Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:45:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./CaGe2.save/ file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 88 59 17 1997 1088 174 Max 89 60 18 2000 1107 176 Sum 3181 2141 629 71917 39491 6303 bravais-lattice index = 14 lattice parameter (alat) = 19.8610 a.u. unit-cell volume = 938.6476 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 19.861020 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.929133 celldm(5)= 0.929133 celldm(6)= 0.929133 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.929133 0.369747 0.000000 ) a(3) = ( 0.929133 0.178082 0.324036 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -2.512889 -1.486353 ) b(2) = ( 0.000000 2.704554 -1.486353 ) b(3) = ( 0.000000 0.000000 3.086075 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Ca 10.00 40.07800 Ca( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 294 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0106383 -0.0267329 -0.0158123), wk = 0.0034014 k( 3) = ( 0.0212766 -0.0534657 -0.0316245), wk = 0.0034014 k( 4) = ( 0.0319149 -0.0801986 -0.0474368), wk = 0.0034014 k( 5) = ( 0.0425532 -0.1069314 -0.0632491), wk = 0.0034014 k( 6) = ( 0.0531915 -0.1336643 -0.0790613), wk = 0.0034014 k( 7) = ( 0.0638298 -0.1603972 -0.0948736), wk = 0.0034014 k( 8) = ( 0.0744681 -0.1871300 -0.1106859), wk = 0.0034014 k( 9) = ( 0.0851064 -0.2138629 -0.1264981), wk = 0.0034014 k( 10) = ( 0.0957447 -0.2405958 -0.1423104), wk = 0.0034014 k( 11) = ( 0.1063830 -0.2673286 -0.1581227), wk = 0.0034014 k( 12) = ( 0.1170213 -0.2940615 -0.1739350), wk = 0.0034014 k( 13) = ( 0.1276596 -0.3207943 -0.1897472), wk = 0.0034014 k( 14) = ( 0.1382979 -0.3475272 -0.2055595), wk = 0.0034014 k( 15) = ( 0.1489362 -0.3742601 -0.2213718), wk = 0.0034014 k( 16) = ( 0.1595745 -0.4009929 -0.2371840), wk = 0.0034014 k( 17) = ( 0.1702128 -0.4277258 -0.2529963), wk = 0.0034014 k( 18) = ( 0.1808511 -0.4544586 -0.2688086), wk = 0.0034014 k( 19) = ( 0.1914894 -0.4811915 -0.2846208), wk = 0.0034014 k( 20) = ( 0.2021277 -0.5079244 -0.3004331), wk = 0.0034014 k( 21) = ( 0.2127660 -0.5346572 -0.3162454), wk = 0.0034014 k( 22) = ( 0.2234043 -0.5613901 -0.3320577), wk = 0.0034014 k( 23) = ( 0.2340425 -0.5881230 -0.3478699), wk = 0.0034014 k( 24) = ( 0.2446809 -0.6148558 -0.3636822), wk = 0.0034014 k( 25) = ( 0.2553191 -0.6415887 -0.3794945), wk = 0.0034014 k( 26) = ( 0.2659574 -0.6683216 -0.3953067), wk = 0.0034014 k( 27) = ( 0.2765957 -0.6950544 -0.4111190), wk = 0.0034014 k( 28) = ( 0.2872340 -0.7217873 -0.4269313), wk = 0.0034014 k( 29) = ( 0.2978723 -0.7485201 -0.4427435), wk = 0.0034014 k( 30) = ( 0.3085106 -0.7752530 -0.4585558), wk = 0.0034014 k( 31) = ( 0.3191489 -0.8019859 -0.4743681), wk = 0.0034014 k( 32) = ( 0.3297872 -0.8287187 -0.4901803), wk = 0.0034014 k( 33) = ( 0.3404255 -0.8554516 -0.5059926), wk = 0.0034014 k( 34) = ( 0.3510638 -0.8821844 -0.5218049), wk = 0.0034014 k( 35) = ( 0.3617021 -0.9089173 -0.5376172), wk = 0.0034014 k( 36) = ( 0.3723404 -0.9356502 -0.5534294), wk = 0.0034014 k( 37) = ( 0.3829787 -0.9623830 -0.5692417), wk = 0.0034014 k( 38) = ( 0.3936170 -0.9891159 -0.5850540), wk = 0.0034014 k( 39) = ( 0.4042553 -1.0158488 -0.6008662), wk = 0.0034014 k( 40) = ( 0.4148936 -1.0425816 -0.6166785), wk = 0.0034014 k( 41) = ( 0.4255319 -1.0693145 -0.6324908), wk = 0.0034014 k( 42) = ( 0.4361702 -1.0960473 -0.6483030), wk = 0.0034014 k( 43) = ( 0.4468085 -1.1227802 -0.6641153), wk = 0.0034014 k( 44) = ( 0.4574468 -1.1495131 -0.6799276), wk = 0.0034014 k( 45) = ( 0.4680851 -1.1762459 -0.6957399), wk = 0.0034014 k( 46) = ( 0.4787234 -1.2029788 -0.7115521), wk = 0.0034014 k( 47) = ( 0.4893617 -1.2297116 -0.7273644), wk = 0.0034014 k( 48) = ( 0.5000000 -1.2564445 -0.7431767), wk = 0.0034014 k( 49) = ( 0.5000000 -1.2564445 -0.7431767), wk = 0.0034014 k( 50) = ( 0.5000000 -1.2395477 -0.7717431), wk = 0.0034014 k( 51) = ( 0.5000000 -1.2226509 -0.8003096), wk = 0.0034014 k( 52) = ( 0.5000000 -1.2057540 -0.8288760), wk = 0.0034014 k( 53) = ( 0.5000000 -1.1888572 -0.8574425), wk = 0.0034014 k( 54) = ( 0.5000000 -1.1719604 -0.8860089), wk = 0.0034014 k( 55) = ( 0.5000000 -1.1550636 -0.9145754), wk = 0.0034014 k( 56) = ( 0.5000000 -1.1381668 -0.9431418), wk = 0.0034014 k( 57) = ( 0.5000000 -1.1212699 -0.9717083), wk = 0.0034014 k( 58) = ( 0.5000000 -1.1043731 -1.0002747), wk = 0.0034014 k( 59) = ( 0.5000000 -1.0874763 -1.0288412), wk = 0.0034014 k( 60) = ( 0.5000000 -1.0705794 -1.0574077), wk = 0.0034014 k( 61) = ( 0.5000000 -1.0536826 -1.0859741), wk = 0.0034014 k( 62) = ( 0.5000000 -1.0367858 -1.1145406), wk = 0.0034014 k( 63) = ( 0.5000000 -1.0198890 -1.1431070), wk = 0.0034014 k( 64) = ( 0.5000000 -1.0029922 -1.1716735), wk = 0.0034014 k( 65) = ( 0.5000000 -0.9860953 -1.2002399), wk = 0.0034014 k( 66) = ( 0.5000000 -0.9691985 -1.2288064), wk = 0.0034014 k( 67) = ( 0.5000000 -0.9523017 -1.2573728), wk = 0.0034014 k( 68) = ( 0.5000000 -0.9354049 -1.2859393), wk = 0.0034014 k( 69) = ( 0.5000000 -0.9185080 -1.3145057), wk = 0.0034014 k( 70) = ( 0.5000000 -0.9016112 -1.3430722), wk = 0.0034014 k( 71) = ( 0.5000000 -0.8847144 -1.3716386), wk = 0.0034014 k( 72) = ( 0.5000000 -0.8678176 -1.4002051), wk = 0.0034014 k( 73) = ( 0.5000000 -0.8509207 -1.4287716), wk = 0.0034014 k( 74) = ( 0.5000000 -0.8340239 -1.4573380), wk = 0.0034014 k( 75) = ( 0.5000000 -0.8171271 -1.4859045), wk = 0.0034014 k( 76) = ( 0.5000000 -0.8002303 -1.5144709), wk = 0.0034014 k( 77) = ( 0.5000000 -0.7833334 -1.5430374), wk = 0.0034014 k( 78) = ( 0.8250687 -0.7210292 -1.4296692), wk = 0.0034014 k( 79) = ( 0.8188174 -0.7053203 -1.4010855), wk = 0.0034014 k( 80) = ( 0.8125661 -0.6896115 -1.3725018), wk = 0.0034014 k( 81) = ( 0.8063147 -0.6739026 -1.3439181), wk = 0.0034014 k( 82) = ( 0.8000634 -0.6581937 -1.3153344), wk = 0.0034014 k( 83) = ( 0.7938121 -0.6424848 -1.2867507), wk = 0.0034014 k( 84) = ( 0.7875608 -0.6267759 -1.2581669), wk = 0.0034014 k( 85) = ( 0.7813095 -0.6110671 -1.2295832), wk = 0.0034014 k( 86) = ( 0.7750581 -0.5953582 -1.2009995), wk = 0.0034014 k( 87) = ( 0.7688068 -0.5796493 -1.1724158), wk = 0.0034014 k( 88) = ( 0.7625555 -0.5639404 -1.1438321), wk = 0.0034014 k( 89) = ( 0.7563042 -0.5482316 -1.1152484), wk = 0.0034014 k( 90) = ( 0.7500529 -0.5325227 -1.0866646), wk = 0.0034014 k( 91) = ( 0.7438015 -0.5168138 -1.0580809), wk = 0.0034014 k( 92) = ( 0.7375502 -0.5011049 -1.0294972), wk = 0.0034014 k( 93) = ( 0.7312989 -0.4853961 -1.0009135), wk = 0.0034014 k( 94) = ( 0.7250476 -0.4696872 -0.9723298), wk = 0.0034014 k( 95) = ( 0.7187963 -0.4539783 -0.9437460), wk = 0.0034014 k( 96) = ( 0.7125449 -0.4382694 -0.9151623), wk = 0.0034014 k( 97) = ( 0.7062936 -0.4225606 -0.8865786), wk = 0.0034014 k( 98) = ( 0.7000423 -0.4068517 -0.8579949), wk = 0.0034014 k( 99) = ( 0.6937910 -0.3911428 -0.8294112), wk = 0.0034014 k( 100) = ( 0.6875396 -0.3754339 -0.8008274), wk = 0.0034014 k( 101) = ( 0.6812883 -0.3597250 -0.7722437), wk = 0.0034014 k( 102) = ( 0.6750370 -0.3440162 -0.7436600), wk = 0.0034014 k( 103) = ( 0.6687857 -0.3283073 -0.7150763), wk = 0.0034014 k( 104) = ( 0.6625344 -0.3125984 -0.6864926), wk = 0.0034014 k( 105) = ( 0.6562830 -0.2968896 -0.6579089), wk = 0.0034014 k( 106) = ( 0.6500317 -0.2811807 -0.6293251), wk = 0.0034014 k( 107) = ( 0.6437804 -0.2654718 -0.6007414), wk = 0.0034014 k( 108) = ( 0.6375291 -0.2497629 -0.5721577), wk = 0.0034014 k( 109) = ( 0.6312777 -0.2340540 -0.5435740), wk = 0.0034014 k( 110) = ( 0.6250264 -0.2183452 -0.5149903), wk = 0.0034014 k( 111) = ( 0.6187751 -0.2026363 -0.4864066), wk = 0.0034014 k( 112) = ( 0.6125238 -0.1869274 -0.4578229), wk = 0.0034014 k( 113) = ( 0.6062725 -0.1712185 -0.4292391), wk = 0.0034014 k( 114) = ( 0.6000211 -0.1555096 -0.4006554), wk = 0.0034014 k( 115) = ( 0.5937698 -0.1398008 -0.3720717), wk = 0.0034014 k( 116) = ( 0.5875185 -0.1240919 -0.3434880), wk = 0.0034014 k( 117) = ( 0.5812672 -0.1083830 -0.3149043), wk = 0.0034014 k( 118) = ( 0.5750159 -0.0926741 -0.2863206), wk = 0.0034014 k( 119) = ( 0.5687645 -0.0769653 -0.2577368), wk = 0.0034014 k( 120) = ( 0.5625132 -0.0612564 -0.2291531), wk = 0.0034014 k( 121) = ( 0.5562619 -0.0455475 -0.2005694), wk = 0.0034014 k( 122) = ( 0.5500106 -0.0298386 -0.1719857), wk = 0.0034014 k( 123) = ( 0.5437593 -0.0141298 -0.1434020), wk = 0.0034014 k( 124) = ( 0.5375079 0.0015791 -0.1148182), wk = 0.0034014 k( 125) = ( 0.5312566 0.0172880 -0.0862345), wk = 0.0034014 k( 126) = ( 0.5250053 0.0329969 -0.0576508), wk = 0.0034014 k( 127) = ( 0.5187540 0.0487058 -0.0290671), wk = 0.0034014 k( 128) = ( 0.5125026 0.0644146 -0.0004833), wk = 0.0034014 k( 129) = ( 0.5062513 0.0801235 0.0281004), wk = 0.0034014 k( 130) = ( 0.5000000 0.0958324 0.0566841), wk = 0.0034014 k( 131) = ( 0.5000000 0.0958324 0.0566841), wk = 0.0034014 k( 132) = ( 0.4687500 0.0898429 0.0531413), wk = 0.0034014 k( 133) = ( 0.4375000 0.0838533 0.0495986), wk = 0.0034014 k( 134) = ( 0.4062500 0.0778638 0.0460558), wk = 0.0034014 k( 135) = ( 0.3750000 0.0718743 0.0425131), wk = 0.0034014 k( 136) = ( 0.3437500 0.0658848 0.0389703), wk = 0.0034014 k( 137) = ( 0.3125000 0.0598952 0.0354275), wk = 0.0034014 k( 138) = ( 0.2812500 0.0539057 0.0318848), wk = 0.0034014 k( 139) = ( 0.2500000 0.0479162 0.0283420), wk = 0.0034014 k( 140) = ( 0.2187500 0.0419267 0.0247993), wk = 0.0034014 k( 141) = ( 0.1875000 0.0359371 0.0212565), wk = 0.0034014 k( 142) = ( 0.1562500 0.0299476 0.0177138), wk = 0.0034014 k( 143) = ( 0.1250000 0.0239581 0.0141710), wk = 0.0034014 k( 144) = ( 0.0937500 0.0179686 0.0106283), wk = 0.0034014 k( 145) = ( 0.0625000 0.0119790 0.0070855), wk = 0.0034014 k( 146) = ( 0.0312500 0.0059895 0.0035428), wk = 0.0034014 k( 147) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 149) = ( 0.0062494 -0.0157039 -0.0285747), wk = 0.0034014 k( 150) = ( 0.0124987 -0.0314079 -0.0571495), wk = 0.0034014 k( 151) = ( 0.0187481 -0.0471119 -0.0857243), wk = 0.0034014 k( 152) = ( 0.0249975 -0.0628158 -0.1142991), wk = 0.0034014 k( 153) = ( 0.0312468 -0.0785198 -0.1428738), wk = 0.0034014 k( 154) = ( 0.0374962 -0.0942237 -0.1714486), wk = 0.0034014 k( 155) = ( 0.0437456 -0.1099277 -0.2000234), wk = 0.0034014 k( 156) = ( 0.0499949 -0.1256317 -0.2285981), wk = 0.0034014 k( 157) = ( 0.0562443 -0.1413356 -0.2571729), wk = 0.0034014 k( 158) = ( 0.0624936 -0.1570396 -0.2857477), wk = 0.0034014 k( 159) = ( 0.0687430 -0.1727435 -0.3143224), wk = 0.0034014 k( 160) = ( 0.0749924 -0.1884475 -0.3428972), wk = 0.0034014 k( 161) = ( 0.0812417 -0.2041515 -0.3714720), wk = 0.0034014 k( 162) = ( 0.0874911 -0.2198554 -0.4000467), wk = 0.0034014 k( 163) = ( 0.0937405 -0.2355594 -0.4286215), wk = 0.0034014 k( 164) = ( 0.0999898 -0.2512633 -0.4571963), wk = 0.0034014 k( 165) = ( 0.1062392 -0.2669673 -0.4857710), wk = 0.0034014 k( 166) = ( 0.1124886 -0.2826712 -0.5143458), wk = 0.0034014 k( 167) = ( 0.1187379 -0.2983752 -0.5429206), wk = 0.0034014 k( 168) = ( 0.1249873 -0.3140792 -0.5714953), wk = 0.0034014 k( 169) = ( 0.1312366 -0.3297831 -0.6000701), wk = 0.0034014 k( 170) = ( 0.1374860 -0.3454871 -0.6286448), wk = 0.0034014 k( 171) = ( 0.1437354 -0.3611910 -0.6572196), wk = 0.0034014 k( 172) = ( 0.1499847 -0.3768950 -0.6857944), wk = 0.0034014 k( 173) = ( 0.1562341 -0.3925989 -0.7143691), wk = 0.0034014 k( 174) = ( 0.1624835 -0.4083029 -0.7429439), wk = 0.0034014 k( 175) = ( 0.1687328 -0.4240069 -0.7715187), wk = 0.0034014 k( 176) = ( 0.1749822 -0.4397108 -0.8000935), wk = 0.0034014 k( 177) = ( 0.1812315 -0.4554148 -0.8286682), wk = 0.0034014 k( 178) = ( 0.1874809 -0.4711187 -0.8572430), wk = 0.0034014 k( 179) = ( 0.1937303 -0.4868227 -0.8858178), wk = 0.0034014 k( 180) = ( 0.1999796 -0.5025266 -0.9143925), wk = 0.0034014 k( 181) = ( 0.2062290 -0.5182306 -0.9429673), wk = 0.0034014 k( 182) = ( 0.2124784 -0.5339346 -0.9715421), wk = 0.0034014 k( 183) = ( 0.2187277 -0.5496385 -1.0001168), wk = 0.0034014 k( 184) = ( 0.2249771 -0.5653425 -1.0286916), wk = 0.0034014 k( 185) = ( 0.2312265 -0.5810464 -1.0572664), wk = 0.0034014 k( 186) = ( 0.2374758 -0.5967504 -1.0858411), wk = 0.0034014 k( 187) = ( 0.2437252 -0.6124544 -1.1144159), wk = 0.0034014 k( 188) = ( 0.2499745 -0.6281583 -1.1429907), wk = 0.0034014 k( 189) = ( 0.2562239 -0.6438623 -1.1715654), wk = 0.0034014 k( 190) = ( 0.2624733 -0.6595662 -1.2001402), wk = 0.0034014 k( 191) = ( 0.2687226 -0.6752702 -1.2287149), wk = 0.0034014 k( 192) = ( 0.2749720 -0.6909741 -1.2572897), wk = 0.0034014 k( 193) = ( 0.2812214 -0.7066781 -1.2858645), wk = 0.0034014 k( 194) = ( 0.2874707 -0.7223820 -1.3144392), wk = 0.0034014 k( 195) = ( 0.2937201 -0.7380860 -1.3430140), wk = 0.0034014 k( 196) = ( 0.2999695 -0.7537900 -1.3715888), wk = 0.0034014 k( 197) = ( 0.3062188 -0.7694939 -1.4001635), wk = 0.0034014 k( 198) = ( 0.3124682 -0.7851979 -1.4287383), wk = 0.0034014 k( 199) = ( 0.3187176 -0.8009018 -1.4573131), wk = 0.0034014 k( 200) = ( 0.3249669 -0.8166058 -1.4858879), wk = 0.0034014 k( 201) = ( 0.3312163 -0.8323098 -1.5144626), wk = 0.0034014 k( 202) = ( 0.3374656 -0.8480137 -1.5430374), wk = 0.0034014 k( 203) = ( 0.6625344 -0.7521813 -1.4863533), wk = 0.0034014 k( 204) = ( 0.6562830 -0.7195654 -1.4863533), wk = 0.0034014 k( 205) = ( 0.6500317 -0.6869495 -1.4863533), wk = 0.0034014 k( 206) = ( 0.6437804 -0.6543336 -1.4863533), wk = 0.0034014 k( 207) = ( 0.6375291 -0.6217177 -1.4863533), wk = 0.0034014 k( 208) = ( 0.6312777 -0.5891018 -1.4863533), wk = 0.0034014 k( 209) = ( 0.6250264 -0.5564859 -1.4863533), wk = 0.0034014 k( 210) = ( 0.6187751 -0.5238700 -1.4863533), wk = 0.0034014 k( 211) = ( 0.6125238 -0.4912541 -1.4863533), wk = 0.0034014 k( 212) = ( 0.6062725 -0.4586381 -1.4863533), wk = 0.0034014 k( 213) = ( 0.6000211 -0.4260222 -1.4863533), wk = 0.0034014 k( 214) = ( 0.5937698 -0.3934063 -1.4863533), wk = 0.0034014 k( 215) = ( 0.5875185 -0.3607904 -1.4863533), wk = 0.0034014 k( 216) = ( 0.5812672 -0.3281745 -1.4863533), wk = 0.0034014 k( 217) = ( 0.5750159 -0.2955586 -1.4863533), wk = 0.0034014 k( 218) = ( 0.5687645 -0.2629427 -1.4863533), wk = 0.0034014 k( 219) = ( 0.5625132 -0.2303267 -1.4863533), wk = 0.0034014 k( 220) = ( 0.5562619 -0.1977108 -1.4863533), wk = 0.0034014 k( 221) = ( 0.5500106 -0.1650949 -1.4863533), wk = 0.0034014 k( 222) = ( 0.5437593 -0.1324790 -1.4863533), wk = 0.0034014 k( 223) = ( 0.5375079 -0.0998631 -1.4863533), wk = 0.0034014 k( 224) = ( 0.5312566 -0.0672472 -1.4863533), wk = 0.0034014 k( 225) = ( 0.5250053 -0.0346313 -1.4863533), wk = 0.0034014 k( 226) = ( 0.5187540 -0.0020153 -1.4863533), wk = 0.0034014 k( 227) = ( 0.5125026 0.0306006 -1.4863533), wk = 0.0034014 k( 228) = ( 0.5062513 0.0632165 -1.4863533), wk = 0.0034014 k( 229) = ( 0.5000000 0.0958324 -1.4863533), wk = 0.0034014 k( 230) = ( 0.5000000 0.0958324 -1.4863533), wk = 0.0034014 k( 231) = ( 0.5270891 0.1010244 -1.4769060), wk = 0.0034014 k( 232) = ( 0.5541781 0.1062164 -1.4674586), wk = 0.0034014 k( 233) = ( 0.5812672 0.1114084 -1.4580113), wk = 0.0034014 k( 234) = ( 0.6083562 0.1166005 -1.4485639), wk = 0.0034014 k( 235) = ( 0.6354453 0.1217925 -1.4391166), wk = 0.0034014 k( 236) = ( 0.6625344 0.1269845 -1.4296692), wk = 0.0034014 k( 237) = ( 0.6625344 0.1269845 -1.4296692), wk = 0.0034014 k( 238) = ( 0.6589225 0.1262922 -1.3966391), wk = 0.0034014 k( 239) = ( 0.6553106 0.1256000 -1.3636091), wk = 0.0034014 k( 240) = ( 0.6516987 0.1249077 -1.3305790), wk = 0.0034014 k( 241) = ( 0.6480869 0.1242154 -1.2975490), wk = 0.0034014 k( 242) = ( 0.6444750 0.1235232 -1.2645189), wk = 0.0034014 k( 243) = ( 0.6408631 0.1228309 -1.2314888), wk = 0.0034014 k( 244) = ( 0.6372512 0.1221386 -1.1984587), wk = 0.0034014 k( 245) = ( 0.6336394 0.1214463 -1.1654287), wk = 0.0034014 k( 246) = ( 0.6300275 0.1207541 -1.1323986), wk = 0.0034014 k( 247) = ( 0.6264156 0.1200618 -1.0993685), wk = 0.0034014 k( 248) = ( 0.6228037 0.1193695 -1.0663384), wk = 0.0034014 k( 249) = ( 0.6191919 0.1186773 -1.0333083), wk = 0.0034014 k( 250) = ( 0.6155800 0.1179850 -1.0002783), wk = 0.0034014 k( 251) = ( 0.6119681 0.1172927 -0.9672482), wk = 0.0034014 k( 252) = ( 0.6083562 0.1166005 -0.9342182), wk = 0.0034014 k( 253) = ( 0.6047444 0.1159082 -0.9011881), wk = 0.0034014 k( 254) = ( 0.6011325 0.1152159 -0.8681580), wk = 0.0034014 k( 255) = ( 0.5975206 0.1145237 -0.8351279), wk = 0.0034014 k( 256) = ( 0.5939087 0.1138314 -0.8020978), wk = 0.0034014 k( 257) = ( 0.5902969 0.1131391 -0.7690678), wk = 0.0034014 k( 258) = ( 0.5866850 0.1124468 -0.7360377), wk = 0.0034014 k( 259) = ( 0.5830731 0.1117546 -0.7030076), wk = 0.0034014 k( 260) = ( 