Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:36:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Sb3Au.save/ file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 87 34 10 3104 766 121 Max 88 35 11 3106 787 124 Sum 3157 1247 367 111765 27883 4417 bravais-lattice index = 14 lattice parameter (alat) = 9.9502 a.u. unit-cell volume = 758.3632 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.950228 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Sb 5.00 121.76000 Sb( 1.00) Au 11.00 196.96660 Au( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 248 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040323 k( 2) = ( 0.0096154 -0.0067991 0.0117764), wk = 0.0040323 k( 3) = ( 0.0192308 -0.0135982 0.0235528), wk = 0.0040323 k( 4) = ( 0.0288462 -0.0203973 0.0353292), wk = 0.0040323 k( 5) = ( 0.0384615 -0.0271964 0.0471056), wk = 0.0040323 k( 6) = ( 0.0480769 -0.0339955 0.0588820), wk = 0.0040323 k( 7) = ( 0.0576923 -0.0407946 0.0706584), wk = 0.0040323 k( 8) = ( 0.0673077 -0.0475937 0.0824347), wk = 0.0040323 k( 9) = ( 0.0769231 -0.0543928 0.0942111), wk = 0.0040323 k( 10) = ( 0.0865385 -0.0611919 0.1059875), wk = 0.0040323 k( 11) = ( 0.0961538 -0.0679910 0.1177639), wk = 0.0040323 k( 12) = ( 0.1057692 -0.0747901 0.1295403), wk = 0.0040323 k( 13) = ( 0.1153846 -0.0815892 0.1413167), wk = 0.0040323 k( 14) = ( 0.1250000 -0.0883883 0.1530931), wk = 0.0040323 k( 15) = ( 0.1346154 -0.0951874 0.1648695), wk = 0.0040323 k( 16) = ( 0.1442308 -0.1019866 0.1766459), wk = 0.0040323 k( 17) = ( 0.1538461 -0.1087857 0.1884223), wk = 0.0040323 k( 18) = ( 0.1634615 -0.1155848 0.2001987), wk = 0.0040323 k( 19) = ( 0.1730769 -0.1223839 0.2119751), wk = 0.0040323 k( 20) = ( 0.1826923 -0.1291830 0.2237515), wk = 0.0040323 k( 21) = ( 0.1923077 -0.1359821 0.2355279), wk = 0.0040323 k( 22) = ( 0.2019231 -0.1427812 0.2473043), wk = 0.0040323 k( 23) = ( 0.2115385 -0.1495803 0.2590806), wk = 0.0040323 k( 24) = ( 0.2211539 -0.1563794 0.2708570), wk = 0.0040323 k( 25) = ( 0.2307692 -0.1631785 0.2826334), wk = 0.0040323 k( 26) = ( 0.2403846 -0.1699776 0.2944098), wk = 0.0040323 k( 27) = ( 0.2500000 -0.1767767 0.3061862), wk = 0.0040323 k( 28) = ( 0.2596154 -0.1835758 0.3179626), wk = 0.0040323 k( 29) = ( 0.2692308 -0.1903749 0.3297390), wk = 0.0040323 k( 30) = ( 0.2788462 -0.1971740 0.3415154), wk = 0.0040323 k( 31) = ( 0.2884615 -0.2039731 0.3532918), wk = 0.0040323 k( 32) = ( 0.2980769 -0.2107722 0.3650682), wk = 0.0040323 k( 33) = ( 0.3076923 -0.2175713 0.3768446), wk = 0.0040323 k( 34) = ( 0.3173077 -0.2243704 0.3886210), wk = 0.0040323 k( 35) = ( 0.3269231 -0.2311695 0.4003974), wk = 0.0040323 k( 36) = ( 0.3365385 -0.2379686 0.4121738), wk = 0.0040323 k( 37) = ( 0.3461538 -0.2447677 0.4239502), wk = 0.0040323 k( 38) = ( 0.3557692 -0.2515668 0.4357265), wk = 0.0040323 k( 39) = ( 0.3653846 -0.2583659 0.4475029), wk = 0.0040323 k( 40) = ( 0.3750000 -0.2651650 0.4592793), wk = 0.0040323 k( 41) = ( 0.3846154 -0.2719641 0.4710557), wk = 0.0040323 k( 42) = ( 0.3942308 -0.2787633 0.4828321), wk = 0.0040323 k( 43) = ( 0.4038462 -0.2855624 0.4946085), wk = 0.0040323 k( 44) = ( 0.4134615 -0.2923615 0.5063849), wk = 0.0040323 k( 45) = ( 0.4230769 -0.2991606 0.5181613), wk = 0.0040323 k( 46) = ( 0.4326923 -0.3059597 0.5299377), wk = 0.0040323 k( 47) = ( 0.4423077 -0.3127588 0.5417141), wk = 0.0040323 k( 48) = ( 0.4519231 -0.3195579 0.5534905), wk = 0.0040323 k( 49) = ( 0.4615385 -0.3263570 0.5652669), wk = 0.0040323 k( 50) = ( 0.4711538 -0.3331561 0.5770433), wk = 0.0040323 k( 51) = ( 0.4807692 -0.3399552 0.5888196), wk = 0.0040323 k( 52) = ( 0.4903846 -0.3467543 0.6005960), wk = 0.0040323 k( 53) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0040323 k( 54) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0040323 k( 55) = ( 0.4864865 -0.3439979 0.6123724), wk = 0.0040323 k( 56) = ( 0.4729730 -0.3344424 0.6123724), wk = 0.0040323 k( 57) = ( 0.4594595 -0.3248869 0.6123724), wk = 0.0040323 k( 58) = ( 0.4459459 -0.3153314 0.6123724), wk = 0.0040323 k( 59) = ( 0.4324324 -0.3057759 0.6123724), wk = 0.0040323 k( 60) = ( 0.4189189 -0.2962204 0.6123724), wk = 0.0040323 k( 61) = ( 0.4054054 -0.2866649 0.6123724), wk = 0.0040323 k( 62) = ( 0.3918919 -0.2771094 0.6123724), wk = 0.0040323 k( 63) = ( 0.3783784 -0.2675539 0.6123724), wk = 0.0040323 k( 64) = ( 0.3648649 -0.2579984 0.6123724), wk = 0.0040323 k( 65) = ( 0.3513514 -0.2484429 0.6123724), wk = 0.0040323 k( 66) = ( 0.3378378 -0.2388874 0.6123724), wk = 0.0040323 k( 67) = ( 0.3243243 -0.2293319 0.6123724), wk = 0.0040323 k( 68) = ( 0.3108108 -0.2197764 0.6123724), wk = 0.0040323 k( 69) = ( 0.2972973 -0.2102209 0.6123724), wk = 0.0040323 k( 70) = ( 0.2837838 -0.2006654 0.6123724), wk = 0.0040323 k( 71) = ( 0.2702703 -0.1911099 0.6123724), wk = 0.0040323 k( 72) = ( 0.2567568 -0.1815544 0.6123724), wk = 0.0040323 k( 73) = ( 0.2432432 -0.1719989 0.6123724), wk = 0.0040323 k( 74) = ( 0.2297297 -0.1624434 0.6123724), wk = 0.0040323 k( 75) = ( 0.2162162 -0.1528880 0.6123724), wk = 0.0040323 k( 76) = ( 0.2027027 -0.1433325 0.6123724), wk = 0.0040323 k( 77) = ( 0.1891892 -0.1337770 0.6123724), wk = 0.0040323 k( 78) = ( 0.1756757 -0.1242215 0.6123724), wk = 0.0040323 k( 79) = ( 0.1621622 -0.1146660 0.6123724), wk = 0.0040323 k( 80) = ( 0.1486486 -0.1051105 0.6123724), wk = 0.0040323 k( 81) = ( 0.1351351 -0.0955550 0.6123724), wk = 0.0040323 k( 82) = ( 0.1216216 -0.0859995 0.6123724), wk = 0.0040323 k( 83) = ( 0.1081081 -0.0764440 0.6123724), wk = 0.0040323 k( 84) = ( 0.0945946 -0.0668885 0.6123724), wk = 0.0040323 k( 85) = ( 0.0810811 -0.0573330 0.6123724), wk = 0.0040323 k( 86) = ( 0.0675676 -0.0477775 0.6123724), wk = 0.0040323 k( 87) = ( 0.0540540 -0.0382220 0.6123724), wk = 0.0040323 k( 88) = ( 0.0405405 -0.0286665 0.6123724), wk = 0.0040323 k( 89) = ( 0.0270270 -0.0191110 0.6123724), wk = 0.0040323 k( 90) = ( 0.0135135 -0.0095555 0.6123724), wk = 0.0040323 k( 91) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0040323 k( 92) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0040323 k( 93) = ( 0.0000000 0.0000000 0.5958218), wk = 0.0040323 k( 94) = ( 0.0000000 0.0000000 0.5792712), wk = 0.0040323 k( 95) = ( 0.0000000 0.0000000 0.5627206), wk = 0.0040323 k( 96) = ( 0.0000000 0.0000000 0.5461700), wk = 0.0040323 k( 97) = ( 0.0000000 0.0000000 0.5296194), wk = 0.0040323 k( 98) = ( 0.0000000 0.0000000 0.5130688), wk = 0.0040323 k( 99) = ( 0.0000000 0.0000000 0.4965182), wk = 0.0040323 k( 100) = ( 0.0000000 0.0000000 0.4799676), wk = 0.0040323 k( 101) = ( 0.0000000 0.0000000 0.4634170), wk = 0.0040323 k( 102) = ( 0.0000000 0.0000000 0.4468664), wk = 0.0040323 k( 103) = ( 0.0000000 0.0000000 0.4303158), wk = 0.0040323 k( 104) = ( 0.0000000 0.0000000 0.4137652), wk = 0.0040323 k( 105) = ( 0.0000000 0.0000000 0.3972145), wk = 0.0040323 k( 106) = ( 0.0000000 0.0000000 0.3806639), wk = 0.0040323 k( 107) = ( 0.0000000 0.0000000 0.3641133), wk = 0.0040323 k( 108) = ( 0.0000000 0.0000000 0.3475627), wk = 0.0040323 k( 109) = ( 0.0000000 0.0000000 0.3310121), wk = 0.0040323 k( 110) = ( 0.0000000 0.0000000 0.3144615), wk = 0.0040323 k( 111) = ( 0.0000000 0.0000000 0.2979109), wk = 0.0040323 k( 112) = ( 0.0000000 0.0000000 0.2813603), wk = 0.0040323 k( 113) = ( 0.0000000 0.0000000 0.2648097), wk = 0.0040323 k( 114) = ( 0.0000000 0.0000000 0.2482591), wk = 0.0040323 k( 115) = ( 0.0000000 0.0000000 0.2317085), wk = 0.0040323 k( 116) = ( 0.0000000 0.0000000 0.2151579), wk = 0.0040323 k( 117) = ( 0.0000000 0.0000000 0.1986073), wk = 0.0040323 k( 118) = ( 0.0000000 0.0000000 0.1820567), wk = 0.0040323 k( 119) = ( 0.0000000 0.0000000 0.1655061), wk = 0.0040323 k( 120) = ( 0.0000000 0.0000000 0.1489555), wk = 0.0040323 k( 121) = ( 0.0000000 0.0000000 0.1324049), wk = 0.0040323 k( 122) = ( 0.0000000 0.0000000 0.1158542), wk = 0.0040323 k( 123) = ( 0.0000000 0.0000000 0.0993036), wk = 0.0040323 k( 124) = ( 0.0000000 0.0000000 0.0827530), wk = 0.0040323 k( 125) = ( 0.0000000 0.0000000 0.0662024), wk = 0.0040323 k( 126) = ( 0.0000000 0.0000000 0.0496518), wk = 0.0040323 k( 127) = ( 0.0000000 0.0000000 0.0331012), wk = 0.0040323 k( 128) = ( 0.0000000 0.0000000 0.0165506), wk = 0.0040323 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040323 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040323 k( 131) = ( 0.0055556 0.0078567 0.0136083), wk = 0.0040323 k( 132) = ( 0.0111111 0.0157135 0.0272165), wk = 0.0040323 k( 133) = ( 0.0166667 0.0235702 0.0408248), wk = 0.0040323 k( 134) = ( 0.0222222 0.0314270 0.0544331), wk = 0.0040323 k( 135) = ( 0.0277778 0.0392837 0.0680414), wk = 0.0040323 k( 136) = ( 0.0333333 0.0471404 0.0816496), wk = 0.0040323 k( 137) = ( 0.0388889 0.0549972 0.0952579), wk = 0.0040323 k( 138) = ( 0.0444444 0.0628539 0.1088662), wk = 0.0040323 k( 139) = ( 0.0500000 0.0707107 0.1224745), wk = 0.0040323 k( 140) = ( 0.0555556 0.0785674 0.1360828), wk = 0.0040323 k( 141) = ( 0.0611111 0.0864242 0.1496910), wk = 0.0040323 k( 142) = ( 0.0666667 0.0942809 0.1632993), wk = 0.0040323 k( 143) = ( 0.0722222 0.1021376 0.1769076), wk = 0.0040323 k( 144) = ( 0.0777778 0.1099944 0.1905159), wk = 0.0040323 k( 145) = ( 0.0833333 0.1178511 0.2041241), wk = 0.0040323 k( 146) = ( 0.0888889 0.1257079 0.2177324), wk = 0.0040323 k( 147) = ( 0.0944444 0.1335646 0.2313407), wk = 0.0040323 k( 148) = ( 0.1000000 0.1414214 0.2449490), wk = 0.0040323 k( 149) = ( 0.1055556 0.1492781 0.2585573), wk = 0.0040323 k( 150) = ( 0.1111111 0.1571348 0.2721655), wk = 0.0040323 k( 151) = ( 0.1166667 0.1649916 0.2857738), wk = 0.0040323 k( 152) = ( 0.1222222 0.1728483 0.2993821), wk = 0.0040323 k( 153) = ( 0.1277778 0.1807051 0.3129904), wk = 0.0040323 k( 154) = ( 0.1333333 0.1885618 0.3265986), wk = 0.0040323 k( 155) = ( 0.1388889 0.1964186 0.3402069), wk = 0.0040323 k( 156) = ( 0.1444444 0.2042753 0.3538152), wk = 0.0040323 k( 157) = ( 0.1500000 0.2121320 0.3674235), wk = 0.0040323 k( 158) = ( 0.1555556 0.2199888 0.3810317), wk = 0.0040323 k( 159) = ( 0.1611111 0.2278455 0.3946400), wk = 0.0040323 k( 160) = ( 0.1666667 0.2357023 0.4082483), wk = 0.0040323 k( 161) = ( 0.1722222 0.2435590 0.4218566), wk = 0.0040323 k( 162) = ( 0.1777778 0.2514157 0.4354648), wk = 0.0040323 k( 163) = ( 0.1833333 0.2592725 0.4490731), wk = 0.0040323 k( 164) = ( 0.1888889 0.2671292 0.4626814), wk = 0.0040323 k( 165) = ( 0.1944444 0.2749860 0.4762897), wk = 0.0040323 k( 166) = ( 0.2000000 0.2828427 0.4898979), wk = 0.0040323 k( 167) = ( 0.2055556 0.2906995 0.5035062), wk = 0.0040323 k( 168) = ( 0.2111111 0.2985562 0.5171145), wk = 0.0040323 k( 169) = ( 0.2166667 0.3064129 0.5307228), wk = 0.0040323 k( 170) = ( 0.2222222 0.3142697 0.5443310), wk = 0.0040323 k( 171) = ( 0.2277778 0.3221264 0.5579393), wk = 0.0040323 k( 172) = ( 0.2333333 0.3299832 0.5715476), wk = 0.0040323 k( 173) = ( 0.2388889 0.3378399 0.5851559), wk = 0.0040323 k( 174) = ( 0.2444444 0.3456966 0.5987641), wk = 0.0040323 k( 175) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0040323 k( 176) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0040323 k( 177) = ( 0.2555556 0.3378399 0.6123724), wk = 0.0040323 k( 178) = ( 0.2611111 0.3221264 0.6123724), wk = 0.0040323 k( 179) = ( 0.2666667 0.3064129 0.6123724), wk = 0.0040323 k( 180) = ( 0.2722222 0.2906995 0.6123724), wk = 0.0040323 k( 181) = ( 0.2777778 0.2749860 0.6123724), wk = 0.0040323 k( 182) = ( 0.2833333 0.2592725 0.6123724), wk = 0.0040323 k( 183) = ( 0.2888889 0.2435590 0.6123724), wk = 0.0040323 k( 184) = ( 0.2944444 0.2278455 0.6123724), wk = 0.0040323 k( 185) = ( 0.3000000 0.2121320 0.6123724), wk = 0.0040323 k( 186) = ( 0.3055556 0.1964185 0.6123724), wk = 0.0040323 k( 187) = ( 0.3111111 0.1807051 0.6123724), wk = 0.0040323 k( 188) = ( 0.3166667 0.1649916 0.6123724), wk = 0.0040323 k( 189) = ( 0.3222222 0.1492781 0.6123724), wk = 0.0040323 k( 190) = ( 0.3277778 0.1335646 0.6123724), wk = 0.0040323 k( 191) = ( 0.3333333 0.1178511 0.6123724), wk = 0.0040323 k( 192) = ( 0.3388889 0.1021376 0.6123724), wk = 0.0040323 k( 193) = ( 0.3444444 0.0864242 0.6123724), wk = 0.0040323 k( 194) = ( 0.3500000 0.0707107 0.6123724), wk = 0.0040323 k( 195) = ( 0.3555556 0.0549972 0.6123724), wk = 0.0040323 k( 196) = ( 0.3611111 0.0392837 0.6123724), wk = 0.0040323 k( 197) = ( 0.3666667 0.0235702 0.6123724), wk = 0.0040323 k( 198) = ( 0.3722222 0.0078567 0.6123724), wk = 0.0040323 k( 199) = ( 0.3777778 -0.0078567 0.6123724), wk = 0.0040323 k( 200) = ( 0.3833333 -0.0235702 0.6123724), wk = 0.0040323 k( 201) = ( 0.3888889 -0.0392837 0.6123724), wk = 0.0040323 k( 202) = ( 0.3944444 -0.0549972 0.6123724), wk = 0.0040323 k( 203) = ( 0.4000000 -0.0707107 0.6123724), wk = 0.0040323 k( 204) = ( 0.4055556 -0.0864242 0.6123724), wk = 0.0040323 k( 205) = ( 0.4111111 -0.1021376 0.6123724), wk = 0.0040323 k( 206) = ( 0.4166667 -0.1178511 0.6123724), wk = 0.0040323 k( 207) = ( 0.4222222 -0.1335646 0.6123724), wk = 0.0040323 k( 208) = ( 0.4277778 -0.1492781 0.6123724), wk = 0.0040323 k( 209) = ( 0.4333333 -0.1649916 0.6123724), wk = 0.0040323 k( 210) = ( 0.4388889 -0.1807051 0.6123724), wk = 0.0040323 k( 211) = ( 0.4444444 -0.1964185 0.6123724), wk = 0.0040323 k( 212) = ( 0.4500000 -0.2121320 0.6123724), wk = 0.0040323 k( 213) = ( 0.4555556 -0.2278455 0.6123724), wk = 0.0040323 k( 214) = ( 0.4611111 -0.2435590 0.6123724), wk = 0.0040323 k( 215) = ( 0.4666667 -0.2592725 0.6123724), wk = 0.0040323 k( 216) = ( 0.4722222 -0.2749860 0.6123724), wk = 0.0040323 k( 217) = ( 0.4777778 -0.2906995 0.6123724), wk = 0.0040323 k( 218) = ( 0.4833333 -0.3064129 0.6123724), wk = 0.0040323 k( 219) = ( 0.4888889 -0.3221264 0.6123724), wk = 0.0040323 k( 220) = ( 0.4944444 -0.3378399 0.6123724), wk = 0.0040323 k( 221) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0040323 k( 222) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0040323 k( 223) = ( 0.2403846 0.3399552 0.6123724), wk = 0.0040323 k( 224) = ( 0.2307692 0.3263570 0.6123724), wk = 0.0040323 k( 225) = ( 0.2211539 0.3127588 0.6123724), wk = 0.0040323 k( 226) = ( 0.2115385 0.2991606 0.6123724), wk = 0.0040323 k( 227) = ( 0.2019231 0.2855624 0.6123724), wk = 0.0040323 k( 228) = ( 0.1923077 0.2719641 0.6123724), wk = 0.0040323 k( 229) = ( 0.1826923 0.2583659 0.6123724), wk = 0.0040323 k( 230) = ( 0.1730769 0.2447677 0.6123724), wk = 0.0040323 k( 231) = ( 0.1634615 0.2311695 0.6123724), wk = 0.0040323 k( 232) = ( 0.1538461 0.2175713 0.6123724), wk = 0.0040323 k( 233) = ( 0.1442308 0.2039731 0.6123724), wk = 0.0040323 k( 234) = ( 0.1346154 0.1903749 0.6123724), wk = 0.0040323 k( 235) = ( 0.1250000 0.1767767 0.6123724), wk = 0.0040323 k( 236) = ( 0.1153846 0.1631785 0.6123724), wk = 0.0040323 k( 237) = ( 0.1057692 0.1495803 0.6123724), wk = 0.0040323 k( 238) = ( 0.0961538 0.1359821 0.6123724), wk = 0.0040323 k( 239) = ( 0.0865385 0.1223839 0.6123724), wk = 0.0040323 k( 240) = ( 0.0769231 0.1087857 0.6123724), wk = 0.0040323 k( 241) = ( 0.0673077 0.0951874 0.6123724), wk = 0.0040323 k( 242) = ( 0.0576923 0.0815892 0.6123724), wk = 0.0040323 k( 243) = ( 0.0480769 0.0679910 0.6123724), wk = 0.0040323 k( 244) = ( 0.0384615 0.0543928 0.6123724), wk = 0.0040323 k( 245) = ( 0.0288462 