Program PWSCF v.5.1.1 starts on 8Oct2015 at 16:37:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Li2MgSi.save/ file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 42 11 1250 1250 182 Max 43 43 12 1254 1254 187 Sum 2029 2029 571 60039 60039 8873 bravais-lattice index = 14 lattice parameter (alat) = 8.4504 a.u. unit-cell volume = 426.6896 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 411.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.450370 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Li read from file: /home/autes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Mg read from file: /home/autes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 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 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 Li 3.00 6.94100 Li( 1.00) Mg 10.00 24.30500 Mg( 1.00) Si 4.00 28.08550 Si( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 334 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 2) = ( 0.0100000 -0.0057735 0.0081650), wk = 0.0029940 k( 3) = ( 0.0200000 -0.0115470 0.0163299), wk = 0.0029940 k( 4) = ( 0.0300000 -0.0173205 0.0244949), wk = 0.0029940 k( 5) = ( 0.0400000 -0.0230940 0.0326599), wk = 0.0029940 k( 6) = ( 0.0500000 -0.0288675 0.0408248), wk = 0.0029940 k( 7) = ( 0.0600000 -0.0346410 0.0489898), wk = 0.0029940 k( 8) = ( 0.0700000 -0.0404145 0.0571548), wk = 0.0029940 k( 9) = ( 0.0800000 -0.0461880 0.0653197), wk = 0.0029940 k( 10) = ( 0.0900000 -0.0519615 0.0734847), wk = 0.0029940 k( 11) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0029940 k( 12) = ( 0.1100000 -0.0635085 0.0898146), wk = 0.0029940 k( 13) = ( 0.1200000 -0.0692820 0.0979796), wk = 0.0029940 k( 14) = ( 0.1300000 -0.0750555 0.1061446), wk = 0.0029940 k( 15) = ( 0.1400000 -0.0808290 0.1143095), wk = 0.0029940 k( 16) = ( 0.1500000 -0.0866025 0.1224745), wk = 0.0029940 k( 17) = ( 0.1600000 -0.0923760 0.1306395), wk = 0.0029940 k( 18) = ( 0.1700000 -0.0981495 0.1388044), wk = 0.0029940 k( 19) = ( 0.1800000 -0.1039230 0.1469694), wk = 0.0029940 k( 20) = ( 0.1900000 -0.1096966 0.1551344), wk = 0.0029940 k( 21) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0029940 k( 22) = ( 0.2100000 -0.1212436 0.1714643), wk = 0.0029940 k( 23) = ( 0.2200000 -0.1270171 0.1796292), wk = 0.0029940 k( 24) = ( 0.2300000 -0.1327906 0.1877942), wk = 0.0029940 k( 25) = ( 0.2400000 -0.1385641 0.1959592), wk = 0.0029940 k( 26) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0029940 k( 27) = ( 0.2600000 -0.1501111 0.2122891), wk = 0.0029940 k( 28) = ( 0.2700000 -0.1558846 0.2204541), wk = 0.0029940 k( 29) = ( 0.2800000 -0.1616581 0.2286190), wk = 0.0029940 k( 30) = ( 0.2900000 -0.1674316 0.2367840), wk = 0.0029940 k( 31) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0029940 k( 32) = ( 0.3100000 -0.1789786 0.2531139), wk = 0.0029940 k( 33) = ( 0.3200000 -0.1847521 0.2612789), wk = 0.0029940 k( 34) = ( 0.3300000 -0.1905256 0.2694439), wk = 0.0029940 k( 35) = ( 0.3400000 -0.1962991 0.2776088), wk = 0.0029940 k( 36) = ( 0.3500000 -0.2020726 0.2857738), wk = 0.0029940 k( 37) = ( 0.3600000 -0.2078461 0.2939388), wk = 0.0029940 k( 38) = ( 0.3700000 -0.2136196 0.3021037), wk = 0.0029940 k( 39) = ( 0.3800000 -0.2193931 0.3102687), wk = 0.0029940 k( 40) = ( 0.3900000 -0.2251666 0.3184337), wk = 0.0029940 k( 41) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0029940 k( 42) = ( 0.4100000 -0.2367136 0.3347636), wk = 0.0029940 k( 43) = ( 0.4200000 -0.2424871 0.3429286), wk = 0.0029940 k( 44) = ( 0.4300000 -0.2482606 0.3510935), wk = 0.0029940 k( 45) = ( 0.4400000 -0.2540341 0.3592585), wk = 0.0029940 k( 46) = ( 0.4500000 -0.2598076 0.3674235), wk = 0.0029940 k( 47) = ( 0.4600000 -0.2655811 0.3755884), wk = 0.0029940 k( 48) = ( 0.4700000 -0.2713546 0.3837534), wk = 0.0029940 k( 49) = ( 0.4800000 -0.2771281 0.3919184), wk = 0.0029940 k( 50) = ( 0.4900000 -0.2829016 0.4000833), wk = 0.0029940 k( 51) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029940 k( 52) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029940 k( 53) = ( 0.5000000 -0.2771281 0.4164133), wk = 0.0029940 k( 54) = ( 0.5000000 -0.2655811 0.4245782), wk = 0.0029940 k( 55) = ( 0.5000000 -0.2540341 0.4327432), wk = 0.0029940 k( 56) = ( 0.5000000 -0.2424871 0.4409082), wk = 0.0029940 k( 57) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0029940 k( 58) = ( 0.5000000 -0.2193931 0.4572381), wk = 0.0029940 k( 59) = ( 0.5000000 -0.2078461 0.4654031), wk = 0.0029940 k( 60) = ( 0.5000000 -0.1962991 0.4735680), wk = 0.0029940 k( 61) = ( 0.5000000 -0.1847521 0.4817330), wk = 0.0029940 k( 62) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0029940 k( 63) = ( 0.5000000 -0.1616581 0.4980629), wk = 0.0029940 k( 64) = ( 0.5000000 -0.1501111 0.5062279), wk = 0.0029940 k( 65) = ( 0.5000000 -0.1385641 0.5143928), wk = 0.0029940 k( 66) = ( 0.5000000 -0.1270171 0.5225578), wk = 0.0029940 k( 67) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0029940 k( 68) = ( 0.5000000 -0.1039230 0.5388877), wk = 0.0029940 k( 69) = ( 0.5000000 -0.0923760 0.5470527), wk = 0.0029940 k( 70) = ( 0.5000000 -0.0808290 0.5552177), wk = 0.0029940 k( 71) = ( 0.5000000 -0.0692820 0.5633826), wk = 0.0029940 k( 72) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0029940 k( 73) = ( 0.5000000 -0.0461880 0.5797126), wk = 0.0029940 k( 74) = ( 0.5000000 -0.0346410 0.5878775), wk = 0.0029940 k( 75) = ( 0.5000000 -0.0230940 0.5960425), wk = 0.0029940 k( 76) = ( 0.5000000 -0.0115470 0.6042075), wk = 0.0029940 k( 77) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029940 k( 78) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029940 k( 79) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0029940 k( 80) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0029940 k( 81) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0029940 k( 82) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0029940 k( 83) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0029940 k( 84) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0029940 k( 85) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0029940 k( 86) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0029940 k( 87) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0029940 k( 88) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0029940 k( 89) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0029940 k( 90) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0029940 k( 91) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0029940 k( 92) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0029940 k( 93) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0029940 k( 94) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0029940 k( 95) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0029940 k( 96) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029940 k( 97) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029940 k( 98) = ( 0.3679245 0.2124213 0.6008182), wk = 0.0029940 k( 99) = ( 0.3608491 0.2083363 0.5892640), wk = 0.0029940 k( 100) = ( 0.3537736 0.2042513 0.5777098), wk = 0.0029940 k( 101) = ( 0.3466981 0.2001662 0.5661557), wk = 0.0029940 k( 102) = ( 0.3396226 0.1960812 0.5546014), wk = 0.0029940 k( 103) = ( 0.3325472 0.1919962 0.5430473), wk = 0.0029940 k( 104) = ( 0.3254717 0.1879112 0.5314931), wk = 0.0029940 k( 105) = ( 0.3183962 0.1838261 0.5199389), wk = 0.0029940 k( 106) = ( 0.3113207 0.1797411 0.5083847), wk = 0.0029940 k( 107) = ( 0.3042453 0.1756561 0.4968305), wk = 0.0029940 k( 108) = ( 0.2971698 0.1715711 0.4852763), wk = 0.0029940 k( 109) = ( 0.2900943 0.1674860 0.4737221), wk = 0.0029940 k( 110) = ( 0.2830189 0.1634010 0.4621679), wk = 0.0029940 k( 111) = ( 0.2759434 0.1593160 0.4506137), wk = 0.0029940 k( 112) = ( 0.2688679 0.1552310 0.4390595), wk = 0.0029940 k( 113) = ( 0.2617925 0.1511459 0.4275053), wk = 0.0029940 k( 114) = ( 0.2547170 0.1470609 0.4159511), wk = 0.0029940 k( 115) = ( 0.2476415 0.1429759 0.4043969), wk = 0.0029940 k( 116) = ( 0.2405660 0.1388909 0.3928427), wk = 0.0029940 k( 117) = ( 0.2334906 0.1348058 0.3812885), wk = 0.0029940 k( 118) = ( 0.2264151 0.1307208 0.3697343), wk = 0.0029940 k( 119) = ( 0.2193396 0.1266358 0.3581801), wk = 0.0029940 k( 120) = ( 0.2122642 0.1225508 0.3466259), wk = 0.0029940 k( 121) = ( 0.2051887 0.1184657 0.3350717), wk = 0.0029940 k( 122) = ( 0.1981132 0.1143807 0.3235175), wk = 0.0029940 k( 123) = ( 0.1910377 0.1102957 0.3119633), wk = 0.0029940 k( 124) = ( 0.1839623 0.1062107 0.3004091), wk = 0.0029940 k( 125) = ( 0.1768868 0.1021256 0.2888549), wk = 0.0029940 k( 126) = ( 0.1698113 0.0980406 0.2773007), wk = 0.0029940 k( 127) = ( 0.1627358 0.0939556 0.2657465), wk = 0.0029940 k( 128) = ( 0.1556604 0.0898706 0.2541923), wk = 0.0029940 k( 129) = ( 0.1485849 0.0857855 0.2426381), wk = 0.0029940 k( 130) = ( 0.1415094 0.0817005 0.2310839), wk = 0.0029940 k( 131) = ( 0.1344340 0.0776155 0.2195297), wk = 0.0029940 k( 132) = ( 0.1273585 0.0735305 0.2079755), wk = 0.0029940 k( 133) = ( 0.1202830 0.0694454 0.1964213), wk = 0.0029940 k( 134) = ( 0.1132076 0.0653604 0.1848671), wk = 0.0029940 k( 135) = ( 0.1061321 0.0612754 0.1733129), wk = 0.0029940 k( 136) = ( 0.0990566 0.0571904 0.1617588), wk = 0.0029940 k( 137) = ( 0.0919811 0.0531053 0.1502046), wk = 0.0029940 k( 138) = ( 0.0849057 0.0490203 0.1386504), wk = 0.0029940 k( 139) = ( 0.0778302 0.0449353 0.1270962), wk = 0.0029940 k( 140) = ( 0.0707547 0.0408503 0.1155420), wk = 0.0029940 k( 141) = ( 0.0636793 0.0367652 0.1039878), wk = 0.0029940 k( 142) = ( 0.0566038 0.0326802 0.0924336), wk = 0.0029940 k( 143) = ( 0.0495283 0.0285952 0.0808794), wk = 0.0029940 k( 144) = ( 0.0424528 0.0245102 0.0693252), wk = 0.0029940 k( 145) = ( 0.0353774 0.0204251 0.0577710), wk = 0.0029940 k( 146) = ( 0.0283019 0.0163401 0.0462168), wk = 0.0029940 k( 147) = ( 0.0212264 0.0122551 0.0346626), wk = 0.0029940 k( 148) = ( 0.0141509 0.0081700 0.0231084), wk = 0.0029940 k( 149) = ( 0.0070755 0.0040850 0.0115542), wk = 0.0029940 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 152) = ( 0.0113636 0.0065608 0.0046392), wk = 0.0029940 k( 153) = ( 0.0227273 0.0131216 0.0092784), wk = 0.0029940 k( 154) = ( 0.0340909 0.0196824 0.0139176), wk = 0.0029940 k( 155) = ( 0.0454546 0.0262432 0.0185567), wk = 0.0029940 k( 156) = ( 0.0568182 0.0328040 0.0231959), wk = 0.0029940 k( 157) = ( 0.0681818 0.0393648 0.0278351), wk = 0.0029940 k( 158) = ( 0.0795455 0.0459256 0.0324743), wk = 0.0029940 k( 159) = ( 0.0909091 0.0524864 0.0371135), wk = 0.0029940 k( 160) = ( 0.1022727 0.0590472 0.0417527), wk = 0.0029940 k( 161) = ( 0.1136364 0.0656080 0.0463918), wk = 0.0029940 k( 162) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0029940 k( 163) = ( 0.1363636 0.0787296 0.0556702), wk = 0.0029940 k( 164) = ( 0.1477273 0.0852904 0.0603094), wk = 0.0029940 k( 165) = ( 0.1590909 0.0918512 0.0649486), wk = 0.0029940 k( 166) = ( 0.1704546 0.0984120 0.0695878), wk = 0.0029940 k( 167) = ( 0.1818182 0.1049728 0.0742270), wk = 0.0029940 k( 168) = ( 0.1931818 0.1115336 0.0788661), wk = 0.0029940 k( 169) = ( 0.2045454 0.1180944 0.0835053), wk = 0.0029940 k( 170) = ( 0.2159091 0.1246552 0.0881445), wk = 0.0029940 k( 171) = ( 0.2272727 0.1312160 0.0927837), wk = 0.0029940 k( 172) = ( 0.2386364 0.1377768 0.0974229), wk = 0.0029940 k( 173) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0029940 k( 174) = ( 0.2613636 0.1508984 0.1067013), wk = 0.0029940 k( 175) = ( 0.2727273 0.1574592 0.1113404), wk = 0.0029940 k( 176) = ( 0.2840909 0.1640200 0.1159796), wk = 0.0029940 k( 177) = ( 0.2954545 0.1705808 0.1206188), wk = 0.0029940 k( 178) = ( 0.3068182 0.1771416 0.1252580), wk = 0.0029940 k( 179) = ( 0.3181818 0.1837024 0.1298972), wk = 0.0029940 k( 180) = ( 0.3295455 0.1902632 0.1345364), wk = 0.0029940 k( 181) = ( 0.3409091 0.1968240 0.1391756), wk = 0.0029940 k( 182) = ( 0.3522727 0.2033848 0.1438147), wk = 0.0029940 k( 183) = ( 0.3636364 0.2099456 0.1484539), wk = 0.0029940 k( 184) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0029940 k( 185) = ( 0.3863636 0.2230672 0.1577323), wk = 0.0029940 k( 186) = ( 0.3977273 0.2296279 0.1623715), wk = 0.0029940 k( 187) = ( 0.4090909 0.2361887 0.1670107), wk = 0.0029940 k( 188) = ( 0.4204545 0.2427495 0.1716499), wk = 0.0029940 k( 189) = ( 0.4318182 0.2493103 0.1762890), wk = 0.0029940 k( 190) = ( 0.4431818 0.2558711 0.1809282), wk = 0.0029940 k( 191) = ( 0.4545455 0.2624319 0.1855674), wk = 0.0029940 k( 192) = ( 0.4659091 0.2689927 0.1902066), wk = 0.0029940 k( 193) = ( 0.4772727 0.2755535 0.1948458), wk = 0.0029940 k( 194) = ( 0.4886364 0.2821143 0.1994850), wk = 0.0029940 k( 195) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 196) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 197) = ( 0.5040323 0.2770350 0.2107088), wk = 0.0029940 k( 198) = ( 0.5080645 0.2653949 0.2172934), wk = 0.0029940 k( 199) = ( 0.5120968 0.2537548 0.2238781), wk = 0.0029940 k( 200) = ( 0.5161290 0.2421146 0.2304627), wk = 0.0029940 k( 201) = ( 0.5201613 0.2304745 0.2370474), wk = 0.0029940 k( 202) = ( 0.5241936 0.2188344 0.2436320), wk = 0.0029940 k( 203) = ( 0.5282258 0.2071943 0.2502167), wk = 0.0029940 k( 204) = ( 0.5322581 0.1955541 0.2568013), wk = 0.0029940 k( 205) = ( 0.5362903 0.1839140 0.2633860), wk = 0.0029940 k( 206) = ( 0.5403226 0.1722739 0.2699706), wk = 0.0029940 k( 207) = ( 0.5443548 0.1606337 0.2765553), wk = 0.0029940 k( 208) = ( 0.5483871 0.1489936 0.2831399), wk = 0.0029940 k( 209) = ( 0.5524193 0.1373535 0.2897246), wk = 0.0029940 k( 210) = ( 0.5564516 0.1257134 0.2963092), wk = 0.0029940 k( 211) = ( 0.5604839 0.1140732 0.3028939), wk = 0.0029940 k( 212) = ( 0.5645161 0.1024331 0.3094785), wk = 0.0029940 k( 213) = ( 0.5685484 0.0907930 0.3160632), wk = 0.0029940 k( 214) = ( 0.5725807 0.0791529 0.3226478), wk = 0.0029940 k( 215) = ( 0.5766129 0.0675127 0.3292325), wk = 0.0029940 k( 216) = ( 0.5806452 0.0558726 0.3358171), wk = 0.0029940 k( 217) = ( 0.5846774 0.0442325 0.3424018), wk = 0.0029940 k( 218) = ( 0.5887097 0.0325924 0.3489864), wk = 0.0029940 k( 219) = ( 0.5927419 0.0209522 0.3555711), wk = 0.0029940 k( 220) = ( 0.5967742 0.0093121 0.3621557), wk = 0.0029940 k( 221) = ( 0.6008064 -0.0023280 0.3687404), wk = 0.0029940 k( 222) = ( 0.6048387 -0.0139682 0.3753250), wk = 0.0029940 k( 223) = ( 0.6088710 -0.0256083 0.3819097), wk = 0.0029940 k( 224) = ( 0.6129032 -0.0372484 0.3884943), wk = 0.0029940 k( 225) = ( 0.6169355 -0.0488885 0.3950790), wk = 0.0029940 k( 226) = ( 0.6209677 -0.0605287 0.4016636), wk = 0.0029940 k( 227) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029940 k( 228) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029940 k( 229) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0029940 k( 230) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0029940 k( 231) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0029940 k( 232) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0029940 k( 233) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0029940 k( 234) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0029940 k( 235) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0029940 k( 236) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0029940 k( 237) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0029940 k( 238) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0029940 k( 239) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0029940 k( 240) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0029940 k( 241) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0029940 k( 242) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0029940 k( 243) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0029940 k( 244) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0029940 k( 245) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0029940 k( 246) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029940 k( 247) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0029940 k( 248) = ( 0.5000000 0.0080187 0.6010322), wk = 0.0029940 k( 249) = ( 0.5000000 0.0160375 0.5896920), wk = 0.0029940 k( 250) = ( 0.5000000 0.0240563 0.5783518), wk = 0.0029940 k( 251) = ( 0.5000000 0.0320750 0.5670115), wk = 0.0029940 k( 252) = ( 0.5000000 0.0400938 0.5556713), wk = 0.0029940 k( 253) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0029940 k( 254) = ( 0.5000000 0.0561313 0.5329908), wk = 0.0029940 k( 255) = ( 0.5000000 0.0641500 0.5216506), wk = 0.0029940 k( 256) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0029940 k( 257) = ( 0.5000000 0.0801875 0.4989701), wk = 0.0029940 k( 258) = ( 0.5000000 0.0882063 0.4876299), wk = 0.0029940 k( 259) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0029940 k( 260) = ( 0.5000000 0.1042438 0.4649494), wk = 0.0029940 k( 261) = ( 0.5000000 0.1122625 0.4536092), wk = 0.0029940 k( 262) = ( 0.5000000 0.1202813 0.4422690), wk = 0.0029940 k( 263) = ( 0.5000000 0.1283001 0.4309288), wk = 0.0029940 k( 264) = ( 0.5000000 0.1363188 0.4195885), wk = 0.0029940 k( 265) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0029940 k( 266) = ( 0.5000000 0.1523563 0.3969081), wk = 0.0029940 k( 267) = ( 0.5000000 0.1603751 0.3855678), wk = 0.0029940 k( 268) = ( 0.5000000 0.1683938 0.3742276), wk = 0.0029940 k( 269) = ( 0.5000000 0.1764126 0.3628874), wk = 0.0029940 k( 270) = ( 0.5000000 0.1844313 0.3515471), wk = 0.0029940 k( 271) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0029940 k( 272) = ( 0.5000000 0.2004688 0.3288667), wk = 0.0029940 k( 273) = ( 0.5000000 