.8515 -17.8492 -17.8492 -9.0834 -9.0834 -8.8244 -8.8244 -8.7200 -8.7200 -6.7954 -6.7954 -5.6584 -5.6584 -4.6214 -4.6214 -4.6202 -4.6202 0.2826 0.2826 0.3040 0.3046 0.9354 0.9354 0.9365 0.9371 2.4487 2.4487 5.5352 5.5352 10.1045 10.1045 11.3635 11.3635 12.3102 12.3102 k = 0.4722 0.3848 0.3247 ( 2790 PWs) bands (ev): -25.1845 -25.1845 -23.4522 -23.4522 -17.8514 -17.8514 -17.8490 -17.8490 -9.0825 -9.0825 -8.8237 -8.8237 -8.7195 -8.7195 -6.7967 -6.7967 -5.6569 -5.6569 -4.6218 -4.6218 -4.6205 -4.6205 0.2829 0.2829 0.3041 0.3050 0.9334 0.9334 0.9344 0.9353 2.4480 2.4480 5.5362 5.5362 10.1028 10.1028 11.3469 11.3469 12.3125 12.3126 k = 0.4630 0.3772 0.3183 ( 2778 PWs) bands (ev): -25.1846 -25.1846 -23.4524 -23.4524 -17.8511 -17.8511 -17.8488 -17.8488 -9.0813 -9.0813 -8.8228 -8.8228 -8.7187 -8.7187 -6.7984 -6.7984 -5.6549 -5.6549 -4.6222 -4.6222 -4.6210 -4.6210 0.2834 0.2834 0.3044 0.3056 0.9307 0.9307 0.9316 0.9328 2.4472 2.4472 5.5376 5.5376 10.1004 10.1004 11.3238 11.3238 12.3155 12.3156 k = 0.4537 0.3697 0.3120 ( 2772 PWs) bands (ev): -25.1848 -25.1848 -23.4525 -23.4525 -17.8508 -17.8508 -17.8485 -17.8485 -9.0797 -9.0797 -8.8215 -8.8215 -8.7177 -8.7177 -6.8006 -6.8006 -5.6523 -5.6523 -4.6228 -4.6228 -4.6216 -4.6216 0.2840 0.2840 0.3048 0.3063 0.9273 0.9273 0.9281 0.9296 2.4460 2.4460 5.5394 5.5394 10.0976 10.0976 11.2943 11.2943 12.3191 12.3193 k = 0.4444 0.3621 0.3056 ( 2772 PWs) bands (ev): -25.1851 -25.1851 -23.4527 -23.4527 -17.8505 -17.8505 -17.8482 -17.8482 -9.0778 -9.0778 -8.8201 -8.8201 -8.7165 -8.7165 -6.8032 -6.8032 -5.6490 -5.6490 -4.6235 -4.6235 -4.6224 -4.6223 0.2847 0.2847 0.3053 0.3071 0.9231 0.9231 0.9238 0.9256 2.4447 2.4447 5.5415 5.5415 10.0944 10.0944 11.2584 11.2584 12.3230 12.3260 k = 0.4352 0.3546 0.2992 ( 2772 PWs) bands (ev): -25.1854 -25.1854 -23.4530 -23.4530 -17.8501 -17.8501 -17.8478 -17.8478 -9.0755 -9.0755 -8.8183 -8.8183 -8.7152 -8.7151 -6.8064 -6.8064 -5.6452 -5.6452 -4.6243 -4.6243 -4.6233 -4.6232 0.2856 0.2856 0.3059 0.3079 0.9182 0.9182 0.9189 0.9210 2.4430 2.4430 5.5440 5.5440 10.0909 10.0909 11.2164 11.2164 12.3268 12.3273 k = 0.4259 0.3470 0.2929 ( 2784 PWs) bands (ev): -25.1858 -25.1858 -23.4533 -23.4533 -17.8496 -17.8496 -17.8473 -17.8473 -9.0730 -9.0730 -8.8164 -8.8164 -8.7136 -8.7136 -6.8102 -6.8102 -5.6408 -5.6408 -4.6253 -4.6253 -4.6244 -4.6243 0.2866 0.2866 0.3065 0.3089 0.9126 0.9126 0.9133 0.9157 2.4412 2.4412 5.5470 5.5470 10.0873 10.0873 11.1687 11.1687 12.3303 12.3321 k = 0.4167 0.3395 0.2865 ( 2790 PWs) bands (ev): -25.1863 -25.1863 -23.4536 -23.4536 -17.8491 -17.8491 -17.8468 -17.8468 -9.0701 -9.0701 -8.8141 -8.8141 -8.7118 -8.7118 -6.8144 -6.8144 -5.6359 -5.6359 -4.6264 -4.6264 -4.6255 -4.6254 0.2876 0.2876 0.3073 0.3100 0.9063 0.9063 0.9070 0.9098 2.4391 2.4391 5.5503 5.5503 10.0836 10.0836 11.1155 11.1155 12.3322 12.3347 k = 0.4074 0.3319 0.2801 ( 2784 PWs) bands (ev): -25.1867 -25.1867 -23.4539 -23.4539 -17.8486 -17.8486 -17.8462 -17.8462 -9.0668 -9.0668 -8.8116 -8.8116 -8.7098 -8.7098 -6.8191 -6.8191 -5.6303 -5.6303 -4.6276 -4.6276 -4.6268 -4.6267 0.2888 0.2888 0.3082 0.3112 0.8995 0.8995 0.9002 0.9032 2.4368 2.4368 5.5540 5.5540 10.0799 10.0799 11.0575 11.0575 12.3326 12.3350 k = 0.3981 0.3244 0.2738 ( 2784 PWs) bands (ev): -25.1872 -25.1872 -23.4543 -23.4543 -17.8479 -17.8479 -17.8456 -17.8456 -9.0633 -9.0633 -8.8089 -8.8089 -8.7077 -8.7076 -6.8243 -6.8243 -5.6241 -5.6241 -4.6289 -4.6289 -4.6282 -4.6281 0.2901 0.2901 0.3092 0.3125 0.8921 0.8921 0.8928 0.8962 2.4343 2.4343 5.5582 5.5582 10.0762 10.0762 10.9953 10.9953 12.3303 12.3308 k = 0.3889 0.3169 0.2674 ( 2793 PWs) bands (ev): -25.1878 -25.1878 -23.4547 -23.4547 -17.8473 -17.8473 -17.8449 -17.8449 -9.0595 -9.0595 -8.8060 -8.8060 -8.7054 -8.7053 -6.8301 -6.8301 -5.6174 -5.6174 -4.6303 -4.6303 -4.6298 -4.6297 0.2915 0.2915 0.3102 0.3138 0.8841 0.8841 0.8849 0.8886 2.4316 2.4316 5.5628 5.5628 10.0724 10.0724 10.9294 10.9294 12.3244 12.3265 k = 0.3796 0.3093 0.2610 ( 2793 PWs) bands (ev): -25.1884 -25.1884 -23.4551 -23.4551 -17.8465 -17.8465 -17.8442 -17.8442 -9.0554 -9.0554 -8.8027 -8.8027 -8.7029 -8.7028 -6.8363 -6.8363 -5.6101 -5.6101 -4.6319 -4.6319 -4.6315 -4.6313 0.2930 0.2930 0.3114 0.3152 0.8757 0.8757 0.8765 0.8805 2.4287 2.4287 5.5678 5.5678 10.0682 10.0682 10.8610 10.8610 12.3138 12.3142 k = 0.3704 0.3018 0.2547 ( 2793 PWs) bands (ev): -25.1890 -25.1890 -23.4555 -23.4555 -17.8458 -17.8458 -17.8434 -17.8434 -9.0511 -9.0511 -8.7993 -8.7993 -8.7002 -8.7001 -6.8430 -6.8430 -5.6022 -5.6022 -4.6335 -4.6335 -4.6332 -4.6331 0.2946 0.2946 0.3125 0.3167 0.8668 0.8668 0.8677 0.8720 2.4256 2.4256 5.5732 5.5732 10.0632 10.0632 10.7909 10.7909 12.2981 12.2987 k = 0.3611 0.2942 0.2483 ( 2790 PWs) bands (ev): -25.1897 -25.1897 -23.4560 -23.4560 -17.8449 -17.8449 -17.8426 -17.8426 -9.0465 -9.0465 -8.7957 -8.7957 -8.6974 -8.6973 -6.8503 -6.8503 -5.5939 -5.5939 -4.6353 -4.6353 -4.6351 -4.6350 0.2962 0.2962 0.3138 0.3183 0.8575 0.8575 0.8585 0.8631 2.4223 2.4223 5.5791 5.5791 10.0567 10.0567 10.7206 10.7206 12.2754 12.2755 k = 0.3519 0.2867 0.2419 ( 2778 PWs) bands (ev): -25.1904 -25.1904 -23.4565 -23.4565 -17.8441 -17.8441 -17.8417 -17.8417 -9.0416 -9.0416 -8.7918 -8.7918 -8.6944 -8.6944 -6.8579 -6.8579 -5.5850 -5.5850 -4.6371 -4.6371 -4.6371 -4.6369 0.2979 0.2979 0.3151 0.3199 0.8479 0.8479 0.8490 0.8539 2.4189 2.4189 5.5856 5.5856 10.0473 10.0473 10.6518 10.6518 12.2461 12.2463 k = 0.3426 0.2791 0.2356 ( 2778 PWs) bands (ev): -25.1911 -25.1911 -23.4570 -23.4570 -17.8432 -17.8432 -17.8408 -17.8408 -9.0366 -9.0366 -8.7877 -8.7877 -8.6913 -8.6913 -6.8661 -6.8661 -5.5756 -5.5756 -4.6392 -4.6390 -4.6390 -4.6390 0.2996 0.2996 0.3164 0.3215 0.8379 0.8379 0.8392 0.8444 2.4154 2.4154 5.5925 5.5925 10.0334 10.0334 10.5870 10.5870 12.2105 12.2107 k = 0.3333 0.2716 0.2292 ( 2772 PWs) bands (ev): -25.1918 -25.1918 -23.4575 -23.4575 -17.8422 -17.8422 -17.8399 -17.8399 -9.0313 -9.0313 -8.7834 -8.7834 -8.6881 -8.6881 -6.8746 -6.8746 -5.5658 -5.5658 -4.6414 -4.6412 -4.6411 -4.6411 0.3014 0.3014 0.3177 0.3231 0.8278 0.8278 0.8291 0.8347 2.4117 2.4117 5.5999 5.5999 10.0124 10.0124 10.5291 10.5291 12.1694 12.1705 k = 0.3241 0.2640 0.2228 ( 2778 PWs) bands (ev): -25.1927 -25.1927 -23.4580 -23.4580 -17.8413 -17.8413 -17.8389 -17.8389 -9.0259 -9.0259 -8.7790 -8.7790 -8.6848 -8.6848 -6.8836 -6.8836 -5.5555 -5.5555 -4.6437 -4.6435 -4.6432 -4.6432 0.3032 0.3032 0.3191 0.3248 0.8174 0.8174 0.8189 0.8248 2.4078 2.4078 5.6078 5.6078 9.9818 9.9818 10.4812 10.4812 12.1238 12.1256 k = 0.3148 0.2565 0.2165 ( 2778 PWs) bands (ev): -25.1935 -25.1935 -23.4586 -23.4586 -17.8403 -17.8403 -17.8379 -17.8379 -9.0203 -9.0203 -8.7743 -8.7743 -8.6814 -8.6814 -6.8929 -6.8929 -5.5449 -5.5449 -4.6461 -4.6459 -4.6454 -4.6454 0.3050 0.3050 0.3204 0.3264 0.8069 0.8069 0.8086 0.8147 2.4039 2.4039 5.6162 5.6162 9.9393 9.9393 10.4459 10.4459 12.0747 12.0748 k = 0.3056 0.2490 0.2101 ( 2778 PWs) bands (ev): -25.1943 -25.1943 -23.4591 -23.4591 -17.8392 -17.8392 -17.8369 -17.8369 -9.0145 -9.0145 -8.7696 -8.7696 -8.6779 -8.6779 -6.9025 -6.9025 -5.5339 -5.5339 -4.6485 -4.6483 -4.6477 -4.6477 0.3069 0.3069 0.3218 0.3280 0.7963 0.7963 0.7982 0.8046 2.3999 2.3999 5.6253 5.6253 9.8845 9.8845 10.4240 10.4240 12.0232 12.0262 k = 0.2963 0.2414 0.2037 ( 2787 PWs) bands (ev): -25.1952 -25.1952 -23.4597 -23.4597 -17.8382 -17.8382 -17.8359 -17.8358 -9.0087 -9.0087 -8.7646 -8.7646 -8.6744 -8.6743 -6.9125 -6.9125 -5.5226 -5.5226 -4.6511 -4.6509 -4.6501 -4.6501 0.3087 0.3087 0.3231 0.3296 0.7856 0.7856 0.7878 0.7945 2.3957 2.3957 5.6349 5.6349 9.8188 9.8188 10.4146 10.4146 11.9698 11.9698 k = 0.2870 0.2339 0.1974 ( 2787 PWs) bands (ev): -25.1961 -25.1961 -23.4602 -23.4602 -17.8371 -17.8371 -17.8348 -17.8348 -9.0028 -9.0028 -8.7595 -8.7595 -8.6708 -8.6707 -6.9227 -6.9227 -5.5111 -5.5111 -4.6537 -4.6535 -4.6525 -4.6525 0.3104 0.3104 0.3244 0.3312 0.7750 0.7750 0.7774 0.7843 2.3916 2.3916 5.6452 5.6452 9.7446 9.7446 10.4155 10.4155 11.9154 11.9154 k = 0.2778 0.2263 0.1910 ( 2787 PWs) bands (ev): -25.1970 -25.1970 -23.4608 -23.4608 -17.8361 -17.8361 -17.8337 -17.8337 -8.9967 -8.9967 -8.7543 -8.7543 -8.6671 -8.6670 -6.9331 -6.9331 -5.4993 -5.4993 -4.6563 -4.6561 -4.6549 -4.6549 0.3122 0.3122 0.3256 0.3327 0.7644 0.7644 0.7670 0.7743 2.3873 2.3873 5.6561 5.6561 9.6641 9.6641 10.4248 10.4248 11.8605 11.8605 k = 0.2685 0.2188 0.1846 ( 2784 PWs) bands (ev): -25.1979 -25.1979 -23.4614 -23.4614 -17.8350 -17.8350 -17.8326 -17.8326 -8.9907 -8.9907 -8.7490 -8.7490 -8.6634 -8.6633 -6.9437 -6.9437 -5.4874 -5.4874 -4.6590 -4.6588 -4.6574 -4.6574 0.3139 0.3139 0.3268 0.3341 0.7540 0.7540 0.7569 0.7643 2.3831 2.3831 5.6677 5.6677 9.5793 9.5793 10.4407 10.4407 11.8055 11.8055 k = 0.2593 0.2112 0.1783 ( 2790 PWs) bands (ev): -25.1988 -25.1988 -23.4619 -23.4619 -17.8339 -17.8339 -17.8315 -17.8315 -8.9846 -8.9846 -8.7436 -8.7436 -8.6597 -8.6596 -6.9544 -6.9544 -5.4753 -5.4753 -4.6618 -4.6616 -4.6600 -4.6600 0.3155 0.3155 0.3279 0.3354 0.7437 0.7437 0.7469 0.7546 2.3788 2.3788 5.6800 5.6800 9.4917 9.4917 10.4619 10.4619 11.7507 11.7507 k = 0.2500 0.2037 0.1719 ( 2790 PWs) bands (ev): -25.1997 -25.1997 -23.4625 -23.4625 -17.8328 -17.8328 -17.8304 -17.8304 -8.9785 -8.9785 -8.7381 -8.7381 -8.6559 -8.6558 -6.9652 -6.9652 -5.4632 -5.4632 -4.6645 -4.6644 -4.6626 -4.6626 0.3170 0.3170 0.3290 0.3367 0.7336 