0.0407946 0.6123724), wk = 0.0040323 k( 246) = ( 0.0192308 0.0271964 0.6123724), wk = 0.0040323 k( 247) = ( 0.0096154 0.0135982 0.6123724), wk = 0.0040323 k( 248) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0040323 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040323 k( 2) = ( 0.0096154 -0.0096154 0.0096154), wk = 0.0040323 k( 3) = ( 0.0192308 -0.0192308 0.0192308), wk = 0.0040323 k( 4) = ( 0.0288462 -0.0288462 0.0288462), wk = 0.0040323 k( 5) = ( 0.0384615 -0.0384615 0.0384615), wk = 0.0040323 k( 6) = ( 0.0480769 -0.0480769 0.0480769), wk = 0.0040323 k( 7) = ( 0.0576923 -0.0576923 0.0576923), wk = 0.0040323 k( 8) = ( 0.0673077 -0.0673077 0.0673077), wk = 0.0040323 k( 9) = ( 0.0769231 -0.0769231 0.0769231), wk = 0.0040323 k( 10) = ( 0.0865385 -0.0865385 0.0865385), wk = 0.0040323 k( 11) = ( 0.0961538 -0.0961538 0.0961538), wk = 0.0040323 k( 12) = ( 0.1057692 -0.1057692 0.1057692), wk = 0.0040323 k( 13) = ( 0.1153846 -0.1153846 0.1153846), wk = 0.0040323 k( 14) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0040323 k( 15) = ( 0.1346154 -0.1346154 0.1346154), wk = 0.0040323 k( 16) = ( 0.1442308 -0.1442308 0.1442308), wk = 0.0040323 k( 17) = ( 0.1538461 -0.1538461 0.1538461), wk = 0.0040323 k( 18) = ( 0.1634615 -0.1634615 0.1634615), wk = 0.0040323 k( 19) = ( 0.1730769 -0.1730769 0.1730769), wk = 0.0040323 k( 20) = ( 0.1826923 -0.1826923 0.1826923), wk = 0.0040323 k( 21) = ( 0.1923077 -0.1923077 0.1923077), wk = 0.0040323 k( 22) = ( 0.2019231 -0.2019231 0.2019231), wk = 0.0040323 k( 23) = ( 0.2115385 -0.2115385 0.2115385), wk = 0.0040323 k( 24) = ( 0.2211539 -0.2211539 0.2211539), wk = 0.0040323 k( 25) = ( 0.2307692 -0.2307692 0.2307692), wk = 0.0040323 k( 26) = ( 0.2403846 -0.2403846 0.2403846), wk = 0.0040323 k( 27) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0040323 k( 28) = ( 0.2596154 -0.2596154 0.2596154), wk = 0.0040323 k( 29) = ( 0.2692308 -0.2692308 0.2692308), wk = 0.0040323 k( 30) = ( 0.2788462 -0.2788462 0.2788462), wk = 0.0040323 k( 31) = ( 0.2884615 -0.2884615 0.2884615), wk = 0.0040323 k( 32) = ( 0.2980769 -0.2980769 0.2980769), wk = 0.0040323 k( 33) = ( 0.3076923 -0.3076923 0.3076923), wk = 0.0040323 k( 34) = ( 0.3173077 -0.3173077 0.3173077), wk = 0.0040323 k( 35) = ( 0.3269231 -0.3269231 0.3269231), wk = 0.0040323 k( 36) = ( 0.3365385 -0.3365385 0.3365385), wk = 0.0040323 k( 37) = ( 0.3461538 -0.3461538 0.3461538), wk = 0.0040323 k( 38) = ( 0.3557692 -0.3557692 0.3557692), wk = 0.0040323 k( 39) = ( 0.3653846 -0.3653846 0.3653846), wk = 0.0040323 k( 40) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0040323 k( 41) = ( 0.3846154 -0.3846154 0.3846154), wk = 0.0040323 k( 42) = ( 0.3942308 -0.3942308 0.3942308), wk = 0.0040323 k( 43) = ( 0.4038462 -0.4038462 0.4038462), wk = 0.0040323 k( 44) = ( 0.4134615 -0.4134615 0.4134615), wk = 0.0040323 k( 45) = ( 0.4230769 -0.4230769 0.4230769), wk = 0.0040323 k( 46) = ( 0.4326923 -0.4326923 0.4326923), wk = 0.0040323 k( 47) = ( 0.4423077 -0.4423077 0.4423077), wk = 0.0040323 k( 48) = ( 0.4519231 -0.4519231 0.4519231), wk = 0.0040323 k( 49) = ( 0.4615385 -0.4615385 0.4615385), wk = 0.0040323 k( 50) = ( 0.4711538 -0.4711538 0.4711539), wk = 0.0040323 k( 51) = ( 0.4807692 -0.4807692 0.4807692), wk = 0.0040323 k( 52) = ( 0.4903846 -0.4903846 0.4903846), wk = 0.0040323 k( 53) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0040323 k( 54) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0040323 k( 55) = ( 0.4864865 -0.4864865 0.5000000), wk = 0.0040323 k( 56) = ( 0.4729730 -0.4729730 0.5000000), wk = 0.0040323 k( 57) = ( 0.4594595 -0.4594595 0.5000000), wk = 0.0040323 k( 58) = ( 0.4459459 -0.4459459 0.5000000), wk = 0.0040323 k( 59) = ( 0.4324324 -0.4324324 0.5000000), wk = 0.0040323 k( 60) = ( 0.4189189 -0.4189189 0.5000000), wk = 0.0040323 k( 61) = ( 0.4054054 -0.4054054 0.5000000), wk = 0.0040323 k( 62) = ( 0.3918919 -0.3918919 0.5000000), wk = 0.0040323 k( 63) = ( 0.3783784 -0.3783784 0.5000000), wk = 0.0040323 k( 64) = ( 0.3648649 -0.3648649 0.5000000), wk = 0.0040323 k( 65) = ( 0.3513514 -0.3513514 0.5000000), wk = 0.0040323 k( 66) = ( 0.3378378 -0.3378378 0.5000000), wk = 0.0040323 k( 67) = ( 0.3243243 -0.3243243 0.5000000), wk = 0.0040323 k( 68) = ( 0.3108108 -0.3108108 0.5000000), wk = 0.0040323 k( 69) = ( 0.2972973 -0.2972973 0.5000000), wk = 0.0040323 k( 70) = ( 0.2837838 -0.2837838 0.5000000), wk = 0.0040323 k( 71) = ( 0.2702703 -0.2702703 0.5000000), wk = 0.0040323 k( 72) = ( 0.2567568 -0.2567568 0.5000000), wk = 0.0040323 k( 73) = ( 0.2432432 -0.2432432 0.5000000), wk = 0.0040323 k( 74) = ( 0.2297297 -0.2297297 0.5000000), wk = 0.0040323 k( 75) = ( 0.2162162 -0.2162162 0.5000000), wk = 0.0040323 k( 76) = ( 0.2027027 -0.2027027 0.5000000), wk = 0.0040323 k( 77) = ( 0.1891892 -0.1891892 0.5000000), wk = 0.0040323 k( 78) = ( 0.1756757 -0.1756757 0.5000000), wk = 0.0040323 k( 79) = ( 0.1621622 -0.1621622 0.5000000), wk = 0.0040323 k( 80) = ( 0.1486486 -0.1486486 0.5000000), wk = 0.0040323 k( 81) = ( 0.1351351 -0.1351351 0.5000000), wk = 0.0040323 k( 82) = ( 0.1216216 -0.1216216 0.5000000), wk = 0.0040323 k( 83) = ( 0.1081081 -0.1081081 0.5000000), wk = 0.0040323 k( 84) = ( 0.0945946 -0.0945946 0.5000000), wk = 0.0040323 k( 85) = ( 0.0810811 -0.0810811 0.5000000), wk = 0.0040323 k( 86) = ( 0.0675676 -0.0675676 0.5000000), wk = 0.0040323 k( 87) = ( 0.0540540 -0.0540540 0.5000000), wk = 0.0040323 k( 88) = ( 0.0405405 -0.0405405 0.5000000), wk = 0.0040323 k( 89) = ( 0.0270270 -0.0270270 0.5000000), wk = 0.0040323 k( 90) = ( 0.0135135 -0.0135135 0.5000000), wk = 0.0040323 k( 91) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0040323 k( 92) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0040323 k( 93) = ( 0.0000000 0.0000000 0.4864865), wk = 0.0040323 k( 94) = ( 0.0000000 0.0000000 0.4729730), wk = 0.0040323 k( 95) = ( 0.0000000 0.0000000 0.4594595), wk = 0.0040323 k( 96) = ( 0.0000000 0.0000000 0.4459459), wk = 0.0040323 k( 97) = ( 0.0000000 0.0000000 0.4324324), wk = 0.0040323 k( 98) = ( 0.0000000 0.0000000 0.4189189), wk = 0.0040323 k( 99) = ( 0.0000000 0.0000000 0.4054054), wk = 0.0040323 k( 100) = ( 0.0000000 0.0000000 0.3918919), wk = 0.0040323 k( 101) = ( 0.0000000 0.0000000 0.3783784), wk = 0.0040323 k( 102) = ( 0.0000000 0.0000000 0.3648649), wk = 0.0040323 k( 103) = ( 0.0000000 0.0000000 0.3513514), wk = 0.0040323 k( 104) = ( 0.0000000 0.0000000 0.3378378), wk = 0.0040323 k( 105) = ( 0.0000000 0.0000000 0.3243243), wk = 0.0040323 k( 106) = ( 0.0000000 0.0000000 0.3108108), wk = 0.0040323 k( 107) = ( 0.0000000 0.0000000 0.2972973), wk = 0.0040323 k( 108) = ( 0.0000000 0.0000000 0.2837838), wk = 0.0040323 k( 109) = ( 0.0000000 0.0000000 0.2702703), wk = 0.0040323 k( 110) = ( 0.0000000 0.0000000 0.2567568), wk = 0.0040323 k( 111) = ( 0.0000000 0.0000000 0.2432432), wk = 0.0040323 k( 112) = ( 0.0000000 0.0000000 0.2297297), wk = 0.0040323 k( 113) = ( 0.0000000 0.0000000 0.2162162), wk = 0.0040323 k( 114) = ( 0.0000000 0.0000000 0.2027027), wk = 0.0040323 k( 115) = ( 0.0000000 0.0000000 0.1891892), wk = 0.0040323 k( 116) = ( 0.0000000 0.0000000 0.1756757), wk = 0.0040323 k( 117) = ( 0.0000000 0.0000000 0.1621622), wk = 0.0040323 k( 118) = ( 0.0000000 0.0000000 0.1486487), wk = 0.0040323 k( 119) = ( 0.0000000 0.0000000 0.1351351), wk = 0.0040323 k( 120) = ( 0.0000000 0.0000000 0.1216216), wk = 0.0040323 k( 121) = ( 0.0000000 0.0000000 0.1081081), wk = 0.0040323 k( 122) = ( 0.0000000 0.0000000 0.0945946), wk = 0.0040323 k( 123) = ( 0.0000000 0.0000000 0.0810811), wk = 0.0040323 k( 124) = ( 0.0000000 0.0000000 0.0675676), wk = 0.0040323 k( 125) = ( 0.0000000 0.0000000 0.0540540), wk = 0.0040323 k( 126) = ( 0.0000000 0.0000000 0.0405405), wk = 0.0040323 k( 127) = ( 0.0000000 0.0000000 0.0270270), wk = 0.0040323 k( 128) = ( 0.0000000 0.0000000 0.0135135), wk = 0.0040323 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040323 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040323 k( 131) = ( 0.0055556 0.0055556 0.0055556), wk = 0.0040323 k( 132) = ( 0.0111111 0.0111111 0.0111111), wk = 0.0040323 k( 133) = ( 0.0166667 0.0166667 0.0166667), wk = 0.0040323 k( 134) = ( 0.0222222 0.0222222 0.0222222), wk = 0.0040323 k( 135) = ( 0.0277778 0.0277778 0.0277778), wk = 0.0040323 k( 136) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0040323 k( 137) = ( 0.0388889 0.0388889 0.0388889), wk = 0.0040323 k( 138) = ( 0.0444444 0.0444444 0.0444444), wk = 0.0040323 k( 139) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0040323 k( 140) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0040323 k( 141) = ( 0.0611111 0.0611111 0.0611111), wk = 0.0040323 k( 142) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0040323 k( 143) = ( 0.0722222 0.0722222 0.0722222), wk = 0.0040323 k( 144) = ( 0.0777778 0.0777778 0.0777778), wk = 0.0040323 k( 145) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0040323 k( 146) = ( 0.0888889 0.0888889 0.0888889), wk = 0.0040323 k( 147) = ( 0.0944444 0.0944444 0.0944444), wk = 0.0040323 k( 148) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0040323 k( 149) = ( 0.1055556 0.1055556 0.1055556), wk = 0.0040323 k( 150) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0040323 k( 151) = ( 0.1166667 0.1166667 0.1166667), wk = 0.0040323 k( 152) = ( 0.1222222 0.1222222 0.1222222), wk = 0.0040323 k( 153) = ( 0.1277778 0.1277778 0.1277778), wk = 0.0040323 k( 154) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0040323 k( 155) = ( 0.1388889 0.1388889 0.1388889), wk = 0.0040323 k( 156) = ( 0.1444444 0.1444444 0.1444444), wk = 0.0040323 k( 157) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0040323 k( 158) = ( 0.1555556 0.1555556 0.1555556), wk = 0.0040323 k( 159) = ( 0.1611111 0.1611111 0.1611111), wk = 0.0040323 k( 160) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0040323 k( 161) = ( 0.1722222 0.1722222 0.1722222), wk = 0.0040323 k( 162) = ( 0.1777778 0.1777778 0.1777778), wk = 0.0040323 k( 163) = ( 0.1833333 0.1833333 0.1833333), wk = 0.0040323 k( 164) = ( 0.1888889 0.1888889 0.1888889), wk = 0.0040323 k( 165) = ( 0.1944444 0.1944444 0.1944444), wk = 0.0040323 k( 166) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0040323 k( 167) = ( 0.2055556 0.2055556 0.2055556), wk = 0.0040323 k( 168) = ( 0.2111111 0.2111111 0.2111111), wk = 0.0040323 k( 169) = ( 0.2166667 0.2166667 0.2166667), wk = 0.0040323 k( 170) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0040323 k( 171) = ( 0.2277778 0.2277778 0.2277778), wk = 0.0040323 k( 172) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0040323 k( 173) = ( 0.2388889 0.2388889 0.2388889), wk = 0.0040323 k( 174) = ( 0.2444444 0.2444444 0.2444444), wk = 0.0040323 k( 175) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0040323 k( 176) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0040323 k( 177) = ( 0.2555556 0.2333333 0.2555556), wk = 0.0040323 k( 178) = ( 0.2611111 0.2166667 0.2611111), wk = 0.0040323 k( 179) = ( 0.2666667 0.2000000 0.2666667), wk = 0.0040323 k( 180) = ( 0.2722222 0.1833333 0.2722222), wk = 0.0040323 k( 181) = ( 0.2777778 0.1666667 0.2777778), wk = 0.0040323 k( 182) = ( 0.2833333 0.1500000 0.2833333), wk = 0.0040323 k( 183) = ( 0.2888889 0.1333333 0.2888889), wk = 0.0040323 k( 184) = ( 0.2944444 0.1166667 0.2944444), wk = 0.0040323 k( 185) = ( 0.3000000 0.1000000 0.3000000), wk = 0.0040323 k( 186) = ( 0.3055556 0.0833333 0.3055556), wk = 0.0040323 k( 187) = ( 0.3111111 0.0666667 0.3111111), wk = 0.0040323 k( 188) = ( 0.3166667 0.0500000 0.3166667), wk = 0.0040323 k( 189) = ( 0.3222222 0.0333333 0.3222222), wk = 0.0040323 k( 190) = ( 0.3277778 0.0166667 0.3277778), wk = 0.0040323 k( 191) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0040323 k( 192) = ( 0.3388889 -0.0166667 0.3388889), wk = 0.0040323 k( 193) = ( 0.3444444 -0.0333333 0.3444444), wk = 0.0040323 k( 194) = ( 0.3500000 -0.0500000 0.3500000), wk = 0.0040323 k( 195) = ( 0.3555556 -0.0666667 0.3555556), wk = 0.0040323 k( 196) = ( 0.3611111 -0.0833333 0.3611111), wk = 0.0040323 k( 197) = ( 0.3666667 -0.1000000 0.3666667), wk = 0.0040323 k( 198) = ( 0.3722222 -0.1166667 0.3722222), wk = 0.0040323 k( 199) = ( 0.3777778 -0.1333333 0.3777778), wk = 0.0040323 k( 200) = ( 0.3833333 -0.1500000 0.3833333), wk = 0.0040323 k( 201) = ( 0.3888889 -0.1666667 0.3888889), wk = 0.0040323 k( 202) = ( 0.3944444 -0.1833333 0.3944444), wk = 0.0040323 k( 203) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0040323 k( 204) = ( 0.4055556 -0.2166667 0.4055556), wk = 0.0040323 k( 205) = ( 0.4111111 -0.2333333 0.4111111), wk = 0.0040323 k( 206) = ( 0.4166667 -0.2500000 0.4166667), wk = 0.0040323 k( 207) = ( 0.4222222 -0.2666667 0.4222222), wk = 0.0040323 k( 208) = ( 0.4277778 -0.2833333 0.4277778), wk = 0.0040323 k( 209) = ( 0.4333333 -0.3000000 0.4333333), wk = 0.0040323 k( 210) = ( 0.4388889 -0.3166667 0.4388889), wk = 0.0040323 k( 211) = ( 0.4444444 -0.3333333 0.4444444), wk = 0.0040323 k( 212) = ( 0.4500000 -0.3500000 0.4500000), wk = 0.0040323 k( 213) = ( 0.4555556 -0.3666667 0.4555556), wk = 0.0040323 k( 214) = ( 0.4611111 -0.3833333 0.4611111), wk = 0.0040323 k( 215) = ( 0.4666667 -0.4000000 0.4666667), wk = 0.0040323 k( 216) = ( 0.4722222 -0.4166667 0.4722222), wk = 0.0040323 k( 217) = ( 0.4777778 -0.4333333 0.4777778), wk = 0.0040323 k( 218) = ( 0.4833333 -0.4500000 0.4833333), wk = 0.0040323 k( 219) = ( 0.4888889 -0.4666667 0.4888889), wk = 0.0040323 k( 220) = ( 0.4944444 -0.4833333 0.4944444), wk = 0.0040323 k( 221) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0040323 k( 222) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0040323 k( 223) = ( 0.2403846 0.2403846 0.2596154), wk = 0.0040323 k( 224) = ( 0.2307692 0.2307692 0.2692308), wk = 0.0040323 k( 225) = ( 0.2211539 0.2211539 0.2788461), wk = 0.0040323 k( 226) = ( 0.2115385 0.2115385 0.2884615), wk = 0.0040323 k( 227) = ( 0.2019231 0.2019231 0.2980769), wk = 0.0040323 k( 228) = ( 0.1923077 0.1923077 0.3076923), wk = 0.0040323 k( 229) = ( 0.1826923 0.1826923 0.3173077), wk = 0.0040323 k( 230) = ( 0.1730769 0.1730769 0.3269231), wk = 0.0040323 k( 231) = ( 0.1634615 0.1634615 0.3365385), wk = 0.0040323 k( 232) = ( 0.1538461 0.1538461 0.3461539), wk = 0.0040323 k( 233) = ( 0.1442308 0.1442308 0.3557692), wk = 0.0040323 k( 234) = ( 0.1346154 0.1346154 0.3653846), wk = 0.0040323 k( 235) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0040323 k( 236) = ( 0.1153846 0.1153846 0.3846154), wk = 0.0040323 k( 237) = ( 0.1057692 0.1057692 0.3942308), wk = 0.0040323 k( 238) = ( 0.0961538 0.0961539 0.4038462), wk = 0.0040323 k( 239) = ( 0.0865385 0.0865385 0.4134615), wk = 0.0040323 k( 240) = ( 0.0769231 0.0769231 0.4230769), wk = 0.0040323 k( 241) = ( 0.0673077 0.0673077 0.4326923), wk = 0.0040323 k( 242) = ( 0.0576923 0.0576923 0.4423077), wk = 0.0040323 k( 243) = ( 0.0480769 0.0480769 0.4519231), wk = 0.0040323 k( 244) = ( 0.0384615 0.0384615 0.4615385), wk = 0.0040323 k( 245) = ( 0.0288462 0.0288462 0.4711538), wk = 0.0040323 k( 246) = ( 0.0192308 0.0192308 0.4807692), wk = 0.0040323 k( 247) = ( 0.0096154 0.0096154 0.4903846), wk = 0.0040323 k( 248) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0040323 Dense grid: 111765 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 27883 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 202, 34) NL pseudopotentials 0.21 Mb ( 101, 136) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3106) G-vector shells 0.00 Mb ( 516) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 202, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.14 Mb ( 136, 2, 34) The potential is recalculated from file : ./Sb3Au.save/charge-density.dat Starting wfc are 42 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.9 secs Computing kpt #: 2 total cpu time spent up to now is 3.4 secs Computing kpt #: 3 total cpu time spent up to now is 3.8 secs Computing kpt #: 4 total cpu time spent up to now is 4.3 secs Computing kpt #: 5 total cpu time spent up to now is 4.9 secs Computing kpt #: 6 total cpu time spent up to now is 5.4 secs Computing kpt #: 7 total cpu time spent up to now is 5.9 secs Computing kpt #: 8 total cpu time spent up to now is 6.4 secs Computing kpt #: 9 total cpu time spent up to now is 6.9 secs Computing kpt #: 10 total cpu time spent up to now is 7.5 secs Computing kpt #: 11 total cpu time spent up to now is 8.0 secs Computing kpt #: 12 total cpu time spent up to now is 8.5 secs Computing kpt #: 13 total cpu time spent up to now is 9.1 secs Computing kpt #: 14 total cpu time spent up to now is 9.6 secs Computing kpt #: 15 total cpu time spent up to now is 11.0 secs Computing kpt #: 16 total cpu time spent up to now is 11.5 secs Computing kpt #: 17 total cpu time spent up to now is 12.0 secs Computing kpt #: 18 total cpu time spent up to now is 12.5 secs Computing kpt #: 19 total cpu time spent up to now is 13.0 secs Computing kpt #: 20 total cpu time spent up to now is 13.4 secs Computing kpt #: 21 total cpu time spent up to now is 13.9 secs Computing kpt #: 22 total cpu time spent up to now is 14.4 secs Computing kpt #: 23 total cpu time spent up to now is 14.8 secs Computing kpt #: 24 total cpu time spent up to now is 15.3 secs Computing kpt #: 25 total cpu time spent up to now is 15.8 secs Computing kpt #: 26 total cpu time spent up to now is 16.3 secs Computing kpt #: 27 total cpu time spent up to now is 16.7 secs Computing kpt #: 28 total cpu time spent up to now is 17.2 secs Computing kpt #: 29 total cpu time spent up to now is 17.7 secs Computing kpt #: 30 total cpu time spent up to now is 18.1 secs Computing kpt #: 31 total cpu time spent up to now is 18.5 secs Computing kpt #: 32 total cpu time spent up to now is 19.0 secs Computing kpt #: 33 total cpu time spent up to now is 19.4 secs Computing kpt #: 34 total cpu time spent up to now is 19.8 secs Computing kpt #: 35 total cpu time spent up to now is 20.1 secs Computing kpt #: 36 total cpu time spent up to now is 20.6 secs Computing kpt #: 37 total cpu time spent up to now is 21.0 secs Computing kpt #: 38 total cpu time spent up to now is 21.4 secs Computing kpt #: 39 total cpu time spent up to now is 21.9 secs Computing kpt #: 40 total cpu time spent up to now is 22.5 secs Computing kpt #: 41 total cpu time spent up to now is 22.8 secs Computing kpt #: 42 total cpu time spent up to now is 23.1 secs Computing kpt #: 43 total cpu time spent up to now is 23.4 secs Computing kpt #: 44 total cpu time spent up to now is 23.7 secs Computing kpt #: 45 total cpu time spent up to now is 24.0 secs Computing kpt #: 46 total cpu time spent up to now is 24.3 secs Computing kpt #: 47 total cpu time spent up to now is 24.6 secs Computing kpt #: 48 total cpu time spent up to now is 24.9 secs Computing kpt #: 49 total cpu time spent up to now is 25.3 secs Computing kpt #: 50 total cpu time spent up to now is 25.6 secs Computing kpt #: 51 total cpu time spent up to now is 25.9 secs Computing kpt #: 52 total cpu time spent up to now is 26.2 secs Computing kpt #: 53 total cpu time spent up to now is 26.5 secs Computing kpt #: 54 total cpu time spent up to now is 26.8 secs Computing kpt #: 55 total cpu time spent up to now is 27.1 secs Computing kpt #: 56 total cpu time spent up to now is 27.4 secs Computing kpt #: 57 total cpu time spent up to now is 27.7 secs Computing kpt #: 58 total cpu time spent up to now is 28.0 secs Computing kpt #: 59 total cpu time spent up to now is 28.3 secs Computing kpt #: 60 total cpu time spent up to now is 28.7 secs Computing kpt #: 61 total cpu time spent up to now is 29.0 secs Computing kpt #: 62 total cpu time spent up to now is 29.3 secs Computing kpt #: 63 total cpu time spent up to now is 29.7 secs Computing kpt #: 64 total cpu time spent up to now is 30.0 secs Computing kpt #: 65 total cpu time spent up to now is 30.4 secs Computing kpt #: 66 total cpu time spent up to now is 30.7 secs Computing kpt #: 67 total cpu time spent up to now is 31.0 secs Computing kpt #: 68 total cpu time spent up to now is 31.4 secs Computing kpt #: 69 total cpu time spent up to now is 31.7 secs Computing kpt #: 70 total cpu time spent up to now is 32.0 secs Computing kpt #: 71 total cpu time spent up to now is 32.3 secs Computing kpt #: 72 total cpu time spent up to now is 32.6 secs Computing kpt #: 73 total cpu time spent up to now is 32.9 secs Computing kpt #: 74 total cpu time spent up to now is 33.2 secs Computing kpt #: 75 total cpu time spent up to now is 33.5 secs Computing kpt #: 76 total cpu time spent up to now is 33.8 secs Computing kpt #: 77 total cpu time spent up to now is 34.1 secs Computing kpt #: 78 total cpu time spent up to now is 34.4 secs Computing kpt #: 79 total cpu time spent up to now is 34.7 secs Computing kpt #: 80 total cpu time spent up to now is 35.0 secs Computing kpt #: 81 total cpu time spent up to now is 35.3 secs Computing kpt #: 82 total cpu time spent up to now is 35.6 secs Computing kpt #: 83 total cpu time spent up to now is 36.0 secs Computing kpt #: 84 total cpu time spent up to now is 36.3 secs Computing kpt #: 85 total cpu time spent up to now is 36.7 secs Computing kpt #: 86 total cpu time spent up to now is 37.1 secs Computing kpt #: 87 total cpu time spent up to now is 37.5 secs Computing kpt #: 88 total cpu time spent up to now is 37.9 secs Computing kpt #: 89 total cpu time spent up to now is 38.4 secs Computing kpt #: 90 total cpu time spent up to now is 38.9 secs Computing kpt #: 91 total cpu time spent up to now is 39.5 secs Computing kpt #: 92 total cpu time spent up to now is 40.1 secs Computing kpt #: 93 total cpu time spent up to now is 40.6 secs Computing kpt #: 94 total cpu time spent up to now is 41.0 secs Computing kpt #: 95 total cpu time spent up to now is 41.4 secs Computing kpt #: 96 total cpu 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secs Computing kpt #: 112 total cpu time spent up to now is 46.8 secs Computing kpt #: 113 total cpu time spent up to now is 47.1 secs Computing kpt #: 114 total cpu time spent up to now is 47.5 secs Computing kpt #: 115 total cpu time spent up to now is 47.8 secs Computing kpt #: 116 total cpu time spent up to now is 48.2 secs Computing kpt #: 117 total cpu time spent up to now is 48.7 secs Computing kpt #: 118 total cpu time spent up to now is 49.5 secs Computing kpt #: 119 total cpu time spent up to now is 50.0 secs Computing kpt #: 120 total cpu time spent up to now is 50.6 secs Computing kpt #: 121 total cpu time spent up to now is 51.1 secs Computing kpt #: 122 total cpu time spent up to now is 51.6 secs Computing kpt #: 123 total cpu time spent up to now is 52.1 secs Computing kpt #: 124 total cpu time spent up to now is 52.6 secs Computing kpt #: 125 total cpu time spent up to now is 53.1 secs Computing kpt #: 126 total cpu time spent up to now is 53.6 secs Computing kpt #: 127 total cpu time spent up to now is 54.1 secs Computing kpt #: 128 total cpu time spent up to now is 54.6 secs Computing kpt #: 129 total cpu time spent up to now is 55.0 secs Computing kpt #: 130 total cpu time spent up to now is 55.5 secs Computing kpt #: 131 total cpu time spent up to now is 56.0 secs Computing kpt #: 132 total cpu time spent up to now is 56.5 secs Computing kpt #: 133 total cpu time spent up to now is 57.0 secs Computing kpt #: 134 total cpu time spent up to now is 57.5 secs Computing kpt #: 135 total cpu time spent up to now is 58.0 secs Computing kpt #: 136 total cpu time spent up to now is 58.5 secs Computing kpt #: 137 total cpu time spent up to now is 59.1 secs Computing kpt #: 138 total cpu time spent up to now is 59.6 secs Computing kpt #: 139 total cpu time spent up to now is 60.1 secs Computing kpt #: 140 total cpu time spent up to now is 60.7 secs Computing kpt #: 141 total cpu time spent up to now is 61.6 secs Computing kpt #: 142 total cpu time spent up to now is 62.2 secs Computing kpt #: 143 total cpu time spent up to now is 62.8 secs Computing kpt #: 144 total cpu time spent up to now is 63.6 secs Computing kpt #: 145 total cpu time spent up to now is 64.3 secs Computing kpt #: 146 total cpu time spent up to now is 64.8 secs Computing kpt #: 147 total cpu time spent up to now is 65.2 secs Computing kpt #: 148 total cpu time spent up to now is 65.6 secs Computing kpt #: 149 total cpu time spent up to now is 66.0 secs Computing kpt #: 150 total cpu time spent up to now is 66.4 secs Computing kpt #: 151 total cpu time spent up to now is 66.8 secs Computing kpt #: 152 total cpu time spent up to now is 67.2 secs Computing kpt #: 153 total cpu time spent up to now is 67.6 secs Computing kpt #: 154 total cpu time spent up to now is 68.0 secs Computing kpt #: 155 total cpu time spent up to now is 68.4 secs Computing kpt #: 156 total cpu time spent up to now is 68.8 secs Computing kpt #: 157 total cpu time spent up to now is 69.1 secs Computing kpt #: 158 total cpu time spent up to now is 69.5 secs Computing kpt #: 159 total cpu time spent up to now is 70.0 secs Computing kpt #: 160 total cpu time spent up to now is 70.4 secs Computing kpt #: 161 total cpu time spent up to now is 70.8 secs Computing kpt #: 162 total cpu time spent up to now is 71.3 secs Computing kpt #: 163 total cpu time spent up to now is 71.6 secs Computing kpt #: 164 total cpu time spent up to now is 72.0 secs Computing kpt #: 165 total cpu time spent up to now is 72.4 secs Computing kpt #: 166 total cpu time spent up to now is 72.8 secs Computing kpt #: 167 total cpu time spent up to now is 73.1 secs Computing kpt #: 168 total cpu time spent up to now is 73.5 secs Computing kpt #: 169 total cpu time spent up to now is 73.8 secs Computing kpt #: 170 total cpu time spent up to now is 74.1 secs Computing kpt #: 171 total cpu time spent up to now is 74.4 secs Computing kpt #: 172 total cpu time spent up to now is 74.7 secs Computing kpt #: 173 total cpu time spent up to now is 75.0 secs Computing kpt #: 174 total cpu time spent up to now is 75.3 secs Computing kpt #: 175 total cpu time spent up to now is 75.6 secs Computing kpt #: 176 total cpu time spent up to now is 75.9 secs Computing kpt #: 177 total cpu time spent up to now is 76.2 secs Computing kpt #: 178 total cpu time spent up to now is 76.5 secs Computing kpt #: 179 total cpu time spent up to now is 76.8 secs Computing kpt #: 180 total cpu time spent up to now is 77.1 secs Computing kpt #: 181 total cpu time spent up to now is 77.4 secs Computing kpt #: 182 total cpu time spent up to now is 77.7 secs Computing kpt #: 183 total cpu time spent up to now is 78.0 secs Computing kpt #: 184 total cpu time spent up to now is 78.3 secs Computing kpt #: 185 total cpu time spent up to now is 78.6 secs Computing kpt #: 186 total cpu time spent up to now is 78.9 secs Computing kpt #: 187 total cpu time spent up to now is 79.2 secs Computing kpt #: 188 total cpu time spent up to now is 79.5 secs Computing kpt #: 189 total cpu time spent up to now is 79.9 secs Computing kpt #: 190 total cpu time spent up to now is 80.3 secs Computing kpt #: 191 total cpu time spent up to now is 80.8 secs Computing kpt #: 192 total cpu time spent up to now is 81.3 secs Computing kpt #: 193 total cpu time spent up to now is 81.7 secs Computing kpt #: 194 total cpu time spent up to now is 82.1 secs Computing kpt #: 195 total cpu time spent up to now is 82.5 secs Computing kpt #: 196 total cpu time spent up to now is 82.9 secs Computing kpt #: 197 total cpu time spent up to now is 83.3 secs Computing kpt #: 198 total cpu time spent up to now is 83.7 secs Computing kpt #: 199 total cpu time spent up to now is 84.1 secs Computing kpt #: 200 total cpu time spent up to now is 84.4 secs Computing kpt #: 201 total cpu time spent up to now is 84.8 secs Computing kpt #: 202 total cpu time spent up to now is 85.1 secs Computing kpt #: 203 total cpu time spent up to now is 85.5 secs Computing kpt #: 204 total cpu time spent up to now is 85.9 secs Computing kpt #: 205 total cpu time spent up to now is 86.2 secs Computing kpt #: 206 total cpu time spent up to now is 86.6 secs Computing kpt #: 207 total cpu time spent up to now is 87.0 secs Computing kpt #: 208 total cpu time spent up to now is 87.4 secs Computing kpt #: 209 total cpu time spent up to now is 87.8 secs Computing kpt #: 210 total cpu time spent up to now is 88.1 secs Computing kpt #: 211 total cpu time spent up to now is 88.4 secs Computing kpt #: 212 total cpu time spent up to now is 88.7 secs Computing kpt #: 213 total cpu time spent up to now is 89.1 secs Computing kpt #: 214 total cpu time spent up to now is 89.4 secs Computing kpt #: 215 total cpu time spent up to now is 89.7 secs Computing kpt #: 216 total cpu time spent up to now is 90.0 secs Computing kpt #: 217 total cpu time spent up to now is 90.4 secs Computing kpt #: 218 total cpu time spent up to now is 90.7 secs Computing kpt #: 219 total cpu time spent up to now is 91.0 secs Computing kpt #: 220 total cpu time spent up to now is 91.3 secs Computing kpt #: 221 total cpu time spent up to now is 91.6 secs Computing kpt #: 222 total cpu time spent up to now is 91.9 secs Computing kpt #: 223 total cpu time spent up to now is 92.2 secs Computing kpt #: 224 total cpu time spent up to now is 92.4 secs Computing kpt #: 225 total cpu time spent up to now is 92.7 secs Computing kpt #: 226 total cpu time spent up to now is 93.0 secs Computing kpt #: 227 total cpu time spent up to now is 93.4 secs Computing kpt #: 228 total cpu time spent up to now is 93.7 secs Computing kpt #: 229 total cpu time spent up to now is 94.0 secs Computing kpt #: 230 total cpu time spent up to now is 94.3 secs Computing kpt #: 231 total cpu time spent up to now is 94.7 secs Computing kpt #: 232 total cpu time spent up to now is 95.0 secs Computing kpt #: 233 total cpu time spent up to now is 95.4 secs Computing kpt #: 234 total cpu time spent up to now is 95.8 secs Computing kpt #: 235 total cpu time spent up to now is 96.2 secs Computing kpt #: 236 total cpu time spent up to now is 96.7 secs Computing kpt #: 237 total cpu time spent up to now is 97.1 secs Computing kpt #: 238 total cpu time spent up to now is 97.6 secs Computing kpt #: 239 total cpu time spent up to now is 98.0 secs Computing kpt #: 240 total cpu time spent up to now is 98.6 secs Computing kpt #: 241 total cpu time spent up to now is 99.2 secs Computing kpt #: 242 total cpu time spent up to now is 99.9 secs Computing kpt #: 243 total cpu time spent up to now is 101.4 secs Computing kpt #: 244 total cpu time spent up to now is 102.1 secs Computing kpt #: 245 total cpu time spent up to now is 102.7 secs Computing kpt #: 246 total cpu time spent up to now is 103.4 secs Computing kpt #: 247 total cpu time spent up to now is 104.0 secs Computing kpt #: 248 total cpu time spent up to now is 104.7 secs ethr = 3.85E-08, avg # of iterations = 28.9 total cpu time spent up to now is 104.