0.2084876 0.3175264), wk = 0.0029940 k( 274) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0029940 k( 275) = ( 0.5000000 0.2245251 0.2948460), wk = 0.0029940 k( 276) = ( 0.5000000 0.2325439 0.2835058), wk = 0.0029940 k( 277) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0029940 k( 278) = ( 0.5000000 0.2485814 0.2608253), wk = 0.0029940 k( 279) = ( 0.5000000 0.2566001 0.2494851), wk = 0.0029940 k( 280) = ( 0.5000000 0.2646189 0.2381448), wk = 0.0029940 k( 281) = ( 0.5000000 0.2726376 0.2268046), wk = 0.0029940 k( 282) = ( 0.5000000 0.2806564 0.2154644), wk = 0.0029940 k( 283) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 284) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029940 k( 285) = ( 0.4959677 0.2863471 0.2172935), wk = 0.0029940 k( 286) = ( 0.4919355 0.2840191 0.2304627), wk = 0.0029940 k( 287) = ( 0.4879032 0.2816911 0.2436320), wk = 0.0029940 k( 288) = ( 0.4838710 0.2793630 0.2568013), wk = 0.0029940 k( 289) = ( 0.4798387 0.2770350 0.2699706), wk = 0.0029940 k( 290) = ( 0.4758064 0.2747070 0.2831399), wk = 0.0029940 k( 291) = ( 0.4717742 0.2723790 0.2963092), wk = 0.0029940 k( 292) = ( 0.4677419 0.2700509 0.3094785), wk = 0.0029940 k( 293) = ( 0.4637097 0.2677229 0.3226478), wk = 0.0029940 k( 294) = ( 0.4596774 0.2653949 0.3358171), wk = 0.0029940 k( 295) = ( 0.4556452 0.2630669 0.3489864), wk = 0.0029940 k( 296) = ( 0.4516129 0.2607388 0.3621557), wk = 0.0029940 k( 297) = ( 0.4475807 0.2584108 0.3753250), wk = 0.0029940 k( 298) = ( 0.4435484 0.2560828 0.3884943), wk = 0.0029940 k( 299) = ( 0.4395161 0.2537548 0.4016636), wk = 0.0029940 k( 300) = ( 0.4354839 0.2514267 0.4148329), wk = 0.0029940 k( 301) = ( 0.4314516 0.2490987 0.4280022), wk = 0.0029940 k( 302) = ( 0.4274193 0.2467707 0.4411715), wk = 0.0029940 k( 303) = ( 0.4233871 0.2444427 0.4543408), wk = 0.0029940 k( 304) = ( 0.4193548 0.2421146 0.4675101), wk = 0.0029940 k( 305) = ( 0.4153226 0.2397866 0.4806794), wk = 0.0029940 k( 306) = ( 0.4112903 0.2374586 0.4938487), wk = 0.0029940 k( 307) = ( 0.4072581 0.2351306 0.5070180), wk = 0.0029940 k( 308) = ( 0.4032258 0.2328025 0.5201873), wk = 0.0029940 k( 309) = ( 0.3991936 0.2304745 0.5333566), wk = 0.0029940 k( 310) = ( 0.3951613 0.2281465 0.5465259), wk = 0.0029940 k( 311) = ( 0.3911290 0.2258185 0.5596952), wk = 0.0029940 k( 312) = ( 0.3870968 0.2234904 0.5728645), wk = 0.0029940 k( 313) = ( 0.3830645 0.2211624 0.5860338), wk = 0.0029940 k( 314) = ( 0.3790323 0.2188344 0.5992031), wk = 0.0029940 k( 315) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029940 k( 316) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029940 k( 317) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0029940 k( 318) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0029940 k( 319) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0029940 k( 320) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0029940 k( 321) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0029940 k( 322) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0029940 k( 323) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0029940 k( 324) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0029940 k( 325) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0029940 k( 326) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0029940 k( 327) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0029940 k( 328) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0029940 k( 329) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0029940 k( 330) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0029940 k( 331) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0029940 k( 332) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0029940 k( 333) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0029940 k( 334) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029940 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 2) = ( 0.0100000 0.0000000 0.0100000), wk = 0.0029940 k( 3) = ( 0.0200000 0.0000000 0.0200000), wk = 0.0029940 k( 4) = ( 0.0300000 -0.0000000 0.0300000), wk = 0.0029940 k( 5) = ( 0.0400000 0.0000000 0.0400000), wk = 0.0029940 k( 6) = ( 0.0500000 -0.0000000 0.0500000), wk = 0.0029940 k( 7) = ( 0.0600000 -0.0000000 0.0600000), wk = 0.0029940 k( 8) = ( 0.0700000 0.0000000 0.0700000), wk = 0.0029940 k( 9) = ( 0.0800000 0.0000000 0.0800000), wk = 0.0029940 k( 10) = ( 0.0900000 0.0000000 0.0900000), wk = 0.0029940 k( 11) = ( 0.1000000 -0.0000000 0.1000000), wk = 0.0029940 k( 12) = ( 0.1100000 0.0000000 0.1100000), wk = 0.0029940 k( 13) = ( 0.1200000 -0.0000000 0.1200000), wk = 0.0029940 k( 14) = ( 0.1300000 0.0000000 0.1300000), wk = 0.0029940 k( 15) = ( 0.1400000 0.0000000 0.1400000), wk = 0.0029940 k( 16) = ( 0.1500000 0.0000000 0.1500000), wk = 0.0029940 k( 17) = ( 0.1600000 0.0000000 0.1600000), wk = 0.0029940 k( 18) = ( 0.1700000 0.0000000 0.1700000), wk = 0.0029940 k( 19) = ( 0.1800000 0.0000000 0.1800000), wk = 0.0029940 k( 20) = ( 0.1900000 -0.0000000 0.1900000), wk = 0.0029940 k( 21) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0029940 k( 22) = ( 0.2100000 0.0000000 0.2100000), wk = 0.0029940 k( 23) = ( 0.2200000 0.0000000 0.2200000), wk = 0.0029940 k( 24) = ( 0.2300000 -0.0000000 0.2300000), wk = 0.0029940 k( 25) = ( 0.2400000 -0.0000000 0.2400000), wk = 0.0029940 k( 26) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0029940 k( 27) = ( 0.2600000 0.0000000 0.2600000), wk = 0.0029940 k( 28) = ( 0.2700000 0.0000000 0.2700000), wk = 0.0029940 k( 29) = ( 0.2800000 0.0000000 0.2800000), wk = 0.0029940 k( 30) = ( 0.2900000 0.0000000 0.2900000), wk = 0.0029940 k( 31) = ( 0.3000000 0.0000000 0.3000000), wk = 0.0029940 k( 32) = ( 0.3100000 0.0000000 0.3100000), wk = 0.0029940 k( 33) = ( 0.3200000 0.0000000 0.3200000), wk = 0.0029940 k( 34) = ( 0.3300000 0.0000000 0.3300000), wk = 0.0029940 k( 35) = ( 0.3400000 0.0000000 0.3400000), wk = 0.0029940 k( 36) = ( 0.3500000 0.0000000 0.3500000), wk = 0.0029940 k( 37) = ( 0.3600000 0.0000000 0.3600000), wk = 0.0029940 k( 38) = ( 0.3700000 0.0000000 0.3700000), wk = 0.0029940 k( 39) = ( 0.3800000 -0.0000000 0.3800000), wk = 0.0029940 k( 40) = ( 0.3900000 -0.0000000 0.3900000), wk = 0.0029940 k( 41) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0029940 k( 42) = ( 0.4100000 -0.0000000 0.4100000), wk = 0.0029940 k( 43) = ( 0.4200000 0.0000000 0.4200000), wk = 0.0029940 k( 44) = ( 0.4300000 -0.0000000 0.4300000), wk = 0.0029940 k( 45) = ( 0.4400000 0.0000000 0.4400000), wk = 0.0029940 k( 46) = ( 0.4500000 0.0000000 0.4500000), wk = 0.0029940 k( 47) = ( 0.4600000 -0.0000000 0.4600000), wk = 0.0029940 k( 48) = ( 0.4700000 0.0000000 0.4700000), wk = 0.0029940 k( 49) = ( 0.4800000 -0.0000000 0.4800000), wk = 0.0029940 k( 50) = ( 0.4900000 -0.0000000 0.4900000), wk = 0.0029940 k( 51) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029940 k( 52) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029940 k( 53) = ( 0.5000000 0.0100000 0.5100000), wk = 0.0029940 k( 54) = ( 0.5000000 0.0200000 0.5200000), wk = 0.0029940 k( 55) = ( 0.5000000 0.0300000 0.5300000), wk = 0.0029940 k( 56) = ( 0.5000000 0.0400000 0.5400000), wk = 0.0029940 k( 57) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0029940 k( 58) = ( 0.5000000 0.0600000 0.5600000), wk = 0.0029940 k( 59) = ( 0.5000000 0.0700000 0.5700000), wk = 0.0029940 k( 60) = ( 0.5000000 0.0800000 0.5800000), wk = 0.0029940 k( 61) = ( 0.5000000 0.0900000 0.5900000), wk = 0.0029940 k( 62) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0029940 k( 63) = ( 0.5000000 0.1100000 0.6100000), wk = 0.0029940 k( 64) = ( 0.5000000 0.1200000 0.6200000), wk = 0.0029940 k( 65) = ( 0.5000000 0.1300000 0.6300000), wk = 0.0029940 k( 66) = ( 0.5000000 0.1400000 0.6400000), wk = 0.0029940 k( 67) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0029940 k( 68) = ( 0.5000000 0.1600000 0.6600000), wk = 0.0029940 k( 69) = ( 0.5000000 0.1700000 0.6700000), wk = 0.0029940 k( 70) = ( 0.5000000 0.1800000 0.6800000), wk = 0.0029940 k( 71) = ( 0.5000000 0.1900000 0.6900000), wk = 0.0029940 k( 72) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0029940 k( 73) = ( 0.5000000 0.2100000 0.7100000), wk = 0.0029940 k( 74) = ( 0.5000000 0.2200000 0.7200000), wk = 0.0029940 k( 75) = ( 0.5000000 0.2300000 0.7300000), wk = 0.0029940 k( 76) = ( 0.5000000 0.2400000 0.7400000), wk = 0.0029940 k( 77) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029940 k( 78) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029940 k( 79) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0029940 k( 80) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0029940 k( 81) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0029940 k( 82) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0029940 k( 83) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0029940 k( 84) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0029940 k( 85) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0029940 k( 86) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0029940 k( 87) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0029940 k( 88) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0029940 k( 89) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0029940 k( 90) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0029940 k( 91) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0029940 k( 92) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0029940 k( 93) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0029940 k( 94) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0029940 k( 95) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0029940 k( 96) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029940 k( 97) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029940 k( 98) = ( 0.3679245 0.3679245 0.7358491), wk = 0.0029940 k( 99) = ( 0.3608491 0.3608491 0.7216981), wk = 0.0029940 k( 100) = ( 0.3537736 0.3537736 0.7075472), wk = 0.0029940 k( 101) = ( 0.3466981 0.3466981 0.6933962), wk = 0.0029940 k( 102) = ( 0.3396226 0.3396226 0.6792453), wk = 0.0029940 k( 103) = ( 0.3325472 0.3325472 0.6650943), wk = 0.0029940 k( 104) = ( 0.3254717 0.3254717 0.6509434), wk = 0.0029940 k( 105) = ( 0.3183962 0.3183962 0.6367924), wk = 0.0029940 k( 106) = ( 0.3113207 0.3113208 0.6226415), wk = 0.0029940 k( 107) = ( 0.3042453 0.3042453 0.6084906), wk = 0.0029940 k( 108) = ( 0.2971698 0.2971698 0.5943396), wk = 0.0029940 k( 109) = ( 0.2900943 0.2900943 0.5801887), wk = 0.0029940 k( 110) = ( 0.2830189 0.2830189 0.5660377), wk = 0.0029940 k( 111) = ( 0.2759434 0.2759434 0.5518868), wk = 0.0029940 k( 112) = ( 0.2688679 0.2688679 0.5377358), wk = 0.0029940 k( 113) = ( 0.2617925 0.2617925 0.5235849), wk = 0.0029940 k( 114) = ( 0.2547170 0.2547170 0.5094340), wk = 0.0029940 k( 115) = ( 0.2476415 0.2476415 0.4952830), wk = 0.0029940 k( 116) = ( 0.2405660 0.2405660 0.4811321), wk = 0.0029940 k( 117) = ( 0.2334906 0.2334906 0.4669811), wk = 0.0029940 k( 118) = ( 0.2264151 0.2264151 0.4528302), wk = 0.0029940 k( 119) = ( 0.2193396 0.2193396 0.4386792), wk = 0.0029940 k( 120) = ( 0.2122642 0.2122642 0.4245283), wk = 0.0029940 k( 121) = ( 0.2051887 0.2051887 0.4103774), wk = 0.0029940 k( 122) = ( 0.1981132 0.1981132 0.3962264), wk = 0.0029940 k( 123) = ( 0.1910377 0.1910377 0.3820755), wk = 0.0029940 k( 124) = ( 0.1839623 0.1839623 0.3679245), wk = 0.0029940 k( 125) = ( 0.1768868 0.1768868 0.3537736), wk = 0.0029940 k( 126) = ( 0.1698113 0.1698113 0.3396226), wk = 0.0029940 k( 127) = ( 0.1627358 0.1627358 0.3254717), wk = 0.0029940 k( 128) = ( 0.1556604 0.1556604 0.3113208), wk = 0.0029940 k( 129) = ( 0.1485849 0.1485849 0.2971698), wk = 0.0029940 k( 130) = ( 0.1415094 0.1415094 0.2830189), wk = 0.0029940 k( 131) = ( 0.1344340 0.1344340 0.2688679), wk = 0.0029940 k( 132) = ( 0.1273585 0.1273585 0.2547170), wk = 0.0029940 k( 133) = ( 0.1202830 0.1202830 0.2405660), wk = 0.0029940 k( 134) = ( 0.1132076 0.1132075 0.2264151), wk = 0.0029940 k( 135) = ( 0.1061321 0.1061321 0.2122642), wk = 0.0029940 k( 136) = ( 0.0990566 0.0990566 0.1981132), wk = 0.0029940 k( 137) = ( 0.0919811 0.0919811 0.1839623), wk = 0.0029940 k( 138) = ( 0.0849057 0.0849057 0.1698113), wk = 0.0029940 k( 139) = ( 0.0778302 0.0778302 0.1556604), wk = 0.0029940 k( 140) = ( 0.0707547 0.0707547 0.1415094), wk = 0.0029940 k( 141) = ( 0.0636793 0.0636793 0.1273585), wk = 0.0029940 k( 142) = ( 0.0566038 0.0566038 0.1132075), wk = 0.0029940 k( 143) = ( 0.0495283 0.0495283 0.0990566), wk = 0.0029940 k( 144) = ( 0.0424528 0.0424528 0.0849057), wk = 0.0029940 k( 145) = ( 0.0353774 0.0353774 0.0707547), wk = 0.0029940 k( 146) = ( 0.0283019 0.0283019 0.0566038), wk = 0.0029940 k( 147) = ( 0.0212264 0.0212264 0.0424528), wk = 0.0029940 k( 148) = ( 0.0141509 0.0141509 0.0283019), wk = 0.0029940 k( 149) = ( 0.0070755 0.0070755 0.0141509), wk = 0.0029940 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 152) = ( 0.0113636 0.0113636 0.0113636), wk = 0.0029940 k( 153) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0029940 k( 154) = ( 0.0340909 0.0340909 0.0340909), wk = 0.0029940 k( 155) = ( 0.0454546 0.0454546 0.0454546), wk = 0.0029940 k( 156) = ( 0.0568182 0.0568182 0.0568182), wk = 0.0029940 k( 157) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0029940 k( 158) = ( 0.0795455 0.0795455 0.0795454), wk = 0.0029940 k( 159) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0029940 k( 160) = ( 0.1022727 0.1022727 0.1022727), wk = 0.0029940 k( 161) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0029940 k( 162) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0029940 k( 163) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0029940 k( 164) = ( 0.1477273 0.1477273 0.1477273), wk = 0.0029940 k( 165) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0029940 k( 166) = ( 0.1704546 0.1704546 0.1704546), wk = 0.0029940 k( 167) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0029940 k( 168) = ( 0.1931818 0.1931818 0.1931818), wk = 0.0029940 k( 169) = ( 0.2045454 0.2045454 0.2045454), wk = 0.0029940 k( 170) = ( 0.2159091 0.2159091 0.2159091), wk = 0.0029940 k( 171) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0029940 k( 172) = ( 0.2386364 0.2386364 0.2386364), wk = 0.0029940 k( 173) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029940 k( 174) = ( 0.2613636 0.2613636 0.2613636), wk = 0.0029940 k( 175) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0029940 k( 176) = ( 0.2840909 0.2840909 0.2840909), wk = 0.0029940 k( 177) = ( 0.2954545 0.2954545 0.2954545), wk = 0.0029940 k( 178) = ( 0.3068182 0.3068182 0.3068182), wk = 0.0029940 k( 179) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0029940 k( 180) = ( 0.3295455 0.3295455 0.3295455), wk = 0.0029940 k( 181) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0029940 k( 182) = ( 0.3522727 0.3522727 0.3522727), wk = 0.0029940 k( 183) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0029940 k( 184) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0029940 k( 185) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0029940 k( 186) = ( 0.3977273 0.3977273 0.3977273), wk = 0.0029940 k( 187) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0029940 k( 188) = ( 0.4204545 0.4204545 0.4204545), wk = 0.0029940 k( 189) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0029940 k( 190) = ( 0.4431818 0.4431818 0.4431818), wk = 0.0029940 k( 191) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0029940 k( 192) = ( 0.4659091 0.4659091 0.4659091), wk = 0.0029940 k( 193) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0029940 k( 194) = ( 0.4886364 0.4886364 0.4886364), wk = 0.0029940 k( 195) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 196) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 197) = ( 0.5040323 0.4919355 0.5040323), wk = 0.0029940 k( 198) = ( 0.5080645 0.4838710 0.5080645), wk = 0.0029940 k( 199) = ( 0.5120968 0.4758064 0.5120968), wk = 0.0029940 k( 200) = ( 0.5161290 0.4677419 0.5161290), wk = 0.0029940 k( 201) = ( 0.5201613 0.4596774 0.5201613), wk = 0.0029940 k( 202) = ( 0.5241936 0.4516129 0.5241936), wk = 0.0029940 k( 203) = ( 0.5282258 0.4435484 0.5282258), wk = 0.0029940 k( 204) = ( 0.5322581 0.4354839 0.5322581), wk = 0.0029940 k( 205) = ( 0.5362903 0.4274193 0.5362903), wk = 0.0029940 k( 206) = ( 0.5403226 0.4193548 0.5403226), wk = 0.0029940 k( 207) = ( 0.5443548 0.4112903 0.5443548), wk = 0.0029940 k( 208) = ( 0.5483871 0.4032258 0.5483871), wk = 0.0029940 k( 209) = ( 0.5524193 0.3951613 0.5524193), wk = 0.0029940 k( 210) = ( 0.5564516 0.3870968 0.5564516), wk = 0.0029940 k( 211) = ( 0.5604839 0.3790323 0.5604839), wk = 0.0029940 k( 212) = ( 0.5645161 0.3709677 0.5645161), wk = 0.0029940 k( 213) = ( 0.5685484 0.3629032 0.5685484), wk = 0.0029940 k( 214) = ( 0.5725807 0.3548387 0.5725806), wk = 0.0029940 k( 215) = ( 0.5766129 0.3467742 0.5766129), wk = 0.0029940 k( 216) = ( 0.5806452 0.3387097 0.5806452), wk = 0.0029940 k( 217) = ( 0.5846774 0.3306452 0.5846774), wk = 0.0029940 k( 218) = ( 0.5887097 0.3225807 0.5887097), wk = 0.0029940 k( 219) = ( 0.5927419 0.3145161 0.5927419), wk = 0.0029940 k( 220) = ( 0.5967742 0.3064516 0.5967742), wk = 0.0029940 k( 221) = ( 0.6008064 0.2983871 0.6008064), wk = 0.0029940 k( 222) = ( 0.6048387 0.2903226 0.6048387), wk = 0.0029940 k( 223) = ( 0.6088710 0.2822581 0.6088710), wk = 0.0029940 k( 224) = ( 0.6129032 0.2741935 0.6129032), wk = 0.0029940 k( 225) = ( 0.6169355 0.2661290 0.6169355), wk = 0.0029940 k( 226) = ( 0.6209677 0.2580645 