0.7336 0.7371 0.7450 2.3744 2.3744 5.6930 5.6930 9.4023 9.4023 10.4875 10.4875 11.6965 11.6965 k = 0.2407 0.1962 0.1655 ( 2784 PWs) bands (ev): -25.2007 -25.2007 -23.4631 -23.4631 -17.8316 -17.8316 -17.8293 -17.8293 -8.9724 -8.9724 -8.7325 -8.7325 -8.6522 -8.6521 -6.9760 -6.9760 -5.4511 -5.4511 -4.6673 -4.6672 -4.6652 -4.6652 0.3184 0.3184 0.3299 0.3378 0.7237 0.7237 0.7276 0.7357 2.3701 2.3701 5.7067 5.7067 9.3121 9.3121 10.5169 10.5169 11.6430 11.6430 k = 0.2315 0.1886 0.1592 ( 2751 PWs) bands (ev): -25.2015 -25.2015 -23.4636 -23.4636 -17.8305 -17.8305 -17.8282 -17.8282 -8.9663 -8.9663 -8.7268 -8.7268 -8.6484 -8.6483 -6.9869 -6.9869 -5.4390 -5.4390 -4.6701 -4.6700 -4.6678 -4.6678 0.3198 0.3198 0.3308 0.3388 0.7142 0.7142 0.7184 0.7266 2.3659 2.3659 5.7213 5.7213 9.2215 9.2215 10.5495 10.5495 11.5906 11.5906 k = 0.2222 0.1811 0.1528 ( 2751 PWs) bands (ev): -25.2025 -25.2025 -23.4641 -23.4641 -17.8294 -17.8294 -17.8271 -17.8271 -8.9603 -8.9603 -8.7212 -8.7212 -8.6447 -8.6446 -6.9976 -6.9976 -5.4269 -5.4269 -4.6730 -4.6728 -4.6704 -4.6704 0.3210 0.3210 0.3315 0.3397 0.7050 0.7050 0.7095 0.7179 2.3616 2.3616 5.7365 5.7365 9.1311 9.1311 10.5849 10.5849 11.5393 11.5393 k = 0.2130 0.1735 0.1464 ( 2751 PWs) bands (ev): -25.2034 -25.2034 -23.4647 -23.4647 -17.8283 -17.8283 -17.8260 -17.8260 -8.9545 -8.9545 -8.7155 -8.7155 -8.6410 -8.6409 -7.0083 -7.0083 -5.4151 -5.4151 -4.6758 -4.6756 -4.6731 -4.6731 0.3221 0.3221 0.3321 0.3404 0.6961 0.6961 0.7010 0.7095 2.3574 2.3574 5.7525 5.7525 9.0412 9.0412 10.6227 10.6227 11.4893 11.4893 k = 0.2037 0.1660 0.1401 ( 2757 PWs) bands (ev): -25.2043 -25.2043 -23.4652 -23.4652 -17.8273 -17.8273 -17.8249 -17.8249 -8.9487 -8.9487 -8.7099 -8.7099 -8.6374 -8.6374 -7.0189 -7.0189 -5.4034 -5.4034 -4.6786 -4.6784 -4.6757 -4.6757 0.3230 0.3230 0.3327 0.3410 0.6876 0.6876 0.6929 0.7014 2.3533 2.3533 5.7692 5.7692 8.9522 8.9522 10.6625 10.6625 11.4408 11.4408 k = 0.1944 0.1584 0.1337 ( 2751 PWs) bands (ev): -25.2052 -25.2052 -23.4657 -23.4657 -17.8262 -17.8262 -17.8238 -17.8238 -8.9431 -8.9431 -8.7043 -8.7043 -8.6339 -8.6338 -7.0292 -7.0292 -5.3919 -5.3919 -4.6814 -4.6812 -4.6783 -4.6783 0.3238 0.3238 0.3331 0.3414 0.6795 0.6795 0.6852 0.6938 2.3492 2.3492 5.7866 5.7866 8.8645 8.8645 10.7043 10.7043 11.3938 11.3938 k = 0.1852 0.1509 0.1273 ( 2742 PWs) bands (ev): -25.2060 -25.2060 -23.4662 -23.4662 -17.8252 -17.8252 -17.8228 -17.8228 -8.9376 -8.9376 -8.6988 -8.6988 -8.6304 -8.6303 -7.0393 -7.0393 -5.3807 -5.3807 -4.6841 -4.6840 -4.6808 -4.6808 0.3244 0.3244 0.3333 0.3416 0.6719 0.6719 0.6780 0.6865 2.3453 2.3453 5.8047 5.8047 8.7781 8.7781 10.7474 10.7474 11.3484 11.3484 k = 0.1759 0.1433 0.1210 ( 2742 PWs) bands (ev): -25.2069 -25.2069 -23.4667 -23.4667 -17.8242 -17.8242 -17.8218 -17.8218 -8.9322 -8.9322 -8.6933 -8.6933 -8.6270 -8.6269 -7.0492 -7.0492 -5.3697 -5.3697 -4.6868 -4.6867 -4.6833 -4.6833 0.3249 0.3249 0.3335 0.3417 0.6647 0.6647 0.6712 0.6797 2.3414 2.3414 5.8236 5.8236 8.6935 8.6935 10.7918 10.7918 11.3048 11.3048 k = 0.1667 0.1358 0.1146 ( 2748 PWs) bands (ev): -25.2077 -25.2077 -23.4671 -23.4671 -17.8232 -17.8232 -17.8208 -17.8208 -8.9271 -8.9271 -8.6880 -8.6880 -8.6237 -8.6237 -7.0588 -7.0588 -5.3592 -5.3592 -4.6895 -4.6893 -4.6858 -4.6858 0.3253 0.3253 0.3335 0.3416 0.6579 0.6579 0.6649 0.6732 2.3376 2.3376 5.8430 5.8430 8.6108 8.6108 10.8371 10.8371 11.2629 11.2629 k = 0.1574 0.1283 0.1082 ( 2748 PWs) bands (ev): -25.2086 -25.2086 -23.4676 -23.4676 -17.8222 -17.8222 -17.8198 -17.8198 -8.9222 -8.9222 -8.6827 -8.6827 -8.6205 -8.6205 -7.0680 -7.0680 -5.3490 -5.3490 -4.6920 -4.6919 -4.6882 -4.6882 0.3255 0.3255 0.3335 0.3414 0.6516 0.6516 0.6591 0.6672 2.3340 2.3340 5.8630 5.8630 8.5302 8.5302 10.8829 10.8829 11.2230 11.2230 k = 0.1481 0.1207 0.1019 ( 2748 PWs) bands (ev): -25.2093 -25.2093 -23.4680 -23.4680 -17.8213 -17.8213 -17.8189 -17.8189 -8.9175 -8.9175 -8.6777 -8.6777 -8.6175 -8.6174 -7.0768 -7.0768 -5.3392 -5.3392 -4.6945 -4.6944 -4.6905 -4.6905 0.3256 0.3256 0.3333 0.3411 0.6458 0.6458 0.6537 0.6617 2.3305 2.3305 5.8835 5.8835 8.4520 8.4520 10.9290 10.9290 11.1850 11.1850 k = 0.1389 0.1132 0.0955 ( 2745 PWs) bands (ev): -25.2101 -25.2101 -23.4684 -23.4684 -17.8204 -17.8204 -17.8180 -17.8180 -8.9130 -8.9130 -8.6728 -8.6728 -8.6146 -8.6145 -7.0853 -7.0853 -5.3299 -5.3299 -4.6969 -4.6968 -4.6927 -4.6927 0.3255 0.3255 0.3331 0.3406 0.6405 0.6405 0.6488 0.6565 2.3272 2.3272 5.9045 5.9045 8.3764 8.3764 10.9749 10.9749 11.1490 11.1490 k = 0.1296 0.1056 0.0891 ( 2739 PWs) bands (ev): -25.2108 -25.2108 -23.4688 -23.4688 -17.8196 -17.8196 -17.8172 -17.8172 -8.9087 -8.9087 -8.6680 -8.6680 -8.6118 -8.6117 -7.0933 -7.0933 -5.3211 -5.3211 -4.6992 -4.6991 -4.6949 -4.6949 0.3253 0.3253 0.3328 0.3400 0.6356 0.6356 0.6444 0.6518 2.3240 2.3240 5.9257 5.9257 8.3036 8.3036 11.0203 11.0203 11.1151 11.1151 k = 0.1204 0.0981 0.0828 ( 2745 PWs) bands (ev): -25.2115 -25.2115 -23.4691 -23.4691 -17.8188 -17.8188 -17.8164 -17.8164 -8.9048 -8.9048 -8.6636 -8.6636 -8.6091 -8.6091 -7.1009 -7.1009 -5.3128 -5.3128 -4.7014 -4.7013 -4.6969 -4.6969 0.3251 0.3251 0.3324 0.3393 0.6311 0.6311 0.6404 0.6475 2.3210 2.3210 5.9471 5.9471 8.2338 8.2338 11.0649 11.0649 11.0833 11.0833 k = 0.1111 0.0905 0.0764 ( 2745 PWs) bands (ev): -25.2121 -25.2121 -23.4695 -23.4695 -17.8180 -17.8180 -17.8157 -17.8157 -8.9010 -8.9010 -8.6593 -8.6593 -8.6067 -8.6066 -7.1080 -7.1080 -5.3050 -5.3050 -4.7035 -4.7034 -4.6989 -4.6989 0.3247 0.3247 0.3320 0.3385 0.6271 0.6271 0.6369 0.6435 2.3182 2.3182 5.9684 5.9684 8.1673 8.1673 11.0536 11.0536 11.0554 11.0557 k = 0.1019 0.0830 0.0700 ( 2745 PWs) bands (ev): -25.2127 -25.2127 -23.4698 -23.4698 -17.8173 -17.8173 -17.8150 -17.8150 -8.8976 -8.8976 -8.6553 -8.6553 -8.6044 -8.6043 -7.1145 -7.1145 -5.2977 -5.2977 -4.7054 -4.7053 -4.7007 -4.7007 0.3243 0.3243 0.3315 0.3376 0.6235 0.6235 0.6337 0.6400 2.3155 2.3155 5.9896 5.9896 8.1043 8.1043 11.0262 11.0262 11.0279 11.0282 k = 0.0926 0.0754 0.0637 ( 2754 PWs) bands (ev): -25.2133 -25.2133 -23.4700 -23.4700 -17.8167 -17.8167 -17.8143 -17.8143 -8.8944 -8.8944 -8.6516 -8.6516 -8.6022 -8.6022 -7.1206 -7.1206 -5.2910 -5.2910 -4.7072 -4.7072 -4.7024 -4.7024 0.3238 0.3238 0.3311 0.3367 0.6203 0.6203 0.6310 0.6368 2.3131 2.3131 6.0103 6.0103 8.0452 8.0452 11.0010 11.0010 11.0027 11.0029 k = 0.0833 0.0679 0.0573 ( 2760 PWs) bands (ev): -25.2138 -25.2138 -23.4703 -23.4703 -17.8161 -17.8161 -17.8137 -17.8137 -8.8915 -8.8915 -8.6482 -8.6482 -8.6003 -8.6002 -7.1261 -7.1261 -5.2850 -5.2850 -4.7089 -4.7088 -4.7039 -4.7039 0.3233 0.3233 0.3306 0.3358 0.6175 0.6175 0.6286 0.6339 2.3109 2.3109 6.0304 6.0304 7.9902 7.9902 10.9781 10.9781 10.9797 10.9799 k = 0.0741 0.0604 0.0509 ( 2754 PWs) bands (ev): -25.2143 -25.2143 -23.4705 -23.4705 -17.8156 -17.8156 -17.8132 -17.8132 -8.8889 -8.8889 -8.6451 -8.6451 -8.5985 -8.5985 -7.1311 -7.1311 -5.2795 -5.2795 -4.7104 -4.7103 -4.7053 -4.7053 0.3228 0.3228 0.3302 0.3349 0.6150 0.6150 0.6266 0.6314 2.3089 2.3089 6.0497 6.0497 7.9396 7.9396 10.9576 10.9576 10.9591 10.9593 k = 0.0648 0.0528 0.0446 ( 2749 PWs) bands (ev): -25.2147 -25.2147 -23.4707 -23.4707 -17.8151 -17.8151 -17.8127 -17.8127 -8.8866 -8.8866 -8.6423 -8.6423 -8.5969 -8.5969 -7.1356 -7.1356 -5.2746 -5.2746 -4.7118 -4.7117 -4.7066 -4.7066 0.3223 0.3223 0.3299 0.3340 0.6129 0.6129 0.6249 0.6291 2.3071 2.3071 6.0677 6.0677 7.8939 7.8939 10.9394 10.9394 10.9408 10.9410 k = 0.0556 0.0453 0.0382 ( 2755 PWs) bands (ev): -25.2150 -25.2150 -23.4709 -23.4709 -17.8147 -17.8147 -17.8123 -17.8123 -8.8846 -8.8846 -8.6399 -8.6399 -8.5956 -8.5955 -7.1394 -7.1394 -5.2704 -5.2704 -4.7129 -4.7129 -4.7077 -4.7077 0.3218 0.3218 0.3296 0.3331 0.6112 0.6112 0.6235 0.6272 2.3055 2.3055 6.0841 6.0841 7.8532 7.8532 10.9235 10.9235 10.9249 10.9251 k = 0.0463 0.0377 0.0318 ( 2755 PWs) bands (ev): -25.2153 -25.2153 -23.4711 -23.4711 -17.8143 -17.8143 -17.8119 -17.8119 -8.8829 -8.8829 -8.6378 -8.6378 -8.5944 -8.5944 -7.1427 -7.1427 -5.2668 -5.2668 -4.7140 -4.7139 -4.7086 -4.7086 0.3214 0.3214 0.3293 0.3323 0.6097 0.6097 0.6224 0.6255 2.3042 2.3042 6.0988 6.0988 7.8181 7.8181 10.9101 10.9101 10.9114 10.9116 k = 0.0370 0.0302 0.0255 ( 2755 PWs) bands (ev): -25.2156 -25.2156 -23.4712 -23.4712 -17.8140 -17.8140 -17.8116 -17.8116 -8.8815 -8.8815 -8.6361 -8.6361 -8.5934 -8.5934 -7.1454 -7.1454 -5.2638 -5.2638 -4.7148 -4.7148 -4.7094 -4.7094 0.3210 0.3210 0.3292 0.3316 0.6085 0.6085 0.6216 0.6241 2.3031 2.3031 6.1114 6.1114 7.7887 7.7887 10.8991 10.8991 10.9004 10.9005 k = 0.0278 0.0226 0.0191 ( 2743 PWs) bands (ev): -25.2158 -25.2158 -23.4713 -23.4713 -17.8138 -17.8138 -17.8114 -17.8114 -8.8803 -8.8803 -8.6347 -8.6347 -8.5927 -8.5926 -7.1475 -7.1475 -5.2615 -5.2615 -4.7154 -4.7154 -4.7100 -4.7100 0.3207 0.3207 0.3291 0.3310 0.6076 0.6076 0.6211 0.6230 2.3022 2.3022 6.1215 6.1215 7.7655 7.7655 10.8905 10.8905 10.8918 10.8919 k = 0.0185 0.0151 0.0127 ( 2743 PWs) bands (ev): -25.2159 -25.2159 -23.4714 -23.4714 -17.8136 -17.8136 -17.8113 -17.8113 -8.8795 -8.8795 -8.6338 -8.6338 -8.5921 -8.5921 -7.1490 -7.1490 -5.2598 -5.2598 -4.7159 -4.7159 -4.7105 -4.7105 0.3205 0.3205 0.3292 0.3304 0.6070 0.6070 0.6208 0.6221 2.3016 2.3016 6.1289 6.1289 7.7487 7.7487 10.8843 10.8843 10.8856 10.8857 k = 0.0093 0.0075 0.0064 ( 2731 PWs) bands (ev): -25.2160 -25.2160 -23.4714 -23.4714 -17.8135 -17.8135 -17.8112 -17.8112 -8.8790 -8.8790 -8.6332 -8.6332 -8.5918 -8.5918 -7.1499 -7.1499 -5.2588 -5.2588 -4.7162 -4.7162 -4.7107 -4.7107 0.3204 0.3204 0.3293 0.3299 0.6066 0.6066 0.6208 0.6214 2.3013 2.3013 6.1335 6.1335 7.7386 7.7386 10.8806 10.8806 10.8819 10.8820 k = 0.0000 0.0000 0.0000 ( 2725 PWs) bands (ev): -25.2160 -25.2160 -23.4714 -23.4714 -17.8135 -17.8135 -17.8111 -17.8111 -8.8789 -8.8789 -8.6330 -8.6330 -8.5916 -8.5916 -7.1502 -7.1502 -5.2585 -5.2585 -4.7163 -4.7163 -4.7108 -4.7108 0.3203 0.3203 0.3296 0.3296 0.6065 0.6065 0.6210 0.6210 2.3012 2.3012 6.1350 6.1350 7.7352 7.7352 10.8794 10.8794 10.8807 10.8807 k = 0.0000 0.0000 0.0000 ( 2725 PWs) bands (ev): -25.2160 -25.2160 -23.4714 -23.4714 -17.8135 -17.8135 -17.8111 -17.8111 -8.8789 -8.8789 -8.6330 -8.6330 -8.5916 -8.5916 -7.1502 -7.1502 -5.2585 -5.2585 -4.7163 -4.7163 -4.7108 -4.7108 0.3203 0.3203 0.3296 0.3296 0.6065 0.6065 0.6210 0.6210 2.3012 2.3012 6.1350 6.1350 7.7352 7.7352 10.8794 10.8794 10.8807 10.8807 k = 0.0086-0.0018-0.0104 ( 2739 PWs) bands (ev): -25.2160 -25.2160 -23.4714 -23.4714 -17.8135 -17.8135 -17.8112 -17.8112 -8.8820 -8.8760 -8.6369 -8.6297 -8.5917 -8.5917 -7.1498 -7.1485 -5.2588 -5.2588 -4.7163 -4.7163 -4.7108 -4.7108 0.3201 0.3203 0.3294 0.3294 0.6061 0.6062 0.6206 0.6206 2.3004 2.3006 6.1351 6.1351 7.7375 7.7376 10.8797 10.8797 10.8817 10.8818 k = 0.0171-0.0035-0.0207 ( 2739 PWs) bands (ev): -25.2159 -25.2159 -23.4715 -23.4715 -17.8137 -17.8136 -17.8113 -17.8113 -8.8854 -8.8735 -8.6414 -8.6269 -8.5919 -8.5918 -7.1473 -7.1447 -5.2596 -5.2595 -4.7164 -4.7164 -4.7108 -4.7107 0.3195 0.3199 0.3291 0.3291 0.6050 0.6053 0.6197 0.6197 2.2985 2.2988 6.1353 6.1353 7.7447 7.7448 10.8795 10.8795 10.8859 10.8861 k = 0.0257-0.0053-0.0311 ( 2743 PWs) bands (ev): -25.2157 -25.2157 -23.4716 -23.4716 -17.8139 -17.8138 -17.8114 -17.8114 -8.8891 -8.8713 -8.6465 -8.6248 -8.5922 -8.5920 -7.1427 -7.1390 -5.2608 -5.2607 -4.7169 -4.7167 -4.7107 -4.7104 0.3184 0.3190 0.3286 0.3287 0.6032 0.6037 0.6183 0.6185 2.2954 2.2958 6.1356 6.1357 7.7566 7.7568 10.8789 10.8790 10.8932 10.8934 k = 0.0342-0.0071-0.0414 ( 2741 PWs) bands (ev): -25.2154 -25.2154 -23.4717 -23.4717 -17.8142 -17.8141 -17.8117 -17.8116 -8.8929 -8.8694 -8.6520 -8.6232 -8.5928 -8.5922 -7.1361 -7.1312 -5.2626 -5.2625 -4.7179 -4.7174 -4.7102 -4.7096 0.3165 0.3174 0.3280 0.3282 0.6005 0.6013 0.6167 0.6171 2.2911 2.2916 6.1361 6.1361 7.7731 7.7734 10.8782 10.8783 10.9033 10.9036 k = 0.0428-0.0088-0.0518 ( 2739 PWs) bands (ev): -25.2151 -25.2151 -23.4719 -23.4719 -17.8146 -17.8144 -17.8120 -17.8118 -8.8970 -8.8678 -8.6579 -8.6220 -8.5936 -8.5925 -7.1276 -7.1216 -5.2649 -5.2647 -4.7194 -4.7186 -4.7092 -4.7084 0.3138 0.3150 0.3276 0.3278 0.5970 0.5981 0.6151 0.6158 2.2856 2.2863 6.1366 6.1367 7.7942 7.7945 10.8775 10.8776 10.9161 10.9165 k = 0.0514-0.0106-0.0621 ( 2751 PWs) bands (ev): -25.2147 -25.2147 -23.4721 -23.4721 -17.8151 -17.8148 -17.8123 -17.8120 -8.9012 -8.8667 -8.6642 -8.6213 -8.5947 -8.5929 -7.1172 -7.1102 -5.2676 -5.2675 -4.7214 -4.7204 -4.7078 -4.7068 0.3099 0.3113 0.3273 0.3276 0.5928 0.5941 0.6137 0.6146 2.2791 2.2799 6.1373 6.1374 7.8198 7.8202 10.8769 10.8771 10.9317 10.9321 k = 0.0599-0.0124-0.0725 ( 2747 PWs) bands (ev): -25.2142 -25.2142 -23.4723 -23.4723 -17.8158 -17.8154 -17.8126 -17.8122 -8.9054 -8.8659 -8.6707 -8.6209 -8.5962 -8.5934 -7.1051 -7.0972 -5.2708 -5.2706 -4.7238 -4.7226 -4.7060 -4.7048 0.3047 0.3063 0.3271 0.3275 0.5882 0.5898 0.6124 0.6136 2.2716 2.2725 6.1381 6.1382 7.8497 7.8501 10.8765 10.8768 10.9497 10.9503 k = 0.0685-0.0141-0.0829 ( 2745 PWs) bands (ev): -25.2137 -25.2137 -23.4726 -23.4726 -17.8166 -17.8160 -17.8130 -17.8124 -8.9098 -8.8654 -8.6773 -8.6208 -8.5980 -8.5939 -7.0913 -7.0826 -5.2745 -5.2743 -4.7266 -4.7252 -4.7039 -4.7025 0.2980 0.2998 0.3271 0.3276 0.5838 0.5855 0.6112 0.6126 2.2631 2.2642 6.1389 6.1390 7.8837 7.8843 10.8766 10.8769 10.9701 10.9707 k = 0.0771-0.0159-0.0932 ( 2745 PWs) bands (ev): -25.2131 -25.2131 -23.4729 -23.4729 -17.8175 -17.8168 -17.8133 -17.8127 -8.9142 -8.8654 -8.6840 -8.6209 -8.6002 -8.5945 -7.0760 -7.0666 -5.2786 -5.2784 -4.7298 -4.7282 -4.7014 -4.6998 0.2897 0.2917 0.3272 0.3277 0.5796 0.5815 0.6101 0.6116 2.2538 2.2550 6.1397 6.1398 7.9218 7.9224 10.8771 10.8775 10.9927 10.9934 k = 0.0856-0.0177-0.1036 ( 2745 PWs) bands (ev): -25.2124 -25.2124 -23.4732 -23.4732 -17.8185 -17.8177 -17.8137 -17.8129 -8.9186 -8.8658 -8.6906 -8.6213 -8.6028 -8.5952 -7.0594 -7.0494 -5.2831 -5.2829 -4.7333 -4.7316 -4.6987 -4.6969 0.2798 0.2820 0.3274 0.3279 0.5762 0.5781 0.6089 0.6106 2.2438 2.2451 6.1405 6.1406 7.9636 7.9643 10.8783 10.8788 11.0173 11.0181 k = 0.0942-0.0194-0.1139 ( 2745 PWs) bands (ev): -25.2117 -25.2117 -23.4735 -23.4735 -17.8196 -17.8187 -17.8140 -17.8131 -8.9230 -8.8665 -8.6971 -8.6217 -8.6057 -8.5960 -7.0416 -7.0310 -5.2881 -5.2878 -4.7373 -4.7354 -4.6957 -4.6937 0.2682 0.2705 0.3275 0.3281 0.5736 0.5756 0.6078 0.6097 2.2332 2.2345 6.1412 6.1413 8.0090 8.0097 10.8803 10.8809 11.0437 11.0447 k = 0.1027-0.0212-0.1243 ( 2749 PWs) bands (ev): -25.2109 -25.2109 -23.4739 -23.4739 -17.8209 -17.8199 -17.8144 -17.8134 -8.9273 -8.8677 -8.7034 -8.6224 -8.6090 -8.5968 -7.0228 -7.0118 -5.2933 -5.2930 -4.7416 -4.7395 -4.6924 -4.6903 0.2549 0.2574 0.3277 0.3284 0.5721 0.5740 0.6067 0.6088 2.2220 2.2234 6.1419 6.1420 8.0577 8.0585 10.8832 10.8839 11.0717 11.0728 k = 0.1113-0.0230-0.1347 ( 2743 PWs) bands (ev): -25.2101 -25.2101 -23.4742 -23.4742 -17.8222 -17.8211 -17.8147 -17.8136 -8.9314 -8.8693 -8.7094 -8.6232 -8.6125 -8.5977 -7.0031 -6.9918 -5.2990 -5.2986 -4.7463 -4.7440 -4.6889 -4.6866 0.2401 0.2427 0.3279 0.3287 0.5716 0.5734 0.6056 0.6081 2.2104 2.2119 6.1424 6.1425 8.1096 8.1105 10.8872 10.8879 11.1011 11.1023 k = 0.1199-0.0247-0.1450 ( 2741 PWs) bands (ev): -25.2093 -25.2093 -23.4746 -23.4746 -17.8236 -17.8225 -17.8150 -17.8139 -8.9355 -8.8712 -8.7151 -8.6243 -8.6162 -8.5987 -6.9827 -6.9713 -5.3049 -5.3046 -4.7512 -4.7488 -4.6852 -4.6827 0.2239 0.2268 0.3281 0.3290 0.5721 0.5739 0.6047 0.6075 2.1984 2.2001 6.1429 6.1429 8.1643 8.1653 10.8922 10.8930 11.1316 11.1329 k = 0.1284-0.0265-0.1554 ( 2747 PWs) bands (ev): -25.2084 -25.2084 -23.4749 -23.4749 -17.8251 -17.8239 -17.8154 -17.8142 -8.9393 -8.8736 -8.7203 -8.6261 -8.6195 -8.5998 -6.9618 -6.9503 -5.3112 -5.3108 -4.7565 -4.7540 -4.6812 -4.6786 0.2065 0.2096 0.3282 0.3292 0.5733 0.5753 0.6041 0.6072 2.1863 2.1881 6.1431 6.1431 8.2217 8.2228 10.8985 10.8994 11.1630 11.1644 k = 0.1370-0.0283-0.1657 ( 2753 PWs) bands (ev): -25.2075 -25.2075 -23.4752 -23.4752 -17.8266 -17.8254 -17.8158 -17.8145 -8.9429 -8.8763 -8.7251 -8.6290 -8.6220 -8.6010 -6.9406 -6.9291 -5.3177 -5.3174 -4.7621 -4.7594 -4.6771 -4.6743 0.1883 0.1917 0.3282 0.3294 0.5749 0.5774 0.6038 0.6075 2.1741 2.1759 6.1430 6.1431 8.2815 8.2826 10.9060 10.9070 11.1950 11.1965 k = 0.1455-0.0300-0.1761 ( 2751 PWs) bands (ev): -25.2066 -25.2066 -23.4755 -23.4755 -17.8283 -17.8270 -17.8161 -17.8148 -8.9463 -8.8793 -8.7294 -8.6330 -8.6236 -8.6021 -6.9193 -6.9078 -5.3245 -5.3241 -4.7680 -4.7651 -4.6728 -4.6698 0.1695 0.1731 0.3282 0.3295 0.5766 0.5798 0.6044 0.6087 2.1619 2.1638 6.1428 6.1428 8.3433 8.3446 10.9149 10.9161 11.2273 11.2290 k = 0.1541-0.0318-0.1864 ( 2749 PWs) bands (ev): -25.2057 -25.2057 -23.4758 -23.4758 -17.8299 -17.8286 -17.8165 -17.8151 -8.9494 -8.8826 -8.7332 -8.6377 -8.6247 -8.6034 -6.8980 -6.8867 -5.3315 -5.3311 -4.7741 -4.7711 -4.6684 -4.6652 0.1504 0.1543 0.3281 0.3296 0.5780 0.5819 0.6062 0.6110 2.1499 2.1518 6.1422 6.1423 8.4070 8.4084 10.9252 10.9265 11.2598 11.2616 k = 0.1627-0.0336-0.1968 ( 2753 PWs) bands (ev): -25.2047 -25.2047 -23.4761 -23.4761 -17.8317 -17.8303 -17.8169 -17.8155 -8.9521 -8.8861 -8.7364 -8.6428 -8.6257 -8.6046 -6.8770 -6.8659 -5.3387 -5.3382 -4.7804 -4.7773 -4.6639 -4.6605 0.1313 0.1355 0.3278 0.3296 0.5787 0.5833 0.6096 0.6148 2.1381 2.1401 6.1413 6.1414 8.4723 8.4738 10.9370 10.9385 11.2920 11.2939 k = 0.1712-0.0353-0.2072 ( 2747 PWs) bands (ev): -25.2038 -25.2038 -23.4763 -23.4763 -17.8335 -17.8320 -17.8173 -17.8158 -8.9546 -8.8898 -8.7392 -8.6480 -8.6266 -8.6059 -6.8563 -6.8455 -5.3460 -5.3455 -4.7868 -4.7836 -4.6592 -4.6557 0.1123 0.1169 0.3275 0.3294 0.5788 0.5836 0.6148 0.6199 2.1267 2.1287 6.1400 6.1402 8.5389 8.5404 10.9503 10.9520 11.3237 11.3258 k = 0.1798-0.0371-0.2175 ( 2751 PWs) bands (ev): -25.2028 -25.2028 -23.4765 -23.4765 -17.8353 -17.8338 -17.8177 -17.8162 -8.9567 -8.8936 -8.7414 -8.6534 -8.6274 -8.6071 -6.8362 -6.8257 -5.3534 -5.3529 -4.7935 -4.7901 -4.6545 -4.6509 0.0939 0.0988 0.3270 0.3292 0.5782 0.5832 0.6214 0.6263 2.1157 2.1178 6.1383 6.1385 8.6065 8.6081 10.9653 10.9671 11.3546 11.3570 k = 0.1883-0.0389-0.2279 ( 2755 PWs) bands (ev): -25.2019 -25.2019 -23.4767 -23.4767 -17.8372 -17.8356 -17.8182 -17.8166 -8.9585 -8.8975 -8.7432 -8.6588 -8.6283 -8.6084 -6.8168 -6.8067 -5.3609 -5.3604 -4.8002 -4.7967 -4.6498 -4.6460 0.0761 0.0814 0.3263 0.3288 0.5772 0.5822 0.6291 0.6338 2.1052 2.1074 6.1362 6.1365 8.6748 8.6766 10.9818 10.9838 11.3845 11.3870 k = 0.1969-0.0406-0.2382 ( 2755 PWs) bands (ev): -25.2010 -25.2010 -23.4768 -23.4768 -17.8390 -17.8375 -17.8186 -17.8170 -8.9600 -8.9015 -8.7444 -8.6643 -8.6291 -8.6097 -6.7983 -6.7887 -5.3685 -5.3680 -4.8070 -4.8034 -4.6451 -4.6410 0.0592 0.0649 0.3255 0.3282 0.5759 0.5809 0.6376 0.6420 2.0954 2.0976 6.1337 6.1340 