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3511 PWs) bands (ev): -4.5485 -4.5485 -0.0962 -0.0962 -0.0961 -0.0961 2.7794 2.7794 2.7795 2.7795 3.6565 3.6565 3.6565 3.6565 4.0101 4.0101 4.0274 4.0274 4.4267 4.4267 4.4267 4.4267 5.6239 5.6239 6.0679 6.0679 6.0680 6.0680 6.2497 6.2497 11.1021 11.1021 11.1021 11.1021 k = 0.0096-0.0068 0.0118 ( 3511 PWs) bands (ev): -4.5472 -4.5472 -0.1015 -0.1015 -0.0954 -0.0954 2.7776 2.7776 2.7781 2.7781 3.6561 3.6561 3.6615 3.6615 3.9880 3.9880 4.0514 4.0514 4.4216 4.4216 4.4299 4.4299 5.6183 5.6183 6.0175 6.0175 6.0670 6.0670 6.3162 6.3162 11.1043 11.1043 11.1052 11.1052 k = 0.0192-0.0136 0.0236 ( 3495 PWs) bands (ev): -4.5433 -4.5433 -0.1175 -0.1175 -0.0933 -0.0933 2.7720 2.7720 2.7740 2.7740 3.6548 3.6548 3.6748 3.6748 3.9633 3.9633 4.0823 4.0823 4.4067 4.4067 4.4397 4.4397 5.6014 5.6014 5.9391 5.9391 6.0643 6.0643 6.4424 6.4424 11.1106 11.1106 11.1143 11.1143 k = 0.0288-0.0204 0.0353 ( 3495 PWs) bands (ev): -4.5367 -4.5367 -0.1436 -0.1436 -0.0897 -0.0897 2.7627 2.7627 2.7678 2.7678 3.6518 3.6518 3.6916 3.6916 3.9472 3.9472 4.1125 4.1125 4.3828 4.3828 4.4570 4.4570 5.5737 5.5737 5.8715 5.8715 6.0599 6.0599 6.5889 6.5889 11.1205 11.1205 11.1288 11.1288 k = 0.0385-0.0272 0.0471 ( 3495 PWs) bands (ev): -4.5275 -4.5275 -0.1792 -0.1792 -0.0848 -0.0848 2.7500 2.7500 2.7599 2.7599 3.6463 3.6463 3.7033 3.7033 3.9466 3.9466 4.1409 4.1409 4.3517 4.3517 4.4829 4.4829 5.5376 5.5376 5.8194 5.8194 6.0541 6.0541 6.7481 6.7481 11.1333 11.1333 11.1473 11.1473 k = 0.0481-0.0340 0.0589 ( 3503 PWs) bands (ev): -4.5157 -4.5157 -0.2236 -0.2236 -0.0785 -0.0785 2.7341 2.7341 2.7510 2.7510 3.6368 3.6368 3.7024 3.7024 3.9668 3.9668 4.1670 4.1670 4.3157 4.3157 4.5190 4.5190 5.4976 5.4976 5.7798 5.7798 6.0471 6.0471 6.9170 6.9170 11.1480 11.1480 11.1669 11.1669 k = 0.0577-0.0408 0.0707 ( 3487 PWs) bands (ev): -4.5014 -4.5014 -0.2758 -0.2758 -0.0711 -0.0711 2.7151 2.7151 2.7414 2.7414 3.6216 3.6216 3.6879 3.6879 4.0050 4.0050 4.1910 4.1910 4.2780 4.2780 4.5668 4.5668 5.4584 5.4584 5.7485 5.7485 6.0393 6.0393 7.0942 7.0942 11.1644 11.1644 11.1785 11.1785 k = 0.0673-0.0476 0.0824 ( 3495 PWs) bands (ev): -4.4844 -4.4844 -0.3348 -0.3348 -0.0626 -0.0626 2.6933 2.6933 2.7317 2.7317 3.5991 3.5991 3.6642 3.6642 4.0525 4.0525 4.2139 4.2139 4.2418 4.2418 4.6282 4.6282 5.4229 5.4229 5.7221 5.7221 6.0312 6.0312 7.2783 7.2783 11.1537 11.1537 11.1821 11.1821 k = 0.0769-0.0544 0.0942 ( 3488 PWs) bands (ev): -4.4649 -4.4649 -0.3996 -0.3996 -0.0531 -0.0531 2.6689 2.6689 2.7219 2.7219 3.5681 3.5681 3.6356 3.6356 4.1003 4.1003 4.2099 4.2099 4.2380 4.2380 4.7044 4.7044 5.3923 5.3923 5.6987 5.6987 6.0233 6.0233 7.4684 7.4684 11.0494 11.0494 11.2012 11.2012 k = 0.0865-0.0612 0.1060 ( 3488 PWs) bands (ev): -4.4429 -4.4429 -0.4694 -0.4694 -0.0428 -0.0428 2.6423 2.6423 2.7123 2.7123 3.5283 3.5283 3.6043 3.6043 4.1409 4.1409 4.1842 4.1842 4.2659 4.2659 4.7962 4.7962 5.3669 5.3669 5.6774 5.6774 6.0160 6.0160 7.6636 7.6636 10.8817 10.8817 11.2218 11.2218 k = 0.0962-0.0680 0.1178 ( 3488 PWs) bands (ev): -4.4184 -4.4184 -0.5431 -0.5431 -0.0319 -0.0319 2.6135 2.6135 2.7029 2.7029 3.4805 3.4805 3.5717 3.5717 4.1652 4.1652 4.1709 4.1709 4.2986 4.2986 4.9037 4.9037 5.3462 5.3462 5.6580 5.6580 6.0102 6.0102 7.8631 7.8631 10.6837 10.6837 11.2439 11.2439 k = 0.1058-0.0748 0.1295 ( 3488 PWs) bands (ev): -4.3914 -4.3914 -0.6200 -0.6200 -0.0206 -0.0206 2.5828 2.5828 2.6936 2.6936 3.4265 3.4265 3.5385 3.5385 4.1522 4.1522 4.1915 4.1915 4.3338 4.3338 5.0257 5.0257 5.3297 5.3297 5.6405 5.6405 6.0065 6.0065 8.0658 8.0658 10.4704 10.4704 11.2678 11.2679 k = 0.1154-0.0816 0.1413 ( 3492 PWs) bands (ev): -4.3621 -4.3621 -0.6993 -0.6993 -0.0090 -0.0090 2.5505 2.5505 2.6845 2.6845 3.3686 3.3686 3.5052 3.5052 4.1439 4.1439 4.2058 4.2058 4.3683 4.3683 5.1606 5.1606 5.3170 5.3170 5.6252 5.6252 6.0058 6.0058 8.2703 8.2703 10.2493 10.2493 11.2936 11.2936 k = 0.1250-0.0884 0.1531 ( 3488 PWs) bands (ev): -4.3303 -4.3303 -0.7803 -0.7803 0.0025 0.0025 2.5169 2.5169 2.6756 2.6756 3.3090 3.3090 3.4720 3.4720 4.1386 4.1386 4.2164 4.2164 4.4000 4.4000 5.3063 5.3063 5.3075 5.3075 5.6127 5.6127 6.0090 6.0090 8.4739 8.4739 10.0263 10.0263 11.3213 11.3213 k = 0.1346-0.0952 0.1649 ( 3500 PWs) bands (ev): -4.2962 -4.2962 -0.8626 -0.8626 0.0137 0.0137 2.4823 2.4823 2.6667 2.6667 3.2494 3.2494 3.4391 3.4391 4.1348 4.1348 4.2247 4.2247 4.4278 4.4278 5.3008 5.3008 5.4602 5.4602 5.6032 5.6032 6.0178 6.0178 8.6707 8.6707 9.8092 9.8092 11.3511 11.3511 k = 0.1442-0.1020 0.1766 ( 3496 PWs) bands (ev): -4.2599 -4.2599 -0.9455 -0.9455 0.0244 0.0244 2.4471 2.4471 2.6579 2.6579 3.1915 3.1915 3.4067 3.4067 4.1313 4.1313 4.2316 4.2316 4.4514 4.4514 5.2967 5.2967 5.5974 5.5974 5.6185 5.6185 6.0351 6.0351 8.8432 8.8432 9.6167 9.6167 11.3829 11.3829 k = 0.1538-0.1088 0.1884 ( 3480 PWs) bands (ev): -4.2213 -4.2213 -1.0286 -1.0286 0.0342 0.0342 2.4120 2.4120 2.6491 2.6491 3.1362 3.1362 3.3747 3.3747 4.1270 4.1270 4.2374 4.2374 4.4706 4.4706 5.2948 5.2948 5.5956 5.5956 5.7728 5.7728 6.0688 6.0688 8.9321 8.9321 9.5089 9.5089 11.4168 11.4168 k = 0.1635-0.1156 0.2002 ( 3492 PWs) bands (ev): -4.1807 -4.1807 -1.1115 -1.1115 0.0428 0.0428 2.3775 2.3775 2.6402 2.6402 3.0843 3.0843 3.3434 3.3434 4.1211 4.1211 4.2426 4.2426 4.4856 4.4856 5.2949 5.2949 5.5982 5.5982 5.9010 5.9010 6.1403 6.1403 8.8550 8.8550 9.5685 9.5685 11.4529 11.4529 k = 0.1731-0.1224 0.2120 ( 3492 PWs) bands (ev): -4.1379 -4.1379 -1.1939 -1.1939 0.0500 0.0500 2.3441 2.3441 2.6313 2.6313 3.0362 3.0362 3.3127 3.3127 4.1132 4.1132 4.2473 4.2473 4.4964 4.4964 5.2968 5.2968 5.6054 5.6054 5.9802 5.9802 6.2718 6.2718 8.6719 8.6719 9.7359 9.7359 11.4912 11.4912 k = 0.1827-0.1292 0.2238 ( 3480 PWs) bands (ev): -4.0932 -4.0932 -1.2754 -1.2754 0.0556 0.0556 2.3127 2.3127 2.6223 2.6223 2.9919 2.9919 3.2826 3.2826 4.1029 4.1029 4.2516 4.2516 4.5033 4.5033 5.3005 5.3005 5.6175 5.6175 6.0289 6.0289 6.4444 6.4444 8.4550 8.4550 9.9386 9.9386 11.5317 11.5317 k = 0.1923-0.1360 0.2355 ( 3480 PWs) bands (ev): -4.0467 -4.0467 -1.3559 -1.3559 0.0594 0.0594 2.2839 2.2839 2.6132 2.6132 2.9516 2.9516 3.2532 3.2532 4.0901 4.0901 4.2555 4.2555 4.5066 4.5066 5.3056 5.3056 5.6344 5.6344 6.0690 6.0690 6.6356 6.6356 8.2271 8.2271 10.1534 10.1534 11.5745 11.5745 k = 0.2019-0.1428 0.2473 ( 3480 PWs) bands (ev): -3.9984 -3.9984 -1.4351 -1.4351 0.0611 0.0611 2.2581 2.2581 2.6040 2.6040 2.9151 2.9151 3.2246 3.2246 4.0749 4.0749 4.2592 4.2592 4.5066 4.5066 5.3121 5.3121 5.6561 5.6561 6.1084 6.1084 6.8370 6.8370 7.9958 7.9958 10.3720 10.3720 11.6196 11.6196 k = 0.2115-0.1496 0.2591 ( 3484 PWs) bands (ev): -3.9484 -3.9484 -1.5127 -1.5127 0.0608 0.0608 2.2360 2.2360 2.5946 2.5946 2.8823 2.8823 3.1967 3.1967 4.0575 4.0575 4.2626 4.2626 4.5038 4.5038 5.3200 5.3200 5.6823 5.6823 6.1495 6.1495 7.0454 7.0454 7.7640 7.7640 10.5900 10.5900 11.6669 11.6669 k = 0.2212-0.1564 0.2709 ( 3484 PWs) bands (ev): -3.8969 -3.8969 -1.5887 -1.5887 0.0584 0.0584 2.2178 2.2178 2.5851 2.5851 2.8529 2.8529 3.1695 3.1695 4.0382 4.0382 4.2657 4.2657 4.4985 4.4985 5.3293 5.3293 5.7127 5.7127 6.1933 6.1933 7.2593 7.2593 7.5335 7.5335 10.8035 10.8035 11.7166 11.7166 k = 0.2308-0.1632 0.2826 ( 3476 PWs) bands (ev): -3.8441 -3.8441 -1.6629 -1.6629 0.0541 0.0541 2.2038 2.2038 2.5755 2.5755 2.8266 2.8266 3.1431 3.1431 4.0173 4.0173 4.2687 4.2687 4.4911 4.4911 5.3399 5.3399 5.7467 5.7467 6.2398 6.2398 7.3055 7.3055 7.4780 7.4780 11.0080 11.0080 11.7687 11.7687 k = 0.2404-0.1700 0.2944 ( 3476 PWs) bands (ev): -3.7901 -3.7901 -1.7351 -1.7351 0.0480 0.0480 2.1938 2.1938 2.5657 2.5657 2.8034 2.8034 3.1175 3.1175 3.9951 3.9951 4.2713 4.2713 4.4822 4.4822 5.3520 5.3520 5.7837 5.7837 6.2890 6.2890 7.0809 7.0809 7.7008 7.7008 11.1968 11.1968 11.8231 11.8231 k = 0.2500-0.1768 0.3062 ( 3492 PWs) bands (ev): -3.7350 -3.7350 -1.8053 -1.8053 0.0404 0.0404 2.1879 2.1879 2.5559 2.5559 2.7830 2.7830 3.0926 3.0926 3.9722 3.9722 4.2736 4.2736 4.4720 4.4720 5.3655 5.3655 5.8225 5.8225 6.3408 6.3408 6.8611 6.8611 7.9274 7.9274 11.3599 11.3599 11.8799 11.8799 k = 0.2596-0.1836 0.3180 ( 3480 PWs) bands (ev): -3.6791 -3.6791 -1.8733 -1.8733 0.0317 0.0317 2.1857 2.1857 2.5459 2.5459 2.7651 2.7651 3.0686 3.0686 3.9487 3.9487 4.2756 4.2756 4.4610 4.4610 5.3807 5.3807 5.8612 5.8612 6.3947 6.3947 6.6482 6.6482 8.1574 8.1574 11.4836 11.4836 11.9391 11.9391 k = 0.2692-0.1904 0.3297 ( 3480 PWs) bands (ev): -3.6225 -3.6225 -1.9391 -1.9391 0.0223 0.0223 2.1868 2.1868 2.5359 2.5359 2.7497 2.7497 3.0454 3.0454 3.9249 3.9249 4.2772 4.2772 4.4496 4.4496 5.3976 5.3976 5.8952 5.8952 6.4470 6.4470 6.4505 6.4505 8.3905 8.3905 11.5515 11.5515 12.0007 12.0007 k = 0.2788-0.1972 0.3415 ( 3480 PWs) bands (ev): -3.5656 -3.5656 -2.0025 -2.0025 0.0128 0.0128 2.1908 2.1908 2.5258 2.5258 2.7364 2.7364 3.0231 3.0231 3.9011 3.9011 4.2782 4.2782 4.4380 4.4380 5.4163 5.4163 5.9096 5.9096 6.2726 6.2726 6.5079 6.5079 8.6262 8.6262 11.5517 11.5517 12.0646 12.0646 k = 0.2885-0.2040 0.3533 ( 3476 PWs) bands (ev): -3.5085 -3.5085 -2.0636 -2.0636 0.0035 0.0035 2.1971 2.1971 2.5157 2.5157 2.7250 2.7250 3.0017 3.0017 3.8773 3.8773 4.2788 4.2788 4.4267 4.4267 5.4366 5.4366 5.8600 5.8600 6.1703 6.1703 6.5666 6.5666 8.8644 8.8644 11.4849 11.4849 12.1310 12.1310 k = 0.2981-0.2108 0.3651 ( 3496 PWs) bands (ev): -3.4514 -3.4514 -2.1222 -2.1222 -0.0049 -0.0049 2.2052 2.2052 2.5055 2.5055 2.7153 2.7153 2.9811 2.9811 3.8533 3.8533 4.2786 4.2786 4.4159 4.4159 5.4570 5.4570 5.7266 5.7266 6.1619 6.1619 6.6263 6.6263 9.1047 9.1047 11.3643 11.3643 12.1997 12.1997 k = 0.3077-0.2176 0.3768 ( 3488 PWs) bands (ev): -3.3948 -3.3948 -2.1784 -2.1784 -0.0119 -0.0119 2.2145 2.2145 2.4955 2.4955 2.7070 2.7070 2.9615 2.9615 3.8289 3.8289 4.2777 4.2777 4.4059 4.4059 5.4638 5.4638 5.5769 5.5769 6.1946 6.1946 6.6865 6.6865 9.3467 9.3467 11.2065 11.2065 12.2708 12.2708 k = 0.3173-0.2244 0.3886 ( 3488 PWs) bands (ev): -3.3388 -3.3388 -2.2320 -2.2320 -0.0171 -0.0171 2.2246 2.2246 2.4854 2.4854 2.6997 2.6997 2.9428 2.9428 3.8034 3.8034 4.2758 4.2758 4.3969 4.3969 5.3579 5.3579 5.5390 5.5390 6.2404 6.2404 6.7471 6.7471 9.5900 9.5900 11.0249 11.0249 12.3443 12.3443 k = 0.3269-0.2312 0.4004 ( 3480 PWs) bands (ev): -3.2837 -3.2837 -2.2830 -2.2830 -0.0198 -0.0198 2.2351 2.2351 2.4755 2.4755 2.6932 2.6932 2.9250 2.9250 3.7755 3.7755 4.2731 4.2731 4.3892 4.3892 5.1971 5.1971 5.5648 5.5648 6.2913 6.2913 6.8076 6.8076 9.8343 9.8343 10.8290 10.8290 12.4200 12.4200 k = 0.3365-0.2380 0.4122 ( 3480 PWs) bands (ev): -3.2299 -3.2299 -2.3314 -2.3314 -0.0197 -0.0197 2.2456 2.2456 2.4658 2.4658 2.6869 2.6869 2.9081 2.9081 3.7439 3.7439 4.2694 4.2694 4.3828 4.3828 5.0405 5.0405 5.6001 5.6001 6.3446 6.3446 6.8677 6.8677 10.0791 10.0791 10.6246 10.6246 12.4980 12.4980 k = 0.3462-0.2448 0.4240 ( 3480 PWs) bands (ev): -3.1777 -3.1777 -2.3771 -2.3771 -0.0165 -0.0165 2.2559 2.2559 2.4562 2.4562 2.6806 2.6806 2.8923 2.8923 3.7063 3.7063 4.2648 4.2648 4.3777 4.3777 4.8958 4.8958 5.6408 5.6408 6.3988 6.3988 6.9271 6.9271 10.3237 10.3237 10.4156 10.4156 12.5782 12.5782 k = 0.3558-0.2516 0.4357 ( 3468 PWs) bands (ev): -3.1273 -3.1273 -2.4202 -2.4202 -0.0097 -0.0097 2.2658 2.2658 2.4469 2.4469 2.6738 2.6738 2.8774 2.8774 3.6604 3.6604 4.2596 4.2596 4.3737 4.3737 4.7670 4.7670 5.6865 5.6865 6.4532 6.4532 6.9855 6.9855 10.2045 10.2045 10.5676 10.5676 12.6605 12.6605 k = 0.3654-0.2584 0.4475 ( 3476 PWs) bands (ev): -3.0792 -3.0792 -2.4606 -2.4606 0.0008 0.0008 2.2752 2.2752 2.4379 2.4379 2.6662 2.6662 2.8635 2.8635 3.6040 3.6040 4.2538 4.2538 4.3709 4.3709 4.6570 4.6570 5.7373 5.7373 6.5073 6.5073 7.0425 7.0425 9.9930 9.9930 10.8101 10.8101 12.7448 12.8631 k = 0.3750-0.2652 0.4593 ( 3472 PWs) bands (ev): -3.0334 -3.0334 -2.4983 -2.4983 0.0151 0.0151 2.2840 2.2840 2.4292 2.4292 2.6575 2.6575 2.8505 2.8505 3.5357 3.5357 4.2478 4.2478 4.3689 4.3689 4.5675 4.5675 5.7932 5.7932 6.5607 6.5607 7.0977 7.0977 9.7824 9.7824 11.0501 11.0501 12.8309 12.8841 k = 0.3846-0.2720 0.4711 ( 3488 PWs) bands (ev): -2.9904 -2.9904 -2.5333 -2.5333 0.0333 0.0333 2.2924 2.2924 2.4209 2.4209 2.6472 2.6472 2.8386 2.8386 3.4561 3.4561 4.2417 4.2417 4.3675 4.3675 4.4986 4.4986 5.8545 5.8545 6.6131 6.6131 7.1508 7.1508 9.5737 9.5737 11.2865 11.2865 12.9030 12.9030 k = 0.3942-0.2788 0.4828 ( 3488 PWs) bands (ev): -2.9503 -2.9503 -2.5655 -2.5655 0.0552 0.0552 2.3002 2.3002 2.4130 2.4130 2.6349 2.6349 2.8276 2.8276 3.3675 3.3675 4.2356 4.2356 4.3667 4.3667 4.4483 4.4483 5.9212 5.9212 6.6644 6.6644 7.2014 7.2014 9.3675 9.3675 11.5181 11.5181 12.9201 12.9201 k = 0.4038-0.2856 0.4946 ( 3488 PWs) bands (ev): -2.9134 -2.9134 -2.5949 -2.5949 0.0805 0.0805 2.3074 2.3074 2.4056 2.4056 2.6203 2.6203 2.8176 2.8176 3.2737 3.2737 4.2299 4.2299 4.3663 4.3663 4.4134 4.4134 5.9930 5.9930 6.7146 6.7146 7.2492 7.2492 9.1645 9.1645 11.7432 11.7432 12.9355 12.9355 k = 0.4135-0.2924 0.5064 ( 3484 PWs) bands (ev): -2.8797 -2.8797 -2.6216 -2.6216 0.1088 0.1088 2.3142 2.3142 2.3988 2.3988 2.6027 2.6027 2.8086 2.8086 3.1794 3.1794 4.2244 4.2244 4.3662 4.3662 4.3906 4.3906 6.0697 6.0697 6.7637 6.7637 7.2938 7.2938 8.9652 8.9652 11.9595 11.9595 12.9494 12.9494 k = 0.4231-0.2992 0.5182 ( 3496 PWs) bands (ev): -2.8495 -2.8495 -2.6455 -2.6455 0.1394 0.1394 2.3205 2.3205 2.3926 2.3926 2.5813 2.5813 2.8006 2.8006 3.0888 3.0888 4.2194 4.2194 4.3662 4.3662 4.3766 4.3766 6.1505 6.1505 6.8123 6.8123 7.3349 7.3349 8.7702 8.7702 12.1645 12.1645 12.9620 12.9620 k = 0.4327-0.3060 0.5299 ( 3488 PWs) bands (ev): -2.8228 -2.8228 -2.6666 -2.6666 0.1713 0.1713 2.3262 2.3262 2.3869 2.3869 2.5554 2.5554 2.7935 2.7935 3.0065 3.0065 4.2148 4.2148 4.3664 4.3664 4.3687 4.3687 6.2340 6.2340 6.8613 6.8613 7.3721 7.3721 8.5800 8.5800 12.3551 12.3551 12.9733 12.9733 k = 0.4423-0.3128 0.5417 ( 3488 PWs) bands (ev): -2.7996 -2.7996 -2.6849 -2.6849 0.2035 0.2035 2.3314 2.3314 2.3820 2.3820 2.5245 2.5245 2.7874 2.7874 2.9357 2.9357 4.2109 4.2109 4.3650 4.3650 4.3666 4.3666 6.3181 6.3181 6.9122 6.9122 7.4050 7.4050 8.3951 8.3951 12.5274 12.5274 12.9834 12.9834 k = 0.4519-0.3196 0.5535 ( 3496 PWs) bands (ev): -2.7800 -2.7800 -2.7004 -2.7004 0.2347 0.2347 2.3359 2.3359 2.3777 2.3777 2.4894 2.4894 2.7823 2.7823 2.8788 2.8788 4.2074 4.2074 4.3640 4.3640 4.3668 4.3668 6.3998 6.3998 6.9674 6.9674 7.4335 7.4335 8.2162 8.2162 12.6774 12.6774 12.9922 12.9922 k = 0.4615-0.3264 0.5653 ( 3504 PWs) bands (ev): -2.7640 -2.7640 -2.7131 -2.7131 0.2633 0.2633 2.3396 2.3396 2.3742 2.3742 2.4527 2.4527 2.7781 2.7781 2.8359 2.8359 4.2046 4.2046 4.3643 4.3643 4.3671 4.3671 6.4748 6.4748 7.0304 7.0304 7.4572 7.4572 8.0440 8.0440 