0.6209677), wk = 0.0029940 k( 227) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029940 k( 228) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029940 k( 229) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0029940 k( 230) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0029940 k( 231) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0029940 k( 232) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0029940 k( 233) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0029940 k( 234) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0029940 k( 235) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0029940 k( 236) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0029940 k( 237) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0029940 k( 238) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0029940 k( 239) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0029940 k( 240) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0029940 k( 241) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0029940 k( 242) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0029940 k( 243) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0029940 k( 244) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0029940 k( 245) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0029940 k( 246) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029940 k( 247) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029940 k( 248) = ( 0.5000000 0.2569444 0.7430556), wk = 0.0029940 k( 249) = ( 0.5000000 0.2638889 0.7361111), wk = 0.0029940 k( 250) = ( 0.5000000 0.2708333 0.7291667), wk = 0.0029940 k( 251) = ( 0.5000000 0.2777778 0.7222222), wk = 0.0029940 k( 252) = ( 0.5000000 0.2847222 0.7152778), wk = 0.0029940 k( 253) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0029940 k( 254) = ( 0.5000000 0.2986111 0.7013889), wk = 0.0029940 k( 255) = ( 0.5000000 0.3055556 0.6944444), wk = 0.0029940 k( 256) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0029940 k( 257) = ( 0.5000000 0.3194444 0.6805556), wk = 0.0029940 k( 258) = ( 0.5000000 0.3263889 0.6736111), wk = 0.0029940 k( 259) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0029940 k( 260) = ( 0.5000000 0.3402778 0.6597222), wk = 0.0029940 k( 261) = ( 0.5000000 0.3472222 0.6527778), wk = 0.0029940 k( 262) = ( 0.5000000 0.3541667 0.6458333), wk = 0.0029940 k( 263) = ( 0.5000000 0.3611111 0.6388889), wk = 0.0029940 k( 264) = ( 0.5000000 0.3680556 0.6319444), wk = 0.0029940 k( 265) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0029940 k( 266) = ( 0.5000000 0.3819444 0.6180556), wk = 0.0029940 k( 267) = ( 0.5000000 0.3888889 0.6111111), wk = 0.0029940 k( 268) = ( 0.5000000 0.3958333 0.6041667), wk = 0.0029940 k( 269) = ( 0.5000000 0.4027778 0.5972222), wk = 0.0029940 k( 270) = ( 0.5000000 0.4097222 0.5902778), wk = 0.0029940 k( 271) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0029940 k( 272) = ( 0.5000000 0.4236111 0.5763889), wk = 0.0029940 k( 273) = ( 0.5000000 0.4305556 0.5694444), wk = 0.0029940 k( 274) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0029940 k( 275) = ( 0.5000000 0.4444444 0.5555556), wk = 0.0029940 k( 276) = ( 0.5000000 0.4513889 0.5486111), wk = 0.0029940 k( 277) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0029940 k( 278) = ( 0.5000000 0.4652778 0.5347222), wk = 0.0029940 k( 279) = ( 0.5000000 0.4722222 0.5277778), wk = 0.0029940 k( 280) = ( 0.5000000 0.4791667 0.5208333), wk = 0.0029940 k( 281) = ( 0.5000000 0.4861111 0.5138889), wk = 0.0029940 k( 282) = ( 0.5000000 0.4930556 0.5069444), wk = 0.0029940 k( 283) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 284) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029940 k( 285) = ( 0.4959677 0.4959677 0.5080645), wk = 0.0029940 k( 286) = ( 0.4919355 0.4919355 0.5161290), wk = 0.0029940 k( 287) = ( 0.4879032 0.4879032 0.5241936), wk = 0.0029940 k( 288) = ( 0.4838710 0.4838710 0.5322581), wk = 0.0029940 k( 289) = ( 0.4798387 0.4798387 0.5403226), wk = 0.0029940 k( 290) = ( 0.4758064 0.4758064 0.5483871), wk = 0.0029940 k( 291) = ( 0.4717742 0.4717742 0.5564516), wk = 0.0029940 k( 292) = ( 0.4677419 0.4677419 0.5645161), wk = 0.0029940 k( 293) = ( 0.4637097 0.4637097 0.5725807), wk = 0.0029940 k( 294) = ( 0.4596774 0.4596774 0.5806452), wk = 0.0029940 k( 295) = ( 0.4556452 0.4556452 0.5887097), wk = 0.0029940 k( 296) = ( 0.4516129 0.4516129 0.5967742), wk = 0.0029940 k( 297) = ( 0.4475807 0.4475807 0.6048387), wk = 0.0029940 k( 298) = ( 0.4435484 0.4435484 0.6129032), wk = 0.0029940 k( 299) = ( 0.4395161 0.4395161 0.6209677), wk = 0.0029940 k( 300) = ( 0.4354839 0.4354839 0.6290323), wk = 0.0029940 k( 301) = ( 0.4314516 0.4314516 0.6370968), wk = 0.0029940 k( 302) = ( 0.4274193 0.4274193 0.6451613), wk = 0.0029940 k( 303) = ( 0.4233871 0.4233871 0.6532258), wk = 0.0029940 k( 304) = ( 0.4193548 0.4193548 0.6612903), wk = 0.0029940 k( 305) = ( 0.4153226 0.4153226 0.6693548), wk = 0.0029940 k( 306) = ( 0.4112903 0.4112903 0.6774193), wk = 0.0029940 k( 307) = ( 0.4072581 0.4072581 0.6854839), wk = 0.0029940 k( 308) = ( 0.4032258 0.4032258 0.6935484), wk = 0.0029940 k( 309) = ( 0.3991936 0.3991936 0.7016129), wk = 0.0029940 k( 310) = ( 0.3951613 0.3951613 0.7096774), wk = 0.0029940 k( 311) = ( 0.3911290 0.3911290 0.7177419), wk = 0.0029940 k( 312) = ( 0.3870968 0.3870968 0.7258064), wk = 0.0029940 k( 313) = ( 0.3830645 0.3830645 0.7338710), wk = 0.0029940 k( 314) = ( 0.3790323 0.3790323 0.7419355), wk = 0.0029940 k( 315) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029940 k( 316) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029940 k( 317) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0029940 k( 318) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0029940 k( 319) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0029940 k( 320) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0029940 k( 321) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0029940 k( 322) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0029940 k( 323) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0029940 k( 324) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0029940 k( 325) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0029940 k( 326) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0029940 k( 327) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0029940 k( 328) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0029940 k( 329) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0029940 k( 330) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0029940 k( 331) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0029940 k( 332) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0029940 k( 333) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0029940 k( 334) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029940 Dense grid: 60039 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 332, 28) NL pseudopotentials 0.19 Mb ( 166, 76) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1251) G-vector shells 0.00 Mb ( 405) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.57 Mb ( 332, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.06 Mb ( 76, 2, 28) Check: negative/imaginary core charge= -0.000010 0.000000 The potential is recalculated from file : ./Li2MgSi.save/charge-density.dat Starting wfc are 38 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 43.2 secs Computing kpt #: 2 total cpu time spent up to now is 44.2 secs Computing kpt #: 3 total cpu time spent up to now is 45.3 secs Computing kpt #: 4 total cpu time spent up to now is 46.5 secs Computing kpt #: 5 total cpu time spent up to now is 47.7 secs Computing kpt #: 6 total cpu time spent up to now is 48.7 secs Computing kpt #: 7 total cpu time spent up to now is 49.9 secs Computing kpt #: 8 total cpu time spent up to now is 50.9 secs Computing kpt #: 9 total cpu time spent up to now is 52.2 secs Computing kpt #: 10 total cpu time spent up to now is 53.5 secs Computing kpt #: 11 total cpu time spent up to now is 54.7 secs Computing kpt #: 12 total cpu time spent up to now is 56.1 secs Computing kpt #: 13 total cpu time spent up to now is 57.5 secs Computing kpt #: 14 total cpu time spent up to now is 59.3 secs Computing kpt #: 15 total cpu time spent up to now is 60.6 secs Computing kpt #: 16 total cpu time spent up to now is 62.3 secs Computing kpt #: 17 total cpu time spent up to now is 63.4 secs Computing kpt #: 18 total cpu time spent up to now is 64.5 secs Computing kpt #: 19 total cpu time spent up to now is 65.5 secs Computing kpt #: 20 total cpu time spent up to now is 66.9 secs Computing kpt #: 21 total cpu time spent up to now is 68.0 secs Computing kpt #: 22 total cpu time spent up to now is 69.1 secs Computing kpt #: 23 total cpu time spent up to now is 70.3 secs Computing kpt #: 24 total cpu time spent up to now is 71.3 secs Computing kpt #: 25 total cpu time spent up to now is 72.5 secs Computing kpt #: 26 total cpu time spent up to now is 73.8 secs Computing kpt #: 27 total cpu time spent up to now is 75.0 secs Computing kpt #: 28 total cpu time spent up to now is 76.1 secs Computing kpt #: 29 total cpu time spent up to now is 77.4 secs Computing kpt #: 30 total cpu time spent up to now is 78.6 secs Computing kpt #: 31 total cpu time spent up to now is 79.7 secs Computing kpt #: 32 total cpu time spent up to now is 81.0 secs Computing kpt #: 33 total cpu time spent up to now is 82.0 secs Computing kpt #: 34 total cpu time spent up to now is 83.1 secs Computing kpt #: 35 total cpu time spent up to now is 84.2 secs Computing kpt #: 36 total cpu time spent up to now is 85.3 secs Computing kpt #: 37 total cpu time spent up to now is 86.5 secs Computing kpt #: 38 total cpu time spent up to now is 87.8 secs Computing kpt #: 39 total cpu time spent up to now is 88.8 secs Computing kpt #: 40 total cpu time spent up to now is 89.9 secs Computing kpt #: 41 total cpu time spent up to now is 90.9 secs Computing kpt #: 42 total cpu time spent up to now is 92.0 secs Computing kpt #: 43 total cpu time spent up to now is 93.0 secs Computing kpt #: 44 total cpu time spent up to now is 93.9 secs Computing kpt #: 45 total cpu time spent up to now is 95.2 secs Computing kpt #: 46 total cpu time spent up to now is 96.2 secs Computing kpt #: 47 total cpu time spent up to now is 97.2 secs Computing kpt #: 48 total cpu time spent up to now is 98.2 secs Computing kpt #: 49 total cpu time spent up to now is 99.1 secs Computing kpt #: 50 total cpu time spent up to now is 100.1 secs Computing kpt #: 51 total cpu time spent up to now is 101.4 secs Computing kpt #: 52 total cpu time spent up to now is 102.5 secs Computing kpt #: 53 total cpu time spent up to now is 104.4 secs Computing kpt #: 54 total cpu time spent up to now is 105.6 secs Computing kpt #: 55 total cpu time spent up to now is 106.6 secs Computing kpt #: 56 total cpu time spent up to now is 107.7 secs Computing kpt #: 57 total cpu time spent up to now is 108.9 secs Computing kpt #: 58 total cpu time spent up to now is 110.6 secs Computing kpt #: 59 total cpu time spent up to now is 111.7 secs Computing kpt #: 60 total cpu time spent up to now is 112.8 secs Computing kpt #: 61 total cpu time spent up to now is 114.0 secs Computing kpt #: 62 total cpu time spent up to now is 115.1 secs Computing kpt #: 63 total cpu time spent up to now is 116.5 secs Computing kpt #: 64 total cpu time spent up to now is 117.5 secs Computing kpt #: 65 total cpu time spent up to now is 118.5 secs Computing kpt #: 66 total cpu time spent up to now is 119.6 secs Computing kpt #: 67 total cpu time spent up to now is 120.6 secs Computing kpt #: 68 total cpu time spent up to now is 121.6 secs Computing kpt #: 69 total cpu time spent up to now is 122.5 secs Computing kpt #: 70 total cpu time spent up to now is 123.8 secs Computing kpt #: 71 total cpu time spent up to now is 124.7 secs Computing kpt #: 72 total cpu time spent up to now is 125.5 secs Computing kpt #: 73 total cpu time spent up to now is 126.4 secs Computing kpt #: 74 total cpu time spent up to now is 127.2 secs Computing kpt #: 75 total cpu time spent up to now is 128.0 secs Computing kpt #: 76 total cpu time spent up to now is 128.8 secs Computing kpt #: 77 total cpu time spent up to now is 129.6 secs Computing kpt #: 78 total cpu time spent up to now is 130.4 secs Computing kpt #: 79 total cpu time spent up to now is 131.7 secs Computing kpt #: 80 total cpu time spent up to now is 132.6 secs Computing kpt #: 81 total cpu time spent up to now is 133.4 secs Computing kpt #: 82 total cpu time spent up to now is 134.2 secs Computing kpt #: 83 total cpu time spent up to now is 135.1 secs Computing kpt #: 84 total cpu time spent up to now is 135.9 secs Computing kpt #: 85 total cpu time spent up to now is 136.7 secs Computing kpt #: 86 total cpu time spent up to now is 138.0 secs Computing kpt #: 87 total cpu time spent up to now is 139.0 secs Computing kpt #: 88 total cpu time spent up to now is 140.0 secs Computing kpt #: 89 total cpu time spent up to now is 140.9 secs Computing kpt #: 90 total cpu time spent up to now is 141.9 secs Computing kpt #: 91 total cpu time spent up to now is 143.0 secs Computing kpt #: 92 total cpu time spent up to now is 144.2 secs Computing kpt #: 93 total cpu time spent up to now is 145.3 secs Computing kpt #: 94 total cpu time spent up to now is 146.3 secs Computing kpt #: 95 total cpu time spent up to now is 147.3 secs Computing kpt #: 96 total cpu time spent up to now is 148.2 secs Computing kpt #: 97 total cpu time spent up to now is 149.2 secs Computing kpt #: 98 total cpu time spent up to now is 150.6 secs Computing kpt #: 99 total cpu time spent up to now is 151.6 secs Computing kpt #: 100 total cpu time spent up to now is 152.6 secs Computing kpt #: 101 total cpu time spent up to now is 153.6 secs Computing kpt #: 102 total cpu time spent up to now is 154.6 secs Computing kpt #: 103 total cpu time spent up to now is 155.9 secs Computing kpt #: 104 total cpu time spent up to now is 156.9 secs Computing kpt #: 105 total cpu time spent up to now is 158.0 secs Computing kpt #: 106 total cpu time spent up to now is 159.0 secs Computing kpt #: 107 total cpu time spent up to now is 160.0 secs Computing kpt #: 108 total cpu time spent up to now is 160.9 secs Computing kpt #: 109 total cpu time spent up to now is 161.8 secs Computing kpt #: 110 total cpu time spent up to now is 163.0 secs Computing kpt #: 111 total cpu time spent up to now is 163.9 secs Computing kpt #: 112 total cpu time spent up to now is 164.8 secs Computing kpt #: 113 total cpu time spent up to now is 165.7 secs Computing kpt #: 114 total cpu time spent up to now is 166.6 secs Computing kpt #: 115 total cpu time spent up to now is 168.0 secs Computing kpt #: 116 total cpu time spent up to now is 169.3 secs Computing kpt #: 117 total cpu time spent up to now is 170.2 secs Computing kpt #: 118 total cpu time spent up to now is 171.1 secs Computing kpt #: 119 total cpu time spent up to now is 172.0 secs Computing kpt #: 120 total cpu time spent up to now is 172.9 secs Computing kpt #: 121 total cpu time spent up to now is 173.9 secs Computing kpt #: 122 total cpu time spent up to now is 174.9 secs Computing kpt #: 123 total cpu time spent up to now is 176.0 secs Computing kpt #: 124 total cpu time spent up to now is 176.9 secs Computing kpt #: 125 total cpu time spent up to now is 177.9 secs Computing kpt #: 126 total cpu time spent up to now is 178.8 secs Computing kpt #: 127 total cpu time spent up to now is 179.7 secs Computing kpt #: 128 total cpu time spent up to now is 180.7 secs Computing kpt #: 129 total cpu time spent up to now is 181.6 secs Computing kpt #: 130 total cpu time spent up to now is 182.8 secs Computing kpt #: 131 total cpu time spent up to now is 183.7 secs Computing kpt #: 132 total cpu time spent up to now is 184.6 secs Computing kpt #: 133 total cpu time spent up to now is 185.6 secs Computing kpt #: 134 total cpu time spent up to now is 186.5 secs Computing kpt #: 135 total cpu time spent up to now is 187.5 secs Computing kpt #: 136 total cpu time spent up to now is 188.4 secs Computing kpt #: 137 total cpu time spent up to now is 189.6 secs Computing kpt #: 138 total cpu time spent up to now is 190.6 secs Computing kpt #: 139 total cpu time spent up to now is 191.8 secs Computing kpt #: 140 total cpu time spent up to now is 192.8 secs Computing kpt #: 141 total cpu time spent up to now is 193.9 secs Computing kpt #: 142 total cpu time spent up to now is 195.0 secs Computing kpt #: 143 total cpu time spent up to now is 196.4 secs Computing kpt #: 144 total cpu time spent up to now is 197.7 secs Computing kpt #: 145 total cpu time spent up to now is 198.9 secs Computing kpt #: 146 total cpu time spent up to now is 199.9 secs Computing kpt #: 147 total cpu time spent up to now is 201.0 secs Computing kpt #: 148 total cpu time spent up to now is 202.2 secs Computing kpt #: 149 total cpu time spent up to now is 203.4 secs Computing kpt #: 150 total cpu time spent up to now is 204.5 secs Computing kpt #: 151 total cpu time spent up to now is 205.5 secs Computing kpt #: 152 total cpu time spent up to now is 206.4 secs Computing kpt #: 153 total cpu time spent up to now is 207.4 secs Computing kpt #: 154 total cpu time spent up to now is 208.4 secs Computing kpt #: 155 total cpu time spent up to now is 209.7 secs Computing kpt #: 