0.5794612 0.1110623 -0.6699775), wk = 0.0034014 k( 261) = ( 0.5758494 0.1103700 -0.6369475), wk = 0.0034014 k( 262) = ( 0.5722375 0.1096778 -0.6039174), wk = 0.0034014 k( 263) = ( 0.5686256 0.1089855 -0.5708873), wk = 0.0034014 k( 264) = ( 0.5650137 0.1082932 -0.5378573), wk = 0.0034014 k( 265) = ( 0.5614019 0.1076010 -0.5048272), wk = 0.0034014 k( 266) = ( 0.5577900 0.1069087 -0.4717971), wk = 0.0034014 k( 267) = ( 0.5541781 0.1062164 -0.4387670), wk = 0.0034014 k( 268) = ( 0.5505662 0.1055242 -0.4057369), wk = 0.0034014 k( 269) = ( 0.5469544 0.1048319 -0.3727069), wk = 0.0034014 k( 270) = ( 0.5433425 0.1041396 -0.3396768), wk = 0.0034014 k( 271) = ( 0.5397306 0.1034473 -0.3066467), wk = 0.0034014 k( 272) = ( 0.5361187 0.1027551 -0.2736167), wk = 0.0034014 k( 273) = ( 0.5325069 0.1020628 -0.2405866), wk = 0.0034014 k( 274) = ( 0.5288950 0.1013705 -0.2075565), wk = 0.0034014 k( 275) = ( 0.5252831 0.1006783 -0.1745264), wk = 0.0034014 k( 276) = ( 0.5216713 0.0999860 -0.1414964), wk = 0.0034014 k( 277) = ( 0.5180594 0.0992937 -0.1084663), wk = 0.0034014 k( 278) = ( 0.5144475 0.0986015 -0.0754362), wk = 0.0034014 k( 279) = ( 0.5108356 0.0979092 -0.0424061), wk = 0.0034014 k( 280) = ( 0.5072237 0.0972169 -0.0093761), wk = 0.0034014 k( 281) = ( 0.5036119 0.0965247 0.0236540), wk = 0.0034014 k( 282) = ( 0.5000000 0.0958324 0.0566841), wk = 0.0034014 k( 283) = ( 0.5000000 -1.2564445 -0.7431767), wk = 0.0034014 k( 284) = ( 0.5295517 -1.2477325 -0.7380236), wk = 0.0034014 k( 285) = ( 0.5591034 -1.2390204 -0.7328705), wk = 0.0034014 k( 286) = ( 0.5886551 -1.2303084 -0.7277174), wk = 0.0034014 k( 287) = ( 0.6182068 -1.2215964 -0.7225643), wk = 0.0034014 k( 288) = ( 0.6477585 -1.2128844 -0.7174112), wk = 0.0034014 k( 289) = ( 0.6773102 -1.2041723 -0.7122581), wk = 0.0034014 k( 290) = ( 0.7068619 -1.1954603 -0.7071050), wk = 0.0034014 k( 291) = ( 0.7364136 -1.1867482 -0.7019519), wk = 0.0034014 k( 292) = ( 0.7659653 -1.1780362 -0.6967988), wk = 0.0034014 k( 293) = ( 0.7955170 -1.1693242 -0.6916457), wk = 0.0034014 k( 294) = ( 0.8250687 -1.1606121 -0.6864926), wk = 0.0034014 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0106383 -0.0000000 -0.0000000), wk = 0.0034014 k( 3) = ( 0.0212766 -0.0000000 -0.0000000), wk = 0.0034014 k( 4) = ( 0.0319149 -0.0000000 -0.0000000), wk = 0.0034014 k( 5) = ( 0.0425532 -0.0000000 -0.0000000), wk = 0.0034014 k( 6) = ( 0.0531915 -0.0000000 -0.0000000), wk = 0.0034014 k( 7) = ( 0.0638298 -0.0000000 -0.0000000), wk = 0.0034014 k( 8) = ( 0.0744681 -0.0000000 -0.0000000), wk = 0.0034014 k( 9) = ( 0.0851064 -0.0000000 -0.0000000), wk = 0.0034014 k( 10) = ( 0.0957447 -0.0000000 -0.0000000), wk = 0.0034014 k( 11) = ( 0.1063830 -0.0000000 -0.0000000), wk = 0.0034014 k( 12) = ( 0.1170213 -0.0000000 -0.0000000), wk = 0.0034014 k( 13) = ( 0.1276596 -0.0000000 -0.0000000), wk = 0.0034014 k( 14) = ( 0.1382979 -0.0000000 -0.0000000), wk = 0.0034014 k( 15) = ( 0.1489362 -0.0000000 -0.0000000), wk = 0.0034014 k( 16) = ( 0.1595745 -0.0000000 0.0000000), wk = 0.0034014 k( 17) = ( 0.1702128 -0.0000000 -0.0000000), wk = 0.0034014 k( 18) = ( 0.1808511 -0.0000000 -0.0000000), wk = 0.0034014 k( 19) = ( 0.1914894 -0.0000000 -0.0000000), wk = 0.0034014 k( 20) = ( 0.2021277 -0.0000000 -0.0000000), wk = 0.0034014 k( 21) = ( 0.2127660 -0.0000000 -0.0000000), wk = 0.0034014 k( 22) = ( 0.2234043 -0.0000000 -0.0000000), wk = 0.0034014 k( 23) = ( 0.2340425 -0.0000000 -0.0000000), wk = 0.0034014 k( 24) = ( 0.2446809 -0.0000000 -0.0000000), wk = 0.0034014 k( 25) = ( 0.2553191 -0.0000000 -0.0000000), wk = 0.0034014 k( 26) = ( 0.2659574 -0.0000000 -0.0000000), wk = 0.0034014 k( 27) = ( 0.2765957 -0.0000000 -0.0000000), wk = 0.0034014 k( 28) = ( 0.2872340 -0.0000000 -0.0000000), wk = 0.0034014 k( 29) = ( 0.2978723 -0.0000000 -0.0000000), wk = 0.0034014 k( 30) = ( 0.3085106 -0.0000000 -0.0000000), wk = 0.0034014 k( 31) = ( 0.3191489 -0.0000000 0.0000000), wk = 0.0034014 k( 32) = ( 0.3297872 -0.0000000 -0.0000000), wk = 0.0034014 k( 33) = ( 0.3404255 -0.0000000 -0.0000000), wk = 0.0034014 k( 34) = ( 0.3510638 -0.0000000 -0.0000000), wk = 0.0034014 k( 35) = ( 0.3617021 -0.0000000 -0.0000000), wk = 0.0034014 k( 36) = ( 0.3723404 -0.0000000 -0.0000000), wk = 0.0034014 k( 37) = ( 0.3829787 -0.0000000 -0.0000000), wk = 0.0034014 k( 38) = ( 0.3936170 -0.0000000 -0.0000000), wk = 0.0034014 k( 39) = ( 0.4042553 -0.0000000 -0.0000000), wk = 0.0034014 k( 40) = ( 0.4148936 -0.0000000 -0.0000000), wk = 0.0034014 k( 41) = ( 0.4255319 -0.0000000 -0.0000000), wk = 0.0034014 k( 42) = ( 0.4361702 -0.0000000 -0.0000000), wk = 0.0034014 k( 43) = ( 0.4468085 -0.0000000 -0.0000000), wk = 0.0034014 k( 44) = ( 0.4574468 -0.0000000 -0.0000000), wk = 0.0034014 k( 45) = ( 0.4680851 -0.0000000 -0.0000000), wk = 0.0034014 k( 46) = ( 0.4787234 -0.0000000 -0.0000000), wk = 0.0034014 k( 47) = ( 0.4893617 -0.0000000 -0.0000000), wk = 0.0034014 k( 48) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0034014 k( 49) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0034014 k( 50) = ( 0.5000000 0.0062475 -0.0062476), wk = 0.0034014 k( 51) = ( 0.5000000 0.0124951 -0.0124951), wk = 0.0034014 k( 52) = ( 0.5000000 0.0187426 -0.0187426), wk = 0.0034014 k( 53) = ( 0.5000000 0.0249902 -0.0249902), wk = 0.0034014 k( 54) = ( 0.5000000 0.0312377 -0.0312377), wk = 0.0034014 k( 55) = ( 0.5000000 0.0374853 -0.0374853), wk = 0.0034014 k( 56) = ( 0.5000000 0.0437328 -0.0437328), wk = 0.0034014 k( 57) = ( 0.5000000 0.0499804 -0.0499804), wk = 0.0034014 k( 58) = ( 0.5000000 0.0562279 -0.0562279), wk = 0.0034014 k( 59) = ( 0.5000000 0.0624755 -0.0624755), wk = 0.0034014 k( 60) = ( 0.5000000 0.0687230 -0.0687230), wk = 0.0034014 k( 61) = ( 0.5000000 0.0749705 -0.0749706), wk = 0.0034014 k( 62) = ( 0.5000000 0.0812181 -0.0812181), wk = 0.0034014 k( 63) = ( 0.5000000 0.0874656 -0.0874656), wk = 0.0034014 k( 64) = ( 0.5000000 0.0937132 -0.0937132), wk = 0.0034014 k( 65) = ( 0.5000000 0.0999607 -0.0999607), wk = 0.0034014 k( 66) = ( 0.5000000 0.1062083 -0.1062083), wk = 0.0034014 k( 67) = ( 0.5000000 0.1124558 -0.1124558), wk = 0.0034014 k( 68) = ( 0.5000000 0.1187034 -0.1187034), wk = 0.0034014 k( 69) = ( 0.5000000 0.1249509 -0.1249509), wk = 0.0034014 k( 70) = ( 0.5000000 0.1311985 -0.1311985), wk = 0.0034014 k( 71) = ( 0.5000000 0.1374460 -0.1374460), wk = 0.0034014 k( 72) = ( 0.5000000 0.1436936 -0.1436936), wk = 0.0034014 k( 73) = ( 0.5000000 0.1499411 -0.1499411), wk = 0.0034014 k( 74) = ( 0.5000000 0.1561886 -0.1561887), wk = 0.0034014 k( 75) = ( 0.5000000 0.1624362 -0.1624362), wk = 0.0034014 k( 76) = ( 0.5000000 0.1686837 -0.1686837), wk = 0.0034014 k( 77) = ( 0.5000000 0.1749313 -0.1749313), wk = 0.0034014 k( 78) = ( 0.8250687 0.5000000 0.1749313), wk = 0.0034014 k( 79) = ( 0.8188174 0.5000000 0.1811826), wk = 0.0034014 k( 80) = ( 0.8125661 0.5000000 0.1874339), wk = 0.0034014 k( 81) = ( 0.8063147 0.5000000 0.1936852), wk = 0.0034014 k( 82) = ( 0.8000634 0.5000000 0.1999366), wk = 0.0034014 k( 83) = ( 0.7938121 0.5000000 0.2061879), wk = 0.0034014 k( 84) = ( 0.7875608 0.5000000 0.2124392), wk = 0.0034014 k( 85) = ( 0.7813095 0.5000000 0.2186905), wk = 0.0034014 k( 86) = ( 0.7750581 0.5000000 0.2249419), wk = 0.0034014 k( 87) = ( 0.7688068 0.5000000 0.2311932), wk = 0.0034014 k( 88) = ( 0.7625555 0.5000000 0.2374445), wk = 0.0034014 k( 89) = ( 0.7563042 0.5000000 0.2436958), wk = 0.0034014 k( 90) = ( 0.7500529 0.5000000 0.2499471), wk = 0.0034014 k( 91) = ( 0.7438015 0.5000000 0.2561985), wk = 0.0034014 k( 92) = ( 0.7375502 0.5000000 0.2624498), wk = 0.0034014 k( 93) = ( 0.7312989 0.5000000 0.2687011), wk = 0.0034014 k( 94) = ( 0.7250476 0.5000000 0.2749524), wk = 0.0034014 k( 95) = ( 0.7187963 0.5000000 0.2812037), wk = 0.0034014 k( 96) = ( 0.7125449 0.5000000 0.2874551), wk = 0.0034014 k( 97) = ( 0.7062936 0.5000000 0.2937064), wk = 0.0034014 k( 98) = ( 0.7000423 0.5000000 0.2999577), wk = 0.0034014 k( 99) = ( 0.6937910 0.5000000 0.3062090), wk = 0.0034014 k( 100) = ( 0.6875396 0.5000000 0.3124604), wk = 0.0034014 k( 101) = ( 0.6812883 0.5000000 0.3187117), wk = 0.0034014 k( 102) = ( 0.6750370 0.5000000 0.3249630), wk = 0.0034014 k( 103) = ( 0.6687857 0.5000000 0.3312143), wk = 0.0034014 k( 104) = ( 0.6625344 0.5000000 0.3374656), wk = 0.0034014 k( 105) = ( 0.6562830 0.5000000 0.3437170), wk = 0.0034014 k( 106) = ( 0.6500317 0.5000000 0.3499683), wk = 0.0034014 k( 107) = ( 0.6437804 0.5000000 0.3562196), wk = 0.0034014 k( 108) = ( 0.6375291 0.5000000 0.3624709), wk = 0.0034014 k( 109) = ( 0.6312777 0.5000000 0.3687222), wk = 0.0034014 k( 110) = ( 0.6250264 0.5000000 0.3749736), wk = 0.0034014 k( 111) = ( 0.6187751 0.5000000 0.3812249), wk = 0.0034014 k( 112) = ( 0.6125238 0.5000000 0.3874762), wk = 0.0034014 k( 113) = ( 0.6062725 0.5000000 0.3937275), wk = 0.0034014 k( 114) = ( 0.6000211 0.5000000 0.3999789), wk = 0.0034014 k( 115) = ( 0.5937698 0.5000000 0.4062302), wk = 0.0034014 k( 116) = ( 0.5875185 0.5000000 0.4124815), wk = 0.0034014 k( 117) = ( 0.5812672 0.5000000 0.4187328), wk = 0.0034014 k( 118) = ( 0.5750159 0.5000000 0.4249841), wk = 0.0034014 k( 119) = ( 0.5687645 0.5000000 0.4312355), wk = 0.0034014 k( 120) = ( 0.5625132 0.5000000 0.4374868), wk = 0.0034014 k( 121) = ( 0.5562619 0.5000000 0.4437381), wk = 0.0034014 k( 122) = ( 0.5500106 0.5000000 0.4499894), wk = 0.0034014 k( 123) = ( 0.5437593 0.5000000 0.4562407), wk = 0.0034014 k( 124) = ( 0.5375079 0.5000000 0.4624921), wk = 0.0034014 k( 125) = ( 0.5312566 0.5000000 0.4687434), wk = 0.0034014 k( 126) = ( 0.5250053 0.5000000 0.4749947), wk = 0.0034014 k( 127) = ( 0.5187540 0.5000000 0.4812460), wk = 0.0034014 k( 128) = ( 0.5125026 0.5000000 0.4874974), wk = 0.0034014 k( 129) = ( 0.5062513 0.5000000 0.4937487), wk = 0.0034014 k( 130) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 k( 131) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 k( 132) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0034014 k( 133) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0034014 k( 134) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0034014 k( 135) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0034014 k( 136) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0034014 k( 137) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0034014 k( 138) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0034014 k( 139) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034014 k( 140) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0034014 k( 141) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0034014 k( 142) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0034014 k( 143) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0034014 k( 144) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0034014 k( 145) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0034014 k( 146) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0034014 k( 147) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 149) = ( 0.0062494 -0.0000000 -0.0062494), wk = 0.0034014 k( 150) = ( 0.0124987 -0.0000000 -0.0124987), wk = 0.0034014 k( 151) = ( 0.0187481 -0.0000000 -0.0187481), wk = 0.0034014 k( 152) = ( 0.0249975 -0.0000000 -0.0249975), wk = 0.0034014 k( 153) = ( 0.0312468 -0.0000000 -0.0312468), wk = 0.0034014 k( 154) = ( 0.0374962 -0.0000000 -0.0374962), wk = 0.0034014 k( 155) = ( 0.0437456 -0.0000000 -0.0437456), wk = 0.0034014 k( 156) = ( 0.0499949 -0.0000000 -0.0499949), wk = 0.0034014 k( 157) = ( 0.0562443 -0.0000000 -0.0562443), wk = 0.0034014 k( 158) = ( 0.0624936 -0.0000000 -0.0624936), wk = 0.0034014 k( 159) = ( 0.0687430 -0.0000000 -0.0687430), wk = 0.0034014 k( 160) = ( 0.0749924 -0.0000000 -0.0749924), wk = 0.0034014 k( 161) = ( 0.0812417 -0.0000000 -0.0812417), wk = 0.0034014 k( 162) = ( 0.0874911 -0.0000000 -0.0874911), wk = 0.0034014 k( 163) = ( 0.0937405 -0.0000000 -0.0937405), wk = 0.0034014 k( 164) = ( 0.0999898 -0.0000000 -0.0999898), wk = 0.0034014 k( 165) = ( 0.1062392 -0.0000000 -0.1062392), wk = 0.0034014 k( 166) = ( 0.1124886 -0.0000000 -0.1124886), wk = 0.0034014 k( 167) = ( 0.1187379 -0.0000000 -0.1187379), wk = 0.0034014 k( 168) = ( 0.1249873 -0.0000000 -0.1249873), wk = 0.0034014 k( 169) = ( 0.1312366 -0.0000000 -0.1312366), wk = 0.0034014 k( 170) = ( 0.1374860 -0.0000000 -0.1374860), wk = 0.0034014 k( 171) = ( 0.1437354 -0.0000000 -0.1437354), wk = 0.0034014 k( 172) = ( 0.1499847 -0.0000000 -0.1499847), wk = 0.0034014 k( 173) = ( 0.1562341 -0.0000000 -0.1562341), wk = 0.0034014 k( 174) = ( 0.1624835 -0.0000000 -0.1624835), wk = 0.0034014 k( 175) = ( 0.1687328 -0.0000000 -0.1687328), wk = 0.0034014 k( 176) = ( 0.1749822 -0.0000000 -0.1749822), wk = 0.0034014 k( 177) = ( 0.1812315 -0.0000000 -0.1812316), wk = 0.0034014 k( 178) = ( 0.1874809 -0.0000000 -0.1874809), wk = 0.0034014 k( 179) = ( 0.1937303 -0.0000000 -0.1937303), wk = 0.0034014 k( 180) = ( 0.1999796 -0.0000000 -0.1999796), wk = 0.0034014 k( 181) = ( 0.2062290 -0.0000000 -0.2062290), wk = 0.0034014 k( 182) = ( 0.2124784 -0.0000000 -0.2124784), wk = 0.0034014 k( 183) = ( 0.2187277 -0.0000000 -0.2187277), wk = 0.0034014 k( 184) = ( 0.2249771 -0.0000000 -0.2249771), wk = 0.0034014 k( 185) = ( 0.2312265 -0.0000000 -0.2312265), wk = 0.0034014 k( 186) = ( 0.2374758 -0.0000000 -0.2374758), wk = 0.0034014 k( 187) = ( 0.2437252 -0.0000000 -0.2437252), wk = 0.0034014 k( 188) = ( 0.2499745 -0.0000000 -0.2499746), wk = 0.0034014 k( 189) = ( 0.2562239 -0.0000000 -0.2562239), wk = 0.0034014 k( 190) = ( 0.2624733 -0.0000000 -0.2624733), wk = 0.0034014 k( 191) = ( 0.2687226 -0.0000000 -0.2687226), wk = 0.0034014 k( 192) = ( 0.2749720 -0.0000000 -0.2749720), wk = 0.0034014 k( 193) = ( 0.2812214 -0.0000000 -0.2812214), wk = 0.0034014 k( 194) = ( 0.2874707 -0.0000000 -0.2874707), wk = 0.0034014 k( 195) = ( 0.2937201 0.0000000 -0.2937201), wk = 0.0034014 k( 196) = ( 0.2999695 -0.0000000 -0.2999695), wk = 0.0034014 k( 197) = ( 0.3062188 -0.0000000 -0.3062188), wk = 0.0034014 k( 198) = ( 0.3124682 -0.0000000 -0.3124682), wk = 0.0034014 k( 199) = ( 0.3187176 -0.0000000 -0.3187176), wk = 0.0034014 k( 200) = ( 0.3249669 -0.0000000 -0.3249669), wk = 0.0034014 k( 201) = ( 0.3312163 -0.0000000 -0.3312163), wk = 0.0034014 k( 202) = ( 0.3374656 -0.0000000 -0.3374656), wk = 0.0034014 k( 203) = ( 0.6625344 0.3374656 -0.0000000), wk = 0.0034014 k( 204) = ( 0.6562830 0.3437170 -0.0000000), wk = 0.0034014 k( 205) = ( 0.6500317 0.3499683 -0.0000000), wk = 0.0034014 k( 206) = ( 0.6437804 0.3562196 -0.0000000), wk = 0.0034014 k( 207) = ( 0.6375291 0.3624709 -0.0000000), wk = 0.0034014 k( 208) = ( 0.6312777 0.3687222 -0.0000000), wk = 0.0034014 k( 209) = ( 0.6250264 0.3749736 -0.0000000), wk = 0.0034014 k( 210) = ( 0.6187751 0.3812249 -0.0000000), wk = 0.0034014 k( 211) = ( 0.6125238 0.3874762 -0.0000000), wk = 0.0034014 k( 212) = ( 0.6062725 0.3937275 -0.0000000), wk = 0.0034014 k( 213) = ( 0.6000211 0.3999789 -0.0000000), wk = 0.0034014 k( 214) = ( 0.5937698 0.4062302 -0.0000000), wk = 0.0034014 k( 215) = ( 0.5875185 0.4124815 -0.0000000), wk = 0.0034014 k( 216) = ( 0.5812672 0.4187328 -0.0000000), wk = 0.0034014 k( 217) = ( 0.5750159 0.4249841 -0.0000000), wk = 0.0034014 k( 218) = ( 0.5687645 0.4312355 -0.0000000), wk = 0.0034014 k( 219) = ( 0.5625132 0.4374868 -0.0000000), wk = 0.0034014 k( 220) = ( 0.5562619 0.4437381 -0.0000000), wk = 0.0034014 k( 221) = ( 0.5500106 0.4499894 -0.0000000), wk = 0.0034014 k( 222) = ( 0.5437593 0.4562407 -0.0000000), wk = 0.0034014 k( 223) = ( 0.5375079 0.4624921 -0.0000000), wk = 0.0034014 k( 224) = ( 0.5312566 0.4687434 -0.0000000), wk = 0.0034014 k( 225) = ( 0.5250053 0.4749947 -0.0000000), wk = 0.0034014 k( 226) = ( 0.5187540 0.4812460 -0.0000000), wk = 0.0034014 k( 227) = ( 0.5125026 0.4874974 -0.0000000), wk = 0.0034014 k( 228) = ( 0.5062513 0.4937487 -0.0000000), wk = 0.0034014 k( 229) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0034014 k( 230) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0034014 k( 231) = ( 0.5270891 0.5270891 0.0291552), wk = 0.0034014 k( 232) = ( 0.5541781 0.5541781 0.0583104), wk = 0.0034014 k( 233) = ( 0.5812672 0.5812672 0.0874656), wk = 0.0034014 k( 234) = ( 0.6083562 0.6083562 0.1166209), wk = 0.0034014 k( 235) = ( 0.6354453 0.6354453 0.1457761), wk = 0.0034014 k( 236) = ( 0.6625344 0.6625344 0.1749313), wk = 0.0034014 k( 237) = ( 0.6625344 0.6625344 0.1749313), wk = 0.0034014 k( 238) = ( 0.6589225 0.6589225 0.1821550), wk = 0.0034014 k( 239) = ( 0.6553106 0.6553106 0.1893788), wk = 0.0034014 k( 240) = ( 0.6516987 0.6516987 