12.8012 12.8012 12.9998 12.9998 k = 0.4712-0.3332 0.5770 ( 3492 PWs) bands (ev): -2.7516 -2.7516 -2.7229 -2.7229 0.2878 0.2878 2.3424 2.3424 2.3714 2.3714 2.4183 2.4183 2.7748 2.7748 2.8054 2.8054 4.2024 4.2024 4.3654 4.3654 4.3673 4.3673 6.5381 6.5381 7.1049 7.1049 7.4758 7.4758 7.8797 7.8797 12.8966 12.8966 13.0060 13.0060 k = 0.4808-0.3400 0.5888 ( 3484 PWs) bands (ev): -2.7427 -2.7427 -2.7300 -2.7300 0.3067 0.3067 2.3441 2.3441 2.3694 2.3694 2.3906 2.3906 2.7725 2.7725 2.7855 2.7855 4.2008 4.2008 4.3665 4.3665 4.3674 4.3674 6.5856 6.5856 7.1932 7.1932 7.4893 7.4893 7.7252 7.7252 12.9630 12.9630 13.0107 13.0107 k = 0.4904-0.3468 0.6006 ( 3468 PWs) bands (ev): -2.7374 -2.7374 -2.7342 -2.7342 0.3186 0.3186 2.3442 2.3442 2.3682 2.3682 2.3733 2.3733 2.7711 2.7711 2.7743 2.7743 4.1999 4.1999 4.3673 4.3673 4.3675 4.3675 6.6146 6.6146 7.2927 7.2927 7.4974 7.4974 7.5853 7.5853 13.0018 13.0018 13.0135 13.0135 k = 0.5000-0.3536 0.6124 ( 3468 PWs) bands (ev): -2.7356 -2.7356 -2.7356 -2.7356 0.3227 0.3227 2.3438 2.3438 2.3678 2.3678 2.3678 2.3678 2.7706 2.7706 2.7706 2.7706 4.1995 4.1995 4.3676 4.3676 4.3676 4.3676 6.6243 6.6243 7.3644 7.3644 7.5002 7.5002 7.5002 7.5002 13.0145 13.0145 13.0145 13.0145 k = 0.5000-0.3536 0.6124 ( 3468 PWs) bands (ev): -2.7356 -2.7356 -2.7356 -2.7356 0.3227 0.3227 2.3438 2.3438 2.3678 2.3678 2.3678 2.3678 2.7706 2.7706 2.7706 2.7706 4.1995 4.1995 4.3676 4.3676 4.3676 4.3676 6.6243 6.6243 7.3644 7.3644 7.5002 7.5002 7.5002 7.5002 13.0145 13.0145 13.0145 13.0145 k = 0.4865-0.3440 0.6124 ( 3468 PWs) bands (ev): -2.7366 -2.7366 -2.7350 -2.7350 0.3187 0.3187 2.3443 2.3443 2.3688 2.3688 2.3726 2.3726 2.7713 2.7713 2.7740 2.7740 4.1999 4.1999 4.3670 4.3670 4.3678 4.3678 6.6146 6.6146 7.2931 7.2931 7.5003 7.5003 7.5822 7.5822 13.0047 13.0047 13.0108 13.0108 k = 0.4730-0.3344 0.6124 ( 3484 PWs) bands (ev): -2.7394 -2.7394 -2.7332 -2.7332 0.3067 0.3067 2.3449 2.3449 2.3718 2.3718 2.3875 2.3875 2.7734 2.7734 2.7841 2.7841 4.2008 4.2008 4.3654 4.3654 4.3685 4.3685 6.5840 6.5840 7.1944 7.1944 7.5007 7.5007 7.7139 7.7139 12.9756 12.9756 12.9996 12.9996 k = 0.4595-0.3249 0.6124 ( 3496 PWs) bands (ev): -2.7442 -2.7442 -2.7302 -2.7302 0.2874 0.2874 2.3446 2.3446 2.3769 2.3769 2.4124 2.4124 2.7771 2.7771 2.8012 2.8012 4.2023 4.2023 4.3628 4.3628 4.3697 4.3697 6.5297 6.5297 7.1116 7.1116 7.5021 7.5021 7.8548 7.8548 12.9278 12.9278 12.9801 12.9801 k = 0.4459-0.3153 0.6124 ( 3496 PWs) bands (ev): -2.7508 -2.7508 -2.7260 -2.7260 0.2616 0.2616 2.3434 2.3434 2.3838 2.3838 2.4457 2.4457 2.7827 2.7827 2.8258 2.8258 4.2043 4.2043 4.3592 4.3592 4.3717 4.3717 6.4511 6.4511 7.0498 7.0498 7.5051 7.5051 7.9993 7.9993 12.8621 12.8621 12.9513 12.9513 k = 0.4324-0.3058 0.6124 ( 3496 PWs) bands (ev): -2.7591 -2.7591 -2.7207 -2.7207 0.2301 0.2301 2.3415 2.3415 2.3922 2.3922 2.4854 2.4854 2.7905 2.7905 2.8584 2.8584 4.2067 4.2067 4.3547 4.3547 4.3747 4.3747 6.3523 6.3523 7.0062 7.0062 7.5110 7.5110 8.1454 8.1454 12.7796 12.7796 12.9115 12.9115 k = 0.4189-0.2962 0.6124 ( 3492 PWs) bands (ev): -2.7690 -2.7690 -2.7143 -2.7143 0.1941 0.1941 2.3390 2.3390 2.4014 2.4014 2.5290 2.5290 2.8015 2.8015 2.8995 2.8995 4.2094 4.2094 4.3495 4.3495 4.3790 4.3790 6.2396 6.2396 6.9744 6.9744 7.5208 7.5208 8.2917 8.2917 12.6814 12.6814 12.8587 12.8587 k = 0.4054-0.2867 0.6124 ( 3488 PWs) bands (ev): -2.7805 -2.7805 -2.7068 -2.7068 0.1546 0.1546 2.3360 2.3360 2.4111 2.4111 2.5737 2.5737 2.8165 2.8165 2.9496 2.9496 4.2120 4.2120 4.3439 4.3439 4.3851 4.3851 6.1191 6.1191 6.9481 6.9481 7.5361 7.5361 8.4375 8.4375 12.5688 12.5688 12.7913 12.7913 k = 0.3919-0.2771 0.6124 ( 3482 PWs) bands (ev): -2.7934 -2.7934 -2.6984 -2.6984 0.1126 0.1126 2.3326 2.3326 2.4207 2.4207 2.6167 2.6167 2.8372 2.8372 3.0086 3.0086 4.2141 4.2141 4.3381 4.3381 4.3935 4.3935 5.9954 5.9954 6.9226 6.9226 7.5578 7.5578 8.5822 8.5822 12.4430 12.4430 12.7087 12.7087 k = 0.3784-0.2676 0.6124 ( 3474 PWs) bands (ev): -2.8076 -2.8076 -2.6891 -2.6891 0.0690 0.0690 2.3290 2.3290 2.4298 2.4298 2.6552 2.6552 2.8650 2.8650 3.0762 3.0762 4.2151 4.2151 4.3327 4.3327 4.4048 4.4048 5.8714 5.8714 6.8948 6.8948 7.5868 7.5868 8.7252 8.7252 12.3054 12.3054 12.6112 12.6112 k = 0.3649-0.2580 0.6124 ( 3474 PWs) bands (ev): -2.8229 -2.8229 -2.6790 -2.6790 0.0246 0.0246 2.3250 2.3250 2.4382 2.4382 2.6878 2.6878 2.9008 2.9008 3.1513 3.1513 4.2142 4.2142 4.3286 4.3286 4.4199 4.4199 5.7494 5.7494 6.8631 6.8631 7.6234 7.6234 8.8662 8.8662 12.1573 12.1573 12.5004 12.5004 k = 0.3514-0.2484 0.6124 ( 3480 PWs) bands (ev): -2.8392 -2.8392 -2.6681 -2.6681 -0.0198 -0.0198 2.3209 2.3209 2.4456 2.4456 2.7144 2.7144 2.9440 2.9440 3.2323 3.2323 4.2105 4.2105 4.3268 4.3268 4.4395 4.4395 5.6313 5.6313 6.8266 6.8266 7.6677 7.6677 9.0050 9.0050 12.0000 12.0000 12.3782 12.3782 k = 0.3378-0.2389 0.6124 ( 3472 PWs) bands (ev): -2.8563 -2.8563 -2.6567 -2.6567 -0.0636 -0.0636 2.3164 2.3164 2.4518 2.4518 2.7362 2.7362 2.9931 2.9931 3.3174 3.3174 4.2032 4.2032 4.3283 4.3283 4.4645 4.4645 5.5186 5.5186 6.7851 6.7851 7.7192 7.7192 9.1412 9.1412 11.8347 11.8347 12.2466 12.2466 k = 0.3243-0.2293 0.6124 ( 3468 PWs) bands (ev): -2.8741 -2.8741 -2.6447 -2.6447 -0.1064 -0.1064 2.3118 2.3118 2.4567 2.4567 2.7546 2.7546 3.0459 3.0459 3.4043 3.4043 4.1921 4.1921 4.3340 4.3340 4.4957 4.4957 5.4127 5.4127 6.7386 6.7386 7.7776 7.7776 9.2748 9.2748 11.6625 11.6625 12.1072 12.1072 k = 0.3108-0.2198 0.6124 ( 3470 PWs) bands (ev): -2.8924 -2.8924 -2.6324 -2.6324 -0.1476 -0.1476 2.3070 2.3070 2.4603 2.4603 2.7707 2.7707 3.1006 3.1006 3.4905 3.4905 4.1777 4.1777 4.3445 4.3445 4.5340 4.5340 5.3152 5.3152 6.6876 6.6876 7.8423 7.8423 9.4056 9.4056 11.4846 11.4846 11.9615 11.9615 k = 0.2973-0.2102 0.6124 ( 3474 PWs) bands (ev): -2.9111 -2.9111 -2.6197 -2.6197 -0.1868 -0.1868 2.3020 2.3020 2.4626 2.4626 2.7849 2.7849 3.1556 3.1556 3.5729 3.5729 4.1615 4.1615 4.3604 4.3604 4.5799 4.5799 5.2276 5.2276 6.6326 6.6326 7.9128 7.9128 9.5335 9.5335 11.3018 11.3018 11.8106 11.8106 k = 0.2838-0.2007 0.6124 ( 3480 PWs) bands (ev): -2.9300 -2.9300 -2.6070 -2.6070 -0.2239 -0.2239 2.2968 2.2968 2.4637 2.4637 2.7976 2.7976 3.2095 3.2095 3.6474 3.6474 4.1460 4.1460 4.3826 4.3826 4.6331 4.6331 5.1519 5.1519 6.5738 6.5738 7.9884 7.9884 9.6585 9.6585 11.1151 11.1151 11.6555 11.6555 k = 0.2703-0.1911 0.6124 ( 3480 PWs) bands (ev): -2.9489 -2.9489 -2.5942 -2.5942 -0.2584 -0.2584 2.2913 2.2913 2.4634 2.4634 2.8085 2.8085 3.2609 3.2609 3.7091 3.7091 4.1349 4.1349 4.4124 4.4124 4.6915 4.6915 5.0915 5.0915 6.5120 6.5120 8.0686 8.0686 9.7802 9.7802 10.9252 10.9252 11.4973 11.4973 k = 0.2568-0.1816 0.6124 ( 3476 PWs) bands (ev): -2.9678 -2.9678 -2.5815 -2.5815 -0.2902 -0.2902 2.2857 2.2857 2.4618 2.4618 2.8174 2.8174 3.3086 3.3086 3.7524 3.7524 4.1329 4.1329 4.4512 4.4512 4.7486 4.7486 5.0537 5.0537 6.4476 6.4476 8.1530 8.1530 9.8983 9.8983 10.7329 10.7329 11.3369 11.3369 k = 0.2432-0.1720 0.6124 ( 3478 PWs) bands (ev): -2.9865 -2.9865 -2.5690 -2.5690 -0.3192 -0.3192 2.2798 2.2798 2.4589 2.4589 2.8240 2.8240 3.3519 3.3519 3.7739 3.7739 4.1430 4.1430 4.5005 4.5005 4.7894 4.7894 5.0532 5.0532 6.3811 6.3811 8.2411 8.2411 10.0115 10.0115 10.5395 10.5395 11.1757 11.1757 k = 0.2297-0.1624 0.6124 ( 3486 PWs) bands (ev): -3.0049 -3.0049 -2.5569 -2.5569 -0.3451 -0.3451 2.2737 2.2737 2.4548 2.4548 2.8277 2.8277 3.3897 3.3897 3.7760 3.7760 4.1641 4.1641 4.5602 4.5602 4.8019 4.8019 5.1023 5.1023 6.3131 6.3131 8.3323 8.3323 10.1148 10.1148 10.3488 10.3488 11.0163 11.0163 k = 0.2162-0.1529 0.6124 ( 3486 PWs) bands (ev): -3.0228 -3.0228 -2.5452 -2.5452 -0.3681 -0.3681 2.2673 2.2673 2.4493 2.4493 2.8282 2.8282 3.4217 3.4217 3.7656 3.7656 4.1916 4.1916 4.6271 4.6271 4.7989 4.7989 5.1895 5.1895 6.2442 6.2442 8.4261 8.4261 10.1206 10.1206 10.2441 10.2441 10.8641 10.8641 k = 0.2027-0.1433 0.6124 ( 3490 PWs) bands (ev): -3.0401 -3.0401 -2.5341 -2.5341 -0.3880 -0.3880 2.2606 2.2606 2.4424 2.4424 2.8251 2.8251 3.4474 3.4474 3.7497 3.7497 4.2216 4.2216 4.6853 4.6853 4.8099 4.8099 5.2983 5.2983 6.1752 6.1752 8.5218 8.5218 9.9388 9.9388 10.2996 10.2996 10.7363 10.7363 k = 0.1892-0.1338 0.6124 ( 3490 PWs) bands (ev): -3.0568 -3.0568 -2.5236 -2.5236 -0.4050 -0.4050 2.2535 2.2535 2.4341 2.4341 2.8185 2.8185 3.4669 3.4669 3.7339 3.7339 4.2520 4.2520 4.7051 4.7051 4.8694 4.8694 5.4195 5.4195 6.1075 6.1075 8.6182 8.6182 9.7451 9.7451 10.2954 10.2954 10.6790 10.6790 k = 0.1757-0.1242 0.6124 ( 3486 PWs) bands (ev): -3.0727 -3.0727 -2.5139 -2.5139 -0.4190 -0.4190 2.2459 2.2459 2.4243 2.4243 2.8085 2.8085 3.4805 3.4805 3.7212 3.7212 4.2822 4.2822 4.7003 4.7003 4.9646 4.9646 5.5470 5.5470 6.0435 6.0435 8.7135 8.7135 9.5525 9.5525 10.1962 10.1962 10.7166 10.7166 k = 0.1622-0.1147 0.6124 ( 3478 PWs) bands (ev): -3.0878 -3.0878 -2.5048 -2.5048 -0.4303 -0.4303 2.2377 2.2377 2.4132 2.4132 2.7957 2.7957 3.4889 3.4889 3.7132 3.7132 4.3122 4.3122 4.6905 4.6905 5.0744 5.0744 5.6720 5.6720 5.9906 5.9906 8.8029 8.8029 9.3667 9.3667 10.0500 10.0500 10.8006 10.8006 k = 0.1486-0.1051 0.6124 ( 3492 PWs) bands (ev): -3.1020 -3.1020 -2.4966 -2.4966 -0.4391 -0.4391 2.2288 2.2288 2.4009 2.4009 2.7809 2.7809 3.4936 3.4936 3.7097 3.7097 4.3422 4.3422 4.6810 4.6810 5.1913 5.1913 5.7649 5.7649 5.9787 5.9787 8.8677 8.8677 9.2060 9.2060 9.8881 9.8881 10.9003 10.9003 k = 0.1351-0.0956 0.6124 ( 3488 PWs) bands (ev): -3.1151 -3.1151 -2.4892 -2.4892 -0.4455 -0.4455 2.2190 2.2190 2.3878 2.3878 2.7651 2.7651 3.4959 3.4959 3.7098 3.7098 4.3722 4.3722 4.6734 4.6734 5.3094 5.3094 5.7766 5.7766 6.0594 6.0594 8.8368 8.8368 9.1403 9.1403 9.7214 9.7214 11.0062 11.0062 k = 0.1216-0.0860 0.6124 ( 3484 PWs) bands (ev): -3.1273 -3.1273 -2.4825 -2.4825 -0.4499 -0.4499 2.2082 2.2082 2.3742 2.3742 2.7493 2.7493 3.4970 3.4970 3.7124 3.7124 4.4021 4.4021 4.6683 4.6683 5.4168 5.4168 5.7567 5.7567 6.1932 6.1932 8.6920 8.6920 9.1848 9.1848 9.5563 9.5563 11.1150 11.1150 k = 0.1081-0.0764 0.6124 ( 3472 PWs) bands (ev): -3.1382 -3.1382 -2.4767 -2.4767 -0.4526 -0.4526 2.1964 2.1964 2.3608 2.3608 2.7342 2.7342 3.4978 3.4978 3.7164 3.7164 4.4312 4.4312 4.6663 4.6663 5.4832 5.4832 5.7725 5.7725 6.3417 6.3417 8.5140 8.5140 9.2371 9.2371 9.4155 9.4155 11.2252 11.2252 k = 0.0946-0.0669 0.6124 ( 3482 PWs) bands (ev): -3.1480 -3.1480 -2.4717 -2.4717 -0.4539 -0.4539 2.1837 2.1837 2.3483 2.3483 2.7205 2.7205 3.4985 3.4985 3.7210 3.7210 4.4586 4.4586 4.6679 4.6679 5.4836 5.4836 5.8572 5.8572 6.4950 6.4950 8.3293 8.3293 9.1619 9.1619 9.4086 9.4086 11.3358 11.3358 k = 0.0811-0.0573 0.6124 ( 3482 PWs) bands (ev): -3.1566 -3.1566 -2.4675 -2.4675 -0.4541 -0.4541 2.1705 2.1705 2.3370 2.3370 2.7086 2.7086 3.4994 3.4994 3.7258 3.7258 4.4833 4.4833 4.6740 4.6740 5.4472 5.4472 5.9843 5.9843 6.6489 6.6489 8.1447 8.1447 9.0069 9.0069 9.4819 9.4819 11.4458 11.4458 k = 0.0676-0.0478 0.6124 ( 3488 PWs) bands (ev): -3.1640 -3.1640 -2.4639 -2.4639 -0.4535 -0.4535 2.1574 2.1574 2.3275 2.3275 2.6986 2.6986 3.5004 3.5004 3.7302 3.7302 4.5038 4.5038 4.6849 4.6849 5.4002 5.4002 6.1287 6.1287 6.7998 6.7998 7.9634 7.9634 8.8444 8.8444 9.5607 9.5607 11.5536 11.5536 k = 0.0541-0.0382 0.6124 ( 3488 PWs) bands (ev): -3.1700 -3.1700 -2.4611 -2.4611 -0.4526 -0.4526 2.1452 2.1452 2.3198 2.3198 2.6905 2.6905 3.5014 3.5014 3.7341 3.7341 4.5193 4.5193 4.7004 4.7004 5.3527 5.3527 6.2811 6.2811 6.9421 6.9421 7.7894 7.7894 8.6857 8.6857 9.6337 9.6337 11.6561 11.6561 k = 0.0405-0.0287 0.6124 ( 3482 PWs) bands (ev): -3.1748 -3.1748 -2.4590 -2.4590 -0.4515 -0.4515 2.1347 2.1347 2.3139 2.3139 2.6844 2.6844 3.5023 3.5023 3.7373 3.7373 4.5300 4.5300 4.7183 4.7183 5.3097 5.3097 6.4372 6.4372 7.0635 7.0635 7.6319 7.6319 8.5371 8.5371 9.6958 9.6958 11.7473 11.7473 k = 0.0270-0.0191 0.6124 ( 3490 PWs) bands (ev): -3.1781 -3.1781 -2.4574 -2.4574 -0.4505 -0.4505 2.1265 2.1265 2.3098 2.3098 2.6800 2.6800 3.5030 3.5030 3.7397 3.7397 4.5367 4.5367 4.7356 4.7356 5.2750 5.2750 6.5926 6.5926 7.1318 7.1318 7.5176 7.5176 8.4076 8.4076 9.7436 9.7436 11.8139 11.8139 k = 0.0135-0.0096 0.6124 ( 3490 PWs) bands (ev): -3.1802 -3.1802 -2.4565 -2.4565 -0.4499 -0.4499 2.1214 2.1214 2.3073 2.3073 2.6775 2.6775 3.5035 3.5035 3.7411 3.7411 4.5402 4.5402 4.7482 4.7482 5.2521 5.2521 6.7364 6.7364 7.1026 7.1026 7.4850 7.4850 8.3136 8.3136 9.7737 9.7737 11.8400 11.8400 k = 0.0000 0.0000 0.6124 ( 3484 PWs) bands (ev): -3.1809 -3.1809 -2.4562 -2.4562 -0.4496 -0.4496 2.1196 2.1196 2.3065 2.3065 2.6766 2.6766 3.5036 3.5036 3.7416 3.7416 4.5414 4.5414 4.7528 4.7528 5.2440 5.2440 6.8155 6.8155 7.0501 7.0501 7.4902 7.4902 8.2778 8.2778 9.7840 9.7840 11.8424 11.8424 k = 0.0000 0.0000 0.6124 ( 3484 PWs) bands (ev): -3.1809 -3.1809 -2.4562 -2.4562 -0.4496 -0.4496 2.1196 2.1196 2.3065 2.3065 2.6766 2.6766 3.5036 3.5036 3.7416 3.7416 4.5414 4.5414 4.7528 4.7528 5.2440 5.2440 6.8155 6.8155 7.0501 7.0501 7.4902 7.4902 8.2778 8.2778 9.7840 9.7840 11.8424 11.8424 k = 0.0000 0.0000 0.5958 ( 3492 PWs) bands (ev): -3.1899 -3.1899 -2.4458 -2.4458 -0.4491 -0.4491 2.1208 2.1208 2.3077 2.3077 2.6779 2.6779 3.5038 3.5038 3.7418 3.7418 4.5410 4.5410 4.7522 4.7522 5.2451 5.2451 6.7731 6.7731 7.0654 7.0654 7.5060 7.5060 8.2920 8.2920 9.7705 9.7705 11.7119 11.7119 k = 0.0000 0.0000 0.5793 ( 3492 PWs) bands (ev): -3.2155 -3.2155 -2.4161 -2.4161 -0.4476 -0.4476 2.1244 2.1244 2.3112 2.3112 2.6817 2.6817 3.5044 3.5044 3.7424 3.7424 4.5401 4.5401 4.7503 4.7503 5.2483 5.2483 6.6791 6.6791 7.0763 7.0763 7.5572 7.5572 8.3325 8.3325 9.7309 9.7309 11.5275 11.5275 k = 0.0000 0.0000 0.5627 ( 3496 PWs) bands (ev): -3.2542 -3.2542 -2.3706 -2.3706 -0.4449 -0.4449 2.1302 2.1302 2.3171 2.3171 2.6882 2.6882 3.5054 3.5054 3.7433 3.7433 4.5385 4.5385 4.7471 4.7471 5.2536 5.2536 6.5661 6.5661 7.0553 7.0553 7.6431 7.6431 8.3950 8.3950 9.6680 9.6680 11.3400 11.3400 k = 0.0000 0.0000 0.5462 ( 3496 PWs) bands (ev): -3.3022 -3.3022 -2.3130 -2.3130 -0.4413 -0.4413 2.1383 2.1383 2.3253 2.3253 2.6972 2.6972 3.5069 3.5069 3.7448 3.7448 4.5363 4.5363 4.7427 4.7427 5.2608 5.2608 6.4459 6.4459 7.0057 7.0057 7.7532 7.7532 8.4744 8.4744 9.5852 9.5852 11.1533 11.1533 k = 0.0000 0.0000 0.5296 ( 3504 PWs) bands (ev): -3.3563 -3.3563 -2.2467 -2.2467 -0.4367 -0.4367 2.1484 2.1484 2.3357 2.3357 2.7090 2.7090 3.5089 3.5089 3.7468 3.7468 4.5336 4.5336 4.7372 4.7372 5.2699 5.2699 6.3230 6.3230 6.9373 6.9373 7.8771 7.8771 8.5667 8.5667 9.4869 9.4869 10.9690 10.9690 k = 0.0000 0.0000 0.5131 ( 3484 PWs) bands (ev): -3.4141 -3.4141 -2.1740 -2.1740 -0.4310 -0.4310 2.1603 2.1603 2.3484 2.3484 2.7235 2.7235 3.5115 3.5115 3.7494 3.7494 4.5302 4.5302 4.7305 4.7305 5.2805 5.2805 6.1998 6.1998 6.8571 6.8571 8.0082 8.0082 8.6685 8.6685 9.3772 9.3772 10.7875 10.7875 k = 0.0000 0.0000 0.4965 ( 3484 PWs) bands (ev): -3.4740 -3.4740 -2.0967 -2.0967 -0.4244 -0.4244 2.1739 2.1739 2.3631 2.3631 2.7409 2.7409 3.5147 3.5147 3.7527 3.7527 4.5263 4.5263 4.7227 4.7227 5.2924 5.2924 6.0775 6.0775 6.7692 6.7692 8.1418 8.1418 8.7777 8.7777 9.2605 9.2605 10.6095 10.6095 k = 0.0000 0.0000 0.4800 ( 3482 PWs) bands (ev): -3.5349 -3.5349 -2.0158 -2.0158 -0.4168 -0.4168 2.1890 2.1890 2.3799 2.3799 2.7612 2.7612 3.5187 3.5187 3.7569 3.7569 4.5218 4.5218 4.7140 4.7140 5.3051 5.3051 5.9572 5.9572 6.6762 6.6762 8.2734 8.2734 8.8924 8.8924 