156 total cpu time spent up to now is 211.0 secs Computing kpt #: 157 total cpu time spent up to now is 212.2 secs Computing kpt #: 158 total cpu time spent up to now is 213.3 secs Computing kpt #: 159 total cpu time spent up to now is 214.4 secs Computing kpt #: 160 total cpu time spent up to now is 215.7 secs Computing kpt #: 161 total cpu time spent up to now is 216.9 secs Computing kpt #: 162 total cpu time spent up to now is 218.2 secs Computing kpt #: 163 total cpu time spent up to now is 219.4 secs Computing kpt #: 164 total cpu time spent up to now is 220.8 secs Computing kpt #: 165 total cpu time spent up to now is 222.5 secs Computing kpt #: 166 total cpu time spent up to now is 223.9 secs Computing kpt #: 167 total cpu time spent up to now is 225.5 secs Computing kpt #: 168 total cpu time spent up to now is 227.0 secs Computing kpt #: 169 total cpu time spent up to now is 228.4 secs Computing kpt #: 170 total cpu time spent up to now is 229.6 secs Computing kpt #: 171 total cpu time spent up to now is 230.9 secs Computing kpt #: 172 total cpu time spent up to now is 232.2 secs Computing kpt #: 173 total cpu time spent up to now is 233.7 secs Computing kpt #: 174 total cpu time spent up to now is 234.9 secs Computing kpt #: 175 total cpu time spent up to now is 236.1 secs Computing kpt #: 176 total cpu time spent up to now is 237.5 secs Computing kpt #: 177 total cpu time spent up to now is 239.3 secs Computing kpt #: 178 total cpu time spent up to now is 240.8 secs Computing kpt #: 179 total cpu time spent up to now is 242.1 secs Computing kpt #: 180 total cpu time spent up to now is 243.2 secs Computing kpt #: 181 total cpu time spent up to now is 244.6 secs Computing kpt #: 182 total cpu time spent up to now is 245.9 secs Computing kpt #: 183 total cpu time spent up to now is 246.9 secs Computing kpt #: 184 total cpu time spent up to now is 247.9 secs Computing kpt #: 185 total cpu time spent up to now is 248.8 secs Computing kpt #: 186 total cpu time spent up to now is 249.7 secs Computing kpt #: 187 total cpu time spent up to now is 250.5 secs Computing kpt #: 188 total cpu time spent up to now is 251.5 secs Computing kpt #: 189 total cpu time spent up to now is 252.6 secs Computing kpt #: 190 total cpu time spent up to now is 253.5 secs Computing kpt #: 191 total cpu time spent up to now is 254.3 secs Computing kpt #: 192 total cpu time spent up to now is 255.2 secs Computing kpt #: 193 total cpu time spent up to now is 256.0 secs Computing kpt #: 194 total cpu time spent up to now is 256.8 secs Computing kpt #: 195 total cpu time spent up to now is 257.7 secs Computing kpt #: 196 total cpu time spent up to now is 258.6 secs Computing kpt #: 197 total cpu time spent up to now is 259.4 secs Computing kpt #: 198 total cpu time spent up to now is 260.5 secs Computing kpt #: 199 total cpu time spent up to now is 261.4 secs Computing kpt #: 200 total cpu time spent up to now is 262.3 secs Computing kpt #: 201 total cpu time spent up to now is 263.2 secs Computing kpt #: 202 total cpu time spent up to now is 264.2 secs Computing kpt #: 203 total cpu time spent up to now is 265.1 secs Computing kpt #: 204 total cpu time spent up to now is 266.2 secs Computing kpt #: 205 total cpu time spent up to now is 267.5 secs Computing kpt #: 206 total cpu time spent up to now is 268.5 secs Computing kpt #: 207 total cpu time spent up to now is 269.5 secs Computing kpt #: 208 total cpu time spent up to now is 271.0 secs Computing kpt #: 209 total cpu time spent up to now is 272.1 secs Computing kpt #: 210 total cpu time spent up to now is 272.9 secs Computing kpt #: 211 total cpu time spent up to now is 274.1 secs Computing kpt #: 212 total cpu time spent up to now is 275.0 secs Computing kpt #: 213 total cpu time spent up to now is 275.9 secs Computing kpt #: 214 total cpu time spent up to now is 276.9 secs Computing kpt #: 215 total cpu time spent up to now is 277.8 secs Computing kpt #: 216 total cpu time spent up to now is 278.7 secs Computing kpt #: 217 total cpu time spent up to now is 279.6 secs Computing kpt #: 218 total cpu time spent up to now is 280.7 secs Computing kpt #: 219 total cpu time spent up to now is 281.7 secs Computing kpt #: 220 total cpu time spent up to now is 282.6 secs Computing kpt #: 221 total cpu time spent up to now is 283.5 secs Computing kpt #: 222 total cpu time spent up to now is 284.5 secs Computing kpt #: 223 total cpu time spent up to now is 285.4 secs Computing kpt #: 224 total cpu time spent up to now is 286.3 secs Computing kpt #: 225 total cpu time spent up to now is 287.1 secs Computing kpt #: 226 total cpu time spent up to now is 288.5 secs Computing kpt #: 227 total cpu time spent up to now is 289.5 secs Computing kpt #: 228 total cpu time spent up to now is 290.5 secs Computing kpt #: 229 total cpu time spent up to now is 291.5 secs Computing kpt #: 230 total cpu time spent up to now is 292.5 secs Computing kpt #: 231 total cpu time spent up to now is 293.5 secs Computing kpt #: 232 total cpu time spent up to now is 294.8 secs Computing kpt #: 233 total cpu time spent up to now is 295.9 secs Computing kpt #: 234 total cpu time spent up to now is 296.9 secs Computing kpt #: 235 total cpu time spent up to now is 297.9 secs Computing kpt #: 236 total cpu time spent up to now is 298.8 secs Computing kpt #: 237 total cpu time spent up to now is 299.8 secs Computing kpt #: 238 total cpu time spent up to now is 300.7 secs Computing kpt #: 239 total cpu time spent up to now is 301.8 secs Computing kpt #: 240 total cpu time spent up to now is 302.7 secs Computing kpt #: 241 total cpu time spent up to now is 303.5 secs Computing kpt #: 242 total cpu time spent up to now is 304.4 secs Computing kpt #: 243 total cpu time spent up to now is 305.2 secs Computing kpt #: 244 total cpu time spent up to now is 306.0 secs Computing kpt #: 245 total cpu time spent up to now is 306.9 secs Computing kpt #: 246 total cpu time spent up to now is 307.7 secs Computing kpt #: 247 total cpu time spent up to now is 308.5 secs Computing kpt #: 248 total cpu time spent up to now is 309.6 secs Computing kpt #: 249 total cpu time spent up to now is 310.4 secs Computing kpt #: 250 total cpu time spent up to now is 311.2 secs Computing kpt #: 251 total cpu time spent up to now is 312.0 secs Computing kpt #: 252 total cpu time spent up to now is 312.9 secs Computing kpt #: 253 total cpu time spent up to now is 313.8 secs Computing kpt #: 254 total cpu time spent up to now is 314.6 secs Computing kpt #: 255 total cpu time spent up to now is 315.5 secs Computing kpt #: 256 total cpu time spent up to now is 316.4 secs Computing kpt #: 257 total cpu time spent up to now is 317.3 secs Computing kpt #: 258 total cpu time spent up to now is 318.4 secs Computing kpt #: 259 total cpu time spent up to now is 319.5 secs Computing kpt #: 260 total cpu time spent up to now is 320.4 secs Computing kpt #: 261 total cpu time spent up to now is 321.4 secs Computing kpt #: 262 total cpu time spent up to now is 322.5 secs Computing kpt #: 263 total cpu time spent up to now is 323.7 secs Computing kpt #: 264 total cpu time spent up to now is 325.2 secs Computing kpt #: 265 total cpu time spent up to now is 326.2 secs Computing kpt #: 266 total cpu time spent up to now is 327.3 secs Computing kpt #: 267 total cpu time spent up to now is 328.4 secs Computing kpt #: 268 total cpu time spent up to now is 329.4 secs Computing kpt #: 269 total cpu time spent up to now is 330.5 secs Computing kpt #: 270 total cpu time spent up to now is 331.8 secs Computing kpt #: 271 total cpu time spent up to now is 332.9 secs Computing kpt #: 272 total cpu time spent up to now is 333.9 secs Computing kpt #: 273 total cpu time spent up to now is 334.9 secs Computing kpt #: 274 total cpu time spent up to now is 336.0 secs Computing kpt #: 275 total cpu time spent up to now is 337.0 secs Computing kpt #: 276 total cpu time spent up to now is 338.0 secs Computing kpt #: 277 total cpu time spent up to now is 339.2 secs Computing kpt #: 278 total cpu time spent up to now is 340.0 secs Computing kpt #: 279 total cpu time spent up to now is 340.9 secs Computing kpt #: 280 total cpu time spent up to now is 341.9 secs Computing kpt #: 281 total cpu time spent up to now is 342.8 secs Computing kpt #: 282 total cpu time spent up to now is 343.6 secs Computing kpt #: 283 total cpu time spent up to now is 344.5 secs Computing kpt #: 284 total cpu time spent up to now is 345.3 secs Computing kpt #: 285 total cpu time spent up to now is 346.4 secs Computing kpt #: 286 total cpu time spent up to now is 347.2 secs Computing kpt #: 287 total cpu time spent up to now is 348.1 secs Computing kpt #: 288 total cpu time spent up to now is 349.1 secs Computing kpt #: 289 total cpu time spent up to now is 350.0 secs Computing kpt #: 290 total cpu time spent up to now is 350.9 secs Computing kpt #: 291 total cpu time spent up to now is 351.7 secs Computing kpt #: 292 total cpu time spent up to now is 352.9 secs Computing kpt #: 293 total cpu time spent up to now is 354.2 secs Computing kpt #: 294 total cpu time spent up to now is 355.3 secs Computing kpt #: 295 total cpu time spent up to now is 356.3 secs Computing kpt #: 296 total cpu time spent up to now is 357.3 secs Computing kpt #: 297 total cpu time spent up to now is 358.3 secs Computing kpt #: 298 total cpu time spent up to now is 359.5 secs Computing kpt #: 299 total cpu time spent up to now is 360.5 secs Computing kpt #: 300 total cpu time spent up to now is 361.5 secs Computing kpt #: 301 total cpu time spent up to now is 362.3 secs Computing kpt #: 302 total cpu time spent up to now is 363.2 secs Computing kpt #: 303 total cpu time spent up to now is 364.1 secs Computing kpt #: 304 total cpu time spent up to now is 365.0 secs Computing kpt #: 305 total cpu time spent up to now is 365.9 secs Computing kpt #: 306 total cpu time spent up to now is 367.1 secs Computing kpt #: 307 total cpu time spent up to now is 368.0 secs Computing kpt #: 308 total cpu time spent up to now is 368.9 secs Computing kpt #: 309 total cpu time spent up to now is 369.8 secs Computing kpt #: 310 total cpu time spent up to now is 370.6 secs Computing kpt #: 311 total cpu time spent up to now is 371.6 secs Computing kpt #: 312 total cpu time spent up to now is 372.7 secs Computing kpt #: 313 total cpu time spent up to now is 374.0 secs Computing kpt #: 314 total cpu time spent up to now is 375.0 secs Computing kpt #: 315 total cpu time spent up to now is 376.0 secs Computing kpt #: 316 total cpu time spent up to now is 377.0 secs Computing kpt #: 317 total cpu time spent up to now is 378.0 secs Computing kpt #: 318 total cpu time spent up to now is 379.0 secs Computing kpt #: 319 total cpu time spent up to now is 380.3 secs Computing kpt #: 320 total cpu time spent up to now is 381.3 secs Computing kpt #: 321 total cpu time spent up to now is 382.2 secs Computing kpt #: 322 total cpu time spent up to now is 383.8 secs Computing kpt #: 323 total cpu time spent up to now is 384.8 secs Computing kpt #: 324 total cpu time spent up to now is 386.1 secs Computing kpt #: 325 total cpu time spent up to now is 387.1 secs Computing kpt #: 326 total cpu time spent up to now is 388.1 secs Computing kpt #: 327 total cpu time spent up to now is 389.1 secs Computing kpt #: 328 total cpu time spent up to now is 390.2 secs Computing kpt #: 329 total cpu time spent up to now is 391.3 secs Computing kpt #: 330 total cpu time spent up to now is 392.6 secs Computing kpt #: 331 total cpu time spent up to now is 393.6 secs Computing kpt #: 332 total cpu time spent up to now is 394.6 secs Computing kpt #: 333 total cpu time spent up to now is 395.6 secs Computing kpt #: 334 total cpu time spent up to now is 396.8 secs ethr = 5.00E-11, avg # of iterations = 22.1 total cpu time spent up to now is 396.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 7631 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.4585 -3.4585 5.3226 5.3226 5.3528 5.3528 5.3528 5.3528 7.5366 7.5366 7.7831 7.7831 7.7933 7.7933 7.7933 7.7933 k = 0.0100-0.0058 0.0082 ( 7623 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.4575 -3.4575 5.3167 5.3167 5.3464 5.3464 5.3471 5.3471 7.5419 7.5419 7.7875 7.7875 7.7974 7.7974 7.8004 7.8004 k = 0.0200-0.0115 0.0163 ( 7615 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.4543 -3.4543 5.2991 5.2991 5.3276 5.3276 5.3304 5.3304 7.5568 7.5568 7.7948 7.7948 7.8163 7.8163 7.8216 7.8216 k = 0.0300-0.0173 0.0245 ( 7591 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.4491 -3.4491 5.2699 5.2699 5.2975 5.2975 5.3031 5.3031 7.5783 7.5783 7.8057 7.8057 7.8506 7.8506 7.8562 7.8562 k = 0.0400-0.0231 0.0327 ( 7559 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.4418 -3.4418 5.2296 5.2296 5.2577 5.2577 5.2664 5.2664 7.6009 7.6009 7.8262 7.8262 7.8980 7.8980 7.9032 7.9032 k = 0.0500-0.0289 0.0408 ( 7551 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.4324 -3.4324 5.1786 5.1786 5.2100 5.2100 5.2212 5.2212 7.6184 7.6184 7.8617 7.8617 7.9567 7.9567 7.9614 7.9614 k = 0.0600-0.0346 0.0490 ( 7551 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.4210 -3.4210 5.1179 5.1179 5.1561 5.1561 5.1689 5.1689 7.6271 7.6271 7.9147 7.9147 8.0254 8.0254 8.0295 8.0295 k = 0.0700-0.0404 0.0572 ( 7559 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.4074 -3.4074 5.0487 5.0487 5.0970 5.0970 5.1106 5.1106 7.6270 7.6270 7.9838 7.9838 8.1026 8.1026 8.1062 8.1062 k = 0.0800-0.0462 0.0653 ( 7559 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.3918 -3.3918 4.9724 4.9724 5.0335 5.0335 5.0475 5.0475 7.6204 7.6204 8.0658 8.0658 8.1871 8.1871 8.1902 8.1902 k = 0.0900-0.0520 0.0735 ( 7563 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.3742 -3.3742 4.8902 4.8902 4.9666 4.9666 4.9806 4.9806 7.6089 7.6089 8.1576 8.1576 8.2775 8.2775 8.2804 8.2804 k = 0.1000-0.0577 0.0816 ( 7571 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.3545 -3.3545 4.8030 4.8030 4.8970 4.8970 4.9108 4.9108 7.5939 7.5939 8.2564 8.2564 8.3726 8.3726 8.3755 8.3755 k = 0.1100-0.0635 0.0898 ( 7571 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.3328 -3.3328 4.7116 4.7116 4.8254 4.8254 4.8390 4.8390 7.5762 7.5762 8.3546 8.3546 8.4715 8.4715 8.4747 8.4747 k = 0.1200-0.0693 0.0980 ( 7563 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.3090 -3.3090 4.6165 4.6165 4.7525 4.7525 4.7657 4.7657 7.5563 7.5563 8.3554 8.3554 8.5125 8.5125 8.5732 8.5732 k = 0.1300-0.0751 0.1061 ( 7551 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7169 -40.7169 -37.3826 -37.3826 -37.0950 -37.0950 -37.0949 -37.0949 -3.2833 -3.2833 4.5181 4.5181 4.6787 4.6787 4.6916 4.6916 7.5346 7.5346 8.2083 8.2083 8.6144 8.6144 8.6770 8.6770 k = 0.1400-0.0808 0.1143 ( 7551 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7169 -40.7169 -37.3826 -37.3826 -37.0950 -37.0950 -37.0949 -37.0949 -3.2555 -3.2555 4.4170 4.4170 4.6046 4.6046 4.6171 4.6171 7.5113 7.5113 8.0518 8.0518 8.7346 8.7346 8.7822 8.7822 k = 0.1500-0.0866 0.1225 ( 7559 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7169 -40.7169 -37.3826 -37.3826 -37.0950 -37.0950 -37.0950 -37.0950 -3.2259 -3.2259 4.3134 4.3134 4.5305 4.5305 4.5427 4.5427 7.4868 7.4868 7.8982 7.8982 8.8607 8.8607 8.8885 8.8885 k = 0.1600-0.0924 0.1306 ( 7559 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7170 -40.7170 -37.3826 -37.3826 -37.0950 -37.0950 -37.0950 -37.0950 -3.1942 -3.1942 4.2075 4.2075 4.4568 4.4568 4.4687 4.4687 7.4611 7.4611 7.7491 7.7491 8.9869 8.9869 8.9988 8.9988 k = 0.1700-0.0981 0.1388 ( 7559 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7170 -40.7170 -37.3826 -37.3826 -37.0950 -37.0950 -37.0950 -37.0950 -3.1607 -3.1607 4.0997 4.0997 4.3838 4.3838 4.3954 4.3954 7.4338 7.4338 7.6054 7.6054 9.0972 9.0972 9.1061 9.1061 k = 0.1800-0.1039 0.1470 ( 7559 PWs) bands (ev): -70.4281 -70.4281 -41.6340 -41.6340 -40.7170 -40.7170 -37.3827 -37.3827 -37.0950 -37.0950 -37.0950 -37.0950 -3.1252 -3.1252 3.9900 3.9900 4.3117 4.3117 4.3230 4.3230 7.4019 7.4019 7.4709 7.4709 9.2027 9.2027 9.2117 9.2117 k = 0.1900-0.1097 0.1551 ( 7559 PWs) bands (ev): -70.4281 -70.4281 -41.6340 -41.6340 -40.7170 -40.7170 -37.3827 -37.3827 -37.0950 -37.0950 -37.0950 -37.0950 -3.0879 -3.0879 3.8787 3.8787 4.2407 4.2407 4.2517 4.2517 7.3202 7.3202 7.3909 7.3909 9.3068 9.3068 9.3163 9.3163 k = 0.2000-0.1155 0.1633 ( 7559 PWs) bands (ev): -70.4281 -70.4281 -41.6340 -41.6340 -40.7170 -40.7170 -37.3827 -37.3827 -37.0950 -37.0950 -37.0950 -37.0950 -3.0488 -3.0488 3.7659 3.7659 4.1711 4.1711 4.1818 4.1818 7.1958 7.1958 7.3587 7.3587 9.4097 9.4097 9.4197 9.4197 k = 0.2100-0.1212 0.1715 ( 7559 PWs) bands (ev): -70.4281 -70.4281 -41.6340 -41.6340 -40.7170 -40.7170 -37.3827 -37.3827 -37.0950 -37.0950 -37.0950 -37.0950 -3.0079 -3.0079 3.6519 3.6519 4.1029 4.1029 4.1134 4.1134 7.0730 7.0730 7.3299 7.3299 9.5114 9.5114 9.5219 9.5219 k = 0.2200-0.1270 0.1796 ( 7563 PWs) bands (ev): -70.4281 -70.4281 -41.6340 -41.6340 -40.7170 -40.7170 -37.3827 -37.3827 -37.0950 -37.0950 -37.0950 -37.0950 -2.9653 -2.9653 3.5367 3.5367 4.0364 4.0364 4.0466 4.0466 6.9550 6.9550 7.3017 7.3017 9.6118 9.6118 9.6229 9.6229 k = 0.2300-0.1328 0.1878 ( 7559 PWs) bands (ev): -70.4281 -70.4281 -41.6340 -41.6340 -40.7170 -40.7170 -37.3827 -37.3827 -37.0950 -37.0950 -37.0950 -37.0950 -2.9210 -2.9210 3.4207 3.4207 3.9716 3.9716 3.9816 3.9816 6.8421 6.8421 7.2738 7.2738 9.7111 9.7111 9.7227 