Program PWSCF v.5.1.1 starts on 27Aug2015 at 17:52: 9 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./RbSb.save/ file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 48 26 7 1526 595 93 Max 51 27 8 1527 616 98 Sum 2335 1261 361 73265 29123 4573 bravais-lattice index = 14 lattice parameter (alat) = 11.3794 a.u. unit-cell volume = 1041.9418 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 259.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.379403 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Sb read from file: /home/autes/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 Rb read from file: /home/autes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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) Rb 9.00 85.46780 Rb( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 253 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039526 k( 2) = ( 0.0135135 -0.0078020 0.0110337), wk = 0.0039526 k( 3) = ( 0.0270270 -0.0156041 0.0220675), wk = 0.0039526 k( 4) = ( 0.0405405 -0.0234061 0.0331012), wk = 0.0039526 k( 5) = ( 0.0540540 -0.0312081 0.0441349), wk = 0.0039526 k( 6) = ( 0.0675676 -0.0390102 0.0551687), wk = 0.0039526 k( 7) = ( 0.0810811 -0.0468122 0.0662024), wk = 0.0039526 k( 8) = ( 0.0945946 -0.0546142 0.0772362), wk = 0.0039526 k( 9) = ( 0.1081081 -0.0624162 0.0882699), wk = 0.0039526 k( 10) = ( 0.1216216 -0.0702183 0.0993036), wk = 0.0039526 k( 11) = ( 0.1351351 -0.0780203 0.1103374), wk = 0.0039526 k( 12) = ( 0.1486486 -0.0858223 0.1213711), wk = 0.0039526 k( 13) = ( 0.1621622 -0.0936244 0.1324048), wk = 0.0039526 k( 14) = ( 0.1756757 -0.1014264 0.1434386), wk = 0.0039526 k( 15) = ( 0.1891892 -0.1092284 0.1544723), wk = 0.0039526 k( 16) = ( 0.2027027 -0.1170305 0.1655061), wk = 0.0039526 k( 17) = ( 0.2162162 -0.1248325 0.1765398), wk = 0.0039526 k( 18) = ( 0.2297297 -0.1326345 0.1875735), wk = 0.0039526 k( 19) = ( 0.2432432 -0.1404366 0.1986073), wk = 0.0039526 k( 20) = ( 0.2567568 -0.1482386 0.2096410), wk = 0.0039526 k( 21) = ( 0.2702703 -0.1560406 0.2206748), wk = 0.0039526 k( 22) = ( 0.2837838 -0.1638426 0.2317085), wk = 0.0039526 k( 23) = ( 0.2972973 -0.1716447 0.2427422), wk = 0.0039526 k( 24) = ( 0.3108108 -0.1794467 0.2537760), wk = 0.0039526 k( 25) = ( 0.3243243 -0.1872487 0.2648097), wk = 0.0039526 k( 26) = ( 0.3378378 -0.1950508 0.2758434), wk = 0.0039526 k( 27) = ( 0.3513514 -0.2028528 0.2868772), wk = 0.0039526 k( 28) = ( 0.3648649 -0.2106548 0.2979109), wk = 0.0039526 k( 29) = ( 0.3783784 -0.2184569 0.3089447), wk = 0.0039526 k( 30) = ( 0.3918919 -0.2262589 0.3199784), wk = 0.0039526 k( 31) = ( 0.4054054 -0.2340609 0.3310121), wk = 0.0039526 k( 32) = ( 0.4189189 -0.2418630 0.3420459), wk = 0.0039526 k( 33) = ( 0.4324324 -0.2496650 0.3530796), wk = 0.0039526 k( 34) = ( 0.4459459 -0.2574670 0.3641133), wk = 0.0039526 k( 35) = ( 0.4594595 -0.2652690 0.3751471), wk = 0.0039526 k( 36) = ( 0.4729730 -0.2730711 0.3861808), wk = 0.0039526 k( 37) = ( 0.4864865 -0.2808731 0.3972146), wk = 0.0039526 k( 38) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0039526 k( 39) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0039526 k( 40) = ( 0.5000000 -0.2734817 0.4189917), wk = 0.0039526 k( 41) = ( 0.5000000 -0.2582883 0.4297350), wk = 0.0039526 k( 42) = ( 0.5000000 -0.2430949 0.4404784), wk = 0.0039526 k( 43) = ( 0.5000000 -0.2279014 0.4512218), wk = 0.0039526 k( 44) = ( 0.5000000 -0.2127080 0.4619652), wk = 0.0039526 k( 45) = ( 0.5000000 -0.1975146 0.4727085), wk = 0.0039526 k( 46) = ( 0.5000000 -0.1823211 0.4834519), wk = 0.0039526 k( 47) = ( 0.5000000 -0.1671277 0.4941953), wk = 0.0039526 k( 48) = ( 0.5000000 -0.1519343 0.5049387), wk = 0.0039526 k( 49) = ( 0.5000000 -0.1367409 0.5156821), wk = 0.0039526 k( 50) = ( 0.5000000 -0.1215474 0.5264254), wk = 0.0039526 k( 51) = ( 0.5000000 -0.1063540 0.5371688), wk = 0.0039526 k( 52) = ( 0.5000000 -0.0911606 0.5479122), wk = 0.0039526 k( 53) = ( 0.5000000 -0.0759671 0.5586556), wk = 0.0039526 k( 54) = ( 0.5000000 -0.0607737 0.5693989), wk = 0.0039526 k( 55) = ( 0.5000000 -0.0455803 0.5801423), wk = 0.0039526 k( 56) = ( 0.5000000 -0.0303869 0.5908857), wk = 0.0039526 k( 57) = ( 0.5000000 -0.0151934 0.6016291), wk = 0.0039526 k( 58) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0039526 k( 59) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0039526 k( 60) = ( 0.4910714 0.0154647 0.6123724), wk = 0.0039526 k( 61) = ( 0.4821429 0.0309295 0.6123724), wk = 0.0039526 k( 62) = ( 0.4732143 0.0463942 0.6123724), wk = 0.0039526 k( 63) = ( 0.4642857 0.0618590 0.6123724), wk = 0.0039526 k( 64) = ( 0.4553571 0.0773237 0.6123724), wk = 0.0039526 k( 65) = ( 0.4464286 0.0927884 0.6123724), wk = 0.0039526 k( 66) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0039526 k( 67) = ( 0.4285714 0.1237179 0.6123724), wk = 0.0039526 k( 68) = ( 0.4196429 0.1391826 0.6123724), wk = 0.0039526 k( 69) = ( 0.4107143 0.1546474 0.6123724), wk = 0.0039526 k( 70) = ( 0.4017857 0.1701121 0.6123724), wk = 0.0039526 k( 71) = ( 0.3928571 0.1855769 0.6123724), wk = 0.0039526 k( 72) = ( 0.3839286 0.2010416 0.6123724), wk = 0.0039526 k( 73) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0039526 k( 74) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0039526 k( 75) = ( 0.3656250 0.2110937 0.5970631), wk = 0.0039526 k( 76) = ( 0.3562500 0.2056810 0.5817538), wk = 0.0039526 k( 77) = ( 0.3468750 0.2002684 0.5664445), wk = 0.0039526 k( 78) = ( 0.3375000 0.1948557 0.5511352), wk = 0.0039526 k( 79) = ( 0.3281250 0.1894431 0.5358259), wk = 0.0039526 k( 80) = ( 0.3187500 0.1840304 0.5205166), wk = 0.0039526 k( 81) = ( 0.3093750 0.1786177 0.5052073), wk = 0.0039526 k( 82) = ( 0.3000000 0.1732051 0.4898979), wk = 0.0039526 k( 83) = ( 0.2906250 0.1677924 0.4745886), wk = 0.0039526 k( 84) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0039526 k( 85) = ( 0.2718750 0.1569671 0.4439700), wk = 0.0039526 k( 86) = ( 0.2625000 0.1515544 0.4286607), wk = 0.0039526 k( 87) = ( 0.2531250 0.1461418 0.4133514), wk = 0.0039526 k( 88) = ( 0.2437500 0.1407291 0.3980421), wk = 0.0039526 k( 89) = ( 0.2343750 0.1353165 0.3827328), wk = 0.0039526 k( 90) = ( 0.2250000 0.1299038 0.3674235), wk = 0.0039526 k( 91) = ( 0.2156250 0.1244912 0.3521142), wk = 0.0039526 k( 92) = ( 0.2062500 0.1190785 0.3368048), wk = 0.0039526 k( 93) = ( 0.1968750 0.1136658 0.3214955), wk = 0.0039526 k( 94) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0039526 k( 95) = ( 0.1781250 0.1028405 0.2908769), wk = 0.0039526 k( 96) = ( 0.1687500 0.0974279 0.2755676), wk = 0.0039526 k( 97) = ( 0.1593750 0.0920152 0.2602583), wk = 0.0039526 k( 98) = ( 0.1500000 0.0866025 0.2449490), wk = 0.0039526 k( 99) = ( 0.1406250 0.0811899 0.2296397), wk = 0.0039526 k( 100) = ( 0.1312500 0.0757772 0.2143304), wk = 0.0039526 k( 101) = ( 0.1218750 0.0703646 0.1990210), wk = 0.0039526 k( 102) = ( 0.1125000 0.0649519 0.1837117), wk = 0.0039526 k( 103) = ( 0.1031250 0.0595392 0.1684024), wk = 0.0039526 k( 104) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0039526 k( 105) = ( 0.0843750 0.0487139 0.1377838), wk = 0.0039526 k( 106) = ( 0.0750000 0.0433013 0.1224745), wk = 0.0039526 k( 107) = ( 0.0656250 0.0378886 0.1071652), wk = 0.0039526 k( 108) = ( 0.0562500 0.0324760 0.0918559), wk = 0.0039526 k( 109) = ( 0.0468750 0.0270633 0.0765466), wk = 0.0039526 k( 110) = ( 0.0375000 0.0216506 0.0612372), wk = 0.0039526 k( 111) = ( 0.0281250 0.0162380 0.0459279), wk = 0.0039526 k( 112) = ( 0.0187500 0.0108253 0.0306186), wk = 0.0039526 k( 113) = ( 0.0093750 0.0054127 0.0153093), wk = 0.0039526 k( 114) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039526 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039526 k( 116) = ( 0.0156250 0.0090211 0.0063789), wk = 0.0039526 k( 117) = ( 0.0312500 0.0180422 0.0127578), wk = 0.0039526 k( 118) = ( 0.0468750 0.0270633 0.0191366), wk = 0.0039526 k( 119) = ( 0.0625000 0.0360844 0.0255155), wk = 0.0039526 k( 120) = ( 0.0781250 0.0451055 0.0318944), wk = 0.0039526 k( 121) = ( 0.0937500 0.0541266 0.0382733), wk = 0.0039526 k( 122) = ( 0.1093750 0.0631477 0.0446522), wk = 0.0039526 k( 123) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0039526 k( 124) = ( 0.1406250 0.0811899 0.0574099), wk = 0.0039526 k( 125) = ( 0.1562500 0.0902110 0.0637888), wk = 0.0039526 k( 126) = ( 0.1718750 0.0992321 0.0701677), wk = 0.0039526 k( 127) = ( 0.1875000 0.1082532 0.0765466), wk = 0.0039526 k( 128) = ( 0.2031250 0.1172743 0.0829254), wk = 0.0039526 k( 129) = ( 0.2187500 0.1262954 0.0893043), wk = 0.0039526 k( 130) = ( 0.2343750 0.1353165 0.0956832), wk = 0.0039526 k( 131) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0039526 k( 132) = ( 0.2656250 0.1533587 0.1084410), wk = 0.0039526 k( 133) = ( 0.2812500 0.1623798 0.1148198), wk = 0.0039526 k( 134) = ( 0.2968750 0.1714009 0.1211987), wk = 0.0039526 k( 135) = ( 0.3125000 0.1804220 0.1275776), wk = 0.0039526 k( 136) = ( 0.3281250 0.1894431 0.1339565), wk = 0.0039526 k( 137) = ( 0.3437500 0.1984642 0.1403353), wk = 0.0039526 k( 138) = ( 0.3593750 0.2074853 0.1467142), wk = 0.0039526 k( 139) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0039526 k( 140) = ( 0.3906250 0.2255274 0.1594720), wk = 0.0039526 k( 141) = ( 0.4062500 0.2345485 0.1658509), wk = 0.0039526 k( 142) = ( 0.4218750 0.2435696 0.1722297), wk = 0.0039526 k( 143) = ( 0.4375000 0.2525907 0.1786086), wk = 0.0039526 k( 144) = ( 0.4531250 0.2616118 0.1849875), wk = 0.0039526 k( 145) = ( 0.4687500 0.2706329 0.1913664), wk = 0.0039526 k( 146) = ( 0.4843750 0.2796540 0.1977453), wk = 0.0039526 k( 147) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0039526 k( 148) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0039526 k( 149) = ( 0.5054348 0.2729863 0.2129991), wk = 0.0039526 k( 150) = ( 0.5108696 0.2572974 0.2218741), wk = 0.0039526 k( 151) = ( 0.5163043 0.2416085 0.2307490), wk = 0.0039526 k( 152) = ( 0.5217391 0.2259197 0.2396240), wk = 0.0039526 k( 153) = ( 0.5271739 0.2102308 0.2484990), wk = 0.0039526 k( 154) = ( 0.5326087 0.1945419 0.2573739), wk = 0.0039526 k( 155) = ( 0.5380435 0.1788531 0.2662489), wk = 0.0039526 k( 156) = ( 0.5434783 0.1631642 0.2751238), wk = 0.0039526 k( 157) = ( 0.5489130 0.1474753 0.2839988), wk = 0.0039526 k( 158) = ( 0.5543478 0.1317865 0.2928738), wk = 0.0039526 k( 159) = ( 0.5597826 0.1160976 0.3017487), wk = 0.0039526 k( 160) = ( 0.5652174 0.1004087 0.3106237), wk = 0.0039526 k( 161) = ( 0.5706522 0.0847199 0.3194987), wk = 0.0039526 k( 162) = ( 0.5760870 0.0690310 0.3283736), wk = 0.0039526 k( 163) = ( 0.5815217 0.0533421 0.3372486), wk = 0.0039526 k( 164) = ( 0.5869565 0.0376533 0.3461235), wk = 0.0039526 k( 165) = ( 0.5923913 0.0219644 0.3549985), wk = 0.0039526 k( 166) = ( 0.5978261 0.0062755 0.3638735), wk = 0.0039526 k( 167) = ( 0.6032609 -0.0094133 0.3727484), wk = 0.0039526 k( 168) = ( 0.6086957 -0.0251022 0.3816234), wk = 0.0039526 k( 169) = ( 0.6141304 -0.0407910 0.3904984), wk = 0.0039526 k( 170) = ( 0.6195652 -0.0564799 0.3993733), wk = 0.0039526 k( 171) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0039526 k( 172) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0039526 k( 173) = ( 0.6160714 -0.0670139 0.4228286), wk = 0.0039526 k( 174) = ( 0.6071429 -0.0618590 0.4374089), wk = 0.0039526 k( 175) = ( 0.5982143 -0.0567040 0.4519892), wk = 0.0039526 k( 176) = ( 0.5892857 -0.0515491 0.4665695), wk = 0.0039526 k( 177) = ( 0.5803571 -0.0463942 0.4811498), wk = 0.0039526 k( 178) = ( 0.5714286 -0.0412393 0.4957301), wk = 0.0039526 k( 179) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0039526 k( 180) = ( 0.5535714 -0.0309295 0.5248907), wk = 0.0039526 k( 181) = ( 0.5446429 -0.0257746 0.5394710), wk = 0.0039526 k( 182) = ( 0.5357143 -0.0206197 0.5540512), wk = 0.0039526 k( 183) = ( 0.5267857 -0.0154647 0.5686316), wk = 0.0039526 k( 184) = ( 0.5178571 -0.0103098 0.5832118), wk = 0.0039526 k( 185) = ( 0.5089286 -0.0051549 0.5977921), wk = 0.0039526 k( 186) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0039526 k( 187) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0039526 k( 188) = ( 0.5000000 0.0106917 0.5972521), wk = 0.0039526 k( 189) = ( 0.5000000 0.0213833 0.5821318), wk = 0.0039526 k( 190) = ( 0.5000000 0.0320750 0.5670115), wk = 0.0039526 k( 191) = ( 0.5000000 0.0427667 0.5518912), wk = 0.0039526 k( 192) = ( 0.5000000 0.0534584 0.5367709), wk = 0.0039526 k( 193) = ( 0.5000000 0.0641500 0.5216506), wk = 0.0039526 k( 194) = ( 0.5000000 0.0748417 0.5065303), wk = 0.0039526 k( 195) = ( 0.5000000 0.0855334 0.4914100), wk = 0.0039526 k( 196) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0039526 k( 197) = ( 0.5000000 0.1069167 0.4611694), wk = 0.0039526 k( 198) = ( 0.5000000 0.1176084 0.4460491), wk = 0.0039526 k( 199) = ( 0.5000000 0.1283001 0.4309288), wk = 0.0039526 k( 200) = ( 0.5000000 0.1389917 0.4158084), wk = 0.0039526 k( 201) = ( 0.5000000 0.1496834 0.4006881), wk = 0.0039526 k( 202) = ( 0.5000000 0.1603751 0.3855678), wk = 0.0039526 k( 203) = ( 0.5000000 0.1710667 0.3704475), wk = 0.0039526 k( 204) = ( 0.5000000 0.1817584 0.3553272), wk = 0.0039526 k( 205) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0039526 k( 206) = ( 0.5000000 0.2031418 0.3250866), wk = 0.0039526 k( 207) = ( 0.5000000 0.2138334 0.3099663), wk = 0.0039526 