8.7436 8.7455 11.0000 11.0022 11.4130 11.4158 k = 0.2055-0.0424-0.2486 ( 2757 PWs) bands (ev): -25.2001 -25.2001 -23.4768 -23.4768 -17.8409 -17.8393 -17.8191 -17.8175 -8.9611 -8.9055 -8.7453 -8.6697 -8.6299 -8.6109 -6.7808 -6.7717 -5.3760 -5.3755 -4.8138 -4.8101 -4.6403 -4.6362 0.0434 0.0495 0.3245 0.3275 0.5744 0.5794 0.6467 0.6510 2.0863 2.0885 6.1306 6.1310 8.8126 8.8147 11.0199 11.0223 11.4398 11.4428 k = 0.2140-0.0441-0.2589 ( 2757 PWs) bands (ev): -25.1992 -25.1992 -23.4769 -23.4769 -17.8428 -17.8412 -17.8196 -17.8179 -8.9618 -8.9094 -8.7456 -8.6751 -8.6307 -8.6121 -6.7644 -6.7558 -5.3836 -5.3831 -4.8206 -4.8168 -4.6357 -4.6313 0.0288 0.0353 0.3233 0.3266 0.5728 0.5778 0.6564 0.6604 2.0780 2.0802 6.1272 6.1276 8.8815 8.8837 11.0416 11.0441 11.4648 11.4679 k = 0.2226-0.0459-0.2693 ( 2757 PWs) bands (ev): -25.1983 -25.1983 -23.4768 -23.4768 -17.8447 -17.8430 -17.8201 -17.8184 -8.9622 -8.9132 -8.7456 -8.6804 -8.6315 -8.6133 -6.7494 -6.7413 -5.3911 -5.3905 -4.8273 -4.8234 -4.6311 -4.6266 0.0155 0.0226 0.3219 0.3256 0.5711 0.5761 0.6665 0.6703 2.0706 2.0728 6.1232 6.1237 8.9501 8.9524 11.0650 11.0677 11.4874 11.4908 k = 0.2312-0.0477-0.2797 ( 2759 PWs) bands (ev): -25.1975 -25.1975 -23.4767 -23.4767 -17.8465 -17.8449 -17.8206 -17.8189 -8.9623 -8.9168 -8.7451 -8.6856 -8.6322 -8.6144 -6.7357 -6.7282 -5.3985 -5.3979 -4.8338 -4.8298 -4.6266 -4.6219 0.0038 0.0112 0.3204 0.3244 0.5694 0.5744 0.6768 0.6805 2.0640 2.0662 6.1188 6.1193 9.0179 9.0204 11.0901 11.0931 11.5076 11.5112 k = 0.2397-0.0494-0.2900 ( 2761 PWs) bands (ev): -25.1966 -25.1966 -23.4766 -23.4766 -17.8484 -17.8467 -17.8212 -17.8195 -8.9620 -8.9203 -8.7443 -8.6906 -8.6330 -8.6155 -6.7235 -6.7166 -5.4058 -5.4052 -4.8402 -4.8361 -4.6223 -4.6174 -0.0065 0.0015 0.3186 0.3230 0.5677 0.5726 0.6874 0.6909 2.0584 2.0606 6.1138 6.1145 9.0849 9.0875 11.1170 11.1202 11.5250 11.5288 k = 0.2483-0.0512-0.3004 ( 2757 PWs) bands (ev): -25.1959 -25.1959 -23.4764 -23.4764 -17.8502 -17.8485 -17.8218 -17.8201 -8.9615 -8.9236 -8.7431 -8.6954 -8.6337 -8.6165 -6.7129 -6.7065 -5.4129 -5.4123 -4.8464 -4.8422 -4.6181 -4.6131 -0.0151 -0.0066 0.3166 0.3215 0.5660 0.5708 0.6982 0.7016 2.0538 2.0560 6.1084 6.1091 9.1507 9.1534 11.1457 11.1490 11.5394 11.5433 k = 0.2568-0.0530-0.3107 ( 2763 PWs) bands (ev): -25.1951 -25.1951 -23.4761 -23.4761 -17.8519 -17.8502 -17.8224 -17.8207 -8.9608 -8.9267 -8.7416 -8.7001 -8.6345 -8.6175 -6.7038 -6.6981 -5.4199 -5.4193 -4.8522 -4.8479 -4.6141 -4.6090 -0.0221 -0.0132 0.3145 0.3198 0.5643 0.5691 0.7092 0.7125 2.0502 2.0524 6.1025 6.1032 9.2151 9.2179 11.1761 11.1796 11.5506 11.5546 k = 0.2654-0.0547-0.3211 ( 2759 PWs) bands (ev): -25.1944 -25.1944 -23.4758 -23.4758 -17.8536 -17.8519 -17.8231 -17.8213 -8.9598 -8.9295 -8.7398 -8.7044 -8.6352 -8.6184 -6.6965 -6.6913 -5.4266 -5.4260 -4.8578 -4.8534 -4.6104 -4.6051 -0.0275 -0.0180 0.3123 0.3180 0.5627 0.5673 0.7202 0.7234 2.0476 2.0498 6.0961 6.0969 9.2778 9.2807 11.2081 11.2118 11.5583 11.5625 k = 0.2740-0.0565-0.3315 ( 2761 PWs) bands (ev): -25.1938 -25.1938 -23.4755 -23.4755 -17.8553 -17.8535 -17.8238 -17.8220 -8.9587 -8.9320 -8.7377 -8.7085 -8.6358 -8.6192 -6.6908 -6.6861 -5.4331 -5.4325 -4.8630 -4.8585 -4.6069 -4.6015 -0.0312 -0.0212 0.3099 0.3160 0.5611 0.5656 0.7312 0.7344 2.0461 2.0482 6.0892 6.0901 9.3385 9.3415 11.2418 11.2456 11.5624 11.5667 k = 0.2825-0.0583-0.3418 ( 2769 PWs) bands (ev): -25.1932 -25.1931 -23.4750 -23.4750 -17.8569 -17.8551 -17.8246 -17.8227 -8.9575 -8.9342 -8.7354 -8.7123 -8.6365 -8.6200 -6.6868 -6.6826 -5.4394 -5.4388 -4.8678 -4.8632 -4.6037 -4.5982 -0.0333 -0.0228 0.3074 0.3141 0.5594 0.5638 0.7423 0.7454 2.0455 2.0476 6.0820 6.0829 9.3972 9.4003 11.2769 11.2809 11.5629 11.5672 k = 0.2911-0.0600-0.3522 ( 2769 PWs) bands (ev): -25.1926 -25.1926 -23.4746 -23.4746 -17.8584 -17.8566 -17.8254 -17.8235 -8.9563 -8.9360 -8.7328 -8.7157 -8.6370 -8.6207 -6.6845 -6.6807 -5.4454 -5.4448 -4.8722 -4.8675 -4.6009 -4.5953 -0.0338 -0.0228 0.3049 0.3121 0.5578 0.5620 0.7533 0.7564 2.0460 2.0481 6.0743 6.0753 9.4535 9.4567 11.3133 11.3175 11.5596 11.5639 k = 0.2996-0.0618-0.3625 ( 2767 PWs) bands (ev): -25.1920 -25.1920 -23.4741 -23.4741 -17.8598 -17.8580 -17.8262 -17.8243 -8.9552 -8.9374 -8.7301 -8.7187 -8.6375 -8.6212 -6.6839 -6.6804 -5.4511 -5.4504 -4.8761 -4.8713 -4.5983 -4.5926 -0.0329 -0.0214 0.3024 0.3101 0.5562 0.5602 0.7643 0.7673 2.0475 2.0495 6.0663 6.0673 9.5074 9.5106 11.3509 11.3552 11.5525 11.5569 k = 0.3082-0.0636-0.3729 ( 2763 PWs) bands (ev): -25.1915 -25.1915 -23.4735 -23.4735 -17.8611 -17.8593 -17.8271 -17.8252 -8.9542 -8.9382 -8.7272 -8.7213 -8.6379 -8.6217 -6.6848 -6.6816 -5.4565 -5.4558 -4.8795 -4.8747 -4.5961 -4.5903 -0.0306 -0.0185 0.2999 0.3082 0.5545 0.5583 0.7751 0.7781 2.0499 2.0519 6.0580 6.0590 9.5586 9.5618 11.3893 11.3936 11.5419 11.5463 k = 0.3168-0.0653-0.3832 ( 2765 PWs) bands (ev): -25.1911 -25.1911 -23.4730 -23.4729 -17.8623 -17.8605 -17.8280 -17.8261 -8.9536 -8.9386 -8.7249 -8.7229 -8.6383 -8.6221 -6.6873 -6.6842 -5.4615 -5.4609 -4.8825 -4.8776 -4.5943 -4.5884 -0.0270 -0.0145 0.2976 0.3065 0.5527 0.5564 0.7859 0.7888 2.0532 2.0551 6.0493 6.0504 9.6070 9.6102 11.4281 11.4323 11.5277 11.5324 k = 0.3253-0.0671-0.3936 ( 2761 PWs) bands (ev): -25.1907 -25.1907 -23.4723 -23.4723 -17.8634 -17.8616 -17.8290 -17.8271 -8.9532 -8.9383 -8.7258 -8.7206 -8.6385 -8.6225 -6.6912 -6.6881 -5.4663 -5.4656 -4.8850 -4.8800 -4.5928 -4.5869 -0.0223 -0.0093 0.2955 0.3049 0.5508 0.5543 0.7965 0.7994 2.0574 2.0592 6.0405 6.0416 9.6525 9.6558 11.4663 11.4699 11.5108 11.5163 k = 0.3339-0.0689-0.4040 ( 2759 PWs) bands (ev): -25.1903 -25.1903 -23.4717 -23.4717 -17.8644 -17.8626 -17.8300 -17.8281 -8.9531 -8.9377 -8.7272 -8.7175 -8.6387 -8.6227 -6.6964 -6.6933 -5.4707 -5.4701 -4.8870 -4.8820 -4.5916 -4.5857 -0.0166 -0.0032 0.2936 0.3036 0.5489 0.5522 0.8069 0.8098 2.0623 2.0641 6.0315 6.0326 9.6951 9.6983 11.4866 11.4871 11.5089 11.5163 k = 0.3424-0.0706-0.4143 ( 2757 PWs) bands (ev): -25.1900 -25.1900 -23.4710 -23.4710 -17.8653 -17.8635 -17.8310 -17.8292 -8.9531 -8.9368 -8.7281 -8.7144 -8.6387 -8.6228 -6.7027 -6.6995 -5.4748 -5.4742 -4.8885 -4.8835 -4.5909 -4.5850 -0.0101 0.0038 0.2920 0.3026 0.5467 0.5498 0.8171 0.8200 2.0680 2.0696 6.0223 6.0234 9.7346 9.7378 11.4653 11.4676 11.5440 11.5497 k = 0.3510-0.0724-0.4247 ( 2763 PWs) bands (ev): -25.1897 -25.1897 -23.4703 -23.4703 -17.8661 -17.8643 -17.8321 -17.8302 -8.9532 -8.9358 -8.7286 -8.7113 -8.6385 -8.6229 -6.7100 -6.7067 -5.4786 -5.4780 -4.8896 -4.8846 -4.5905 -4.5846 -0.0030 0.0113 0.2909 0.3021 0.5444 0.5473 0.8270 0.8299 2.0742 2.0758 6.0130 6.0142 9.7711 9.7742 11.4402 11.4427 11.5786 11.5839 k = 0.3596-0.0742-0.4350 ( 2763 PWs) bands (ev): -25.1894 -25.1894 -23.4697 -23.4697 -17.8667 -17.8649 -17.8332 -17.8314 -8.9532 -8.9347 -8.7287 -8.7083 -8.6382 -8.6229 -6.7182 -6.7148 -5.4821 -5.4815 -4.8902 -4.8852 -4.5904 -4.5846 0.0047 0.0192 0.2903 0.3020 0.5418 0.5447 0.8367 0.8396 2.0809 2.0825 6.0038 6.0050 9.8045 9.8074 11.4132 11.4156 11.6102 11.6153 k = 0.3681-0.0759-0.4454 ( 2765 PWs) bands (ev): -25.1892 -25.1892 -23.4690 -23.4690 -17.8673 -17.8655 -17.8344 -17.8325 -8.9531 -8.9338 -8.7284 -8.7054 -8.6377 -8.6227 -6.7271 -6.7235 -5.4853 -5.4847 -4.8904 -4.8855 -4.5907 -4.5849 0.0127 0.0274 0.2902 0.3024 0.5390 0.5418 0.8461 0.8489 2.0881 2.0896 5.9946 5.9958 9.8348 9.8376 11.3849 11.3872 11.6376 11.6424 k = 0.3767-0.0777-0.4557 ( 2767 PWs) bands (ev): -25.1890 -25.1890 -23.4683 -23.4683 -17.8677 -17.8659 -17.8356 -17.8337 -8.9530 -8.9329 -8.7277 -8.7028 -8.6371 -8.6226 -6.7364 -6.7328 -5.4882 -5.4876 -4.8902 -4.8853 -4.5913 -4.5856 0.0207 0.0355 0.2909 0.3034 0.5360 0.5387 0.8552 0.8579 2.0956 2.0970 5.9856 5.9867 9.8622 9.8648 11.3558 11.3580 11.6600 11.6644 k = 0.3853-0.0795-0.4661 ( 2775 PWs) bands (ev): -25.1889 -25.1889 -23.4676 -23.4676 -17.8680 -17.8662 -17.8368 -17.8350 -8.9527 -8.9322 -8.7266 -8.7004 -8.6362 -8.6223 -6.7461 -6.7424 -5.4908 -5.4903 -4.8897 -4.8849 -4.5921 -4.5866 0.0288 0.0435 0.2923 0.3051 0.5327 0.5353 0.8639 0.8666 2.1033 2.1046 5.9767 5.9778 9.8866 9.8890 11.3266 11.3286 11.6769 11.6809 k = 0.3938-0.0812-0.4765 ( 2771 PWs) bands (ev): -25.1887 -25.1887 -23.4670 -23.4669 -17.8682 -17.8664 -17.8380 -17.8362 -8.9523 -8.9317 -8.7252 -8.6983 -8.6352 -8.6220 -6.7559 -6.7522 -5.4932 -5.4926 -4.8888 -4.8842 -4.5932 -4.5879 0.0366 0.0510 0.2945 0.3074 0.5291 0.5317 0.8722 0.8748 2.1111 2.1123 5.9682 5.9692 9.9081 9.9103 11.2976 11.2994 11.6884 11.6920 k = 0.4024-0.0830-0.4868 ( 2770 PWs) bands (ev): -25.1886 -25.1886 -23.4663 -23.4663 -17.8682 -17.8665 -17.8393 -17.8375 -8.9517 -8.9314 -8.7234 -8.6966 -8.6340 -8.6216 -6.7657 -6.7621 -5.4953 -5.4948 -4.8877 -4.8832 -4.5945 -4.5893 0.0440 0.0581 0.2976 0.3104 0.5252 0.5279 0.8801 0.8826 2.1188 2.1200 5.9599 5.9610 9.9269 9.9289 11.2694 11.2710 11.6952 11.6984 k = 0.4109-0.0848-0.4972 ( 2768 PWs) bands (ev): -25.1885 -25.1885 -23.4657 -23.4657 -17.8682 -17.8665 -17.8405 -17.8388 -8.9510 -8.9313 -8.7214 -8.6951 -8.6326 -8.6212 -6.7754 -6.7718 -5.4971 -5.4967 -4.8864 -4.8821 -4.5959 -4.5910 0.0510 0.0645 0.3015 0.3140 0.5212 0.5239 0.8875 0.8899 2.1264 2.1275 5.9521 5.9531 9.9430 9.9449 11.2424 11.2438 11.6982 11.7009 k = 0.4195-0.0865-0.5075 ( 2768 PWs) bands (ev): -25.1885 -25.1885 -23.4651 -23.4651 -17.8681 -17.8665 -17.8417 -17.8400 -8.9502 -8.9315 -8.7193 -8.6940 -8.6312 -8.6207 -6.7847 -6.7813 -5.4988 -5.4984 -4.8849 -4.8809 -4.5974 -4.5928 0.0575 0.0702 0.3061 0.3182 0.5169 0.5196 0.8945 0.8967 2.1338 2.1348 5.9448 5.9457 9.9567 9.9584 11.2170 11.2182 11.6983 11.7006 k = 0.4281-0.0883-0.5179 ( 2766 PWs) bands (ev): -25.1884 -25.1884 -23.4646 -23.4646 -17.8679 -17.8663 -17.8429 -17.8413 -8.9494 -8.9318 -8.7170 -8.6932 -8.6296 -8.6203 -6.7935 -6.7902 -5.5002 -5.4999 -4.8833 -4.8795 -4.5990 -4.5947 0.0633 0.0750 0.3114 0.3229 0.5124 0.5152 0.9008 0.9029 2.1408 2.1416 5.9380 5.9388 9.9682 9.9697 11.1934 11.1944 11.6966 11.6985 k = 0.5719 0.3191-0.1741 ( 2766 PWs) bands (ev): -25.1884 -25.1884 -23.4646 -23.4646 -17.8679 -17.8663 -17.8429 -17.8413 -8.9494 -8.9318 -8.7170 -8.6932 -8.6296 -8.6203 -6.7935 -6.7902 -5.5002 -5.4999 -4.8833 -4.8795 -4.5990 -4.5947 0.0633 0.0751 0.3114 0.3229 0.5124 0.5152 0.9008 0.9029 2.1408 2.1416 5.9380 5.9388 9.9682 9.9697 11.1934 11.1944 11.6966 11.6985 k = 0.5639 0.3289-0.1741 ( 2764 PWs) bands (ev): -25.1883 -25.1883 -23.4641 -23.4641 -17.8676 -17.8661 -17.8439 -17.8424 -8.9484 -8.9322 -8.7148 -8.6928 -8.6282 -8.6199 -6.8011 -6.7981 -5.5014 -5.5011 -4.8817 -4.8783 -4.6004 -4.5965 0.0682 0.0789 0.3168 0.3276 0.5082 0.5110 0.9063 0.9081 2.1469 2.1477 5.9322 5.9330 9.9771 9.9783 11.1733 11.1742 11.6939 11.6955 k = 0.5560 0.3387-0.1741 ( 2768 PWs) bands (ev): -25.1883 -25.1883 -23.4637 -23.4637 -17.8673 -17.8658 -17.8449 -17.8435 -8.9475 -8.9328 -8.7125 -8.6927 -8.6267 -8.6195 -6.8081 -6.8054 -5.5024 -5.5021 -4.8802 -4.8771 -4.6017 -4.5982 0.0724 0.0820 0.3224 0.3324 0.5040 0.5067 0.9112 0.9128 2.1525 2.1532 5.9269 5.9276 9.9843 9.9854 11.1553 11.1560 11.6907 11.6921 k = 0.5480 0.3485-0.1741 ( 2772 PWs) bands (ev): -25.1883 -25.1883 -23.4634 -23.4634 -17.8669 -17.8656 -17.8459 -17.8445 -8.9464 -8.9335 -8.7103 -8.6928 -8.6254 -8.6192 -6.8143 -6.8119 -5.5033 -5.5030 -4.8787 -4.8760 -4.6030 -4.5999 0.0762 0.0845 0.3282 0.3372 0.4999 0.5025 0.9155 0.9169 2.1575 2.1581 5.9223 5.9229 9.9902 9.9910 11.1394 11.1401 11.6874 11.6885 k = 0.5400 0.3583-0.1741 ( 2772 PWs) bands (ev): -25.1883 -25.1883 -23.4631 -23.4631 -17.8665 -17.8653 -17.8467 -17.8455 -8.9453 -8.9343 -8.7081 -8.6932 -8.6240 -8.6190 -6.8197 -6.8176 -5.5040 -5.5037 -4.8774 -4.8750 -4.6041 -4.6015 0.0794 0.0864 0.3338 0.3416 0.4960 0.4985 0.9192 0.9205 2.1619 2.1624 5.9183 5.9188 9.9947 9.9955 11.1259 11.1265 11.6842 11.6851 k = 0.5320 0.3681-0.1741 ( 2776 PWs) bands (ev): -25.1883 -25.1883 -23.4628 -23.4628 -17.8661 -17.8651 -17.8474 -17.8464 -8.9442 -8.9352 -8.7059 -8.6939 -8.6229 -8.6188 -6.8241 -6.8225 -5.5045 -5.5043 -4.8761 -4.8742 -4.6050 -4.6028 0.0821 0.0878 0.3391 0.3456 0.4926 0.4948 0.9223 0.9233 2.1656 2.1660 5.9150 5.9154 9.9982 9.9988 11.1148 11.1152 11.6814 11.6821 k = 0.5240 0.3780-0.1741 ( 2774 PWs) bands (ev): -25.1882 -25.1882 -23.4626 -23.4626 -17.8657 -17.8649 -17.8479 -17.8471 -8.9431 -8.9362 -8.7039 -8.6947 -8.6218 -8.6188 -6.8276 -6.8263 -5.5049 -5.5048 -4.8750 -4.8736 -4.6057 -4.6040 0.0843 0.0886 0.3438 0.3488 0.4897 0.4915 0.9248 0.9255 2.1685 2.1688 5.9124 5.9127 10.0008 10.0012 11.1061 11.1064 11.6791 11.6796 k = 0.5160 0.3878-0.1741 ( 2772 PWs) bands (ev): -25.1882 -25.1882 -23.4624 -23.4624 -17.8653 -17.8648 -17.8483 -17.8477 -8.9419 -8.9373 -8.7019 -8.6958 -8.6209 -8.6189 -6.8301 -6.8292 -5.5052 -5.5051 -4.8742 -4.8732 -4.6061 -4.6050 0.0861 0.0890 0.3476 0.3511 0.4877 0.4889 0.9266 0.9271 2.1707 2.1709 5.9106 5.9108 10.0025 10.0028 11.0999 11.1001 11.6774 11.6778 k = 0.5080 0.3976-0.1741 ( 2770 PWs) bands (ev): -25.1882 -25.1882 -23.4624 -23.4624 -17.8651 -17.8648 -17.8485 -17.8482 -8.9407 -8.9384 -8.7001 -8.6971 -8.6202 -8.6192 -6.8315 -6.8310 -5.5054 -5.5054 -4.8736 -4.8731 -4.6063 -4.6057 0.0875 0.0889 0.3504 0.3522 0.4865 0.4871 0.9277 0.9280 2.1720 2.1721 5.9095 5.9096 10.0036 10.0037 11.0962 11.0963 11.6765 11.6766 k = 0.5000 0.4074-0.1741 ( 2770 PWs) bands (ev): -25.1882 -25.1882 -23.4623 -23.4623 -17.8649 -17.8649 -17.8484 -17.8484 -8.9395 -8.9395 -8.6985 -8.6985 -8.6196 -8.6196 -6.8318 -6.8318 -5.5054 -5.5054 -4.8732 -4.8732 -4.6061 -4.6061 0.0884 0.0884 0.3519 0.3519 0.4863 0.4863 0.9282 0.9282 2.1725 2.1725 5.9092 5.9092 10.0040 10.0040 11.0950 11.0950 11.6762 11.6762 k = 0.5000 0.4074-0.1741 ( 2770 PWs) bands (ev): -25.1882 -25.1882 -23.4623 -23.4623 -17.8649 -17.8649 -17.8484 -17.8484 -8.9395 -8.9395 -8.6985 -8.6985 -8.6196 -8.6196 -6.8318 -6.8318 -5.5054 -5.5054 -4.8732 -4.8732 -4.6061 -4.6061 0.0884 0.0884 0.3519 0.3519 0.4863 0.4863 0.9282 0.9282 2.1725 2.1725 5.9092 5.9092 10.0040 10.0040 11.0950 11.0950 11.6762 11.6762 k = 0.5027 0.4096-0.1613 ( 2771 PWs) bands (ev): -25.1882 -25.1882 -23.4623 -23.4623 -17.8648 -17.8648 -17.8484 -17.8484 -8.9402 -8.9391 -8.6991 -8.6982 -8.6201 -8.6196 -6.8318 -6.8314 -5.5058 -5.5056 -4.8730 -4.8727 -4.6061 -4.6061 0.0880 0.0884 0.3518 0.3518 0.4873 0.4875 0.9282 0.9283 2.1727 2.1728 5.9086 5.9087 10.0049 10.0049 11.0957 11.0959 11.6750 11.6752 k = 0.5053 0.4117-0.1486 ( 2777 PWs) bands (ev): -25.1882 -25.1882 -23.4623 -23.4623 -17.8648 -17.8648 -17.8485 -17.8485 -8.9412 -8.9391 -8.7001 -8.6981 -8.6211 -8.6202 -6.8314 -6.8307 -5.5067 -5.5064 -4.8721 -4.8716 -4.6062 -4.6061 0.0873 0.0880 0.3514 0.3515 0.4903 0.4908 0.9281 0.9284 2.1736 2.1738 5.9072 5.9074 10.0076 10.0077 11.0980 11.0985 11.6716 11.6720 k = 0.5080 0.4139-0.1359 ( 2777 PWs) bands (ev): -25.1882 -25.1882 -23.4622 -23.4622 -17.8647 -17.8647 -17.8486 -17.8486 -8.9425 -8.9393 -8.7014 -8.6984 -8.6226 -8.6214 -6.8307 -6.8296 -5.5081 -5.5076 -4.8706 -4.8699 -4.6062 -4.6062 0.0863 0.0874 0.3508 0.3508 0.4954 0.4962 0.9281 0.9285 2.1751 2.1755 5.9049 5.9052 10.0122 10.0124 11.1018 11.1025 11.6664 11.6670 k = 0.5107 0.4161-0.1231 ( 2779 PWs) bands (ev): -25.1881 -25.1881 -23.4621 -23.4621 -17.8645 -17.8645 -17.8488 -17.8488 -8.9440 -8.9397 -8.7029 -8.6989 -8.6246 -8.6230 -6.8297 -6.8282 -5.5100 -5.5093 -4.8685 -4.8675 -4.6063 -4.6062 0.0850 0.0865 0.3499 0.3500 0.5025 0.5034 0.9280 0.9285 2.1772 2.1777 5.9017 5.9021 10.0186 10.0188 11.1070 11.1080 11.6596 11.6604 k = 0.5133 0.4182-0.1104 ( 2778 PWs) bands (ev): -25.1880 -25.1880 -23.4620 -23.4620 -17.8643 -17.8643 -17.8489 -17.8489 -8.9459 -8.9405 -8.7048 -8.6998 -8.6271 -8.6252 -6.8283 -6.8265 -5.5124 -5.5116 -4.8658 -4.8645 -4.6063 -4.6063 0.0837 0.0855 0.3488 0.3489 0.5114 0.5125 0.9280 0.9287 2.1800 2.1806 5.8977 5.8981 10.0267 10.0269 11.1133 11.1145 11.6518 11.6528 k = 0.5160 0.4204-0.0977 ( 2776 PWs) bands (ev): -25.1879 -25.1879 -23.4618 -23.4618 -17.8640 -17.8640 -17.8492 -17.8492 -8.9480 -8.9416 -8.7070 -8.7009 -8.6299 -8.6278 -6.8266 -6.8245 -5.5153 -5.5143 -4.8624 -4.8609 -4.6064 -4.6064 0.0824 0.0845 0.3474 0.3475 0.5220 0.5233 0.9280 0.9288 2.1833 2.1840 5.8928 5.8934 10.0365 10.0367 11.1204 11.1219 11.6435 11.6448 k = 0.5187 0.4226-0.0849 ( 2770 PWs) bands (ev): -25.1878 -25.1878 -23.4616 -23.4616 -17.8637 -17.8637 -17.8494 -17.8494 -8.9504 -8.9430 -8.7095 -8.7023 -8.6330 -8.6308 -6.8246 -6.8222 -5.5186 -5.5174 -4.8585 -4.8568 -4.6065 -4.6065 0.0813 0.0837 0.3458 0.3460 0.5340 0.5354 0.9280 0.9289 2.1872 2.1880 5.8871 5.8877 10.0477 10.0480 11.1278 11.1296 11.6356 11.6371 k = 0.5213 0.4248-0.0722 ( 2770 PWs) bands (ev): -25.1877 -25.1877 -23.4614 -23.4614 -17.8633 -17.8633 -17.8497 -17.8497 -8.9531 -8.9447 -8.7124 -8.7040 -8.6364 -8.6341 -6.8225 -6.8197 -5.5223 -5.5210 -4.8541 -4.8521 -4.6066 -4.6066 0.0804 0.0831 0.3441 0.3443 0.5473 0.5488 0.9280 0.9289 2.1917 2.1926 5.8806 5.8813 10.0604 10.0607 11.1351 11.1372 11.6288 11.6306 k = 0.5240 0.4269-0.0595 ( 2770 PWs) bands (ev): -25.1875 -25.1875 -23.4612 -23.4612 -17.8630 -17.8630 -17.8500 -17.8500 -8.9560 -8.9467 -8.7156 -8.7060 -8.6400 -8.6377 -6.8201 -6.8170 -5.5265 -5.5249 -4.8491 -4.8469 -4.6068 -4.6068 0.0799 0.0828 0.3421 0.3423 0.5617 0.5633 0.9279 0.9290 2.1967 2.1977 5.8733 5.8741 10.0743 10.0746 11.1418 11.1441 11.6240 11.6261 k = 0.5266 0.4291-0.0467 ( 2772 PWs) bands (ev): -25.1874 -25.1874 -23.4610 -23.4610 -17.8625 -17.8625 -17.8504 -17.8504 -8.9592 -8.9491 -8.7192 -8.7084 -8.6438 -8.6415 -6.8175 -6.8141 -5.5309 -5.5291 -4.8437 -4.8412 -4.6069 -4.6069 0.0799 0.0830 0.3400 0.3403 0.5770 0.5788 0.9278 0.9290 2.2022 2.2033 5.8654 5.8662 10.0892 10.0895 11.1473 11.1499 11.6220 11.6244 k = 0.5293 0.4313-0.0340 ( 2769 PWs) bands (ev): -25.1872 -25.1872 -23.4607 -23.4607 -17.8621 -17.8621 -17.8507 -17.8507 -8.9627 -8.9517 -8.7230 -8.7110 -8.6476 -8.6455 -6.8149 -6.8112 -5.5357 -5.5337 -4.8378 -4.8351 -4.6071 -4.6071 0.0805 0.0838 0.3377 0.3380 0.5931 0.5949 0.9277 0.9290 2.2082 2.2094 5.8568 5.8577 10.1049 10.1053 11.1513 11.1542 11.6236 11.6263 k = 0.5320 0.4334-0.0213 ( 2769 PWs) bands (ev): -25.1870 -25.1870 -23.4604 -23.4604 -17.8616 -17.8616 -17.8511 -17.8511 -8.9664 -8.9546 -8.7272 -8.7140 -8.6515 -8.6496 -6.8121 -6.8081 -5.5407 -5.5385 -4.8316 -4.8286 -4.6073 -4.6073 0.0817 0.0852 0.3353 0.3356 0.6097 0.6116 0.9276 0.9289 2.2147 2.2159 5.8475 5.8485 10.1212 10.1216 11.1535 11.1566 11.6295 11.6324 k = 0.5346 0.4356-0.0085 ( 2770 PWs) bands (ev): -25.1868 -25.1868 -23.4601 -23.4601 -17.8610 -17.8610 -17.8515 -17.8515 -8.9703 -8.9578 -8.7316 -8.7172 -8.6553 -8.6537 -6.8093 -6.8051 -5.5459 -5.5435 -4.8249 -4.8217 -4.6076 -4.6075 0.0835 0.0872 0.3327 0.3332 0.6268 0.6288 0.9274 0.9288 2.2216 2.2229 5.8377 