9.1423 9.1423 10.4353 10.4353 k = 0.0000 0.0000 0.4634 ( 3487 PWs) bands (ev): -3.5959 -3.5959 -1.9324 -1.9324 -0.4083 -0.4083 2.2054 2.2054 2.3984 2.3984 2.7847 2.7847 3.5236 3.5236 3.7620 3.7620 4.5168 4.5168 4.7044 4.7044 5.3178 5.3178 5.8400 5.8400 6.5798 6.5798 8.3949 8.3949 9.0012 9.0012 9.0420 9.0420 10.2652 10.2652 k = 0.0000 0.0000 0.4469 ( 3483 PWs) bands (ev): -3.6564 -3.6564 -1.8471 -1.8471 -0.3989 -0.3989 2.2229 2.2229 2.4184 2.4184 2.8113 2.8113 3.5295 3.5295 3.7684 3.7684 4.5111 4.5111 4.6941 4.6941 5.3286 5.3286 5.7279 5.7279 6.4810 6.4810 8.4849 8.4849 8.9452 8.9452 9.1392 9.1392 10.1000 10.1000 k = 0.0000 0.0000 0.4303 ( 3485 PWs) bands (ev): -3.7161 -3.7161 -1.7603 -1.7603 -0.3887 -0.3887 2.2413 2.2413 2.4397 2.4397 2.8412 2.8412 3.5365 3.5365 3.7761 3.7761 4.5048 4.5048 4.6833 4.6833 5.3336 5.3336 5.6250 5.6250 6.3805 6.3805 8.4985 8.4985 8.9386 8.9386 9.2635 9.2635 9.9412 9.9412 k = 0.0000 0.0000 0.4138 ( 3497 PWs) bands (ev): -3.7747 -3.7747 -1.6725 -1.6725 -0.3777 -0.3777 2.2605 2.2605 2.4618 2.4618 2.8743 2.8743 3.5448 3.5448 3.7854 3.7854 4.4976 4.4976 4.6722 4.6722 5.3220 5.3220 5.5418 5.5418 6.2791 6.2791 8.4260 8.4260 9.0159 9.0159 9.3845 9.3845 9.7945 9.7945 k = 0.0000 0.0000 0.3972 ( 3493 PWs) bands (ev): -3.8318 -3.8318 -1.5840 -1.5840 -0.3659 -0.3659 2.2804 2.2804 2.4845 2.4845 2.9105 2.9105 3.5546 3.5546 3.7964 3.7964 4.4896 4.4896 4.6611 4.6611 5.2761 5.2761 5.4960 5.4960 6.1774 6.1774 8.3117 8.3117 9.1317 9.1317 9.4705 9.4705 9.6925 9.6925 k = 0.0000 0.0000 0.3807 ( 3487 PWs) bands (ev): -3.8874 -3.8874 -1.4952 -1.4952 -0.3535 -0.3535 2.3009 2.3009 2.5074 2.5074 2.9498 2.9498 3.5659 3.5659 3.8095 3.8095 4.4804 4.4804 4.6504 4.6504 5.1974 5.1974 5.4857 5.4857 6.0761 6.0761 8.1823 8.1823 9.2465 9.2465 9.4341 9.4341 9.7354 9.7354 k = 0.0000 0.0000 0.3641 ( 3483 PWs) bands (ev): -3.9412 -3.9412 -1.4063 -1.4063 -0.3404 -0.3404 2.3219 2.3219 2.5302 2.5302 2.9918 2.9918 3.5790 3.5790 3.8250 3.8250 4.4699 4.4699 4.6405 4.6405 5.1047 5.1047 5.4915 5.4915 5.9763 5.9763 8.0471 8.0471 9.2369 9.2369 9.4543 9.4543 9.8580 9.8580 k = 0.0000 0.0000 0.3476 ( 3479 PWs) bands (ev): -3.9931 -3.9931 -1.3177 -1.3177 -0.3268 -0.3268 2.3434 2.3434 2.5526 2.5526 3.0361 3.0361 3.5939 3.5939 3.8429 3.8429 4.4579 4.4579 4.6318 4.6318 5.0083 5.0083 5.5014 5.5014 5.8800 5.8800 7.9100 7.9100 9.1114 9.1114 9.5819 9.5819 9.9966 9.9966 k = 0.0000 0.0000 0.3310 ( 3477 PWs) bands (ev): -4.0430 -4.0430 -1.2296 -1.2296 -0.3127 -0.3127 2.3652 2.3652 2.5743 2.5743 3.0822 3.0822 3.6108 3.6108 3.8637 3.8637 4.4443 4.4443 4.6247 4.6247 4.9122 4.9122 5.5078 5.5078 5.7912 5.7912 7.7728 7.7728 8.9716 8.9716 9.7231 9.7231 10.1411 10.1411 k = 0.0000 0.0000 0.3145 ( 3467 PWs) bands (ev): -4.0909 -4.0909 -1.1422 -1.1422 -0.2982 -0.2982 2.3875 2.3875 2.5953 2.5953 3.1294 3.1294 3.6296 3.6296 3.8874 3.8874 4.4290 4.4290 4.6195 4.6195 4.8181 4.8181 5.4997 5.4997 5.7199 5.7199 7.6366 7.6366 8.8297 8.8297 9.8665 9.8665 10.2887 10.2887 k = 0.0000 0.0000 0.2979 ( 3467 PWs) bands (ev): -4.1367 -4.1367 -1.0560 -1.0560 -0.2834 -0.2834 2.4101 2.4101 2.6152 2.6152 3.1771 3.1771 3.6503 3.6503 3.9140 3.9140 4.4122 4.4122 4.6162 4.6162 4.7274 4.7274 5.4620 5.4620 5.6810 5.6810 7.5021 7.5021 8.6876 8.6876 10.0097 10.0097 10.4384 10.4384 k = 0.0000 0.0000 0.2814 ( 3483 PWs) bands (ev): -4.1802 -4.1802 -0.9711 -0.9711 -0.2685 -0.2685 2.4331 2.4331 2.6341 2.6341 3.2246 3.2246 3.6728 3.6728 3.9434 3.9434 4.3941 4.3941 4.6092 4.6092 4.6464 4.6464 5.3952 5.3952 5.6741 5.6741 7.3698 7.3698 8.5459 8.5459 10.1516 10.1516 10.5891 10.5891 k = 0.0000 0.0000 0.2648 ( 3485 PWs) bands (ev): -4.2215 -4.2215 -0.8878 -0.8878 -0.2534 -0.2534 2.4563 2.4563 2.6517 2.6517 3.2713 3.2713 3.6965 3.6965 3.9751 3.9751 4.3749 4.3749 4.5479 4.5479 4.6267 4.6267 5.3157 5.3157 5.6835 5.6835 7.2403 7.2403 8.4045 8.4045 10.2910 10.2910 10.7400 10.7400 k = 0.0000 0.0000 0.2483 ( 3485 PWs) bands (ev): -4.2605 -4.2605 -0.8066 -0.8066 -0.2383 -0.2383 2.4799 2.4799 2.6682 2.6682 3.3165 3.3165 3.7211 3.7211 4.0078 4.0078 4.3546 4.3546 4.4702 4.4702 4.6317 4.6317 5.2345 5.2345 5.6996 5.6996 7.1140 7.1140 8.2633 8.2633 10.4270 10.4270 10.8900 10.8900 k = 0.0000 0.0000 0.2317 ( 3485 PWs) bands (ev): -4.2971 -4.2971 -0.7277 -0.7277 -0.2234 -0.2234 2.5037 2.5037 2.6834 2.6834 3.3600 3.3600 3.7456 3.7456 4.0401 4.0401 4.3306 4.3306 4.4002 4.4002 4.6408 4.6408 5.1575 5.1575 5.7181 5.7181 6.9913 6.9913 8.1221 8.1221 10.5585 10.5585 11.0377 11.0377 k = 0.0000 0.0000 0.2152 ( 3483 PWs) bands (ev): -4.3314 -4.3314 -0.6514 -0.6514 -0.2087 -0.2087 2.5278 2.5278 2.6974 2.6974 3.4015 3.4015 3.7691 3.7691 4.0696 4.0696 4.2906 4.2906 4.3532 4.3532 4.6511 4.6511 5.0901 5.0901 5.7375 5.7375 6.8728 6.8728 7.9808 7.9808 10.6840 10.6840 11.1810 11.1810 k = 0.0000 0.0000 0.1986 ( 3477 PWs) bands (ev): -4.3632 -4.3632 -0.5783 -0.5783 -0.1944 -0.1944 2.5521 2.5521 2.7101 2.7101 3.4409 3.4409 3.7902 3.7902 4.0929 4.0929 4.2334 4.2334 4.3332 4.3332 4.6580 4.6580 5.0396 5.0396 5.7565 5.7565 6.7588 6.7588 7.8391 7.8391 10.8014 10.8014 11.3158 11.3158 k = 0.0000 0.0000 0.1821 ( 3475 PWs) bands (ev): -4.3926 -4.3926 -0.5087 -0.5087 -0.1805 -0.1805 2.5766 2.5766 2.7217 2.7217 3.4780 3.4780 3.8075 3.8075 4.1026 4.1026 4.1816 4.1816 4.3255 4.3255 4.6542 4.6542 5.0155 5.0155 5.7746 5.7746 6.6502 6.6502 7.6970 7.6970 10.9080 10.9080 11.4194 11.4194 k = 0.0000 0.0000 0.1655 ( 3477 PWs) bands (ev): -4.4195 -4.4195 -0.4430 -0.4430 -0.1674 -0.1674 2.6013 2.6013 2.7320 2.7320 3.5128 3.5128 3.8194 3.8194 4.0789 4.0789 4.1608 4.1608 4.3245 4.3245 4.6342 4.6342 5.0244 5.0244 5.7912 5.7912 6.5475 6.5475 7.5545 7.5545 10.9998 10.9998 11.3798 11.3798 k = 0.0000 0.0000 0.1490 ( 3477 PWs) bands (ev): -4.4439 -4.4439 -0.3816 -0.3816 -0.1549 -0.1549 2.6260 2.6260 2.7413 2.7413 3.5451 3.5451 3.8242 3.8242 4.0326 4.0326 4.1635 4.1635 4.3281 4.3281 4.6010 4.6010 5.0642 5.0642 5.8058 5.8058 6.4519 6.4519 7.4116 7.4116 11.0714 11.0714 11.3339 11.3339 k = 0.0000 0.0000 0.1324 ( 3479 PWs) bands (ev): -4.4657 -4.4657 -0.3251 -0.3251 -0.1434 -0.1434 2.6505 2.6505 2.7494 2.7494 3.5744 3.5744 3.8209 3.8209 3.9874 3.9874 4.1691 4.1691 4.3348 4.3348 4.5623 4.5623 5.1269 5.1269 5.8181 5.8181 6.3645 6.3645 7.2685 7.2685 11.1183 11.1183 11.2903 11.2903 k = 0.0000 0.0000 0.1159 ( 3487 PWs) bands (ev): -4.4851 -4.4851 -0.2738 -0.2738 -0.1329 -0.1329 2.6745 2.6745 2.7566 2.7566 3.6000 3.6000 3.8079 3.8079 3.9515 3.9515 4.1719 4.1719 4.3440 4.3440 4.5248 4.5248 5.2052 5.2052 5.8278 5.8278 6.2868 6.2868 7.1255 7.1255 11.1403 11.1403 11.2500 11.2500 k = 0.0000 0.0000 0.0993 ( 3491 PWs) bands (ev): -4.5019 -4.5019 -0.2282 -0.2282 -0.1235 -0.1235 2.6977 2.6977 2.7627 2.7627 3.6211 3.6211 3.7851 3.7851 3.9296 3.9296 4.1686 4.1686 4.3559 4.3559 4.4926 4.4926 5.2931 5.2931 5.8352 5.8352 6.2203 6.2203 6.9828 6.9828 11.1441 11.1441 11.2135 11.2135 k = 0.0000 0.0000 0.0828 ( 3495 PWs) bands (ev): -4.5161 -4.5161 -0.1888 -0.1888 -0.1154 -0.1154 2.7194 2.7194 2.7678 2.7678 3.6368 3.6368 3.7557 3.7557 3.9221 3.9221 4.1571 4.1571 4.3704 4.3704 4.4677 4.4677 5.3851 5.3851 5.8422 5.8422 6.1665 6.1665 6.8411 6.8411 11.1379 11.1379 11.1813 11.1813 k = 0.0000 0.0000 0.0662 ( 3499 PWs) bands (ev): -4.5278 -4.5278 -0.1560 -0.1560 -0.1086 -0.1086 2.7391 2.7391 2.7720 2.7720 3.6472 3.6472 3.7248 3.7248 3.9269 3.9269 4.1375 4.1375 4.3864 4.3864 4.4501 4.4501 5.4737 5.4737 5.8544 5.8544 6.1260 6.1260 6.7011 6.7011 11.1279 11.1279 11.1539 11.1539 k = 0.0000 0.0000 0.0497 ( 3495 PWs) bands (ev): -4.5369 -4.5369 -0.1300 -0.1300 -0.1032 -0.1032 2.7558 2.7558 2.7753 2.7753 3.6529 3.6529 3.6970 3.6970 3.9411 3.9411 4.1116 4.1116 4.4020 4.4020 4.4386 4.4386 5.5477 5.5477 5.8825 5.8825 6.0979 6.0979 6.5641 6.5641 11.1177 11.1177 11.1317 11.1317 k = 0.0000 0.0000 0.0331 ( 3503 PWs) bands (ev): -4.5433 -4.5433 -0.1113 -0.1113 -0.0993 -0.0993 2.7686 2.7686 2.7776 2.7776 3.6555 3.6555 3.6752 3.6752 3.9623 3.9623 4.0820 4.0820 4.4150 4.4150 4.4316 4.4316 5.5957 5.5957 5.9379 5.9379 6.0803 6.0803 6.4327 6.4327 11.1093 11.1093 11.1154 11.1154 k = 0.0000 0.0000 0.0166 ( 3511 PWs) bands (ev): -4.5472 -4.5472 -0.1000 -0.1000 -0.0969 -0.0969 2.7767 2.7767 2.7790 2.7790 3.6563 3.6563 3.6613 3.6613 3.9880 3.9880 4.0512 4.0512 4.4237 4.4237 4.4279 4.4279 5.6180 5.6180 6.0156 6.0156 6.0709 6.0709 6.3143 6.3143 11.1040 11.1040 11.1055 11.1055 k = 0.0000 0.0000 0.0000 ( 3511 PWs) bands (ev): -4.5485 -4.5485 -0.0962 -0.0962 -0.0961 -0.0961 2.7794 2.7794 2.7795 2.7795 3.6565 3.6565 3.6565 3.6565 4.0101 4.0101 4.0274 4.0274 4.4267 4.4267 4.4267 4.4267 5.6239 5.6239 6.0679 6.0679 6.0680 6.0680 6.2497 6.2497 11.1021 11.1021 11.1021 11.1021 k = 0.0000 0.0000 0.0000 ( 3511 PWs) bands (ev): -4.5485 -4.5485 -0.0962 -0.0962 -0.0961 -0.0961 2.7794 2.7794 2.7795 2.7795 3.6565 3.6565 3.6565 3.6565 4.0101 4.0101 4.0274 4.0274 4.4267 4.4267 4.4267 4.4267 5.6239 5.6239 6.0679 6.0679 6.0680 6.0680 6.2497 6.2497 11.1021 11.1021 11.1021 11.1021 k = 0.0056 0.0079 0.0136 ( 3511 PWs) bands (ev): -4.5472 -4.5472 -0.0985 -0.0985 -0.0985 -0.0985 2.7765 2.7765 2.7792 2.7792 3.6564 3.6564 3.6613 3.6613 3.9878 3.9878 4.0515 4.0515 4.4252 4.4252 4.4263 4.4263 5.6177 5.6177 6.0144 6.0144 6.0721 6.0721 6.3147 6.3147 11.1039 11.1039 11.1056 11.1056 k = 0.0111 0.0157 0.0272 ( 3499 PWs) bands (ev): -4.5433 -4.5433 -0.1055 -0.1055 -0.1054 -0.1054 2.7677 2.7677 2.7783 2.7783 3.6561 3.6561 3.6752 3.6752 3.9615 3.9615 4.0825 4.0825 4.4207 4.4207 4.4259 4.4259 5.5928 5.5928 5.9380 5.9380 6.0844 6.0844 6.4318 6.4318 11.1090 11.1090 11.1161 11.1161 k = 0.0167 0.0236 0.0408 ( 3499 PWs) bands (ev): -4.5367 -4.5367 -0.1171 -0.1171 -0.1168 -0.1168 2.7540 2.7540 2.7768 2.7768 3.6550 3.6550 3.6974 3.6974 3.9389 3.9389 4.1120 4.1120 4.4139 4.4139 4.4270 4.4270 5.5351 5.5351 5.8933 5.8933 6.1046 6.1046 6.5599 6.5599 11.1168 11.1168 11.1335 11.1335 k = 0.0222 0.0314 0.0544 ( 3499 PWs) bands (ev): -4.5275 -4.5275 -0.1333 -0.1333 -0.1328 -0.1328 2.7361 2.7361 2.7746 2.7746 3.6527 3.6527 3.7264 3.7264 3.9215 3.9215 4.1369 4.1369 4.4054 4.4054 4.4325 4.4325 5.4438 5.4438 5.8882 5.8882 6.1323 6.1323 6.6914 6.6914 11.1257 11.1257 11.1577 11.1577 k = 0.0278 0.0393 0.0680 ( 3499 PWs) bands (ev): -4.5157 -4.5157 -0.1538 -0.1538 -0.1532 -0.1532 2.7152 2.7152 2.7718 2.7718 3.6483 3.6483 3.7604 3.7604 3.9101 3.9101 4.1543 4.1543 4.3965 4.3965 4.4457 4.4457 5.3322 5.3322 5.9108 5.9108 6.1669 6.1669 6.8239 6.8239 11.1335 11.1335 11.1886 11.1886 k = 0.0333 0.0471 0.0816 ( 3493 PWs) bands (ev): -4.5012 -4.5012 -0.1786 -0.1786 -0.1777 -0.1777 2.6922 2.6922 2.7682 2.7682 3.6416 3.6416 3.7973 3.7973 3.9055 3.9055 4.1622 4.1622 4.3886 4.3886 4.4687 4.4687 5.2117 5.2117 5.9504 5.9504 6.2080 6.2080 6.9561 6.9561 11.1368 11.1368 11.2259 11.2259 k = 0.0389 0.0550 0.0953 ( 3487 PWs) bands (ev): -4.4842 -4.4842 -0.2075 -0.2075 -0.2064 -0.2064 2.6680 2.6680 2.7639 2.7639 3.6325 3.6325 3.8346 3.8346 3.9079 3.9079 4.1606 4.1606 4.3840 4.3840 4.5016 4.5016 5.0882 5.0882 6.0012 6.0012 6.2548 6.2548 7.0874 7.0874 11.1316 11.1316 11.2692 11.2692 k = 0.0444 0.0629 0.1089 ( 3487 PWs) bands (ev): -4.4645 -4.4645 -0.2403 -0.2403 -0.2390 -0.2390 2.6432 2.6432 2.7587 2.7587 3.6213 3.6213 3.8696 3.8696 3.9167 3.9167 4.1514 4.1514 4.3849 4.3849 4.5420 4.5420 4.9658 4.9658 6.0600 6.0600 6.3068 6.3068 7.2173 7.2173 11.1138 11.1138 11.3176 11.3176 k = 0.0500 0.0707 0.1225 ( 3496 PWs) bands (ev): -4.4423 -4.4423 -0.2768 -0.2768 -0.2753 -0.2753 2.6186 2.6186 2.7526 2.7526 3.6089 3.6089 3.8992 3.8992 3.9314 3.9314 4.1366 4.1366 4.3942 4.3942 4.5844 4.5844 4.8497 4.8497 6.1250 6.1250 6.3634 6.3634 7.3452 7.3452 11.0811 11.0811 11.3696 11.3696 k = 0.0556 0.0786 0.1361 ( 3487 PWs) bands (ev): -4.4175 -4.4175 -0.3167 -0.3167 -0.3150 -0.3150 2.5944 2.5944 2.7455 2.7455 3.5959 3.5959 3.9210 3.9210 3.9508 3.9508 4.1178 4.1178 4.4144 4.4144 4.6084 4.6084 4.7605 4.7605 6.1950 6.1950 6.4241 6.4241 7.4711 7.4711 11.0339 11.0339 11.4219 11.4219 k = 0.0611 0.0864 0.1497 ( 3481 PWs) bands (ev): -4.3901 -4.3901 -0.3598 -0.3598 -0.3580 -0.3580 2.5711 2.5711 2.7374 2.7374 3.5829 3.5829 3.9334 3.9334 3.9735 3.9735 4.0957 4.0957 4.4468 4.4468 4.5566 4.5566 4.7564 4.7564 6.2689 6.2689 6.4884 6.4884 7.5946 7.5946 10.9740 10.9740 11.4668 11.4672 k = 0.0667 0.0943 0.1633 ( 3481 PWs) bands (ev): -4.3602 -4.3602 -0.4059 -0.4059 -0.4040 -0.4040 2.5487 2.5487 2.7283 2.7283 3.5706 3.5706 3.9367 3.9367 3.9958 3.9958 4.0717 4.0717 4.4629 4.4629 4.4911 4.4911 4.8059 4.8059 6.3461 6.3461 6.5560 6.5560 7.7156 7.7156 10.9040 10.9040 11.4517 11.4517 k = 0.0722 0.1021 0.1769 ( 3481 PWs) bands (ev): -4.3278 -4.3278 -0.4547 -0.4547 -0.4528 -0.4528 2.5274 2.5274 2.7181 2.7181 3.5593 3.5593 3.9325 3.9325 3.9995 3.9995 4.0592 4.0592 4.3726 4.3726 4.5457 4.5457 4.8686 4.8686 6.4261 6.4261 6.6264 6.6264 7.8340 7.8340 10.8259 10.8259 11.4103 11.4103 k = 0.0778 0.1100 0.1905 ( 3481 PWs) bands (ev): -4.2928 -4.2928 -0.5059 -0.5059 -0.5040 -0.5040 2.5073 2.5073 2.7068 2.7068 3.5493 3.5493 3.9226 3.9226 3.9597 3.9597 4.0753 4.0753 4.3012 4.3012 4.6087 4.6087 4.9366 4.9366 6.5083 6.5083 6.6993 6.6993 7.9499 7.9499 10.7417 10.7417 11.3498 11.3498 k = 0.0833 0.1179 0.2041 ( 3490 PWs) bands (ev): -4.2554 -4.2554 -0.5594 -0.5594 -0.5575 -0.5575 2.4885 2.4885 2.6945 2.6945 3.5407 3.5407 3.8923 3.8923 3.9089 3.9089 4.0945 4.0945 4.2602 4.2602 4.6784 4.6784 5.0081 5.0081 6.5924 6.5924 6.7745 6.7745 8.0631 8.0631 10.6525 10.6525 11.2755 11.2755 k = 0.0889 0.1257 0.2177 ( 3490 PWs) bands (ev): -4.2156 -4.2156 -0.6147 -0.6147 -0.6130 -0.6130 2.4709 2.4709 2.6812 2.6812 3.5336 3.5336 3.8071 3.8071 3.8928 3.8928 4.1015 4.1015 4.2558 4.2558 4.7532 4.7532 5.0821 5.0821 6.6782 6.6782 6.8518 6.8518 8.1739 8.1739 10.5595 10.5595 11.1860 11.1861 k = 0.0944 0.1336 0.2313 ( 3490 PWs) bands (ev): -4.1733 -4.1733 -0.6718 -0.6718 -0.6701 -0.6701 2.4545 2.4545 2.6670 2.6670 3.5280 3.5280 3.7116 3.7116 3.8753 3.8753 4.0964 4.0964 4.2811 4.2811 4.8320 4.8320 5.1584 5.1584 6.7653 6.7653 6.9309 6.9309 8.2824 8.2824 10.4635 10.4635 11.0702 11.0702 k = 0.1000 0.1414 0.2449 ( 3472 PWs) bands (ev): -4.1286 -4.1286 -0.7303 -0.7303 -0.7288 -0.7288 2.4392 2.4392 2.6520 2.6520 3.5229 3.5229 3.6119 3.6119 3.8572 3.8572 4.0872 4.0872 4.3228 4.3228 4.9142 4.9142 5.2365 5.2365 6.8536 6.8536 7.0118 7.0118 8.3887 8.3887 10.3650 10.3650 10.9503 10.9504 k = 0.1056 0.1493 0.2586 ( 3475 PWs) bands (ev): -4.0816 -4.0816 -0.7900 -0.7900 -0.7887 -0.7887 2.4251 2.4251 2.6362 2.6362 3.4967 3.4967 3.5331 3.5331 3.8391 3.8391 4.0782 4.0782 4.3732 4.3732 4.9990 4.9990 5.3163 5.3163 6.9429 6.9429 7.0943 7.0943 8.4930 8.4930 10.2645 10.2645 10.8279 10.8279 k = 0.1111 0.1571 0.2722 ( 3475 PWs) bands (ev): -4.0322 -4.0322 -0.8507 -0.8507 -0.8495 -0.8495 2.4120 2.4120 2.6199 2.6199 3.4007 3.4007 3.5255 3.5255 3.8214 3.8214 4.0706 4.0706 4.4295 4.4295 5.0860 5.0860 5.3975 5.3975 7.0332 7.0332 7.1784 7.1784 8.5957 8.5957 10.1625 10.1625 10.7039 10.7039 k = 0.1167 0.1650 0.2858 ( 3463 PWs) bands (ev): -3.9805 -3.9805 -0.9122 -0.9122 -0.9112 -0.9112 2.3999 2.3999 2.6032 2.6032 3.2997 3.2997 3.5255 3.5255 3.8043 3.8043 4.0646 4.0646 4.4903 4.4903 5.1749 5.1749 5.4801 5.4801 7.1244 