k( 208) = ( 0.5000000 0.2245251 0.2948460), wk = 0.0039526 k( 209) = ( 0.5000000 0.2352168 0.2797257), wk = 0.0039526 k( 210) = ( 0.5000000 0.2459084 0.2646054), wk = 0.0039526 k( 211) = ( 0.5000000 0.2566001 0.2494851), wk = 0.0039526 k( 212) = ( 0.5000000 0.2672918 0.2343648), wk = 0.0039526 k( 213) = ( 0.5000000 0.2779835 0.2192445), wk = 0.0039526 k( 214) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0039526 k( 215) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0039526 k( 216) = ( 0.4945652 0.2855374 0.2218741), wk = 0.0039526 k( 217) = ( 0.4891304 0.2823996 0.2396240), wk = 0.0039526 k( 218) = ( 0.4836956 0.2792618 0.2573739), wk = 0.0039526 k( 219) = ( 0.4782609 0.2761240 0.2751238), wk = 0.0039526 k( 220) = ( 0.4728261 0.2729863 0.2928738), wk = 0.0039526 k( 221) = ( 0.4673913 0.2698485 0.3106237), wk = 0.0039526 k( 222) = ( 0.4619565 0.2667107 0.3283736), wk = 0.0039526 k( 223) = ( 0.4565217 0.2635729 0.3461235), wk = 0.0039526 k( 224) = ( 0.4510870 0.2604352 0.3638735), wk = 0.0039526 k( 225) = ( 0.4456522 0.2572974 0.3816234), wk = 0.0039526 k( 226) = ( 0.4402174 0.2541596 0.3993733), wk = 0.0039526 k( 227) = ( 0.4347826 0.2510219 0.4171232), wk = 0.0039526 k( 228) = ( 0.4293478 0.2478841 0.4348732), wk = 0.0039526 k( 229) = ( 0.4239130 0.2447463 0.4526231), wk = 0.0039526 k( 230) = ( 0.4184783 0.2416085 0.4703730), wk = 0.0039526 k( 231) = ( 0.4130435 0.2384708 0.4881230), wk = 0.0039526 k( 232) = ( 0.4076087 0.2353330 0.5058729), wk = 0.0039526 k( 233) = ( 0.4021739 0.2321952 0.5236228), wk = 0.0039526 k( 234) = ( 0.3967391 0.2290574 0.5413727), wk = 0.0039526 k( 235) = ( 0.3913044 0.2259197 0.5591227), wk = 0.0039526 k( 236) = ( 0.3858696 0.2227819 0.5768726), wk = 0.0039526 k( 237) = ( 0.3804348 0.2196441 0.5946225), wk = 0.0039526 k( 238) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0039526 k( 239) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0039526 k( 240) = ( 0.6160714 -0.0876335 0.4082483), wk = 0.0039526 k( 241) = ( 0.6071429 -0.1030983 0.4082483), wk = 0.0039526 k( 242) = ( 0.5982143 -0.1185630 0.4082483), wk = 0.0039526 k( 243) = ( 0.5892857 -0.1340277 0.4082483), wk = 0.0039526 k( 244) = ( 0.5803571 -0.1494925 0.4082483), wk = 0.0039526 k( 245) = ( 0.5714286 -0.1649572 0.4082483), wk = 0.0039526 k( 246) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0039526 k( 247) = ( 0.5535714 -0.1958867 0.4082483), wk = 0.0039526 k( 248) = ( 0.5446429 -0.2113514 0.4082483), wk = 0.0039526 k( 249) = ( 0.5357143 -0.2268162 0.4082483), wk = 0.0039526 k( 250) = ( 0.5267857 -0.2422809 0.4082483), wk = 0.0039526 k( 251) = ( 0.5178571 -0.2577456 0.4082483), wk = 0.0039526 k( 252) = ( 0.5089286 -0.2732104 0.4082483), wk = 0.0039526 k( 253) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0039526 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039526 k( 2) = ( 0.0135135 -0.0000000 0.0135135), wk = 0.0039526 k( 3) = ( 0.0270270 0.0000000 0.0270270), wk = 0.0039526 k( 4) = ( 0.0405405 -0.0000000 0.0405405), wk = 0.0039526 k( 5) = ( 0.0540540 0.0000000 0.0540541), wk = 0.0039526 k( 6) = ( 0.0675676 0.0000000 0.0675676), wk = 0.0039526 k( 7) = ( 0.0810811 -0.0000000 0.0810811), wk = 0.0039526 k( 8) = ( 0.0945946 0.0000000 0.0945946), wk = 0.0039526 k( 9) = ( 0.1081081 0.0000000 0.1081081), wk = 0.0039526 k( 10) = ( 0.1216216 -0.0000000 0.1216216), wk = 0.0039526 k( 11) = ( 0.1351351 0.0000000 0.1351351), wk = 0.0039526 k( 12) = ( 0.1486486 -0.0000000 0.1486487), wk = 0.0039526 k( 13) = ( 0.1621622 -0.0000000 0.1621622), wk = 0.0039526 k( 14) = ( 0.1756757 -0.0000000 0.1756757), wk = 0.0039526 k( 15) = ( 0.1891892 0.0000000 0.1891892), wk = 0.0039526 k( 16) = ( 0.2027027 -0.0000000 0.2027027), wk = 0.0039526 k( 17) = ( 0.2162162 0.0000000 0.2162162), wk = 0.0039526 k( 18) = ( 0.2297297 -0.0000000 0.2297297), wk = 0.0039526 k( 19) = ( 0.2432432 -0.0000000 0.2432432), wk = 0.0039526 k( 20) = ( 0.2567568 0.0000000 0.2567568), wk = 0.0039526 k( 21) = ( 0.2702703 -0.0000000 0.2702703), wk = 0.0039526 k( 22) = ( 0.2837838 0.0000000 0.2837838), wk = 0.0039526 k( 23) = ( 0.2972973 -0.0000000 0.2972973), wk = 0.0039526 k( 24) = ( 0.3108108 -0.0000000 0.3108108), wk = 0.0039526 k( 25) = ( 0.3243243 -0.0000000 0.3243243), wk = 0.0039526 k( 26) = ( 0.3378378 -0.0000000 0.3378378), wk = 0.0039526 k( 27) = ( 0.3513514 -0.0000000 0.3513513), wk = 0.0039526 k( 28) = ( 0.3648649 -0.0000000 0.3648649), wk = 0.0039526 k( 29) = ( 0.3783784 0.0000000 0.3783784), wk = 0.0039526 k( 30) = ( 0.3918919 0.0000000 0.3918919), wk = 0.0039526 k( 31) = ( 0.4054054 0.0000000 0.4054054), wk = 0.0039526 k( 32) = ( 0.4189189 0.0000000 0.4189189), wk = 0.0039526 k( 33) = ( 0.4324324 -0.0000000 0.4324324), wk = 0.0039526 k( 34) = ( 0.4459459 -0.0000000 0.4459459), wk = 0.0039526 k( 35) = ( 0.4594595 -0.0000000 0.4594595), wk = 0.0039526 k( 36) = ( 0.4729730 0.0000000 0.4729730), wk = 0.0039526 k( 37) = ( 0.4864865 0.0000000 0.4864865), wk = 0.0039526 k( 38) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0039526 k( 39) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0039526 k( 40) = ( 0.5000000 0.0131579 0.5131579), wk = 0.0039526 k( 41) = ( 0.5000000 0.0263158 0.5263158), wk = 0.0039526 k( 42) = ( 0.5000000 0.0394737 0.5394737), wk = 0.0039526 k( 43) = ( 0.5000000 0.0526316 0.5526316), wk = 0.0039526 k( 44) = ( 0.5000000 0.0657895 0.5657895), wk = 0.0039526 k( 45) = ( 0.5000000 0.0789474 0.5789474), wk = 0.0039526 k( 46) = ( 0.5000000 0.0921053 0.5921053), wk = 0.0039526 k( 47) = ( 0.5000000 0.1052632 0.6052632), wk = 0.0039526 k( 48) = ( 0.5000000 0.1184210 0.6184211), wk = 0.0039526 k( 49) = ( 0.5000000 0.1315789 0.6315789), wk = 0.0039526 k( 50) = ( 0.5000000 0.1447368 0.6447368), wk = 0.0039526 k( 51) = ( 0.5000000 0.1578947 0.6578947), wk = 0.0039526 k( 52) = ( 0.5000000 0.1710526 0.6710526), wk = 0.0039526 k( 53) = ( 0.5000000 0.1842105 0.6842105), wk = 0.0039526 k( 54) = ( 0.5000000 0.1973684 0.6973684), wk = 0.0039526 k( 55) = ( 0.5000000 0.2105263 0.7105263), wk = 0.0039526 k( 56) = ( 0.5000000 0.2236842 0.7236842), wk = 0.0039526 k( 57) = ( 0.5000000 0.2368421 0.7368421), wk = 0.0039526 k( 58) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0039526 k( 59) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0039526 k( 60) = ( 0.4910714 0.2589286 0.7500000), wk = 0.0039526 k( 61) = ( 0.4821429 0.2678571 0.7500000), wk = 0.0039526 k( 62) = ( 0.4732143 0.2767857 0.7500000), wk = 0.0039526 k( 63) = ( 0.4642857 0.2857143 0.7500000), wk = 0.0039526 k( 64) = ( 0.4553571 0.2946429 0.7500000), wk = 0.0039526 k( 65) = ( 0.4464286 0.3035714 0.7500000), wk = 0.0039526 k( 66) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0039526 k( 67) = ( 0.4285714 0.3214286 0.7500000), wk = 0.0039526 k( 68) = ( 0.4196429 0.3303571 0.7500000), wk = 0.0039526 k( 69) = ( 0.4107143 0.3392857 0.7500000), wk = 0.0039526 k( 70) = ( 0.4017857 0.3482143 0.7500000), wk = 0.0039526 k( 71) = ( 0.3928571 0.3571429 0.7500000), wk = 0.0039526 k( 72) = ( 0.3839286 0.3660714 0.7500000), wk = 0.0039526 k( 73) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0039526 k( 74) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0039526 k( 75) = ( 0.3656250 0.3656250 0.7312500), wk = 0.0039526 k( 76) = ( 0.3562500 0.3562500 0.7125000), wk = 0.0039526 k( 77) = ( 0.3468750 0.3468750 0.6937500), wk = 0.0039526 k( 78) = ( 0.3375000 0.3375000 0.6750000), wk = 0.0039526 k( 79) = ( 0.3281250 0.3281250 0.6562500), wk = 0.0039526 k( 80) = ( 0.3187500 0.3187500 0.6375000), wk = 0.0039526 k( 81) = ( 0.3093750 0.3093750 0.6187500), wk = 0.0039526 k( 82) = ( 0.3000000 0.3000000 0.6000000), wk = 0.0039526 k( 83) = ( 0.2906250 0.2906250 0.5812500), wk = 0.0039526 k( 84) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0039526 k( 85) = ( 0.2718750 0.2718750 0.5437500), wk = 0.0039526 k( 86) = ( 0.2625000 0.2625000 0.5250000), wk = 0.0039526 k( 87) = ( 0.2531250 0.2531250 0.5062500), wk = 0.0039526 k( 88) = ( 0.2437500 0.2437500 0.4875000), wk = 0.0039526 k( 89) = ( 0.2343750 0.2343750 0.4687500), wk = 0.0039526 k( 90) = ( 0.2250000 0.2250000 0.4500000), wk = 0.0039526 k( 91) = ( 0.2156250 0.2156250 0.4312500), wk = 0.0039526 k( 92) = ( 0.2062500 0.2062500 0.4125000), wk = 0.0039526 k( 93) = ( 0.1968750 0.1968750 0.3937500), wk = 0.0039526 k( 94) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0039526 k( 95) = ( 0.1781250 0.1781250 0.3562500), wk = 0.0039526 k( 96) = ( 0.1687500 0.1687500 0.3375000), wk = 0.0039526 k( 97) = ( 0.1593750 0.1593750 0.3187500), wk = 0.0039526 k( 98) = ( 0.1500000 0.1500000 0.3000000), wk = 0.0039526 k( 99) = ( 0.1406250 0.1406250 0.2812500), wk = 0.0039526 k( 100) = ( 0.1312500 0.1312500 0.2625000), wk = 0.0039526 k( 101) = ( 0.1218750 0.1218750 0.2437500), wk = 0.0039526 k( 102) = ( 0.1125000 0.1125000 0.2250000), wk = 0.0039526 k( 103) = ( 0.1031250 0.1031250 0.2062500), wk = 0.0039526 k( 104) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0039526 k( 105) = ( 0.0843750 0.0843750 0.1687500), wk = 0.0039526 k( 106) = ( 0.0750000 0.0750000 0.1500000), wk = 0.0039526 k( 107) = ( 0.0656250 0.0656250 0.1312500), wk = 0.0039526 k( 108) = ( 0.0562500 0.0562500 0.1125000), wk = 0.0039526 k( 109) = ( 0.0468750 0.0468750 0.0937500), wk = 0.0039526 k( 110) = ( 0.0375000 0.0375000 0.0750000), wk = 0.0039526 k( 111) = ( 0.0281250 0.0281250 0.0562500), wk = 0.0039526 k( 112) = ( 0.0187500 0.0187500 0.0375000), wk = 0.0039526 k( 113) = ( 0.0093750 0.0093750 0.0187500), wk = 0.0039526 k( 114) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039526 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039526 k( 116) = ( 0.0156250 0.0156250 0.0156250), wk = 0.0039526 k( 117) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0039526 k( 118) = ( 0.0468750 0.0468750 0.0468750), wk = 0.0039526 k( 119) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0039526 k( 120) = ( 0.0781250 0.0781250 0.0781250), wk = 0.0039526 k( 121) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0039526 k( 122) = ( 0.1093750 0.1093750 0.1093750), wk = 0.0039526 k( 123) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0039526 k( 124) = ( 0.1406250 0.1406250 0.1406250), wk = 0.0039526 k( 125) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0039526 k( 126) = ( 0.1718750 0.1718750 0.1718750), wk = 0.0039526 k( 127) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0039526 k( 128) = ( 0.2031250 0.2031250 0.2031250), wk = 0.0039526 k( 129) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0039526 k( 130) = ( 0.2343750 0.2343750 0.2343750), wk = 0.0039526 k( 131) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039526 k( 132) = ( 0.2656250 0.2656250 0.2656250), wk = 0.0039526 k( 133) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0039526 k( 134) = ( 0.2968750 0.2968750 0.2968750), wk = 0.0039526 k( 135) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0039526 k( 136) = ( 0.3281250 0.3281250 0.3281250), wk = 0.0039526 k( 137) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0039526 k( 138) = ( 0.3593750 0.3593750 0.3593750), wk = 0.0039526 k( 139) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0039526 k( 140) = ( 0.3906250 0.3906250 0.3906250), wk = 0.0039526 k( 141) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0039526 k( 142) = ( 0.4218750 0.4218750 0.4218750), wk = 0.0039526 k( 143) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0039526 k( 144) = ( 0.4531250 0.4531250 0.4531250), wk = 0.0039526 k( 145) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0039526 k( 146) = ( 0.4843750 0.4843750 0.4843750), wk = 0.0039526 k( 147) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0039526 k( 148) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0039526 k( 149) = ( 0.5054348 0.4891304 0.5054348), wk = 0.0039526 k( 150) = ( 0.5108696 0.4782609 0.5108696), wk = 0.0039526 k( 151) = ( 0.5163043 0.4673913 0.5163043), wk = 0.0039526 k( 152) = ( 0.5217391 0.4565217 0.5217391), wk = 0.0039526 k( 153) = ( 0.5271739 0.4456522 0.5271739), wk = 0.0039526 k( 154) = ( 0.5326087 0.4347826 0.5326087), wk = 0.0039526 k( 155) = ( 0.5380435 0.4239130 0.5380435), wk = 0.0039526 k( 156) = ( 0.5434783 0.4130435 0.5434783), wk = 0.0039526 k( 157) = ( 0.5489130 0.4021739 0.5489130), wk = 0.0039526 k( 158) = ( 0.5543478 0.3913043 0.5543478), wk = 0.0039526 k( 159) = ( 0.5597826 0.3804348 0.5597826), wk = 0.0039526 k( 160) = ( 0.5652174 0.3695652 0.5652174), wk = 0.0039526 k( 161) = ( 0.5706522 0.3586956 0.5706522), wk = 0.0039526 k( 162) = ( 0.5760870 0.3478261 0.5760870), wk = 0.0039526 k( 163) = ( 0.5815217 0.3369565 0.5815217), wk = 0.0039526 k( 164) = ( 0.5869565 0.3260870 0.5869565), wk = 0.0039526 k( 165) = ( 0.5923913 0.3152174 0.5923913), wk = 0.0039526 k( 166) = ( 0.5978261 0.3043478 0.5978261), wk = 0.0039526 k( 167) = ( 0.6032609 0.2934783 0.6032609), wk = 0.0039526 k( 168) = ( 0.6086957 0.2826087 0.6086957), wk = 0.0039526 k( 169) = ( 0.6141304 0.2717391 0.6141304), wk = 0.0039526 k( 170) = ( 0.6195652 0.2608696 0.6195652), wk = 0.0039526 k( 171) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0039526 k( 172) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0039526 k( 173) = ( 0.6160714 0.2500000 0.6339286), wk = 0.0039526 k( 174) = ( 0.6071429 0.2500000 