0.1966025), wk = 0.0034014 k( 241) = ( 0.6480869 0.6480869 0.2038263), wk = 0.0034014 k( 242) = ( 0.6444750 0.6444750 0.2110500), wk = 0.0034014 k( 243) = ( 0.6408631 0.6408631 0.2182738), wk = 0.0034014 k( 244) = ( 0.6372512 0.6372512 0.2254975), wk = 0.0034014 k( 245) = ( 0.6336394 0.6336394 0.2327213), wk = 0.0034014 k( 246) = ( 0.6300275 0.6300275 0.2399450), wk = 0.0034014 k( 247) = ( 0.6264156 0.6264156 0.2471688), wk = 0.0034014 k( 248) = ( 0.6228037 0.6228037 0.2543925), wk = 0.0034014 k( 249) = ( 0.6191919 0.6191919 0.2616163), wk = 0.0034014 k( 250) = ( 0.6155800 0.6155800 0.2688400), wk = 0.0034014 k( 251) = ( 0.6119681 0.6119681 0.2760638), wk = 0.0034014 k( 252) = ( 0.6083562 0.6083562 0.2832875), wk = 0.0034014 k( 253) = ( 0.6047444 0.6047444 0.2905113), wk = 0.0034014 k( 254) = ( 0.6011325 0.6011325 0.2977350), wk = 0.0034014 k( 255) = ( 0.5975206 0.5975206 0.3049588), wk = 0.0034014 k( 256) = ( 0.5939087 0.5939087 0.3121825), wk = 0.0034014 k( 257) = ( 0.5902969 0.5902969 0.3194063), wk = 0.0034014 k( 258) = ( 0.5866850 0.5866850 0.3266300), wk = 0.0034014 k( 259) = ( 0.5830731 0.5830731 0.3338538), wk = 0.0034014 k( 260) = ( 0.5794612 0.5794612 0.3410775), wk = 0.0034014 k( 261) = ( 0.5758494 0.5758494 0.3483013), wk = 0.0034014 k( 262) = ( 0.5722375 0.5722375 0.3555250), wk = 0.0034014 k( 263) = ( 0.5686256 0.5686256 0.3627488), wk = 0.0034014 k( 264) = ( 0.5650137 0.5650137 0.3699725), wk = 0.0034014 k( 265) = ( 0.5614019 0.5614019 0.3771963), wk = 0.0034014 k( 266) = ( 0.5577900 0.5577900 0.3844200), wk = 0.0034014 k( 267) = ( 0.5541781 0.5541781 0.3916438), wk = 0.0034014 k( 268) = ( 0.5505662 0.5505662 0.3988675), wk = 0.0034014 k( 269) = ( 0.5469544 0.5469544 0.4060913), wk = 0.0034014 k( 270) = ( 0.5433425 0.5433425 0.4133150), wk = 0.0034014 k( 271) = ( 0.5397306 0.5397306 0.4205388), wk = 0.0034014 k( 272) = ( 0.5361187 0.5361187 0.4277625), wk = 0.0034014 k( 273) = ( 0.5325069 0.5325069 0.4349863), wk = 0.0034014 k( 274) = ( 0.5288950 0.5288950 0.4422100), wk = 0.0034014 k( 275) = ( 0.5252831 0.5252831 0.4494338), wk = 0.0034014 k( 276) = ( 0.5216713 0.5216713 0.4566575), wk = 0.0034014 k( 277) = ( 0.5180594 0.5180594 0.4638813), wk = 0.0034014 k( 278) = ( 0.5144475 0.5144475 0.4711050), wk = 0.0034014 k( 279) = ( 0.5108356 0.5108356 0.4783288), wk = 0.0034014 k( 280) = ( 0.5072237 0.5072237 0.4855525), wk = 0.0034014 k( 281) = ( 0.5036119 0.5036119 0.4927763), wk = 0.0034014 k( 282) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034014 k( 283) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0034014 k( 284) = ( 0.5295517 0.0306787 0.0306787), wk = 0.0034014 k( 285) = ( 0.5591034 0.0613574 0.0613574), wk = 0.0034014 k( 286) = ( 0.5886551 0.0920361 0.0920361), wk = 0.0034014 k( 287) = ( 0.6182068 0.1227148 0.1227148), wk = 0.0034014 k( 288) = ( 0.6477585 0.1533935 0.1533935), wk = 0.0034014 k( 289) = ( 0.6773102 0.1840722 0.1840722), wk = 0.0034014 k( 290) = ( 0.7068619 0.2147509 0.2147509), wk = 0.0034014 k( 291) = ( 0.7364136 0.2454296 0.2454296), wk = 0.0034014 k( 292) = ( 0.7659653 0.2761082 0.2761082), wk = 0.0034014 k( 293) = ( 0.7955170 0.3067869 0.3067869), wk = 0.0034014 k( 294) = ( 0.8250687 0.3374656 0.3374656), wk = 0.0034014 Dense grid: 71917 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 39491 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 276, 26) NL pseudopotentials 0.13 Mb ( 138, 62) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.02 Mb ( 1998) G-vector shells 0.01 Mb ( 1636) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.44 Mb ( 276, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 62, 2, 26) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./CaGe2.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.9 secs Computing kpt #: 2 total cpu time spent up to now is 5.1 secs Computing kpt #: 3 total cpu time spent up to now is 6.3 secs Computing kpt #: 4 total cpu time spent up to now is 7.5 secs Computing kpt #: 5 total cpu time spent up to now is 8.7 secs Computing kpt #: 6 total cpu time spent up to now is 10.2 secs Computing kpt #: 7 total cpu time spent up to now is 11.4 secs Computing kpt #: 8 total cpu time spent up to now is 13.0 secs Computing kpt #: 9 total cpu time spent up to now is 14.5 secs Computing kpt #: 10 total cpu time spent up to now is 16.0 secs Computing kpt #: 11 total cpu time spent up to now is 17.8 secs Computing kpt #: 12 total cpu time spent up to now is 19.4 secs Computing kpt #: 13 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 21.7 secs Computing kpt #: 14 total cpu time spent up to now is 23.1 secs Computing kpt #: 15 total cpu time spent up to now is 24.3 secs Computing kpt #: 16 total cpu time spent up to now is 25.4 secs Computing kpt #: 17 total cpu time spent up to now is 26.5 secs Computing kpt #: 18 total cpu time spent up to now is 27.6 secs Computing kpt #: 19 total cpu time spent up to now is 28.7 secs Computing kpt #: 20 total cpu time spent up to now is 29.7 secs Computing kpt #: 21 total cpu time spent up to now is 30.7 secs Computing kpt #: 22 total cpu time spent up to now is 31.8 secs Computing kpt #: 23 total cpu time spent up to now is 32.8 secs Computing kpt #: 24 total cpu time spent up to now is 33.9 secs Computing kpt #: 25 total cpu time spent up to now is 34.9 secs Computing kpt #: 26 total cpu time spent up to now is 35.9 secs Computing kpt #: 27 total cpu time spent up to now is 37.0 secs Computing kpt #: 28 total cpu time spent up to now is 38.0 secs Computing kpt #: 29 total cpu time spent up to now is 39.1 secs Computing kpt #: 30 total cpu time spent up to now is 40.1 secs Computing kpt #: 31 total cpu time spent up to now is 41.1 secs Computing kpt #: 32 total cpu time spent up to now is 42.3 secs Computing kpt #: 33 total cpu time spent up to now is 43.3 secs Computing kpt #: 34 total cpu time spent up to now is 44.4 secs Computing kpt #: 35 total cpu time spent up to now is 45.4 secs Computing kpt #: 36 total cpu time spent up to now is 46.5 secs Computing kpt #: 37 total cpu time spent up to now is 47.5 secs Computing kpt #: 38 total cpu time spent up to now is 48.6 secs Computing kpt #: 39 total cpu time spent up to now is 49.6 secs Computing kpt #: 40 total cpu time spent up to now is 50.6 secs Computing kpt #: 41 total cpu time spent up to now is 51.7 secs Computing kpt #: 42 total cpu time spent up to now is 52.7 secs Computing kpt #: 43 total cpu time spent up to now is 53.9 secs Computing kpt #: 44 total cpu time spent up to now is 55.0 secs Computing kpt #: 45 total cpu time spent up to now is 56.1 secs Computing kpt #: 46 total cpu time spent up to now is 57.2 secs Computing kpt #: 47 total cpu time spent up to now is 58.3 secs Computing kpt #: 48 total cpu time spent up to now is 59.5 secs Computing kpt #: 49 total cpu time spent up to now is 60.6 secs Computing kpt #: 50 total cpu time spent up to now is 61.7 secs Computing kpt #: 51 total cpu time spent up to now is 62.8 secs Computing kpt #: 52 total cpu time spent up to now is 63.9 secs Computing kpt #: 53 total cpu time spent up to now is 65.0 secs Computing kpt #: 54 total cpu time spent up to now is 66.1 secs Computing kpt #: 55 total cpu time spent up to now is 67.2 secs Computing kpt #: 56 total cpu time spent up to now is 68.4 secs Computing kpt #: 57 total cpu time spent up to now is 69.5 secs Computing kpt #: 58 total cpu time spent up to now is 70.6 secs Computing kpt #: 59 total cpu time spent up to now is 71.6 secs Computing kpt #: 60 total cpu time spent up to now is 72.8 secs Computing kpt #: 61 total cpu time spent up to now is 73.8 secs Computing kpt #: 62 total cpu time spent up to now is 74.9 secs Computing kpt #: 63 total cpu time spent up to now is 76.1 secs Computing kpt #: 64 total cpu time spent up to now is 77.2 secs Computing kpt #: 65 total cpu time spent up to now is 78.4 secs Computing kpt #: 66 total cpu time spent up to now is 79.6 secs Computing kpt #: 67 total cpu time spent up to now is 80.9 secs Computing kpt #: 68 total cpu time spent up to now is 82.2 secs Computing kpt #: 69 total cpu time spent up to now is 83.6 secs Computing kpt #: 70 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 85.8 secs Computing kpt #: 71 total cpu time spent up to now is 87.4 secs Computing kpt #: 72 total cpu time spent up to now is 88.8 secs Computing kpt #: 73 total cpu time spent up to now is 90.1 secs Computing kpt #: 74 total cpu time spent up to now is 91.4 secs Computing kpt #: 75 total cpu time spent up to now is 92.6 secs Computing kpt #: 76 total cpu time spent up to now is 93.9 secs Computing kpt #: 77 total cpu time spent up to now is 95.1 secs Computing kpt #: 78 total cpu time spent up to now is 96.2 secs Computing kpt #: 79 total cpu time spent up to now is 97.4 secs Computing kpt #: 80 total cpu time spent up to now is 98.6 secs Computing kpt #: 81 total cpu time spent up to now is 99.7 secs Computing kpt #: 82 total cpu time spent up to now is 100.8 secs Computing kpt #: 83 total cpu time spent up to now is 101.9 secs Computing kpt #: 84 total cpu time spent up to now is 103.1 secs Computing kpt #: 85 total cpu time spent up to now is 104.2 secs Computing kpt #: 86 total cpu time spent up to now is 105.3 secs Computing kpt #: 87 total cpu time spent up to now is 106.5 secs Computing kpt #: 88 total cpu time spent up to now is 107.6 secs Computing kpt #: 89 total cpu time spent up to now is 108.7 secs Computing kpt #: 90 total cpu time spent up to now is 109.9 secs Computing kpt #: 91 total cpu time spent up to now is 111.0 secs Computing kpt #: 92 total cpu time spent up to now is 112.3 secs Computing kpt #: 93 total cpu time spent up to now is 113.6 secs Computing kpt #: 94 total cpu time spent up to now is 115.0 secs Computing kpt #: 95 total cpu time spent up to now is 116.6 secs Computing kpt #: 96 total cpu time spent up to now is 118.6 secs Computing kpt #: 97 total cpu time spent up to now is 119.9 secs Computing kpt #: 98 total cpu time spent up to now is 121.2 secs Computing kpt #: 99 total cpu time spent up to now is 122.5 secs Computing kpt #: 100 total cpu time spent up to now is 123.9 secs Computing kpt #: 101 total cpu time spent up to now is 125.2 secs Computing kpt #: 102 total cpu time spent up to now is 126.5 secs Computing kpt #: 103 total cpu time spent up to now is 127.6 secs Computing kpt #: 104 total cpu time spent up to now is 128.7 secs Computing kpt #: 105 total cpu time spent up to now is 129.8 secs Computing kpt #: 106 total cpu time spent up to now is 130.9 secs Computing kpt #: 107 total cpu time spent up to now is 132.0 secs Computing kpt #: 108 total cpu time spent up to now is 133.0 secs Computing kpt #: 109 total cpu time spent up to now is 134.1 secs Computing kpt #: 110 total cpu time spent up to now is 135.2 secs Computing kpt #: 111 total cpu time spent up to now is 136.3 secs Computing kpt #: 112 total cpu time spent up to now is 137.3 secs Computing kpt #: 113 total cpu time spent up to now is 138.4 secs Computing kpt #: 114 total cpu time spent up to now is 139.4 secs Computing kpt #: 115 total cpu time spent up to now is 140.5 secs Computing kpt #: 116 total cpu time spent up to now is 141.7 secs Computing kpt #: 117 total cpu time spent up to now is 143.0 secs Computing kpt #: 118 total cpu time spent up to now is 144.7 secs Computing kpt #: 119 total cpu time spent up to now is 146.4 secs Computing kpt #: 120 total cpu time spent up to now is 147.8 secs Computing kpt #: 121 total cpu time spent up to now is 149.0 secs Computing kpt #: 122 total cpu time spent up to now is 150.2 secs Computing kpt #: 123 total cpu time spent up to now is 151.4 secs Computing kpt #: 124 total cpu time spent up to now is 152.5 secs Computing kpt #: 125 total cpu time spent up to now is 153.7 secs Computing kpt #: 126 total cpu time spent up to now is 154.9 secs Computing kpt #: 127 total cpu time spent up to now is 156.1 secs Computing kpt #: 128 total cpu time spent up to now is 157.2 secs Computing kpt #: 129 total cpu time spent up to now is 158.4 secs Computing kpt #: 130 total cpu time spent up to now is 159.5 secs Computing kpt #: 131 total cpu time spent up to now is 160.6 secs Computing kpt #: 132 total cpu time spent up to now is 161.7 secs Computing kpt #: 133 total cpu time spent up to now is 162.8 secs Computing kpt #: 134 total cpu time spent up to now is 164.0 secs Computing kpt #: 135 total cpu time spent up to now is 165.1 secs Computing kpt #: 136 total cpu time spent up to now is 166.3 secs Computing kpt #: 137 total cpu time spent up to now is 167.5 secs Computing kpt #: 138 total cpu time spent up to now is 168.6 secs Computing kpt #: 139 total cpu time spent up to now is 169.8 secs Computing kpt #: 140 total cpu time spent up to now is 171.0 secs Computing kpt #: 141 total cpu time spent up to now is 172.2 secs Computing kpt #: 142 total cpu time spent up to now is 173.4 secs Computing kpt #: 143 total cpu time spent up to now is 174.8 secs Computing kpt #: 144 total cpu time spent up to now is 175.9 secs Computing kpt #: 145 total cpu time spent up to now is 177.1 secs Computing kpt #: 146 total cpu time spent up to now is 178.3 secs Computing kpt #: 147 total cpu time spent up to now is 179.5 secs Computing kpt #: 148 total cpu time spent up to now is 180.7 secs Computing kpt #: 149 total cpu time spent up to now is 181.9 secs Computing kpt #: 150 total cpu time spent up to now is 183.1 secs Computing kpt #: 151 total cpu time spent up to now is 184.5 secs Computing kpt #: 152 total cpu time spent up to now is 185.7 secs Computing kpt #: 153 total cpu time spent up to now is 186.9 secs Computing kpt #: 154 total cpu time spent up to now is 188.1 secs Computing kpt #: 155 total cpu time spent up to now is 189.6 secs Computing kpt #: 156 total cpu time spent up to now is 190.7 secs Computing kpt #: 157 total cpu time spent up to now is 192.2 secs Computing kpt #: 158 total cpu time spent up to now is 193.9 secs Computing kpt #: 159 total cpu time spent up to now is 195.3 secs Computing kpt #: 160 total cpu time spent up to now is 197.2 secs Computing kpt #: 161 total cpu time spent up to now is 198.6 secs Computing kpt #: 162 total cpu time spent up to now is 199.9 secs Computing kpt #: 163 total cpu time spent up to now is 201.2 secs Computing kpt #: 164 total cpu time spent up to now is 202.4 secs Computing kpt #: 165 total cpu time spent up to now is 203.5 secs Computing kpt #: 166 total cpu time spent up to now is 204.7 secs Computing kpt #: 167 total cpu time spent up to now is 205.8 secs Computing kpt #: 168 total cpu time spent up to now is 206.9 secs Computing kpt #: 169 total cpu time spent up to now is 208.0 secs Computing kpt #: 170 total cpu time spent up to now is 209.0 secs Computing kpt #: 171 total cpu time spent up to now is 210.1 secs Computing kpt #: 172 total cpu time spent up to now is 211.3 secs Computing kpt #: 173 total cpu time spent up to now is 212.3 secs Computing kpt #: 174 total cpu time spent up to now is 213.4 secs Computing kpt #: 175 total cpu time spent up to now is 214.5 secs Computing kpt #: 176 total cpu time spent up to now is 215.6 secs Computing kpt #: 177 total cpu time spent up to now is 216.6 secs Computing kpt #: 178 total cpu time spent up to now is 217.7 secs Computing kpt #: 179 total cpu time spent up to now is 218.8 secs Computing kpt #: 180 total cpu time spent up to now is 219.9 secs Computing kpt #: 181 total cpu time spent up to now is 220.9 secs Computing kpt #: 182 total cpu time spent up to now is 222.0 secs Computing kpt #: 183 total cpu time spent up to now is 223.0 secs Computing kpt #: 184 total cpu time spent up to now is 224.1 secs Computing kpt #: 185 total cpu time spent up to now is 225.2 secs Computing kpt #: 186 total cpu time spent up to now is 226.3 secs Computing kpt #: 187 total cpu time spent up to now is 227.5 secs Computing kpt #: 188 total cpu time spent up to now is 228.6 secs Computing kpt #: 189 total cpu time spent up to now is 229.8 secs Computing kpt #: 190 total cpu time spent up to now is 231.0 secs Computing kpt #: 191 total cpu time spent up to now is 232.2 secs Computing kpt #: 192 total cpu time spent up to now is 233.4 secs Computing kpt #: 193 total cpu time spent up to now is 234.8 secs Computing kpt #: 194 total cpu time spent up to now is 236.1 secs Computing kpt #: 195 total cpu time spent up to now is 237.5 secs Computing kpt #: 196 total cpu time spent up to now is 