5.8388 10.1378 10.1382 11.1539 11.1571 11.6398 11.6429 k = 0.5373 0.4378 0.0042 ( 2774 PWs) bands (ev): -25.1867 -25.1867 -23.4598 -23.4598 -17.8605 -17.8605 -17.8519 -17.8519 -8.9745 -8.9614 -8.7362 -8.7208 -8.6591 -8.6577 -6.8065 -6.8021 -5.5514 -5.5488 -4.8179 -4.8145 -4.6078 -4.6078 0.0861 0.0900 0.3301 0.3306 0.6442 0.6462 0.9272 0.9287 2.2289 2.2302 5.8274 5.8285 10.1544 10.1548 11.1527 11.1559 11.6546 11.6579 k = 0.5400 0.4400 0.0169 ( 2768 PWs) bands (ev): -25.1865 -25.1865 -23.4595 -23.4595 -17.8599 -17.8599 -17.8523 -17.8523 -8.9789 -8.9652 -8.7410 -8.7246 -8.6627 -8.6617 -6.8038 -6.7991 -5.5569 -5.5541 -4.8106 -4.8070 -4.6081 -4.6081 0.0895 0.0935 0.3275 0.3279 0.6618 0.6638 0.9269 0.9285 2.2366 2.2379 5.8167 5.8178 10.1706 10.1711 11.1503 11.1536 11.6737 11.6771 k = 0.5426 0.4421 0.0297 ( 2770 PWs) bands (ev): -25.1863 -25.1863 -23.4592 -23.4592 -17.8593 -17.8593 -17.8527 -17.8527 -8.9834 -8.9693 -8.7459 -8.7287 -8.6663 -8.6655 -6.8011 -6.7963 -5.5626 -5.5596 -4.8031 -4.7993 -4.6084 -4.6084 0.0936 0.0977 0.3247 0.3252 0.6793 0.6814 0.9265 0.9282 2.2445 2.2459 5.8055 5.8067 10.1861 10.1866 11.1475 11.1507 11.6967 11.7001 k = 0.5453 0.4443 0.0424 ( 2766 PWs) bands (ev): -25.1861 -25.1861 -23.4588 -23.4588 -17.8587 -17.8587 -17.8530 -17.8530 -8.9882 -8.9736 -8.7509 -8.7330 -8.6697 -8.6692 -6.7986 -6.7935 -5.5683 -5.5651 -4.7953 -4.7914 -4.6087 -4.6087 0.0985 0.1026 0.3220 0.3225 0.6968 0.6988 0.9261 0.9278 2.2528 2.2542 5.7940 5.7952 10.2005 10.2009 11.1447 11.1479 11.7229 11.7263 k = 0.5480 0.4465 0.0551 ( 2770 PWs) bands (ev): -25.1859 -25.1859 -23.4585 -23.4585 -17.8582 -17.8581 -17.8534 -17.8534 -8.9930 -8.9782 -8.7560 -8.7375 -8.6730 -8.6727 -6.7962 -6.7910 -5.5740 -5.5706 -4.7873 -4.7833 -4.6091 -4.6090 0.1040 0.1083 0.3192 0.3198 0.7140 0.7161 0.9256 0.9273 2.2613 2.2627 5.7822 5.7834 10.2134 10.2139 11.1427 11.1459 11.7517 11.7552 k = 0.5506 0.4486 0.0679 ( 2765 PWs) bands (ev): -25.1857 -25.1857 -23.4581 -23.4581 -17.8576 -17.8576 -17.8537 -17.8537 -8.9980 -8.9830 -8.7609 -8.7421 -8.6762 -8.6760 -6.7940 -6.7886 -5.5796 -5.5761 -4.7792 -4.7751 -4.6094 -4.6094 0.1103 0.1146 0.3164 0.3171 0.7310 0.7331 0.9250 0.9268 2.2699 2.2714 5.7702 5.7714 10.2245 10.2250 11.1421 11.1452 11.7826 11.7860 k = 0.5533 0.4508 0.0806 ( 2761 PWs) bands (ev): -25.1855 -25.1855 -23.4578 -23.4578 -17.8570 -17.8570 -17.8539 -17.8539 -9.0030 -8.9879 -8.7658 -8.7467 -8.6792 -8.6792 -6.7919 -6.7865 -5.5852 -5.5816 -4.7710 -4.7668 -4.6098 -4.6098 0.1173 0.1216 0.3137 0.3144 0.7476 0.7496 0.9243 0.9262 2.2788 2.2803 5.7580 5.7593 10.2335 10.2340 11.1433 11.1463 11.8148 11.8183 k = 0.5560 0.4530 0.0933 ( 2759 PWs) bands (ev): -25.1854 -25.1854 -23.4574 -23.4574 -17.8566 -17.8566 -17.8540 -17.8540 -9.0081 -8.9931 -8.7706 -8.7514 -8.6821 -8.6821 -6.7902 -6.7847 -5.5907 -5.5870 -4.7628 -4.7585 -4.6103 -4.6103 0.1248 0.1292 0.3110 0.3118 0.7636 0.7657 0.9236 0.9254 2.2878 2.2892 5.7457 5.7470 10.2401 10.2407 11.1466 11.1495 11.8478 11.8513 k = 0.5586 0.4552 0.1061 ( 2757 PWs) bands (ev): -25.1852 -25.1852 -23.4571 -23.4571 -17.8563 -17.8563 -17.8540 -17.8540 -9.0132 -8.9983 -8.7752 -8.7561 -8.6849 -8.6848 -6.7886 -6.7831 -5.5960 -5.5922 -4.7545 -4.7501 -4.6108 -4.6107 0.1329 0.1373 0.3084 0.3093 0.7791 0.7812 0.9227 0.9246 2.2968 2.2983 5.7334 5.7347 10.2444 10.2449 11.1521 11.1550 11.8810 11.8845 k = 0.5613 0.4573 0.1188 ( 2759 PWs) bands (ev): -25.1851 -25.1851 -23.4568 -23.4568 -17.8561 -17.8561 -17.8537 -17.8537 -9.0183 -9.0036 -8.7796 -8.7608 -8.6875 -8.6874 -6.7874 -6.7818 -5.6011 -5.5972 -4.7462 -4.7418 -4.6113 -4.6113 0.1415 0.1459 0.3059 0.3068 0.7940 0.7960 0.9218 0.9237 2.3059 2.3073 5.7211 5.7224 10.2461 10.2466 11.1597 11.1625 11.9140 11.9175 k = 0.5639 0.4595 0.1315 ( 2758 PWs) bands (ev): -25.1849 -25.1849 -23.4564 -23.4564 -17.8561 -17.8561 -17.8532 -17.8532 -9.0233 -9.0089 -8.7838 -8.7653 -8.6899 -8.6898 -6.7864 -6.7809 -5.6060 -5.6021 -4.7379 -4.7335 -4.6118 -4.6118 0.1505 0.1549 0.3035 0.3045 0.8082 0.8101 0.9207 0.9227 2.3149 2.3163 5.7089 5.7102 10.2455 10.2460 11.1692 11.1720 11.9463 11.9497 k = 0.5666 0.4617 0.1443 ( 2760 PWs) bands (ev): -25.1848 -25.1848 -23.4561 -23.4561 -17.8562 -17.8562 -17.8527 -17.8527 -9.0282 -9.0142 -8.7878 -8.7697 -8.6922 -8.6921 -6.7857 -6.7802 -5.6107 -5.6067 -4.7297 -4.7254 -4.6124 -4.6124 0.1599 0.1642 0.3013 0.3023 0.8216 0.8235 0.9195 0.9215 2.3239 2.3253 5.6968 5.6981 10.2426 10.2431 11.1802 11.1829 11.9775 11.9809 k = 0.5693 0.4638 0.1570 ( 2762 PWs) bands (ev): -25.1847 -25.1847 -23.4558 -23.4558 -17.8563 -17.8563 -17.8521 -17.8521 -9.0329 -9.0194 -8.7914 -8.7739 -8.6944 -8.6943 -6.7853 -6.7799 -5.6150 -5.6111 -4.7217 -4.7174 -4.6130 -4.6130 0.1695 0.1737 0.2992 0.3003 0.8342 0.8360 0.9183 0.9203 2.3328 2.3341 5.6850 5.6862 10.2377 10.2382 11.1922 11.1948 12.0074 12.0108 k = 0.5719 0.4660 0.1697 ( 2758 PWs) bands (ev): -25.1847 -25.1847 -23.4555 -23.4555 -17.8563 -17.8563 -17.8515 -17.8515 -9.0375 -9.0245 -8.7948 -8.7780 -8.6964 -8.6963 -6.7852 -6.7799 -5.6191 -5.6152 -4.7138 -4.7096 -4.6136 -4.6136 0.1793 0.1835 0.2973 0.2984 0.8459 0.8477 0.9170 0.9190 2.3415 2.3428 5.6734 5.6746 10.2311 10.2315 11.2045 11.2070 12.0358 12.0392 k = 0.5719 0.4660 0.1697 ( 2758 PWs) bands (ev): -25.1847 -25.1847 -23.4555 -23.4555 -17.8563 -17.8563 -17.8515 -17.8515 -9.0375 -9.0245 -8.7948 -8.7780 -8.6964 -8.6963 -6.7852 -6.7799 -5.6191 -5.6152 -4.7138 -4.7096 -4.6136 -4.6136 0.1793 0.1835 0.2973 0.2984 0.8459 0.8477 0.9170 0.9190 2.3415 2.3428 5.6734 5.6746 10.2311 10.2315 11.2045 11.2070 12.0358 12.0392 k = 0.5671 0.4621 0.1813 ( 2760 PWs) bands (ev): -25.1846 -25.1846 -23.4551 -23.4551 -17.8558 -17.8558 -17.8514 -17.8514 -9.0431 -9.0305 -8.7991 -8.7828 -8.6990 -8.6990 -6.7865 -6.7813 -5.6242 -5.6204 -4.7037 -4.6996 -4.6144 -4.6143 0.1919 0.1959 0.2967 0.2978 0.8564 0.8582 0.9196 0.9215 2.3537 2.3549 5.6576 5.6588 10.2221 10.2226 11.2209 11.2234 12.0650 12.0684 k = 0.5624 0.4582 0.1929 ( 2762 PWs) bands (ev): -25.1845 -25.1845 -23.4547 -23.4547 -17.8554 -17.8554 -17.8512 -17.8512 -9.0486 -9.0365 -8.8031 -8.7875 -8.7017 -8.7016 -6.7877 -6.7827 -5.6291 -5.6253 -4.6939 -4.6900 -4.6151 -4.6150 0.2040 0.2079 0.2963 0.2974 0.8665 0.8682 0.9221 0.9238 2.3654 2.3665 5.6424 5.6435 10.2119 10.2124 11.2374 11.2398 12.0938 12.0972 k = 0.5576 0.4543 0.2045 ( 2764 PWs) bands (ev): -25.1845 -25.1845 -23.4543 -23.4543 -17.8549 -17.8549 -17.8510 -17.8510 -9.0538 -9.0422 -8.8068 -8.7920 -8.7042 -8.7042 -6.7889 -6.7840 -5.6336 -5.6300 -4.6844 -4.6807 -4.6158 -4.6157 0.2156 0.2194 0.2960 0.2970 0.8761 0.8777 0.9244 0.9260 2.3766 2.3777 5.6278 5.6289 10.2009 10.2012 11.2539 11.2563 12.1218 12.1253 k = 0.5528 0.4504 0.2162 ( 2764 PWs) bands (ev): -25.1844 -25.1844 -23.4540 -23.4540 -17.8544 -17.8544 -17.8509 -17.8509 -9.0587 -9.0478 -8.8103 -8.7963 -8.7066 -8.7066 -6.7899 -6.7853 -5.6378 -5.6344 -4.6753 -4.6718 -4.6164 -4.6164 0.2265 0.2301 0.2958 0.2968 0.8852 0.8867 0.9265 0.9280 2.3873 2.3883 5.6140 5.6150 10.1892 10.1896 11.2702 11.2725 12.1488 12.1522 k = 0.5480 0.4465 0.2278 ( 2766 PWs) bands (ev): -25.1844 -25.1844 -23.4536 -23.4536 -17.8539 -17.8539 -17.8507 -17.8507 -9.0632 -9.0531 -8.8134 -8.8004 -8.7088 -8.7088 -6.7909 -6.7865 -5.6417 -5.6384 -4.6667 -4.6634 -4.6171 -4.6171 0.2367 0.2401 0.2958 0.2968 0.8937 0.8951 0.9284 0.9298 2.3973 2.3982 5.6010 5.6019 10.1774 10.1777 11.2861 11.2883 12.1744 12.1776 k = 0.5432 0.4426 0.2394 ( 2768 PWs) bands (ev): -25.1843 -25.1843 -23.4533 -23.4533 -17.8535 -17.8535 -17.8505 -17.8505 -9.0675 -9.0581 -8.8162 -8.8042 -8.7109 -8.7109 -6.7918 -6.7877 -5.6452 -5.6422 -4.6586 -4.6556 -4.6177 -4.6177 0.2460 0.2492 0.2959 0.2969 0.9015 0.9028 0.9301 0.9313 2.4066 2.4074 5.5890 5.5898 10.1658 10.1661 11.3013 11.3034 12.1983 12.2014 k = 0.5384 0.4387 0.2510 ( 2770 PWs) bands (ev): -25.1843 -25.1843 -23.4531 -23.4531 -17.8531 -17.8531 -17.8503 -17.8503 -9.0713 -9.0628 -8.8187 -8.8078 -8.7129 -8.7129 -6.7925 -6.7888 -5.6484 -5.6456 -4.6512 -4.6484 -4.6182 -4.6182 0.2544 0.2573 0.2963 0.2972 0.9087 0.9099 0.9316 0.9328 2.4152 2.4159 5.5780 5.5787 10.1546 10.1548 11.3157 11.3176 12.2203 12.2232 k = 0.5336 0.4347 0.2626 ( 2770 PWs) bands (ev): -25.1843 -25.1843 -23.4528 -23.4528 -17.8527 -17.8527 -17.8501 -17.8501 -9.0747 -9.0671 -8.8208 -8.8111 -8.7146 -8.7146 -6.7932 -6.7899 -5.6511 -5.6486 -4.6444 -4.6420 -4.6188 -4.6187 0.2617 0.2643 0.2969 0.2977 0.9152 0.9163 0.9330 0.9340 2.4229 2.4235 5.5680 5.5687 10.1441 10.1443 11.3290 11.3307 12.2402 12.2429 k = 0.5288 0.4308 0.2742 ( 2774 PWs) bands (ev): -25.1843 -25.1843 -23.4526 -23.4526 -17.8524 -17.8524 -17.8499 -17.8499 -9.0776 -9.0710 -8.8225 -8.8141 -8.7161 -8.7161 -6.7938 -6.7908 -5.6535 -5.6513 -4.6384 -4.6363 -4.6192 -4.6191 0.2678 0.2700 0.2978 0.2984 0.9209 0.9219 0.9342 0.9350 2.4297 2.4302 5.5593 5.5599 10.1345 10.1347 11.3409 11.3424 12.2579 12.2603 k = 0.5240 0.4269 0.2858 ( 2777 PWs) bands (ev): -25.1842 -25.1842 -23.4525 -23.4525 -17.8522 -17.8522 -17.8498 -17.8498 -9.0800 -9.0745 -8.8238 -8.8167 -8.7174 -8.7174 -6.7942 -6.7917 -5.6555 -5.6537 -4.6332 -4.6314 -4.6196 -4.6195 0.2727 0.2746 0.2990 0.2994 0.9259 0.9267 0.9352 0.9359 2.4355 2.4359 5.5518 5.5523 10.1261 10.1263 11.3514 11.3527 12.2732 12.2753 k = 0.5192 0.4230 0.2974 ( 2783 PWs) bands (ev): -25.1842 -25.1842 -23.4523 -23.4523 -17.8520 -17.8520 -17.8496 -17.8496 -9.0819 -9.0775 -8.8248 -8.8191 -8.7185 -8.7185 -6.7945 -6.7925 -5.6571 -5.6556 -4.6289 -4.6274 -4.6199 -4.6198 0.2765 0.2779 0.3003 0.3006 0.9299 0.9306 0.9361 0.9366 2.4403 2.4407 5.5456 5.5460 10.1190 10.1191 11.3602 11.3613 12.2860 12.2877 k = 0.5144 0.4191 0.3090 ( 2786 PWs) bands (ev): -25.1842 -25.1842 -23.4522 -23.4522 -17.8518 -17.8518 -17.8495 -17.8495 -9.0833 -9.0799 -8.8254 -8.8211 -8.7194 -8.7194 -6.7947 -6.7931 -5.6583 -5.6572 -4.6255 -4.6243 -4.6201 -4.6200 0.2791 0.2801 0.3017 0.3019 0.9331 0.9336 0.9368 0.9372 2.4442 2.4444 5.5407 5.5410 10.1134 10.1135 11.3673 11.3681 12.2961 12.2974 k = 0.5096 0.4152 0.3206 ( 2790 PWs) bands (ev): -25.1842 -25.1842 -23.4521 -23.4521 -17.8517 -17.8517 -17.8494 -17.8494 -9.0842 -9.0819 -8.8256 -8.8227 -8.7200 -8.7200 -6.7947 -6.7937 -5.6591 -5.6584 -4.6231 -4.6222 -4.6202 -4.6201 0.2809 0.2815 0.3030 0.3030 0.9354 0.9357 0.9375 0.9377 2.4469 2.4471 5.5372 5.5374 10.1092 10.1093 11.3724 11.3730 12.3034 12.3042 k = 0.5048 0.4113 0.3322 ( 2784 PWs) bands (ev): -25.1842 -25.1842 -23.4521 -23.4521 -17.8516 -17.8516 -17.8493 -17.8493 -9.0844 -9.0833 -8.8255 -8.8240 -8.7203 -8.7203 -6.7947 -6.7941 -5.6596 -5.6592 -4.6217 -4.6212 -4.6201 -4.6200 0.2819 0.2822 0.3038 0.3038 0.9366 0.9367 0.9380 0.9381 2.4486 2.4487 5.5351 5.5352 10.1068 10.1068 11.3756 11.3759 12.3075 12.3078 k = 0.5000 0.4074 0.3438 ( 2784 PWs) bands (ev): -25.1842 -25.1842 -23.4521 -23.4521 -17.8516 -17.8516 -17.8493 -17.8493 -9.0841 -9.0841 -8.8249 -8.8249 -8.7205 -8.7205 -6.7945 -6.7945 -5.6596 -5.6596 -4.6212 -4.6212 -4.6199 -4.6199 0.2823 0.2823 0.3041 0.3041 0.9370 0.9370 0.9383 0.9383 2.4492 2.4492 5.5344 5.5344 10.1059 10.1059 11.3768 11.3768 12.3083 12.3098 k = 0.5000-0.1031-0.0870 ( 2762 PWs) bands (ev): -25.1944 -25.1944 -23.4792 -23.4792 -17.8572 -17.8572 -17.8080 -17.8080 -9.0023 -9.0023 -8.7274 -8.7274 -8.6131 -8.6131 -6.6252 -6.6252 -5.4391 -5.4391 -4.8085 -4.8085 -4.6302 -4.6302 -0.0102 -0.0102 0.2511 0.2511 0.5706 0.5706 0.7266 0.7266 2.0312 2.0312 6.0770 6.0770 9.5523 9.5523 10.5927 10.5927 11.6511 11.6511 k = 0.5035-0.0932-0.0787 ( 2762 PWs) bands (ev): -25.1944 -25.1944 -23.4792 -23.4792 -17.8572 -17.8572 -17.8080 -17.8080 -9.0026 -9.0019 -8.7278 -8.7271 -8.6132 -8.6131 -6.6255 -6.6254 -5.4393 -5.4392 -4.8087 -4.8084 -4.6302 -4.6301 -0.0099 -0.0097 0.2510 0.2513 0.5707 0.5710 0.7266 0.7267 2.0315 2.0316 6.0765 6.0766 9.5528 9.5530 10.5936 10.5938 11.6523 11.6523 k = 0.5070-0.0833-0.0703 ( 2766 PWs) bands (ev): -25.1944 -25.1944 -23.4791 -23.4791 -17.8572 -17.8572 -17.8082 -17.8082 -9.0028 -9.0016 -8.7282 -8.7268 -8.6134 -8.6133 -6.6265 -6.6261 -5.4398 -5.4397 -4.8088 -4.8083 -4.6301 -4.6301 -0.0091 -0.0087 0.2512 0.2518 0.5713 0.5720 0.7266 0.7267 2.0325 2.0327 6.0749 6.0751 9.5545 9.5550 10.5964 10.5969 11.6558 11.6558 k = 0.5105-0.0733-0.0619 ( 2770 PWs) bands (ev): -25.1943 -25.1943 -23.4790 -23.4790 -17.8573 -17.8573 -17.8084 -17.8084 -9.0030 -9.0012 -8.7287 -8.7266 -8.6137 -8.6136 -6.6279 -6.6274 -5.4406 -5.4406 -4.8089 -4.8081 -4.6300 -4.6300 -0.0076 -0.0070 0.2516 0.2525 0.5725 0.5736 0.7266 0.7269 2.0343 2.0345 6.0724 6.0727 9.5574 9.5582 10.6013 10.6019 11.6616 11.6617 k = 0.5140-0.0634-0.0535 ( 2763 PWs) bands (ev): -25.1942 -25.1942 -23.4787 -23.4787 -17.8575 -17.8574 -17.8088 -17.8088 -9.0032 -9.0008 -8.7291 -8.7265 -8.6141 -8.6140 -6.6299 -6.6293 -5.4418 -5.4417 -4.8090 -4.8080 -4.6298 -4.6298 -0.0054 -0.0046 0.2523 0.2535 0.5742 0.5757 0.7267 0.7271 2.0367 2.0371 6.0689 6.0693 9.5617 9.5626 10.6080 10.6088 11.6698 11.6699 k = 0.5175-0.0535-0.0451 ( 2764 PWs) bands (ev): -25.1941 -25.1941 -23.4785 -23.4785 -17.8576 -17.8576 -17.8092 -17.8092 -9.0033 -9.0004 -8.7296 -8.7264 -8.6147 -8.6145 -6.6324 -6.6316 -5.4434 -5.4432 -4.8091 -4.8078 -4.6297 -4.6296 -0.0027 -0.0017 0.2531 0.2546 0.5765 0.5783 0.7269 0.7274 2.0399 2.0403 6.0645 6.0650 9.5671 9.5683 10.6167 10.6177 11.6804 11.6805 k = 0.5211-0.0435-0.0367 ( 2764 PWs) bands (ev): -25.1940 -25.1940 -23.4781 -23.4781 -17.8578 -17.8578 -17.8098 -17.8098 -9.0034 -9.0000 -8.7301 -8.7263 -8.6154 -8.6152 -6.6354 -6.6345 -5.4452 -5.4451 -4.8091 -4.8075 -4.6294 -4.6294 0.0005 0.0017 0.2541 0.2558 0.5794 0.5816 0.7272 0.7278 2.0437 2.0442 6.0592 6.0598 9.5738 9.5752 10.6272 10.6284 11.6932 11.6934 k = 0.5246-0.0336-0.0283 ( 2758 PWs) bands (ev): -25.1939 -25.1939 -23.4778 -23.4778 -17.8580 -17.8580 -17.8104 -17.8104 -9.0034 -8.9995 -8.7307 -8.7264 -8.6161 -8.6159 -6.6388 -6.6378 -5.4475 -5.4473 -4.8090 -4.8072 -4.6291 -4.6291 0.0043 0.0057 0.2552 0.2572 0.5829 0.5854 0.7276 0.7283 2.0482 2.0488 6.0530 6.0537 9.5817 9.5833 10.6396 10.6409 11.7084 11.7086 k = 0.5281-0.0236-0.0200 ( 2758 PWs) bands (ev): -25.1937 -25.1937 -23.4773 -23.4773 -17.8583 -17.8582 -17.8111 -17.8111 -9.0034 -8.9991 -8.7313 -8.7266 -8.6170 -8.6168 -6.6427 -6.6416 -5.4501 -5.4499 -4.8089 -4.8069 -4.6288 -4.6288 0.0085 0.0101 0.2565 0.2588 0.5870 0.5898 0.7282 0.7289 2.0533 2.0540 6.0460 6.0468 9.5909 9.5927 10.6537 10.6552 11.7259 11.7261 k = 0.5316-0.0137-0.0116 ( 2754 PWs) bands (ev): -25.1935 -25.1935 -23.4768 -23.4768 -17.8585 -17.8585 -17.8119 -17.8119 -9.0034 -8.9988 -8.7319 -8.7269 -8.6181 -8.6179 -6.6470 -6.6458 -5.4530 -5.4528 -4.8086 -4.8064 -4.6285 -4.6284 0.0132 0.0149 0.2579 0.2603 0.5918 0.5948 0.7290 0.7298 2.0590 2.0598 6.0382 6.0391 9.6013 9.6033 10.6695 10.6712 11.7457 11.7459 k = 0.5351-0.0038-0.0032 ( 2744 PWs) bands (ev): -25.1933 -25.1933 -23.4763 -23.4763 -17.8588 -17.8588 -17.8128 -17.8128 -9.0033 -8.9984 -8.7325 -8.7272 -8.6192 -8.6190 -6.6516 -6.6504 -5.4563 -5.4561 -4.8082 -4.8058 -4.6281 -4.6280 0.0181 0.0201 0.2593 0.2620 0.5972 0.6005 0.7300 0.7309 2.0653 2.0661 6.0297 6.0306 9.6130 9.6151 10.6870 10.6888 11.7678 11.7680 k = 0.5386 0.0062 0.0052 ( 2746 PWs) bands (ev): -25.1930 -25.1930 -23.4757 -23.4757 -17.8591 -17.8591 -17.8138 -17.8138 -9.0032 -8.9981 -8.7332 -8.7278 -8.6204 -8.6203 -6.6566 -6.6553 -5.4599 -5.4597 -4.8077 -4.8051 -4.6276 -4.6276 0.0234 0.0255 0.2608 0.2637 0.6032 0.6068 0.7312 0.7322 2.0721 2.0730 6.0205 6.0215 9.6260 9.6282 10.7059 10.7079 11.7922 11.7924 k = 0.5421 0.0161 0.0136 ( 2740 PWs) bands (ev): -25.1928 -25.1928 -23.4751 -23.4751 -17.8594 -17.8594 -17.8148 -17.8148 -9.0031 -8.9979 -8.7339 -8.7284 -8.6218 -8.6216 -6.6618 -6.6605 -5.4639 -5.4636 -4.8070 -4.8042 -4.6272 -4.6271 0.0289 0.0312 0.2623 0.2653 0.6100 0.6137 0.7328 0.7338 2.0794 2.0804 6.0107 6.0117 9.6402 9.6425 10.7263 10.7284 11.8188 11.8191 k = 0.5456 0.0260 0.0220 ( 2738 PWs) bands (ev): -25.1925 -25.1925 -23.4744 -23.4744 -17.8598 -17.8597 -17.8159 -17.8159 -9.0030 -8.9977 -8.7347 -8.7292 -8.6233 -8.6232 -6.6673 -6.6660 -5.4682 -5.4679 -4.8061 -4.8032 -4.6267 -4.6266 0.0346 0.0370 0.2638 0.2670 0.6173 0.6213 0.7346 0.7357 2.0872 2.0882 6.0002 6.0014 9.6556 9.6581 10.7481 10.7502 11.8476 11.8479 k = 0.5491 0.0360 0.0304 ( 2743 PWs) bands (ev): -25.1922 -25.1922 -23.4737 -23.4737 -17.8601 -17.8600 -17.8171 -17.8171 -9.0028 -8.9976 -8.7355 -8.7302 -8.6249 -8.6248 -6.6729 -6.6717 -5.4729 -5.4725 -4.8050 -4.8020 -4.6261 -4.6261 0.0403 0.0430 0.2653 0.2686 0.6253 0.6294 0.7368 0.7380 2.0954 2.0965 5.9893 5.9905 9.6723 9.6748 10.7709 10.7731 11.8787 11.8790 k = 0.5526 0.0459 0.0387 ( 2743 PWs) bands (ev): -25.1919 -25.1919 -23.4730 -23.4730 -17.8604 -17.8604 -17.8183 -17.8183 -9.0027 -8.9976 -8.7364 -8.7313 -8.6267 -8.6266 -6.6787 -6.6775 -5.4778 -5.4774 -4.8037 -4.8005 -4.6256 -4.6255 0.0462 0.0490 0.2668 0.2701 0.6340 0.6382 0.7393 0.7406 2.1040 2.1051 5.9779 5.9791 9.6902 9.6928 10.7948 10.7971 11.9119 11.9122 k = 0.5562 0.0558 0.0471 ( 2745 PWs) bands (ev): -25.1916 -25.1916 -23.4723 -23.4723 -17.8607 -17.8607 -17.8196 -17.8196 -9.0026 -8.9977 -8.7373 -8.7325 -8.6286 -8.6286 -6.6846 -6.6835 -5.4831 -5.4826 -4.8023 -4.7989 -4.6250 -4.6249 0.0520 0.0550 0.2682 0.2716 0.6432 0.6476 0.7422 0.7436 2.1129 2.1141 5.9661 5.9674 9.7094 9.7120 10.8196 10.8219 11.9472 11.9476 k = 0.5597 0.0658 0.0555 ( 2743 PWs) bands (ev): -25.1913 -25.1913 -23.4715 -23.4715 -17.8610 -17.8610 -17.8210 -17.8210 -9.0025 -8.9979 -8.7383 -8.7339 -8.6306 -8.6306 -6.6905 -6.6896 -5.4886 -5.4880 -4.8005 -4.7971 -4.6244 -4.6243 0.0579 0.0609 0.2696 0.2730 0.6531 0.6575 0.7455 0.7469 2.1221 2.1233 5.9539 5.9553 9.7297 9.7324 10.8450 10.8473 11.9847 11.9851 k = 0.5632 0.0757 0.0639 ( 2741 PWs) bands (ev): -25.1910 -25.1910 -23.4707 -23.4707 -17.8613 -17.8613 -17.8224 -17.8224 -9.0024 -8.9981 -8.7393 -8.7355 -8.6328 -8.6328 -6.6964 -6.6956 -5.4943 -5.4936 -4.7986 -4.7951 -4.6238 -4.6237 0.0637 0.0668 0.2709 0.2743 0.6635 0.6680 0.7492 0.7506 2.1316 2.1329 5.9415 5.9429 9.7512 9.7539 10.8709 10.8732 12.0242 12.0247 k = 0.5667 0.0857 0.0723 ( 2748 PWs) bands (ev): -25.1906 -25.1906 -23.4699 -23.4699 -17.8616 -17.8615 -17.8238 -17.8238 -9.0024 -8.9986 -8.7404 -8.7372 -8.6352 -8.6352 -6.7023 -6.7017 -5.5003 -5.4995 -4.7965 -4.7928 -4.6232 -4.6231 0.0693 0.0726 0.2721 0.2755 0.6744 0.6789 0.7532 0.7546 2.1413 2.1426 5.9288 5.9302 9.7739 9.7765 10.8971 10.8994 12.0657 12.0662 k = 0.5702 0.0956 0.0807 ( 2754 PWs) bands (ev): -25.1903 -25.1903 -23.4691 -23.4691 -17.8618 -17.8618 -17.8252 -17.8252 -9.0023 -8.9991 -8.7416 -8.7391 -8.6377 -8.6376 -6.7081 -6.7077 -5.5064 -5.5055 -4.7941 -4.7904 -4.6225 -4.6224 0.0749 0.0783 0.2733 0.2767 0.6857 0.6902 0.7575 