0.6428571), wk = 0.0039526 k( 175) = ( 0.5982143 0.2500000 0.6517857), wk = 0.0039526 k( 176) = ( 0.5892857 0.2500000 0.6607143), wk = 0.0039526 k( 177) = ( 0.5803571 0.2500000 0.6696429), wk = 0.0039526 k( 178) = ( 0.5714286 0.2500000 0.6785714), wk = 0.0039526 k( 179) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0039526 k( 180) = ( 0.5535714 0.2500000 0.6964286), wk = 0.0039526 k( 181) = ( 0.5446429 0.2500000 0.7053571), wk = 0.0039526 k( 182) = ( 0.5357143 0.2500000 0.7142857), wk = 0.0039526 k( 183) = ( 0.5267857 0.2500000 0.7232143), wk = 0.0039526 k( 184) = ( 0.5178571 0.2500000 0.7321429), wk = 0.0039526 k( 185) = ( 0.5089286 0.2500000 0.7410714), wk = 0.0039526 k( 186) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0039526 k( 187) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0039526 k( 188) = ( 0.5000000 0.2592593 0.7407407), wk = 0.0039526 k( 189) = ( 0.5000000 0.2685185 0.7314815), wk = 0.0039526 k( 190) = ( 0.5000000 0.2777778 0.7222222), wk = 0.0039526 k( 191) = ( 0.5000000 0.2870370 0.7129630), wk = 0.0039526 k( 192) = ( 0.5000000 0.2962963 0.7037037), wk = 0.0039526 k( 193) = ( 0.5000000 0.3055556 0.6944444), wk = 0.0039526 k( 194) = ( 0.5000000 0.3148148 0.6851852), wk = 0.0039526 k( 195) = ( 0.5000000 0.3240741 0.6759259), wk = 0.0039526 k( 196) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0039526 k( 197) = ( 0.5000000 0.3425926 0.6574074), wk = 0.0039526 k( 198) = ( 0.5000000 0.3518518 0.6481482), wk = 0.0039526 k( 199) = ( 0.5000000 0.3611111 0.6388889), wk = 0.0039526 k( 200) = ( 0.5000000 0.3703704 0.6296296), wk = 0.0039526 k( 201) = ( 0.5000000 0.3796296 0.6203704), wk = 0.0039526 k( 202) = ( 0.5000000 0.3888889 0.6111111), wk = 0.0039526 k( 203) = ( 0.5000000 0.3981481 0.6018519), wk = 0.0039526 k( 204) = ( 0.5000000 0.4074074 0.5925926), wk = 0.0039526 k( 205) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0039526 k( 206) = ( 0.5000000 0.4259259 0.5740741), wk = 0.0039526 k( 207) = ( 0.5000000 0.4351852 0.5648148), wk = 0.0039526 k( 208) = ( 0.5000000 0.4444444 0.5555556), wk = 0.0039526 k( 209) = ( 0.5000000 0.4537037 0.5462963), wk = 0.0039526 k( 210) = ( 0.5000000 0.4629630 0.5370370), wk = 0.0039526 k( 211) = ( 0.5000000 0.4722222 0.5277778), wk = 0.0039526 k( 212) = ( 0.5000000 0.4814815 0.5185185), wk = 0.0039526 k( 213) = ( 0.5000000 0.4907407 0.5092593), wk = 0.0039526 k( 214) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0039526 k( 215) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0039526 k( 216) = ( 0.4945652 0.4945652 0.5108696), wk = 0.0039526 k( 217) = ( 0.4891304 0.4891304 0.5217391), wk = 0.0039526 k( 218) = ( 0.4836956 0.4836956 0.5326087), wk = 0.0039526 k( 219) = ( 0.4782609 0.4782609 0.5434783), wk = 0.0039526 k( 220) = ( 0.4728261 0.4728261 0.5543478), wk = 0.0039526 k( 221) = ( 0.4673913 0.4673913 0.5652174), wk = 0.0039526 k( 222) = ( 0.4619565 0.4619565 0.5760870), wk = 0.0039526 k( 223) = ( 0.4565217 0.4565217 0.5869565), wk = 0.0039526 k( 224) = ( 0.4510870 0.4510870 0.5978261), wk = 0.0039526 k( 225) = ( 0.4456522 0.4456522 0.6086957), wk = 0.0039526 k( 226) = ( 0.4402174 0.4402174 0.6195652), wk = 0.0039526 k( 227) = ( 0.4347826 0.4347826 0.6304348), wk = 0.0039526 k( 228) = ( 0.4293478 0.4293478 0.6413043), wk = 0.0039526 k( 229) = ( 0.4239130 0.4239130 0.6521739), wk = 0.0039526 k( 230) = ( 0.4184783 0.4184783 0.6630435), wk = 0.0039526 k( 231) = ( 0.4130435 0.4130435 0.6739130), wk = 0.0039526 k( 232) = ( 0.4076087 0.4076087 0.6847826), wk = 0.0039526 k( 233) = ( 0.4021739 0.4021739 0.6956522), wk = 0.0039526 k( 234) = ( 0.3967391 0.3967391 0.7065217), wk = 0.0039526 k( 235) = ( 0.3913044 0.3913043 0.7173913), wk = 0.0039526 k( 236) = ( 0.3858696 0.3858696 0.7282609), wk = 0.0039526 k( 237) = ( 0.3804348 0.3804348 0.7391304), wk = 0.0039526 k( 238) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0039526 k( 239) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0039526 k( 240) = ( 0.6160714 0.2321429 0.6160714), wk = 0.0039526 k( 241) = ( 0.6071429 0.2142857 0.6071429), wk = 0.0039526 k( 242) = ( 0.5982143 0.1964286 0.5982143), wk = 0.0039526 k( 243) = ( 0.5892857 0.1785714 0.5892857), wk = 0.0039526 k( 244) = ( 0.5803571 0.1607143 0.5803571), wk = 0.0039526 k( 245) = ( 0.5714286 0.1428571 0.5714286), wk = 0.0039526 k( 246) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0039526 k( 247) = ( 0.5535714 0.1071429 0.5535714), wk = 0.0039526 k( 248) = ( 0.5446429 0.0892857 0.5446429), wk = 0.0039526 k( 249) = ( 0.5357143 0.0714286 0.5357143), wk = 0.0039526 k( 250) = ( 0.5267857 0.0535714 0.5267857), wk = 0.0039526 k( 251) = ( 0.5178571 0.0357143 0.5178571), wk = 0.0039526 k( 252) = ( 0.5089286 0.0178571 0.5089286), wk = 0.0039526 k( 253) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0039526 Dense grid: 73265 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 29123 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 158, 22) NL pseudopotentials 0.08 Mb ( 79, 68) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1527) G-vector shells 0.00 Mb ( 470) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 158, 88) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.05 Mb ( 68, 2, 22) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./RbSb.save/charge-density.dat Starting wfc are 24 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.2 secs Computing kpt #: 2 total cpu time spent up to now is 41.7 secs Computing kpt #: 3 total cpu time spent up to now is 42.3 secs Computing kpt #: 4 total cpu time spent up to now is 42.8 secs Computing kpt #: 5 total cpu time spent up to now is 43.3 secs Computing kpt #: 6 total cpu time spent up to now is 43.8 secs Computing kpt #: 7 total cpu time spent up to now is 44.3 secs Computing kpt #: 8 total cpu time spent up to now is 44.8 secs Computing kpt #: 9 total cpu time spent up to now is 45.3 secs Computing kpt #: 10 total cpu time spent up to now is 45.9 secs Computing kpt #: 11 total cpu time spent up to now is 46.4 secs Computing kpt #: 12 total cpu time spent up to now is 47.0 secs Computing kpt #: 13 total cpu time spent up to now is 47.6 secs Computing kpt #: 14 total cpu time spent up to now is 48.3 secs Computing kpt #: 15 total cpu time spent up to now is 49.1 secs Computing kpt #: 16 total cpu time spent up to now is 49.8 secs Computing kpt #: 17 total cpu time spent up to now is 50.3 secs Computing kpt #: 18 total cpu time spent up to now is 50.8 secs Computing kpt #: 19 total cpu time spent up to now is 51.4 secs Computing kpt #: 20 total cpu time spent up to now is 51.9 secs Computing kpt #: 21 total cpu time spent up to now is 52.4 secs Computing kpt #: 22 total cpu time spent up to now is 52.9 secs Computing kpt #: 23 total cpu time spent up to now is 53.4 secs Computing kpt #: 24 total cpu time spent up to now is 53.9 secs Computing kpt #: 25 total cpu time spent up to now is 54.3 secs Computing kpt #: 26 total cpu time spent up to now is 54.8 secs Computing kpt #: 27 total cpu time spent up to now is 55.3 secs Computing kpt #: 28 total cpu time spent up to now is 55.7 secs Computing kpt #: 29 total cpu time spent up to now is 56.2 secs Computing kpt #: 30 total cpu time spent up to now is 56.6 secs Computing kpt #: 31 total cpu time spent up to now is 57.1 secs Computing kpt #: 32 total cpu time spent up to now is 57.7 secs Computing kpt #: 33 total cpu time spent up to now is 58.3 secs Computing kpt #: 34 total cpu time spent up to now is 58.9 secs Computing kpt #: 35 total cpu time spent up to now is 59.6 secs Computing kpt #: 36 total cpu time spent up to now is 60.2 secs Computing kpt #: 37 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 61.4 secs Computing kpt #: 38 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 62.5 secs Computing kpt #: 39 total cpu time spent up to now is 63.7 secs Computing kpt #: 40 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 65.0 secs Computing kpt #: 41 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 66.4 secs Computing kpt #: 42 total cpu time spent up to now is 68.1 secs Computing kpt #: 43 total cpu time spent up to now is 69.0 secs Computing kpt #: 44 total cpu time spent up to now is 69.9 secs Computing kpt #: 45 total cpu time spent up to now is 70.9 secs Computing kpt #: 46 total cpu time spent up to now is 71.7 secs Computing kpt #: 47 total cpu time spent up to now is 72.4 secs Computing kpt #: 48 total cpu time spent up to now is 73.4 secs Computing kpt #: 49 total cpu time spent up to now is 74.0 secs Computing kpt #: 50 total cpu time spent up to now is 74.7 secs Computing kpt #: 51 total cpu time spent up to now is 75.5 secs Computing kpt #: 52 total cpu time spent up to now is 76.1 secs Computing kpt #: 53 total cpu time spent up to now is 76.6 secs Computing kpt #: 54 total cpu time spent up to now is 77.2 secs Computing kpt #: 55 total cpu time spent up to now is 78.1 secs Computing kpt #: 56 total cpu time spent up to now is 78.7 secs Computing kpt #: 57 total cpu time spent up to now is 79.3 secs Computing kpt #: 58 total cpu time spent up to now is 79.9 secs Computing kpt #: 59 total cpu time spent up to now is 80.7 secs Computing kpt #: 60 total cpu time spent up to now is 81.4 secs Computing kpt #: 61 total cpu time spent up to now is 82.0 secs Computing kpt #: 62 total cpu time spent up to now is 82.6 secs Computing kpt #: 63 total cpu time spent up to now is 83.2 secs Computing kpt #: 64 total cpu time spent up to now is 83.7 secs Computing kpt #: 65 total cpu time spent up to now is 84.2 secs Computing kpt #: 66 total cpu time spent up to now is 84.7 secs Computing kpt #: 67 total cpu time spent up to now is 85.2 secs Computing kpt #: 68 total cpu time spent up to now is 85.8 secs Computing kpt #: 69 total cpu time spent up to now is 86.4 secs Computing kpt #: 70 total cpu time spent up to now is 87.0 secs Computing kpt #: 71 total cpu time spent up to now is 87.6 secs Computing kpt #: 72 total cpu time spent up to now is 88.4 secs Computing kpt #: 73 total cpu time spent up to now is 89.4 secs Computing kpt #: 74 total cpu time spent up to now is 90.1 secs Computing kpt #: 75 total cpu time spent up to now is 91.0 secs Computing kpt #: 76 total cpu time spent up to now is 91.8 secs Computing kpt #: 77 total cpu time spent up to now is 92.7 secs Computing kpt #: 78 total cpu time spent up to now is 93.4 secs Computing kpt #: 79 total cpu time spent up to now is 94.1 secs Computing kpt #: 80 total cpu time spent up to now is 94.6 secs Computing kpt #: 81 total cpu time spent up to now is 95.2 secs Computing kpt #: 82 total cpu time spent up to now is 95.7 secs Computing kpt #: 83 total cpu time spent up to now is 96.3 secs Computing kpt #: 84 total cpu time spent up to now is 96.8 secs Computing kpt #: 85 total cpu time spent up to now is 97.4 secs Computing kpt #: 86 total cpu time spent up to now is 98.1 secs Computing kpt #: 87 total cpu time spent up to now is 98.7 secs Computing kpt #: 88 total cpu time spent up to now is 99.3 secs Computing kpt #: 89 total cpu time spent up to now is 99.9 secs Computing kpt #: 90 total cpu time spent up to now is 100.6 secs Computing kpt #: 91 total cpu time spent up to now is 101.3 secs Computing kpt #: 92 total cpu time spent up to now is 101.9 secs Computing kpt #: 93 total cpu time spent up to now is 102.5 secs Computing kpt #: 94 total cpu time spent up to now is 103.1 secs Computing kpt #: 95 total cpu time spent up to now is 103.7 secs Computing kpt #: 96 total cpu time spent up to now is 104.2 secs Computing kpt #: 97 total cpu time spent up to now is 104.9 secs Computing kpt #: 98 total cpu time spent up to now is 105.9 secs Computing kpt #: 99 total cpu time spent up to now is 106.4 secs Computing kpt #: 100 total cpu time spent up to now is 106.9 secs Computing kpt #: 101 total cpu time spent up to now is 107.5 secs Computing kpt #: 102 total cpu time spent up to now is 108.0 secs Computing kpt #: 103 total cpu time spent up to now is 108.6 secs Computing kpt #: 104 total cpu time spent up to now is 109.3 secs Computing kpt #: 105 total cpu time spent up to now is 109.8 secs Computing kpt #: 106 total cpu time spent up to now is 110.5 secs Computing kpt #: 107 total cpu time spent up to now is 111.2 secs Computing kpt #: 108 total cpu time spent up to now is 111.7 secs Computing kpt #: 109 total cpu time spent up to now is 112.2 secs Computing kpt #: 110 total cpu time spent up to now is 112.7 secs Computing kpt #: 111 total cpu time spent up to now is 113.2 secs Computing kpt #: 112 total cpu time spent up to now is 113.8 secs Computing kpt #: 113 total cpu time spent up to now is 114.3 secs Computing kpt #: 114 total cpu time spent up to now is 114.8 secs Computing kpt #: 115 total cpu time spent up to now is 115.3 secs Computing kpt #: 116 total cpu time spent up to now is 115.9 secs Computing kpt #: 117 total cpu time spent up to now is 116.4 secs Computing kpt #: 118 total cpu time spent up to now is 117.0 secs Computing kpt #: 119 total cpu time spent up to now is 117.5 secs Computing kpt #: 120 total cpu time spent up to now is 118.2 secs Computing kpt #: 121 total cpu time spent up to now is 118.8 secs Computing kpt #: 122 total cpu time spent up to now is 