7.1244 7.2638 7.2638 8.6969 8.6969 10.0593 10.0593 10.5787 10.5787 k = 0.1222 0.1728 0.2994 ( 3484 PWs) bands (ev): -3.9266 -3.9266 -0.9743 -0.9743 -0.9735 -0.9735 2.3887 2.3887 2.5862 2.5862 3.1998 3.1998 3.5274 3.5274 3.7880 3.7880 4.0599 4.0599 4.5550 4.5550 5.2655 5.2655 5.5639 5.5639 7.2165 7.2165 7.3506 7.3506 8.7969 8.7969 9.9553 9.9553 10.4529 10.4529 k = 0.1278 0.1807 0.3130 ( 3484 PWs) bands (ev): -3.8706 -3.8706 -1.0368 -1.0368 -1.0361 -1.0361 2.3784 2.3784 2.5691 2.5691 3.1021 3.1021 3.5305 3.5305 3.7726 3.7726 4.0566 4.0566 4.6233 4.6233 5.3575 5.3575 5.6487 5.6487 7.3093 7.3093 7.4388 7.4388 8.8960 8.8960 9.8506 9.8506 10.3266 10.3266 k = 0.1333 0.1886 0.3266 ( 3466 PWs) bands (ev): -3.8123 -3.8123 -1.0995 -1.0995 -1.0990 -1.0990 2.3690 2.3690 2.5519 2.5519 3.0069 3.0069 3.5347 3.5347 3.7584 3.7584 4.0543 4.0543 4.6950 4.6950 5.4507 5.4507 5.7344 5.7344 7.4030 7.4030 7.5281 7.5281 8.9943 8.9943 9.7457 9.7457 10.2002 10.2002 k = 0.1389 0.1964 0.3402 ( 3472 PWs) bands (ev): -3.7520 -3.7520 -1.1623 -1.1623 -1.1618 -1.1618 2.3603 2.3603 2.5348 2.5348 2.9146 2.9146 3.5398 3.5398 3.7451 3.7451 4.0530 4.0530 4.7699 4.7699 5.5450 5.5450 5.8209 5.8209 7.4974 7.4974 7.6187 7.6187 9.0920 9.0920 9.6408 9.6408 10.0737 10.0737 k = 0.1444 0.2043 0.3538 ( 3478 PWs) bands (ev): -3.6897 -3.6897 -1.2249 -1.2249 -1.2246 -1.2246 2.3523 2.3523 2.5179 2.5179 2.8253 2.8253 3.5455 3.5455 3.7330 3.7330 4.0525 4.0525 4.8480 4.8480 5.6403 5.6403 5.9080 5.9080 7.5925 7.5925 7.7104 7.7104 9.1889 9.1889 9.5364 9.5364 9.9474 9.9474 k = 0.1500 0.2121 0.3674 ( 3490 PWs) bands (ev): -3.6253 -3.6253 -1.2873 -1.2873 -1.2870 -1.2870 2.3450 2.3450 2.5013 2.5013 2.7393 2.7393 3.5518 3.5518 3.7220 3.7220 4.0527 4.0527 4.9292 4.9292 5.7364 5.7364 5.9956 5.9956 7.6882 7.6882 7.8032 7.8032 9.2832 9.2832 9.4344 9.4344 9.8213 9.8213 k = 0.1556 0.2200 0.3810 ( 3490 PWs) bands (ev): -3.5591 -3.5591 -1.3493 -1.3493 -1.3491 -1.3491 2.3385 2.3385 2.4850 2.4850 2.6569 2.6569 3.5585 3.5585 3.7121 3.7121 4.0535 4.0535 5.0134 5.0134 5.8332 5.8332 6.0835 6.0835 7.7845 7.7845 7.8968 7.8968 9.3147 9.3147 9.3950 9.3950 9.6955 9.6955 k = 0.1611 0.2278 0.3946 ( 3484 PWs) bands (ev): -3.4911 -3.4911 -1.4107 -1.4107 -1.4105 -1.4105 2.3325 2.3325 2.4690 2.4690 2.5782 2.5782 3.5654 3.5654 3.7031 3.7031 4.0548 4.0548 5.1006 5.1006 5.9307 5.9307 6.1716 6.1716 7.8812 7.8812 7.9913 7.9913 9.2193 9.2193 9.4810 9.4810 9.5703 9.5703 k = 0.1667 0.2357 0.4082 ( 3484 PWs) bands (ev): -3.4213 -3.4213 -1.4714 -1.4714 -1.4713 -1.4713 2.3272 2.3272 2.4526 2.4526 2.5041 2.5041 3.5724 3.5724 3.6952 3.6952 4.0564 4.0564 5.1907 5.1907 6.0286 6.0286 6.2595 6.2595 7.9779 7.9779 8.0865 8.0865 9.1189 9.1189 9.4456 9.4456 9.5652 9.5652 k = 0.1722 0.2436 0.4219 ( 3484 PWs) bands (ev): -3.3499 -3.3499 -1.5314 -1.5314 -1.5313 -1.5313 2.3226 2.3226 2.4229 2.4229 2.4478 2.4478 3.5794 3.5794 3.6882 3.6882 4.0583 4.0583 5.2837 5.2837 6.1268 6.1268 6.3470 6.3470 8.0741 8.0741 8.1820 8.1820 9.0202 9.0202 9.3217 9.3217 9.6184 9.6184 k = 0.1778 0.2514 0.4355 ( 3496 PWs) bands (ev): -3.2769 -3.2769 -1.5905 -1.5905 -1.5904 -1.5904 2.3185 2.3185 2.3604 2.3604 2.4290 2.4290 3.5864 3.5864 3.6821 3.6821 4.0604 4.0604 5.3794 5.3794 6.2251 6.2251 6.4336 6.4336 8.1687 8.1687 8.2778 8.2778 8.9249 8.9249 9.1987 9.1987 9.5975 9.5975 k = 0.1833 0.2593 0.4491 ( 3490 PWs) bands (ev): -3.2025 -3.2025 -1.6487 -1.6487 -1.6485 -1.6485 2.2977 2.2977 2.3150 2.3150 2.4152 2.4152 3.5932 3.5932 3.6767 3.6767 4.0627 4.0627 5.4779 5.4779 6.3232 6.3232 6.5188 6.5188 8.2595 8.2595 8.3733 8.3733 8.8357 8.8357 9.0768 9.0768 9.5287 9.5287 k = 0.1889 0.2671 0.4627 ( 3481 PWs) bands (ev): -3.1267 -3.1267 -1.7057 -1.7057 -1.7055 -1.7055 2.2387 2.2387 2.3121 2.3121 2.4026 2.4026 3.5997 3.5997 3.6720 3.6720 4.0651 4.0651 5.5791 5.5791 6.4208 6.4208 6.6020 6.6020 8.3410 8.3410 8.4682 8.4682 8.7583 8.7583 8.9565 8.9565 9.4462 9.4462 k = 0.1944 0.2750 0.4763 ( 3475 PWs) bands (ev): -3.0497 -3.0497 -1.7617 -1.7617 -1.7614 -1.7614 2.1839 2.1839 2.3098 2.3098 2.3910 2.3910 3.6059 3.6059 3.6680 3.6680 4.0674 4.0674 5.6829 5.6829 6.5174 6.5174 6.6821 6.6821 8.3991 8.3991 8.5618 8.5618 8.7075 8.7075 8.8383 8.8383 9.3592 9.3592 k = 0.2000 0.2828 0.4899 ( 3469 PWs) bands (ev): -2.9716 -2.9716 -1.8164 -1.8164 -1.8160 -1.8160 2.1336 2.1336 2.3081 2.3081 2.3802 2.3802 3.6118 3.6118 3.6645 3.6645 4.0698 4.0698 5.7892 5.7892 6.6122 6.6122 6.7579 6.7579 8.4093 8.4093 8.6529 8.6529 8.7083 8.7083 8.7235 8.7235 9.2704 9.2704 k = 0.2056 0.2907 0.5035 ( 3475 PWs) bands (ev): -2.8926 -2.8926 -1.8698 -1.8698 -1.8693 -1.8693 2.0879 2.0879 2.3070 2.3070 2.3702 2.3702 3.6172 3.6172 3.6616 3.6616 4.0720 4.0720 5.8978 5.8978 6.7044 6.7044 6.8275 6.8275 8.3739 8.3739 8.6097 8.6097 8.7439 8.7439 8.7587 8.7587 9.1808 9.1808 k = 0.2111 0.2986 0.5171 ( 3475 PWs) bands (ev): -2.8127 -2.8127 -1.9219 -1.9219 -1.9213 -1.9213 2.0470 2.0470 2.3065 2.3065 2.3610 2.3610 3.6223 3.6223 3.6590 3.6590 4.0741 4.0741 6.0086 6.0086 6.7923 6.7923 6.8886 6.8886 8.3225 8.3225 8.5031 8.5031 8.8287 8.8287 8.8292 8.8292 9.0925 9.0925 k = 0.2167 0.3064 0.5307 ( 3475 PWs) bands (ev): -2.7321 -2.7321 -1.9725 -1.9725 -1.9718 -1.9718 2.0110 2.0110 2.3065 2.3065 2.3527 2.3527 3.6269 3.6269 3.6567 3.6567 4.0760 4.0760 6.1212 6.1212 6.8739 6.8739 6.9385 6.9385 8.2731 8.2731 8.4036 8.4036 8.8909 8.8909 8.9097 8.9097 9.0162 9.0162 k = 0.2222 0.3143 0.5443 ( 3475 PWs) bands (ev): -2.6510 -2.6510 -2.0217 -2.0217 -2.0209 -2.0209 1.9801 1.9801 2.3071 2.3071 2.3451 2.3451 3.6311 3.6311 3.6547 3.6547 4.0777 4.0777 6.2352 6.2352 6.9460 6.9460 6.9738 6.9738 8.2344 8.2344 8.3145 8.3145 8.8711 8.8711 8.9838 8.9838 9.0187 9.0187 k = 0.2278 0.3221 0.5579 ( 3481 PWs) bands (ev): -2.5696 -2.5696 -2.0694 -2.0694 -2.0685 -2.0685 1.9545 1.9545 2.3083 2.3083 2.3383 2.3383 3.6348 3.6348 3.6528 3.6528 4.0791 4.0791 6.3496 6.3496 6.9921 6.9921 7.0041 7.0041 8.2110 8.2110 8.2402 8.2402 8.7883 8.7883 9.0499 9.0499 9.0770 9.0770 k = 0.2333 0.3300 0.5715 ( 3481 PWs) bands (ev): -2.4880 -2.4880 -2.1156 -2.1156 -2.1145 -2.1145 1.9343 1.9343 2.3100 2.3100 2.3322 2.3322 3.6382 3.6382 3.6511 3.6511 4.0802 4.0802 6.4626 6.4626 6.9930 6.9930 7.0427 7.0427 8.1866 8.1866 8.2040 8.2040 8.6984 8.6984 9.1060 9.1060 9.1324 9.1324 k = 0.2389 0.3378 0.5852 ( 3472 PWs) bands (ev): -2.4063 -2.4063 -2.1602 -2.1602 -2.1590 -2.1590 1.9196 1.9196 2.3123 2.3123 2.3269 2.3269 3.6411 3.6411 3.6494 3.6494 4.0811 4.0811 6.5691 6.5691 6.9811 6.9811 7.0562 7.0562 8.1590 8.1590 8.2096 8.2096 8.6126 8.6126 9.1504 9.1504 9.1741 9.1741 k = 0.2444 0.3457 0.5988 ( 3460 PWs) bands (ev): -2.3249 -2.3249 -2.2031 -2.2031 -2.2018 -2.2018 1.9107 1.9107 2.3151 2.3151 2.3223 2.3223 3.6436 3.6436 3.6476 3.6476 4.0816 4.0816 6.6552 6.6552 6.9717 6.9717 7.0412 7.0412 8.1610 8.1610 8.2141 8.2141 8.5441 8.5441 9.1815 9.1815 9.1971 9.1971 k = 0.2500 0.3536 0.6124 ( 3436 PWs) bands (ev): -2.2452 -2.2452 -2.2430 -2.2430 -2.2430 -2.2430 1.9078 1.9078 2.3184 2.3184 2.3184 2.3184 3.6458 3.6458 3.6458 3.6458 4.0817 4.0817 6.6901 6.6901 6.9986 6.9986 6.9986 6.9986 8.1918 8.1918 8.1918 8.1918 8.5165 8.5165 9.1985 9.1985 9.1985 9.1985 k = 0.2500 0.3536 0.6124 ( 3436 PWs) bands (ev): -2.2452 -2.2452 -2.2430 -2.2430 -2.2430 -2.2430 1.9078 1.9078 2.3184 2.3184 2.3184 2.3184 3.6458 3.6458 3.6458 3.6458 4.0817 4.0817 6.6901 6.6901 6.9986 6.9986 6.9986 6.9986 8.1918 8.1918 8.1918 8.1918 8.5165 8.5165 9.1985 9.1985 9.1985 9.1985 k = 0.2556 0.3378 0.6124 ( 3445 PWs) bands (ev): -2.2841 -2.2841 -2.2826 -2.2826 -2.1632 -2.1632 1.9108 1.9108 2.3152 2.3152 2.3222 2.3222 3.6437 3.6437 3.6475 3.6475 4.0816 4.0816 6.6605 6.6605 6.9327 6.9327 7.0776 7.0776 8.1276 8.1276 8.2469 8.2469 8.5422 8.5422 9.1780 9.1780 9.2011 9.2011 k = 0.2611 0.3221 0.6124 ( 3475 PWs) bands (ev): -2.3221 -2.3221 -2.3205 -2.3205 -2.0833 -2.0833 1.9200 1.9200 2.3125 2.3125 2.3266 2.3266 3.6414 3.6414 3.6489 3.6489 4.0811 4.0811 6.5924 6.5924 6.8493 6.8493 7.1845 7.1845 8.0358 8.0358 8.3205 8.3205 8.6052 8.6052 9.1377 9.1377 9.1902 9.1902 k = 0.2667 0.3064 0.6124 ( 3475 PWs) bands (ev): -2.3584 -2.3584 -2.3567 -2.3567 -2.0042 -2.0042 1.9356 1.9356 2.3105 2.3105 2.3313 2.3313 3.6387 3.6387 3.6500 3.6500 4.0803 4.0803 6.5052 6.5052 6.7535 6.7535 7.2993 7.2993 7.9335 7.9335 8.4074 8.4074 8.6892 8.6892 9.0815 9.0815 9.1675 9.1675 k = 0.2722 0.2907 0.6124 ( 3487 PWs) bands (ev): -2.3930 -2.3930 -2.3911 -2.3911 -1.9262 -1.9262 1.9575 1.9575 2.3091 2.3091 2.3365 2.3365 3.6357 3.6357 3.6506 3.6506 4.0791 4.0791 6.4072 6.4072 6.6491 6.6491 7.4066 7.4066 7.8364 7.8364 8.5029 8.5029 8.7861 8.7861 9.0136 9.0136 9.1358 9.1358 k = 0.2778 0.2750 0.6124 ( 3487 PWs) bands (ev): -2.4259 -2.4259 -2.4239 -2.4239 -1.8494 -1.8494 1.9859 1.9859 2.3082 2.3082 2.3421 2.3421 3.6321 3.6321 3.6509 3.6509 4.0778 4.0778 6.3021 6.3021 6.5390 6.5390 7.4693 7.4693 7.7820 7.7820 8.6025 8.6025 8.8914 8.8914 8.9380 8.9380 9.0990 9.0990 k = 0.2833 0.2593 0.6124 ( 3490 PWs) bands (ev): -2.4571 -2.4571 -2.4550 -2.4550 -1.7738 -1.7738 2.0208 2.0208 2.3078 2.3078 2.3481 2.3481 3.6280 3.6280 3.6507 3.6507 4.0762 4.0762 6.1922 6.1922 6.4252 6.4252 7.4307 7.4307 7.8272 7.8272 8.6991 8.6991 8.8565 8.8565 9.0047 9.0047 9.0645 9.0645 k = 0.2889 0.2436 0.6124 ( 3490 PWs) bands (ev): -2.4866 -2.4866 -2.4844 -2.4844 -1.6996 -1.6996 2.0623 2.0623 2.3080 2.3080 2.3545 2.3545 3.6232 3.6232 3.6500 3.6500 4.0744 4.0744 6.0789 6.0789 6.3093 6.3093 7.3257 7.3257 7.9372 7.9372 8.7736 8.7736 8.7757 8.7757 9.0497 9.0497 9.1225 9.1225 k = 0.2944 0.2278 0.6124 ( 3490 PWs) bands (ev): -2.5144 -2.5144 -2.5122 -2.5122 -1.6268 -1.6268 2.1101 2.1101 2.3089 2.3089 2.3611 2.3611 3.6176 3.6176 3.6488 3.6488 4.0726 4.0726 5.9633 5.9633 6.1924 6.1924 7.1987 7.1987 8.0675 8.0675 8.6909 8.6909 8.8011 8.8011 9.0865 9.0865 9.2448 9.2448 k = 0.3000 0.2121 0.6124 ( 3490 PWs) bands (ev): -2.5405 -2.5405 -2.5382 -2.5382 -1.5555 -1.5555 2.1639 2.1639 2.3107 2.3107 2.3680 2.3680 3.6111 3.6111 3.6468 3.6468 4.0707 4.0707 5.8461 5.8461 6.0753 6.0753 7.0629 7.0629 8.2028 8.2028 8.6119 8.6119 8.7755 8.7755 9.1753 9.1753 9.3710 9.3710 k = 0.3056 0.1964 0.6124 ( 3490 PWs) bands (ev): -2.5649 -2.5649 -2.5626 -2.5626 -1.4858 -1.4858 2.2224 2.2224 2.3147 2.3147 2.3752 2.3752 3.6035 3.6035 3.6441 3.6441 4.0689 4.0689 5.7281 5.7281 5.9589 5.9589 6.9227 6.9227 8.3273 8.3273 8.5494 8.5494 8.7273 8.7273 9.2884 9.2884 9.5004 9.5004 k = 0.3111 0.1807 0.6124 ( 3490 PWs) bands (ev): -2.5877 -2.5877 -2.5853 -2.5853 -1.4175 -1.4175 2.2770 2.2770 2.3293 2.3293 2.3825 2.3825 3.5948 3.5948 3.6403 3.6403 4.0673 4.0673 5.6098 5.6098 5.8438 5.8438 6.7800 6.7800 8.3718 8.3718 8.5717 8.5717 8.6705 8.6705 9.4119 9.4119 9.6329 9.6329 k = 0.3167 0.1650 0.6124 ( 3496 PWs) bands (ev): -2.6088 -2.6088 -2.6064 -2.6064 -1.3507 -1.3507 2.3003 2.3003 2.3817 2.3817 2.3900 2.3900 3.5848 3.5848 3.6354 3.6354 4.0659 4.0659 5.4917 5.4917 5.7307 5.7307 6.6362 6.6362 8.3193 8.3193 8.6106 8.6106 8.6954 8.6954 9.5410 9.5410 9.7679 9.7679 k = 0.3222 0.1493 0.6124 ( 3490 PWs) bands (ev): -2.6283 -2.6283 -2.6259 -2.6259 -1.2853 -1.2853 2.3064 2.3064 2.3976 2.3976 2.4575 2.4575 3.5733 3.5733 3.6290 3.6290 4.0650 4.0650 5.3743 5.3743 5.6200 5.6200 6.4921 6.4921 8.2474 8.2474 8.5495 8.5495 8.8425 8.8425 9.6736 9.6736 9.9052 9.9052 k = 0.3278 0.1336 0.6124 ( 3490 PWs) bands (ev): -2.6463 -2.6463 -2.6438 -2.6438 -1.2213 -1.2213 2.3098 2.3098 2.4052 2.4052 2.5421 2.5421 3.5601 3.5601 3.6209 3.6209 4.0646 4.0646 5.2579 5.2579 5.5123 5.5123 6.3487 6.3487 8.1731 8.1731 8.4886 8.4886 8.9962 8.9962 9.8086 9.8086 10.0445 10.0445 k = 0.3333 0.1179 0.6124 ( 3475 PWs) bands (ev): -2.6627 -2.6627 -2.6602 -2.6602 -1.1584 -1.1584 2.3124 2.3124 2.4129 2.4129 2.6330 2.6330 3.5449 3.5449 3.6109 3.6109 4.0650 4.0650 5.1430 5.1430 5.4081 5.4081 6.2066 6.2066 8.0993 8.0993 8.4284 8.4284 9.1531 9.1531 9.9455 9.9455 10.1716 10.1716 k = 0.3389 0.1021 0.6124 ( 3490 PWs) bands (ev): -2.6775 -2.6775 -2.6751 -2.6751 -1.0967 -1.0967 2.3148 2.3148 2.4204 2.4204 2.7293 2.7293 3.5277 3.5277 3.5986 3.5986 4.0661 4.0661 5.0298 5.0298 5.3079 5.3079 6.0667 6.0667 8.0270 8.0270 8.3694 8.3694 9.3120 9.3120 10.0838 10.0838 10.1321 10.1321 k = 0.3444 0.0864 0.6124 ( 3496 PWs) bands (ev): -2.6909 -2.6909 -2.6885 -2.6885 -1.0359 -1.0359 2.3171 2.3171 2.4279 2.4279 2.8304 2.8304 3.5082 3.5082 3.5838 3.5838 4.0682 4.0682 4.9188 4.9188 5.2122 5.2122 5.9297 5.9297 7.9566 7.9566 8.3118 8.3118 9.4722 9.4722 10.0893 10.0893 10.2231 10.2231 k = 0.3500 0.0707 0.6124 ( 3502 PWs) bands (ev): -2.7029 -2.7029 -2.7005 -2.7005 -0.9760 -0.9760 2.3194 2.3194 2.4352 2.4352 2.9356 2.9356 3.4862 3.4862 3.5662 3.5662 4.0713 4.0713 4.8100 4.8100 5.1214 5.1214 5.7965 5.7965 7.8883 7.8883 8.2559 8.2559 9.6328 9.6328 10.0475 10.0475 10.3630 10.3630 k = 0.3556 0.0550 0.6124 ( 3496 PWs) bands (ev): -2.7135 -2.7135 -2.7112 -2.7112 -0.9168 -0.9168 2.3216 2.3216 2.4423 2.4423 3.0439 3.0439 3.4615 3.4615 3.5459 3.5459 4.0755 4.0755 4.7037 4.7037 5.0360 5.0360 5.6681 5.6681 7.8220 7.8220 8.2017 8.2017 9.7904 9.7904 10.0093 10.0093 10.5034 10.5034 k = 0.3611 0.0393 0.6124 ( 3496 PWs) bands (ev): -2.7228 -2.7228 -2.7205 -2.7205 -0.8581 -0.8581 2.3238 2.3238 2.4491 2.4491 3.1536 3.1536 3.4340 3.4340 3.5235 3.5235 4.0809 4.0809 4.6001 4.6001 4.9563 4.9563 5.5456 5.5456 7.7579 7.7579 8.1494 8.1494 9.9089 9.9089 10.0100 10.0100 10.6438 10.6438 k = 0.3667 0.0236 0.6124 ( 3502 PWs) bands (ev): -2.7308 -2.7308 -2.7286 -2.7286 -0.7998 -0.7998 2.3259 2.3259 2.4555 2.4555 3.2611 3.2611 3.4037 3.4037 3.5015 3.5015 4.0874 4.0874 4.4995 4.4995 4.8826 4.8826 5.4301 5.4301 7.6959 7.6959 8.0990 8.0990 9.8945 9.8945 10.1424 10.1424 10.7841 10.7841 k = 0.3722 0.0079 0.6124 ( 3496 PWs) bands (ev): -2.7376 -2.7376 -2.7355 -2.7355 -0.7419 -0.7419 2.3279 2.3279 2.4615 2.4615 3.3506 3.3506 3.3706 3.3706 3.4937 3.4937 4.0951 4.0951 4.4023 4.4023 4.8149 4.8149 5.3231 5.3231 7.6361 7.6361 8.0506 8.0506 9.8502 9.8502 10.3027 10.3027 10.9237 10.9237 k = 0.3778-0.0079 0.6124 ( 3496 PWs) bands (ev): -2.7433 -2.7433 -2.7412 -2.7412 -0.6842 -0.6842 2.3299 2.3299 2.4669 2.4669 3.3348 3.3348 3.3756 3.3756 3.5444 3.5444 4.1039 4.1039 4.3095 4.3095 4.7536 4.7536 5.2262 5.2262 7.5784 7.5784 8.0042 8.0042 9.7999 9.7999 10.4662 10.4662 11.0625 11.0625 k = 0.3833-0.0236 0.6124 ( 3505 PWs) bands (ev): -2.7479 -2.7479 -2.7459 -2.7459 -0.6266 -0.6266 2.3318 2.3318 2.4717 2.4717 3.2967 3.2967 3.3500 3.3500 3.6352 3.6352 4.1136 4.1136 4.2239 4.2239 4.6983 4.6983 5.1412 5.1412 7.5229 7.5229 7.9598 7.9598 9.7450 9.7450 10.6302 10.6302 11.2000 11.2000 k = 0.3889-0.0393 0.6124 ( 3493 PWs) bands (ev): -2.7514 -2.7514 -2.7496 -2.7496 -0.5690 -0.5690 2.3336 2.3336 2.4759 2.4759 3.2565 3.2565 3.3098 3.3098 3.7203 3.7203 4.1226 4.1226 4.1549 4.1549 4.6491 4.6491 5.0704 5.0704 7.4695 7.4695 7.9175 7.9175 9.6857 9.6857 10.7941 10.7941 11.3360 11.3360 k = 0.3944-0.0550 0.6124 ( 3487 PWs) bands (ev): -2.7541 -2.7541 -2.7524 -2.7524 -0.5114 -0.5114 2.3353 2.3353 2.4792 2.4792 3.2149 3.2149 3.2632 3.2632 3.7698 3.7698 4.1091 4.1091 4.1428 4.1428 4.6056 4.6056 5.0167 5.0167 7.4183 7.4183 7.8771 7.8771 9.6214 9.6214 10.9573 10.9573 11.4700 11.4700 k = 