238.7 secs Computing kpt #: 197 total cpu time spent up to now is 240.1 secs Computing kpt #: 198 total cpu time spent up to now is 241.7 secs Computing kpt #: 199 total cpu time spent up to now is 242.9 secs Computing kpt #: 200 total cpu time spent up to now is 244.1 secs Computing kpt #: 201 total cpu time spent up to now is 245.3 secs Computing kpt #: 202 total cpu time spent up to now is 246.5 secs Computing kpt #: 203 total cpu time spent up to now is 247.7 secs Computing kpt #: 204 total cpu time spent up to now is 248.9 secs Computing kpt #: 205 total cpu time spent up to now is 250.1 secs Computing kpt #: 206 total cpu time spent up to now is 251.2 secs Computing kpt #: 207 total cpu time spent up to now is 252.4 secs Computing kpt #: 208 total cpu time spent up to now is 253.5 secs Computing kpt #: 209 total cpu time spent up to now is 254.7 secs Computing kpt #: 210 total cpu time spent up to now is 255.8 secs Computing kpt #: 211 total cpu time spent up to now is 256.9 secs Computing kpt #: 212 total cpu time spent up to now is 258.1 secs Computing kpt #: 213 total cpu time spent up to now is 259.2 secs Computing kpt #: 214 total cpu time spent up to now is 260.3 secs Computing kpt #: 215 total cpu time spent up to now is 261.4 secs Computing kpt #: 216 total cpu time spent up to now is 262.4 secs Computing kpt #: 217 total cpu time spent up to now is 263.5 secs Computing kpt #: 218 total cpu time spent up to now is 264.6 secs Computing kpt #: 219 total cpu time spent up to now is 265.8 secs Computing kpt #: 220 total cpu time spent up to now is 266.9 secs Computing kpt #: 221 total cpu time spent up to now is 268.0 secs Computing kpt #: 222 total cpu time spent up to now is 269.1 secs Computing kpt #: 223 total cpu time spent up to now is 270.2 secs Computing kpt #: 224 total cpu time spent up to now is 271.4 secs Computing kpt #: 225 total cpu time spent up to now is 272.5 secs Computing kpt #: 226 total cpu time spent up to now is 273.6 secs Computing kpt #: 227 total cpu time spent up to now is 274.7 secs Computing kpt #: 228 total cpu time spent up to now is 275.7 secs Computing kpt #: 229 total cpu time spent up to now is 276.6 secs Computing kpt #: 230 total cpu time spent up to now is 277.6 secs Computing kpt #: 231 total cpu time spent up to now is 278.9 secs Computing kpt #: 232 total cpu time spent up to now is 280.2 secs Computing kpt #: 233 total cpu time spent up to now is 281.4 secs Computing kpt #: 234 total cpu time spent up to now is 282.6 secs Computing kpt #: 235 total cpu time spent up to now is 283.8 secs Computing kpt #: 236 total cpu time spent up to now is 284.9 secs Computing kpt #: 237 total cpu time spent up to now is 286.1 secs Computing kpt #: 238 total cpu time spent up to now is 287.2 secs Computing kpt #: 239 total cpu time spent up to now is 288.4 secs Computing kpt #: 240 total cpu time spent up to now is 289.5 secs Computing kpt #: 241 total cpu time spent up to now is 290.7 secs Computing kpt #: 242 total cpu time spent up to now is 291.9 secs Computing kpt #: 243 total cpu time spent up to now is 293.1 secs Computing kpt #: 244 total cpu time spent up to now is 294.2 secs Computing kpt #: 245 total cpu time spent up to now is 295.4 secs Computing kpt #: 246 total cpu time spent up to now is 296.7 secs Computing kpt #: 247 total cpu time spent up to now is 297.8 secs Computing kpt #: 248 total cpu time spent up to now is 299.1 secs Computing kpt #: 249 total cpu time spent up to now is 300.4 secs Computing kpt #: 250 total cpu time spent up to now is 301.7 secs Computing kpt #: 251 total cpu time spent up to now is 303.0 secs Computing kpt #: 252 total cpu time spent up to now is 304.2 secs Computing kpt #: 253 total cpu time spent up to now is 305.5 secs Computing kpt #: 254 total cpu time spent up to now is 306.8 secs Computing kpt #: 255 total cpu time spent up to now is 308.1 secs Computing kpt #: 256 total cpu time spent up to now is 309.3 secs Computing kpt #: 257 total cpu time spent up to now is 310.6 secs Computing kpt #: 258 total cpu time spent up to now is 311.8 secs Computing kpt #: 259 total cpu time spent up to now is 313.1 secs Computing kpt #: 260 total cpu time spent up to now is 314.4 secs Computing kpt #: 261 total cpu time spent up to now is 315.7 secs Computing kpt #: 262 total cpu time spent up to now is 316.7 secs Computing kpt #: 263 total cpu time spent up to now is 317.8 secs Computing kpt #: 264 total cpu time spent up to now is 318.9 secs Computing kpt #: 265 total cpu time spent up to now is 320.0 secs Computing kpt #: 266 total cpu time spent up to now is 321.2 secs Computing kpt #: 267 total cpu time spent up to now is 322.3 secs Computing kpt #: 268 total cpu time spent up to now is 323.5 secs Computing kpt #: 269 total cpu time spent up to now is 324.7 secs Computing kpt #: 270 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 326.9 secs Computing kpt #: 271 total cpu time spent up to now is 328.6 secs Computing kpt #: 272 total cpu time spent up to now is 330.0 secs Computing kpt #: 273 total cpu time spent up to now is 331.2 secs Computing kpt #: 274 total cpu time spent up to now is 332.5 secs Computing kpt #: 275 total cpu time spent up to now is 333.7 secs Computing kpt #: 276 total cpu time spent up to now is 334.9 secs Computing kpt #: 277 total cpu time spent up to now is 336.0 secs Computing kpt #: 278 total cpu time spent up to now is 337.2 secs Computing kpt #: 279 total cpu time spent up to now is 338.3 secs Computing kpt #: 280 total cpu time spent up to now is 339.5 secs Computing kpt #: 281 total cpu time spent up to now is 340.7 secs Computing kpt #: 282 total cpu time spent up to now is 341.8 secs Computing kpt #: 283 total cpu time spent up to now is 342.9 secs Computing kpt #: 284 total cpu time spent up to now is 344.0 secs Computing kpt #: 285 total cpu time spent up to now is 345.1 secs Computing kpt #: 286 total cpu time spent up to now is 346.1 secs Computing kpt #: 287 total cpu time spent up to now is 347.2 secs Computing kpt #: 288 total cpu time spent up to now is 348.2 secs Computing kpt #: 289 total cpu time spent up to now is 349.4 secs Computing kpt #: 290 total cpu time spent up to now is 350.5 secs Computing kpt #: 291 total cpu time spent up to now is 351.6 secs Computing kpt #: 292 total cpu time spent up to now is 352.8 secs Computing kpt #: 293 total cpu time spent up to now is 353.9 secs Computing kpt #: 294 total cpu time spent up to now is 355.1 secs ethr = 5.56E-08, avg # of iterations = 35.6 total cpu time spent up to now is 355.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4859 PWs) bands (ev): -40.8498 -40.8498 -22.0376 -22.0376 -21.6769 -21.6769 -21.6122 -21.6122 -7.5938 -7.5938 -4.0330 -4.0330 -0.8050 -0.8050 1.6558 1.6558 2.7420 2.7420 3.7650 3.7650 3.9112 3.9112 3.9653 3.9653 3.9938 3.9938 k = 0.0106-0.0267-0.0158 ( 4869 PWs) bands (ev): -40.8498 -40.8498 -22.0377 -22.0377 -21.6770 -21.6770 -21.6122 -21.6122 -7.5927 -7.5927 -4.0325 -4.0325 -0.8032 -0.8032 1.6567 1.6567 2.7388 2.7388 3.7597 3.7597 3.9084 3.9084 3.9648 3.9648 3.9895 3.9895 k = 0.0213-0.0535-0.0316 ( 4884 PWs) bands (ev): -40.8498 -40.8498 -22.0378 -22.0378 -21.6770 -21.6770 -21.6125 -21.6125 -7.5891 -7.5891 -4.0311 -4.0311 -0.7981 -0.7981 1.6595 1.6595 2.7290 2.7290 3.7435 3.7435 3.8988 3.8988 3.9616 3.9616 3.9803 3.9803 k = 0.0319-0.0802-0.0474 ( 4893 PWs) bands (ev): -40.8498 -40.8498 -22.0379 -22.0379 -21.6772 -21.6772 -21.6128 -21.6128 -7.5832 -7.5832 -4.0286 -4.0286 -0.7896 -0.7896 1.6641 1.6641 2.7121 2.7121 3.7161 3.7161 3.8807 3.8807 3.9506 3.9506 3.9766 3.9766 k = 0.0426-0.1069-0.0632 ( 4896 PWs) bands (ev): -40.8497 -40.8497 -22.0381 -22.0381 -21.6773 -21.6773 -21.6132 -21.6132 -7.5750 -7.5750 -4.0252 -4.0252 -0.7777 -0.7777 1.6706 1.6706 2.6875 2.6875 3.6777 3.6777 3.8537 3.8537 3.9343 3.9343 3.9801 3.9801 k = 0.0532-0.1337-0.0791 ( 4902 PWs) bands (ev): -40.8497 -40.8497 -22.0383 -22.0383 -21.6775 -21.6775 -21.6138 -21.6138 -7.5644 -7.5644 -4.0209 -4.0209 -0.7624 -0.7624 1.6788 1.6788 2.6541 2.6541 3.6304 3.6304 3.8202 3.8202 3.9165 3.9165 3.9876 3.9877 k = 0.0638-0.1604-0.0949 ( 4900 PWs) bands (ev): -40.8496 -40.8496 -22.0386 -22.0386 -21.6778 -21.6778 -21.6145 -21.6145 -7.5514 -7.5514 -4.0158 -4.0158 -0.7438 -0.7438 1.6887 1.6887 2.6109 2.6109 3.5775 3.5775 3.7826 3.7826 3.8971 3.8971 3.9984 3.9984 k = 0.0745-0.1871-0.1107 ( 4900 PWs) bands (ev): -40.8495 -40.8495 -22.0389 -22.0389 -21.6781 -21.6781 -21.6152 -21.6152 -7.5362 -7.5362 -4.0098 -4.0098 -0.7218 -0.7218 1.7002 1.7002 2.5568 2.5568 3.5229 3.5229 3.7421 3.7421 3.8757 3.8757 4.0119 4.0119 k = 0.0851-0.2139-0.1265 ( 4906 PWs) bands (ev): -40.8494 -40.8494 -22.0393 -22.0393 -21.6784 -21.6784 -21.6161 -21.6161 -7.5185 -7.5185 -4.0031 -4.0031 -0.6964 -0.6964 1.7132 1.7132 2.4915 2.4915 3.4702 3.4702 3.6991 3.6991 3.8520 3.8520 4.0281 4.0281 k = 0.0957-0.2406-0.1423 ( 4913 PWs) bands (ev): -40.8493 -40.8493 -22.0397 -22.0397 -21.6788 -21.6788 -21.6171 -21.6171 -7.4986 -7.4986 -3.9957 -3.9957 -0.6678 -0.6678 1.7275 1.7275 2.4149 2.4149 3.4220 3.4220 3.6539 3.6539 3.8262 3.8262 4.0467 4.0467 k = 0.1064-0.2673-0.1581 ( 4919 PWs) bands (ev): -40.8491 -40.8491 -22.0402 -22.0402 -21.6792 -21.6792 -21.6182 -21.6182 -7.4764 -7.4764 -3.9877 -3.9877 -0.6360 -0.6360 1.7428 1.7428 2.3279 2.3279 3.3795 3.3795 3.6067 3.6067 3.7982 3.7982 4.0677 4.0678 k = 0.1170-0.2941-0.1739 ( 4919 PWs) bands (ev): -40.8490 -40.8490 -22.0407 -22.0407 -21.6797 -21.6797 -21.6193 -21.6193 -7.4519 -7.4519 -3.9792 -3.9792 -0.6009 -0.6009 1.7586 1.7586 2.2322 2.2322 3.3430 3.3430 3.5579 3.5579 3.7682 3.7682 4.0910 4.0911 k = 0.1277-0.3208-0.1897 ( 4922 PWs) bands (ev): -40.8488 -40.8488 -22.0413 -22.0413 -21.6802 -21.6802 -21.6205 -21.6205 -7.4251 -7.4251 -3.9704 -3.9704 -0.5626 -0.5626 1.7740 1.7740 2.1302 2.1302 3.3123 3.3123 3.5077 3.5077 3.7364 3.7364 4.1165 4.1179 k = 0.1383-0.3475-0.2056 ( 4921 PWs) bands (ev): -40.8486 -40.8486 -22.0419 -22.0419 -21.6807 -21.6807 -21.6218 -21.6218 -7.3961 -7.3961 -3.9613 -3.9613 -0.5212 -0.5212 1.7861 1.7861 2.0263 2.0263 3.2865 3.2865 3.4566 3.4566 3.7031 3.7031 4.1113 4.1113 k = 0.1489-0.3743-0.2214 ( 4919 PWs) bands (ev): -40.8484 -40.8484 -22.0425 -22.0425 -21.6813 -21.6813 -21.6231 -21.6231 -7.3649 -7.3649 -3.9521 -3.9521 -0.4767 -0.4767 1.7837 1.7837 1.9331 1.9331 3.2648 3.2648 3.4048 3.4048 3.6684 3.6684 4.0865 4.0865 k = 0.1596-0.4010-0.2372 ( 4925 PWs) bands (ev): -40.8482 -40.8482 -22.0432 -22.0432 -21.6819 -21.6819 -21.6246 -21.6246 -7.3314 -7.3314 -3.9430 -3.9430 -0.4293 -0.4293 1.7303 1.7303 1.8883 1.8883 3.2464 3.2464 3.3530 3.3530 3.6325 3.6325 4.0565 4.0565 k = 0.1702-0.4277-0.2530 ( 4929 PWs) bands (ev): -40.8480 -40.8480 -22.0439 -22.0439 -21.6826 -21.6826 -21.6260 -21.6260 -7.2958 -7.2958 -3.9341 -3.9341 -0.3788 -0.3788 1.6294 1.6294 1.8894 1.8894 3.2300 3.2300 3.3020 3.3020 3.5958 3.5958 4.0212 4.0212 k = 0.1809-0.4545-0.2688 ( 4935 PWs) bands (ev): -40.8478 -40.8478 -22.0446 -22.0446 -21.6833 -21.6833 -21.6275 -21.6275 -7.2580 -7.2580 -3.9257 -3.9257 -0.3255 -0.3255 1.5151 1.5151 1.9032 1.9032 3.2120 3.2120 3.2549 3.2549 3.5583 3.5583 3.9805 3.9806 k = 0.1915-0.4812-0.2846 ( 4938 PWs) bands (ev): -40.8476 -40.8476 -22.0454 -22.0454 -21.6841 -21.6841 -21.6290 -21.6290 -7.2181 -7.2181 -3.9179 -3.9179 -0.2693 -0.2693 1.3976 1.3976 1.9199 1.9199 3.1804 3.1804 3.2238 3.2238 3.5206 3.5206 3.9349 3.9349 k = 0.2021-0.5079-0.3004 ( 4940 PWs) bands (ev): -40.8474 -40.8474 -22.0462 -22.0462 -21.6848 -21.6848 -21.6305 -21.6305 -7.1762 -7.1762 -3.9109 -3.9109 -0.2105 -0.2105 1.2801 1.2801 1.9368 1.9368 3.1341 3.1341 3.2094 3.2094 3.4828 3.4828 3.8849 3.8849 k = 0.2128-0.5347-0.3162 ( 4938 PWs) bands (ev): -40.8471 -40.8471 -22.0470 -22.0470 -21.6856 -21.6856 -21.6320 -21.6320 -7.1322 -7.1322 -3.9050 -3.9050 -0.1491 -0.1491 1.1641 1.1641 1.9524 1.9524 3.0846 3.0846 3.2002 3.2002 3.4455 3.4455 3.8316 3.8316 k = 0.2234-0.5614-0.3321 ( 4936 PWs) bands (ev): -40.8469 -40.8469 -22.0479 -22.0479 -21.6865 -21.6865 -21.6335 -21.6335 -7.0862 -7.0862 -3.9005 -3.9005 -0.0851 -0.0851 1.0506 1.0506 1.9658 1.9658 3.0349 3.0349 3.1928 3.1928 3.4090 3.4091 3.7764 3.7764 k = 0.2340-0.5881-0.3479 ( 4940 PWs) bands (ev): -40.8467 -40.8467 -22.0487 -22.0487 -21.6873 -21.6873 -21.6349 -21.6349 -7.0383 -7.0383 -3.8976 -3.8976 -0.0189 -0.0189 0.9406 0.9406 1.9760 1.9760 2.9859 2.9859 3.1860 3.1860 3.3744 3.3744 3.7206 3.7206 k = 0.2447-0.6149-0.3637 ( 4941 PWs) bands (ev): -40.8464 -40.8464 -22.0496 -22.0496 -21.6882 -21.6882 -21.6364 -21.6364 -6.9885 -6.9885 -3.8965 -3.8965 0.0493 0.0493 0.8347 0.8347 1.9823 1.9823 2.9379 2.9379 3.1783 3.1783 3.3430 3.3430 3.6656 3.6656 k = 0.2553-0.6416-0.3795 ( 4946 PWs) bands (ev): -40.8462 -40.8462 -22.0505 -22.0505 -21.6892 -21.6892 -21.6378 -21.6378 -6.9370 -6.9370 -3.8976 -3.8976 0.1193 0.1193 0.7337 0.7337 1.9836 1.9836 2.8910 2.8910 3.1679 3.1679 3.3168 3.3168 3.6126 3.6126 k = 0.2660-0.6683-0.3953 ( 4935 PWs) bands (ev): -40.8459 -40.8459 -22.0514 -22.0514 -21.6901 -21.6901 -21.6392 -21.6392 -6.8836 -6.8836 -3.9012 -3.9012 0.1903 0.1903 0.6389 0.6389 1.9794 1.9794 2.8455 2.8455 3.1525 3.1525 3.2984 3.2984 3.5629 3.5629 k = 0.2766-0.6951-0.4111 ( 4940 PWs) bands (ev): -40.8457 -40.8457 -22.0523 -22.0523 -21.6910 -21.6910 -21.6406 -21.6406 -6.8286 -6.8286 -3.9074 -3.9074 0.2602 0.2602 0.5525 0.5525 1.9688 1.9688 2.8014 2.8014 3.1307 3.1307 3.2892 3.2892 3.5175 3.5175 k = 0.2872-0.7218-0.4269 ( 4950 PWs) bands (ev): -40.8455 -40.8455 -22.0532 -22.0532 -21.6920 -21.6920 -21.6419 -21.6419 -6.7721 -6.7721 -3.9166 -3.9166 0.3204 0.3204 0.4834 0.4834 1.9514 1.9514 2.7588 2.7588 3.1034 3.1034 3.2884 3.2884 3.4773 3.4773 k = 0.2979-0.7485-0.4427 ( 4945 PWs) bands (ev): -40.8452 -40.8452 -22.0541 -22.0541 -21.6930 -21.6930 -21.6431 -21.6431 -6.7141 -6.7141 -3.9289 -3.9289 0.3297 0.3297 0.4731 0.4731 1.9272 1.9272 2.7179 2.7179 3.0722 3.0722 3.2937 3.2937 3.4434 3.4434 k = 0.3085-0.7753-0.4586 ( 4948 PWs) bands (ev): -40.8450 -40.8450 -22.0550 -22.0550 -21.6940 -21.6940 -21.6443 -21.6443 -6.6548 -6.6548 -3.9446 -3.9446 0.2795 0.2795 0.5301 0.5301 1.8962 1.8962 2.6787 2.6787 3.0390 3.0390 3.3016 3.3016 3.4177 3.4177 k = 0.3191-0.8020-0.4744 ( 4944 PWs) bands (ev): -40.8448 -40.8448 -22.0559 -22.0559 -21.6949 -21.6949 -21.6455 -21.6455 -6.5943 -6.5943 -3.9637 -3.9637 0.2197 0.2197 0.6046 0.6046 1.8590 1.8590 2.6413 2.6413 3.0046 3.0046 3.3071 3.3071 3.4039 3.4039 k = 0.3298-0.8287-0.4902 ( 4944 PWs) bands (ev): -40.8446 -40.8446 -22.0567 -22.0567 -21.6959 -21.6959 -21.6465 -21.6465 -6.5328 -6.5328 -3.9864 -3.9864 0.1630 0.1630 0.6836 0.6836 1.8163 1.8163 2.6057 2.6057 2.9698 2.9698 3.3050 3.3050 3.4059 3.4059 k = 0.3404-0.8555-0.5060 ( 4948 PWs) bands (ev): -40.8444 -40.8444 -22.0576 -22.0576 -21.6968 -21.6968 -21.6476 -21.6476 -6.4704 -6.4704 -4.0126 -4.0126 0.1120 0.1120 0.7643 0.7643 1.7691 1.7691 2.5720 2.5720 2.9350 2.9350 3.2959 3.2959 3.4219 3.4219 k = 0.3511-0.8822-0.5218 ( 4950 PWs) bands (ev): -40.8442 -40.8442 -22.0584 -22.0584 -21.6977 -21.6977 -21.6485 -21.6485 -6.4074 -6.4074 -4.0422 -4.0422 0.0673 0.0673 0.8455 0.8455 1.7187 1.7187 2.5403 2.5403 2.9004 2.9004 3.2842 3.2842 3.4461 3.4461 k = 0.3617-0.9089-0.5376 ( 4952 PWs) bands (ev): -40.8440 -40.8440 -22.0591 -22.0591 -21.6986 -21.6986 -21.6494 -21.6494 -6.3441 -6.3441 -4.0751 -4.0751 0.0292 0.0292 0.9260 0.9260 1.6664 1.6664 2.5106 2.5106 2.8660 2.8660 3.2726 3.2726 3.4747 3.4747 k = 0.3723-0.9357-0.5534 ( 4952 PWs) bands (ev): -40.8438 -40.8438 -22.0599 -22.0599 -21.6994 -21.6994 -21.6502 -21.6502 -6.2807 -6.2807 -4.1110 -4.1110 -0.0025 -0.0025 1.0047 1.0047 1.6140 1.6140 2.4829 2.4829 2.8320 2.8320 3.2619 3.2619 3.5053 3.5053 k = 0.3830-0.9624-0.5692 ( 4956 PWs) bands (ev): -40.8436 -40.8436 -22.0606 -22.0606 -21.7002 -21.7002 -21.6510 -21.6510 -6.2176 -6.2176 -4.1496 -4.1496 -0.0279 -0.0279 1.0796 1.0796 1.5641 1.5641 2.4572 2.4572 2.7983 2.7983 3.2525 3.2525 3.5364 3.5364 k = 0.3936-0.9891-0.5851 ( 4963 PWs) bands (ev): -40.8435 -40.8435 -22.0612 -22.0612 -21.7010 -21.7010 -21.6516 -21.6516 -6.1552 -6.1552 -4.1902 -4.1902 -0.0474 -0.0474 1.1470 1.1470 1.5209 1.5209 2.4337 2.4337 2.7650 2.7650 3.2443 3.2443 3.5666 3.5666 k = 0.4043-1.0158-0.6009 ( 4965 PWs) bands (ev): -40.8433 -40.8433 -22.0618 -22.0618 -21.7017 -21.7017 -21.6523 -21.6523 -6.0942 -6.0942 -4.2322 -4.2322 -0.0616 -0.0616 1.1993 1.1993 1.4920 1.4920 2.4124 2.4124 2.7321 2.7321 3.2373 3.2373 3.5951 3.5951 k = 0.4149-1.0426-0.6167 ( 4963 PWs) bands (ev): -40.8432 -40.8432 -22.0624 -22.0624 -21.7023 -21.7023 -21.6528 -21.6528 -6.0351 -6.0351 -4.2749 -4.2749 -0.0711 -0.0711 1.2250 1.2250 1.4896 1.4896 2.3932 2.3932 2.6996 2.6996 3.2313 3.2313 3.6209 3.6209 k = 0.4255-1.0693-0.6325 ( 4965 PWs) bands (ev): -40.8431 -40.8431 -22.0629 -22.0629 -21.7029 -21.7029 -21.6533 -21.6533 -5.9786 -5.9786 -4.3174 -4.3174 -0.0764 -0.0764 1.2200 1.2200 1.5176 1.5176 2.3763 2.3763 2.6677 2.6677 3.2262 3.2262 3.6432 3.6432 k = 0.4362-1.0960-0.6483 ( 4963 PWs) bands (ev): -40.8430 -40.8430 -22.0633 -22.0633 -21.7034 -21.7034 -21.6537 -21.6537 -5.9258 -5.9258 -4.3585 -4.3585 -0.0785 -0.0785 1.1962 1.1962 1.5641 1.5641 2.3616 2.3616 2.6366 2.6366 3.2219 3.2219 3.6618 3.6618 k = 0.4468-1.1228-0.6641 ( 4961 PWs) bands (ev): -40.8429 -40.8429 -22.0636 -22.0636 -21.7038 -21.7038 -21.6540 -21.6540 -5.8777 -5.8777 -4.3971 -4.3971 -0.0782 -0.0782 1.1663 1.1663 1.6161 1.6161 2.3491 2.3491 2.6070 2.6070 3.2184 3.2184 3.6765 3.6765 k = 0.4574-1.1495-0.6799 ( 4961 PWs) bands (ev): -40.8428 -40.8428 -22.0640 -22.0640 -21.7042 -21.7042 -21.6543 -21.6543 -5.8356 -5.8356 -4.4316 -4.4316 -0.0763 -0.0763 1.1369 1.1369 1.6663 1.6663 2.3388 2.3388 2.5796 2.5796 3.2156 3.2156 3.6874 3.6874 k = 0.4681-1.1762-0.6957 ( 4959 PWs) bands (ev): -40.8428 -40.8428 -22.0642 -22.0642 -21.7045 -21.7045 -21.6545 -21.6545 -5.8008 -5.8008 -4.4607 -4.4607 -0.0737 -0.0737 1.1116 1.1116 1.7101 1.7101 2.3309 2.3309 2.5556 2.5556 3.2134 3.2134 3.6951 3.6951 k = 0.4787-1.2030-0.7116 ( 4966 PWs) bands (ev): -40.8427 -40.8427 -22.0644 -22.0644 -21.7047 -21.7047 -21.6547 -21.6547 -5.7746 -5.7746 -4.4828 -4.4828 -0.0712 -0.0712 1.0923 1.0923 1.7442 1.7442 2.3252 2.3252 2.5367 2.5367 3.2119 3.2119 3.7000 3.7000 k = 0.4894-1.2297-0.7274 ( 4952 PWs) bands (ev): -40.8427 -40.8427 -22.0644 -22.0644 -21.7048 -21.7048 -21.6548 -21.6548 -5.7584 -5.7584 -4.4967 -4.4967 -0.0694 -0.0694 1.0803 1.0803 1.7660 1.7660 2.3218 2.3218 2.5244 2.5244 3.2111 3.2111 3.7027 3.7027 k = 0.5000-1.2564-0.7432 ( 4952 PWs) bands (ev): -40.8427 -40.8427 -22.0645 -22.0645 -21.7048 -21.7048 -21.6548 -21.6548 -5.7528 -5.7528 -4.5014 -4.5014 -0.0688 -0.0688 1.0762 1.0762 1.7735 1.7735 2.3206 2.3206 2.5201 2.5201 3.2108 3.2108 3.7036 3.7036 k = 0.5000-1.2564-0.7432 ( 4952 PWs) bands (ev): -40.8427 -40.8427 -22.0645 -22.0645 -21.7048 -21.7048 -21.6548 -21.6548 -5.7528 -5.7528 -4.5014 -4.5014 -0.0688 -0.0688 1.0762 1.0762 1.7735 1.7735 2.3206 2.3206 2.5201 2.5201 3.2108 3.2108 3.7036 3.7036 k = 0.5000-1.2395-0.7717 ( 4952 PWs) bands (ev): -40.8427 -40.8427 -22.0645 -22.0645 -21.7048 -21.7048 -21.6549 -21.6549 -5.7517 -5.7517 -4.5017 -4.5017 -0.0679 -0.0679 1.0768 1.0768 1.7753 1.7753 2.3045 2.3045 2.5264 2.5264 3.2114 3.2114 3.7042 3.7042 k = 0.5000-1.2227-0.8003 ( 4956 PWs) bands (ev): -40.8427 -40.8427 -22.0645 -22.0645 -21.7048 -21.7048 -21.6550 -21.6550 -5.7483 -5.7483 -4.5025 -4.5025 -0.0653 -0.0653 1.0786 1.0786 1.7805 1.7805 2.2613 2.2613 2.5404 2.5404 3.2135 3.2135 3.7061 3.7061 k = 0.5000-1.2058-0.8289 ( 4954 PWs) bands (ev): -40.8427 -40.8427 -22.0645 -22.0645 -21.7046 -21.7046 -21.6553 -21.6553 -5.7425 -5.7425 -4.5040 -4.5040 -0.0611 -0.0611 1.0816 1.0816 1.7893 1.7893 2.1995 2.1995 2.5555 2.5555 3.2168 3.2168 3.7093 3.7093 k = 0.5000-1.1889-0.8574 ( 4956 PWs) bands (ev): -40.8427 -40.8427 -22.0646 -22.0646 -21.7045 -21.7045 -21.6557 -21.6557 -5.7345 -5.7345 -4.5061 -4.5061 -0.0552 -0.0552 1.0857 1.0857 1.8014 1.8014 2.1245 2.1245 2.5685 2.5685 3.2215 3.2215 3.7136 3.7136 k = 0.5000-1.1720-0.8860 ( 4954 PWs) bands (ev): -40.8426 -40.8426 -22.0646 -22.0646 -21.7043 -21.7043 -21.6562 -21.6562 -5.7242 -5.7242 -4.5089 -4.5089 -0.0477 -0.0477 1.0908 1.0908 1.8169 1.8169 2.0401 2.0401 2.5785 2.5785 3.2274 3.2274 3.7192 3.7192 k = 0.5000-1.1551-0.9146 ( 4956 PWs) bands (ev): -40.8426 -40.8426 -22.0647 -22.0647 -21.7040 -21.7040 -21.6568 -21.6568 -5.7116 -5.7116 -4.5125 -4.5125 -0.0387 -0.0387 1.0969 1.0969 1.8355 1.8355 1.9491 1.9491 2.5856 2.5856 3.2345 3.2345 3.7259 3.7259 k = 0.5000-1.1382-0.9431 ( 4958 PWs) bands (ev): -40.8426 -40.8426 -22.0647 -22.0647 -21.7038 -21.7038 -21.6575 -21.6575 -5.6968 -5.6968 -4.5170 -4.5170 -0.0284 -0.0284 1.1037 1.1037 1.8473 1.8473 1.8635 1.8635 2.5903 2.5903 3.2427 3.2427 3.7337 3.7337 k = 0.5000-1.1213-0.9717 ( 4956 PWs) bands (ev): -40.8425 -40.8425 -22.0648 -22.0648 -21.7034 -21.7034 -21.6582 -21.6582 -5.6797 -5.6797 -4.5225 -4.5225 -0.0169 -0.0169 1.1112 1.1112 1.7540 1.7540 1.8838 1.8838 2.5929 2.5929 3.2520 3.2520 3.7426 3.7426 k = 0.5000-1.1044-1.0003 ( 4952 PWs) bands (ev): -40.8425 -40.8425 -22.0649 -22.0649 -21.7031 -21.7031 -21.6591 -21.6591 -5.6604 -5.6604 -4.5290 -4.5290 -0.0044 -0.0044 1.1190 1.1190 1.6554 1.6554 1.9117 1.9117 2.5939 2.5939 3.2620 3.2620 3.7523 3.7523 k = 0.5000-1.0875-1.0288 ( 4954 PWs) bands (ev): -40.8425 -40.8425 -22.0649 -22.0649 -21.7027 -21.7027 -21.6600 -21.6600 -5.6390 -5.6390 -4.5369 -4.5369 0.0089 0.0089 1.1269 1.1269 1.5577 1.5577 1.9426 1.9426 2.5937 2.5937 3.2727 3.2727 3.7628 3.7628 k = 0.5000-1.0706-1.0574 ( 4950 PWs) bands (ev): -40.8424 -40.8424 -22.0650 -22.0650 -21.7022 -21.7022 -21.6610 -21.6610 -5.6153 -5.6153 -4.5461 -4.5461 0.0226 0.0226 1.1343 1.1343 1.4630 1.4630 1.9761 1.9761 2.5926 2.5926 3.2839 3.2839 3.7740 3.7740 k = 0.5000-1.0537-1.0860 ( 4956 PWs) bands (ev): -40.8424 -40.8424 -22.0651 -22.0651 -21.7018 -21.7018 -21.6620 -21.6620 -5.5895 -5.5895 -4.5569 -4.5569 0.0363 0.0363 1.1403 1.1403 1.3733 1.3733 2.0120 2.0120 2.5908 2.5908 3.2951 3.2951 3.7857 3.7857 k = 0.5000-1.0368-1.1145 ( 4960 PWs) bands (ev): -40.8423 -40.8423 -22.0653 -22.0653 -21.7013 -21.7013 -21.6631 -21.6631 -5.5616 -5.5616 -4.5694 -4.5694 0.0497 0.0497 1.1424 1.1424 1.2920 1.2920 2.0500 2.0500 2.5884 2.5884 3.3062 3.3062 3.7978 3.7978 k = 0.5000-1.0199-1.1431 ( 4952 PWs) bands (ev): -40.8423 -40.8423 -22.0653 -22.0653 -21.7008 -21.7008 -21.6642 -21.6642 -5.5317 -5.5317 -4.5839 -4.5839 0.0620 0.0620 1.1325 1.1325 1.2285 1.2285 2.0898 2.0898 2.5858 2.5858 3.3168 3.3168 3.8099 3.8099 k = 0.5000-1.0030-1.1717 ( 4954 PWs) bands (ev): -40.8422 -40.8422 -22.0655 -22.0655 -21.7002 -21.7002 -21.6653 -21.6653 -5.4997 -5.4997 -4.6004 -4.6004 0.0726 0.0726 1.0953 1.0953 1.1987 1.1987 2.1311 2.1311 2.5831 2.5831 3.3263 3.3263 3.8219 3.8219 k = 0.5000-0.9861-1.2002 ( 4958 PWs) bands (ev): -40.8422 -40.8422 -22.0656 -22.0656 -21.6997 -21.6997 -21.6665 -21.6665 -5.4657 -5.4657 -4.6192 -4.6192 0.0809 0.0809 1.0428 1.0428 1.1917 1.1917 2.1734 2.1734 2.5803 2.5803 3.3343 3.3343 3.8335 3.8335 k = 0.5000-0.9692-1.2288 ( 4958 PWs) bands (ev): -40.8421 -40.8421 -22.0657 -22.0657 -21.6992 -21.6992 -21.6676 -21.6676 -5.4298 -5.4298 -4.6405 -4.6405 0.0861 0.0861 0.9933 0.9933 1.1897 1.1897 2.2162 2.2162 2.5778 2.5778 3.3403 3.3403 3.8445 3.8445 k = 0.5000-0.9523-1.2574 ( 4960 PWs) bands (ev): -40.8421 -40.8421 -22.0658 -22.0658 -21.6986 -21.6986 -21.6687 -21.6687 -5.3920 -5.3920 -4.6643 -4.6643 0.0878 0.0878 0.9527 0.9527 1.1874 1.1874 2.2590 2.2590 2.5755 2.5755 3.3439 3.3439 3.8546 3.8546 k = 0.5000-0.9354-1.2859 ( 4948 PWs) bands (ev): -40.8420 -40.8420 -22.0659 -22.0659 -21.6981 -21.6981 -21.6697 -21.6697 -5.3523 -5.3523 -4.6910 -4.6910 0.0856 0.0856 0.9229 0.9229 1.1828 1.1828 2.3012 2.3012 2.5736 2.5736 3.3451 3.3451 3.8639 3.8639 k = 0.5000-0.9185-1.3145 ( 4950 PWs) bands (ev): -40.8420 -40.8420 -22.0660 -22.0660 -21.6976 -21.6976 -21.6707 -21.6707 -5.3109 -5.3109 -4.7204 -4.7204 0.0798 0.0798 0.9044 0.9044 1.1752 1.1752 2.3421 2.3421 2.5722 2.5722 3.3439 3.3439 3.8720 3.8721 k = 0.5000-0.9016-1.3431 ( 4956 PWs) bands (ev): -40.8419 -40.8419 -22.0661 -22.0661 -21.6972 -21.6972 -21.6716 -21.6716 -5.2679 -5.2679 -4.7529 -4.7529 0.0712 0.0712 0.8969 0.8969 1.1637 1.1637 2.3809 2.3809 2.5714 2.5714 3.3411 3.3411 3.8560 3.8562 k = 0.5000-0.8847-1.3716 ( 4950 PWs) bands (ev): -40.8419 -40.8419 -22.0662 -22.0662 -21.6967 -21.6967 -21.6724 -21.6724 -5.2232 -5.2232 -4.7885 -4.7885 0.0608 0.0608 0.8997 0.8997 1.1481 1.1481 2.4168 2.4168 2.5714 2.5714 3.3377 3.3377 3.8124 3.8124 k = 0.5000-0.8678-1.4002 ( 4948 PWs) bands (ev): -40.8419 -40.8419 -22.0663 -22.0663 -21.6964 -21.6964 -21.6730 -21.6730 -5.1770 -5.1770 -4.8271 -4.8271 0.0498 0.0498 0.9113 0.9113 1.1280 1.1280 2.4490 2.4490 2.5721 2.5721 3.3350 3.3350 3.7688 3.7688 k = 0.5000-0.8509-1.4288 ( 4934 PWs) bands (ev): -40.8418 -40.8418 -22.0663 -22.0663 -21.6961 -21.6961 -21.6735 -21.6735 -5.1294 -5.1294 -4.8689 -4.8689 0.0398 0.0398 0.9303 0.9303 1.1036 1.1036 2.4766 2.4766 2.5738 2.5738 3.3343 3.3343 3.7257 3.7257 k = 0.5000-0.8340-1.4573 ( 4942 PWs) bands (ev): -40.8418 -40.8418 -22.0664 -22.0664 -21.6959 -21.6959 -21.6739 -21.6739 -5.0805 -5.0805 -4.9137 -4.9137 0.0319 0.0319 0.9546 0.9546 1.0757 1.0757 2.4988 2.4988 2.5764 2.5764 3.3365 3.3365 3.6834 3.6834 k = 0.5000-0.8171-1.4859 ( 4944 PWs) bands (ev): -40.8418 -40.8418 -22.0664 -22.0664 -21.6958 -21.6958 -21.6741 -21.6741 -5.0305 -5.0305 -4.9615 -4.9615 0.0270 0.0270 0.9790 0.9790 1.0485 1.0485 2.5147 2.5147 2.5800 2.5800 3.3423 3.3423 3.6420 3.6420 k = 0.5000-0.8002-1.5145 ( 4948 PWs) bands (ev): -40.8418 -40.8418 -22.0664 -22.0664 -21.6958 -21.6958 -21.6742 -21.6742 -5.0127 -5.0127 -4.9789 -4.9789 0.0262 0.0262 0.9790 0.9790 1.0462 1.0462 2.5236 2.5236 2.5846 2.5846 3.3523 3.3523 3.6015 3.6015 k = 0.5000-0.7833-1.5430 ( 4948 PWs) bands (ev): -40.8418 -40.8418 -22.0664 -22.0664 -21.6959 -21.6959 -21.6740 -21.6740 -5.0662 -5.0662 -4.9270 -4.9270 0.0299 0.0299 0.9455 0.9455 1.0772 1.0772 2.5249 2.5249 2.5903 2.5903 3.3666 3.3666 3.5621 3.5621 k = 0.8251-0.7210-1.4297 ( 4948 PWs) bands (ev): -40.8418 -40.8418 -22.0664 -22.0664 -21.6959 -21.6959 -21.6740 -21.6740 -5.0662 -5.0662 -4.9270 -4.9270 0.0299 0.0299 0.9455 0.9455 1.0772 1.0772 2.5249 2.5249 2.5903 2.5903 3.3666 3.3666 3.5621 3.5621 k = 0.8188-0.7053-1.4011 ( 4944 PWs) bands (ev): -40.8418 -40.8418 -22.0663 -22.0663 -21.6960 -21.6960 -21.6737 -21.6737 -5.1226 -5.1226 -4.8740 -4.8740 0.0387 0.0387 0.9023 0.9023 1.1178 1.1178 2.5177 2.5177 2.5970 2.5970 3.3854 3.3854 3.5239 3.5239 k = 0.8126-0.6896-1.3725 ( 4946 PWs) bands (ev): -40.8419 -40.8419 -22.0663 -22.0663 -21.6962 -21.6962 -21.6733 -21.6733 -5.1815 -5.1815 -4.8204 -4.8204 0.0528 0.0528 0.8553 0.8553 1.1623 1.1623 2.5017 2.5017 2.6049 2.6049 3.4087 3.4087 3.4869 3.4869 k = 0.8063-0.6739-1.3439 ( 4944 PWs) bands (ev): -40.8419 -40.8419 -22.0661 -22.0661 -21.6964 -21.6964 -21.6727 -21.6727 -5.2427 -5.2427 -4.7664 -4.7664 0.0725 0.0725 0.8061 0.8061 1.2089 1.2089 2.4764 2.4764 2.6142 2.6142 3.4355 3.4355 3.4526 3.4526 k = 0.8001-0.6582-1.3153 ( 4946 PWs) bands (ev): -40.8419 -40.8419 -22.0660 -22.0660 -21.6966 -21.6966 -21.6720 -21.6720 -5.3060 -5.3060 -4.7121 -4.7121 0.0977 0.0977 0.7558 0.7558 1.2570 1.2570 2.4420 2.4420 2.6247 2.6247 3.4163 3.4163 3.4704 3.4704 k = 0.7938-0.6425-1.2868 ( 4950 PWs) bands (ev): -40.8420 -40.8420 -22.0658 -22.0658 -21.6969 -21.6969 -21.6712 -21.6712 -5.3712 -5.3712 -4.6577 -4.6577 0.1285 0.1285 0.7052 0.7052 1.3058 1.3058 2.3989 2.3989 2.6366 2.6366 3.3842 3.3842 3.5076 3.5076 k = 0.7876-0.6268-1.2582 ( 4944 PWs) bands (ev): -40.8421 -40.8421 -22.0656 -22.0656 -21.6971 -21.6971 -21.6702 -21.6702 -5.4381 -5.4381 -4.6034 -4.6034 0.1648 0.1648 0.6552 0.6552 1.3547 1.3547 2.3476 2.3476 2.6498 2.6498 3.3538 3.3538 3.5493 3.5493 k = 0.7813-0.6111-1.2296 ( 4948 PWs) bands (ev): -40.8421 -40.8421 -22.0653 -22.0653 -21.6973 -21.6973 -21.6693 -21.6693 -5.5063 -5.5063 -4.5495 -4.5495 0.2065 0.2065 0.6065 0.6065 1.4033 1.4033 2.2891 2.2891 2.6644 2.6644 3.3257 3.3257 3.5952 3.5952 k = 0.7751-0.5954-1.2010 ( 4956 PWs) bands (ev): -40.8422 -40.8422 -22.0650 -22.0650 -21.6975 -21.6975 -21.6682 -21.6682 -5.5757 -5.5757 -4.4962 -4.4962 0.2534 0.2534 0.5598 0.5598 1.4507 1.4507 2.2243 2.2243 2.6802 2.6802 3.3002 3.3002 3.6448 3.6448 k = 0.7688-0.5796-1.1724 ( 4956 PWs) bands (ev): -40.8423 -40.8423 -22.0647 -22.0647 -21.6976 -21.6976 -21.6671 -21.6671 -5.6460 -5.6460 -4.4438 -4.4438 0.3052 0.3052 0.5159 0.5159 1.4966 1.4966 2.1543 2.1543 2.6972 2.6972 3.2778 3.2778 3.6975 3.6975 k = 0.7626-0.5639-1.1438 ( 4958 PWs) bands (ev): -40.8424 -40.8424 -22.0643 -22.0643 -21.6976 -21.6976 -21.6659 -21.6659 -5.7171 -5.7171 -4.3925 -4.3925 0.3608 0.3608 0.4762 0.4762 1.5400 1.5400 2.0799 2.0799 2.7155 2.7155 3.2588 3.2588 3.7528 3.7528 k = 0.7563-0.5482-1.1152 ( 4960 PWs) bands (ev): -40.8426 -40.8426 -22.0638 -22.0638 -21.6976 -21.6976 -21.6647 -21.6647 -5.7886 -5.7886 -4.3425 -4.3425 0.4093 0.4093 0.4520 0.4520 1.5805 1.5805 2.0022 2.0022 2.7348 2.7349 3.2439 3.2439 3.8100 3.8100 k = 0.7501-0.5325-1.0867 ( 4964 PWs) bands (ev): -40.8427 -40.8427 -22.0633 -22.0633 -21.6976 -21.6976 -21.6635 -21.6635 -5.8604 -5.8604 -4.2942 -4.2942 0.3957 0.3957 0.4985 0.4985 1.6172 1.6172 1.9221 1.9221 2.7553 2.7553 3.2335 3.2335 3.8687 3.8687 k = 0.7438-0.5168-1.0581 ( 4958 PWs) bands (ev): -40.8429 -40.8429 -22.0628 -22.0628 -21.6974 -21.6974 -21.6622 -21.6622 -5.9323 -5.9323 -4.2478 -4.2478 0.3682 0.3682 0.5675 0.5675 1.6494 1.6494 1.8406 1.8406 2.7768 2.7768 3.2282 3.2282 3.9280 3.9280 k = 0.7376-0.5011-1.0295 ( 4952 PWs) bands (ev): -40.8430 -40.8430 -22.0622 -22.0622 -21.6972 -21.6972 -21.6608 -21.6608 -6.0041 -6.0041 -4.2036 -4.2036 0.3439 0.3439 0.6423 0.6423 1.6756 1.6756 1.7594 1.7594 2.7993 2.7993 3.2283 3.2283 3.9872 3.9872 k = 0.7313-0.4854-1.0009 ( 4960 PWs) bands (ev): -40.8432 -40.8432 -22.0616 -22.0616 -21.6969 -21.6969 -21.6595 -21.6595 -6.0755 -6.0755 -4.1619 -4.1619 0.3241 0.3241 0.7213 0.7213 1.6671 1.6671 1.7075 1.7075 2.8230 2.8230 3.2342 3.2342 4.0458 4.0458 k = 0.7250-0.4697-0.9723 ( 4968 PWs) bands (ev): -40.8434 -40.8434 -22.0610 -22.0610 -21.6966 -21.6966 -21.6581 -21.6581 -6.1465 -6.1465 -4.1228 -4.1228 0.3090 0.3090 0.8042 0.8042 1.5900 1.5900 1.7194 1.7194 2.8477 2.8477 3.2460 3.2460 4.1023 4.1023 k = 0.7188-0.4540-0.9437 ( 4960 PWs) bands (ev): -40.8436 -40.8436 -22.0602 -22.0602 -21.6962 -21.6962 -21.6567 -21.6567 -6.2169 -6.2169 -4.0865 -4.0865 0.2986 0.2986 0.8905 0.8905 1.5102 1.5102 1.7297 1.7297 2.8737 2.8737 3.2635 3.2635 4.1528 4.1528 k = 0.7125-0.4383-0.9152 ( 4952 PWs) bands (ev): -40.8437 -40.8437 -22.0595 -22.0595 -21.6958 -21.6958 -21.6552 -21.6552 -6.2864 -6.2864 -4.0533 -4.0533 0.2928 0.2928 0.9798 0.9798 1.4326 1.4326 1.7349 1.7349 2.9012 2.9012 3.2863 3.2863 4.1715 4.1716 k = 0.7063-0.4226-0.8866 ( 4950 PWs) bands (ev): -40.8439 -40.8439 -22.0587 -22.0587 -21.6952 -21.6952 -21.6537 -21.6537 -6.3551 -6.3551 -4.0233 -4.0233 0.2909 0.2909 1.0714 1.0714 1.3585 1.3585 1.7354 1.7354 2.9301 2.9301 3.3141 3.3141 4.1618 4.1619 k = 0.7000-0.4069-0.8580 ( 4944 PWs) bands (ev): -40.8442 -40.8442 -22.0579 -22.0579 -21.6947 -21.6947 -21.6522 -21.6522 -6.4226 -6.4226 -3.9965 -3.9965 0.2922 0.2922 1.1645 1.1645 1.2896 1.2896 1.7318 1.7318 2.9607 2.9607 3.3461 3.3461 4.1466 4.1466 k = 0.6938-0.3911-0.8294 ( 4952 PWs) bands (ev): -40.8444 -40.8444 -22.0571 -22.0571 -21.6941 -21.6941 -21.6507 -21.6507 -6.4891 -6.4891 -3.9731 -3.9731 0.2954 0.2954 1.2232 1.2232 1.2619 1.2619 1.7258 1.7258 2.9928 2.9928 3.3816 3.3816 4.1290 4.1290 k = 0.6875-0.3754-0.8008 ( 4940 PWs) bands (ev): -40.8446 -40.8446 -22.0562 -22.0562 -21.6934 -21.6934 -21.6491 -21.6491 -6.5542 -6.5542 -3.9530 -3.9530 0.2986 0.2986 1.1712 1.1712 1.3510 1.3510 1.7206 1.7206 3.0265 3.0265 3.4199 3.4199 4.1099 4.1099 k = 0.6813-0.3597-0.7722 ( 4936 PWs) bands (ev): -40.8448 -40.8448 -22.0553 -22.0553 -21.6927 -21.6927 -21.6475 -21.6475 -6.6179 -6.6179 -3.9362 -3.9362 0.2995 0.2995 1.1284 1.1284 1.4336 1.4336 1.7227 1.7227 3.0616 3.0616 3.4603 3.4603 4.0895 4.0895 k = 0.6750-0.3440-0.7437 ( 4938 PWs) bands (ev): -40.8451 -40.8451 -22.0545 -22.0545 -21.6920 -21.6920 -21.6460 -21.6460 -6.6801 -6.6801 -3.9227 -3.9227 0.2957 0.2957 1.0992 1.0992 1.4947 1.4947 1.7454 1.7454 3.0981 3.0981 3.5022 3.5022 4.0681 4.0681 k = 0.6688-0.3283-0.7151 ( 4930 PWs) bands (ev): -40.8453 -40.8453 -22.0535 -22.0535 -21.6912 -21.6912 -21.6443 -21.6443 -6.7408 -6.7408 -3.9122 -3.9122 0.2847 0.2847 1.0862 1.0862 1.5215 1.5215 1.8020 1.8020 3.1357 3.1357 3.5449 3.5449 4.0461 4.0461 k = 0.6625-0.3126-0.6865 ( 4924 PWs) bands (ev): -40.8456 -40.8456 -22.0526 -22.0526 -21.6904 -21.6904 -21.6427 -21.6427 -6.7998 -6.7998 -3.9047 -3.9047 0.2650 0.2650 1.0909 1.0909 1.5200 1.5200 1.8865 1.8865 3.1744 3.1744 3.5879 3.5879 4.0235 4.0235 k = 0.6563-0.2969-0.6579 ( 4930 PWs) bands (ev): -40.8458 -40.8458 -22.0517 -22.0517 -21.6896 -21.6896 -21.6411 -21.6411 -6.8570 -6.8570 -3.8999 -3.8999 0.2365 0.2365 1.1133 1.1133 1.5040 1.5040 1.9856 1.9856 3.2139 3.2139 3.6310 3.6310 4.0006 4.0006 k = 0.6500-0.2812-0.6293 ( 4936 PWs) bands (ev): -40.8461 -40.8461 -22.0508 -22.0508 -21.6888 -21.6888 -21.6395 -21.6395 -6.9125 -6.9125 -3.8976 -3.8976 0.2001 0.2001 1.1521 1.1521 1.4810 1.4810 2.0919 2.0919 3.2542 3.2542 3.6737 3.6737 3.9775 3.9775 k = 0.6438-0.2655-0.6007 ( 4934 PWs) bands (ev): -40.8463 -40.8463 -22.0499 -22.0499 -21.6880 -21.6880 -21.6378 -21.6378 -6.9661 -6.9661 -3.8976 -3.8976 0.1575 0.1575 1.2051 1.2051 1.4550 1.4550 2.2019 2.2019 3.2949 3.2949 3.7159 3.7159 3.9545 3.9545 k = 0.6375-0.2498-0.5722 ( 4928 PWs) bands (ev): -40.8466 -40.8466 -22.0490 -22.0490 -21.6872 -21.6872 -21.6362 -21.6362 -7.0178 -7.0178 -3.8997 -3.8997 0.1105 0.1105 1.2689 1.2689 1.4290 1.4290 2.3139 2.3139 3.3361 3.3361 3.7574 3.7574 3.9318 3.9318 k = 0.6313-0.2341-0.5436 ( 4924 PWs) bands (ev): -40.8468 -40.8468 -22.0481 -22.0481 -21.6864 -21.6864 -21.6345 -21.6345 -7.0674 -7.0674 -3.9036 -3.9036 0.0609 0.0609 1.3324 1.3324 1.4133 1.4133 2.4268 2.4268 3.3774 3.3774 3.7981 3.7981 3.9096 3.9096 k = 0.6250-0.2183-0.5150 ( 4924 PWs) bands (ev): -40.8470 -40.8470 -22.0473 -22.0473 -21.6856 -21.6856 -21.6329 -21.6329 -7.1151 -7.1151 -3.9090 -3.9090 0.0098 0.0098 1.3450 1.3450 1.4574 1.4574 2.5397 2.5397 3.4188 3.4188 3.8371 3.8371 3.8890 3.8890 k = 0.6188-0.2026-0.4864 ( 4918 PWs) bands (ev): -40.8473 -40.8473 -22.0464 -22.0464 -21.6849 -21.6849 -21.6312 -21.6312 -7.1607 -7.1607 -3.9158 -3.9158 -0.0416 -0.0416 1.3218 1.3218 1.5454 1.5454 2.6519 2.6519 3.4600 3.4600 3.8579 3.8579 3.8867 3.8867 k = 0.6125-0.1869-0.4578 ( 4918 PWs) bands (ev): -40.8475 -40.8475 -22.0456 -22.0456 -21.6841 -21.6841 -21.6296 -21.6296 -7.2041 -7.2041 -3.9236 -3.9236 -0.0926 -0.0926 1.2938 1.2938 1.6455 1.6455 2.7628 2.7628 3.5008 3.5008 3.8417 3.8417 3.9218 3.9218 k = 0.6063-0.1712-0.4292 ( 4916 PWs) bands (ev): -40.8477 -40.8477 -22.0448 -22.0448 -21.6834 -21.6834 -21.6280 -21.6280 -7.2454 -7.2454 -3.9323 -3.9323 -0.1425 -0.1425 1.2653 1.2653 1.7527 1.7527 2.8716 2.8716 3.5411 3.5411 3.8226 3.8226 3.9605 3.9605 k = 0.6000-0.1555-0.4007 ( 4912 PWs) bands (ev): -40.8480 -40.8480 -22.0441 -22.0441 -21.6827 -21.6827 -21.6265 -21.6265 -7.2845 -7.2845 -3.9415 -3.9415 -0.1910 -0.1910 1.2372 1.2372 1.8654 1.8654 2.9776 2.9776 3.5807 3.5807 3.8040 3.8040 3.9995 3.9995 k = 0.5938-0.1398-0.3721 ( 4916 PWs) bands (ev): -40.8482 -40.8482 -22.0433 -22.0433 -21.6820 -21.6820 -21.6250 -21.6250 -7.3214 -7.3214 -3.9512 -3.9512 -0.2376 -0.2376 1.2099 1.2099 1.9824 1.9824 3.0802 3.0802 3.6192 3.6192 3.7866 3.7866 4.0387 4.0387 k = 0.5875-0.1241-0.3435 ( 4912 PWs) bands (ev): -40.8484 -40.8484 -22.0426 -22.0426 -21.6814 -21.6814 -21.6235 -21.6235 -7.3561 -7.3561 -3.9611 -3.9611 -0.2820 -0.2820 1.1838 1.1838 2.1029 2.1029 3.1785 3.1785 3.6567 3.6567 3.7707 3.7707 4.0780 4.0780 k = 0.5813-0.1084-0.3149 ( 4914 PWs) bands (ev): -40.8486 -40.8486 -22.0420 -22.0420 -21.6808 -21.6808 -21.6221 -21.6221 -7.3884 -7.3884 -3.9711 -3.9711 -0.3241 -0.3241 1.1589 1.1589 2.2258 2.2258 3.2718 3.2718 3.6926 3.6926 3.7566 3.7566 4.1176 4.1176 k = 0.5750-0.0927-0.2863 ( 4914 PWs) bands (ev): -40.8488 -40.8488 -22.0414 -22.0414 -21.6803 -21.6803 -21.6208 -21.6208 -7.4185 -7.4185 -3.9809 -3.9809 -0.3636 -0.3636 1.1356 1.1356 2.3502 2.3502 3.3593 3.3593 3.7264 3.7264 3.7453 3.7453 4.1234 4.1234 k = 0.5688-0.0770-0.2577 ( 4916 PWs) bands (ev): -40.8489 -40.8489 -22.0408 -22.0408 -21.6798 -21.6798 -21.6195 -21.6195 -7.4462 -7.4462 -3.9905 -3.9905 -0.4004 -0.4004 1.1137 1.1137 2.4750 2.4750 3.4401 3.4401 3.7343 3.7343 3.7610 3.7610 4.0959 4.0959 k = 0.5625-0.0613-0.2292 ( 4920 PWs) bands (ev): -40.8491 -40.8491 -22.0403 -22.0403 -21.6793 -21.6793 -21.6184 -21.6184 -7.4715 -7.4715 -3.9996 -3.9996 -0.4343 -0.4343 1.0935 1.0935 2.5989 2.5989 3.5131 3.5131 3.7294 3.7294 3.7912 3.7912 4.0706 4.0706 k = 0.5563-0.0455-0.2006 ( 4912 PWs) bands (ev): -40.8492 -40.8492 -22.0398 -22.0398 -21.6788 -21.6788 -21.6173 -21.6173 -7.4945 -7.4945 -4.0083 -4.0083 -0.4653 -0.4653 1.0750 1.0750 2.7201 2.7201 3.5764 3.5764 3.7303 3.7303 3.8197 3.8197 4.0478 4.0478 k = 0.5500-0.0298-0.1720 ( 4910 PWs) bands (ev): -40.8494 -40.8494 -22.0394 -22.0394 -21.6785 -21.6785 -21.6163 -21.6163 -7.5152 -7.5152 -4.0163 -4.0163 -0.4932 -0.4932 1.0583 1.0583 2.8368 2.8368 3.6265 3.6265 3.7411 3.7411 3.8457 3.8457 4.0272 4.0272 k = 0.5438-0.0141-0.1434 ( 4908 PWs) bands (ev): -40.8495 -40.8495 -22.0390 -22.0390 -21.6781 -21.6781 -21.6154 -21.6154 -7.5334 -7.5334 -4.0235 -4.0235 -0.5180 -0.5180 1.0435 1.0435 2.9465 2.9465 3.6604 3.6604 3.7658 3.7658 3.8691 3.8691 4.0091 4.0091 k = 0.5375 0.0016-0.1148 ( 4904 PWs) bands (ev): -40.8496 -40.8496 -22.0387 -22.0387 -21.6778 -21.6778 -21.6146 -21.6146 -7.5492 -7.5492 -4.0300 -4.0300 -0.5397 -0.5397 1.0305 1.0305 3.0460 3.0460 3.6824 3.6824 3.8010 3.8010 3.8898 3.8898 3.9935 3.9935 k = 0.5313 0.0173-0.0862 ( 4898 PWs) bands (ev): -40.8497 -40.8497 -22.0384 -22.0384 -21.6775 -21.6775 -21.6139 -21.6139 -7.5626 -7.5626 -4.0356 -4.0356 -0.5580 -0.5580 1.0195 1.0195 3.1323 3.1323 3.7009 3.7009 3.8391 3.8391 3.9074 3.9074 3.9803 3.9803 k = 0.5250 0.0330-0.0577 ( 4904 PWs) bands (ev): -40.8497 -40.8497 -22.0381 -22.0381 -21.6773 -21.6773 -21.6133 -21.6133 -7.5736 -7.5736 -4.0402 -4.0402 -0.5731 -0.5731 1.0105 1.0105 3.2025 3.2025 3.7201 3.7201 3.8758 3.8758 3.9218 3.9218 3.9698 3.9698 k = 0.5188 0.0487-0.0291 ( 4894 PWs) bands (ev): -40.8498 -40.8498 -22.0379 -22.0379 -21.6772 -21.6772 -21.6128 -21.6128 -7.5821 -7.5821 -4.0439 -4.0439 -0.5849 -0.5849 1.0034 1.0034 3.2551 3.2551 3.7396 3.7396 3.9090 3.9090 3.9326 3.9326 3.9622 3.9622 k = 0.5125 0.0644-0.0005 ( 4890 PWs) bands (ev): -40.8498 -40.8498 -22.0378 -22.0378 -21.6771 -21.6771 -21.6125 -21.6125 -7.5882 -7.5882 -4.0465 -4.0465 -0.5933 -0.5933 0.9983 0.9983 3.2908 3.2908 3.7568 3.7568 3.9355 3.9355 3.9400 3.9400 3.9580 3.9580 k = 0.5063 0.0801 0.0281 ( 4880 PWs) bands (ev): -40.8499 -40.8499 -22.0377 -22.0377 -21.6770 -21.6770 -21.6123 -21.6123 -7.5919 -7.5919 -4.0481 -4.0481 -0.5984 -0.5984 0.9953 0.9953 3.3110 3.3110 3.7686 3.7686 3.9413 3.9413 3.9533 3.9533 3.9589 3.9589 k = 0.5000 0.0958 0.0567 ( 4878 PWs) bands (ev): -40.8499 -40.8499 -22.0377 -22.0377 -21.6769 -21.6769 -21.6122 -21.6122 -7.5931 -7.5931 -4.0487 -4.0487 -0.6001 -0.6001 0.9943 0.9943 3.3176 3.3176 3.7728 3.7728 3.9417 3.9417 3.9556 3.9556 3.9634 3.9634 k = 0.5000 0.0958 0.0567 ( 4878 PWs) bands (ev): -40.8499 -40.8499 -22.0377 -22.0377 -21.6769 -21.6769 -21.6122 -21.6122 -7.5931 -7.5931 -4.0487 -4.0487 -0.6001 -0.6001 0.9943 0.9943 3.3176 3.3176 3.7728 3.7728 3.9417 3.9417 3.9556 3.9556 3.9634 3.9634 k = 0.4688 0.0898 0.0531 ( 4881 PWs) bands (ev): -40.8499 -40.8499 -22.0377 -22.0377 -21.6769 -21.6769 -21.6122 -21.6122 -7.5931 -7.5931 -4.0485 -4.0485 -0.6024 -0.6024 0.9996 0.9996 3.3139 3.3139 3.7727 3.7727 3.9410 3.9410 3.9557 3.9557 3.9641 3.9641 k = 0.4375 0.0839 0.0496 ( 4881 PWs) bands (ev): -40.8499 -40.8499 -22.0377 -22.0377 -21.6769 -21.6769 -21.6122 -21.6122 -7.5932 -7.5932 -4.0481 -4.0481 -0.6094 -0.6094 1.0155 1.0155 3.3030 3.3030 3.7725 3.7725 3.9392 3.9392 3.9560 3.9560 3.9659 3.9659 k = 0.4062 0.0779 0.0461 ( 4875 PWs) bands (ev): -40.8499 -40.8499 -22.0377 -22.0377 -21.6769 -21.6769 -21.6122 -21.6122 -7.5932 -7.5932 -4.0474 -4.0474 -0.6205 -0.6205 1.0415 1.0415 3.2847 3.2847 3.7721 3.7721 3.9367 3.9367 3.9565 3.9565 3.9684 3.9684 k = 0.3750 0.0719 0.0425 ( 4887 PWs) bands (ev): -40.8499 -40.8499 -22.0377 -22.0377 -21.6770 -21.6770 -21.6122 -21.6122 -7.5932 -7.5932 -4.0464 -4.0464 -0.6351 -0.6351 1.0766 1.0766 3.2590 3.2590 3.7716 3.7716 3.9338 3.9338 3.9571 3.9571 3.9713 3.9713 k = 0.3438 0.0659 0.0390 ( 4881 PWs) bands (ev): -40.8499 -40.8499 -22.0377 -22.0377 -21.6769 -21.6769 -21.6122 -21.6122 -7.5933 -7.5933 -4.0452 -4.0452 -0.6523 -0.6523 1.1199 1.1199 3.2262 3.2262 3.7710 3.7710 3.9308 3.9308 3.9579 3.9579 3.9742 3.9742 k = 0.3125 0.0599 0.0354 ( 4893 PWs) bands (ev): -40.8499 -40.8499 -22.0377 -22.0377 -21.6770 -21.6770 -21.6122 -21.6122 -7.5934 -7.5934 -4.0439 -4.0439 -0.6714 -0.6714 1.1701 1.1701 3.1865 3.1865 3.7703 3.7703 3.9279 3.9279 3.9587 3.9587 3.9772 3.9772 k = 0.2812 0.0539 0.0319 ( 4881 PWs) bands (ev): -40.8499 -40.8499 -22.0377 -22.0377 -21.6769 -21.6769 -21.6122 -21.6122 -7.5934 -7.5934 -4.0424 -4.0424 -0.6914 -0.6914 1.2259 1.2259 3.1405 3.1405 3.7696 3.7696 3.9250 3.9250 3.9596 3.9596 3.9800 3.9800 k = 0.2500 0.0479 0.0283 ( 4887 PWs) bands (ev): -40.8499 -40.8499 -22.0377 -22.0377 -21.6770 -21.6770 -21.6122 -21.6122 -7.5935 -7.5935 -4.0409 -4.0409 -0.7114 -0.7114 1.2858 1.2858 3.0891 3.0891 3.7689 3.7689 3.9223 3.9223 3.9606 3.9606 3.9827 3.9827 k = 0.2188 0.0419 0.0248 ( 4881 PWs) bands (ev): -40.8499 -40.8499 -22.0377 -22.0377 -21.6770 -21.6770 -21.6122 -21.6122 -7.5936 -7.5936 -4.0394 -4.0394 -0.7308 -0.7308 1.3482 1.3482 3.0337 3.0337 3.7681 3.7681 3.9199 3.9199 3.9615 3.9615 3.9852 3.9852 k = 0.1875 0.0359 0.0213 ( 4869 PWs) bands (ev): -40.8499 -40.8499 -22.0377 -22.0377 -21.6769 -21.6769 -21.6122 -21.6122 -7.5936 -7.5936 -4.0379 -4.0379 -0.7489 -0.7489 1.4113 1.4113 2.9761 2.9761 3.7674 3.7674 3.9177 3.9177 3.9624 3.9624 3.9874 3.9874 k = 0.1562 0.0299 0.0177 ( 4872 PWs) bands (ev): -40.8499 -40.8499 -22.0377 -22.0377 -21.6769 -21.6769 -21.6122 -21.6122 -7.5937 -7.5937 -4.0365 -4.0365 -0.7651 -0.7651 1.4729 1.4729 2.9185 2.9185 3.7667 3.7667 3.9157 3.9157 3.9633 3.9633 3.9893 3.9893 k = 0.1250 0.0240 0.0142 ( 4872 PWs) bands (ev): -40.8499 -40.8499 -22.0377 -22.0377 -21.6769 -21.6769 -21.6122 -21.6122 -7.5937 -7.5937 -4.0353 -4.0353 -0.7790 -0.7790 1.5305 1.5305 2.8636 2.8636 3.7661 3.7661 3.9141 3.9141 3.9640 3.9640 3.9909 3.9909 k = 0.0938 0.0180 0.0106 ( 4866 PWs) bands (ev): -40.8499 -40.8499 -22.0377 -22.0377 -21.6769 -21.6769 -21.6122 -21.6122 -7.5938 -7.5938 -4.0344 -4.0344 -0.7901 -0.7901 1.5810 1.5810 2.8149 2.8149 3.7657 3.7657 3.9129 3.9129 3.9645 3.9645 3.9921 3.9921 k = 0.0625 0.0120 0.0071 ( 4859 PWs) bands (ev): -40.8498 -40.8498 -22.0376 -22.0376 -21.6769 -21.6769 -21.6122 -21.6122 -7.5938 -7.5938 -4.0336 -4.0336 -0.7983 -0.7983 1.6210 1.6210 2.7761 2.7761 3.7653 3.7653 3.9120 3.9120 3.9650 3.9650 3.9930 3.9930 k = 0.0312 0.0060 0.0035 ( 4865 PWs) bands (ev): -40.8499 -40.8499 -22.0377 -22.0377 -21.6769 -21.6769 -21.6122 -21.6122 -7.5938 -7.5938 -4.0332 -4.0332 -0.8033 -0.8033 1.6468 1.6468 2.7508 2.7508 3.7651 3.7651 3.9114 3.9114 3.9652 3.9652 3.9936 3.9936 k = 0.0000 0.0000 0.0000 ( 4859 PWs) bands (ev): -40.8498 -40.8498 -22.0376 -22.0376 -21.6769 -21.6769 -21.6122 -21.6122 -7.5938 -7.5938 -4.0330 -4.0330 -0.8050 -0.8050 1.6558 1.6558 2.7420 2.7420 3.7650 3.7650 3.9112 3.9112 3.9653 3.9653 3.9938 3.9938 k = 0.0000 0.0000 0.0000 ( 4859 PWs) bands (ev): -40.8498 -40.8498 -22.0376 -22.0376 -21.6769 -21.6769 -21.6122 -21.6122 -7.5938 -7.5938 -4.0330 -4.0330 -0.8050 -0.8050 1.6558 1.6558 2.7420 2.7420 3.7650 3.7650 3.9112 3.9112 3.9653 3.9653 3.9938 3.9938 k = 0.0062-0.0157-0.0286 ( 4869 PWs) bands (ev): -40.8498 -40.8498 -22.0377 -22.0377 -21.6770 -21.6770 -21.6123 -21.6123 -7.5926 -7.5926 -4.0325 -4.0325 -0.8032 -0.8032 1.6569 1.6569 2.7385 2.7385 3.7595 3.7595 3.9083 3.9083 3.9647 3.9647 3.9894 3.9894 k = 0.0125-0.0314-0.0571 ( 4887 PWs) bands (ev): -40.8498 -40.8498 -22.0378 -22.0378 -21.6771 -21.6771 -21.6125 -21.6125 -7.5890 -7.5890 -4.0310 -4.0310 -0.7980 -0.7980 1.6601 1.6601 2.7280 2.7280 3.7427 3.7427 3.8983 3.8983 3.9613 3.9613 3.9800 3.9800 k = 0.0187-0.0471-0.0857 ( 4891 PWs) bands (ev): -40.8498 -40.8498 -22.0379 -22.0379 -21.6772 -21.6772 -21.6128 -21.6128 -7.5829 -7.5829 -4.0285 -4.0285 -0.7893 -0.7893 1.6655 1.6655 2.7100 2.7100 3.7144 3.7144 3.8792 3.8792 3.9496 3.9497 3.9768 3.9768 k = 0.0250-0.0628-0.1143 ( 4899 PWs) bands (ev): -40.8497 -40.8497 -22.0381 -22.0381 -21.6773 -21.6773 -21.6133 -21.6133 -7.5743 -7.5743 -4.0249 -4.0249 -0.7771 -0.7771 1.6731 1.6731 2.6838 2.6838 3.6752 3.6752 3.8504 3.8504 3.9329 3.9329 3.9807 3.9807 k = 0.0312-0.0785-0.1429 ( 4897 PWs) bands (ev): -40.8497 -40.8497 -22.0384 -22.0384 -21.6775 -21.6775 -21.6139 -21.6139 -7.5633 -7.5633 -4.0205 -4.0205 -0.7615 -0.7615 1.6827 1.6827 2.6483 2.6483 3.6275 3.6275 3.8137 3.8137 3.9146 3.9146 3.9886 3.9886 k = 0.0375-0.0942-0.1714 ( 4902 PWs) bands (ev): -40.8496 -40.8496 -22.0387 -22.0387 -21.6778 -21.6778 -21.6145 -21.6145 -7.5499 -7.5499 -4.0151 -4.0151 -0.7424 -0.7424 1.6944 1.6944 2.6026 2.6026 3.5750 3.5750 3.7705 3.7705 3.8946 3.8946 3.9999 3.9999 k = 0.0437-0.1099-0.2000 ( 4906 PWs) bands (ev): -40.8495 -40.8495 -22.0390 -22.0390 -21.6781 -21.6781 -21.6153 -21.6153 -7.5341 -7.5341 -4.0089 -4.0089 -0.7199 -0.7199 1.7081 1.7081 2.5462 2.5462 3.5218 3.5218 3.7215 3.7215 3.8724 3.8724 4.0140 4.0140 k = 0.0500-0.1256-0.2286 ( 4912 PWs) bands (ev): -40.8494 -40.8494 -22.0394 -22.0394 -21.6785 -21.6785 -21.6163 -21.6163 -7.5159 -7.5159 -4.0020 -4.0020 -0.6941 -0.6941 1.7237 1.7237 2.4787 2.4787 3.4711 3.4711 3.6664 3.6664 3.8479 3.8479 4.0309 4.0309 k = 0.0562-0.1413-0.2572 ( 4914 PWs) bands (ev): -40.8492 -40.8492 -22.0398 -22.0398 -21.6789 -21.6789 -21.6173 -21.6173 -7.4953 -7.4953 -3.9943 -3.9943 -0.6648 -0.6648 1.7410 1.7410 2.4006 2.4006 3.4250 3.4250 3.6053 3.6053 3.8210 3.8210 4.0504 4.0504 k = 0.0625-0.1570-0.2857 ( 4912 PWs) bands (ev): -40.8491 -40.8491 -22.0403 -22.0403 -21.6793 -21.6793 -21.6183 -21.6183 -7.4723 -7.4723 -3.9860 -3.9860 -0.6323 -0.6323 1.7600 1.7600 2.3131 2.3131 3.3841 3.3841 3.5382 3.5382 3.7919 3.7919 4.0724 4.0724 k = 0.0687-0.1727-0.3143 ( 4910 PWs) bands (ev): -40.8489 -40.8489 -22.0408 -22.0408 -21.6797 -21.6797 -21.6195 -21.6195 -7.4469 -7.4469 -3.9773 -3.9773 -0.5964 -0.5964 1.7803 1.7803 2.2179 2.2179 3.3477 3.3477 3.4662 3.4662 3.7607 3.7607 4.0969 4.0969 k = 0.0750-0.1884-0.3429 ( 4912 PWs) bands (ev): -40.8488 -40.8488 -22.0414 -22.0414 -21.6803 -21.6803 -21.6208 -21.6208 -7.4192 -7.4192 -3.9682 -3.9682 -0.5573 -0.5573 1.8015 1.8015 2.1170 2.1170 3.3120 3.3120 3.3927 3.3927 3.7275 3.7275 4.1235 4.1237 k = 0.0812-0.2042-0.3715 ( 4918 PWs) bands (ev): -40.8486 -40.8486 -22.0420 -22.0420 -21.6808 -21.6808 -21.6221 -21.6221 -7.3892 -7.3892 -3.9588 -3.9588 -0.5150 -0.5150 1.8221 1.8221 2.0136 2.0136 3.2624 3.2624 3.3320 3.3320 3.6926 3.6926 4.1294 4.1295 k = 0.0875-0.2199-0.4000 ( 4918 PWs) bands (ev): -40.8484 -40.8484 -22.0427 -22.0427 -21.6814 -21.6814 -21.6235 -21.6235 -7.3569 -7.3569 -3.9494 -3.9494 -0.4696 -0.4696 1.8322 1.8322 1.9189 1.9189 3.1850 3.1850 3.2980 3.2980 3.6561 3.6561 4.1143 4.1143 k = 0.0937-0.2356-0.4286 ( 4920 PWs) bands (ev): -40.8482 -40.8482 -22.0433 -22.0433 -21.6820 -21.6820 -21.6250 -21.6250 -7.3222 -7.3222 -3.9400 -3.9400 -0.4210 -0.4210 1.7718 1.7718 1.8940 1.8940 3.0933 3.0933 3.2770 3.2770 3.6183 3.6183 4.0968 4.0968 k = 0.1000-0.2513-0.4572 ( 4926 PWs) bands (ev): -40.8480 -40.8480 -22.0441 -22.0441 -21.6827 -21.6827 -21.6265 -21.6265 -7.2854 -7.2854 -3.9308 -3.9308 -0.3694 -0.3694 1.6679 1.6679 1.9129 1.9129 2.9953 2.9953 3.2614 3.2614 3.5793 3.5793 4.0769 4.0769 k = 0.1062-0.2670-0.4858 ( 4924 PWs) bands (ev): -40.8477 -40.8477 -22.0448 -22.0448 -21.6834 -21.6834 -21.6280 -21.6280 -7.2463 -7.2463 -3.9221 -3.9221 -0.3148 -0.3148 1.5599 1.5599 1.9368 1.9368 2.8937 2.8937 3.2489 3.2489 3.5394 3.5394 4.0547 4.0547 k = 0.1125-0.2827-0.5143 ( 4928 PWs) bands (ev): -40.8475 -40.8475 -22.0456 -22.0456 -21.6841 -21.6841 -21.6296 -21.6296 -7.2050 -7.2050 -3.9141 -3.9141 -0.2573 -0.2573 1.4526 1.4526 1.9611 1.9611 2.7899 2.7899 3.2385 3.2385 3.4987 3.4987 4.0303 4.0303 k = 0.1187-0.2984-0.5429 ( 4928 PWs) bands (ev): -40.8473 -40.8473 -22.0464 -22.0464 -21.6849 -21.6849 -21.6312 -21.6312 -7.1615 -7.1615 -3.9068 -3.9068 -0.1970 -0.1970 1.3474 1.3474 1.9841 1.9841 2.6857 2.6857 3.2300 3.2300 3.4575 3.4575 4.0038 4.0038 k = 0.1250-0.3141-0.5715 ( 4932 PWs) bands (ev): -40.8470 -40.8470 -22.0473 -22.0473 -21.6856 -21.6856 -21.6329 -21.6329 -7.1160 -7.1160 -3.9007 -3.9007 -0.1339 -0.1339 1.2454 1.2454 2.0037 2.0037 2.5832 2.5832 3.2227 3.2227 3.4159 3.4159 3.9753 3.9753 k = 0.1312-0.3298-0.6001 ( 4922 PWs) bands (ev): -40.8468 -40.8468 -22.0481 -22.0481 -21.6864 -21.6864 -21.6345 -21.6345 -7.0683 -7.0683 -3.8959 -3.8959 -0.0682 -0.0682 1.1472 1.1472 2.0167 2.0167 2.4856 2.4856 3.2167 3.2167 3.3741 3.3741 3.9454 3.9454 k = 0.1375-0.3455-0.6286 ( 4932 PWs) bands (ev): -40.8466 -40.8466 -22.0490 -22.0490 -21.6872 -21.6872 -21.6361 -21.6361 -7.0187 -7.0187 -3.8926 -3.8926 0.0002 0.0002 1.0535 