119.5 secs Computing kpt #: 123 total cpu time spent up to now is 120.1 secs Computing kpt #: 124 total cpu time spent up to now is 120.6 secs Computing kpt #: 125 total cpu time spent up to now is 121.1 secs Computing kpt #: 126 total cpu time spent up to now is 121.7 secs Computing kpt #: 127 total cpu time spent up to now is 122.2 secs Computing kpt #: 128 total cpu time spent up to now is 122.7 secs Computing kpt #: 129 total cpu time spent up to now is 123.3 secs Computing kpt #: 130 total cpu time spent up to now is 123.9 secs Computing kpt #: 131 total cpu time spent up to now is 124.5 secs Computing kpt #: 132 total cpu time spent up to now is 125.1 secs Computing kpt #: 133 total cpu time spent up to now is 125.7 secs Computing kpt #: 134 total cpu time spent up to now is 126.5 secs Computing kpt #: 135 total cpu time spent up to now is 127.3 secs Computing kpt #: 136 total cpu time spent up to now is 128.0 secs Computing kpt #: 137 total cpu time spent up to now is 128.7 secs Computing kpt #: 138 total cpu time spent up to now is 129.4 secs Computing kpt #: 139 total cpu time spent up to now is 130.2 secs Computing kpt #: 140 total cpu time spent up to now is 130.9 secs Computing kpt #: 141 total cpu time spent up to now is 131.5 secs Computing kpt #: 142 total cpu time spent up to now is 132.2 secs Computing kpt #: 143 total cpu time spent up to now is 133.1 secs Computing kpt #: 144 total cpu time spent up to now is 133.8 secs Computing kpt #: 145 total cpu time spent up to now is 134.5 secs Computing kpt #: 146 total cpu time spent up to now is 135.2 secs Computing kpt #: 147 total cpu time spent up to now is 135.8 secs Computing kpt #: 148 total cpu time spent up to now is 136.3 secs Computing kpt #: 149 total cpu time spent up to now is 137.4 secs Computing kpt #: 150 total cpu time spent up to now is 138.1 secs Computing kpt #: 151 total cpu time spent up to now is 138.8 secs Computing kpt #: 152 total cpu time spent up to now is 139.6 secs Computing kpt #: 153 total cpu time spent up to now is 140.4 secs Computing kpt #: 154 total cpu time spent up to now is 141.0 secs Computing kpt #: 155 total cpu time spent up to now is 141.7 secs Computing kpt #: 156 total cpu time spent up to now is 142.3 secs Computing kpt #: 157 total cpu time spent up to now is 143.1 secs Computing kpt #: 158 total cpu time spent up to now is 144.0 secs Computing kpt #: 159 total cpu time spent up to now is 144.6 secs Computing kpt #: 160 total cpu time spent up to now is 145.2 secs Computing kpt #: 161 total cpu time spent up to now is 145.8 secs Computing kpt #: 162 total cpu time spent up to now is 146.4 secs Computing kpt #: 163 total cpu time spent up to now is 147.0 secs Computing kpt #: 164 total cpu time spent up to now is 147.6 secs Computing kpt #: 165 total cpu time spent up to now is 148.4 secs Computing kpt #: 166 total cpu time spent up to now is 149.1 secs Computing kpt #: 167 total cpu time spent up to now is 149.7 secs Computing kpt #: 168 total cpu time spent up to now is 150.3 secs Computing kpt #: 169 total cpu time spent up to now is 151.4 secs Computing kpt #: 170 total cpu time spent up to now is 152.0 secs Computing kpt #: 171 total cpu time spent up to now is 152.7 secs Computing kpt #: 172 total cpu time spent up to now is 153.4 secs Computing kpt #: 173 total cpu time spent up to now is 154.1 secs Computing kpt #: 174 total cpu time spent up to now is 154.7 secs Computing kpt #: 175 total cpu time spent up to now is 155.3 secs Computing kpt #: 176 total cpu time spent up to now is 155.8 secs Computing kpt #: 177 total cpu time spent up to now is 156.3 secs Computing kpt #: 178 total cpu time spent up to now is 156.9 secs Computing kpt #: 179 total cpu time spent up to now is 157.4 secs Computing kpt #: 180 total cpu time spent up to now is 158.1 secs Computing kpt #: 181 total cpu time spent up to now is 158.7 secs Computing kpt #: 182 total cpu time spent up to now is 159.4 secs Computing kpt #: 183 total cpu time spent up to now is 159.9 secs Computing kpt #: 184 total cpu time spent up to now is 160.6 secs Computing kpt #: 185 total cpu time spent up to now is 161.2 secs Computing kpt #: 186 total cpu time spent up to now is 161.8 secs Computing kpt #: 187 total cpu time spent up to now is 162.5 secs Computing kpt #: 188 total cpu time spent up to now is 163.1 secs Computing kpt #: 189 total cpu time spent up to now is 163.9 secs Computing kpt #: 190 total cpu time spent up to now is 164.4 secs Computing kpt #: 191 total cpu time spent up to now is 164.9 secs Computing kpt #: 192 total cpu time spent up to now is 165.3 secs Computing kpt #: 193 total cpu time spent up to now is 165.8 secs Computing kpt #: 194 total cpu time spent up to now is 166.3 secs Computing kpt #: 195 total cpu time spent up to now is 166.8 secs Computing kpt #: 196 total cpu time spent up to now is 167.2 secs Computing kpt #: 197 total cpu time spent up to now is 167.8 secs Computing kpt #: 198 total cpu time spent up to now is 168.5 secs Computing kpt #: 199 total cpu time spent up to now is 169.2 secs Computing kpt #: 200 total cpu time spent up to now is 169.9 secs Computing kpt #: 201 total cpu time spent up to now is 170.5 secs Computing kpt #: 202 total cpu time spent up to now is 171.1 secs Computing kpt #: 203 total cpu time spent up to now is 171.6 secs Computing kpt #: 204 total cpu time spent up to now is 172.2 secs Computing kpt #: 205 total cpu time spent up to now is 172.8 secs Computing kpt #: 206 total cpu time spent up to now is 173.3 secs Computing kpt #: 207 total cpu time spent up to now is 173.9 secs Computing kpt #: 208 total cpu time spent up to now is 174.5 secs Computing kpt #: 209 total cpu time spent up to now is 175.4 secs Computing kpt #: 210 total cpu time spent up to now is 176.0 secs Computing kpt #: 211 total cpu time spent up to now is 176.9 secs Computing kpt #: 212 total cpu time spent up to now is 177.5 secs Computing kpt #: 213 total cpu time spent up to now is 178.3 secs Computing kpt #: 214 total cpu time spent up to now is 179.0 secs Computing kpt #: 215 total cpu time spent up to now is 179.6 secs Computing kpt #: 216 total cpu time spent up to now is 180.2 secs Computing kpt #: 217 total cpu time spent up to now is 181.0 secs Computing kpt #: 218 total cpu time spent up to now is 181.7 secs Computing kpt #: 219 total cpu time spent up to now is 182.3 secs Computing kpt #: 220 total cpu time spent up to now is 183.1 secs Computing kpt #: 221 total cpu time spent up to now is 183.9 secs Computing kpt #: 222 total cpu time spent up to now is 184.8 secs Computing kpt #: 223 total cpu time spent up to now is 185.6 secs Computing kpt #: 224 total cpu time spent up to now is 186.3 secs Computing kpt #: 225 total cpu time spent up to now is 186.9 secs Computing kpt #: 226 total cpu time spent up to now is 187.5 secs Computing kpt #: 227 total cpu time spent up to now is 188.1 secs Computing kpt #: 228 total cpu time spent up to now is 188.7 secs Computing kpt #: 229 total cpu time spent up to now is 189.3 secs Computing kpt #: 230 total cpu time spent up to now is 190.1 secs Computing kpt #: 231 total cpu time spent up to now is 191.1 secs Computing kpt #: 232 total cpu time spent up to now is 191.7 secs Computing kpt #: 233 total cpu time spent up to now is 192.4 secs Computing kpt #: 234 total cpu time spent up to now is 193.0 secs Computing kpt #: 235 total cpu time spent up to now is 193.6 secs Computing kpt #: 236 total cpu time spent up to now is 194.1 secs Computing kpt #: 237 total cpu time spent up to now is 194.7 secs Computing kpt #: 238 total cpu time spent up to now is 195.3 secs Computing kpt #: 239 total cpu time spent up to now is 195.9 secs Computing kpt #: 240 total cpu time spent up to now is 196.6 secs Computing kpt #: 241 total cpu time spent up to now is 197.3 secs Computing kpt #: 242 total cpu time spent up to now is 198.0 secs Computing kpt #: 243 total cpu time spent up to now is 198.6 secs Computing kpt #: 244 total cpu time spent up to now is 199.5 secs Computing kpt #: 245 total cpu time spent up to now is 200.2 secs Computing kpt #: 246 total cpu time spent up to now is 201.0 secs Computing kpt #: 247 total cpu time spent up to now is 201.8 secs Computing kpt #: 248 total cpu time spent up to now is 202.9 secs Computing kpt #: 249 total cpu time spent up to now is 203.8 secs Computing kpt #: 250 total cpu time spent up to now is 204.9 secs Computing kpt #: 251 total cpu time spent up to now is 205.9 secs Computing kpt #: 252 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 207.1 secs Computing kpt #: 253 total cpu time spent up to now is 208.2 secs ethr = 7.14E-11, avg # of iterations = 44.0 total cpu time spent up to now is 208.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3695 PWs) bands (ev): -26.7773 -26.7773 -11.4811 -11.4811 -10.6078 -10.6078 -10.6078 -10.6078 -7.5530 -7.5530 -0.1828 -0.1828 0.3831 0.3831 0.3831 0.3831 2.4714 2.4714 5.4977 5.4977 5.4977 5.4977 k = 0.0135-0.0078 0.0110 ( 3695 PWs) bands (ev): -26.7773 -26.7773 -11.4812 -11.4812 -10.6078 -10.6078 -10.6078 -10.6078 -7.5527 -7.5527 -0.1833 -0.1833 0.3814 0.3814 0.3830 0.3830 2.4762 2.4762 5.4895 5.4895 5.4990 5.4990 k = 0.0270-0.0156 0.0221 ( 3695 PWs) bands (ev): -26.7773 -26.7773 -11.4813 -11.4813 -10.6081 -10.6081 -10.6078 -10.6078 -7.5518 -7.5518 -0.1851 -0.1851 0.3763 0.3763 0.3828 0.3828 2.4904 2.4904 5.4654 5.4654 5.5027 5.5027 k = 0.0405-0.0234 0.0331 ( 3687 PWs) bands (ev): -26.7773 -26.7773 -11.4814 -11.4814 -10.6085 -10.6085 -10.6079 -10.6079 -7.5503 -7.5503 -0.1881 -0.1881 0.3681 0.3681 0.3825 0.3825 2.5138 2.5138 5.4274 5.4274 5.5088 5.5088 k = 0.0541-0.0312 0.0441 ( 3671 PWs) bands (ev): -26.7773 -26.7773 -11.4816 -11.4816 -10.6090 -10.6090 -10.6081 -10.6081 -7.5482 -7.5482 -0.1922 -0.1922 0.3571 0.3571 0.3821 0.3821 2.5461 2.5461 5.3782 5.3782 5.5175 5.5175 k = 0.0676-0.0390 0.0552 ( 3663 PWs) bands (ev): -26.7772 -26.7772 -11.4819 -11.4819 -10.6098 -10.6098 -10.6082 -10.6082 -7.5456 -7.5456 -0.1976 -0.1976 0.3437 0.3437 0.3815 0.3815 2.5867 2.5867 5.3202 5.3202 5.5285 5.5285 k = 0.0811-0.0468 0.0662 ( 3655 PWs) bands (ev): -26.7772 -26.7772 -11.4823 -11.4823 -10.6106 -10.6106 -10.6084 -10.6084 -7.5424 -7.5424 -0.2043 -0.2043 0.3285 0.3285 0.3808 0.3808 2.6352 2.6352 5.2559 5.2559 5.5420 5.5420 k = 0.0946-0.0546 0.0772 ( 3655 PWs) bands (ev): -26.7772 -26.7772 -11.4827 -11.4827 -10.6117 -10.6117 -10.6087 -10.6087 -7.5386 -7.5386 -0.2122 -0.2122 0.3120 0.3120 0.3801 0.3801 2.6907 2.6907 5.1872 5.1872 5.5579 5.5579 k = 0.1081-0.0624 0.0883 ( 3651 PWs) bands (ev): -26.7772 -26.7772 -11.4831 -11.4831 -10.6128 -10.6128 -10.6089 -10.6089 -7.5344 -7.5344 -0.2215 -0.2215 0.2948 0.2948 0.3792 0.3792 2.7527 2.7527 5.1158 5.1158 5.5762 5.5762 k = 0.1216-0.0702 0.0993 ( 3651 PWs) bands (ev): -26.7772 -26.7772 -11.4837 -11.4837 -10.6141 -10.6141 -10.6092 -10.6092 -7.5297 -7.5297 -0.2321 -0.2321 0.2772 0.2772 0.3783 0.3783 2.8205 2.8205 5.0431 5.0431 5.5970 5.5970 k = 0.1351-0.0780 0.1103 ( 3643 PWs) bands (ev): -26.7771 -26.7771 -11.4842 -11.4842 -10.6155 -10.6155 -10.6096 -10.6096 -7.5246 -7.5246 -0.2440 -0.2440 0.2597 0.2597 0.3773 0.3773 2.8934 2.8934 4.9702 4.9702 5.6200 5.6200 k = 0.1486-0.0858 0.1214 ( 3643 PWs) bands (ev): -26.7771 -26.7771 -11.4848 -11.4848 -10.6170 -10.6170 -10.6099 -10.6099 -7.5191 -7.5191 -0.2570 -0.2570 0.2428 0.2428 0.3763 0.3763 2.9704 2.9704 4.8983 4.8983 5.6454 5.6454 k = 0.1622-0.0936 0.1324 ( 3643 PWs) bands (ev): -26.7771 -26.7771 -11.4855 -11.4855 -10.6186 -10.6186 -10.6103 -10.6103 -7.5132 -7.5132 -0.2713 -0.2713 0.2267 0.2267 0.3752 0.3752 3.0509 3.0509 4.8283 4.8283 5.6731 5.6731 k = 0.1757-0.1014 0.1434 ( 3643 PWs) bands (ev): -26.7771 -26.7771 -11.4862 -11.4862 -10.6203 -10.6203 -10.6107 -10.6107 -7.5070 -7.5070 -0.2865 -0.2865 0.2115 0.2115 0.3741 0.3741 3.1338 3.1338 4.7612 4.7612 5.7029 5.7029 k = 0.1892-0.1092 0.1545 ( 3643 PWs) bands (ev): -26.7771 -26.7771 -11.4869 -11.4869 -10.6220 -10.6220 -10.6112 -10.6112 -7.5006 -7.5006 -0.3026 -0.3026 0.1975 0.1975 0.3729 0.3729 3.2180 3.2180 4.6982 4.6982 5.7347 5.7347 k = 0.2027-0.1170 0.1655 ( 3631 PWs) bands (ev): -26.7770 -26.7770 -11.4876 -11.4876 -10.6238 -10.6238 -10.6116 -10.6116 -7.4939 -7.4939 -0.3194 -0.3194 0.1847 0.1847 0.3718 0.3718 3.3021 3.3021 4.6403 4.6403 5.7302 5.7302 k = 0.2162-0.1248 0.1765 ( 3623 PWs) bands (ev): -26.7770 -26.7770 -11.4884 -11.4884 -10.6256 -10.6256 -10.6121 -10.6121 -7.4871 -7.4871 -0.3366 -0.3366 0.1731 0.1731 0.3707 0.3707 3.3844 3.3844 4.5891 4.5891 5.6449 5.6449 k = 0.2297-0.1326 0.1876 ( 3627 PWs) bands (ev): -26.7770 -26.7770 -11.4892 -11.4892 -10.6275 -10.6275 -10.6125 -10.6125 -7.4801 -7.4801 -0.3542 -0.3542 0.1628 0.1628 0.3696 0.3696 3.4625 3.4625 4.5464 4.5464 5.5608 5.5608 k = 0.2432-0.1404 0.1986 ( 3615 PWs) bands (ev): -26.7769 -26.7769 -11.4899 -11.4899 -10.6293 -10.6293 -10.6130 -10.6130 -7.4731 -7.4731 -0.3718 -0.3718 0.1535 0.1535 0.3685 0.3685 3.5338 3.5338 4.5144 4.5144 5.4803 5.4803 k = 0.2568-0.1482 0.2096 ( 3615 PWs) bands (ev): -26.7769 -26.7769 -11.4907 -11.4907 -10.6312 -10.6312 -10.6135 -10.6135 -7.4660 -7.4660 -0.3894 -0.3894 0.1454 0.1454 0.3675 0.3675 3.5948 