9.7227 k = 0.2400-0.1386 0.1960 ( 7559 PWs) bands (ev): -70.4281 -70.4281 -41.6340 -41.6340 -40.7170 -40.7170 -37.3827 -37.3827 -37.0950 -37.0950 -37.0950 -37.0950 -2.8751 -2.8751 3.3039 3.3039 3.9086 3.9086 3.9184 3.9184 6.7344 6.7344 7.2461 7.2461 9.8094 9.8094 9.8214 9.8214 k = 0.2500-0.1443 0.2041 ( 7563 PWs) bands (ev): -70.4281 -70.4281 -41.6339 -41.6339 -40.7170 -40.7170 -37.3827 -37.3827 -37.0950 -37.0950 -37.0950 -37.0950 -2.8276 -2.8276 3.1867 3.1867 3.8475 3.8475 3.8571 3.8571 6.6319 6.6319 7.2188 7.2188 9.9067 9.9067 9.9191 9.9191 k = 0.2600-0.1501 0.2123 ( 7551 PWs) bands (ev): -70.4281 -70.4281 -41.6339 -41.6339 -40.7170 -40.7170 -37.3827 -37.3827 -37.0951 -37.0951 -37.0950 -37.0950 -2.7787 -2.7787 3.0691 3.0691 3.7884 3.7884 3.7979 3.7979 6.5346 6.5346 7.1919 7.1919 10.0033 10.0033 10.0160 10.0160 k = 0.2700-0.1559 0.2205 ( 7551 PWs) bands (ev): -70.4281 -70.4281 -41.6339 -41.6339 -40.7170 -40.7170 -37.3827 -37.3827 -37.0951 -37.0951 -37.0950 -37.0950 -2.7283 -2.7283 2.9516 2.9516 3.7314 3.7314 3.7407 3.7407 6.4425 6.4425 7.1655 7.1655 10.0993 10.0993 10.1124 10.1124 k = 0.2800-0.1617 0.2286 ( 7559 PWs) bands (ev): -70.4281 -70.4281 -41.6339 -41.6339 -40.7170 -40.7170 -37.3827 -37.3827 -37.0951 -37.0951 -37.0950 -37.0950 -2.6767 -2.6767 2.8342 2.8342 3.6765 3.6765 3.6856 3.6856 6.3553 6.3553 7.1397 7.1397 10.1949 10.1949 10.2082 10.2082 k = 0.2900-0.1674 0.2368 ( 7551 PWs) bands (ev): -70.4281 -70.4281 -41.6339 -41.6339 -40.7171 -40.7171 -37.3827 -37.3827 -37.0951 -37.0951 -37.0950 -37.0950 -2.6238 -2.6238 2.7173 2.7173 3.6238 3.6238 3.6328 3.6328 6.2730 6.2730 7.1145 7.1145 10.2902 10.2902 10.3038 10.3038 k = 0.3000-0.1732 0.2449 ( 7551 PWs) bands (ev): -70.4281 -70.4281 -41.6339 -41.6339 -40.7171 -40.7171 -37.3827 -37.3827 -37.0951 -37.0951 -37.0951 -37.0951 -2.5699 -2.5699 2.6012 2.6012 3.5734 3.5734 3.5822 3.5822 6.1955 6.1955 7.0901 7.0901 10.3854 10.3854 10.3991 10.3991 k = 0.3100-0.1790 0.2531 ( 7527 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3827 -37.3827 -37.0951 -37.0951 -37.0951 -37.0951 -2.5151 -2.5151 2.4861 2.4861 3.5251 3.5251 3.5338 3.5338 6.1227 6.1227 7.0664 7.0664 10.4805 10.4805 10.4945 10.4945 k = 0.3200-0.1848 0.2613 ( 7527 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3828 -37.0951 -37.0951 -37.0951 -37.0951 -2.4595 -2.4595 2.3724 2.3724 3.4792 3.4792 3.4878 3.4878 6.0545 6.0545 7.0436 7.0436 10.5757 10.5757 10.5898 10.5898 k = 0.3300-0.1905 0.2694 ( 7527 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3828 -37.0951 -37.0951 -37.0951 -37.0951 -2.4034 -2.4034 2.2604 2.2604 3.4357 3.4357 3.4441 3.4441 5.9907 5.9907 7.0217 7.0217 10.6709 10.6709 10.6852 10.6852 k = 0.3400-0.1963 0.2776 ( 7523 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3828 -37.0951 -37.0951 -37.0951 -37.0951 -2.3468 -2.3468 2.1505 2.1505 3.3944 3.3944 3.4028 3.4028 5.9312 5.9312 7.0008 7.0008 10.7662 10.7662 10.7807 10.7807 k = 0.3500-0.2021 0.2858 ( 7524 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3828 -37.0951 -37.0951 -37.0951 -37.0951 -2.2902 -2.2902 2.0430 2.0430 3.3556 3.3556 3.3639 3.3639 5.8760 5.8760 6.9809 6.9809 10.8616 10.8616 10.8761 10.8761 k = 0.3600-0.2078 0.2939 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3828 -37.0951 -37.0951 -37.0951 -37.0951 -2.2337 -2.2337 1.9383 1.9383 3.3192 3.3192 3.3274 3.3274 5.8249 5.8249 6.9621 6.9621 10.9568 10.9568 10.9715 10.9715 k = 0.3700-0.2136 0.3021 ( 7520 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3828 -37.0951 -37.0951 -37.0951 -37.0951 -2.1776 -2.1776 1.8369 1.8369 3.2852 3.2852 3.2934 3.2934 5.7777 5.7777 6.9444 6.9444 11.0519 11.0519 11.0667 11.0667 k = 0.3800-0.2194 0.3103 ( 7520 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -2.1224 -2.1224 1.7392 1.7392 3.2537 3.2537 3.2618 3.2618 5.7345 5.7345 6.9278 6.9278 11.1464 11.1464 11.1613 11.1613 k = 0.3900-0.2252 0.3184 ( 7520 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -2.0684 -2.0684 1.6457 1.6457 3.2247 3.2247 3.2326 3.2326 5.6950 5.6950 6.9125 6.9125 11.2401 11.2401 11.2552 11.2552 k = 0.4000-0.2309 0.3266 ( 7516 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -2.0161 -2.0161 1.5571 1.5571 3.1981 3.1981 3.2060 3.2060 5.6593 5.6593 6.8984 6.8984 11.3325 11.3325 11.3477 11.3477 k = 0.4100-0.2367 0.3348 ( 7524 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -1.9660 -1.9660 1.4738 1.4738 3.1740 3.1740 3.1819 3.1819 5.6272 5.6272 6.8855 6.8855 11.4230 11.4230 11.4384 11.4384 k = 0.4200-0.2425 0.3429 ( 7516 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -1.9186 -1.9186 1.3966 1.3966 3.1525 3.1525 3.1603 3.1603 5.5987 5.5987 6.8739 6.8739 11.5108 11.5108 11.5263 11.5263 k = 0.4300-0.2483 0.3511 ( 7516 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -1.8746 -1.8746 1.3261 1.3261 3.1334 3.1334 3.1412 3.1412 5.5737 5.5737 6.8636 6.8636 11.5950 11.5950 11.6106 11.6106 k = 0.4400-0.2540 0.3593 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -1.8346 -1.8346 1.2630 1.2630 3.1169 3.1169 3.1246 3.1246 5.5521 5.5521 6.8547 6.8547 11.6741 11.6741 11.6899 11.6899 k = 0.4500-0.2598 0.3674 ( 7532 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -1.7992 -1.7992 1.2080 1.2080 3.1029 3.1029 3.1106 3.1106 5.5340 5.5340 6.8470 6.8470 11.7467 11.7467 11.7627 11.7627 k = 0.4600-0.2656 0.3756 ( 7536 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -1.7691 -1.7691 1.1618 1.1618 3.0915 3.0915 3.0991 3.0991 5.5192 5.5192 6.8408 6.8408 11.8107 11.8107 11.8269 11.8269 k = 0.4700-0.2714 0.3838 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -1.7450 -1.7450 1.1251 1.1251 3.0825 3.0825 3.0902 3.0902 5.5077 5.5077 6.8359 6.8359 11.8640 11.8640 11.8804 11.8804 k = 0.4800-0.2771 0.3919 ( 7520 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -1.7273 -1.7273 1.0984 1.0984 3.0762 3.0762 3.0838 3.0838 5.4995 5.4995 6.8324 6.8324 11.9044 11.9044 11.9208 11.9208 k = 0.4900-0.2829 0.4001 ( 7496 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -1.7166 -1.7166 1.0822 1.0822 3.0723 3.0723 3.0800 3.0800 5.4946 5.4946 6.8304 6.8304 11.9296 11.9296 11.9461 11.9461 k = 0.5000-0.2887 0.4082 ( 7488 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -1.7129 -1.7129 1.0768 1.0768 3.0711 3.0711 3.0787 3.0787 5.4930 5.4930 6.8297 6.8297 11.9382 11.9382 11.9548 11.9548 k = 0.5000-0.2887 0.4082 ( 7488 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -1.7129 -1.7129 1.0768 1.0768 3.0711 3.0711 3.0787 3.0787 5.4930 5.4930 6.8297 6.8297 11.9382 11.9382 11.9548 11.9548 k = 0.5000-0.2771 0.4164 ( 7498 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -1.7129 -1.7128 1.0775 1.0778 3.0681 3.0686 3.0758 3.0761 5.4987 5.4989 6.8351 6.8353 11.9249 11.9250 11.9504 11.9506 k = 0.5000-0.2656 0.4246 ( 7506 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -1.7126 -1.7125 1.0800 1.0805 3.0598 3.0606 3.0677 3.0682 5.5161 5.5165 6.8516 6.8519 11.8733 11.8734 11.9508 11.9516 k = 0.5000-0.2540 0.4327 ( 7526 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -1.7122 -1.7120 1.0842 1.0849 3.0460 3.0473 3.0546 3.0555 5.5448 5.5454 6.8789 6.8794 11.7887 11.7888 11.9547 11.9561 k = 0.5000-0.2425 0.4409 ( 7526 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -1.7117 -1.7114 1.0900 1.0910 3.0269 3.0287 3.0373 3.0384 5.5845 5.5852 6.9167 6.9174 11.6779 11.6782 11.9606 11.9626 k = 0.5000-0.2309 0.4491 ( 7534 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -1.7109 -1.7105 1.0975 1.0987 3.0027 3.0049 3.0165 3.0178 5.6345 5.6354 6.9647 6.9656 11.5466 11.5470 11.9680 11.9707 k = 0.5000-0.2194 0.4572 ( 7526 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -1.7101 -1.7096 1.1067 1.1081 2.9739 2.9766 2.9926 2.9942 5.6944 5.6955 7.0224 7.0235 11.3997 11.4002 11.9762 11.9797 k = 0.5000-0.2078 0.4654 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -1.7091 -1.7085 1.1173 1.1190 2.9412 2.9442 2.9664 2.9682 5.7635 5.7646 7.0893 7.0905 11.2412 11.2417 11.9842 11.9887 k = 0.5000-0.1963 0.4736 ( 7532 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -1.7079 -1.7073 1.1295 1.1315 2.9050 2.9084 2.9384 2.9404 5.8410 5.8423 7.1648 7.1662 11.0741 11.0747 11.9899 11.9957 k = 0.5000-0.1848 0.4817 ( 7524 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -1.7067 -1.7060 1.1431 1.1453 2.8660 2.8698 2.9092 2.9114 5.9265 5.9279 7.2484 7.2499 10.9009 10.9015 11.9882 11.9957 k = 0.5000-0.1732 0.4899 ( 7532 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3828 -37.0953 -37.0952 -37.0951 -37.0951 -1.7054 -1.7046 1.1580 1.1605 2.8248 2.8290 2.8793 2.8817 6.0193 6.0207 7.3395 7.3411 10.7233 10.7240 11.9666 11.9761 k = 0.5000-0.1617 0.4981 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3828 -37.0953 -37.0952 -37.0951 -37.0951 -1.7040 -1.7032 1.1741 1.1769 2.7820 2.7866 2.8493 2.8519 6.1189 6.1204 7.4376 7.4392 10.5429 10.5436 11.9015 11.9111 k = 0.5000-0.1501 0.5062 ( 7520 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3828 -37.0953 -37.0952 -37.0951 -37.0951 -1.7026 -1.7017 1.1913 1.1944 2.7382 2.7432 2.8197 2.8224 6.2248 6.2263 7.5420 7.5437 10.3606 10.3614 11.7822 11.7893 k = 0.5000-0.1386 0.5144 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3828 -37.0953 -37.0952 -37.0951 -37.0951 -1.7012 -1.7002 1.2093 1.2128 2.6939 2.6993 2.7908 2.7936 6.3364 6.3380 7.6522 7.6541 10.1775 10.1783 11.6295 11.6344 k = 0.5000-0.1270 0.5226 ( 7532 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3828 -37.0953 -37.0952 -37.0951 -37.0951 -1.6998 -1.6987 1.2280 1.2319 2.6498 2.6556 2.7630 2.7660 6.4535 6.4551 7.7677 7.7696 9.9942 9.9949 11.4627 11.4661 k = 0.5000-0.1155 0.5307 ( 7524 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3828 -37.0953 -37.0952 -37.0951 -37.0951 -1.6984 -1.6973 1.2472 1.2514 2.6063 2.6126 2.7367 2.7398 6.5756 6.5772 7.8879 7.8899 9.8112 9.8120 11.2904 11.2929 k = 0.5000-0.1039 0.5389 ( 7520 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3828 -37.0953 -37.0952 -37.0951 -37.0951 -1.6970 -1.6959 1.2665 1.2712 2.5641 2.5708 2.7122 2.7153 6.7024 6.7040 8.0121 8.0142 9.6292 9.6300 11.1166 11.1186 k = 0.5000-0.0924 0.5471 ( 7520 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3828 -37.0953 -37.0952 -37.0951 -37.0951 -1.6958 -1.6946 1.2857 1.2908 2.5238 2.5310 2.6896 2.6928 6.8335 6.8351 8.1396 8.1418 9.4485 9.4493 10.9436 10.9452 k = 0.5000-0.0808 0.5552 ( 7526 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.6946 -1.6934 1.3044 1.3098 2.4860 2.4936 2.6692 2.6725 6.9685 6.9702 8.2695 8.2718 9.2696 9.2704 10.7728 10.7742 k = 0.5000-0.0693 0.5634 ( 7518 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.6935 -1.6923 1.3220 1.3279 2.4513 2.4593 2.6512 2.6546 7.1070 7.1087 8.4006 8.4030 9.0930 9.0938 10.6060 10.6073 k = 0.5000-0.0577 0.5715 ( 7522 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.6926 -1.6913 1.3383 1.3445 2.4203 2.4287 2.6358 2.6391 7.2485 7.2502 8.5310 8.5337 8.9192 8.9200 10.4451 10.4464 k = 0.5000-0.0462 0.5797 ( 7516 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.6918 -1.6905 1.3525 1.3591 2.3938 2.4026 2.6229 2.6264 7.3921 7.3939 8.6579 8.6610 8.7494 8.7500 10.2929 10.2943 k = 0.5000-0.0346 0.5879 ( 7520 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.6912 -1.6899 1.3643 1.3712 2.3723 2.3814 2.6129 2.6163 7.5361 7.5380 8.5845 8.5853 8.7773 8.7804 10.1541 10.1558 k = 0.5000-0.0231 0.5960 ( 7516 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.6907 -1.6894 1.3731 1.3803 2.3565 2.3659 2.6056 2.6091 7.6765 7.6785 8.4294 8.4301 8.8801 8.8836 10.0370 10.0390 k = 0.5000-0.0115 0.6042 ( 7524 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.6905 -1.6891 1.3786 1.3859 2.3468 2.3563 2.6013 2.6047 7.8002 7.8025 8.2970 8.2973 8.9535 8.9573 9.9550 9.9572 k = 0.5000 0.0000 0.6124 ( 7520 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.6904 -1.6890 1.3804 1.3878 2.3435 2.3531 2.5998 2.6033 7.8601 7.8627 8.2341 8.2341 8.9808 8.9848 9.9247 9.9271 k = 0.5000 0.0000 0.6124 ( 7520 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.6904 -1.6890 1.3804 1.3878 2.3435 2.3531 2.5998 2.6033 7.8601 7.8627 8.2341 8.2341 8.9808 8.9848 9.9247 9.9271 k = 0.4931 0.0120 0.6124 ( 7524 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.6911 -1.6898 1.3796 1.3870 2.3419 2.3514 2.6064 2.6097 7.8251 7.8276 8.2651 8.2654 8.9733 8.9772 9.9409 9.9432 k = 0.4861 0.0241 0.6124 ( 7527 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.6932 -1.6919 1.3772 1.3845 2.3363 2.3452 2.6268 2.6297 7.7379 7.7400 8.3417 8.3424 8.9538 8.9576 9.9854 9.9875 k = 0.4792 0.0361 0.6124 ( 7521 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.6965 -1.6952 1.3732 1.3803 2.3265 2.3347 2.6604 2.6628 7.6241 7.6260 8.4400 8.4409 8.9276 8.9311 10.0513 10.0532 k = 0.4722 0.0481 0.6124 ( 7521 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.7006 -1.6993 1.3677 1.3748 2.3136 2.3211 2.7053 2.7072 7.4972 7.4988 8.5481 8.5492 8.8988 8.9021 10.1327 10.1344 k = 0.4653 0.0601 0.6124 ( 7521 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.7054 -1.7041 1.3612 1.3681 2.2988 2.3057 2.7593 2.7608 7.3633 7.3648 8.6604 8.6619 8.8711 8.8744 10.2251 10.2267 k = 0.4583 0.0722 0.6124 ( 7521 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.7106 -1.7093 1.3538 1.3606 2.2833 2.2897 2.8203 2.8216 7.2265 7.2278 8.7669 8.7694 8.8537 8.8573 10.3254 10.3269 k = 0.4514 0.0842 0.6124 ( 7527 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.7161 -1.7149 1.3460 1.3526 2.2678 2.2738 2.8866 2.8877 7.0893 7.0905 8.7986 8.8007 8.9175 8.9192 10.4313 10.4329 k = 0.4444 0.0962 0.6124 ( 7529 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.7217 -1.7205 1.3379 1.3444 2.2527 2.2585 2.9565 2.9574 6.9540 6.9551 8.7808 8.7828 9.0342 9.0351 10.5413 10.5429 k = 0.4375 0.1083 0.6124 ( 7511 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.7273 -1.7261 1.3298 1.3362 2.2386 2.2442 3.0284 3.0292 6.8224 6.8235 8.7608 8.7627 9.1563 9.1571 10.6540 10.6557 k = 0.4306 0.1203 0.6124 ( 7522 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.7326 -1.7314 1.3220 1.3283 2.2256 2.2309 3.1006 3.1013 6.6965 6.6975 8.7423 8.7442 9.2795 9.2803 10.7681 10.7701 k = 0.4236 0.1323 0.6124 ( 7518 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.7376 -1.7364 1.3148 1.3209 2.2138 2.2190 3.1716 3.1722 6.5781 6.5789 8.7260 8.7278 9.4024 9.4032 10.8821 10.8846 k = 0.4167 0.1443 0.6124 ( 7530 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.7421 -1.7410 1.3081 1.3142 2.2034 2.2086 3.2394 3.2399 6.4690 6.4698 8.7120 8.7137 9.5236 9.5243 10.9933 10.9966 k = 0.4097 0.1564 0.6124 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.7461 -1.7450 1.3023 1.3083 2.1946 2.1996 3.3021 3.3025 6.3713 6.3721 8.7002 8.7018 9.6411 9.6417 11.0944 11.0996 k = 0.4028 0.1684 0.6124 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.7495 -1.7484 1.2974 1.3034 2.1872 2.1922 3.3575 3.3579 6.2872 6.2880 8.6906 8.6922 9.7522 9.7527 11.1569 11.1651 k = 0.3958 0.1804 0.6124 ( 7523 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.7522 -1.7511 1.2935 1.2994 2.1815 2.1864 3.4037 3.4039 6.2189 6.2196 8.6832 8.6847 9.8526 9.8530 11.1327 11.1402 k = 0.3889 0.1925 0.6124 ( 7521 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.7542 -1.7531 1.2906 1.2966 2.1774 2.1822 3.4384 3.4385 6.1682 6.1689 8.6779 8.6794 9.9357 9.9359 11.0703 11.0764 k = 0.3819 0.2045 0.6124 ( 7525 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.7554 -1.7543 1.2889 1.2948 2.1749 2.1797 3.4600 3.4601 6.1371 6.1378 8.6748 8.6762 9.9923 9.9923 11.0202 11.0256 k = 0.3750 0.2165 0.6124 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.7558 -1.7547 1.2883 1.2942 2.1740 2.1789 3.4674 3.4674 6.1266 6.1273 8.6737 8.6752 10.0126 10.0126 11.0014 11.0067 k = 0.3750 0.2165 0.6124 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.7558 -1.7547 1.2883 1.2942 2.1740 2.1789 3.4674 3.4674 6.1266 6.1273 8.6737 8.6752 10.0126 10.0126 11.0014 11.0067 k = 0.3679 0.2124 0.6008 ( 7526 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.7691 -1.7680 1.3049 1.3112 2.1467 2.1520 3.5122 3.5123 6.1589 6.1595 8.8679 8.8694 9.8833 9.8834 10.9220 10.9273 k = 0.3608 0.2083 0.5893 ( 7518 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.7849 -1.7838 1.3209 1.3276 2.1279 2.1335 3.5594 3.5594 6.1911 6.1917 9.0673 9.0689 9.7562 9.7562 10.8425 10.8479 k = 0.3538 0.2043 0.5777 ( 7518 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.8031 -1.8020 1.3365 1.3434 2.1177 2.1236 3.6087 3.6087 6.2235 6.2240 9.2713 9.2731 9.6314 9.6314 10.7633 10.7687 k = 0.3467 0.2002 0.5662 ( 7518 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.8240 -1.8228 1.3519 1.3590 2.1162 2.1223 3.6602 3.6602 6.2562 6.2566 9.4786 9.4811 9.5092 9.5096 10.6846 10.6901 k = 0.3396 0.1961 0.5546 ( 7532 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.8475 -1.8464 1.3676 1.3748 2.1230 2.1293 3.7138 3.7138 6.2893 6.2896 9.3891 9.3892 9.6902 9.6925 10.6069 10.6125 k = 0.3325 0.1920 0.5430 ( 7532 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.8737 -1.8726 1.3843 1.3915 2.1378 2.1442 3.7695 3.7695 6.3229 6.3232 9.2722 9.2722 9.9021 9.9050 10.5310 10.5368 k = 0.3255 0.1879 0.5315 ( 7532 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.9026 -1.9015 1.4025 1.4096 2.1600 2.1663 3.8271 3.8271 6.3572 6.3574 9.1582 9.1582 10.1101 10.1142 10.4598 10.4662 k = 0.3184 0.1838 0.5199 ( 7526 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.9341 -1.9331 1.4230 1.4300 2.1888 2.1950 3.8866 3.8866 6.3923 6.3924 9.0472 9.0472 10.2816 10.2864 10.4224 10.4284 k = 0.3113 0.1797 0.5084 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0950 -1.9682 -1.9673 1.4464 1.4532 2.2236 2.2297 3.9479 3.9479 6.4281 6.4281 8.9395 8.9395 10.2783 10.2801 10.4454 10.4454 k = 0.3042 0.1757 0.4968 ( 7526 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0950 -2.0048 -2.0038 1.4731 1.4797 2.2638 2.2697 4.0109 4.0109 6.4647 6.4647 8.8352 8.8352 10.2126 10.2159 10.3274 10.3274 k = 0.2972 0.1716 0.4853 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0950 -2.0436 -2.0427 1.5037 1.5100 2.3089 2.3146 4.0754 4.0755 6.5021 6.5022 8.7344 8.7344 10.1428 10.1465 10.2119 10.2119 k = 0.2901 0.1675 0.4737 ( 7522 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3827 -37.0953 -37.0951 -37.0951 -37.0950 -2.0844 -2.0836 1.5385 1.5445 2.3583 2.3639 4.1414 4.1414 6.5404 6.5406 8.6373 8.6373 10.0730 10.0769 10.0989 10.0991 k = 0.2830 0.1634 0.4622 ( 7526 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0953 -37.0951 -37.0951 -37.0950 -2.1272 -2.1264 1.5776 1.5834 2.4116 2.4171 4.2087 4.2087 6.5796 6.5799 8.5442 8.5442 9.9882 9.9885 10.0050 10.0084 k = 0.2759 0.1593 0.4506 ( 7526 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0953 -37.0951 -37.0951 -37.0950 -2.1716 -2.1709 1.6212 1.6267 2.4686 2.4739 4.2771 4.2771 6.6197 6.6201 8.4552 8.4552 9.8807 9.8808 9.9376 9.9412 k = 0.2689 0.1552 0.4391 ( 7530 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.2175 -2.2168 1.6693 1.6746 2.5289 2.5339 4.3463 4.3463 6.6607 6.6611 8.3705 8.3705 9.7756 9.7757 9.8722 9.8758 k = 0.2618 0.1511 0.4275 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.2646 -2.2639 1.7221 1.7272 2.5921 2.5970 4.4163 4.4163 6.7025 6.7029 8.2904 8.2904 9.6731 9.6731 9.8087 9.8122 k = 0.2547 0.1471 0.4160 ( 7520 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.3126 -2.3120 1.7794 1.7843 2.6582 2.6630 4.4866 4.4866 6.7450 6.7456 8.2152 8.2152 9.5733 9.5733 9.7473 9.7507 k = 0.2476 0.1430 0.4044 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.3614 -2.3608 1.8412 1.8459 2.7269 2.7316 4.5571 4.5571 6.7883 6.7889 8.1452 8.1452 9.4761 9.4761 9.6881 9.6914 k = 0.2406 0.1389 0.3928 ( 7534 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.4106 -2.4102 1.9075 1.9119 2.7981 2.8026 4.6273 4.6274 6.8322 6.8329 8.0807 8.0807 9.3815 9.3816 9.6312 9.6344 k = 0.2335 0.1348 0.3813 ( 7534 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.4602 -2.4598 1.9780 1.9822 2.8716 2.8760 4.6970 4.6970 6.8767 6.8774 8.0222 8.0222 9.2897 9.2897 9.5769 9.5800 k = 0.2264 0.1307 0.3697 ( 7538 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.5099 -2.5095 2.0528 2.0568 2.9473 2.9515 4.7657 4.7657 6.9216 6.9224 7.9699 7.9699 9.2005 9.2006 9.5253 9.5282 k = 0.2193 0.1266 0.3582 ( 7538 PWs) bands (ev): -70.4281 -70.4281 -41.6339 -41.6339 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.5595 -2.5592 2.1316 2.1354 3.0250 3.0291 4.8329 4.8329 6.9667 6.9676 7.9245 7.9245 9.1141 9.1141 9.4765 9.4793 k = 0.2123 0.1226 0.3466 ( 7530 PWs) bands (ev): -70.4281 -70.4281 -41.6339 -41.6339 -40.7170 -40.7170 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.6088 -2.6085 2.2144 2.2180 3.1046 3.1086 4.8982 4.8982 7.0120 7.0129 7.8863 7.8863 9.0303 9.0304 9.4308 9.4334 k = 0.2052 0.1185 0.3351 ( 7526 PWs) bands (ev): -70.4281 -70.4281 -41.6339 -41.6339 -40.7170 -40.7170 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.6577 -2.6575 2.3010 2.3045 3.1860 3.1899 4.9610 4.9610 7.0572 7.0582 7.8559 7.8559 8.9493 8.9493 9.3884 9.3907 k = 0.1981 0.1144 0.3235 ( 7516 PWs) bands (ev): -70.4281 -70.4281 -41.6339 -41.6339 -40.7170 -40.7170 -37.3827 -37.3827 -37.0951 -37.0950 -37.0950 -37.0950 -2.7060 -2.7058 2.3913 2.3947 3.2691 3.2729 5.0209 5.0209 7.1021 7.1032 7.8339 7.8339 8.8710 8.8710 9.3494 9.3514 k = 0.1910 0.1103 0.3120 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6339 -41.6339 -40.7170 -40.7170 -37.3827 -37.3827 -37.0951 -37.0950 -37.0950 -37.0950 -2.7536 -2.7534 2.4852 2.4884 3.3538 3.3575 5.0772 5.0772 7.1464 7.1476 7.8207 7.8207 8.7954 8.7954 9.3141 9.3156 k = 0.1840 0.1062 0.3004 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6339 -41.6339 -40.7170 -40.7170 -37.3827 -37.3827 -37.0951 -37.0950 -37.0950 -37.0950 -2.8003 -2.8001 2.5825 2.5856 3.4400 3.4436 5.1295 5.1295 7.1900 7.1913 7.8169 7.8169 8.7226 8.7226 9.2827 9.2827 k = 0.1769 0.1021 0.2889 ( 7518 PWs) bands (ev): -70.4281 -70.4281 -41.6339 -41.6339 -40.7170 -40.7170 -37.3827 -37.3827 -37.0951 -37.0950 -37.0950 -37.0950 -2.8460 -2.8458 2.6831 2.6861 3.5275 3.5310 5.1774 5.1774 7.2325 7.2339 7.8229 7.8229 8.6524 8.6525 9.2363 9.2415 k = 0.1698 0.0980 0.2773 ( 7549 PWs) bands (ev): -70.4281 -70.4281 -41.6340 -41.6340 -40.7170 -40.7170 -37.3827 -37.3827 -37.0951 -37.0950 -37.0950 -37.0950 -2.8906 -2.8905 2.7870 2.7898 3.6161 3.6196 5.2204 5.2204 7.2737 7.2751 7.8390 7.8390 8.5851 8.5851 9.1637 9.1662 k = 0.1627 0.0940 0.2657 ( 7553 PWs) bands (ev): -70.4281 -70.4281 -41.6340 -41.6340 -40.7170 -40.7170 -37.3827 -37.3827 -37.0951 -37.0950 -37.0950 -37.0950 -2.9340 -2.9339 2.8939 2.8966 3.7059 3.7092 5.2583 5.2583 7.3131 7.3146 7.8654 7.8654 8.5205 8.5205 9.0899 9.0916 k = 0.1557 0.0899 0.2542 ( 7557 PWs) bands (ev): -70.4281 -70.4281 -41.6340 -41.6340 -40.7170 -40.7170 -37.3827 -37.3827 -37.0951 -37.0950 -37.0950 -37.0950 -2.9761 -2.9760 3.0037 3.0063 3.7965 3.7998 5.2911 5.2911 7.3506 7.3521 7.9024 7.9024 8.4587 8.4587 9.0166 9.0178 k = 0.1486 0.0858 0.2426 ( 7543 PWs) bands (ev): -70.4281 -70.4281 -41.6340 -41.6340 -40.7170 -40.7170 -37.3827 -37.3827 -37.0951 -37.0950 -37.0950 -37.0950 -3.0168 -3.0167 3.1163 3.1189 3.8879 3.8911 5.3186 5.3186 7.3857 7.3874 7.9497 7.9497 8.3997 8.3997 8.9440 8.9448 k = 0.1415 0.0817 0.2311 ( 7543 PWs) bands (ev): -70.4281 -70.4281 -41.6340 -41.6340 -40.7170 -40.7170 -37.3827 -37.3826 -37.0950 -37.0950 -37.0950 -37.0950 -3.0561 -3.0560 3.2315 3.2340 3.9799 3.9830 5.3411 5.3411 7.4182 7.4200 8.0071 8.0071 8.3437 8.3437 8.8720 8.8724 k = 0.1344 0.0776 0.2195 ( 7537 PWs) bands (ev): -70.4281 -70.4281 -41.6340 -41.6340 -40.7170 -40.7170 -37.3827 -37.3826 -37.0950 -37.0950 -37.0950 -37.0949 -3.0938 -3.0937 3.3492 3.3516 4.0722 4.0753 5.3589 5.3589 7.4480 7.4498 8.0739 8.0739 8.2910 8.2910 8.8007 8.8007 k = 0.1274 0.0735 0.2080 ( 7555 PWs) bands (ev): -70.4281 -70.4281 -41.6340 -41.6340 -40.7170 -40.7170 -37.3827 -37.3826 -37.0950 -37.0950 -37.0950 -37.0949 -3.1299 -3.1298 3.4692 3.4715 4.1647 4.1677 5.3723 5.3723 7.4748 7.4767 8.1474 8.1474 8.2440 8.2440 8.7296 8.7299 k = 0.1203 0.0694 0.1964 ( 7555 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7170 -40.7170 -37.3827 -37.3826 -37.0950 -37.0950 -37.0949 -37.0949 -3.1643 -3.1643 3.5913 3.5935 4.2571 4.2600 5.3817 5.3817 7.4985 7.5005 8.1789 8.1789 8.2507 8.2507 8.6590 8.6596 k = 0.1132 0.0654 0.1849 ( 7555 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7169 -40.7169 -37.3826 -37.3826 -37.0950 -37.0950 -37.0949 -37.0949 -3.1970 -3.1970 3.7152 3.7174 4.3491 4.3519 5.3877 5.3877 7.5191 7.5212 8.1402 8.1402 8.3390 8.3391 8.5891 8.5899 k = 0.1061 0.0613 0.1733 ( 7561 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7169 -40.7169 -37.3826 -37.3826 -37.0950 -37.0950 -37.0949 -37.0949 -3.2280 -3.2279 3.8408 3.8428 4.4405 4.4432 5.3908 5.3908 7.5367 7.5388 8.0988 8.0988 8.4407 8.4408 8.5197 8.5209 k = 0.0991 0.0572 0.1618 ( 7561 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7169 -40.7169 -37.3826 -37.3826 -37.0950 -37.0950 -37.0949 -37.0949 -3.2571 -3.2571 3.9676 3.9696 4.5307 4.5334 5.3914 5.3914 7.5514 7.5536 8.0593 8.0594 8.4509 8.4525 8.5508 8.5509 k = 0.0920 0.0531 0.1502 ( 7573 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7169 -40.7169 -37.3826 -37.3826 -37.0950 -37.0950 -37.0949 -37.0949 -3.2844 -3.2844 4.0953 4.0972 4.6196 4.6221 5.3901 5.3901 7.5634 7.5657 8.0224 8.0225 8.3831 8.3849 8.6679 8.6679 k = 0.0849 0.0490 0.1387 ( 7575 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7169 -40.7169 -37.3826 -37.3826 -37.0950 -37.0950 -37.0949 -37.0949 -3.3098 -3.3098 4.2235 4.2253 4.7065 4.7090 5.3873 5.3873 7.5729 7.5753 7.9881 7.9882 8.3163 8.3185 8.7913 8.7914 k = 0.0778 0.0449 0.1271 ( 7571 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7169 -40.7169 -37.3826 -37.3826 -37.0950 -37.0949 -37.0949 -37.0949 -3.3333 -3.3333 4.3516 4.3533 4.7911 4.7934 5.3833 5.3833 7.5802 7.5827 7.9565 7.9565 8.2508 8.2533 8.8648 8.8662 k = 0.0708 0.0409 0.1155 ( 7563 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.3548 -3.3548 4.4788 4.4805 4.8726 4.8747 5.3787 5.3787 7.5855 7.5881 7.9276 7.9277 8.1871 8.1899 8.7294 8.7307 k = 0.0637 0.0368 0.1040 ( 7567 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.3744 -3.3744 4.6044 4.6060 4.9504 4.9524 5.3736 5.3736 7.5891 7.5916 7.9014 7.9015 8.1255 8.1287 8.5861 8.5876 k = 0.0566 0.0327 0.0924 ( 7559 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.3919 -3.3919 4.7271 4.7286 5.0237 5.0256 5.3684 5.3684 7.5909 7.5935 7.8780 7.8781 8.0666 8.0702 8.4420 8.4437 k = 0.0495 0.0286 0.0809 ( 7567 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.4075 -3.4075 4.8455 4.8469 5.0918 5.0935 5.3633 5.3634 7.5912 7.5937 7.8573 7.8574 8.0110 8.0150 8.3021 8.3041 k = 0.0425 0.0245 0.0693 ( 7559 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.4210 -3.4210 4.9578 4.9591 5.1537 5.1553 5.3586 5.3587 7.5896 7.5920 7.8394 7.8395 7.9596 7.9639 8.1709 8.1734 k = 0.0354 0.0204 0.0578 ( 7559 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.4324 -3.4324 5.0614 5.0626 5.2084 5.2098 5.3545 5.3546 7.5858 7.5878 7.8241 7.8243 7.9130 7.9177 8.0527 8.0558 k = 0.0283 0.0163 0.0462 ( 7555 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.4418 -3.4418 5.1536 5.1546 5.2550 5.2562 5.3512 5.3513 7.5788 7.5804 7.8116 7.8119 7.8721 7.8773 7.9524 7.9563 k = 0.0212 0.0123 0.0347 ( 7583 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.4491 -3.4491 5.2303 5.2311 5.2928 5.2937 5.3491 5.3492 7.5680 7.5689 7.8017 7.8020 7.8381 7.8434 7.8747 7.8795 k = 0.0142 0.0082 0.0231 ( 7615 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.4543 -3.4543 5.2865 5.2870 5.3217 5.3222 5.3488 5.3489 7.5542 7.5545 7.7941 7.7946 7.8121 7.8170 7.8231 7.8283 k = 0.0071 0.0041 0.0116 ( 7627 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.4575 -3.4575 5.3157 5.3158 5.3435 5.3435 5.3510 5.3510 7.5417 7.5418 7.7873 7.7879 7.7971 7.7979 7.7998 7.8012 k = 0.0000 0.0000 0.0000 ( 7631 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.4585 -3.4585 5.3226 5.3226 5.3528 5.3528 5.3528 5.3528 7.5366 7.5366 7.7831 7.7831 7.7933 7.7933 7.7933 7.7933 k = 0.0000 0.0000 0.0000 ( 7631 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.4585 -3.4585 5.3226 5.3226 5.3528 5.3528 5.3528 5.3528 7.5366 7.5366 7.7831 7.7831 7.7933 7.7933 7.7933 7.7933 k = 0.0114 0.0066 0.0046 ( 7625 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.4575 -3.4575 5.3156 5.3156 5.3440 5.3440 5.3513 5.3513 7.5415 7.5415 7.7877 7.7877 7.7965 7.7965 7.8009 7.8009 k = 0.0227 0.0131 0.0093 ( 7619 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.4545 -3.4545 5.2822 5.2822 5.3310 5.3310 5.3467 5.3467 7.5530 7.5530 7.7986 7.7986 7.8061 7.8061 7.8284 7.8284 k = 0.0341 0.0197 0.0139 ( 7589 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.4494 -3.4494 5.2184 5.2184 5.3211 5.3211 5.3393 5.3393 7.5641 7.5641 7.8146 7.8146 7.8218 7.8218 7.8810 7.8810 k = 0.0455 0.0262 0.0186 ( 7571 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.4423 -3.4423 5.1322 5.1322 5.3101 5.3101 5.3291 5.3291 7.5694 7.5694 7.8362 7.8362 7.8433 7.8433 7.9592 7.9592 k = 0.0568 0.0328 0.0232 ( 7559 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.4333 -3.4333 5.0291 5.0291 5.2970 5.2970 5.3163 5.3163 7.5679 7.5679 7.8629 7.8629 7.8701 7.8701 8.0601 8.0601 k = 0.0682 0.0394 0.0278 ( 7565 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.4222 -3.4222 4.9129 4.9129 5.2818 5.2818 5.3012 5.3012 7.5606 7.5606 7.8942 7.8942 7.9015 7.9015 8.1789 8.1789 k = 0.0795 0.0459 0.0325 ( 7559 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.4092 -3.4092 4.7870 4.7870 5.2647 5.2647 5.2841 5.2841 7.5486 7.5486 7.9291 7.9291 7.9366 7.9366 8.3113 8.3113 k = 0.0909 0.0525 0.0371 ( 7559 PWs) bands (ev): -70.4281 -70.4281 -41.6342 -41.6342 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.3942 -3.3942 4.6539 4.6539 5.2459 5.2459 5.2653 5.2653 7.5331 7.5331 7.9665 7.9665 7.9742 7.9742 8.4537 8.4537 k = 0.1023 0.0590 0.0418 ( 7559 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.3772 -3.3772 4.5156 4.5156 5.2256 5.2256 5.2450 5.2450 7.5147 7.5147 8.0049 8.0049 8.0129 8.0129 8.6035 8.6035 k = 0.1136 0.0656 0.0464 ( 7559 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.3583 -3.3583 4.3736 4.3736 5.2043 5.2043 5.2236 5.2236 7.4940 7.4940 8.0425 8.0425 8.0507 8.0507 8.7586 8.7586 k = 0.1250 0.0722 0.0510 ( 7559 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7169 -40.7169 -37.3826 -37.3826 -37.0949 -37.0949 -37.0949 -37.0949 -3.3376 -3.3376 4.2290 4.2290 5.1820 5.1820 5.2013 5.2013 7.4715 7.4715 8.0767 8.0767 8.0851 8.0851 8.9173 8.9173 k = 0.1364 0.0787 0.0557 ( 7562 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7169 -40.7169 -37.3826 -37.3826 -37.0950 -37.0950 -37.0949 -37.0949 -3.3150 -3.3150 4.0830 4.0830 5.1591 5.1591 5.1784 5.1784 7.4474 7.4474 8.1045 8.1045 8.1131 8.1131 9.0781 9.0781 k = 0.1477 0.0853 0.0603 ( 7561 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7169 -40.7169 -37.3826 -37.3826 -37.0950 -37.0950 -37.0949 -37.0949 -3.2905 -3.2905 3.9361 3.9361 5.1359 5.1359 5.1551 5.1551 7.4220 7.4220 8.1226 8.1226 8.1312 8.1312 9.2393 9.2393 k = 0.1591 0.0919 0.0649 ( 7558 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7169 -40.7169 -37.3826 -37.3826 -37.0950 -37.0950 -37.0949 -37.0949 -3.2643 -3.2643 3.7891 3.7891 5.1124 5.1124 5.1316 5.1316 7.3957 7.3957 8.1278 8.1278 8.1364 8.1364 9.2354 9.2354 k = 0.1705 0.0984 0.0696 ( 7552 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7169 -40.7169 -37.3826 -37.3826 -37.0950 -37.0950 -37.0949 -37.0949 -3.2363 -3.2363 3.6424 3.6424 5.0891 5.0891 5.1082 5.1082 7.3686 7.3686 8.1180 8.1180 8.1265 8.1265 9.2321 9.2321 k = 0.1818 0.1050 0.0742 ( 7555 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7169 -40.7169 -37.3826 -37.3826 -37.0950 -37.0950 -37.0949 -37.0949 -3.2066 -3.2066 3.4964 3.4964 5.0659 5.0659 5.0850 5.0850 7.3410 7.3410 8.0931 8.0931 8.1013 8.1013 9.2512 9.2512 k = 0.1932 0.1115 0.0789 ( 7555 PWs) bands (ev): -70.4281 -70.4281 -41.6341 -41.6341 -40.7170 -40.7170 -37.3826 -37.3826 -37.0950 -37.0950 -37.0949 -37.0949 -3.1752 -3.1752 3.3516 3.3516 5.0431 5.0431 5.0621 5.0621 7.3130 7.3130 8.0545 8.0545 8.0624 8.0624 9.2910 9.2910 k = 0.2045 0.1181 0.0835 ( 7543 PWs) bands (ev): -70.4281 -70.4281 -41.6340 -41.6340 -40.7170 -40.7170 -37.3826 -37.3826 -37.0950 -37.0950 -37.0949 -37.0949 -3.1423 -3.1423 3.2082 3.2082 5.0208 5.0208 5.0398 5.0398 7.2849 7.2849 8.0050 8.0050 8.0126 8.0126 9.3488 9.3488 k = 0.2159 0.1247 0.0881 ( 7543 PWs) bands (ev): -70.4281 -70.4281 -41.6340 -41.6340 -40.7170 -40.7170 -37.3827 -37.3827 -37.0950 -37.0950 -37.0949 -37.0949 -3.1079 -3.1079 3.0665 3.0665 4.9992 4.9992 5.0181 5.0181 7.2568 7.2568 7.9475 7.9475 7.9547 7.9547 9.4215 9.4215 k = 0.2273 0.1312 0.0928 ( 7549 PWs) bands (ev): -70.4281 -70.4281 -41.6340 -41.6340 -40.7170 -40.7170 -37.3827 -37.3827 -37.0950 -37.0950 -37.0949 -37.0949 -3.0721 -3.0721 2.9268 2.9268 4.9782 4.9782 4.9972 4.9972 7.2288 7.2288 7.8846 7.8846 7.8915 7.8915 9.5065 9.5065 k = 0.2386 0.1378 0.0974 ( 7555 PWs) bands (ev): -70.4281 -70.4281 -41.6340 -41.6340 -40.7170 -40.7170 -37.3827 -37.3827 -37.0950 -37.0950 -37.0950 -37.0950 -3.0349 -3.0349 2.7892 2.7892 4.9581 4.9581 4.9771 4.9771 7.2012 7.2012 7.8184 7.8184 7.8250 7.8250 9.6017 9.6017 k = 0.2500 0.1443 0.1021 ( 7543 PWs) bands (ev): -70.4281 -70.4281 -41.6340 -41.6340 -40.7170 -40.7170 -37.3827 -37.3827 -37.0950 -37.0950 -37.0950 -37.0950 -2.9965 -2.9965 2.6541 2.6541 4.9388 4.9388 4.9578 4.9578 7.1739 7.1739 7.7505 7.7505 7.7568 7.7568 9.7053 9.7053 k = 0.2614 0.1509 0.1067 ( 7534 PWs) bands (ev): -70.4281 -70.4281 -41.6340 -41.6340 -40.7170 -40.7170 -37.3827 -37.3827 -37.0951 -37.0951 -37.0950 -37.0950 -2.9570 -2.9570 2.5217 2.5217 4.9205 4.9205 4.9395 4.9395 7.1472 7.1472 7.6821 7.6821 7.6882 7.6882 9.8161 9.8161 k = 0.2727 0.1575 0.1113 ( 7534 PWs) bands (ev): -70.4281 -70.4281 -41.6340 -41.6340 -40.7170 -40.7170 -37.3827 -37.3827 -37.0951 -37.0951 -37.0950 -37.0950 -2.9164 -2.9164 2.3921 2.3921 4.9031 4.9031 4.9222 4.9222 7.1212 7.1212 7.6141 7.6141 7.6200 7.6200 9.9332 9.9332 k = 0.2841 0.1640 0.1160 ( 7513 PWs) bands (ev): -70.4281 -70.4281 -41.6339 -41.6339 -40.7170 -40.7170 -37.3827 -37.3827 -37.0951 -37.0951 -37.0950 -37.0950 -2.8750 -2.8750 2.2657 2.2657 4.8868 4.8868 4.9058 4.9058 7.0959 7.0959 7.5473 7.5473 7.5530 7.5530 10.0557 10.0557 k = 0.2955 0.1706 0.1206 ( 7519 PWs) bands (ev): -70.4281 -70.4281 -41.6339 -41.6339 -40.7170 -40.7170 -37.3827 -37.3827 -37.0951 -37.0951 -37.0950 -37.0950 -2.8329 -2.8329 2.1426 2.1426 4.8715 4.8715 4.8906 4.8906 7.0715 7.0715 7.4821 7.4821 7.4876 7.4876 10.1833 10.1833 k = 0.3068 0.1771 0.1253 ( 7519 PWs) bands (ev): -70.4281 -70.4281 -41.6339 -41.6339 -40.7170 -40.7170 -37.3827 -37.3827 -37.0951 -37.0951 -37.0950 -37.0950 -2.7903 -2.7903 2.0230 2.0230 4.8572 4.8572 4.8763 4.8763 7.0480 7.0480 7.4190 7.4190 7.4243 7.4243 10.3153 10.3153 k = 0.3182 0.1837 0.1299 ( 7507 PWs) bands (ev): -70.4281 -70.4281 -41.6339 -41.6339 -40.7170 -40.7170 -37.3827 -37.3827 -37.0951 -37.0951 -37.0950 -37.0950 -2.7473 -2.7473 1.9073 1.9073 4.8439 