0.7590 2.1512 2.1526 5.9159 5.9174 9.7976 9.8002 10.9232 10.9255 12.1091 12.1097 k = 0.5737 0.1055 0.0891 ( 2752 PWs) bands (ev): -25.1900 -25.1900 -23.4682 -23.4682 -17.8620 -17.8620 -17.8267 -17.8267 -9.0024 -8.9998 -8.7428 -8.7411 -8.6403 -8.6402 -6.7137 -6.7136 -5.5127 -5.5117 -4.7916 -4.7878 -4.6219 -4.6218 0.0803 0.0838 0.2744 0.2778 0.6975 0.7020 0.7622 0.7637 2.1612 2.1626 5.9029 5.9044 9.8223 9.8250 10.9491 10.9514 12.1543 12.1550 k = 0.5772 0.1155 0.0974 ( 2757 PWs) bands (ev): -25.1896 -25.1896 -23.4674 -23.4674 -17.8622 -17.8621 -17.8282 -17.8282 -9.0025 -9.0006 -8.7442 -8.7433 -8.6430 -8.6430 -6.7194 -6.7193 -5.5190 -5.5179 -4.7888 -4.7849 -4.6212 -4.6211 0.0857 0.0892 0.2754 0.2788 0.7096 0.7140 0.7671 0.7687 2.1714 2.1728 5.8898 5.8914 9.8480 9.8506 10.9745 10.9767 12.2013 12.2020 k = 0.5807 0.1254 0.1058 ( 2761 PWs) bands (ev): -25.1893 -25.1893 -23.4666 -23.4666 -17.8623 -17.8623 -17.8297 -17.8297 -9.0026 -9.0015 -8.7456 -8.7455 -8.6459 -8.6459 -6.7250 -6.7246 -5.5255 -5.5243 -4.7859 -4.7819 -4.6205 -4.6204 0.0908 0.0945 0.2765 0.2798 0.7220 0.7264 0.7723 0.7739 2.1816 2.1830 5.8767 5.8782 9.8746 9.8771 10.9990 11.0012 12.2498 12.2507 k = 0.5842 0.1353 0.1142 ( 2764 PWs) bands (ev): -25.1889 -25.1889 -23.4657 -23.4657 -17.8624 -17.8624 -17.8312 -17.8312 -9.0029 -9.0025 -8.7480 -8.7469 -8.6489 -8.6489 -6.7304 -6.7297 -5.5320 -5.5306 -4.7828 -4.7787 -4.6199 -4.6198 0.0959 0.0996 0.2775 0.2807 0.7346 0.7389 0.7777 0.7793 2.1918 2.1933 5.8636 5.8651 9.9019 9.9043 11.0224 11.0246 12.2725 12.2733 k = 0.5877 0.1453 0.1226 ( 2766 PWs) bands (ev): -25.1885 -25.1885 -23.4649 -23.4649 -17.8624 -17.8624 -17.8328 -17.8327 -9.0037 -9.0032 -8.7506 -8.7484 -8.6520 -8.6520 -6.7356 -6.7346 -5.5385 -5.5370 -4.7795 -4.7754 -4.6192 -4.6191 0.1009 0.1046 0.2785 0.2816 0.7473 0.7516 0.7832 0.7848 2.2020 2.2035 5.8505 5.8521 9.9297 9.9321 11.0444 11.0465 12.2413 12.2417 k = 0.5912 0.1552 0.1310 ( 2765 PWs) bands (ev): -25.1882 -25.1882 -23.4641 -23.4641 -17.8624 -17.8624 -17.8343 -17.8342 -9.0050 -9.0035 -8.7532 -8.7499 -8.6552 -8.6551 -6.7405 -6.7392 -5.5450 -5.5433 -4.7760 -4.7719 -4.6186 -4.6185 0.1057 0.1095 0.2794 0.2825 0.7602 0.7644 0.7888 0.7904 2.2122 2.2137 5.8375 5.8391 9.9580 9.9603 11.0647 11.0667 12.2094 12.2097 k = 0.5948 0.1651 0.1394 ( 2764 PWs) bands (ev): -25.1878 -25.1878 -23.4633 -23.4633 -17.8624 -17.8624 -17.8357 -17.8357 -9.0065 -9.0040 -8.7559 -8.7515 -8.6584 -8.6584 -6.7452 -6.7435 -5.5515 -5.5495 -4.7724 -4.7682 -4.6180 -4.6179 0.1105 0.1144 0.2804 0.2834 0.7730 0.7771 0.7944 0.7960 2.2223 2.2238 5.8246 5.8262 9.9866 9.9887 11.0830 11.0850 12.1785 12.1788 k = 0.5983 0.1751 0.1478 ( 2767 PWs) bands (ev): -25.1875 -25.1875 -23.4625 -23.4625 -17.8623 -17.8623 -17.8372 -17.8372 -9.0081 -9.0047 -8.7588 -8.7532 -8.6617 -8.6617 -6.7497 -6.7476 -5.5578 -5.5557 -4.7687 -4.7645 -4.6174 -4.6173 0.1152 0.1191 0.2814 0.2842 0.7858 0.7897 0.8000 0.8016 2.2323 2.2338 5.8119 5.8135 10.0150 10.0170 11.0992 11.1011 12.1496 12.1499 k = 0.6018 0.1850 0.1561 ( 2768 PWs) bands (ev): -25.1872 -25.1872 -23.4618 -23.4618 -17.8621 -17.8621 -17.8386 -17.8386 -9.0099 -9.0054 -8.7617 -8.7549 -8.6650 -8.6650 -6.7538 -6.7514 -5.5640 -5.5617 -4.7649 -4.7606 -4.6168 -4.6167 0.1199 0.1239 0.2824 0.2851 0.7984 0.8020 0.8058 0.8071 2.2421 2.2437 5.7994 5.8010 10.0432 10.0451 11.1131 11.1151 12.1233 12.1238 k = 0.6053 0.1950 0.1645 ( 2764 PWs) bands (ev): -25.1869 -25.1869 -23.4611 -23.4611 -17.8619 -17.8619 -17.8400 -17.8400 -9.0117 -9.0062 -8.7646 -8.7566 -8.6683 -8.6683 -6.7577 -6.7549 -5.5701 -5.5675 -4.7610 -4.7566 -4.6162 -4.6161 0.1246 0.1286 0.2834 0.2860 0.8103 0.8105 0.8129 0.8151 2.2518 2.2534 5.7871 5.7887 10.0708 10.0725 11.1249 11.1269 12.1003 12.1009 k = 0.6088 0.2049 0.1729 ( 2766 PWs) bands (ev): -25.1866 -25.1866 -23.4604 -23.4604 -17.8617 -17.8616 -17.8414 -17.8414 -9.0137 -9.0072 -8.7676 -8.7584 -8.6716 -8.6715 -6.7613 -6.7581 -5.5759 -5.5732 -4.7569 -4.7525 -4.6157 -4.6156 0.1292 0.1333 0.2844 0.2869 0.8156 0.8172 0.8234 0.8270 2.2613 2.2629 5.7751 5.7766 10.0974 10.0990 11.1347 11.1367 12.0807 12.0815 k = 0.6123 0.2148 0.1813 ( 2763 PWs) bands (ev): -25.1863 -25.1863 -23.4597 -23.4597 -17.8613 -17.8613 -17.8427 -17.8427 -9.0158 -9.0083 -8.7706 -8.7602 -8.6748 -8.6747 -6.7646 -6.7611 -5.5816 -5.5787 -4.7528 -4.7484 -4.6152 -4.6152 0.1339 0.1380 0.2855 0.2879 0.8205 0.8221 0.8352 0.8387 2.2706 2.2722 5.7633 5.7648 10.1226 10.1241 11.1428 11.1448 12.0645 12.0655 k = 0.6158 0.2248 0.1897 ( 2761 PWs) bands (ev): -25.1860 -25.1860 -23.4591 -23.4591 -17.8610 -17.8610 -17.8440 -17.8440 -9.0180 -9.0096 -8.7736 -8.7621 -8.6779 -8.6778 -6.7676 -6.7638 -5.5870 -5.5839 -4.7486 -4.7442 -4.6148 -4.6147 0.1387 0.1428 0.2866 0.2889 0.8250 0.8267 0.8466 0.8500 2.2797 2.2812 5.7519 5.7534 10.1461 10.1474 11.1495 11.1516 12.0516 12.0529 k = 0.6193 0.2347 0.1981 ( 2754 PWs) bands (ev): -25.1857 -25.1857 -23.4585 -23.4585 -17.8605 -17.8605 -17.8452 -17.8452 -9.0203 -9.0110 -8.7766 -8.7640 -8.6808 -8.6808 -6.7704 -6.7664 -5.5922 -5.5889 -4.7443 -4.7399 -4.6144 -4.6144 0.1435 0.1476 0.2878 0.2899 0.8292 0.8309 0.8576 0.8608 2.2885 2.2900 5.7407 5.7422 10.1673 10.1685 11.1555 11.1576 12.0418 12.0434 k = 0.6228 0.2446 0.2065 ( 2756 PWs) bands (ev): -25.1855 -25.1855 -23.4580 -23.4579 -17.8601 -17.8601 -17.8463 -17.8463 -9.0227 -9.0126 -8.7795 -8.7660 -8.6837 -8.6836 -6.7730 -6.7687 -5.5970 -5.5936 -4.7400 -4.7356 -4.6141 -4.6141 0.1484 0.1525 0.2890 0.2910 0.8330 0.8346 0.8681 0.8711 2.2970 2.2985 5.7299 5.7314 10.1860 10.1870 11.1612 11.1633 12.0347 12.0366 k = 0.6263 0.2546 0.2148 ( 2758 PWs) bands (ev): -25.1853 -25.1853 -23.4574 -23.4574 -17.8595 -17.8595 -17.8474 -17.8474 -9.0252 -9.0143 -8.7824 -8.7680 -8.6863 -8.6863 -6.7754 -6.7708 -5.6016 -5.5980 -4.7357 -4.7313 -4.6139 -4.6138 0.1533 0.1574 0.2902 0.2921 0.8363 0.8380 0.8780 0.8809 2.3052 2.3067 5.7195 5.7209 10.2017 10.2026 11.1671 11.1693 12.0301 12.0323 k = 0.6298 0.2645 0.2232 ( 2756 PWs) bands (ev): -25.1851 -25.1851 -23.4570 -23.4570 -17.8590 -17.8590 -17.8484 -17.8484 -9.0276 -9.0161 -8.7852 -8.7700 -8.6888 -8.6887 -6.7776 -6.7728 -5.6058 -5.6022 -4.7313 -4.7269 -4.6137 -4.6136 0.1583 0.1625 0.2915 0.2933 0.8392 0.8409 0.8872 0.8899 2.3131 2.3146 5.7094 5.7108 10.2142 10.2150 11.1735 11.1758 12.0277 12.0301 k = 0.6334 0.2744 0.2316 ( 2752 PWs) bands (ev): -25.1849 -25.1849 -23.4565 -23.4565 -17.8583 -17.8583 -17.8493 -17.8493 -9.0301 -9.0181 -8.7878 -8.7720 -8.6910 -8.6909 -6.7797 -6.7747 -5.6097 -5.6059 -4.7269 -4.7226 -4.6135 -4.6135 0.1635 0.1676 0.2929 0.2945 0.8416 0.8433 0.8958 0.8983 2.3207 2.3222 5.6998 5.7011 10.2234 10.2241 11.1807 11.1830 12.0271 12.0298 k = 0.6369 0.2844 0.2400 ( 2756 PWs) bands (ev): -25.1848 -25.1848 -23.4562 -23.4562 -17.8577 -17.8577 -17.8502 -17.8502 -9.0326 -9.0201 -8.7903 -8.7740 -8.6931 -8.6929 -6.7816 -6.7765 -5.6132 -5.6094 -4.7225 -4.7182 -4.6135 -4.6135 0.1687 0.1728 0.2943 0.2958 0.8435 0.8453 0.9036 0.9060 2.3280 2.3294 5.6905 5.6919 10.2291 10.2297 11.1885 11.1909 12.0282 12.0312 k = 0.6404 0.2943 0.2484 ( 2758 PWs) bands (ev): -25.1847 -25.1847 -23.4558 -23.4558 -17.8570 -17.8570 -17.8509 -17.8509 -9.0351 -9.0223 -8.7927 -8.7760 -8.6948 -8.6947 -6.7834 -6.7782 -5.6163 -5.6125 -4.7181 -4.7139 -4.6135 -4.6135 0.1740 0.1781 0.2957 0.2971 0.8450 0.8467 0.9107 0.9129 2.3349 2.3363 5.6817 5.6830 10.2316 10.2322 11.1966 11.1991 12.0311 12.0344 k = 0.6439 0.3043 0.2568 ( 2758 PWs) bands (ev): -25.1847 -25.1847 -23.4555 -23.4555 -17.8563 -17.8563 -17.8515 -17.8515 -9.0375 -9.0245 -8.7948 -8.7780 -8.6964 -8.6963 -6.7852 -6.7799 -5.6191 -5.6152 -4.7138 -4.7095 -4.6136 -4.6136 0.1793 0.1835 0.2973 0.2984 0.8459 0.8477 0.9169 0.9190 2.3415 2.3428 5.6734 5.6746 10.2311 10.2315 11.2045 11.2070 12.0358 12.0392 Writing output data file KNO3.save init_run : 2.16s CPU 12.12s WALL ( 1 calls) electrons : 405.22s CPU 410.39s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.18s CPU 2.06s WALL ( 1 calls) Called by electrons: c_bands : 405.19s CPU 410.15s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.98s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.61s WALL ( 1 calls) newd : 0.22s CPU 0.44s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.11s WALL ( 302 calls) cegterg : 390.43s CPU 392.90s WALL ( 942 calls) Called by sum_band: Called by *egterg: h_psi : 133.95s CPU 141.40s WALL ( 17568 calls) s_psi : 11.22s CPU 12.33s WALL ( 17568 calls) g_psi : 0.33s CPU 0.48s WALL ( 16324 calls) cdiaghg : 186.01s CPU 182.46s WALL ( 16626 calls) cegterg:over : 30.26s CPU 26.49s WALL ( 16324 calls) cegterg:upda : 3.36s CPU 6.95s WALL ( 16324 calls) cegterg:last : 3.57s CPU 4.41s WALL ( 2172 calls) Called by h_psi: h_psi:vloc : 106.45s CPU 113.89s WALL ( 17568 calls) h_psi:vnl : 27.37s CPU 27.11s WALL ( 17568 calls) add_vuspsi : 6.18s CPU 9.81s WALL ( 17568 calls) General routines calbec : 21.14s CPU 17.19s WALL ( 17568 calls) fft : 0.68s CPU 1.49s WALL ( 19 calls) ffts : 0.03s CPU 0.58s WALL ( 4 calls) fftw : 101.51s CPU 107.72s WALL ( 1034508 calls) interpolate : 0.06s CPU 0.65s WALL ( 4 calls) davcio : 0.02s CPU 0.73s WALL ( 604 calls) Parallel routines fft_scatter : 70.76s CPU 75.58s WALL ( 1034531 calls) PWSCF : 7m22.07s CPU 8m26.02s WALL This run was terminated on: 0:10:55 11Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=