3.5948 4.4951 4.4951 5.4051 5.4051 k = 0.2703-0.1560 0.2207 ( 3623 PWs) bands (ev): -26.7769 -26.7769 -11.4915 -11.4915 -10.6331 -10.6331 -10.6139 -10.6139 -7.4590 -7.4590 -0.4066 -0.4066 0.1382 0.1382 0.3665 0.3665 3.6426 3.6426 4.4902 4.4902 5.3372 5.3372 k = 0.2838-0.1638 0.2317 ( 3631 PWs) bands (ev): -26.7769 -26.7769 -11.4923 -11.4923 -10.6349 -10.6349 -10.6144 -10.6144 -7.4521 -7.4521 -0.4234 -0.4234 0.1319 0.1319 0.3656 0.3656 3.6751 3.6751 4.4993 4.4993 5.2796 5.2796 k = 0.2973-0.1716 0.2427 ( 3631 PWs) bands (ev): -26.7769 -26.7769 -11.4931 -11.4931 -10.6367 -10.6367 -10.6149 -10.6149 -7.4453 -7.4453 -0.4396 -0.4396 0.1265 0.1265 0.3647 0.3647 3.6921 3.6921 4.5186 4.5186 5.2362 5.2362 k = 0.3108-0.1794 0.2538 ( 3639 PWs) bands (ev): -26.7768 -26.7768 -11.4938 -11.4938 -10.6384 -10.6384 -10.6153 -10.6153 -7.4387 -7.4387 -0.4551 -0.4551 0.1217 0.1217 0.3639 0.3639 3.6958 3.6958 4.5411 4.5411 5.2122 5.2122 k = 0.3243-0.1872 0.2648 ( 3639 PWs) bands (ev): -26.7768 -26.7768 -11.4945 -11.4945 -10.6401 -10.6401 -10.6158 -10.6158 -7.4323 -7.4323 -0.4698 -0.4698 0.1176 0.1176 0.3632 0.3632 3.6893 3.6893 4.5580 4.5580 5.2136 5.2136 k = 0.3378-0.1951 0.2758 ( 3639 PWs) bands (ev): -26.7768 -26.7768 -11.4952 -11.4952 -10.6417 -10.6417 -10.6162 -10.6162 -7.4262 -7.4262 -0.4836 -0.4836 0.1141 0.1141 0.3625 0.3625 3.6758 3.6758 4.5628 4.5628 5.2437 5.2437 k = 0.3514-0.2029 0.2869 ( 3639 PWs) bands (ev): -26.7768 -26.7768 -11.4959 -11.4959 -10.6432 -10.6432 -10.6166 -10.6166 -7.4205 -7.4205 -0.4964 -0.4964 0.1111 0.1111 0.3619 0.3619 3.6581 3.6581 4.5538 4.5538 5.3012 5.3012 k = 0.3649-0.2107 0.2979 ( 3615 PWs) bands (ev): -26.7767 -26.7767 -11.4965 -11.4965 -10.6445 -10.6445 -10.6169 -10.6169 -7.4150 -7.4150 -0.5082 -0.5082 0.1086 0.1086 0.3613 0.3613 3.6382 3.6382 4.5341 4.5341 5.3811 5.3811 k = 0.3784-0.2185 0.3089 ( 3627 PWs) bands (ev): -26.7767 -26.7767 -11.4970 -11.4970 -10.6459 -10.6459 -10.6172 -10.6172 -7.4100 -7.4100 -0.5189 -0.5189 0.1064 0.1064 0.3608 0.3608 3.6177 3.6177 4.5079 4.5079 5.4775 5.4775 k = 0.3919-0.2263 0.3200 ( 3631 PWs) bands (ev): -26.7767 -26.7767 -11.4976 -11.4976 -10.6470 -10.6470 -10.6176 -10.6176 -7.4054 -7.4054 -0.5285 -0.5285 0.1046 0.1046 0.3604 0.3604 3.5976 3.5976 4.4790 4.4790 5.5852 5.5852 k = 0.4054-0.2341 0.3310 ( 3639 PWs) bands (ev): -26.7767 -26.7767 -11.4980 -11.4980 -10.6481 -10.6481 -10.6179 -10.6179 -7.4012 -7.4012 -0.5371 -0.5371 0.1031 0.1031 0.3600 0.3600 3.5787 3.5787 4.4499 4.4499 5.7002 5.7002 k = 0.4189-0.2419 0.3420 ( 3631 PWs) bands (ev): -26.7767 -26.7767 -11.4984 -11.4984 -10.6490 -10.6490 -10.6181 -10.6181 -7.3976 -7.3976 -0.5445 -0.5445 0.1019 0.1019 0.3597 0.3597 3.5616 3.5616 4.4224 4.4224 5.8195 5.8195 k = 0.4324-0.2497 0.3531 ( 3640 PWs) bands (ev): -26.7767 -26.7767 -11.4988 -11.4988 -10.6499 -10.6499 -10.6183 -10.6183 -7.3945 -7.3945 -0.5507 -0.5507 0.1009 0.1009 0.3594 0.3594 3.5466 3.5466 4.3978 4.3978 5.9398 5.9398 k = 0.4459-0.2575 0.3641 ( 3632 PWs) bands (ev): -26.7767 -26.7767 -11.4991 -11.4991 -10.6505 -10.6505 -10.6185 -10.6185 -7.3919 -7.3919 -0.5559 -0.5559 0.1001 0.1001 0.3592 0.3592 3.5341 3.5341 4.3768 4.3768 6.0573 6.0573 k = 0.4595-0.2653 0.3751 ( 3624 PWs) bands (ev): -26.7767 -26.7767 -11.4993 -11.4993 -10.6510 -10.6510 -10.6186 -10.6186 -7.3898 -7.3898 -0.5599 -0.5599 0.0995 0.0995 0.3590 0.3590 3.5241 3.5241 4.3601 4.3601 6.1650 6.1650 k = 0.4730-0.2731 0.3862 ( 3624 PWs) bands (ev): -26.7767 -26.7767 -11.4995 -11.4995 -10.6514 -10.6514 -10.6187 -10.6187 -7.3884 -7.3884 -0.5627 -0.5627 0.0991 0.0991 0.3589 0.3589 3.5169 3.5169 4.3479 4.3479 6.2420 6.2420 k = 0.4865-0.2809 0.3972 ( 3632 PWs) bands (ev): -26.7767 -26.7767 -11.4996 -11.4996 -10.6516 -10.6516 -10.6188 -10.6188 -7.3875 -7.3875 -0.5644 -0.5644 0.0989 0.0989 0.3588 0.3588 3.5126 3.5126 4.3405 4.3405 6.2657 6.2657 k = 0.5000-0.2887 0.4082 ( 3612 PWs) bands (ev): -26.7766 -26.7766 -11.4996 -11.4996 -10.6517 -10.6517 -10.6188 -10.6188 -7.3872 -7.3872 -0.5650 -0.5650 0.0988 0.0988 0.3588 0.3588 3.5111 3.5111 4.3380 4.3380 6.2690 6.2690 k = 0.5000-0.2887 0.4082 ( 3612 PWs) bands (ev): -26.7766 -26.7766 -11.4996 -11.4996 -10.6517 -10.6517 -10.6188 -10.6188 -7.3872 -7.3872 -0.5650 -0.5650 0.0988 0.0988 0.3588 0.3588 3.5111 3.5111 4.3380 4.3380 6.2690 6.2690 k = 0.5000-0.2735 0.4190 ( 3620 PWs) bands (ev): -26.7766 -26.7766 -11.5003 -11.4989 -10.6528 -10.6505 -10.6188 -10.6188 -7.3880 -7.3864 -0.5668 -0.5617 0.0956 0.1010 0.3571 0.3590 3.5125 3.5129 4.3378 4.3418 6.2461 6.2753 k = 0.5000-0.2583 0.4297 ( 3628 PWs) bands (ev): -26.7767 -26.7767 -11.5010 -11.4982 -10.6540 -10.6493 -10.6189 -10.6188 -7.3888 -7.3856 -0.5673 -0.5571 0.0914 0.1024 0.3538 0.3575 3.5168 3.5177 4.3412 4.3493 6.2132 6.2586 k = 0.5000-0.2431 0.4405 ( 3636 PWs) bands (ev): -26.7767 -26.7767 -11.5017 -11.4975 -10.6551 -10.6481 -10.6190 -10.6189 -7.3896 -7.3849 -0.5664 -0.5510 0.0862 0.1029 0.3492 0.3546 3.5242 3.5255 4.3482 4.3603 6.1745 6.2197 k = 0.5000-0.2279 0.4512 ( 3636 PWs) bands (ev): -26.7767 -26.7767 -11.5024 -11.4968 -10.6562 -10.6469 -10.6191 -10.6190 -7.3903 -7.3841 -0.5642 -0.5436 0.0800 0.1025 0.3432 0.3503 3.5343 3.5361 4.3585 4.3748 6.1324 6.1735 k = 0.5000-0.2127 0.4620 ( 3638 PWs) bands (ev): -26.7767 -26.7767 -11.5030 -11.4962 -10.6572 -10.6457 -10.6192 -10.6191 -7.3911 -7.3834 -0.5608 -0.5347 0.0726 0.1013 0.3362 0.3447 3.5471 3.5495 4.3721 4.3926 6.0880 6.1238 k = 0.5000-0.1975 0.4727 ( 3638 PWs) bands (ev): -26.7767 -26.7767 -11.5037 -11.4955 -10.6582 -10.6444 -10.6193 -10.6192 -7.3918 -7.3827 -0.5564 -0.5246 0.0642 0.0993 0.3283 0.3381 3.5623 3.5653 4.3885 4.4134 6.0422 6.0721 k = 0.5000-0.1823 0.4835 ( 3642 PWs) bands (ev): -26.7767 -26.7767 -11.5043 -11.4949 -10.6591 -10.6432 -10.6195 -10.6194 -7.3925 -7.3820 -0.5509 -0.5133 0.0547 0.0965 0.3199 0.3306 3.5796 3.5833 4.4076 4.4370 5.9956 6.0194 k = 0.5000-0.1671 0.4942 ( 3636 PWs) bands (ev): -26.7767 -26.7767 -11.5048 -11.4943 -10.6599 -10.6421 -10.6197 -10.6196 -7.3931 -7.3814 -0.5446 -0.5009 0.0440 0.0930 0.3111 0.3226 3.5985 3.6030 4.4289 4.4631 5.9489 5.9663 k = 0.5000-0.1519 0.5049 ( 3638 PWs) bands (ev): -26.7767 -26.7767 -11.5053 -11.4937 -10.6607 -10.6409 -10.6200 -10.6197 -7.3937 -7.3808 -0.5377 -0.4876 0.0322 0.0888 0.3022 0.3142 3.6188 3.6242 4.4521 4.4912 5.9025 5.9134 k = 0.5000-0.1367 0.5157 ( 3642 PWs) bands (ev): -26.7767 -26.7767 -11.5058 -11.4932 -10.6615 -10.6398 -10.6203 -10.6199 -7.3943 -7.3802 -0.5302 -0.4734 0.0195 0.0840 0.2936 0.3059 3.6400 3.6463 4.4767 4.5209 5.8571 5.8612 k = 0.5000-0.1215 0.5264 ( 3646 PWs) bands (ev): -26.7767 -26.7767 -11.5063 -11.4928 -10.6622 -10.6387 -10.6206 -10.6200 -7.3948 -7.3797 -0.5225 -0.4587 0.0060 0.0788 0.2853 0.2977 3.6614 3.6687 4.5020 4.5516 5.8105 5.8131 k = 0.5000-0.1064 0.5372 ( 3644 PWs) bands (ev): -26.7767 -26.7767 -11.5067 -11.4923 -10.6628 -10.6377 -10.6209 -10.6201 -7.3953 -7.3793 -0.5147 -0.4437 -0.0081 0.0733 0.2777 0.2900 3.6825 3.6908 4.5274 4.5826 5.7619 5.7713 k = 0.5000-0.0912 0.5479 ( 3648 PWs) bands (ev): -26.7767 -26.7767 -11.5070 -11.4920 -10.6633 -10.6367 -10.6213 -10.6202 -7.3957 -7.3789 -0.5072 -0.4288 -0.0223 0.0677 0.2709 0.2830 3.7027 3.7120 4.5522 4.6131 5.7162 5.7324 k = 0.5000-0.0760 0.5587 ( 3648 PWs) bands (ev): -26.7767 -26.7767 -11.5073 -11.4916 -10.6637 -10.6359 -10.6217 -10.6203 -7.3961 -7.3785 -0.5002 -0.4144 -0.0363 0.0623 0.2650 0.2769 3.7213 3.7317 4.5756 4.6421 5.6744 5.6972 k = 0.5000-0.0608 0.5694 ( 3656 PWs) bands (ev): -26.7767 -26.7767 -11.5076 -11.4914 -10.6641 -10.6351 -10.6220 -10.6204 -7.3963 -7.3783 -0.4939 -0.4011 -0.0493 0.0573 0.2601 0.2717 3.7377 3.7489 4.5966 4.6685 5.6376 5.6666 k = 0.5000-0.0456 0.5801 ( 3664 PWs) bands (ev): -26.7767 -26.7767 -11.5078 -11.4912 -10.6644 -10.6345 -10.6223 -10.6205 -7.3966 -7.3781 -0.4887 -0.3895 -0.0608 0.0530 0.2562 0.2676 3.7512 3.7632 4.6142 4.6910 5.6071 5.6414 k = 0.5000-0.0304 0.5909 ( 3660 PWs) bands (ev): -26.7767 -26.7767 -11.5079 -11.4910 -10.6646 -10.6340 -10.6226 -10.6206 -7.3967 -7.3779 -0.4848 -0.3805 -0.0698 0.0497 0.2534 0.2647 3.7613 3.7739 4.6277 4.7083 5.5840 5.6227 k = 0.5000-0.0152 0.6016 ( 3660 PWs) bands (ev): -26.7767 -26.7767 -11.5080 -11.4909 -10.6647 -10.6337 -10.6227 -10.6206 -7.3968 -7.3778 -0.4824 -0.3747 -0.0756 0.0477 0.2517 0.2629 3.7676 3.7806 4.6361 4.7193 5.5695 5.6111 k = 0.5000-0.0000 0.6124 ( 3676 PWs) bands (ev): -26.7767 -26.7767 -11.5080 -11.4909 -10.6648 -10.6336 -10.6228 -10.6206 -7.3969 -7.3778 -0.4816 -0.3727 -0.0776 0.0470 0.2511 0.2623 3.7697 3.7828 4.6389 4.7231 5.5646 5.6071 k = 0.5000-0.0000 0.6124 ( 3676 PWs) bands (ev): -26.7767 -26.7767 -11.5080 -11.4909 -10.6648 -10.6336 -10.6228 -10.6206 -7.3969 -7.3778 -0.4816 -0.3727 -0.0776 0.0470 0.2511 0.2623 3.7697 3.7828 4.6389 4.7231 5.5646 5.6071 k = 0.4911 0.0155 0.6124 ( 3668 PWs) bands (ev): -26.7767 -26.7767 -11.5080 -11.4909 -10.6648 -10.6337 -10.6228 -10.6206 -7.3969 -7.3778 -0.4819 -0.3735 -0.0767 0.0473 0.2516 0.2628 3.7697 3.7828 4.6376 4.7213 5.5575 5.5926 k = 0.4821 0.0309 0.6124 ( 3658 PWs) bands (ev): -26.7767 -26.7767 -11.5079 -11.4909 -10.6647 -10.6337 -10.6227 -10.6205 -7.3970 -7.3781 -0.4830 -0.3760 -0.0744 0.0480 0.2528 0.2644 3.7697 3.7827 4.6334 4.7157 5.5416 5.5674 k = 0.4732 0.0464 0.6124 ( 3661 PWs) bands (ev): -26.7767 -26.7767 -11.5078 -11.4910 -10.6645 -10.6339 -10.6227 -10.6204 -7.3972 -7.3784 -0.4846 -0.3797 -0.0708 0.0490 0.2548 0.2670 3.7696 3.7824 4.6264 4.7064 5.5246 5.5454 k = 0.4643 0.0619 0.6124 ( 3654 PWs) bands (ev): -26.7767 -26.7767 -11.5077 -11.4910 -10.6643 -10.6340 -10.6227 -10.6202 -7.3974 -7.3788 -0.4868 -0.3844 -0.0665 0.0502 0.2575 0.2706 3.7694 3.7820 4.6167 4.6938 5.5104 5.5304 k = 0.4554 0.0773 0.6124 ( 3645 PWs) bands (ev): -26.7767 -26.7767 -11.5075 -11.4911 -10.6641 -10.6342 -10.6226 -10.6200 -7.3976 -7.3793 -0.4893 -0.3898 -0.0618 0.0515 0.2608 0.2749 3.7691 3.7815 4.6048 4.6784 5.5013 5.5229 k = 0.4464 0.0928 0.6124 ( 3643 PWs) bands (ev): -26.7767 -26.7767 -11.5074 -11.4912 -10.6639 -10.6344 -10.6225 -10.6198 -7.3979 -7.3798 -0.4920 -0.3954 -0.0570 0.0527 0.2646 0.2798 3.7688 3.7807 4.5913 4.6611 5.4981 5.5227 k = 0.4375 0.1083 0.6124 ( 3637 PWs) bands (ev): -26.7767 -26.7767 -11.5072 -11.4913 -10.6637 -10.6346 -10.6225 -10.6195 -7.3981 -7.3804 -0.4948 -0.4010 -0.0524 0.0538 0.2686 0.2850 3.7683 3.7799 4.5769 4.6428 5.5012 5.5290 k = 0.4286 0.1237 0.6124 ( 3645 PWs) bands (ev): -26.7767 -26.7767 -11.5070 -11.4914 -10.6635 -10.6348 -10.6225 -10.6194 -7.3983 -7.3809 -0.4975 -0.4063 -0.0482 0.0547 0.2727 0.2903 3.7677 3.7789 4.5624 4.6246 5.5100 5.5408 k = 0.4196 0.1392 0.6124 ( 3649 PWs) bands (ev): -26.7767 -26.7767 -11.5069 -11.4915 -10.6633 -10.6350 -10.6224 -10.6192 -7.3985 -7.3814 -0.5001 -0.4112 -0.0446 0.0555 0.2767 0.2953 3.7671 3.7779 4.5486 4.6075 5.5239 5.5566 k = 0.4107 0.1546 0.6124 ( 3653 PWs) bands (ev): -26.7767 -26.7767 -11.5067 -11.4916 -10.6631 -10.6351 -10.6224 -10.6191 -7.3987 -7.3818 -0.5023 -0.4154 -0.0416 0.0561 0.2803 0.2999 3.7664 3.7770 4.5362 4.5923 5.5418 5.5746 k = 0.4018 0.1701 0.6124 ( 3641 PWs) bands (ev): -26.7767 -26.7767 -11.5066 -11.4917 -10.6630 -10.6352 -10.6223 -10.6189 -7.3988 -7.3821 -0.5041 -0.4188 -0.0392 0.0565 0.2834 0.3037 3.7659 3.7762 4.5259 4.5797 5.5620 5.5926 k = 0.3929 0.1856 0.6124 ( 3636 PWs) bands (ev): -26.7767 -26.7767 -11.5065 -11.4917 -10.6629 -10.6353 -10.6223 -10.6188 -7.3989 -7.3824 -0.5055 -0.4212 -0.0375 0.0568 0.2857 0.3066 3.7654 3.7755 4.5182 4.5703 5.5825 5.6072 k = 0.3839 0.2010 0.6124 ( 3640 PWs) bands (ev): -26.7767 -26.7767 -11.5064 -11.4918 -10.6628 -10.6354 -10.6223 -10.6188 -7.3989 -7.3826 -0.5064 -0.4228 -0.0365 0.0570 0.2872 0.3083 3.7652 3.7751 4.5134 4.5646 5.6002 5.6149 k = 0.3750 0.2165 0.6124 ( 3644 PWs) bands (ev): -26.7767 -26.7767 -11.5064 -11.4918 -10.6628 -10.6354 -10.6223 -10.6188 -7.3990 -7.3826 -0.5066 -0.4233 -0.0361 0.0570 0.2877 0.3089 3.7651 3.7749 4.5118 4.5626 5.6098 5.6147 k = 0.3750 0.2165 0.6124 ( 3644 PWs) bands (ev): -26.7767 -26.7767 -11.5064 -11.4918 -10.6628 -10.6354 -10.6223 -10.6188 -7.3990 -7.3826 -0.5066 -0.4233 -0.0361 0.0570 0.2877 0.3089 3.7651 3.7749 4.5118 4.5626 5.6098 5.6147 k = 0.3656 0.2111 0.5971 ( 3644 PWs) bands (ev): -26.7767 -26.7767 -11.5065 -11.4914 -10.6629 -10.6343 -10.6227 -10.6186 -7.4003 -7.3835 -0.5001 -0.4091 -0.0499 0.0511 0.2862 0.3076 3.8022 3.8132 4.5244 4.5773 5.5496 5.5542 k = 0.3563 0.2057 0.5818 ( 3639 PWs) bands (ev): -26.7767 -26.7767 -11.5065 -11.4911 -10.6630 -10.6332 -10.6230 -10.6184 -7.4018 -7.3846 -0.4941 -0.3959 -0.0622 0.0463 0.2856 0.3069 3.8415 3.8535 4.5349 4.5892 5.4912 5.4955 k = 0.3469 0.2003 0.5664 ( 3635 PWs) bands (ev): -26.7767 -26.7767 -11.5065 -11.4908 -10.6628 -10.6322 -10.6233 -10.6182 -7.4035 -7.3861 -0.4889 -0.3842 -0.0723 0.0428 0.2860 0.3070 3.8825 3.8956 4.5433 4.5983 5.4348 5.4389 k = 0.3375 0.1949 0.5511 ( 3627 PWs) bands (ev): -26.7767 -26.7767 -11.5063 -11.4905 -10.6625 -10.6314 -10.6235 -10.6180 -7.4054 -7.3878 -0.4846 -0.3746 -0.0795 0.0408 0.2872 0.3078 3.9250 3.9391 4.5496 4.6044 5.3808 5.3847 k = 0.3281 0.1894 0.5358 ( 3627 PWs) bands (ev): -26.7767 -26.7767 -11.5061 -11.4903 -10.6621 -10.6306 -10.6235 -10.6177 -7.4075 -7.3899 -0.4810 -0.3674 -0.0834 0.0406 0.2891 0.3091 3.9685 3.9835 4.5540 4.6075 