4.8439 4.8631 4.8631 7.0255 7.0255 7.3583 7.3583 7.3634 7.3634 10.4515 10.4515 k = 0.3295 0.1903 0.1345 ( 7513 PWs) bands (ev): -70.4281 -70.4281 -41.6339 -41.6339 -40.7170 -40.7170 -37.3827 -37.3827 -37.0951 -37.0951 -37.0950 -37.0950 -2.7043 -2.7043 1.7957 1.7957 4.8317 4.8317 4.8509 4.8509 7.0040 7.0040 7.3002 7.3002 7.3052 7.3052 10.5915 10.5915 k = 0.3409 0.1968 0.1392 ( 7513 PWs) bands (ev): -70.4281 -70.4281 -41.6339 -41.6339 -40.7170 -40.7170 -37.3827 -37.3827 -37.0951 -37.0951 -37.0950 -37.0950 -2.6614 -2.6614 1.6886 1.6886 4.8205 4.8205 4.8398 4.8398 6.9837 6.9837 7.2451 7.2451 7.2499 7.2499 10.7351 10.7351 k = 0.3523 0.2034 0.1438 ( 7522 PWs) bands (ev): -70.4281 -70.4281 -41.6339 -41.6339 -40.7170 -40.7170 -37.3827 -37.3827 -37.0951 -37.0951 -37.0950 -37.0950 -2.6189 -2.6189 1.5861 1.5861 4.8103 4.8103 4.8296 4.8296 6.9646 6.9646 7.1930 7.1930 7.1976 7.1976 10.8422 10.8422 k = 0.3636 0.2099 0.1485 ( 7531 PWs) bands (ev): -70.4281 -70.4281 -41.6339 -41.6339 -40.7170 -40.7170 -37.3827 -37.3827 -37.0951 -37.0951 -37.0950 -37.0950 -2.5772 -2.5772 1.4887 1.4887 4.8010 4.8010 4.8204 4.8204 6.9467 6.9467 7.1441 7.1441 7.1486 7.1486 10.8675 10.8675 k = 0.3750 0.2165 0.1531 ( 7531 PWs) bands (ev): -70.4281 -70.4281 -41.6339 -41.6339 -40.7171 -40.7171 -37.3827 -37.3827 -37.0951 -37.0951 -37.0950 -37.0950 -2.5365 -2.5365 1.3967 1.3967 4.7927 4.7927 4.8121 4.8121 6.9301 6.9301 7.0986 7.0986 7.1031 7.1031 10.8904 10.8904 k = 0.3864 0.2231 0.1577 ( 7525 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3827 -37.3827 -37.0951 -37.0951 -37.0950 -37.0950 -2.4973 -2.4973 1.3105 1.3105 4.7853 4.7853 4.8048 4.8048 6.9148 6.9148 7.0567 7.0567 7.0610 7.0610 10.9112 10.9112 k = 0.3977 0.2296 0.1624 ( 7540 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3827 -37.3827 -37.0952 -37.0952 -37.0950 -37.0950 -2.4599 -2.4599 1.2305 1.2305 4.7787 4.7787 4.7983 4.7983 6.9008 6.9008 7.0184 7.0184 7.0226 7.0226 10.9299 10.9299 k = 0.4091 0.2362 0.1670 ( 7534 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3827 -37.3827 -37.0952 -37.0952 -37.0950 -37.0950 -2.4248 -2.4248 1.1573 1.1573 4.7730 4.7730 4.7926 4.7926 6.8883 6.8883 6.9839 6.9839 6.9880 6.9880 10.9467 10.9467 k = 0.4205 0.2427 0.1716 ( 7537 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3827 -37.3827 -37.0952 -37.0952 -37.0950 -37.0950 -2.3923 -2.3923 1.0912 1.0912 4.7681 4.7681 4.7877 4.7877 6.8771 6.8771 6.9532 6.9532 6.9572 6.9572 10.9614 10.9614 k = 0.4318 0.2493 0.1763 ( 7549 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3827 -37.3827 -37.0952 -37.0952 -37.0950 -37.0950 -2.3630 -2.3630 1.0326 1.0326 4.7639 4.7639 4.7836 4.7836 6.8674 6.8674 6.9264 6.9264 6.9303 6.9303 10.9742 10.9742 k = 0.4432 0.2559 0.1809 ( 7549 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0950 -37.0950 -2.3372 -2.3372 0.9821 0.9821 4.7604 4.7604 4.7801 4.7801 6.8592 6.8592 6.9036 6.9036 6.9074 6.9074 10.9850 10.9850 k = 0.4545 0.2624 0.1856 ( 7537 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0950 -37.0950 -2.3155 -2.3155 0.9401 0.9401 4.7576 4.7576 4.7774 4.7774 6.8524 6.8524 6.8849 6.8849 6.8886 6.8886 10.9939 10.9939 k = 0.4659 0.2690 0.1902 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0950 -37.0950 -2.2981 -2.2981 0.9070 0.9070 4.7554 4.7554 4.7752 4.7752 6.8471 6.8471 6.8702 6.8702 6.8740 6.8740 11.0007 11.0007 k = 0.4773 0.2756 0.1948 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0950 -37.0950 -2.2855 -2.2855 0.8831 0.8831 4.7539 4.7539 4.7737 4.7737 6.8433 6.8433 6.8598 6.8598 6.8635 6.8635 11.0057 11.0057 k = 0.4886 0.2821 0.1995 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0950 -37.0950 -2.2778 -2.2778 0.8686 0.8686 4.7530 4.7530 4.7729 4.7729 6.8411 6.8411 6.8535 6.8535 6.8571 6.8571 11.0086 11.0086 k = 0.5000 0.2887 0.2041 ( 7498 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0950 -37.0950 -2.2752 -2.2752 0.8638 0.8638 4.7527 4.7527 4.7726 4.7726 6.8403 6.8403 6.8514 6.8514 6.8550 6.8550 11.0096 11.0096 k = 0.5000 0.2887 0.2041 ( 7498 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0950 -37.0950 -2.2752 -2.2752 0.8638 0.8638 4.7527 4.7527 4.7726 4.7726 6.8403 6.8403 6.8514 6.8514 6.8550 6.8550 11.0096 11.0096 k = 0.5040 0.2770 0.2107 ( 7530 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0952 -37.0950 -37.0950 -2.2743 -2.2743 0.8646 0.8647 4.7428 4.7430 4.7645 4.7645 6.8230 6.8243 6.8601 6.8603 6.8827 6.8837 11.0131 11.0132 k = 0.5081 0.2654 0.2173 ( 7534 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0952 -37.0950 -37.0950 -2.2717 -2.2716 0.8672 0.8675 4.7077 4.7082 4.7471 4.7471 6.8081 6.8093 6.8812 6.8813 6.9364 6.9372 11.0235 11.0238 k = 0.5121 0.2538 0.2239 ( 7534 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0952 -37.0950 -37.0950 -2.2674 -2.2672 0.8716 0.8719 4.6476 4.6483 4.7237 4.7238 6.7953 6.7963 6.9157 6.9157 7.0107 7.0112 11.0407 11.0411 k = 0.5161 0.2421 0.2305 ( 7534 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0952 -37.0950 -37.0950 -2.2613 -2.2611 0.8777 0.8782 4.5679 4.5687 4.6937 4.6937 6.7823 6.7831 6.9627 6.9627 7.1039 7.1042 11.0643 11.0649 k = 0.5202 0.2305 0.2370 ( 7542 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0952 -37.0950 -37.0950 -2.2535 -2.2533 0.8856 0.8862 4.4733 4.4742 4.6573 4.6573 6.7679 6.7686 7.0213 7.0213 7.2134 7.2134 11.0938 11.0946 k = 0.5242 0.2188 0.2436 ( 7537 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0952 -37.0950 -37.0950 -2.2441 -2.2438 0.8952 0.8959 4.3674 4.3684 4.6155 4.6155 6.7517 6.7524 7.0903 7.0903 7.3360 7.3361 11.1284 11.1293 k = 0.5282 0.2072 0.2502 ( 7539 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0952 -37.0950 -37.0950 -2.2330 -2.2327 0.9065 0.9073 4.2533 4.2544 4.5693 4.5693 6.7336 6.7342 7.1686 7.1687 7.4690 7.4693 11.1667 11.1678 k = 0.5323 0.1956 0.2568 ( 7529 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0952 -37.0950 -37.0950 -2.2203 -2.2200 0.9195 0.9204 4.1335 4.1346 4.5196 4.5196 6.7137 6.7142 7.2554 7.2554 7.6103 7.6107 11.2063 11.2078 k = 0.5363 0.1839 0.2634 ( 7532 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.2061 -2.2057 0.9341 0.9352 4.0098 4.0111 4.4673 4.4673 6.6920 6.6924 7.3496 7.3496 7.7580 7.7585 11.2425 11.2444 k = 0.5403 0.1723 0.2700 ( 7536 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.1903 -2.1899 0.9503 0.9516 3.8839 3.8852 4.4132 4.4132 6.6688 6.6691 7.4504 7.4504 7.9107 7.9112 11.2646 11.2672 k = 0.5444 0.1606 0.2766 ( 7538 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.1732 -2.1727 0.9680 0.9695 3.7568 3.7582 4.3578 4.3579 6.6441 6.6444 7.5572 7.5572 8.0671 8.0677 11.2506 11.2536 k = 0.5484 0.1490 0.2831 ( 7540 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.1546 -2.1541 0.9873 0.9888 3.6296 3.6311 4.3019 4.3019 6.6183 6.6186 7.6691 7.6691 8.2263 8.2269 11.1815 11.1842 k = 0.5524 0.1374 0.2897 ( 7545 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.1348 -2.1342 1.0079 1.0096 3.5031 3.5048 4.2458 4.2458 6.5916 6.5917 7.7858 7.7858 8.3874 8.3881 11.0711 11.0732 k = 0.5565 0.1257 0.2963 ( 7538 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.1139 -2.1132 1.0298 1.0317 3.3781 3.3798 4.1899 4.1899 6.5640 6.5641 7.9067 7.9067 8.5498 8.5505 10.9418 10.9434 k = 0.5605 0.1141 0.3029 ( 7536 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.0918 -2.0911 1.0529 1.0550 3.2551 3.2569 4.1346 4.1346 6.5359 6.5359 8.0313 8.0313 8.7125 8.7133 10.8052 10.8066 k = 0.5645 0.1024 0.3095 ( 7538 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0953 -37.0951 -37.0950 -37.0950 -2.0688 -2.0681 1.0770 1.0794 3.1347 3.1367 4.0802 4.0802 6.5074 6.5074 8.1591 8.1591 8.8750 8.8759 10.6664 10.6677 k = 0.5685 0.0908 0.3161 ( 7538 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3827 -37.0953 -37.0951 -37.0950 -37.0950 -2.0451 -2.0443 1.1020 1.1046 3.0176 3.0198 4.0268 4.0268 6.4786 6.4786 8.2898 8.2898 9.0362 9.0372 10.5282 10.5295 k = 0.5726 0.0792 0.3226 ( 7541 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3827 -37.0953 -37.0951 -37.0950 -37.0950 -2.0207 -2.0199 1.1275 1.1304 2.9044 2.9068 3.9748 3.9748 6.4498 6.4498 8.4228 8.4229 9.1947 9.1959 10.3928 10.3942 k = 0.5766 0.0675 0.3292 ( 7535 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0950 -1.9958 -1.9950 1.1534 1.1566 2.7957 2.7983 3.9242 3.9242 6.4210 6.4212 8.5578 8.5578 9.3477 9.3492 10.2630 10.2648 k = 0.5806 0.0559 0.3358 ( 7531 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0950 -1.9707 -1.9698 1.1793 1.1827 2.6923 2.6951 3.8752 3.8752 6.3926 6.3927 8.6942 8.6942 9.4889 9.4910 10.1452 10.1477 k = 0.5847 0.0442 0.3424 ( 7531 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.9455 -1.9446 1.2046 1.2084 2.5948 2.5980 3.8279 3.8279 6.3645 6.3647 8.8313 8.8313 9.5993 9.6027 10.0579 10.0616 k = 0.5887 0.0326 0.3490 ( 7527 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.9205 -1.9196 1.2288 1.2329 2.5044 2.5078 3.7825 3.7825 6.3369 6.3371 8.9686 8.9686 9.6343 9.6384 10.0463 10.0509 k = 0.5927 0.0210 0.3556 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.8960 -1.8950 1.2512 1.2558 2.4219 2.4257 3.7390 3.7390 6.3099 6.3102 9.1051 9.1051 9.5781 9.5814 10.1269 10.1310 k = 0.5968 0.0093 0.3622 ( 7520 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.8722 -1.8712 1.2710 1.2760 2.3486 2.3527 3.6974 3.6975 6.2836 6.2840 9.2399 9.2399 9.4785 9.4811 10.2496 10.2532 k = 0.6008-0.0023 0.3687 ( 7524 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.8495 -1.8485 1.2873 1.2927 2.2857 2.2902 3.6580 3.6580 6.2582 6.2586 9.3630 9.3663 9.3728 9.3738 10.3833 10.3868 k = 0.6048-0.0140 0.3753 ( 7522 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.8283 -1.8272 1.2992 1.3049 2.2346 2.2394 3.6207 3.6207 6.2336 6.2341 9.2474 9.2494 9.4995 9.4995 10.5169 10.5206 k = 0.6089-0.0256 0.3819 ( 7526 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.8087 -1.8076 1.3061 1.3121 2.1963 2.2014 3.5855 3.5855 6.2100 6.2105 9.1294 9.1311 9.6211 9.6211 10.6446 10.6486 k = 0.6129-0.0372 0.3885 ( 7525 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.7913 -1.7902 1.3077 1.3138 2.1715 2.1767 3.5526 3.5526 6.1874 6.1880 9.0123 9.0140 9.7349 9.7349 10.7616 10.7660 k = 0.6169-0.0489 0.3951 ( 7522 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.7765 -1.7754 1.3045 1.3106 2.1601 2.1652 3.5219 3.5219 6.1660 6.1666 8.8971 8.8987 9.8391 9.8391 10.8630 10.8678 k = 0.6210-0.0605 0.4017 ( 7526 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.7645 -1.7634 1.2975 1.3036 2.1613 2.1664 3.4935 3.4935 6.1457 6.1463 8.7841 8.7856 9.9320 9.9320 10.9441 10.9492 k = 0.6250-0.0722 0.4082 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.7558 -1.7547 1.2883 1.2942 2.1740 2.1789 3.4674 3.4674 6.1266 6.1273 8.6737 8.6752 10.0126 10.0126 11.0014 11.0067 k = 0.6250-0.0722 0.4082 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.7558 -1.7547 1.2883 1.2942 2.1740 2.1789 3.4674 3.4674 6.1266 6.1273 8.6737 8.6752 10.0126 10.0126 11.0014 11.0067 k = 0.6181-0.0682 0.4196 ( 7525 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.7554 -1.7543 1.2889 1.2948 2.1749 2.1797 3.4600 3.4601 6.1371 6.1378 8.6748 8.6762 9.9923 9.9923 11.0202 11.0256 k = 0.6111-0.0642 0.4309 ( 7521 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.7542 -1.7531 1.2906 1.2966 2.1774 2.1822 3.4384 3.4385 6.1682 6.1689 8.6779 8.6794 9.9357 9.9359 11.0703 11.0764 k = 0.6042-0.0601 0.4423 ( 7523 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.7522 -1.7511 1.2935 1.2994 2.1815 2.1864 3.4037 3.4039 6.2189 6.2196 8.6832 8.6847 9.8526 9.8530 11.1327 11.1402 k = 0.5972-0.0561 0.4536 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.7495 -1.7484 1.2974 1.3034 2.1872 2.1922 3.3575 3.3579 6.2872 6.2880 8.6906 8.6922 9.7522 9.7527 11.1569 11.1651 k = 0.5903-0.0521 0.4649 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.7461 -1.7450 1.3023 1.3083 2.1946 2.1996 3.3021 3.3025 6.3713 6.3721 8.7002 8.7018 9.6411 9.6417 11.0944 11.0996 k = 0.5833-0.0481 0.4763 ( 7530 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.7421 -1.7410 1.3081 1.3142 2.2034 2.2086 3.2394 3.2399 6.4690 6.4698 8.7120 8.7137 9.5236 9.5243 10.9933 10.9966 k = 0.5764-0.0441 0.4876 ( 7518 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.7376 -1.7364 1.3148 1.3209 2.2138 2.2190 3.1716 3.1722 6.5781 6.5789 8.7260 8.7278 9.4024 9.4032 10.8821 10.8846 k = 0.5694-0.0401 0.4990 ( 7522 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.7326 -1.7314 1.3220 1.3283 2.2256 2.2309 3.1006 3.1013 6.6965 6.6975 8.7423 8.7442 9.2795 9.2803 10.7681 10.7701 k = 0.5625-0.0361 0.5103 ( 7511 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.7273 -1.7261 1.3298 1.3362 2.2386 2.2442 3.0284 3.0292 6.8224 6.8235 8.7608 8.7627 9.1563 9.1571 10.6540 10.6557 k = 0.5556-0.0321 0.5217 ( 7529 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.7217 -1.7205 1.3379 1.3444 2.2527 2.2585 2.9565 2.9574 6.9540 6.9551 8.7808 8.7828 9.0342 9.0351 10.5413 10.5429 k = 0.5486-0.0281 0.5330 ( 7527 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.7161 -1.7149 1.3460 1.3526 2.2678 2.2738 2.8866 2.8877 7.0893 7.0905 8.7986 8.8007 8.9175 8.9192 10.4313 10.4329 k = 0.5417-0.0241 0.5443 ( 7521 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.7106 -1.7093 1.3538 1.3606 2.2833 2.2897 2.8203 2.8216 7.2265 7.2278 8.7669 8.7694 8.8537 8.8573 10.3254 10.3269 k = 0.5347-0.0200 0.5557 ( 7521 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.7054 -1.7041 1.3612 1.3681 2.2988 2.3057 2.7593 2.7608 7.3633 7.3648 8.6604 8.6619 8.8711 8.8744 10.2251 10.2267 k = 0.5278-0.0160 0.5670 ( 7521 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.7006 -1.6993 1.3677 1.3748 2.3136 2.3211 2.7053 2.7072 7.4972 7.4988 8.5481 8.5492 8.8988 8.9021 10.1327 10.1344 k = 0.5208-0.0120 0.5784 ( 7521 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.6965 -1.6952 1.3732 1.3803 2.3265 2.3347 2.6604 2.6628 7.6241 7.6260 8.4400 8.4409 8.9276 8.9311 10.0513 10.0532 k = 0.5139-0.0080 0.5897 ( 7527 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.6932 -1.6919 1.3772 1.3845 2.3363 2.3452 2.6268 2.6297 7.7379 7.7400 8.3417 8.3424 8.9538 8.9576 9.9854 9.9875 k = 0.5069-0.0040 0.6010 ( 7524 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.6911 -1.6898 1.3796 1.3870 2.3419 2.3514 2.6064 2.6097 7.8251 7.8276 8.2651 8.2654 8.9733 8.9772 9.9409 9.9432 k = 0.5000 0.0000 0.6124 ( 7520 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.6904 -1.6890 1.3804 1.3878 2.3435 2.3531 2.5998 2.6033 7.8601 7.8627 8.2341 8.2341 8.9808 8.9848 9.9247 9.9271 k = 0.5000 0.0000 0.6124 ( 7520 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.6904 -1.6890 1.3804 1.3878 2.3435 2.3531 2.5998 2.6033 7.8601 7.8627 8.2341 8.2341 8.9808 8.9848 9.9247 9.9271 k = 0.5000 0.0080 0.6010 ( 7526 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.6919 -1.6905 1.3807 1.3881 2.3382 2.3476 2.6106 2.6138 7.8554 7.8580 8.2275 8.2281 8.9917 8.9957 9.9288 9.9312 k = 0.5000 0.0160 0.5897 ( 7526 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.6964 -1.6950 1.3812 1.3886 2.3253 2.3340 2.6400 2.6427 7.8414 7.8440 8.2094 8.2105 9.0231 9.0272 9.9409 9.9434 k = 0.5000 0.0241 0.5784 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.7037 -1.7024 1.3816 1.3889 2.3102 2.3184 2.6824 2.6847 7.8188 7.8213 8.1824 8.1838 9.0721 9.0763 9.9609 9.9635 k = 0.5000 0.0321 0.5670 ( 7532 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.7139 -1.7126 1.3812 1.3885 2.2977 2.3054 2.7336 2.7356 7.7884 7.7906 8.1495 8.1510 9.1352 9.1396 9.9885 9.9912 k = 0.5000 0.0401 0.5557 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.7267 -1.7254 1.3793 1.3864 2.2910 2.2983 2.7909 2.7927 7.7512 7.7532 8.1129 8.1143 9.2095 9.2140 10.0232 10.0260 k = 0.5000 0.0481 0.5443 ( 7526 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.7419 -1.7406 1.3750 1.3820 2.2922 2.2992 2.8529 2.8546 7.7085 7.7103 8.0740 8.0752 9.2925 9.2971 10.0644 10.0674 k = 0.5000 0.0561 0.5330 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.7593 -1.7580 1.3678 1.3746 2.3027 2.3093 2.9184 2.9200 7.6618 7.6633 8.0336 8.0346 9.3825 9.3871 10.1118 10.1149 k = 0.5000 0.0642 0.5217 ( 7538 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.7786 -1.7774 1.3572 1.3637 2.3232 2.3294 2.9870 2.9885 7.6121 7.6134 7.9921 7.9928 9.4780 9.4828 10.1647 10.1680 k = 0.5000 0.0722 0.5103 ( 7540 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.7996 -1.7984 1.3432 1.3492 2.3540 2.3598 3.0581 3.0595 7.5607 7.5618 7.9497 7.9501 9.5781 9.5831 10.2224 10.2258 k = 0.5000 0.0802 0.4990 ( 7538 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0952 -37.0951 -37.0951 -1.8220 -1.8208 1.3258 1.3315 2.3949 2.4003 3.1313 3.1326 7.5083 7.5092 7.9065 7.9067 9.6817 9.6869 10.2840 10.2877 k = 0.5000 0.0882 0.4876 ( 7538 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.8455 -1.8444 1.3056 1.3108 2.4453 2.4503 3.2063 3.2076 7.4557 7.4565 7.8624 7.8627 9.7877 9.7931 10.3483 10.3524 k = 0.5000 0.0962 0.4763 ( 7534 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0950 -1.8700 -1.8689 1.2830 1.2878 2.5047 2.5093 3.2829 3.2841 7.4035 7.4043 7.8176 7.8181 9.8938 9.8998 10.4118 10.4164 k = 0.5000 0.1042 0.4649 ( 7530 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0950 -1.8951 -1.8941 1.2586 1.2630 2.5723 2.5765 3.3608 3.3619 7.3522 7.3529 7.7723 7.7730 9.9948 10.0017 10.4588 10.4648 k = 0.5000 0.1123 0.4536 ( 7532 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0950 -1.9206 -1.9196 1.2329 1.2370 2.6474 2.6512 3.4398 3.4408 7.3020 7.3027 7.7265 7.7274 10.0704 10.0785 