1.0535 2.0173 2.0173 2.3988 2.3988 3.2115 3.2115 3.3324 3.3324 3.9143 3.9143 k = 0.1437-0.3612-0.6572 ( 4940 PWs) bands (ev): -40.8463 -40.8463 -22.0499 -22.0499 -21.6880 -21.6880 -21.6378 -21.6378 -6.9670 -6.9670 -3.8911 -3.8911 0.0710 0.0710 0.9647 0.9647 1.9963 1.9963 2.3320 2.3320 3.2070 3.2070 3.2911 3.2911 3.8828 3.8828 k = 0.1500-0.3769-0.6858 ( 4936 PWs) bands (ev): -40.8461 -40.8461 -22.0508 -22.0508 -21.6888 -21.6888 -21.6394 -21.6394 -6.9134 -6.9134 -3.8916 -3.8916 0.1441 0.1441 0.8814 0.8814 1.9460 1.9460 2.2927 2.2927 3.2024 3.2024 3.2510 3.2510 3.8514 3.8514 k = 0.1562-0.3926-0.7144 ( 4938 PWs) bands (ev): -40.8458 -40.8458 -22.0517 -22.0517 -21.6896 -21.6896 -21.6411 -21.6411 -6.8580 -6.8580 -3.8945 -3.8945 0.2195 0.2195 0.8040 0.8040 1.8700 1.8700 2.2770 2.2770 3.1921 3.1921 3.2178 3.2178 3.8209 3.8209 k = 0.1625-0.4083-0.7429 ( 4936 PWs) bands (ev): -40.8456 -40.8456 -22.0527 -22.0527 -21.6904 -21.6904 -21.6427 -21.6427 -6.8007 -6.8007 -3.8998 -3.8998 0.2969 0.2969 0.7328 0.7328 1.7789 1.7789 2.2742 2.2742 3.1611 3.1611 3.2066 3.2066 3.7922 3.7922 k = 0.1687-0.4240-0.7715 ( 4944 PWs) bands (ev): -40.8453 -40.8453 -22.0536 -22.0536 -21.6912 -21.6912 -21.6443 -21.6443 -6.7418 -6.7418 -3.9079 -3.9079 0.3762 0.3762 0.6682 0.6682 1.6803 1.6803 2.2761 2.2761 3.1226 3.1226 3.2043 3.2043 3.7661 3.7661 k = 0.1750-0.4397-0.8001 ( 4942 PWs) bands (ev): -40.8451 -40.8451 -22.0545 -22.0545 -21.6920 -21.6920 -21.6459 -21.6459 -6.6811 -6.6811 -3.9188 -3.9188 0.4569 0.4569 0.6108 0.6108 1.5787 1.5787 2.2779 2.2779 3.0837 3.0837 3.2039 3.2039 3.7434 3.7434 k = 0.1812-0.4554-0.8287 ( 4946 PWs) bands (ev): -40.8448 -40.8448 -22.0554 -22.0554 -21.6927 -21.6927 -21.6475 -21.6475 -6.6189 -6.6189 -3.9329 -3.9329 0.5339 0.5339 0.5656 0.5656 1.4763 1.4763 2.2772 2.2772 3.0451 3.0451 3.2047 3.2047 3.7249 3.7249 k = 0.1875-0.4711-0.8572 ( 4952 PWs) bands (ev): -40.8446 -40.8446 -22.0562 -22.0562 -21.6934 -21.6934 -21.6491 -21.6491 -6.5552 -6.5552 -3.9501 -3.9501 0.5135 0.5135 0.6264 0.6264 1.3745 1.3745 2.2723 2.2723 3.0073 3.0073 3.2065 3.2065 3.7112 3.7112 k = 0.1937-0.4868-0.8858 ( 4952 PWs) bands (ev): -40.8444 -40.8444 -22.0571 -22.0571 -21.6941 -21.6941 -21.6507 -21.6507 -6.4901 -6.4901 -3.9705 -3.9705 0.4778 0.4778 0.7106 0.7106 1.2740 1.2740 2.2626 2.2626 2.9704 2.9704 3.2092 3.2092 3.7027 3.7027 k = 0.2000-0.5025-0.9144 ( 4962 PWs) bands (ev): -40.8442 -40.8442 -22.0579 -22.0579 -21.6947 -21.6947 -21.6522 -21.6522 -6.4237 -6.4237 -3.9943 -3.9943 0.4488 0.4488 0.7959 0.7959 1.1757 1.1757 2.2478 2.2478 2.9344 2.9344 3.2127 3.2127 3.6995 3.6995 k = 0.2062-0.5182-0.9430 ( 4950 PWs) bands (ev): -40.8440 -40.8440 -22.0587 -22.0587 -21.6952 -21.6952 -21.6537 -21.6537 -6.3561 -6.3561 -4.0213 -4.0213 0.4270 0.4270 0.8810 0.8810 1.0802 1.0802 2.2279 2.2279 2.8995 2.8995 3.2171 3.2171 3.7017 3.7017 k = 0.2125-0.5339-0.9715 ( 4952 PWs) bands (ev): -40.8437 -40.8437 -22.0595 -22.0595 -21.6958 -21.6958 -21.6552 -21.6552 -6.2875 -6.2875 -4.0516 -4.0516 0.4124 0.4124 0.9568 0.9568 0.9964 0.9964 2.2037 2.2037 2.8657 2.8657 3.2223 3.2223 3.7087 3.7087 k = 0.2187-0.5496-1.0001 ( 4952 PWs) bands (ev): -40.8435 -40.8435 -22.0602 -22.0602 -21.6962 -21.6962 -21.6566 -21.6566 -6.2180 -6.2180 -4.0850 -4.0850 0.4047 0.4047 0.8928 0.8928 1.0543 1.0543 2.1761 2.1761 2.8331 2.8331 3.2283 3.2283 3.7200 3.7200 k = 0.2250-0.5653-1.0287 ( 4956 PWs) bands (ev): -40.8434 -40.8434 -22.0609 -22.0609 -21.6966 -21.6966 -21.6580 -21.6580 -6.1476 -6.1476 -4.1215 -4.1215 0.4038 0.4038 0.8069 0.8069 1.1352 1.1352 2.1466 2.1466 2.8017 2.8017 3.2350 3.2350 3.7349 3.7349 k = 0.2312-0.5810-1.0573 ( 4956 PWs) bands (ev): -40.8432 -40.8432 -22.0616 -22.0616 -21.6969 -21.6969 -21.6594 -21.6594 -6.0767 -6.0767 -4.1607 -4.1607 0.4093 0.4093 0.7239 0.7239 1.2128 1.2128 2.1171 2.1171 2.7716 2.7716 3.2425 3.2425 3.7524 3.7524 k = 0.2375-0.5968-1.0858 ( 4952 PWs) bands (ev): -40.8430 -40.8430 -22.0622 -22.0622 -21.6972 -21.6972 -21.6608 -21.6608 -6.0052 -6.0052 -4.2026 -4.2026 0.4208 0.4208 0.6449 0.6449 1.2844 1.2844 2.0903 2.0903 2.7428 2.7428 3.2506 3.2506 3.7717 3.7717 k = 0.2437-0.6125-1.1144 ( 4946 PWs) bands (ev): -40.8429 -40.8429 -22.0628 -22.0628 -21.6974 -21.6974 -21.6621 -21.6621 -5.9334 -5.9334 -4.2469 -4.2469 0.4373 0.4373 0.5707 0.5707 1.3466 1.3466 2.0696 2.0696 2.7153 2.7153 3.2592 3.2592 3.7917 3.7917 k = 0.2500-0.6282-1.1430 ( 4950 PWs) bands (ev): -40.8427 -40.8427 -22.0633 -22.0633 -21.6975 -21.6975 -21.6634 -21.6634 -5.8616 -5.8616 -4.2933 -4.2933 0.4531 0.4531 0.5068 0.5068 1.3956 1.3956 2.0594 2.0594 2.6893 2.6893 3.2682 3.2682 3.8113 3.8113 k = 0.2562-0.6439-1.1716 ( 4952 PWs) bands (ev): -40.8426 -40.8426 -22.0638 -22.0638 -21.6976 -21.6976 -21.6647 -21.6647 -5.7897 -5.7897 -4.3417 -4.3417 0.4218 0.4218 0.4995 0.4995 1.4271 1.4271 2.0637 2.0637 2.6647 2.6647 3.2775 3.2775 3.8295 3.8295 k = 0.2625-0.6596-1.2001 ( 4952 PWs) bands (ev): -40.8424 -40.8424 -22.0643 -22.0643 -21.6976 -21.6976 -21.6659 -21.6659 -5.7182 -5.7182 -4.3917 -4.3917 0.3632 0.3632 0.5287 0.5287 1.4391 1.4391 2.0849 2.0849 2.6417 2.6417 3.2868 3.2868 3.8448 3.8448 k = 0.2687-0.6753-1.2287 ( 4946 PWs) bands (ev): -40.8423 -40.8423 -22.0646 -22.0646 -21.6976 -21.6976 -21.6671 -21.6671 -5.6471 -5.6471 -4.4430 -4.4430 0.3067 0.3067 0.5645 0.5645 1.4325 1.4325 2.1217 2.1217 2.6202 2.6202 3.2960 3.2960 3.8555 3.8555 k = 0.2750-0.6910-1.2573 ( 4948 PWs) bands (ev): -40.8422 -40.8422 -22.0650 -22.0650 -21.6975 -21.6975 -21.6682 -21.6682 -5.5768 -5.5768 -4.4954 -4.4954 0.2546 0.2546 0.6042 0.6042 1.4109 1.4109 2.1705 2.1705 2.6005 2.6005 3.3049 3.3049 3.8593 3.8593 k = 0.2812-0.7067-1.2859 ( 4942 PWs) bands (ev): -40.8421 -40.8421 -22.0653 -22.0653 -21.6973 -21.6973 -21.6692 -21.6692 -5.5074 -5.5074 -4.5487 -4.5487 0.2076 0.2076 0.6468 0.6468 1.3785 1.3785 2.2265 2.2265 2.5826 2.5826 3.3131 3.3131 3.8537 3.8537 k = 0.2875-0.7224-1.3144 ( 4948 PWs) bands (ev): -40.8421 -40.8421 -22.0656 -22.0656 -21.6971 -21.6971 -21.6702 -21.6702 -5.4391 -5.4391 -4.6026 -4.6026 0.1658 0.1658 0.6917 0.6917 1.3390 1.3390 2.2856 2.2856 2.5666 2.5666 3.3205 3.3205 3.8378 3.8378 k = 0.2937-0.7381-1.3430 ( 4952 PWs) bands (ev): -40.8420 -40.8420 -22.0658 -22.0658 -21.6969 -21.6969 -21.6712 -21.6712 -5.3723 -5.3723 -4.6569 -4.6569 0.1293 0.1293 0.7379 0.7379 1.2952 1.2952 2.3446 2.3446 2.5527 2.5527 3.3270 3.3270 3.8130 3.8131 k = 0.3000-0.7538-1.3716 ( 4952 PWs) bands (ev): -40.8419 -40.8419 -22.0660 -22.0660 -21.6967 -21.6967 -21.6720 -21.6720 -5.3071 -5.3071 -4.7113 -4.7113 0.0985 0.0985 0.7847 0.7847 1.2491 1.2491 2.4006 2.4006 2.5411 2.5411 3.3326 3.3326 3.7823 3.7823 k = 0.3062-0.7695-1.4002 ( 4944 PWs) bands (ev): -40.8419 -40.8419 -22.0661 -22.0661 -21.6964 -21.6964 -21.6727 -21.6727 -5.2437 -5.2437 -4.7656 -4.7656 0.0732 0.0732 0.8314 0.8314 1.2021 1.2021 2.4514 2.4514 2.5322 2.5322 3.3374 3.3374 3.7481 3.7481 k = 0.3125-0.7852-1.4287 ( 4948 PWs) bands (ev): -40.8419 -40.8419 -22.0663 -22.0663 -21.6962 -21.6962 -21.6733 -21.6733 -5.1825 -5.1825 -4.8196 -4.8196 0.0534 0.0534 0.8769 0.8769 1.1557 1.1557 2.4948 2.4948 2.5265 2.5265 3.3416 3.3416 3.7120 3.7120 k = 0.3187-0.8009-1.4573 ( 4944 PWs) bands (ev): -40.8418 -40.8418 -22.0663 -22.0663 -21.6960 -21.6960 -21.6737 -21.6737 -5.1236 -5.1236 -4.8732 -4.8732 0.0392 0.0392 0.9200 0.9200 1.1109 1.1109 2.5183 2.5183 2.5353 2.5353 3.3460 3.3460 3.6750 3.6750 k = 0.3250-0.8166-1.4859 ( 4940 PWs) bands (ev): -40.8418 -40.8418 -22.0664 -22.0664 -21.6959 -21.6959 -21.6740 -21.6740 -5.0672 -5.0672 -4.9261 -4.9261 0.0302 0.0302 0.9588 0.9588 1.0702 1.0702 2.5196 2.5196 2.5601 2.5601 3.3510 3.3510 3.6377 3.6377 k = 0.3312-0.8323-1.5145 ( 4946 PWs) bands (ev): -40.8418 -40.8418 -22.0664 -22.0664 -21.6958 -21.6958 -21.6742 -21.6742 -5.0136 -5.0136 -4.9781 -4.9781 0.0263 0.0263 0.9839 0.9839 1.0428 1.0428 2.5222 2.5222 2.5767 2.5767 3.3573 3.3573 3.6005 3.6005 k = 0.3375-0.8480-1.5430 ( 4946 PWs) bands (ev): -40.8418 -40.8418 -22.0664 -22.0664 -21.6958 -21.6958 -21.6741 -21.6741 -5.0296 -5.0296 -4.9623 -4.9623 0.0269 0.0269 0.9716 0.9716 1.0527 1.0527 2.5277 2.5277 2.5837 2.5837 3.3656 3.3656 3.5636 3.5636 k = 0.6625-0.7522-1.4864 ( 4946 PWs) bands (ev): -40.8418 -40.8418 -22.0664 -22.0664 -21.6958 -21.6958 -21.6741 -21.6741 -5.0296 -5.0296 -4.9623 -4.9623 0.0269 0.0269 0.9716 0.9716 1.0527 1.0527 2.5277 2.5277 2.5837 2.5837 3.3656 3.3656 3.5636 3.5636 k = 0.6563-0.7196-1.4864 ( 4946 PWs) bands (ev): -40.8418 -40.8418 -22.0664 -22.0664 -21.6959 -21.6959 -21.6739 -21.6739 -5.0797 -5.0797 -4.9144 -4.9144 0.0313 0.0313 0.9437 0.9437 1.0786 1.0786 2.5359 2.5359 2.5813 2.5813 3.3767 3.3767 3.5272 3.5272 k = 0.6500-0.6869-1.4864 ( 4944 PWs) bands (ev): -40.8418 -40.8418 -22.0663 -22.0663 -21.6961 -21.6961 -21.6736 -21.6736 -5.1287 -5.1287 -4.8695 -4.8695 0.0388 0.0388 0.9180 0.9180 1.1035 1.1035 2.5460 2.5460 2.5709 2.5709 3.3908 3.3908 3.4915 3.4915 k = 0.6438-0.6543-1.4864 ( 4948 PWs) bands (ev): -40.8419 -40.8419 -22.0663 -22.0663 -21.6964 -21.6964 -21.6730 -21.6730 -5.1763 -5.1763 -4.8277 -4.8277 0.0481 0.0481 0.8981 0.8981 1.1248 1.1248 2.5465 2.5465 2.5648 2.5648 3.4081 3.4081 3.4568 3.4568 k = 0.6375-0.6217-1.4864 ( 4956 PWs) bands (ev): -40.8419 -40.8419 -22.0662 -22.0662 -21.6967 -21.6967 -21.6724 -21.6724 -5.2225 -5.2225 -4.7890 -4.7890 0.0582 0.0582 0.8860 0.8860 1.1418 1.1418 2.5230 2.5230 2.5779 2.5779 3.4183 3.4183 3.4336 3.4336 k = 0.6313-0.5891-1.4864 ( 4948 PWs) bands (ev): -40.8419 -40.8419 -22.0661 -22.0661 -21.6971 -21.6971 -21.6716 -21.6716 -5.2672 -5.2672 -4.7534 -4.7534 0.0674 0.0674 0.8831 0.8831 1.1547 1.1547 2.4923 2.4923 2.5942 2.5942 3.3872 3.3872 3.4561 3.4561 k = 0.6250-0.5565-1.4864 ( 4942 PWs) bands (ev): -40.8420 -40.8420 -22.0660 -22.0660 -21.6976 -21.6976 -21.6707 -21.6707 -5.3103 -5.3103 -4.7209 -4.7209 0.0746 0.0746 0.8908 0.8908 1.1636 1.1636 2.4572 2.4572 2.6117 2.6117 3.3547 3.3547 3.4844 3.4844 k = 0.6188-0.5239-1.4864 ( 4946 PWs) bands (ev): -40.8420 -40.8420 -22.0659 -22.0659 -21.6981 -21.6981 -21.6697 -21.6697 -5.3517 -5.3517 -4.6913 -4.6913 0.0787 0.0787 0.9099 0.9099 1.1691 1.1691 2.4190 2.4190 2.6296 2.6296 3.3228 3.3228 3.5159 3.5159 k = 0.6125-0.4913-1.4864 ( 4944 PWs) bands (ev): -40.8420 -40.8420 -22.0658 -22.0658 -21.6986 -21.6986 -21.6687 -21.6687 -5.3914 -5.3914 -4.6647 -4.6647 0.0790 0.0790 0.9405 0.9405 1.1719 1.1719 2.3787 2.3787 2.6476 2.6476 3.2918 3.2918 3.5498 3.5498 k = 0.6063-0.4586-1.4864 ( 4942 PWs) bands (ev): -40.8421 -40.8421 -22.0657 -22.0657 -21.6991 -21.6991 -21.6676 -21.6676 -5.4292 -5.4292 -4.6408 -4.6408 0.0754 0.0754 0.9822 0.9822 1.1729 1.1729 2.3372 2.3372 2.6652 2.6652 3.2618 3.2618 3.5856 3.5856 k = 0.6000-0.4260-1.4864 ( 4942 PWs) bands (ev): -40.8421 -40.8421 -22.0656 -22.0656 -21.6997 -21.6997 -21.6664 -21.6664 -5.4652 -5.4652 -4.6195 -4.6195 0.0682 0.0682 1.0325 1.0325 1.1742 1.1742 2.2954 2.2954 2.6822 2.6822 3.2327 3.2327 3.6223 3.6223 k = 0.5938-0.3934-1.4864 ( 4948 PWs) bands (ev): -40.8422 -40.8422 -22.0655 -22.0655 -21.7002 -21.7002 -21.6653 -21.6653 -5.4992 -5.4992 -4.6007 -4.6007 0.0580 0.0580 1.0844 1.0844 1.1823 1.1823 2.2537 2.2537 2.6984 2.6984 3.2047 3.2047 3.6593 3.6593 k = 0.5875-0.3608-1.4864 ( 4950 PWs) bands (ev): -40.8423 -40.8423 -22.0653 -22.0653 -21.7007 -21.7007 -21.6642 -21.6642 -5.5312 -5.5312 -4.5841 -4.5841 0.0456 0.0456 1.1175 1.1175 1.2169 1.2169 2.2129 2.2129 2.7139 2.7139 3.1776 3.1776 3.6959 3.6959 k = 0.5813-0.3282-1.4864 ( 4952 PWs) bands (ev): -40.8423 -40.8423 -22.0652 -22.0652 -21.7012 -21.7012 -21.6631 -21.6631 -5.5612 -5.5612 -4.5696 -4.5696 0.0317 0.0317 1.1243 1.1243 1.2845 1.2845 2.1735 2.1735 2.7283 2.7283 3.1515 3.1515 3.7315 3.7315 k = 0.5750-0.2956-1.4864 ( 4942 PWs) bands (ev): -40.8424 -40.8424 -22.0651 -22.0651 -21.7017 -21.7017 -21.6620 -21.6620 -5.5891 -5.5891 -4.5571 -4.5571 0.0169 0.0169 1.1211 1.1211 1.3679 1.3679 2.1358 2.1358 2.7419 2.7419 3.1263 3.1263 3.7654 3.7654 k = 0.5688-0.2629-1.4864 ( 4950 PWs) bands (ev): -40.8424 -40.8424 -22.0650 -22.0650 -21.7022 -21.7022 -21.6610 -21.6610 -5.6149 -5.6149 -4.5463 -4.5463 0.0019 0.0019 1.1148 1.1148 1.4592 1.4592 2.1003 2.1003 2.7544 2.7544 3.1020 3.1020 3.7973 3.7973 k = 0.5625-0.2303-1.4864 ( 4950 PWs) bands (ev): -40.8425 -40.8425 -22.0649 -22.0649 -21.7027 -21.7027 -21.6600 -21.6600 -5.6386 -5.6386 -4.5371 -4.5371 -0.0130 -0.0130 1.1073 1.1073 1.5552 1.5552 2.0673 2.0673 2.7660 2.7660 3.0784 3.0784 3.8268 3.8268 k = 0.5563-0.1977-1.4864 ( 4950 PWs) bands (ev): -40.8425 -40.8425 -22.0649 -22.0649 -21.7031 -21.7031 -21.6591 -21.6591 -5.6601 -5.6601 -4.5292 -4.5292 -0.0273 -0.0273 1.0995 1.0995 1.6536 1.6536 2.0374 2.0374 2.7766 2.7766 3.0554 3.0554 3.8536 3.8536 k = 0.5500-0.1651-1.4864 ( 4950 PWs) bands (ev): -40.8425 -40.8425 -22.0648 -22.0648 -21.7034 -21.7034 -21.6582 -21.6582 -5.6794 -5.6794 -4.5227 -4.5227 -0.0407 -0.0407 1.0918 1.0918 1.7520 1.7520 2.0115 2.0115 2.7861 2.7861 3.0329 3.0329 3.8776 3.8776 k = 0.5438-0.1325-1.4864 ( 4952 PWs) bands (ev): -40.8426 -40.8426 -22.0647 -22.0647 -21.7038 -21.7038 -21.6574 -21.6574 -5.6965 -5.6965 -4.5172 -4.5172 -0.0530 -0.0530 1.0845 1.0845 1.8457 1.8457 1.9927 1.9927 2.7947 2.7947 3.0106 3.0106 3.8987 3.8987 k = 0.5375-0.0999-1.4864 ( 4954 PWs) bands (ev): -40.8426 -40.8426 -22.0647 -22.0647 -21.7040 -21.7040 -21.6568 -21.6568 -5.7113 -5.7113 -4.5127 -4.5127 -0.0639 -0.0639 1.0778 1.0778 1.9139 1.9139 2.0000 2.0000 2.8021 2.8021 2.9884 2.9884 3.9169 3.9169 k = 0.5313-0.0672-1.4864 ( 4956 PWs) bands (ev): -40.8426 -40.8426 -22.0646 -22.0646 -21.7043 -21.7043 -21.6562 -21.6562 -5.7239 -5.7239 -4.5091 -4.5091 -0.0734 -0.0734 1.0719 1.0719 1.9228 1.9228 2.0647 2.0647 2.8085 2.8085 2.9662 2.9662 3.9322 3.9322 k = 0.5250-0.0346-1.4864 ( 4954 PWs) bands (ev): -40.8427 -40.8427 -22.0646 -22.0646 -21.7045 -21.7045 -21.6557 -21.6557 -5.7342 -5.7342 -4.5063 -4.5063 -0.0814 -0.0814 1.0670 1.0670 1.9133 1.9133 2.1433 2.1433 2.8138 2.8138 2.9444 2.9444 3.9446 3.9446 k = 0.5188-0.0020-1.4864 ( 4960 PWs) bands (ev): -40.8427 -40.8427 -22.0645 -22.0645 -21.7047 -21.7047 -21.6553 -21.6553 -5.7423 -5.7423 -4.5042 -4.5042 -0.0876 -0.0876 1.0630 1.0630 1.9033 1.9033 2.2146 2.2146 2.8181 2.8181 2.9237 2.9237 3.9543 3.9543 k = 0.5125 0.0306-1.4864 ( 4966 PWs) bands (ev): -40.8427 -40.8427 -22.0645 -22.0645 -21.7048 -21.7048 -21.6551 -21.6551 -5.7480 -5.7480 -4.5028 -4.5028 -0.0921 -0.0921 1.0602 1.0602 1.8955 1.8955 2.2715 2.2715 2.8212 2.8212 2.9057 2.9057 3.9611 3.9611 k = 0.5063 0.0632-1.4864 ( 4962 PWs) bands (ev): -40.8427 -40.8427 -22.0645 -22.0645 -21.7048 -21.7048 -21.6549 -21.6549 -5.7514 -5.7514 -4.5019 -4.5019 -0.0948 -0.0948 1.0584 1.0584 1.8906 1.8906 2.3086 2.3086 2.8232 2.8232 2.8930 2.8930 3.9652 3.9652 k = 0.5000 0.0958-1.4864 ( 4966 PWs) bands (ev): -40.8427 -40.8427 -22.0645 -22.0645 -21.7049 -21.7049 -21.6548 -21.6548 -5.7526 -5.7526 -4.5016 -4.5016 -0.0958 -0.0958 1.0578 1.0578 1.8890 1.8890 2.3216 2.3216 2.8239 2.8239 2.8883 2.8883 3.9666 3.9666 k = 0.5000 0.0958-1.4864 ( 4966 PWs) bands (ev): -40.8427 -40.8427 -22.0645 -22.0645 -21.7049 -21.7049 -21.6548 -21.6548 -5.7526 -5.7526 -4.5016 -4.5016 -0.0958 -0.0958 1.0578 1.0578 1.8890 1.8890 2.3216 2.3216 2.8239 2.8239 2.8883 2.8883 3.9666 3.9666 k = 0.5271 0.1010-1.4769 ( 4957 PWs) bands (ev): -40.8427 -40.8427 -22.0645 -22.0645 -21.7049 -21.7049 -21.6548 -21.6548 -5.7528 -5.7528 -4.5014 -4.5014 -0.0956 -0.0956 1.0581 1.0581 1.8882 1.8882 2.3216 2.3216 2.8126 2.8126 2.8995 2.8995 3.9578 3.9578 k = 0.5542 0.1062-1.4675 ( 4961 PWs) bands (ev): -40.8427 -40.8427 -22.0645 -22.0645 -21.7049 -21.7049 -21.6548 -21.6548 -5.7534 -5.7534 -4.5009 -4.5009 -0.0953 -0.0953 1.0590 1.0590 1.8859 1.8859 2.3217 2.3217 2.7895 2.7895 2.9223 2.9223 3.9366 3.9366 k = 0.5813 0.1114-1.4580 ( 4957 PWs) bands (ev): -40.8427 -40.8427 -22.0645 -22.0645 -21.7048 -21.7048 -21.6548 -21.6548 -5.7545 -5.7545 -4.5000 -4.5000 -0.0947 -0.0947 1.0604 1.0604 1.8820 1.8820 2.3219 2.3219 2.7634 2.7634 2.9480 2.9480 3.9106 3.9106 k = 0.6084 0.1166-1.4486 ( 4957 PWs) bands (ev): -40.8427 -40.8427 -22.0645 -22.0645 -21.7048 -21.7048 -21.6548 -21.6548 -5.7560 -5.7560 -4.4987 -4.4987 -0.0939 -0.0939 1.0623 1.0623 1.8765 1.8765 2.3222 2.3222 2.7367 2.7367 2.9741 2.9741 3.8842 3.8842 k = 0.6354 0.1218-1.4391 ( 4968 PWs) bands (ev): -40.8427 -40.8427 -22.0645 -22.0645 -21.7048 -21.7048 -21.6548 -21.6548 -5.7578 -5.7578 -4.4971 -4.4971 -0.0930 -0.0930 1.0648 1.0648 1.8695 1.8695 2.3225 2.3225 2.7105 2.7105 2.9999 2.9999 3.8592 3.8592 k = 0.6625 0.1270-1.4297 ( 4962 PWs) bands (ev): -40.8427 -40.8427 -22.0645 -22.0645 -21.7048 -21.7048 -21.6548 -21.6548 -5.7601 -5.7601 -4.4952 -4.4952 -0.0918 -0.0918 1.0678 1.0678 1.8610 1.8610 2.3229 2.3229 2.6853 2.6853 3.0250 3.0250 3.8362 3.8362 k = 0.6625 0.1270-1.4297 ( 4962 PWs) bands (ev): -40.8427 -40.8427 -22.0645 -22.0645 -21.7048 -21.7048 -21.6548 -21.6548 -5.7601 -5.7601 -4.4952 -4.4952 -0.0918 -0.0918 1.0678 1.0678 1.8610 1.8610 2.3229 2.3229 2.6853 2.6853 3.0250 3.0250 3.8362 3.8362 k = 0.6589 0.1263-1.3966 ( 4966 PWs) bands (ev): -40.8428 -40.8428 -22.0643 -22.0643 -21.7047 -21.7047 -21.6547 -21.6547 -5.7785 -5.7785 -4.4795 -4.4795 -0.0955 -0.0955 1.0807 1.0807 1.8510 1.8510 2.3268 2.3268 2.6893 2.6893 3.0151 3.0151 3.8472 3.8472 k = 0.6553 0.1256-1.3636 ( 4964 PWs) bands (ev): -40.8428 -40.8428 -22.0642 -22.0642 -21.7044 -21.7044 -21.6545 -21.6545 -5.8069 -5.8069 -4.4555 -4.4555 -0.1001 -0.1001 1.1006 1.1006 1.8305 1.8305 2.3332 2.3332 2.6960 2.6960 3.0042 3.0042 3.8578 3.8578 k = 0.6517 0.1249-1.3306 ( 4968 PWs) bands (ev): -40.8429 -40.8429 -22.0639 -22.0639 -21.7041 -21.7041 -21.6543 -21.6543 -5.8441 -5.8441 -4.4246 -4.4246 -0.1049 -0.1049 1.1266 1.1266 1.8005 1.8005 2.3419 2.3419 2.7046 2.7046 2.9929 2.9929 3.8675 3.8675 k = 0.6481 0.1242-1.2975 ( 4956 PWs) bands (ev): -40.8429 -40.8429 -22.0636 -22.0636 -21.7037 -21.7037 -21.6540 -21.6540 -5.8885 -5.8885 -4.3884 -4.3884 -0.1090 -0.1090 1.1575 1.1575 1.7623 1.7623 2.3529 2.3529 2.7141 2.7141 2.9824 2.9824 3.8765 3.8765 k = 0.6445 0.1235-1.2645 ( 4963 PWs) bands (ev): -40.8430 -40.8430 -22.0632 -22.0632 -21.7033 -21.7033 -21.6536 -21.6536 -5.9388 -5.9388 -4.3484 -4.3484 -0.1117 -0.1117 1.1917 1.1917 1.7175 1.7175 2.3662 2.3662 2.7234 2.7234 2.9739 2.9739 3.8846 3.8846 k = 0.6409 0.1228-1.2315 ( 4958 PWs) bands (ev): -40.8431 -40.8431 -22.0627 -22.0627 -21.7027 -21.7027 -21.6532 -21.6532 -5.9937 -5.9937 -4.3061 -4.3061 -0.1120 -0.1120 1.2271 1.2271 1.6684 1.6684 2.3818 2.3818 2.7314 2.7314 2.9688 2.9688 3.8919 3.8919 k = 0.6373 0.1221-1.1985 ( 4962 PWs) bands (ev): -40.8433 -40.8433 -22.0622 -22.0622 -21.7022 -21.7022 -21.6526 -21.6526 -6.0520 -6.0520 -4.2628 -4.2628 -0.1092 -0.1092 1.2605 1.2605 1.6177 1.6177 2.3997 2.3997 2.7376 2.7376 2.9686 2.9686 3.8987 3.8987 k = 0.6336 0.1214-1.1654 ( 4972 PWs) bands (ev): -40.8434 -40.8434 -22.0617 -22.0617 -21.7015 -21.7015 -21.6521 -21.6521 -6.1129 -6.1129 -4.2195 -4.2195 -0.1025 -0.1025 1.2871 1.2871 1.5701 1.5701 2.4198 2.4198 2.7420 2.7420 2.9741 2.9741 3.9052 3.9052 k = 0.6300 0.1208-1.1324 ( 4959 PWs) bands (ev): -40.8435 -40.8435 -22.0610 -22.0610 -21.7007 -21.7007 -21.6514 -21.6514 -6.1755 -6.1755 -4.1772 -4.1772 -0.0915 -0.0915 1.2982 1.2982 1.5339 1.5339 2.4420 2.4420 2.7457 2.7457 2.9854 2.9854 3.9119 3.9119 k = 0.6264 0.1201-1.0994 ( 4967 PWs) bands (ev): -40.8437 -40.8437 -22.0603 -22.0603 -21.7000 -21.7000 -21.6507 -21.6507 -6.2393 -6.2393 -4.1367 -4.1367 -0.0758 -0.0758 1.2843 1.2843 1.5182 1.5182 2.4664 2.4664 2.7503 2.7503 3.0022 3.0022 3.9189 3.9189 k = 0.6228 0.1194-1.0663 ( 4963 PWs) bands (ev): -40.8439 -40.8439 -22.0596 -22.0596 -21.6991 -21.6991 -21.6500 -21.6500 -6.3037 -6.3037 -4.0986 -4.0986 -0.0551 -0.0551 1.2460 1.2460 1.5220 1.5220 2.4929 2.4929 2.7579 2.7579 3.0237 3.0237 3.9265 3.9265 k = 0.6192 0.1187-1.0333 ( 4961 PWs) bands (ev): -40.8441 -40.8441 -22.0589 -22.0589 -21.6983 -21.6983 -21.6491 -21.6491 -6.3683 -6.3683 -4.0634 -4.0634 -0.0295 -0.0295 1.1934 1.1934 1.5348 1.5348 2.5214 2.5214 2.7702 2.7702 3.0493 3.0493 3.9347 3.9347 k = 0.6156 0.1180-1.0003 ( 4961 PWs) bands (ev): -40.8443 -40.8443 -22.0581 -22.0581 -21.6973 -21.6973 -21.6482 -21.6482 -6.4327 -6.4327 -4.0315 -4.0315 0.0005 0.0005 1.1353 1.1353 1.5483 1.5483 2.5520 2.5520 2.7887 2.7887 3.0785 3.0785 3.9435 3.9435 k = 0.6120 0.1173-0.9672 ( 4955 PWs) bands (ev): -40.8445 -40.8445 -22.0572 -22.0572 -21.6964 -21.6964 -21.6472 -21.6472 -6.4966 -6.4966 -4.0030 -4.0030 0.0342 0.0342 1.0767 1.0767 1.5581 1.5581 2.5847 2.5847 2.8143 2.8143 3.1108 3.1108 3.9525 3.9525 k = 0.6084 0.1166-0.9342 ( 4943 PWs) bands (ev): -40.8447 -40.8447 -22.0563 -22.0563 -21.6954 -21.6954 -21.6461 -21.6461 -6.5598 -6.5598 -3.9783 -3.9783 0.0702 0.0702 1.0212 1.0212 1.5623 1.5623 2.6194 2.6194 2.8471 2.8471 3.1462 3.1462 3.9612 3.9612 k = 0.6047 0.1159-0.9012 ( 4946 PWs) bands (ev): -40.8449 -40.8449 -22.0555 -22.0555 -21.6945 -21.6945 -21.6450 -21.6450 -6.6220 -6.6220 -3.9572 -3.9572 0.1062 0.1062 0.9723 0.9723 1.5604 1.5604 2.6562 2.6562 2.8867 2.8867 3.1844 3.1844 3.9684 3.9684 k = 0.6011 0.1152-0.8682 ( 4944 PWs) bands (ev): -40.8451 -40.8451 -22.0546 -22.0546 -21.6935 -21.6935 -21.6438 -21.6438 -6.6831 -6.6831 -3.9399 -3.9399 0.1391 0.1391 0.9338 0.9338 1.5524 1.5524 2.6950 2.6950 2.9323 2.9323 3.2255 3.2255 3.9729 3.9729 k = 0.5975 0.1145-0.8351 ( 4946 PWs) bands (ev): -40.8454 -40.8454 -22.0537 -22.0537 -21.6925 -21.6925 -21.6425 -21.6425 -6.7428 -6.7428 -3.9261 -3.9261 0.1647 0.1647 0.9103 0.9103 1.5391 1.5391 2.7357 2.7357 2.9825 2.9825 3.2697 3.2697 3.9735 3.9735 k = 0.5939 0.1138-0.8021 ( 4943 PWs) bands (ev): -40.8456 -40.8456 -22.0528 -22.0528 -21.6915 -21.6915 -21.6412 -21.6412 -6.8011 -6.8011 -3.9158 -3.9158 0.1785 0.1785 0.9063 0.9063 1.5211 1.5211 2.7783 2.7783 3.0360 3.0360 3.3168 3.3168 3.9698 3.9698 k = 0.5903 0.1131-0.7691 ( 4941 PWs) bands (ev): -40.8458 -40.8458 -22.0518 -22.0518 -21.6905 -21.6905 -21.6399 -21.6399 -6.8579 -6.8579 -3.9086 -3.9086 0.1776 0.1776 0.9250 0.9250 1.4995 1.4995 2.8227 2.8227 3.0914 3.0914 3.3669 3.3669 3.9620 3.9620 k = 0.5867 0.1124-0.7360 ( 4937 PWs) bands (ev): -40.8461 -40.8461 -22.0509 -22.0509 -21.6896 -21.6896 -21.6385 -21.6385 -6.9129 -6.9129 -3.9044 -3.9044 0.1616 0.1616 0.9665 0.9665 1.4750 1.4750 2.8687 2.8687 3.1473 3.1473 3.4199 3.4199 3.9512 3.9512 k = 0.5831 0.1118-0.7030 ( 4939 PWs) bands (ev): -40.8463 -40.8463 -22.0500 -22.0500 -21.6886 -21.6886 -21.6370 -21.6370 -6.9662 -6.9662 -3.9028 -3.9028 0.1330 0.1330 1.0280 1.0280 1.4485 1.4485 2.9161 2.9161 3.2026 3.2026 3.4753 3.4753 3.9386 3.9386 k = 0.5795 0.1111-0.6700 ( 4942 PWs) bands (ev): -40.8466 -40.8466 -22.0491 -22.0491 -21.6877 -21.6877 -21.6356 -21.6356 -7.0177 -7.0177 -3.9036 -3.9036 0.0951 0.0951 1.1058 1.1058 1.4210 1.4210 2.9649 2.9649 3.2567 3.2567 3.5322 3.5322 3.9251 3.9251 k = 0.5758 0.1104-0.6369 ( 4939 PWs) bands (ev): -40.8468 -40.8468 -22.0482 -22.0482 -21.6868 -21.6868 -21.6341 -21.6341 -7.0673 -7.0673 -3.9065 -3.9065 0.0512 0.0512 1.1953 1.1953 1.3941 1.3941 3.0150 3.0150 3.3091 3.3091 3.5894 3.5894 3.9121 3.9121 k = 0.5722 0.1097-0.6039 ( 4936 PWs) bands (ev): -40.8470 -40.8470 -22.0473 -22.0473 -21.6859 -21.6859 -21.6325 -21.6325 -7.1148 -7.1148 -3.9111 -3.9111 0.0039 0.0039 1.2860 1.2860 1.3760 1.3760 3.0661 3.0661 3.3596 3.3596 3.6448 3.6448 3.9011 3.9011 k = 0.5686 0.1090-0.5709 ( 4924 PWs) bands (ev): -40.8473 -40.8473 -22.0465 -22.0465 -21.6851 -21.6851 -21.6310 -21.6310 -7.1603 -7.1603 -3.9172 -3.9172 -0.0452 -0.0452 1.3136 1.3136 1.4291 1.4291 3.1181 3.1181 3.4082 3.4082 3.6953 3.6953 3.8948 3.8948 k = 0.5650 0.1083-0.5379 ( 4925 PWs) bands (ev): -40.8475 -40.8475 -22.0456 -22.0456 -21.6843 -21.6843 -21.6295 -21.6295 -7.2038 -7.2038 -3.9246 -3.9246 -0.0947 -0.0947 1.2914 1.2914 1.5391 1.5391 3.1709 3.1709 3.4549 3.4549 3.7356 3.7356 3.8981 3.8981 k = 0.5614 0.1076-0.5048 ( 4923 PWs) bands (ev): -40.8477 -40.8477 -22.0449 -22.0449 -21.6835 -21.6835 -21.6279 -21.6279 -7.2451 -7.2451 -3.9329 -3.9329 -0.1437 -0.1437 1.2642 1.2642 1.6599 1.6599 3.2241 3.2241 3.4996 3.4996 3.7594 3.7594 3.9170 3.9170 k = 0.5578 0.1069-0.4718 ( 4918 PWs) bands (ev): -40.8480 -40.8480 -22.0441 -22.0441 -21.6828 -21.6828 -21.6264 -21.6264 -7.2842 -7.2842 -3.9420 -3.9420 -0.1916 -0.1916 1.2366 1.2366 1.7860 1.7860 3.2776 3.2776 3.5422 3.5422 3.7672 3.7672 3.9513 3.9513 k = 0.5542 0.1062-0.4388 ( 4928 PWs) bands (ev): -40.8482 -40.8482 -22.0434 -22.0434 -21.6821 -21.6821 -21.6250 -21.6250 -7.3211 -7.3211 -3.9515 -3.9515 -0.2378 -0.2378 1.2097 1.2097 1.9158 1.9158 3.3310 3.3310 3.5825 3.5825 3.7661 3.7661 3.9942 3.9942 k = 0.5506 0.1055-0.4057 ( 4923 PWs) bands (ev): -40.8484 -40.8484 -22.0427 -22.0427 -21.6815 -21.6815 -21.6235 -21.6235 -7.3558 -7.3558 -3.9613 -3.9613 -0.2820 -0.2820 1.1837 1.1837 2.0480 2.0480 3.3841 3.3841 3.6197 3.6197 3.7625 3.7625 4.0403 4.0403 k = 0.5470 0.1048-0.3727 ( 4925 PWs) bands (ev): -40.8486 -40.8486 -22.0420 -22.0420 -21.6809 -21.6809 -21.6221 -21.6221 -7.3881 -7.3881 -3.9711 -3.9711 -0.3240 -0.3240 1.1590 1.1590 2.1817 2.1817 3.4364 3.4364 3.6525 3.6525 3.7605 3.7605 4.0872 4.0872 k = 0.5433 0.1041-0.3397 ( 4916 PWs) bands (ev): -40.8488 -40.8488 -22.0414 -22.0414 -21.6803 -21.6803 -21.6208 -21.6208 -7.4182 -7.4182 -3.9809 -3.9809 -0.3634 -0.3634 1.1356 1.1356 2.3157 2.3157 3.4873 3.4873 3.6784 3.6784 3.7644 3.7644 4.1283 4.1338 k = 0.5397 0.1034-0.3066 ( 4915 PWs) bands (ev): -40.8489 -40.8489 -22.0408 -22.0408 -21.6798 -21.6798 -21.6196 -21.6196 -7.4460 -7.4460 -3.9905 -3.9905 -0.4002 -0.4002 1.1138 1.1138 2.4488 2.4488 3.5360 3.5360 3.6953 3.6953 3.7774 3.7774 4.0945 4.0945 k = 0.5361 0.1028-0.2736 ( 4909 PWs) bands (ev): -40.8491 -40.8491 -22.0403 -22.0403 -21.6793 -21.6793 -21.6184 -21.6184 -7.4714 -7.4714 -3.9996 -3.9996 -0.4342 -0.4342 1.0936 1.0936 2.5798 2.5798 3.5809 3.5809 3.7064 3.7064 3.7982 3.7982 4.0698 4.0698 k = 0.5325 0.1021-0.2406 ( 4911 PWs) bands (ev): -40.8492 -40.8492 -22.0398 -22.0398 -21.6788 -21.6788 -21.6173 -21.6173 -7.4944 -7.4944 -4.0082 -4.0082 -0.4651 -0.4651 1.0751 1.0751 2.7070 2.7070 3.6194 3.6194 3.7190 3.7190 3.8222 3.8222 4.0473 4.0473 k = 0.5289 0.1014-0.2076 ( 4912 PWs) bands (ev): -40.8494 -40.8494 -22.0394 -22.0394 -21.6785 -21.6785 -21.6163 -21.6163 -7.5150 -7.5150 -4.0162 -4.0162 -0.4931 -0.4931 1.0584 1.0584 2.8283 2.8283 3.6480 3.6480 3.7400 3.7400 3.8462 3.8462 4.0271 4.0271 k = 0.5253 0.1007-0.1745 ( 4912 PWs) bands (ev): -40.8495 -40.8495 -22.0390 -22.0390 -21.6781 -21.6781 -21.6154 -21.6154 -7.5333 -7.5333 -4.0235 -4.0235 -0.5179 -0.5179 1.0436 1.0436 2.9415 2.9415 3.6678 3.6678 3.7702 3.7702 3.8688 3.8688 4.0092 4.0092 k = 0.5217 0.1000-0.1415 ( 4906 PWs) bands (ev): -40.8496 -40.8496 -22.0387 -22.0387 -21.6778 -21.6778 -21.6146 -21.6146 -7.5491 -7.5491 -4.0300 -4.0300 -0.5396 -0.5396 1.0306 1.0306 3.0434 3.0434 3.6840 3.6840 3.8054 3.8054 3.8891 3.8891 3.9936 3.9936 k = 0.5181 0.0993-0.1085 ( 4902 PWs) bands (ev): -40.8497 -40.8497 -22.0384 -22.0384 -21.6776 -21.6776 -21.6139 -21.6139 -7.5626 -7.5626 -4.0356 -4.0356 -0.5580 -0.5580 1.0196 1.0196 3.1311 3.1311 3.7010 3.7010 3.8416 3.8416 3.9067 3.9067 3.9805 3.9805 k = 0.5144 0.0986-0.0754 ( 4903 PWs) bands (ev): -40.8497 -40.8497 -22.0381 -22.0381 -21.6773 -21.6773 -21.6133 -21.6133 -7.5736 -7.5736 -4.0402 -4.0402 -0.5731 -0.5731 1.0105 1.0105 3.2020 3.2020 3.7199 3.7199 3.8769 3.8769 3.9212 3.9212 3.9700 3.9700 k = 0.5108 0.0979-0.0424 ( 4896 PWs) bands (ev): -40.8498 -40.8498 -22.0379 -22.0379 -21.6772 -21.6772 -21.6128 -21.6128 -7.5821 -7.5821 -4.0439 -4.0439 -0.5849 -0.5849 1.0034 1.0034 3.2550 3.2550 3.7395 3.7395 3.9093 3.9093 3.9322 3.9322 3.9623 3.9623 k = 0.5072 0.0972-0.0094 ( 4890 PWs) bands (ev): -40.8498 -40.8498 -22.0378 -22.0378 -21.6771 -21.6771 -21.6125 -21.6125 -7.5882 -7.5882 -4.0465 -4.0465 -0.5933 -0.5933 0.9983 0.9983 3.2907 3.2907 3.7568 3.7568 3.9358 3.9358 3.9396 3.9396 3.9581 3.9581 k = 0.5036 0.0965 0.0237 ( 4880 PWs) bands (ev): -40.8499 -40.8499 -22.0377 -22.0377 -21.6770 -21.6770 -21.6123 -21.6123 -7.5919 -7.5919 -4.0481 -4.0481 -0.5984 -0.5984 0.9953 0.9953 3.3110 3.3110 3.7686 3.7686 3.9413 3.9413 3.9533 3.9533 3.9589 3.9589 k = 0.5000 0.0958 0.0567 ( 4878 PWs) bands (ev): -40.8499 -40.8499 -22.0377 -22.0377 -21.6769 -21.6769 -21.6122 -21.6122 -7.5931 -7.5931 -4.0487 -4.0487 -0.6001 -0.6001 0.9943 0.9943 3.3176 3.3176 3.7728 3.7728 3.9417 3.9417 3.9556 3.9556 3.9634 3.9634 k = 0.5000-1.2564-0.7432 ( 4952 PWs) bands (ev): -40.8427 -40.8427 -22.0645 -22.0645 -21.7048 -21.7048 -21.6548 -21.6548 -5.7528 -5.7528 -4.5014 -4.5014 -0.0688 -0.0688 1.0762 1.0762 1.7735 1.7735 2.3206 2.3206 2.5201 2.5201 3.2108 3.2108 3.7036 3.7036 k = 0.5296-1.2477-0.7380 ( 4952 PWs) bands (ev): -40.8427 -40.8427 -22.0645 -22.0645 -21.7048 -21.7048 -21.6548 -21.6548 -5.7529 -5.7529 -4.5013 -4.5013 -0.0691 -0.0691 1.0761 1.0761 1.7746 1.7746 2.3207 2.3207 2.5216 2.5216 3.2091 3.2091 3.7045 3.7045 k = 0.5591-1.2390-0.7329 ( 4953 PWs) bands (ev): -40.8427 -40.8427 -22.0645 -22.0645 -21.7048 -21.7048 -21.6548 -21.6548 -5.7531 -5.7531 -4.5012 -4.5012 -0.0699 -0.0699 1.0757 1.0757 1.7778 1.7778 2.3207 2.3207 2.5261 2.5261 3.2040 3.2040 3.7071 3.7071 k = 0.5887-1.2303-0.7277 ( 4960 PWs) bands (ev): -40.8427 -40.8427 -22.0645 -22.0645 -21.7049 -21.7049 -21.6548 -21.6548 -5.7534 -5.7534 -4.5009 -4.5009 -0.0713 -0.0713 1.0751 1.0751 1.7831 1.7831 2.3208 2.3208 2.5334 2.5334 3.1956 3.1956 3.7115 3.7115 k = 0.6182-1.2216-0.7226 ( 4958 PWs) bands (ev): -40.8427 -40.8427 -22.0645 -22.0645 -21.7048 -21.7048 -21.6548 -21.6548 -5.7538 -5.7538 -4.5006 -4.5006 -0.0732 -0.0732 1.0744 1.0744 1.7901 1.7901 2.3209 2.3209 2.5436 2.5436 3.1839 3.1839 3.7180 3.7180 k = 0.6478-1.2129-0.7174 ( 4952 PWs) bands (ev): -40.8427 -40.8427 -22.0645 -22.0645 -21.7048 -21.7048 -21.6548 -21.6548 -5.7543 -5.7543 -4.5001 -4.5001 -0.0755 -0.0755 1.0735 1.0735 1.7987 1.7987 2.3211 2.3211 2.5566 2.5566 3.1690 3.1690 3.7267 3.7267 k = 0.6773-1.2042-0.7123 ( 4952 PWs) bands (ev): -40.8427 -40.8427 -22.0645 -22.0645 -21.7048 -21.7048 -21.6548 -21.6548 -5.7550 -5.7550 -4.4995 -4.4995 -0.0781 -0.0781 1.0725 1.0725 1.8086 1.8086 2.3213 2.3213 2.5723 2.5723 3.1511 3.1511 3.7377 3.7377 k = 0.7069-1.1955-0.7071 ( 4952 PWs) bands (ev): -40.8427 -40.8427 -22.0645 -22.0645 -21.7048 -21.7048 -21.6548 -21.6548 -5.7558 -5.7558 -4.4989 -4.4989 -0.0809 -0.0809 1.0715 1.0715 1.8192 1.8192 2.3216 2.3216 2.5905 2.5905 3.1304 3.1304 3.7515 3.7515 k = 0.7364-1.1867-0.7020 ( 4951 PWs) bands (ev): -40.8427 -40.8427 -22.0645 -22.0645 -21.7048 -21.7048 -21.6548 -21.6548 -5.7567 -5.7567 -4.4981 -4.4981 -0.0837 -0.0837 1.0704 1.0704 1.8303 1.8303 2.3219 2.3219 2.6110 2.6110 3.1071 3.1071 3.7680 3.7680 k = 0.7660-1.1780-0.6968 ( 4950 PWs) bands (ev): -40.8427 -40.8427 -22.0644 -22.0644 -21.7048 -21.7048 -21.6548 -21.6548 -5.7577 -5.7577 -4.4972 -4.4972 -0.0866 -0.0866 1.0694 1.0694 1.8412 1.8412 2.3222 2.3222 2.6338 2.6338 3.0815 3.0815 3.7876 3.7876 k = 0.7955-1.1693-0.6916 ( 4959 PWs) bands (ev): -40.8427 -40.8427 -22.0645 -22.0645 -21.7048 -21.7048 -21.6548 -21.6548 -5.7589 -5.7589 -4.4962 -4.4962 -0.0893 -0.0893 1.0685 1.0685 1.8516 1.8516 2.3225 2.3225 2.6587 2.6587 3.0540 3.0540 3.8103 3.8103 k = 0.8251-1.1606-0.6865 ( 4962 PWs) bands (ev): -40.8427 -40.8427 -22.0645 -22.0645 -21.7048 -21.7048 -21.6548 -21.6548 -5.7601 -5.7601 -4.4952 -4.4952 -0.0918 -0.0918 1.0678 1.0678 1.8610 1.8610 2.3229 2.3229 2.6853 2.6853 3.0250 3.0250 3.8362 3.8362 Writing output data file CaGe2.save init_run : 0.48s CPU 0.79s WALL ( 1 calls) electrons : 349.36s CPU 352.38s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.09s WALL ( 1 calls) potinit : 0.09s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 349.35s CPU 352.37s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.02s WALL ( 1 calls) newd : 0.04s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 294 calls) cegterg : 326.90s CPU 328.73s WALL ( 665 calls) Called by sum_band: Called by *egterg: h_psi : 301.58s CPU 303.00s WALL ( 11432 calls) s_psi : 1.53s CPU 1.56s WALL ( 11432 calls) g_psi : 0.21s CPU 0.20s WALL ( 10473 calls) cdiaghg : 33.25s CPU 33.70s WALL ( 10767 calls) cegterg:over : 3.34s CPU 3.53s WALL ( 10473 calls) cegterg:upda : 4.47s CPU 4.46s WALL ( 10473 calls) cegterg:last : 1.45s CPU 1.45s WALL ( 1711 calls) cdiaghg:chol : 1.96s CPU 2.04s WALL ( 10767 calls) cdiaghg:inve : 0.64s CPU 0.63s WALL ( 10767 calls) cdiaghg:para : 2.19s CPU 2.16s WALL ( 21534 calls) Called by h_psi: h_psi:vloc : 297.28s CPU 298.78s WALL ( 11432 calls) h_psi:vnl : 4.15s CPU 4.06s WALL ( 11432 calls) add_vuspsi : 2.04s CPU 1.99s WALL ( 11432 calls) General routines calbec : 2.07s CPU 2.04s WALL ( 11432 calls) fft : 0.02s CPU 0.02s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 276.83s CPU 278.82s WALL ( 548776 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.11s CPU 0.18s WALL ( 588 calls) Parallel routines fft_scatter : 43.22s CPU 43.27s WALL ( 548799 calls) PWSCF : 5m58.68s CPU 6m24.49s WALL This run was terminated on: 16:51:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=