5.3294 5.3330 k = 0.3187 0.1840 0.5205 ( 3635 PWs) bands (ev): -26.7767 -26.7767 -11.5058 -11.4901 -10.6615 -10.6301 -10.6234 -10.6175 -7.4099 -7.3924 -0.4780 -0.3628 -0.0836 0.0420 0.2916 0.3110 4.0124 4.0281 4.5568 4.6078 5.2808 5.2841 k = 0.3094 0.1786 0.5052 ( 3637 PWs) bands (ev): -26.7767 -26.7767 -11.5054 -11.4899 -10.6608 -10.6297 -10.6231 -10.6172 -7.4124 -7.3952 -0.4757 -0.3607 -0.0801 0.0451 0.2948 0.3133 4.0556 4.0716 4.5586 4.6056 5.2352 5.2382 k = 0.3000 0.1732 0.4899 ( 3657 PWs) bands (ev): -26.7768 -26.7768 -11.5049 -11.4898 -10.6599 -10.6295 -10.6226 -10.6169 -7.4153 -7.3984 -0.4736 -0.3608 -0.0734 0.0497 0.2984 0.3161 4.0963 4.1120 4.5606 4.6019 5.1928 5.1954 k = 0.2906 0.1678 0.4746 ( 3645 PWs) bands (ev): -26.7768 -26.7768 -11.5043 -11.4896 -10.6588 -10.6294 -10.6219 -10.6165 -7.4184 -7.4020 -0.4717 -0.3624 -0.0638 0.0555 0.3026 0.3192 4.1317 4.1463 4.5650 4.5985 5.1537 5.1560 k = 0.2812 0.1624 0.4593 ( 3645 PWs) bands (ev): -26.7768 -26.7768 -11.5037 -11.4894 -10.6576 -10.6293 -10.6211 -10.6161 -7.4218 -7.4059 -0.4696 -0.3648 -0.0522 0.0624 0.3071 0.3227 4.1580 4.1706 4.5750 4.5989 5.1181 5.1200 k = 0.2719 0.1570 0.4440 ( 3641 PWs) bands (ev): -26.7768 -26.7768 -11.5030 -11.4892 -10.6562 -10.6292 -10.6204 -10.6157 -7.4255 -7.4102 -0.4671 -0.3676 -0.0390 0.0701 0.3119 0.3265 4.1703 4.1802 4.5942 4.6073 5.0861 5.0875 k = 0.2625 0.1516 0.4287 ( 3641 PWs) bands (ev): -26.7768 -26.7768 -11.5022 -11.4891 -10.6547 -10.6291 -10.6195 -10.6153 -7.4294 -7.4148 -0.4640 -0.3701 -0.0247 0.0784 0.3171 0.3305 4.1647 4.1724 4.6250 4.6275 5.0577 5.0588 k = 0.2531 0.1461 0.4134 ( 3647 PWs) bands (ev): -26.7768 -26.7768 -11.5013 -11.4889 -10.6530 -10.6289 -10.6187 -10.6149 -7.4336 -7.4198 -0.4601 -0.3719 -0.0099 0.0871 0.3224 0.3347 4.1405 4.1471 4.6606 4.6670 5.0329 5.0337 k = 0.2437 0.1407 0.3980 ( 3645 PWs) bands (ev): -26.7768 -26.7768 -11.5004 -11.4887 -10.6513 -10.6287 -10.6179 -10.6145 -7.4381 -7.4251 -0.4551 -0.3727 0.0052 0.0959 0.3279 0.3390 4.0999 4.1068 4.7046 4.7180 5.0119 5.0125 k = 0.2344 0.1353 0.3827 ( 3647 PWs) bands (ev): -26.7769 -26.7768 -11.4995 -11.4886 -10.6493 -10.6284 -10.6171 -10.6141 -7.4429 -7.4306 -0.4489 -0.3723 0.0204 0.1048 0.3335 0.3433 4.0466 4.0544 4.7562 4.7749 4.9947 4.9951 k = 0.2250 0.1299 0.3674 ( 3651 PWs) bands (ev): -26.7769 -26.7769 -11.4985 -11.4883 -10.6473 -10.6280 -10.6164 -10.6137 -7.4479 -7.4365 -0.4415 -0.3705 0.0355 0.1137 0.3391 0.3477 3.9837 3.9925 4.8123 4.8348 4.9813 4.9817 k = 0.2156 0.1245 0.3521 ( 3651 PWs) bands (ev): -26.7769 -26.7769 -11.4975 -11.4881 -10.6452 -10.6275 -10.6156 -10.6133 -7.4531 -7.4426 -0.4328 -0.3673 0.0504 0.1226 0.3446 0.3520 3.9137 3.9234 4.8699 4.8948 4.9718 4.9721 k = 0.2062 0.1191 0.3368 ( 3651 PWs) bands (ev): -26.7769 -26.7769 -11.4964 -11.4879 -10.6430 -10.6269 -10.6149 -10.6129 -7.4585 -7.4489 -0.4228 -0.3626 0.0650 0.1313 0.3499 0.3562 3.8387 3.8489 4.9264 4.9515 4.9662 4.9672 k = 0.1969 0.1137 0.3215 ( 3647 PWs) bands (ev): -26.7769 -26.7769 -11.4953 -11.4876 -10.6408 -10.6263 -10.6142 -10.6125 -7.4641 -7.4554 -0.4114 -0.3565 0.0795 0.1401 0.3550 0.3603 3.7600 3.7703 4.9640 4.9641 4.9804 5.0053 k = 0.1875 0.1083 0.3062 ( 3637 PWs) bands (ev): -26.7769 -26.7769 -11.4942 -11.4873 -10.6384 -10.6255 -10.6135 -10.6121 -7.4698 -7.4620 -0.3989 -0.3490 0.0939 0.1489 0.3597 0.3641 3.6788 3.6889 4.9664 4.9665 5.0292 5.0514 k = 0.1781 0.1028 0.2909 ( 3647 PWs) bands (ev): -26.7770 -26.7770 -11.4932 -11.4870 -10.6361 -10.6246 -10.6129 -10.6117 -7.4757 -7.4687 -0.3852 -0.3402 0.1082 0.1578 0.3641 0.3676 3.5958 3.6055 4.9725 4.9725 5.0737 5.0922 k = 0.1688 0.0974 0.2756 ( 3647 PWs) bands (ev): -26.7770 -26.7770 -11.4921 -11.4867 -10.6338 -10.6237 -10.6124 -10.6113 -7.4816 -7.4755 -0.3705 -0.3303 0.1226 0.1670 0.3681 0.3708 3.5118 3.5209 4.9823 4.9824 5.1144 5.1289 k = 0.1594 0.0920 0.2603 ( 3651 PWs) bands (ev): -26.7770 -26.7770 -11.4910 -11.4863 -10.6314 -10.6227 -10.6118 -10.6110 -7.4875 -7.4822 -0.3551 -0.3194 0.1372 0.1765 0.3716 0.3737 3.4274 3.4358 4.9959 4.9960 5.1522 5.1633 k = 0.1500 0.0866 0.2449 ( 3657 PWs) bands (ev): -26.7770 -26.7770 -11.4900 -11.4859 -10.6291 -10.6216 -10.6113 -10.6106 -7.4935 -7.4889 -0.3392 -0.3079 0.1522 0.1866 0.3746 0.3762 3.3432 3.3508 5.0132 5.0133 5.1879 5.1961 k = 0.1406 0.0812 0.2296 ( 3665 PWs) bands (ev): -26.7771 -26.7771 -11.4890 -11.4856 -10.6269 -10.6205 -10.6109 -10.6103 -7.4994 -7.4955 -0.3229 -0.2958 0.1676 0.1974 0.3772 0.3783 3.2597 3.2664 5.0340 5.0342 5.2222 5.2280 k = 0.1313 0.0758 0.2143 ( 3661 PWs) bands (ev): -26.7771 -26.7771 -11.4880 -11.4852 -10.6247 -10.6194 -10.6104 -10.6100 -7.5052 -7.5020 -0.3066 -0.2836 0.1836 0.2091 0.3793 0.3801 3.1774 3.1833 5.0582 5.0585 5.2552 5.2592 k = 0.1219 0.0704 0.1990 ( 3665 PWs) bands (ev): -26.7771 -26.7771 -11.4871 -11.4848 -10.6225 -10.6182 -10.6100 -10.6097 -7.5109 -7.5082 -0.2905 -0.2713 0.2003 0.2216 0.3810 0.3815 3.0968 3.1018 5.0857 5.0860 5.2870 5.2895 k = 0.1125 0.0650 0.1837 ( 3665 PWs) bands (ev): -26.7771 -26.7771 -11.4862 -11.4843 -10.6205 -10.6170 -10.6097 -10.6094 -7.5164 -7.5142 -0.2750 -0.2593 0.2176 0.2351 0.3823 0.3825 3.0184 3.0226 5.1162 5.1166 5.3174 5.3188 k = 0.1031 0.0595 0.1684 ( 3669 PWs) bands (ev): -26.7772 -26.7772 -11.4854 -11.4839 -10.6185 -10.6158 -10.6094 -10.6091 -7.5216 -7.5199 -0.2603 -0.2478 0.2355 0.2495 0.3832 0.3833 2.9429 2.9463 5.1495 5.1500 5.3462 5.3468 k = 0.0938 0.0541 0.1531 ( 3657 PWs) bands (ev): -26.7772 -26.7772 -11.4847 -11.4835 -10.6167 -10.6146 -10.6091 -10.6089 -7.5266 -7.5253 -0.2466 -0.2369 0.2539 0.2648 0.3838 0.3838 2.8706 2.8734 5.1853 5.1858 5.3730 5.3730 k = 0.0844 0.0487 0.1378 ( 3657 PWs) bands (ev): -26.7772 -26.7772 -11.4840 -11.4831 -10.6150 -10.6135 -10.6088 -10.6087 -7.5313 -7.5303 -0.2340 -0.2268 0.2726 0.2808 0.3841 0.3841 2.8024 2.8044 5.2231 5.2236 5.3971 5.3976 k = 0.0750 0.0433 0.1225 ( 3645 PWs) bands (ev): -26.7772 -26.7772 -11.4833 -11.4827 -10.6135 -10.6124 -10.6085 -10.6085 -7.5356 -7.5349 -0.2229 -0.2177 0.2912 0.2971 0.3841 0.3843 2.7387 2.7402 5.2625 5.2630 5.4188 5.4196 k = 0.0656 0.0379 0.1072 ( 3649 PWs) bands (ev): -26.7772 -26.7772 -11.4828 -11.4824 -10.6122 -10.6114 -10.6083 -10.6083 -7.5395 -7.5390 -0.2131 -0.2095 0.3093 0.3134 0.3841 0.3842 2.6802 2.6813 5.3027 5.3033 5.4379 5.4388 k = 0.0563 0.0325 0.0919 ( 3657 PWs) bands (ev): -26.7772 -26.7772 -11.4824 -11.4821 -10.6110 -10.6105 -10.6082 -10.6082 -7.5430 -7.5427 -0.2047 -0.2025 0.3266 0.3292 0.3840 0.3841 2.6277 2.6284 5.3429 5.3435 5.4543 5.4553 k = 0.0469 0.0271 0.0765 ( 3659 PWs) bands (ev): -26.7772 -26.7772 -11.4820 -11.4818 -10.6100 -10.6097 -10.6080 -10.6080 -7.5460 -7.5458 -0.1978 -0.1965 0.3424 0.3439 0.3838 0.3839 2.5817 2.5821 5.3819 5.3825 5.4680 5.4688 k = 0.0375 0.0217 0.0612 ( 3679 PWs) bands (ev): -26.7773 -26.7773 -11.4817 -11.4816 -10.6092 -10.6090 -10.6079 -10.6079 -7.5485 -7.5484 -0.1922 -0.1916 0.3562 0.3570 0.3836 0.3837 2.5430 2.5432 5.4183 5.4189 5.4789 5.4796 k = 0.0281 0.0162 0.0459 ( 3685 PWs) bands (ev): -26.7773 -26.7773 -11.4814 -11.4814 -10.6085 -10.6085 -10.6079 -10.6079 -7.5505 -7.5504 -0.1880 -0.1877 0.3676 0.3680 0.3834 0.3835 2.5121 2.5122 5.4503 5.4508 5.4872 5.4878 k = 0.0187 0.0108 0.0306 ( 3695 PWs) bands (ev): -26.7773 -26.7773 -11.4813 -11.4813 -10.6081 -10.6081 -10.6078 -10.6078 -7.5519 -7.5519 -0.1851 -0.1850 0.3761 0.3762 0.3832 0.3833 2.4896 2.4897 5.4756 5.4760 5.4930 5.4934 k = 0.0094 0.0054 0.0153 ( 3695 PWs) bands (ev): -26.7773 -26.7773 -11.4812 -11.4812 -10.6078 -10.6078 -10.6078 -10.6078 -7.5528 -7.5528 -0.1833 -0.1833 0.3813 0.3814 0.3831 0.3831 2.4760 2.4760 5.4920 5.4922 5.4965 5.4967 k = 0.0000 0.0000 0.0000 ( 3695 PWs) bands (ev): -26.7773 -26.7773 -11.4811 -11.4811 -10.6078 -10.6078 -10.6078 -10.6078 -7.5530 -7.5530 -0.1828 -0.1828 0.3831 0.3831 0.3831 0.3831 2.4714 2.4714 5.4977 5.4977 5.4977 5.4977 k = 0.0000 0.0000 0.0000 ( 3695 PWs) bands (ev): -26.7773 -26.7773 -11.4811 -11.4811 -10.6078 -10.6078 -10.6078 -10.6078 -7.5530 -7.5530 -0.1828 -0.1828 0.3831 0.3831 0.3831 0.3831 2.4714 2.4714 5.4977 5.4977 5.4977 5.4977 k = 0.0156 0.0090 0.0064 ( 3695 PWs) bands (ev): -26.7773 -26.7773 -11.4812 -11.4812 -10.6079 -10.6079 -10.6078 -10.6078 -7.5527 -7.5527 -0.1833 -0.1833 0.3812 0.3812 0.3831 0.3832 2.4762 2.4762 5.4940 5.4942 5.4942 5.4944 k = 0.0312 0.0180 0.0128 ( 3692 PWs) bands (ev): -26.7773 -26.7773 -11.4813 -11.4813 -10.6081 -10.6081 -10.6078 -10.6078 -7.5518 -7.5518 -0.1851 -0.1851 0.3757 0.3757 0.3833 0.3834 2.4904 2.4904 5.4836 5.4840 5.4840 5.4843 k = 0.0469 0.0271 0.0191 ( 3689 PWs) bands (ev): -26.7773 -26.7773 -11.4814 -11.4814 -10.6086 -10.6086 -10.6079 -10.6078 -7.5503 -7.5503 -0.1881 -0.1881 0.3669 0.3669 0.3837 0.3838 2.5138 2.5138 5.4675 5.4680 5.4680 5.4684 k = 0.0625 0.0361 0.0255 ( 3677 PWs) bands (ev): -26.7773 -26.7773 -11.4816 -11.4816 -10.6092 -10.6092 -10.6079 -10.6079 -7.5482 -7.5482 -0.1923 -0.1923 0.3551 0.3551 0.3842 0.3843 2.5459 2.5459 5.4469 5.4475 5.4475 5.4479 k = 0.0781 0.0451 0.0319 ( 3668 PWs) bands (ev): -26.7772 -26.7772 -11.4819 -11.4819 -10.6100 -10.6100 -10.6080 -10.6080 -7.5456 -7.5456 -0.1978 -0.1978 0.3408 0.3408 0.3848 0.3849 2.5861 2.5861 5.4232 5.4239 5.4239 5.4243 k = 0.0938 0.0541 0.0383 ( 3650 PWs) bands (ev): -26.7772 -26.7772 -11.4823 -11.4823 -10.6109 -10.6109 -10.6081 -10.6081 -7.5424 -7.5424 -0.2046 -0.2046 0.3248 0.3248 0.3855 0.3857 2.6336 2.6336 5.3976 5.3984 5.3984 5.3988 k = 0.1094 0.0631 0.0447 ( 3647 PWs) bands (ev): -26.7772 -26.7772 -11.4827 -11.4827 -10.6121 -10.6121 -10.6082 -10.6082 -7.5388 -7.5388 -0.2128 -0.2128 0.3074 0.3074 0.3863 0.3865 2.6877 2.6877 5.3712 5.3720 5.3720 5.3724 k = 0.1250 0.0722 0.0510 ( 3644 PWs) bands (ev): -26.7772 -26.7772 -11.4831 -11.4831 -10.6133 -10.6133 -10.6084 -10.6083 -7.5346 -7.5346 -0.2224 -0.2224 0.2895 0.2895 0.3872 0.3875 2.7476 2.7476 5.3448 5.3457 5.3457 5.3460 k = 0.1406 0.0812 0.0574 ( 3638 PWs) bands (ev): -26.7771 -26.7771 -11.4836 -11.4836 -10.6147 -10.6147 -10.6085 -10.6085 -7.5300 -7.5300 -0.2333 -0.2333 0.2714 0.2714 0.3882 0.3885 2.8124 2.8124 5.3191 5.3200 5.3200 5.3203 k = 0.1562 0.0902 0.0638 ( 3650 PWs) bands (ev): -26.7771 -26.7771 -11.4842 -11.4842 -10.6162 -10.6162 -10.6087 -10.6087 -7.5251 -7.5251 -0.2457 -0.2457 0.2537 0.2537 0.3893 0.3896 2.8812 2.8812 5.2947 5.2954 5.2954 5.2958 k = 0.1719 0.0992 0.0702 ( 3656 PWs) bands (ev): -26.7771 -26.7771 -11.4848 -11.4848 -10.6178 -10.6178 -10.6089 -10.6089 -7.5198 -7.5198 -0.2593 -0.2593 0.2367 0.2367 0.3904 0.3908 2.9533 2.9533 5.2719 5.2724 5.2724 5.2729 k = 0.1875 0.1083 0.0765 ( 3650 PWs) bands (ev): -26.7771 -26.7771 -11.4854 -11.4854 -10.6195 -10.6195 -10.6091 -10.6091 -7.5143 -7.5143 -0.2741 -0.2741 0.2208 0.2208 0.3916 0.3919 3.0276 3.0276 5.2509 5.2511 5.2511 5.2519 k = 0.2031 0.1173 0.0829 ( 3650 PWs) bands (ev): -26.7771 -26.7771 -11.4860 -11.4860 -10.6213 -10.6213 -10.6093 -10.6093 -7.5085 -7.5085 -0.2899 -0.2899 0.2061 0.2061 0.3928 0.3932 3.1035 3.1035 5.2318 5.2318 5.2321 5.2330 k = 0.2188 0.1263 0.0893 ( 3653 PWs) bands (ev): -26.7771 -26.7771 -11.4867 -11.4867 -10.6230 -10.6230 -10.6095 -10.6095 -7.5025 -7.5025 -0.3065 -0.3065 0.1928 0.1928 0.3940 0.3944 3.1799 3.1799 5.2146 5.2146 5.2155 5.2163 k = 0.2344 0.1353 0.0957 ( 3653 PWs) bands (ev): -26.7771 -26.7771 -11.4874 -11.4874 -10.6249 -10.6249 -10.6097 -10.6097 -7.4964 -7.4964 -0.3236 -0.3236 0.1807 0.1807 0.3952 0.3956 3.2560 3.2560 5.1995 5.1995 5.2012 5.2019 k = 0.2500 0.1443 0.1021 ( 3647 PWs) bands (ev): -26.7770 -26.7770 -11.4881 -11.4881 -10.6267 -10.6267 -10.6099 -10.6099 -7.4903 -7.4903 -0.3411 -0.3411 0.1701 0.1701 0.3964 0.3968 3.3311 3.3311 5.1865 5.1865 5.1893 5.1899 k = 0.2656 0.1534 0.1084 ( 3654 PWs) bands (ev): -26.7770 -26.7770 -11.4888 -11.4888 -10.6285 -10.6285 -10.6102 -10.6101 -7.4842 -7.4842 -0.3587 -0.3587 0.1606 0.1606 0.3976 0.3980 3.4042 3.4042 5.1756 5.1756 5.1796 5.1802 k = 0.2812 0.1624 0.1148 ( 3648 PWs) bands (ev): -26.7770 -26.7770 -11.4895 -11.4895 -10.6303 -10.6303 -10.6104 -10.6104 -7.4782 -7.4782 -0.3761 -0.3761 0.1524 0.1524 0.3988 0.3991 3.4746 3.4746 5.1666 5.1666 5.1722 5.1727 k = 0.2969 0.1714 0.1212 ( 3654 PWs) bands (ev): -26.7770 -26.7770 -11.4901 -11.4901 -10.6320 -10.6320 -10.6106 -10.6106 -7.4722 -7.4722 -0.3932 -0.3932 0.1452 0.1452 0.3998 0.4002 3.5415 3.5415 5.1592 5.1592 5.1670 5.1674 k = 0.3125 0.1804 0.1276 ( 3657 PWs) bands (ev): -26.7770 -26.7770 -11.4908 -11.4908 -10.6337 -10.6337 -10.6108 -10.6108 -7.4665 -7.4665 -0.4096 -0.4096 0.1390 0.1390 0.4009 0.4012 3.6044 3.6044 5.1529 5.1529 5.1637 5.1641 k = 0.3281 0.1894 0.1340 ( 3663 PWs) bands (ev): -26.7770 -26.7770 -11.4914 -11.4914 -10.6354 -10.6354 -10.6110 -10.6110 -7.4610 -7.4610 -0.4252 -0.4252 0.1336 0.1336 0.4019 0.4022 3.6627 3.6627 5.1458 5.1458 5.1623 5.1627 k = 0.3438 0.1985 0.1403 ( 3663 PWs) bands (ev): -26.7769 -26.7769 -11.4920 -11.4920 -10.6369 -10.6369 -10.6112 -10.6112 -7.4558 -7.4558 -0.4399 -0.4399 0.1290 0.1290 0.4028 0.4031 3.7161 3.7161 5.1306 5.1306 5.1625 5.1628 k = 0.3594 0.2075 0.1467 ( 3663 PWs) bands (ev): -26.7769 -26.7769 -11.4926 -11.4926 -10.6383 -10.6383 -10.6114 -10.6113 -7.4509 -7.4509 -0.4536 -0.4536 0.1251 0.1251 0.4036 0.4039 3.7642 3.7642 5.0942 5.0942 5.1641 5.1643 k = 0.3750 0.2165 0.1531 ( 3648 