10.4253 10.4320 k = 0.5000 0.1203 0.4423 ( 7540 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0950 -1.9463 -1.9453 1.2065 1.2101 2.7292 2.7327 3.5195 3.5205 7.2533 7.2540 7.6803 7.6814 10.0483 10.0547 10.3927 10.3967 k = 0.5000 0.1283 0.4309 ( 7532 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0950 -1.9719 -1.9710 1.1797 1.1830 2.8171 2.8203 3.5999 3.6008 7.2063 7.2071 7.6337 7.6350 9.9059 9.9090 10.4643 10.4650 k = 0.5000 0.1363 0.4196 ( 7544 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0950 -1.9974 -1.9965 1.1529 1.1559 2.9106 2.9135 3.6807 3.6815 7.1612 7.1621 7.5869 7.5883 9.7221 9.7239 10.5731 10.5746 k = 0.5000 0.1443 0.4082 ( 7526 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3827 -37.0953 -37.0951 -37.0951 -37.0950 -2.0224 -2.0216 1.1264 1.1292 3.0090 3.0117 3.7615 3.7623 7.1181 7.1191 7.5399 7.5415 9.5275 9.5289 10.6943 10.6966 k = 0.5000 0.1524 0.3969 ( 7538 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3827 -37.0953 -37.0951 -37.0950 -37.0950 -2.0468 -2.0461 1.1005 1.1031 3.1119 3.1144 3.8422 3.8429 7.0773 7.0784 7.4928 7.4945 9.3301 9.3312 10.8215 10.8243 k = 0.5000 0.1604 0.3856 ( 7534 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6337 -40.7171 -40.7171 -37.3828 -37.3827 -37.0953 -37.0951 -37.0950 -37.0950 -2.0706 -2.0699 1.0754 1.0778 3.2188 3.2211 3.9224 3.9231 7.0388 7.0399 7.4456 7.4474 9.1327 9.1338 10.9522 10.9553 k = 0.5000 0.1684 0.3742 ( 7534 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.0935 -2.0928 1.0513 1.0534 3.3292 3.3313 4.0018 4.0024 7.0027 7.0039 7.3984 7.4004 8.9367 8.9377 11.0846 11.0881 k = 0.5000 0.1764 0.3629 ( 7532 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.1154 -2.1148 1.0283 1.0302 3.4426 3.4446 4.0801 4.0807 6.9691 6.9705 7.3513 7.3534 8.7430 8.7440 11.2125 11.2158 k = 0.5000 0.1844 0.3515 ( 7536 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.1362 -2.1356 1.0065 1.0082 3.5585 3.5603 4.1568 4.1574 6.9382 6.9396 7.3045 7.3067 8.5523 8.5533 11.2851 11.2877 k = 0.5000 0.1925 0.3402 ( 7532 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.1559 -2.1553 0.9860 0.9876 3.6763 3.6780 4.2316 4.2321 6.9100 6.9115 7.2581 7.2604 8.3652 8.3662 11.3100 11.3129 k = 0.5000 0.2005 0.3289 ( 7530 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.1742 -2.1737 0.9669 0.9683 3.7955 3.7970 4.3040 4.3044 6.8846 6.8863 7.2123 7.2147 8.1823 8.1833 11.3064 11.3090 k = 0.5000 0.2085 0.3175 ( 7534 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.1912 -2.1908 0.9494 0.9506 3.9151 3.9166 4.3734 4.3738 6.8622 6.8640 7.1672 7.1697 8.0045 8.0056 11.2823 11.2844 k = 0.5000 0.2165 0.3062 ( 7532 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.2068 -2.2064 0.9333 0.9344 4.0344 4.0358 4.4392 4.4396 6.8429 6.8447 7.1232 7.1258 7.8327 7.8337 11.2466 11.2483 k = 0.5000 0.2245 0.2948 ( 7534 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0952 -37.0950 -37.0950 -2.2209 -2.2206 0.9189 0.9198 4.1521 4.1534 4.5009 4.5012 6.8268 6.8287 7.0805 7.0832 7.6679 7.6690 11.2063 11.2077 k = 0.5000 0.2325 0.2835 ( 7532 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0952 -37.0950 -37.0950 -2.2335 -2.2332 0.9060 0.9069 4.2668 4.2680 4.5578 4.5581 6.8142 6.8161 7.0395 7.0423 7.5117 7.5127 11.1657 11.1668 k = 0.5000 0.2406 0.2722 ( 7538 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0952 -37.0950 -37.0950 -2.2444 -2.2442 0.8948 0.8955 4.3767 4.3777 4.6092 4.6094 6.8051 6.8071 7.0005 7.0034 7.3656 7.3668 11.1273 11.1282 k = 0.5000 0.2486 0.2608 ( 7538 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0952 -37.0950 -37.0950 -2.2538 -2.2536 0.8853 0.8859 4.4792 4.4801 4.6543 4.6545 6.7998 6.8018 6.9641 6.9671 7.2322 7.2334 11.0930 11.0937 k = 0.5000 0.2566 0.2495 ( 7542 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0952 -37.0950 -37.0950 -2.2615 -2.2613 0.8776 0.8780 4.5714 4.5722 4.6926 4.6928 6.7985 6.8005 6.9307 6.9337 7.1142 7.1155 11.0637 11.0643 k = 0.5000 0.2646 0.2381 ( 7532 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0952 -37.0950 -37.0950 -2.2675 -2.2673 0.8715 0.8718 4.6493 4.6500 4.7236 4.7237 6.8016 6.8035 6.9011 6.9040 7.0148 7.0162 11.0403 11.0407 k = 0.5000 0.2726 0.2268 ( 7532 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0952 -37.0950 -37.0950 -2.2718 -2.2717 0.8672 0.8674 4.7084 4.7088 4.7472 4.7473 6.8095 6.8113 6.8764 6.8789 6.9371 6.9386 11.0233 11.0236 k = 0.5000 0.2807 0.2155 ( 7530 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0952 -37.0950 -37.0950 -2.2743 -2.2743 0.8646 0.8647 4.7429 4.7432 4.7645 4.7646 6.8231 6.8246 6.8591 6.8607 6.8824 6.8838 11.0130 11.0132 k = 0.5000 0.2887 0.2041 ( 7498 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0950 -37.0950 -2.2752 -2.2752 0.8638 0.8638 4.7527 4.7527 4.7726 4.7726 6.8403 6.8403 6.8514 6.8514 6.8550 6.8550 11.0096 11.0096 k = 0.5000 0.2887 0.2041 ( 7498 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0950 -37.0950 -2.2752 -2.2752 0.8638 0.8638 4.7527 4.7527 4.7726 4.7726 6.8403 6.8403 6.8514 6.8514 6.8550 6.8550 11.0096 11.0096 k = 0.4960 0.2863 0.2173 ( 7530 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0952 -37.0950 -37.0950 -2.2743 -2.2743 0.8646 0.8647 4.7428 4.7430 4.7645 4.7645 6.8230 6.8243 6.8601 6.8603 6.8827 6.8837 11.0131 11.0132 k = 0.4919 0.2840 0.2305 ( 7534 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0952 -37.0950 -37.0950 -2.2717 -2.2716 0.8672 0.8675 4.7077 4.7082 4.7471 4.7471 6.8081 6.8093 6.8812 6.8813 6.9364 6.9372 11.0235 11.0238 k = 0.4879 0.2817 0.2436 ( 7534 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0952 -37.0950 -37.0950 -2.2674 -2.2672 0.8716 0.8719 4.6476 4.6483 4.7237 4.7238 6.7953 6.7963 6.9157 6.9157 7.0107 7.0112 11.0407 11.0411 k = 0.4839 0.2794 0.2568 ( 7534 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0952 -37.0950 -37.0950 -2.2613 -2.2611 0.8777 0.8782 4.5679 4.5687 4.6937 4.6937 6.7823 6.7831 6.9627 6.9627 7.1039 7.1042 11.0643 11.0649 k = 0.4798 0.2770 0.2700 ( 7542 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0952 -37.0950 -37.0950 -2.2535 -2.2533 0.8856 0.8862 4.4733 4.4742 4.6573 4.6573 6.7679 6.7686 7.0213 7.0213 7.2134 7.2134 11.0938 11.0946 k = 0.4758 0.2747 0.2831 ( 7537 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0952 -37.0950 -37.0950 -2.2441 -2.2438 0.8952 0.8959 4.3674 4.3684 4.6155 4.6155 6.7517 6.7524 7.0903 7.0903 7.3360 7.3361 11.1284 11.1293 k = 0.4718 0.2724 0.2963 ( 7539 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0952 -37.0950 -37.0950 -2.2330 -2.2327 0.9065 0.9073 4.2533 4.2544 4.5693 4.5693 6.7336 6.7342 7.1686 7.1687 7.4690 7.4693 11.1667 11.1678 k = 0.4677 0.2701 0.3095 ( 7529 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0952 -37.0950 -37.0950 -2.2203 -2.2200 0.9195 0.9204 4.1335 4.1346 4.5196 4.5196 6.7137 6.7142 7.2554 7.2554 7.6103 7.6107 11.2063 11.2078 k = 0.4637 0.2677 0.3226 ( 7532 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.2061 -2.2057 0.9341 0.9352 4.0098 4.0111 4.4673 4.4673 6.6920 6.6924 7.3496 7.3496 7.7580 7.7585 11.2425 11.2444 k = 0.4597 0.2654 0.3358 ( 7536 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.1903 -2.1899 0.9503 0.9516 3.8839 3.8852 4.4132 4.4132 6.6688 6.6691 7.4504 7.4504 7.9107 7.9112 11.2646 11.2672 k = 0.4556 0.2631 0.3490 ( 7538 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.1732 -2.1727 0.9680 0.9695 3.7568 3.7582 4.3578 4.3579 6.6441 6.6444 7.5572 7.5572 8.0671 8.0677 11.2506 11.2536 k = 0.4516 0.2607 0.3622 ( 7540 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.1546 -2.1541 0.9873 0.9888 3.6296 3.6311 4.3019 4.3019 6.6183 6.6186 7.6691 7.6691 8.2263 8.2269 11.1815 11.1842 k = 0.4476 0.2584 0.3753 ( 7545 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.1348 -2.1342 1.0079 1.0096 3.5031 3.5048 4.2458 4.2458 6.5916 6.5917 7.7858 7.7858 8.3874 8.3881 11.0711 11.0732 k = 0.4435 0.2561 0.3885 ( 7538 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.1139 -2.1132 1.0298 1.0317 3.3781 3.3798 4.1899 4.1899 6.5640 6.5641 7.9067 7.9067 8.5498 8.5505 10.9418 10.9434 k = 0.4395 0.2538 0.4017 ( 7536 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0952 -37.0951 -37.0950 -37.0950 -2.0918 -2.0911 1.0529 1.0550 3.2551 3.2569 4.1346 4.1346 6.5359 6.5359 8.0313 8.0313 8.7125 8.7133 10.8052 10.8066 k = 0.4355 0.2514 0.4148 ( 7538 PWs) bands (ev): -70.4281 -70.4281 -41.6338 -41.6338 -40.7171 -40.7171 -37.3828 -37.3827 -37.0953 -37.0951 -37.0950 -37.0950 -2.0688 -2.0681 1.0770 1.0794 3.1347 3.1367 4.0802 4.0802 6.5074 6.5074 8.1591 8.1591 8.8750 8.8759 10.6664 10.6677 k = 0.4315 0.2491 0.4280 ( 7538 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3827 -37.0953 -37.0951 -37.0950 -37.0950 -2.0451 -2.0443 1.1020 1.1046 3.0176 3.0198 4.0268 4.0268 6.4786 6.4786 8.2898 8.2898 9.0362 9.0372 10.5282 10.5295 k = 0.4274 0.2468 0.4412 ( 7541 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3827 -37.0953 -37.0951 -37.0950 -37.0950 -2.0207 -2.0199 1.1275 1.1304 2.9044 2.9068 3.9748 3.9748 6.4498 6.4498 8.4228 8.4229 9.1947 9.1959 10.3928 10.3942 k = 0.4234 0.2444 0.4543 ( 7535 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0950 -1.9958 -1.9950 1.1534 1.1566 2.7957 2.7983 3.9242 3.9242 6.4210 6.4212 8.5578 8.5578 9.3477 9.3492 10.2630 10.2648 k = 0.4194 0.2421 0.4675 ( 7531 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0950 -1.9707 -1.9698 1.1793 1.1827 2.6923 2.6951 3.8752 3.8752 6.3926 6.3927 8.6942 8.6942 9.4889 9.4910 10.1452 10.1477 k = 0.4153 0.2398 0.4807 ( 7531 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.9455 -1.9446 1.2046 1.2084 2.5948 2.5980 3.8279 3.8279 6.3645 6.3647 8.8313 8.8313 9.5993 9.6027 10.0579 10.0616 k = 0.4113 0.2375 0.4938 ( 7527 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.9205 -1.9196 1.2288 1.2329 2.5044 2.5078 3.7825 3.7825 6.3369 6.3371 8.9686 8.9686 9.6343 9.6384 10.0463 10.0509 k = 0.4073 0.2351 0.5070 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.8960 -1.8950 1.2512 1.2558 2.4219 2.4257 3.7390 3.7390 6.3099 6.3102 9.1051 9.1051 9.5781 9.5814 10.1269 10.1310 k = 0.4032 0.2328 0.5202 ( 7520 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.8722 -1.8712 1.2710 1.2760 2.3486 2.3527 3.6974 3.6975 6.2836 6.2840 9.2399 9.2399 9.4785 9.4811 10.2496 10.2532 k = 0.3992 0.2305 0.5334 ( 7524 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.8495 -1.8485 1.2873 1.2927 2.2857 2.2902 3.6580 3.6580 6.2582 6.2586 9.3630 9.3663 9.3728 9.3738 10.3833 10.3868 k = 0.3952 0.2281 0.5465 ( 7522 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.8283 -1.8272 1.2992 1.3049 2.2346 2.2394 3.6207 3.6207 6.2336 6.2341 9.2474 9.2494 9.4995 9.4995 10.5169 10.5206 k = 0.3911 0.2258 0.5597 ( 7526 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.8087 -1.8076 1.3061 1.3121 2.1963 2.2014 3.5855 3.5855 6.2100 6.2105 9.1294 9.1311 9.6211 9.6211 10.6446 10.6486 k = 0.3871 0.2235 0.5729 ( 7525 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.7913 -1.7902 1.3077 1.3138 2.1715 2.1767 3.5526 3.5526 6.1874 6.1880 9.0123 9.0140 9.7349 9.7349 10.7616 10.7660 k = 0.3831 0.2212 0.5860 ( 7522 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.7765 -1.7754 1.3045 1.3106 2.1601 2.1652 3.5219 3.5219 6.1660 6.1666 8.8971 8.8987 9.8391 9.8391 10.8630 10.8678 k = 0.3790 0.2188 0.5992 ( 7526 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.7645 -1.7634 1.2975 1.3036 2.1613 2.1664 3.4935 3.4935 6.1457 6.1463 8.7841 8.7856 9.9320 9.9320 10.9441 10.9492 k = 0.3750 0.2165 0.6124 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.7558 -1.7547 1.2883 1.2942 2.1740 2.1789 3.4674 3.4674 6.1266 6.1273 8.6737 8.6752 10.0126 10.0126 11.0014 11.0067 k = 0.6250-0.0722 0.4082 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3827 -37.0953 -37.0951 -37.0951 -37.0951 -1.7558 -1.7547 1.2883 1.2942 2.1740 2.1789 3.4674 3.4674 6.1266 6.1273 8.6737 8.6752 10.0126 10.0126 11.0014 11.0067 k = 0.6181-0.0842 0.4082 ( 7532 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3828 -37.0953 -37.0952 -37.0951 -37.0951 -1.7448 -1.7437 1.2715 1.2770 2.2087 2.2131 3.4256 3.4256 6.0946 6.0953 8.4888 8.4903 10.1413 10.1413 11.0791 11.0843 k = 0.6111-0.0962 0.4082 ( 7516 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3828 -37.0953 -37.0952 -37.0951 -37.0951 -1.7357 -1.7347 1.2542 1.2592 2.2505 2.2544 3.3860 3.3860 6.0620 6.0629 8.3102 8.3116 10.2715 10.2715 11.1561 11.1613 k = 0.6042-0.1083 0.4082 ( 7524 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3828 -37.0953 -37.0952 -37.0951 -37.0951 -1.7284 -1.7274 1.2368 1.2413 2.2987 2.3023 3.3487 3.3487 6.0287 6.0296 8.1385 8.1399 10.4030 10.4031 11.2322 11.2373 k = 0.5972-0.1203 0.4082 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3828 -37.0953 -37.0952 -37.0951 -37.0951 -1.7227 -1.7217 1.2193 1.2234 2.3527 2.3558 3.3137 3.3138 5.9942 5.9952 7.9744 7.9758 10.5356 10.5356 11.3070 11.3120 k = 0.5903-0.1323 0.4082 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3828 -37.0953 -37.0952 -37.0951 -37.0951 -1.7183 -1.7174 1.2021 1.2058 2.4115 2.4142 3.2811 3.2811 5.9583 5.9594 7.8187 7.8201 10.6687 10.6687 11.3801 11.3850 k = 0.5833-0.1443 0.4082 ( 7536 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3828 -37.0953 -37.0952 -37.0951 -37.0951 -1.7151 -1.7142 1.1854 1.1887 2.4741 2.4765 3.2508 3.2508 5.9207 5.9218 7.6723 7.6736 10.8019 10.8019 11.4512 11.4558 k = 0.5764-0.1564 0.4082 ( 7538 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3828 -37.0953 -37.0952 -37.0951 -37.0951 -1.7129 -1.7121 1.1694 1.1724 2.5397 2.5418 3.2228 3.2229 5.8811 5.8823 7.5359 7.5372 10.9346 10.9347 11.5197 11.5241 k = 0.5694-0.1684 0.4082 ( 7554 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3828 -37.0953 -37.0952 -37.0951 -37.0951 -1.7115 -1.7108 1.1543 1.1569 2.6071 2.6089 3.1973 3.1973 5.8395 5.8406 7.4104 7.4117 11.0662 11.0662 11.5851 11.5893 k = 0.5625-0.1804 0.4082 ( 7542 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -1.7108 -1.7101 1.1402 1.1425 2.6753 2.6768 3.1741 3.1741 5.7958 5.7970 7.2966 7.2979 11.1956 11.1956 11.6469 11.6509 k = 0.5556-0.1925 0.4082 ( 7538 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -1.7105 -1.7099 1.1273 1.1293 2.7428 2.7441 3.1533 3.1534 5.7506 5.7517 7.1952 7.1964 11.3217 11.3218 11.7046 11.7083 k = 0.5486-0.2045 0.4082 ( 7530 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3829 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -1.7106 -1.7101 1.1157 1.1174 2.8083 2.8094 3.1350 3.1350 5.7045 5.7056 7.1065 7.1076 11.4431 11.4432 11.7576 11.7609 k = 0.5417-0.2165 0.4082 ( 7520 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -1.7109 -1.7105 1.1055 1.1069 2.8703 2.8712 3.1191 3.1191 5.6587 5.6597 7.0306 7.0316 11.5578 11.5579 11.8051 11.8081 k = 0.5347-0.2285 0.4082 ( 7526 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -1.7114 -1.7110 1.0967 1.0979 2.9271 2.9279 3.1056 3.1057 5.6149 5.6158 6.9675 6.9684 11.6635 11.6635 11.8468 11.8493 k = 0.5278-0.2406 0.4082 ( 7528 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -1.7119 -1.7116 1.0895 1.0904 2.9770 2.9776 3.0946 3.0947 5.5749 5.5756 6.9168 6.9176 11.7572 11.7573 11.8819 11.8839 k = 0.5208-0.2526 0.4082 ( 7526 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -1.7123 -1.7121 1.0839 1.0846 3.0181 3.0186 3.0861 3.0862 5.5409 5.5415 6.8782 6.8787 11.8354 11.8355 11.9102 11.9117 k = 0.5139-0.2646 0.4082 ( 7514 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -1.7127 -1.7125 1.0799 1.0803 3.0487 3.0491 3.0802 3.0804 5.5149 5.5152 6.8510 6.8514 11.8941 11.8944 11.9316 11.9325 k = 0.5069-0.2766 0.4082 ( 7500 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -1.7129 -1.7128 1.0775 1.0777 3.0667 3.0670 3.0776 3.0778 5.4985 5.4987 6.8349 6.8351 11.9285 11.9288 11.9472 11.9475 k = 0.5000-0.2887 0.4082 ( 7488 PWs) bands (ev): -70.4281 -70.4281 -41.6337 -41.6337 -40.7171 -40.7171 -37.3828 -37.3828 -37.0952 -37.0952 -37.0951 -37.0951 -1.7129 -1.7129 1.0768 1.0768 3.0711 3.0711 3.0787 3.0787 5.4930 5.4930 6.8297 6.8297 11.9382 11.9382 11.9548 11.9548 Writing output data file Li2MgSi.save init_run : 4.57s CPU 13.55s WALL ( 1 calls) electrons : 352.78s CPU 357.60s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.30s CPU 1.40s WALL ( 1 calls) Called by electrons: c_bands : 352.69s CPU 357.28s WALL ( 1 calls) v_of_rho : 0.10s CPU 0.93s WALL ( 1 calls) v_h : 0.03s CPU 0.11s WALL ( 1 calls) v_xc : 0.07s CPU 0.58s WALL ( 1 calls) newd : 0.19s CPU 0.40s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.25s WALL ( 334 calls) cegterg : 313.74s CPU 315.46s WALL ( 515 calls) Called by sum_band: Called by *egterg: h_psi : 242.47s CPU 246.83s WALL ( 8227 calls) s_psi : 7.83s CPU 8.31s WALL ( 8227 calls) g_psi : 0.55s CPU 0.55s WALL ( 7378 calls) cdiaghg : 40.57s CPU 38.95s WALL ( 7712 calls) cegterg:over : 21.95s CPU 20.16s WALL ( 7378 calls) cegterg:upda : 4.26s CPU 6.63s WALL ( 7378 calls) cegterg:last : 4.17s CPU 4.82s WALL ( 1581 calls) Called by h_psi: h_psi:vloc : 222.92s CPU 226.58s WALL ( 8227 calls) h_psi:vnl : 19.35s CPU 19.73s WALL ( 8227 calls) add_vuspsi : 4.39s CPU 6.97s WALL ( 8227 calls) General routines calbec : 14.94s CPU 12.67s WALL ( 8227 calls) fft : 0.20s CPU 0.81s WALL ( 15 calls) fftw : 213.25s CPU 214.99s WALL ( 558360 calls) davcio : 0.07s CPU 1.54s WALL ( 668 calls) Parallel routines fft_scatter : 119.52s CPU 117.71s WALL ( 558375 calls) PWSCF : 6m43.85s CPU 8m 2.61s WALL This run was terminated on: 16:45:23 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. 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