0.4000-0.0707 0.6124 ( 3481 PWs) bands (ev): -2.7559 -2.7559 -2.7543 -2.7543 -0.4538 -0.4538 2.3369 2.3369 2.4816 2.4816 3.1723 3.1723 3.2125 3.2125 3.7587 3.7587 4.1179 4.1179 4.1620 4.1620 4.5675 4.5675 4.9841 4.9841 7.3694 7.3694 7.8388 7.8388 9.5517 9.5517 11.1192 11.1192 11.6016 11.6016 k = 0.4056-0.0864 0.6124 ( 3481 PWs) bands (ev): -2.7569 -2.7569 -2.7554 -2.7554 -0.3962 -0.3962 2.3383 2.3383 2.4829 2.4829 3.1294 3.1294 3.1589 3.1589 3.7006 3.7006 4.1423 4.1423 4.1995 4.1995 4.5344 4.5344 4.9774 4.9774 7.3227 7.3227 7.8025 7.8025 9.4764 9.4764 11.2795 11.2795 11.7303 11.7303 k = 0.4111-0.1021 0.6124 ( 3469 PWs) bands (ev): -2.7573 -2.7573 -2.7559 -2.7559 -0.3387 -0.3387 2.3397 2.3397 2.4830 2.4830 3.0869 3.0869 3.1031 3.1031 3.6218 3.6218 4.1594 4.1594 4.2466 4.2466 4.5058 4.5058 5.0009 5.0009 7.2783 7.2783 7.7683 7.7683 9.3952 9.3952 11.4375 11.4375 11.8558 11.8558 k = 0.4167-0.1179 0.6124 ( 3469 PWs) bands (ev): -2.7570 -2.7570 -2.7558 -2.7558 -0.2813 -0.2813 2.3409 2.3409 2.4818 2.4818 3.0455 3.0455 3.0458 3.0458 3.5356 3.5356 4.1727 4.1727 4.2844 4.2844 4.4813 4.4813 5.0562 5.0562 7.2364 7.2364 7.7361 7.7361 9.3078 9.3078 11.5928 11.5928 11.9776 11.9776 k = 0.4222-0.1336 0.6124 ( 3468 PWs) bands (ev): -2.7562 -2.7562 -2.7551 -2.7551 -0.2241 -0.2241 2.3420 2.3420 2.4791 2.4791 2.9876 2.9876 3.0058 3.0058 3.4474 3.4474 4.1841 4.1841 4.3081 4.3081 4.4604 4.4604 5.1402 5.1402 7.1971 7.1971 7.7059 7.7059 9.2143 9.2143 11.7447 11.7447 12.0951 12.0951 k = 0.4278-0.1493 0.6124 ( 3468 PWs) bands (ev): -2.7550 -2.7550 -2.7540 -2.7540 -0.1674 -0.1674 2.3430 2.3430 2.4748 2.4748 2.9287 2.9287 2.9686 2.9686 3.3601 3.3601 4.1940 4.1940 4.3207 4.3207 4.4426 4.4426 5.2465 5.2465 7.1605 7.1605 7.6777 7.6777 9.1145 9.1145 11.8925 11.8925 12.2079 12.2079 k = 0.4333-0.1650 0.6124 ( 3471 PWs) bands (ev): -2.7535 -2.7535 -2.7526 -2.7526 -0.1113 -0.1113 2.3438 2.3438 2.4688 2.4688 2.8697 2.8697 2.9342 2.9342 3.2756 3.2756 4.2020 4.2020 4.3265 4.3265 4.4277 4.4277 5.3685 5.3685 7.1269 7.1269 7.6516 7.6516 9.0088 9.0088 12.0355 12.0355 12.3156 12.3156 k = 0.4389-0.1807 0.6124 ( 3474 PWs) bands (ev): -2.7517 -2.7517 -2.7509 -2.7509 -0.0562 -0.0562 2.3445 2.3445 2.4612 2.4612 2.8106 2.8106 2.9033 2.9033 3.1954 3.1954 4.2080 4.2080 4.3295 4.3295 4.4152 4.4152 5.5009 5.5009 7.0966 7.0966 7.6276 7.6276 8.8972 8.8972 12.1728 12.1728 12.4175 12.4175 k = 0.4444-0.1964 0.6124 ( 3480 PWs) bands (ev): -2.7497 -2.7497 -2.7491 -2.7491 -0.0025 -0.0025 2.3451 2.3451 2.4521 2.4521 2.7519 2.7519 2.8759 2.8759 3.1207 3.1207 4.2116 4.2116 4.3319 4.3319 4.4047 4.4047 5.6398 5.6398 7.0699 7.0699 7.6056 7.6056 8.7802 8.7802 12.3034 12.3034 12.5131 12.5131 k = 0.4500-0.2121 0.6124 ( 3486 PWs) bands (ev): -2.7477 -2.7477 -2.7471 -2.7471 0.0495 0.0495 2.3456 2.3456 2.4417 2.4417 2.6938 2.6938 2.8523 2.8523 3.0525 3.0525 4.2131 4.2131 4.3350 4.3350 4.3961 4.3961 5.7822 5.7822 7.0476 7.0476 7.5856 7.5856 8.6580 8.6580 12.4263 12.4263 12.6020 12.6020 k = 0.4556-0.2278 0.6124 ( 3489 PWs) bands (ev): -2.7456 -2.7456 -2.7451 -2.7451 0.0991 0.0991 2.3460 2.3460 2.4303 2.4303 2.6370 2.6370 2.8324 2.8324 2.9916 2.9916 4.2128 4.2128 4.3390 4.3390 4.3890 4.3890 5.9254 5.9254 7.0304 7.0304 7.5678 7.5678 8.5313 8.5313 12.5406 12.5406 12.6837 12.6837 k = 0.4611-0.2436 0.6124 ( 3489 PWs) bands (ev): -2.7435 -2.7435 -2.7432 -2.7432 0.1457 0.1457 2.3462 2.3462 2.4186 2.4186 2.5824 2.5824 2.8159 2.8159 2.9383 2.9383 4.2113 4.2113 4.3438 4.3438 4.3833 4.3833 6.0668 6.0668 7.0199 7.0199 7.5520 7.5520 8.4004 8.4004 12.6450 12.6450 12.7575 12.7575 k = 0.4667-0.2593 0.6124 ( 3489 PWs) bands (ev): -2.7416 -2.7416 -2.7414 -2.7414 0.1885 0.1885 2.3463 2.3463 2.4071 2.4071 2.5311 2.5311 2.8025 2.8025 2.8927 2.8927 4.2091 4.2091 4.3489 4.3489 4.3786 4.3786 6.2030 6.2030 7.0184 7.0184 7.5382 7.5382 8.2660 8.2660 12.7386 12.7386 12.8231 12.8231 k = 0.4722-0.2750 0.6124 ( 3489 PWs) bands (ev): -2.7399 -2.7399 -2.7397 -2.7397 0.2269 0.2269 2.3463 2.3463 2.3962 2.3962 2.4845 2.4845 2.7920 2.7920 2.8546 2.8546 4.2066 4.2066 4.3539 4.3539 4.3750 4.3750 6.3293 6.3293 7.0298 7.0298 7.5266 7.5266 8.1289 8.1289 12.8201 12.8201 12.8799 12.8799 k = 0.4778-0.2907 0.6124 ( 3495 PWs) bands (ev): -2.7384 -2.7384 -2.7383 -2.7383 0.2599 0.2599 2.3462 2.3462 2.3866 2.3866 2.4439 2.4439 2.7839 2.7839 2.8240 2.8240 4.2043 4.2043 4.3585 4.3585 4.3722 4.3722 6.4389 6.4389 7.0594 7.0594 7.5171 7.5171 7.9899 7.9899 12.8885 12.8885 12.9274 12.9274 k = 0.4833-0.3064 0.6124 ( 3504 PWs) bands (ev): -2.7372 -2.7372 -2.7372 -2.7372 0.2867 0.2867 2.3459 2.3459 2.3786 2.3786 2.4109 2.4109 2.7779 2.7779 2.8005 2.8005 4.2023 4.2023 4.3623 4.3623 4.3701 4.3701 6.5248 6.5248 7.1133 7.1133 7.5097 7.5097 7.8504 7.8504 12.9429 12.9429 12.9650 12.9650 k = 0.4889-0.3221 0.6124 ( 3486 PWs) bands (ev): -2.7364 -2.7364 -2.7363 -2.7363 0.3065 0.3065 2.3453 2.3453 2.3727 2.3727 2.3867 2.3867 2.7738 2.7738 2.7838 2.7838 4.2008 4.2008 4.3652 4.3652 4.3687 4.3687 6.5827 6.5827 7.1934 7.1934 7.5044 7.5044 7.7127 7.7127 12.9824 12.9824 12.9923 12.9923 k = 0.4944-0.3378 0.6124 ( 3468 PWs) bands (ev): -2.7358 -2.7358 -2.7358 -2.7358 0.3186 0.3186 2.3443 2.3443 2.3690 2.3690 2.3724 2.3724 2.7714 2.7714 2.7739 2.7739 4.1999 4.1999 4.3670 4.3670 4.3678 4.3678 6.6144 6.6144 7.2923 7.2923 7.5012 7.5012 7.5822 7.5822 13.0064 13.0064 13.0089 13.0089 k = 0.5000-0.3536 0.6124 ( 3468 PWs) bands (ev): -2.7356 -2.7356 -2.7356 -2.7356 0.3227 0.3227 2.3438 2.3438 2.3678 2.3678 2.3678 2.3678 2.7706 2.7706 2.7706 2.7706 4.1995 4.1995 4.3676 4.3676 4.3676 4.3676 6.6243 6.6243 7.3644 7.3644 7.5002 7.5002 7.5002 7.5002 13.0145 13.0145 13.0145 13.0145 k = 0.2500 0.3536 0.6124 ( 3436 PWs) bands (ev): -2.2452 -2.2452 -2.2430 -2.2430 -2.2430 -2.2430 1.9078 1.9078 2.3184 2.3184 2.3184 2.3184 3.6458 3.6458 3.6458 3.6458 4.0817 4.0817 6.6901 6.6901 6.9986 6.9986 6.9986 6.9986 8.1918 8.1918 8.1918 8.1918 8.5165 8.5165 9.1985 9.1985 9.1985 9.1985 k = 0.2404 0.3400 0.6124 ( 3452 PWs) bands (ev): -2.3126 -2.3126 -2.2446 -2.2446 -2.1726 -2.1726 1.9108 1.9108 2.3151 2.3151 2.3223 2.3223 3.6437 3.6437 3.6475 3.6475 4.0816 4.0816 6.6567 6.6567 6.9538 6.9538 7.0591 7.0591 8.1444 8.1444 8.2291 8.2291 8.5444 8.5444 9.1746 9.1746 9.2043 9.2043 k = 0.2308 0.3264 0.6124 ( 3474 PWs) bands (ev): -2.3791 -2.3791 -2.2472 -2.2472 -2.0993 -2.0993 1.9197 1.9197 2.3123 2.3123 2.3269 2.3269 3.6415 3.6415 3.6489 3.6489 4.0811 4.0811 6.5687 6.5687 6.9295 6.9295 7.1197 7.1197 8.0953 8.0953 8.2518 8.2518 8.6225 8.6225 9.1154 9.1154 9.2113 9.2113 k = 0.2212 0.3128 0.6124 ( 3478 PWs) bands (ev): -2.4432 -2.4432 -2.2515 -2.2515 -2.0240 -2.0240 1.9342 1.9342 2.3099 2.3099 2.3325 2.3325 3.6392 3.6392 3.6497 3.6497 4.0802 4.0802 6.4488 6.4488 6.9170 6.9170 7.1704 7.1704 8.0494 8.0494 8.2637 8.2637 8.7376 8.7376 9.0235 9.0235 9.2228 9.2228 k = 0.2115 0.2992 0.6124 ( 3478 PWs) bands (ev): -2.5049 -2.5049 -2.2573 -2.2573 -1.9466 -1.9466 1.9539 1.9539 2.3080 2.3080 2.3395 2.3395 3.6369 3.6369 3.6497 3.6497 4.0789 4.0789 6.3124 6.3124 6.9091 6.9091 7.2082 7.2082 8.0075 8.0075 8.2699 8.2699 8.8591 8.8591 8.9236 8.9236 9.2400 9.2400 k = 0.2019 0.2856 0.6124 ( 3474 PWs) bands (ev): -2.5640 -2.5640 -2.2647 -2.2647 -1.8674 -1.8674 1.9778 1.9778 2.3064 2.3064 2.3483 2.3483 3.6347 3.6347 3.6486 3.6486 4.0773 4.0773 6.1679 6.1679 6.9028 6.9028 7.2335 7.2335 7.9691 7.9691 8.2733 8.2733 8.7526 8.7526 9.0445 9.0445 9.2672 9.2672 k = 0.1923 0.2720 0.6124 ( 3486 PWs) bands (ev): -2.6206 -2.6206 -2.2733 -2.2733 -1.7865 -1.7865 2.0049 2.0049 2.3053 2.3053 2.3598 2.3598 3.6328 3.6328 3.6463 3.6463 4.0753 4.0753 6.0204 6.0204 6.8970 6.8970 7.2478 7.2478 7.9331 7.9331 8.2751 8.2751 8.5954 8.5954 9.1850 9.1850 9.3284 9.3284 k = 0.1827 0.2584 0.6124 ( 3482 PWs) bands (ev): -2.6746 -2.6746 -2.2831 -2.2831 -1.7041 -1.7041 2.0337 2.0337 2.3046 2.3046 2.3750 2.3750 3.6311 3.6311 3.6422 3.6422 4.0728 4.0728 5.8735 5.8735 6.8912 6.8912 7.2530 7.2530 7.8988 7.8988 8.2755 8.2755 8.4259 8.4259 9.2572 9.2572 9.4742 9.4742 k = 0.1731 0.2448 0.6124 ( 3482 PWs) bands (ev): -2.7260 -2.7260 -2.2939 -2.2939 -1.6204 -1.6204 2.0622 2.0622 2.3042 2.3042 2.3953 2.3953 3.6297 3.6297 3.6360 3.6360 4.0701 4.0701 5.7300 5.7300 6.8852 6.8852 7.2507 7.2507 7.8656 7.8656 8.2389 8.2389 8.2846 8.2846 9.2956 9.2956 9.6660 9.6660 k = 0.1635 0.2312 0.6124 ( 3484 PWs) bands (ev): -2.7747 -2.7747 -2.3055 -2.3055 -1.5356 -1.5356 2.0886 2.0886 2.3042 2.3042 2.4219 2.4219 3.6273 3.6273 3.6287 3.6287 4.0672 4.0672 5.5920 5.5920 6.8790 6.8790 7.2423 7.2423 7.8330 7.8330 8.0603 8.0603 8.2797 8.2797 9.3288 9.3288 9.8721 9.8721 k = 0.1538 0.2176 0.6124 ( 3486 PWs) bands (ev): -2.8207 -2.8207 -2.3177 -2.3177 -1.4500 -1.4500 2.1113 2.1113 2.3044 2.3044 2.4557 2.4557 3.6157 3.6157 3.6282 3.6282 4.0644 4.0644 5.4614 5.4614 6.8725 6.8725 7.2284 7.2284 7.8002 7.8002 7.8752 7.8752 8.2795 8.2795 9.3619 9.3619 10.0852 10.0852 k = 0.1442 0.2040 0.6124 ( 3486 PWs) bands (ev): -2.8641 -2.8641 -2.3303 -2.3303 -1.3638 -1.3638 2.1292 2.1292 2.3049 2.3049 2.4965 2.4965 3.6007 3.6007 3.6284 3.6284 4.0622 4.0622 5.3400 5.3400 6.8657 6.8657 7.2087 7.2087 7.6867 7.6867 7.7716 7.7716 8.2795 8.2795 9.3958 9.3958 10.3017 10.3017 k = 0.1346 0.1904 0.6124 ( 3496 PWs) bands (ev): -2.9047 -2.9047 -2.3432 -2.3432 -1.2775 -1.2775 2.1423 2.1423 2.3054 2.3054 2.5431 2.5431 3.5824 3.5824 3.6292 3.6292 4.0611 4.0611 5.2290 5.2290 6.8585 6.8585 7.1801 7.1801 7.5077 7.5077 7.7402 7.7402 8.2794 8.2794 9.4308 9.4308 10.5191 10.5191 k = 0.1250 0.1768 0.6124 ( 3492 PWs) bands (ev): -2.9426 -2.9426 -2.3560 -2.3560 -1.1915 -1.1915 2.1512 2.1512 2.3059 2.3059 2.5930 2.5930 3.5611 3.5611 3.6311 3.6311 4.0620 4.0620 5.1295 5.1295 6.8501 6.8501 7.1292 7.1292 7.3500 7.3500 7.7103 7.7103 8.2794 8.2794 9.4665 9.4665 10.7343 10.7343 k = 0.1154 0.1632 0.6124 ( 3502 PWs) bands (ev): -2.9777 -2.9777 -2.3686 -2.3686 -1.1063 -1.1063 2.1567 2.1567 2.3065 2.3065 2.6432 2.6432 3.5379 3.5379 3.6340 3.6340 4.0656 4.0656 5.0421 5.0421 6.8379 6.8379 7.0258 7.0258 7.2486 7.2486 7.6815 7.6815 8.2793 8.2793 9.5025 9.5025 10.9429 10.9429 k = 0.1058 0.1496 0.6124 ( 3506 PWs) bands (ev): -3.0100 -3.0100 -2.3809 -2.3809 -1.0224 -1.0224 2.1593 2.1593 2.3069 2.3069 2.6900 2.6900 3.5148 3.5148 3.6384 3.6384 4.0732 4.0732 4.9667 4.9667 6.7974 6.7974 6.8999 6.8999 7.1995 7.1995 7.6539 7.6539 8.2791 8.2791 9.5385 9.5385 11.1373 11.1373 k = 0.0962 0.1360 0.6124 ( 3506 PWs) bands (ev): -3.0396 -3.0396 -2.3927 -2.3927 -0.9406 -0.9406 2.1597 2.1597 2.3073 2.3073 2.7294 2.7294 3.4945 3.4945 3.6445 3.6445 4.0859 4.0859 4.9031 4.9031 6.6588 6.6588 6.8558 6.8558 7.1694 7.1694 7.6278 7.6278 8.2790 8.2790 9.5739 9.5739 11.3051 11.3051 k = 0.0865 0.1224 0.6124 ( 3498 PWs) bands (ev): -3.0664 -3.0664 -2.4039 -2.4039 -0.8616 -0.8616 2.1583 2.1583 2.3076 2.3076 2.7575 2.7575 3.4799 3.4799 3.6526 3.6526 4.1054 4.1054 4.8505 4.8505 6.4853 6.4853 6.8438 6.8438 7.1461 7.1461 7.6034 7.6034 8.2788 8.2788 9.6083 9.6083 11.4365 11.4365 k = 0.0769 0.1088 0.6124 ( 3500 PWs) bands (ev): -3.0904 -3.0904 -2.4142 -2.4142 -0.7863 -0.7863 2.1554 2.1554 2.3077 2.3077 2.7720 2.7720 3.4725 3.4725 3.6630 3.6630 4.1332 4.1332 4.8078 4.8078 6.3083 6.3083 6.8368 6.8368 7.1261 7.1261 7.5808 7.5808 8.2787 8.2787 9.6410 9.6410 11.5370 11.5370 k = 0.0673 0.0952 0.6124 ( 3500 PWs) bands (ev): -3.1116 -3.1116 -2.4236 -2.4236 -0.7156 -0.7156 2.1512 2.1512 2.3077 2.3077 2.7728 2.7728 3.4722 3.4722 3.6755 3.6755 4.1710 4.1710 4.7739 4.7739 6.1333 6.1333 6.8314 6.8314 7.1087 7.1087 7.5604 7.5604 8.2785 8.2785 9.6716 9.6716 11.6176 11.6176 k = 0.0577 0.0816 0.6124 ( 3500 PWs) bands (ev): -3.1299 -3.1299 -2.4320 -2.4320 -0.6509 -0.6509 2.1461 2.1461 2.3076 2.3076 2.7623 2.7623 3.4768 3.4768 3.6894 3.6894 4.2197 4.2197 4.7480 4.7480 5.9624 5.9624 6.8270 6.8270 7.0935 7.0935 7.5424 7.5424 8.2783 8.2783 9.6995 9.6995 11.6832 11.6832 k = 0.0481 0.0680 0.6124 ( 3488 PWs) bands (ev): -3.1455 -3.1455 -2.4392 -2.4392 -0.5931 -0.5931 2.1403 2.1403 2.3074 2.3074 2.7448 2.7448 3.4836 3.4836 3.7034 3.7034 4.2795 4.2795 4.7294 4.7294 5.7977 5.7977 6.8235 6.8235 7.0804 7.0804 7.5267 7.5267 8.2782 8.2782 9.7241 9.7241 11.7351 11.7351 k = 0.0385 0.0544 0.6124 ( 3492 PWs) bands (ev): -3.1582 -3.1582 -2.4453 -2.4453 -0.5435 -0.5435 2.1342 2.1342 2.3072 2.3072 2.7246 2.7246 3.4904 3.4904 3.7164 3.7164 4.3480 4.3480 4.7181 4.7181 5.6413 5.6413 6.8206 6.8206 7.0696 7.0696 7.5137 7.5137 8.2781 8.2781 9.7450 9.7450 11.7750 11.7750 k = 0.0288 0.0408 0.6124 ( 3486 PWs) bands (ev): -3.1681 -3.1681 -2.4500 -2.4500 -0.5034 -0.5034 2.1286 2.1286 2.3070 2.3070 2.7054 2.7054 3.4962 3.4962 3.7272 3.7272 4.4195 4.4195 4.7155 4.7155 5.4971 5.4971 6.8183 6.8183 7.0611 7.0611 7.5035 7.5035 8.2780 8.2780 9.7618 9.7618 11.8048 11.8049 k = 0.0192 0.0272 0.6124 ( 3490 PWs) bands (ev): -3.1752 -3.1752 -2.4535 -2.4535 -0.4739 -0.4739 2.1239 2.1239 2.3067 2.3067 2.6900 2.6900 3.5003 3.5003 3.7352 3.7352 4.4838 4.4838 4.7238 4.7238 5.3719 5.3719 6.8168 6.8168 7.0550 7.0550 7.4961 7.4961 8.2779 8.2779 9.7740 9.7740 11.8258 11.8258 k = 0.0096 0.0136 0.6124 ( 3490 PWs) bands (ev): -3.1795 -3.1795 -2.4555 -2.4555 -0.4558 -0.4558 2.1207 2.1207 2.3066 2.3066 2.6800 2.6800 3.5028 3.5028 3.7400 3.7400 4.5269 4.5269 4.7418 4.7418 5.2798 5.2798 6.8158 6.8158 7.0513 7.0513 7.4917 7.4917 8.2779 8.2779 9.7815 9.7815 11.8382 11.8382 k = 0.0000 0.0000 0.6124 ( 3484 PWs) bands (ev): -3.1809 -3.1809 -2.4562 -2.4562 -0.4496 -0.4496 2.1196 2.1196 2.3065 2.3065 2.6766 2.6766 3.5036 3.5036 3.7416 3.7416 4.5414 4.5414 4.7528 4.7528 5.2440 5.2440 6.8155 6.8155 7.0501 7.0501 7.4902 7.4902 8.2778 8.2778 9.7840 9.7840 11.8424 11.9928 Writing output data file Sb3Au.save init_run : 0.28s CPU 0.45s WALL ( 1 calls) electrons : 100.78s CPU 102.26s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.03s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 100.78s CPU 102.25s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.08s CPU 0.13s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 248 calls) cegterg : 92.04s CPU 93.20s WALL ( 461 calls) Called by sum_band: Called by *egterg: h_psi : 59.12s CPU 59.84s WALL ( 7884 calls) s_psi : 3.08s CPU 3.07s WALL ( 7884 calls) g_psi : 0.12s CPU 0.13s WALL ( 7175 calls) cdiaghg : 28.09s CPU 28.69s WALL ( 7423 calls) cegterg:over : 2.36s CPU 2.47s WALL ( 7175 calls) cegterg:upda : 2.18s CPU 2.07s WALL ( 7175 calls) cegterg:last : 1.14s CPU 1.21s WALL ( 1191 calls) cdiaghg:chol : 1.54s CPU 1.60s WALL ( 7423 calls) cdiaghg:inve : 0.73s CPU 0.71s WALL ( 7423 calls) cdiaghg:para : 1.72s CPU 1.74s WALL ( 14846 calls) Called by h_psi: h_psi:vloc : 52.27s CPU 53.06s WALL ( 7884 calls) h_psi:vnl : 6.75s CPU 6.67s WALL ( 7884 calls) add_vuspsi : 3.59s CPU 3.55s WALL ( 7884 calls) General routines calbec : 3.12s CPU 3.10s WALL ( 7884 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 48.27s CPU 48.95s WALL ( 485040 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.12s CPU 0.11s WALL ( 496 calls) Parallel routines fft_scatter : 15.43s CPU 15.70s WALL ( 485063 calls) PWSCF : 1m49.94s CPU 2m 1.35s WALL This run was terminated on: 13:38:44 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=