PWs) bands (ev): -26.7769 -26.7769 -11.4931 -11.4931 -10.6396 -10.6396 -10.6115 -10.6115 -7.4464 -7.4464 -0.4660 -0.4660 0.1217 0.1217 0.4043 0.4046 3.8070 3.8070 5.0482 5.0482 5.1631 5.1631 k = 0.3906 0.2255 0.1595 ( 3636 PWs) bands (ev): -26.7769 -26.7769 -11.4935 -11.4935 -10.6408 -10.6408 -10.6116 -10.6116 -7.4423 -7.4423 -0.4771 -0.4771 0.1189 0.1189 0.4050 0.4052 3.8444 3.8444 5.0035 5.0035 5.1628 5.1628 k = 0.4062 0.2345 0.1659 ( 3648 PWs) bands (ev): -26.7769 -26.7769 -11.4940 -11.4940 -10.6419 -10.6419 -10.6118 -10.6117 -7.4387 -7.4387 -0.4869 -0.4869 0.1166 0.1166 0.4056 0.4058 3.8765 3.8765 4.9630 4.9630 5.1640 5.1640 k = 0.4219 0.2436 0.1722 ( 3639 PWs) bands (ev): -26.7768 -26.7768 -11.4943 -11.4943 -10.6428 -10.6428 -10.6119 -10.6118 -7.4355 -7.4355 -0.4953 -0.4953 0.1147 0.1147 0.4061 0.4063 3.9034 3.9034 4.9277 4.9277 5.1660 5.1660 k = 0.4375 0.2526 0.1786 ( 3639 PWs) bands (ev): -26.7768 -26.7768 -11.4946 -11.4946 -10.6435 -10.6435 -10.6119 -10.6119 -7.4329 -7.4329 -0.5022 -0.5022 0.1132 0.1132 0.4065 0.4066 3.9252 3.9252 4.8981 4.8981 5.1681 5.1681 k = 0.4531 0.2616 0.1850 ( 3642 PWs) bands (ev): -26.7768 -26.7768 -11.4948 -11.4948 -10.6441 -10.6441 -10.6120 -10.6120 -7.4309 -7.4309 -0.5076 -0.5076 0.1121 0.1121 0.4068 0.4069 3.9421 3.9421 4.8747 4.8747 5.1702 5.1702 k = 0.4688 0.2706 0.1914 ( 3648 PWs) bands (ev): -26.7768 -26.7768 -11.4950 -11.4950 -10.6445 -10.6445 -10.6121 -10.6121 -7.4294 -7.4294 -0.5115 -0.5115 0.1113 0.1113 0.4071 0.4071 3.9541 3.9541 4.8578 4.8578 5.1718 5.1718 k = 0.4844 0.2797 0.1977 ( 3648 PWs) bands (ev): -26.7768 -26.7768 -11.4951 -11.4951 -10.6448 -10.6448 -10.6121 -10.6121 -7.4285 -7.4285 -0.5139 -0.5139 0.1108 0.1108 0.4072 0.4073 3.9612 3.9612 4.8475 4.8475 5.1728 5.1728 k = 0.5000 0.2887 0.2041 ( 3648 PWs) bands (ev): -26.7768 -26.7768 -11.4952 -11.4952 -10.6449 -10.6449 -10.6121 -10.6121 -7.4282 -7.4282 -0.5146 -0.5146 0.1107 0.1107 0.4073 0.4073 3.9636 3.9636 4.8441 4.8441 5.1732 5.1732 k = 0.5000 0.2887 0.2041 ( 3648 PWs) bands (ev): -26.7768 -26.7768 -11.4952 -11.4952 -10.6449 -10.6449 -10.6121 -10.6121 -7.4282 -7.4282 -0.5146 -0.5146 0.1107 0.1107 0.4073 0.4073 3.9636 3.9636 4.8441 4.8441 5.1732 5.1732 k = 0.5054 0.2730 0.2130 ( 3648 PWs) bands (ev): -26.7768 -26.7768 -11.4958 -11.4946 -10.6459 -10.6439 -10.6122 -10.6122 -7.4288 -7.4274 -0.5172 -0.5111 0.1073 0.1130 0.4064 0.4064 3.9665 3.9678 4.8250 4.8436 5.1671 5.1814 k = 0.5109 0.2573 0.2219 ( 3642 PWs) bands (ev): -26.7768 -26.7768 -11.4965 -11.4940 -10.6469 -10.6429 -10.6123 -10.6123 -7.4291 -7.4263 -0.5188 -0.5067 0.1029 0.1144 0.4037 0.4038 3.9764 3.9792 4.7905 4.8233 5.1683 5.1847 k = 0.5163 0.2416 0.2307 ( 3652 PWs) bands (ev): -26.7768 -26.7768 -11.4971 -11.4934 -10.6480 -10.6419 -10.6125 -10.6125 -7.4290 -7.4249 -0.5195 -0.5014 0.0974 0.1148 0.3993 0.3997 3.9930 3.9974 4.7453 4.7868 5.1744 5.1883 k = 0.5217 0.2259 0.2396 ( 3650 PWs) bands (ev): -26.7768 -26.7768 -11.4978 -11.4929 -10.6491 -10.6410 -10.6128 -10.6127 -7.4287 -7.4232 -0.5194 -0.4952 0.0907 0.1143 0.3934 0.3942 4.0158 4.0223 4.6932 4.7394 5.1825 5.1934 k = 0.5272 0.2102 0.2485 ( 3652 PWs) bands (ev): -26.7768 -26.7768 -11.4985 -11.4925 -10.6502 -10.6401 -10.6132 -10.6130 -7.4281 -7.4214 -0.5186 -0.4881 0.0829 0.1129 0.3861 0.3876 4.0443 4.0532 4.6366 4.6852 5.1917 5.2001 k = 0.5326 0.1945 0.2574 ( 3663 PWs) bands (ev): -26.7768 -26.7768 -11.4993 -11.4921 -10.6513 -10.6392 -10.6137 -10.6133 -7.4273 -7.4193 -0.5170 -0.4804 0.0738 0.1106 0.3778 0.3803 4.0774 4.0895 4.5777 4.6274 5.2021 5.2085 k = 0.5380 0.1789 0.2662 ( 3655 PWs) bands (ev): -26.7768 -26.7768 -11.5000 -11.4917 -10.6524 -10.6384 -10.6142 -10.6137 -7.4262 -7.4170 -0.5149 -0.4719 0.0636 0.1074 0.3687 0.3725 4.1140 4.1301 4.5180 4.5683 5.2139 5.2186 k = 0.5435 0.1632 0.2751 ( 3657 PWs) bands (ev): -26.7768 -26.7768 -11.5007 -11.4914 -10.6534 -10.6376 -10.6148 -10.6141 -7.4249 -7.4146 -0.5122 -0.4629 0.0523 0.1034 0.3593 0.3645 4.1520 4.1732 4.4595 4.5103 5.2271 5.2303 k = 0.5489 0.1475 0.2840 ( 3652 PWs) bands (ev): -26.7768 -26.7768 -11.5013 -11.4911 -10.6545 -10.6368 -10.6155 -10.6145 -7.4234 -7.4120 -0.5092 -0.4536 0.0401 0.0987 0.3497 0.3567 4.1878 4.2149 4.4059 4.4568 5.2420 5.2435 k = 0.5543 0.1318 0.2929 ( 3649 PWs) bands (ev): -26.7768 -26.7768 -11.5020 -11.4909 -10.6555 -10.6361 -10.6163 -10.6149 -7.4217 -7.4093 -0.5061 -0.4440 0.0272 0.0932 0.3402 0.3491 4.2141 4.2428 4.3688 4.4147 5.2583 5.2585 k = 0.5598 0.1161 0.3017 ( 3649 PWs) bands (ev): -26.7768 -26.7768 -11.5026 -11.4908 -10.6565 -10.6354 -10.6171 -10.6154 -7.4199 -7.4066 -0.5028 -0.4345 0.0138 0.0873 0.3313 0.3420 4.2174 4.2305 4.3737 4.3967 5.2745 5.2767 k = 0.5652 0.1004 0.3106 ( 3651 PWs) bands (ev): -26.7768 -26.7768 -11.5032 -11.4906 -10.6575 -10.6348 -10.6179 -10.6158 -7.4179 -7.4039 -0.4998 -0.4254 0.0004 0.0811 0.3229 0.3355 4.1882 4.1918 4.4072 4.4090 5.2922 5.2966 k = 0.5707 0.0847 0.3195 ( 3647 PWs) bands (ev): -26.7768 -26.7768 -11.5038 -11.4906 -10.6584 -10.6342 -10.6187 -10.6162 -7.4159 -7.4011 -0.4970 -0.4168 -0.0126 0.0748 0.3154 0.3296 4.1388 4.1502 4.4323 4.4503 5.3119 5.3182 k = 0.5761 0.0690 0.3284 ( 3651 PWs) bands (ev): -26.7768 -26.7767 -11.5043 -11.4906 -10.6592 -10.6338 -10.6195 -10.6166 -7.4138 -7.3984 -0.4946 -0.4093 -0.0248 0.0688 0.3087 0.3245 4.0891 4.1035 4.4600 4.4894 5.3340 5.3414 k = 0.5815 0.0533 0.3372 ( 3645 PWs) bands (ev): -26.7767 -26.7767 -11.5048 -11.4906 -10.6600 -10.6334 -10.6203 -10.6170 -7.4117 -7.3958 -0.4929 -0.4031 -0.0355 0.0632 0.3029 0.3201 4.0409 4.0563 4.4849 4.5229 5.3587 5.3661 k = 0.5870 0.0377 0.3461 ( 3645 PWs) bands (ev): -26.7767 -26.7767 -11.5052 -11.4906 -10.6607 -10.6332 -10.6210 -10.6173 -7.4097 -7.3934 -0.4919 -0.3986 -0.0443 0.0584 0.2981 0.3164 3.9952 4.0106 4.5047 4.5492 5.3855 5.3924 k = 0.5924 0.0220 0.3550 ( 3638 PWs) bands (ev): -26.7767 -26.7767 -11.5056 -11.4907 -10.6613 -10.6331 -10.6216 -10.6176 -7.4077 -7.3910 -0.4917 -0.3962 -0.0507 0.0546 0.2941 0.3134 3.9524 3.9672 4.5187 4.5677 5.4140 5.4203 k = 0.5978 0.0063 0.3639 ( 3636 PWs) bands (ev): -26.7767 -26.7767 -11.5059 -11.4908 -10.6618 -10.6331 -10.6221 -10.6179 -7.4058 -7.3889 -0.4924 -0.3960 -0.0545 0.0519 0.2911 0.3111 3.9127 3.9267 4.5270 4.5789 5.4439 5.4495 k = 0.6033-0.0094 0.3727 ( 3638 PWs) bands (ev): -26.7767 -26.7767 -11.5061 -11.4910 -10.6623 -10.6333 -10.6224 -10.6181 -7.4040 -7.3871 -0.4939 -0.3980 -0.0555 0.0505 0.2888 0.3094 3.8763 3.8894 4.5303 4.5836 5.4750 5.4802 k = 0.6087-0.0251 0.3816 ( 3639 PWs) bands (ev): -26.7767 -26.7767 -11.5063 -11.4912 -10.6626 -10.6337 -10.6226 -10.6184 -7.4024 -7.3855 -0.4963 -0.4021 -0.0539 0.0504 0.2874 0.3084 3.8433 3.8555 4.5295 4.5831 5.5072 5.5122 k = 0.6141-0.0408 0.3905 ( 3640 PWs) bands (ev): -26.7767 -26.7767 -11.5064 -11.4913 -10.6628 -10.6342 -10.6226 -10.6185 -7.4010 -7.3842 -0.4993 -0.4079 -0.0499 0.0516 0.2867 0.3080 3.8138 3.8251 4.5255 4.5786 5.5405 5.5454 k = 0.6196-0.0565 0.3994 ( 3644 PWs) bands (ev): -26.7767 -26.7767 -11.5065 -11.4916 -10.6628 -10.6347 -10.6225 -10.6187 -7.3999 -7.3832 -0.5028 -0.4151 -0.0438 0.0538 0.2869 0.3082 3.7877 3.7983 4.5193 4.5714 5.5748 5.5796 k = 0.6250-0.0722 0.4082 ( 3644 PWs) bands (ev): -26.7767 -26.7767 -11.5064 -11.4918 -10.6628 -10.6354 -10.6223 -10.6188 -7.3990 -7.3826 -0.5066 -0.4233 -0.0361 0.0570 0.2877 0.3089 3.7651 3.7749 4.5118 4.5626 5.6098 5.6147 k = 0.6250-0.0722 0.4082 ( 3644 PWs) bands (ev): -26.7767 -26.7767 -11.5064 -11.4918 -10.6628 -10.6354 -10.6223 -10.6188 -7.3990 -7.3826 -0.5066 -0.4233 -0.0361 0.0570 0.2877 0.3089 3.7651 3.7749 4.5118 4.5626 5.6098 5.6147 k = 0.6161-0.0670 0.4228 ( 3640 PWs) bands (ev): -26.7767 -26.7767 -11.5064 -11.4918 -10.6628 -10.6354 -10.6223 -10.6188 -7.3989 -7.3826 -0.5064 -0.4228 -0.0365 0.0570 0.2872 0.3083 3.7652 3.7751 4.5134 4.5646 5.6002 5.6149 k = 0.6071-0.0619 0.4374 ( 3636 PWs) bands (ev): -26.7767 -26.7767 -11.5065 -11.4917 -10.6629 -10.6353 -10.6223 -10.6188 -7.3989 -7.3824 -0.5055 -0.4212 -0.0375 0.0568 0.2857 0.3066 3.7654 3.7755 4.5182 4.5703 5.5825 5.6072 k = 0.5982-0.0567 0.4520 ( 3641 PWs) bands (ev): -26.7767 -26.7767 -11.5066 -11.4917 -10.6630 -10.6352 -10.6223 -10.6189 -7.3988 -7.3821 -0.5041 -0.4188 -0.0392 0.0565 0.2834 0.3037 3.7659 3.7762 4.5259 4.5797 5.5620 5.5926 k = 0.5893-0.0515 0.4666 ( 3653 PWs) bands (ev): -26.7767 -26.7767 -11.5067 -11.4916 -10.6631 -10.6351 -10.6224 -10.6191 -7.3987 -7.3818 -0.5023 -0.4154 -0.0416 0.0560 0.2803 0.2999 3.7664 3.7770 4.5362 4.5923 5.5418 5.5746 k = 0.5804-0.0464 0.4811 ( 3649 PWs) bands (ev): -26.7767 -26.7767 -11.5069 -11.4915 -10.6633 -10.6350 -10.6224 -10.6192 -7.3985 -7.3814 -0.5001 -0.4112 -0.0446 0.0555 0.2767 0.2953 3.7671 3.7779 4.5486 4.6075 5.5239 5.5566 k = 0.5714-0.0412 0.4957 ( 3645 PWs) bands (ev): -26.7767 -26.7767 -11.5070 -11.4914 -10.6635 -10.6348 -10.6225 -10.6194 -7.3983 -7.3809 -0.4975 -0.4063 -0.0482 0.0547 0.2727 0.2903 3.7677 3.7789 4.5624 4.6246 5.5100 5.5408 k = 0.5625-0.0361 0.5103 ( 3637 PWs) bands (ev): -26.7767 -26.7767 -11.5072 -11.4913 -10.6637 -10.6346 -10.6225 -10.6195 -7.3981 -7.3804 -0.4948 -0.4010 -0.0524 0.0538 0.2686 0.2850 3.7683 3.7799 4.5769 4.6428 5.5012 5.5290 k = 0.5536-0.0309 0.5249 ( 3643 PWs) bands (ev): -26.7767 -26.7767 -11.5074 -11.4912 -10.6639 -10.6344 -10.6225 -10.6198 -7.3979 -7.3798 -0.4920 -0.3954 -0.0570 0.0527 0.2646 0.2798 3.7688 3.7807 4.5913 4.6611 5.4981 5.5227 k = 0.5446-0.0258 0.5395 ( 3645 PWs) bands (ev): -26.7767 -26.7767 -11.5075 -11.4911 -10.6641 -10.6342 -10.6226 -10.6200 -7.3976 -7.3793 -0.4893 -0.3898 -0.0618 0.0515 0.2608 0.2749 3.7691 3.7815 4.6048 4.6784 5.5013 5.5229 k = 0.5357-0.0206 0.5541 ( 3654 PWs) bands (ev): -26.7767 -26.7767 -11.5077 -11.4910 -10.6643 -10.6340 -10.6227 -10.6202 -7.3974 -7.3788 -0.4868 -0.3844 -0.0665 0.0502 0.2575 0.2706 3.7694 3.7820 4.6167 4.6938 5.5104 5.5304 k = 0.5268-0.0155 0.5686 ( 3661 PWs) bands (ev): -26.7767 -26.7767 -11.5078 -11.4910 -10.6645 -10.6339 -10.6227 -10.6204 -7.3972 -7.3784 -0.4846 -0.3797 -0.0708 0.0490 0.2548 0.2670 3.7696 3.7824 4.6264 4.7064 5.5246 5.5455 k = 0.5179-0.0103 0.5832 ( 3658 PWs) bands (ev): -26.7767 -26.7767 -11.5079 -11.4909 -10.6647 -10.6337 -10.6227 -10.6205 -7.3970 -7.3781 -0.4830 -0.3760 -0.0744 0.0480 0.2528 0.2644 3.7697 3.7827 4.6334 4.7157 5.5416 5.5674 k = 0.5089-0.0052 0.5978 ( 3668 PWs) bands (ev): -26.7767 -26.7767 -11.5080 -11.4909 -10.6648 -10.6337 -10.6228 -10.6206 -7.3969 -7.3778 -0.4819 -0.3735 -0.0767 0.0473 0.2516 0.2628 3.7697 3.7828 4.6376 4.7213 5.5575 5.5926 k = 0.5000-0.0000 0.6124 ( 3676 PWs) bands (ev): -26.7767 -26.7767 -11.5080 -11.4909 -10.6648 -10.6336 -10.6228 -10.6206 -7.3969 -7.3778 -0.4816 -0.3727 -0.0776 0.0470 0.2511 0.2623 3.7697 3.7828 4.6389 4.7231 5.5646 5.6071 k = 0.5000-0.0000 0.6124 ( 3676 PWs) bands (ev): -26.7767 -26.7767 -11.5080 -11.4909 -10.6648 -10.6336 -10.6228 -10.6206 -7.3969 -7.3778 -0.4816 -0.3727 -0.0776 0.0470 0.2511 0.2623 3.7697 3.7828 4.6389 4.7231 5.5646 5.6071 k = 0.5000 0.0107 0.5973 ( 3662 PWs) bands (ev): -26.7767 -26.7767 -11.5080 -11.4909 -10.6647 -10.6336 -10.6228 -10.6206 -7.3970 -7.3779 -0.4815 -0.3726 -0.0777 0.0469 0.2515 0.2628 3.7718 3.7850 4.6389 4.7230 5.5451 5.5756 k = 0.5000 0.0214 0.5821 ( 3656 PWs) bands (ev): -26.7767 -26.7767 -11.5079 -11.4909 -10.6646 -10.6335 -10.6228 -10.6204 -7.3974 -7.3783 -0.4815 -0.3723 -0.0778 0.0468 0.2526 0.2643 3.7781 3.7916 4.6387 4.7226 5.5019 5.5229 k = 0.5000 0.0321 0.5670 ( 3662 PWs) bands (ev): -26.7767 -26.7767 -11.5078 -11.4908 -10.6645 -10.6333 -10.6229 -10.6202 -7.3980 -7.3791 -0.4814 -0.3720 -0.0779 0.0466 0.2544 0.2668 3.7887 3.8025 4.6382 4.7216 5.4514 5.4685 k = 0.5000 0.0428 0.5519 ( 3654 PWs) bands (ev): -26.7767 -26.7767 -11.5077 -11.4908 -10.6642 -10.6332 -10.6230 -10.6200 -7.3989 -7.3801 -0.4813 -0.3718 -0.0777 0.0465 0.2569 0.2700 3.8035 3.8177 4.6369 4.7196 5.3996 5.4155 k = 0.5000 0.0535 0.5368 ( 3650 PWs) bands (ev): -26.7767 -26.7767 -11.5075 -11.4907 -10.6639 -10.6330 -10.6229 -10.6197 -7.4000 -7.3813 -0.4813 -0.3720 -0.0769 0.0467 0.2600 0.2739 3.8223 3.8371 4.6344 4.7158 5.3493 5.3651 k = 0.5000 0.0642 0.5217 ( 3650 PWs) bands (ev): -26.7767 -26.7767 -11.5072 -11.4906 -10.6636 -10.6328 -10.6229 -10.6193 -7.4013 -7.3828 -0.4816 -0.3728 -0.0751 0.0474 0.2638 0.2783 3.8452 3.8607 4.6298 4.7094 5.3022 5.3181 k = 0.5000 0.0748 0.5065 ( 3640 PWs) bands (ev): -26.7767 -26.7767 -11.5069 -11.4906 -10.6631 -10.6327 -10.6227 -10.6190 -7.4029 -7.3846 -0.4820 -0.3744 -0.0722 0.0486 0.2682 0.2832 3.8721 3.8882 4.6224 4.6990 5.2597 5.2753 k = 0.5000 0.0855 0.4914 ( 3638 PWs) bands (ev): -26.7767 -26.7767 -11.5066 -11.4905 -10.6626 -10.6326 -10.6224 -10.6186 -7.4045 -7.3866 -0.4828 -0.3771 -0.0678 0.0505 0.2732 0.2885 3.9028 3.9195 4.6112 4.6835 5.2232 5.2378 k = 0.5000 0.0962 0.4763 ( 3630 PWs) bands (ev): -26.7767 -26.7767 -11.5062 -11.4904 -10.6620 -10.6327 -10.6219 -10.6182 -7.4063 -7.3887 -0.4840 -0.3809 -0.0618 0.0532 0.2787 0.2941 3.9372 3.9544 4.5951 4.6617 5.1937 5.2065 k = 0.5000 0.1069 0.4612 ( 3640 PWs) bands (ev): -26.7767 -26.7767 -11.5058 -11.4904 -10.6614 -10.6328 -10.6214 -10.6178 -7.4082 -7.3911 -0.4857 -0.3859 -0.0541 0.0567 0.2847 0.3000 3.9751 3.9927 4.5737 4.6329 5.1716 5.1821 k = 0.5000 0.1176 0.4460 ( 3640 PWs) bands (ev): -26.7767 -26.7767 -11.5054 -11.4904 -10.6607 -10.6331 -10.6208 -10.6174 -7.4102 -7.3935 -0.4877 -0.3922 -0.0449 0.0610 0.2912 0.3061 4.0163 4.0338 4.5468 4.5974 5.1565 5.1654 k = 0.5000 0.1283 0.4309 ( 3646 PWs) bands (ev): -26.7767 -26.7767 -11.5049 -11.4904 -10.6599 -10.6334 -10.6201 -10.6170 -7.4123 -7.3961 -0.4902 -0.3995 -0.0342 0.0659 0.2983 0.3125 4.0604 4.0773 4.5148 4.5559 5.1474 5.1564 k = 0.5000 0.1390 0.4158 ( 3644 PWs) bands (ev): -26.7767 -26.7767 -11.5043 -11.4904 -10.6591 -10.6338 -10.6193 -10.6166 -7.4143 -7.3988 -0.4930 -0.4077 -0.0224 0.0714 0.3058 0.3192 4.1069 4.1220 4.4792 4.5103 5.1432 5.1543 k = 0.5000 0.1497 0.4007 ( 3642 PWs) bands (ev): -26.7768 -26.7767 -11.5038 -11.4905 -10.6582 -10.6343 -10.6185 -10.6162 -7.4163 -7.4015 -0.4962 -0.4166 -0.0098 0.0772 0.3140 0.3262 4.1547 4.1658 4.4420 4.4637 5.1433 5.1572 k = 0.5000 0.1604 0.3856 ( 3648 PWs) bands (ev): -26.7768 -26.7768 -11.5032 -11.4906 -10.6573 -10.6349 -10.6177 -10.6157 -7.4183 -7.4043 -0.4995 -0.4259 0.0033 0.0831 0.3226 0.3334 4.1995 4.2056 4.4046 4.4248 5.1468 5.1635 k = 0.5000 0.1711 0.3704 ( 3652 PWs) bands (ev): -26.7768 -26.7768 -11.5026 -11.4908 -10.6563 -10.6355 -10.6169 -10.6153 -7.4202 -7.4070 -0.5029 -0.4355 0.0166 0.0889 0.3317 0.3410 4.2211 4.2414 4.3719 4.4103 5.1526 5.1716 k = 0.5000 0.1818 0.3553 ( 3654 PWs) bands (ev): -26.7768 -26.7768 -11.5019 -11.4909 -10.6554 -10.6362 -10.6162 -10.6149 -7.4220 -7.4097 -0.5063 -0.4452 0.0296 0.0945 0.3411 0.3489 4.2127 4.2444 4.3737 4.4282 5.1595 5.1802 k = 0.5000 0.1925 0.3402 ( 3658 PWs) bands (ev): -26.7768 -26.7768 -11.5013 -11.4912 -10.6543 -10.6369 -10.6154 -10.6144 -7.4236 -7.4124 -0.5095 -0.4548 0.0422 0.0996 0.3507 0.3570 4.1840 4.2113 4.4141 4.4692 5.1664 5.1883 k = 0.5000 0.2031 0.3251 ( 3650 PWs) bands (ev): -26.7768 -26.7768 -11.5006 -11.4914 -10.6533 -10.6377 -10.6148 -10.6140 -7.4251 -7.4149 -0.5125 -0.4640 0.0540 0.1041 0.3604 0.3651 4.1476 4.1686 4.4677 4.5209 5.1724 5.1947 k = 0.5000 0.2138 0.3100 ( 3646 PWs) bands (ev): -26.7768 -26.7768 -11.4999 -11.4917 -10.6522 -10.6385 -10.6141 -10.6136 -7.4263 -7.4173 -0.5151 -0.4729 0.0649 0.1079 0.3698 0.3732 4.1100 4.1257 4.5253 4.5771 5.1765 5.1987 k = 0.5000 0.2245 0.2948 ( 3650 PWs) bands (ev): -26.7768 -26.7768 -11.4992 -11.4921 -10.6512 -10.6393 -10.6136 -10.6133 -7.4274 -7.4195 -0.5172 -0.4811 0.0748 0.1109 0.3787 0.3809 4.0741 4.0859 4.5837 4.6343 5.1783 5.1999 k = 0.5000 0.2352 0.2797 ( 3650 PWs) bands (ev): -26.7768 -26.7768 -11.4985 -11.4925 -10.6501 -10.6401 -10.6132 -10.6130 -7.4282 -7.4215 -0.5187 -0.4887 0.0836 0.1131 0.3868 0.3882 4.0418 4.0505 4.6414 4.6904 5.1779 5.1983 k = 0.5000 0.2459 0.2646 ( 3646 PWs) bands (ev): -26.7768 -26.7768 -11.4978 -11.4930 -10.6490 -10.6410 -10.6128 -10.6127 -7.4287 -7.4234 -0.5195 -0.4956 0.0912 0.1144 0.3938 0.3946 4.0142 4.0205 4.6968 4.7430 5.1756 5.1945 k = 0.5000 0.2566 0.2495 ( 3648 PWs) bands (ev): -26.7768 -26.7768 -11.4971 -11.4935 -10.6480 -10.6420 -10.6125 -10.6124 -7.4290 -7.4250 -0.5195 -0.5017 0.0977 0.1148 0.3996 0.3999 3.9920 3.9964 4.7478 4.7890 5.1719 5.1896 k = 0.5000 0.2673 0.2344 ( 3644 PWs) bands (ev): -26.7768 -26.7768 -11.4964 -11.4940 -10.6469 -10.6429 -10.6123 -10.6123 -7.4290 -7.4263 -0.5188 -0.5069 0.1031 0.1144 0.4038 0.4039 3.9760 3.9787 4.7919 4.8242 5.1678 5.1852 k = 0.5000 0.2780 0.2192 ( 3648 PWs) bands (ev): -26.7768 -26.7768 -11.4958 -11.4946 -10.6459 -10.6439 -10.6122 -10.6122 -7.4288 -7.4274 -0.5171 -0.5112 0.1074 0.1130 0.4064 0.4064 3.9664 3.9677 4.8254 4.8438 5.1671 5.1813 k = 0.5000 0.2887 0.2041 ( 3648 PWs) bands (ev): -26.7768 -26.7768 -11.4952 -11.4952 -10.6449 -10.6449 -10.6121 -10.6121 -7.4282 -7.4282 -0.5146 -0.5146 0.1107 0.1107 0.4073 0.4073 3.9636 3.9636 4.8441 4.8441 5.1732 5.1732 k = 0.5000 0.2887 0.2041 ( 3648 PWs) bands (ev): -26.7768 -26.7768 -11.4952 -11.4952 -10.6449 -10.6449 -10.6121 -10.6121 -7.4282 -7.4282 -0.5146 -0.5146 0.1107 0.1107 0.4073 0.4073 3.9636 3.9636 4.8441 4.8441 5.1732 5.1732 k = 0.4946 0.2855 0.2219 ( 3648 PWs) bands (ev): -26.7768 -26.7768 -11.4958 -11.4946 -10.6459 -10.6439 -10.6122 -10.6122 -7.4288 -7.4274 -0.5172 -0.5111 0.1073 0.1130 0.4064 0.4064 3.9665 3.9678 4.8250 4.8436 5.1671 5.1814 k = 0.4891 0.2824 0.2396 ( 3642 PWs) bands (ev): -26.7768 -26.7768 -11.4965 -11.4940 -10.6469 -10.6429 -10.6123 -10.6123 -7.4291 -7.4263 -0.5188 -0.5067 0.1029 0.1144 0.4037 0.4038 3.9764 3.9792 4.7905 4.8233 5.1683 5.1848 k = 0.4837 0.2793 0.2574 ( 3652 PWs) bands (ev): -26.7768 -26.7768 -11.4971 -11.4934 -10.6480 -10.6419 -10.6125 -10.6125 -7.4290 -7.4249 -0.5195 -0.5014 0.0974 0.1148 0.3993 0.3997 3.9930 3.9974 4.7453 4.7868 5.1744 5.1883 k = 0.4783 0.2761 0.2751 ( 3650 PWs) bands (ev): -26.7768 -26.7768 -11.4978 -11.4929 -10.6491 -10.6410 -10.6128 -10.6127 -7.4287 -7.4232 -0.5194 -0.4952 0.0907 0.1143 0.3934 0.3942 4.0158 4.0223 4.6932 4.7394 5.1825 5.1934 k = 0.4728 0.2730 0.2929 ( 3652 PWs) bands (ev): -26.7768 -26.7768 -11.4985 -11.4925 -10.6502 -10.6401 -10.6132 -10.6130 -7.4281 -7.4214 -0.5186 -0.4881 0.0829 0.1129 0.3861 0.3876 4.0443 4.0532 4.6366 4.6852 5.1917 5.2001 k = 0.4674 0.2698 0.3106 ( 3663 PWs) bands (ev): -26.7768 -26.7768 -11.4993 -11.4921 -10.6513 -10.6392 -10.6137 -10.6133 -7.4273 -7.4193 -0.5170 -0.4804 0.0738 0.1106 0.3778 0.3803 4.0774 4.0895 4.5777 4.6274 5.2021 5.2085 k = 0.4620 0.2667 0.3284 ( 3655 PWs) bands (ev): -26.7768 -26.7768 -11.5000 -11.4917 -10.6524 -10.6384 -10.6142 -10.6137 -7.4262 -7.4170 -0.5149 -0.4719 0.0636 0.1074 0.3687 0.3725 4.1140 4.1301 4.5180 4.5683 5.2139 5.2186 k = 0.4565 0.2636 0.3461 ( 3657 PWs) bands (ev): -26.7768 -26.7768 -11.5007 -11.4914 -10.6534 -10.6376 -10.6148 -10.6141 -7.4249 -7.4146 -0.5122 -0.4629 0.0523 0.1034 0.3593 0.3645 4.1520 4.1732 4.4595 4.5103 5.2271 5.2303 k = 0.4511 0.2604 0.3639 ( 3652 PWs) bands (ev): -26.7768 -26.7768 -11.5013 -11.4911 -10.6545 -10.6368 -10.6155 -10.6145 -7.4234 -7.4120 -0.5092 -0.4536 0.0401 0.0987 0.3496 0.3567 4.1878 4.2149 4.4059 4.4568 5.2420 5.2435 k = 0.4457 0.2573 0.3816 ( 3649 PWs) bands (ev): -26.7768 -26.7768 -11.5020 -11.4909 -10.6555 -10.6361 -10.6163 -10.6149 -7.4217 -7.4093 -0.5061 -0.4440 0.0272 0.0932 0.3402 0.3491 4.2141 4.2428 4.3688 4.4147 5.2583 5.2585 k = 0.4402 0.2542 0.3994 ( 3649 PWs) bands (ev): -26.7768 -26.7768 -11.5026 -11.4908 -10.6565 -10.6354 -10.6171 -10.6154 -7.4199 -7.4066 -0.5028 -0.4345 0.0138 0.0873 0.3313 0.3420 4.2174 4.2305 4.3737 4.3967 5.2745 5.2767 k = 0.4348 0.2510 0.4171 ( 3651 PWs) bands (ev): -26.7768 -26.7768 -11.5032 -11.4906 -10.6575 -10.6348 -10.6179 -10.6158 -7.4179 -7.4039 -0.4998 -0.4254 0.0004 0.0811 0.3229 0.3355 4.1882 4.1918 4.4072 4.4090 5.2922 5.2966 k = 0.4293 0.2479 0.4349 ( 3647 PWs) bands (ev): -26.7768 -26.7768 -11.5038 -11.4906 -10.6584 -10.6342 -10.6187 -10.6162 -7.4159 -7.4011 -0.4970 -0.4168 -0.0126 0.0748 0.3154 0.3296 4.1388 4.1502 4.4323 4.4503 5.3119 5.3182 k = 0.4239 0.2447 0.4526 ( 3651 PWs) bands (ev): -26.7768 -26.7767 -11.5043 -11.4906 -10.6592 -10.6338 -10.6195 -10.6166 -7.4138 -7.3984 -0.4946 -0.4093 -0.0248 0.0688 0.3087 0.3245 4.0891 4.1035 4.4600 4.4894 5.3340 5.3414 k = 0.4185 0.2416 0.4704 ( 3645 PWs) bands (ev): -26.7767 -26.7767 -11.5048 -11.4906 -10.6600 -10.6334 -10.6203 -10.6170 -7.4117 -7.3958 -0.4929 -0.4031 -0.0355 0.0632 0.3029 0.3201 4.0409 4.0563 4.4849 4.5229 5.3587 5.3661 k = 0.4130 0.2385 0.4881 ( 3645 PWs) bands (ev): -26.7767 -26.7767 -11.5052 -11.4906 -10.6607 -10.6332 -10.6210 -10.6173 -7.4097 -7.3934 -0.4919 -0.3986 -0.0443 0.0584 0.2981 0.3164 3.9952 4.0106 4.5047 4.5491 5.3855 5.3924 k = 0.4076 0.2353 0.5059 ( 3638 PWs) bands (ev): -26.7767 -26.7767 -11.5056 -11.4907 -10.6613 -10.6331 -10.6216 -10.6176 -7.4077 -7.3910 -0.4917 -0.3962 -0.0507 0.0546 0.2941 0.3134 3.9524 3.9672 4.5187 4.5677 5.4140 5.4203 k = 0.4022 0.2322 0.5236 ( 3636 PWs) bands (ev): -26.7767 -26.7767 -11.5059 -11.4908 -10.6618 -10.6331 -10.6221 -10.6179 -7.4058 -7.3889 -0.4924 -0.3960 -0.0545 0.0519 0.2911 0.3111 3.9127 3.9267 4.5270 4.5789 5.4439 5.4495 k = 0.3967 0.2291 0.5414 ( 3638 PWs) bands (ev): -26.7767 -26.7767 -11.5061 -11.4910 -10.6623 -10.6333 -10.6224 -10.6181 -7.4040 -7.3871 -0.4939 -0.3980 -0.0555 0.0505 0.2888 0.3094 3.8763 3.8894 4.5303 4.5836 5.4750 5.4802 k = 0.3913 0.2259 0.5591 ( 3639 PWs) bands (ev): -26.7767 -26.7767 -11.5063 -11.4912 -10.6626 -10.6337 -10.6226 -10.6184 -7.4024 -7.3855 -0.4963 -0.4021 -0.0539 0.0504 0.2874 0.3084 3.8433 3.8555 4.5295 4.5831 5.5072 5.5122 k = 0.3859 0.2228 0.5769 ( 3640 PWs) bands (ev): -26.7767 -26.7767 -11.5064 -11.4913 -10.6628 -10.6342 -10.6226 -10.6185 -7.4010 -7.3842 -0.4993 -0.4079 -0.0499 0.0516 0.2867 0.3080 3.8138 3.8251 4.5255 4.5786 5.5405 5.5454 k = 0.3804 0.2196 0.5946 ( 3644 PWs) bands (ev): -26.7767 -26.7767 -11.5065 -11.4916 -10.6628 -10.6347 -10.6225 -10.6187 -7.3999 -7.3832 -0.5028 -0.4151 -0.0438 0.0538 0.2869 0.3082 3.7877 3.7983 4.5193 4.5714 5.5748 5.5796 k = 0.3750 0.2165 0.6124 ( 3644 PWs) bands (ev): -26.7767 -26.7767 -11.5064 -11.4918 -10.6628 -10.6354 -10.6223 -10.6188 -7.3990 -7.3826 -0.5066 -0.4233 -0.0361 0.0570 0.2877 0.3089 3.7651 3.7749 4.5118 4.5626 5.6098 5.6147 k = 0.6250-0.0722 0.4082 ( 3644 PWs) bands (ev): -26.7767 -26.7767 -11.5064 -11.4918 -10.6628 -10.6354 -10.6223 -10.6188 -7.3990 -7.3826 -0.5066 -0.4233 -0.0361 0.0570 0.2877 0.3089 3.7651 3.7749 4.5118 4.5626 5.6098 5.6147 k = 0.6161-0.0876 0.4082 ( 3644 PWs) bands (ev): -26.7767 -26.7767 -11.5063 -11.4922 -10.6625 -10.6365 -10.6219 -10.6189 -7.3978 -7.3821 -0.5133 -0.4374 -0.0221 0.0633 0.2901 0.3110 3.7317 3.7405 4.4981 4.5464 5.6684 5.6736 k = 0.6071-0.1031 0.4082 ( 3640 PWs) bands (ev): -26.7767 -26.7767 -11.5060 -11.4926 -10.6621 -10.6376 -10.6215 -10.6189 -7.3967 -7.3817 -0.5203 -0.4517 -0.0077 0.0698 0.2936 0.3138 3.7003 3.7082 4.4828 4.5282 5.7280 5.7335 k = 0.5982-0.1186 0.4082 ( 3632 PWs) bands (ev): -26.7767 -26.7767 -11.5057 -11.4930 -10.6616 -10.6388 -10.6211 -10.6190 -7.3958 -7.3816 -0.5274 -0.4658 0.0065 0.0762 0.2981 0.3173 3.6712 3.6781 4.4664 4.5085 5.7882 5.7939 k = 0.5893-0.1340 0.4082 ( 3638 PWs) bands (ev): -26.7767 -26.7767 -11.5054 -11.4935 -10.6610 -10.6399 -10.6207 -10.6190 -7.3949 -7.3816 -0.5343 -0.4796 0.0202 0.0823 0.3035 0.3215 3.6442 3.6502 4.4492 4.4878 5.8485 5.8544 k = 0.5804-0.1495 0.4082 ( 3642 PWs) bands (ev): -26.7767 -26.7767 -11.5050 -11.4940 -10.6604 -10.6411 -10.6204 -10.6190 -7.3940 -7.3818 -0.5410 -0.4928 0.0331 0.0878 0.3097 0.3263 3.6195 3.6247 4.4316 4.4665 5.9083 5.9144 k = 0.5714-0.1650 0.4082 ( 3638 PWs) bands (ev): -26.7767 -26.7767 -11.5045 -11.4945 -10.6596 -10.6423 -10.6201 -10.6190 -7.3932 -7.3821 -0.5473 -0.5052 0.0450 0.0925 0.3166 0.3315 3.5972 3.6015 4.4141 4.4452 5.9672 5.9732 k = 0.5625-0.1804 0.4082 ( 3648 PWs) bands (ev): -26.7767 -26.7767 -11.5040 -11.4951 -10.6588 -10.6435 -10.6198 -10.6190 -7.3924 -7.3825 -0.5529 -0.5167 0.0558 0.0964 0.3238 0.3368 3.5773 3.5809 4.3973 4.4245 6.0244 6.0299 k = 0.5536-0.1959 0.4082 ( 3642 PWs) bands (ev): -26.7767 -26.7767 -11.5035 -11.4957 -10.6579 -10.6447 -10.6195 -10.6190 -7.3917 -7.3830 -0.5577 -0.5272 0.0653 0.0993 0.3310 0.3422 3.5599 3.5628 4.3817 4.4050 6.0791 6.0827 k = 0.5446-0.2114 0.4082 ( 3636 PWs) bands (ev): -26.7767 -26.7767 -11.5029 -11.4963 -10.6570 -10.6459 -10.6193 -10.6189 -7.3909 -7.3836 -0.5617 -0.5366 0.0736 0.1014 0.3380 0.3472 3.5450 3.5473 4.3679 4.3872 6.1290 6.1302 k = 0.5357-0.2268 0.4082 ( 3628 PWs) bands (ev): -26.7767 -26.7767 -11.5022 -11.4969 -10.6560 -10.6470 -10.6191 -10.6189 -7.3902 -7.3843 -0.5647 -0.5448 0.0808 0.1026 0.3443 0.3517 3.5328 3.5345 4.3562 4.3716 6.1660 6.1769 k = 0.5268-0.2423 0.4082 ( 3628 PWs) bands (ev): -26.7767 -26.7767 -11.5016 -11.4976 -10.6550 -10.6482 -10.6190 -10.6188 -7.3895 -7.3850 -0.5666 -0.5518 0.0868 0.1029 0.3498 0.3553 3.5232 3.5245 4.3470 4.3586 6.1960 6.2179 k = 0.5179-0.2577 0.4082 ( 3632 PWs) bands (ev): -26.7767 -26.7767 -11.5010 -11.4983 -10.6539 -10.6494 -10.6189 -10.6188 -7.3887 -7.3857 -0.5673 -0.5575 0.0917 0.1023 0.3541 0.3578 3.5164 3.5172 4.3408 4.3485 6.2234 6.2515 k = 0.5089-0.2732 0.4082 ( 3628 PWs) bands (ev): -26.7767 -26.7766 -11.5003 -11.4989 -10.6528 -10.6505 -10.6188 -10.6188 -7.3880 -7.3864 -0.5668 -0.5619 0.0957 0.1010 0.3572 0.3590 3.5124 3.5128 4.3377 4.3416 6.2487 6.2724 k = 0.5000-0.2887 0.4082 ( 3612 PWs) bands (ev): -26.7766 -26.7766 -11.4996 -11.4996 -10.6517 -10.6517 -10.6188 -10.6188 -7.3872 -7.3872 -0.5650 -0.5650 0.0988 0.0988 0.3588 0.3588 3.5111 3.5111 4.3380 4.3380 6.2690 6.2690 Writing output data file RbSb.save init_run : 2.97s CPU 13.21s WALL ( 1 calls) electrons : 166.55s CPU 170.70s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.30s CPU 1.42s WALL ( 1 calls) Called by electrons: c_bands : 166.51s CPU 170.25s WALL ( 1 calls) v_of_rho : 0.06s CPU 0.96s WALL ( 1 calls) v_h : 0.01s CPU 0.05s WALL ( 1 calls) v_xc : 0.05s CPU 0.60s WALL ( 1 calls) newd : 0.34s CPU 0.53s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.04s WALL ( 253 calls) cegterg : 143.22s CPU 144.28s WALL ( 671 calls) Called by sum_band: Called by *egterg: h_psi : 78.09s CPU 83.84s WALL ( 12064 calls) s_psi : 5.63s CPU 6.08s WALL ( 12064 calls) g_psi : 0.11s CPU 0.27s WALL ( 11140 calls) cdiaghg : 39.26s CPU 36.01s WALL ( 11393 calls) cegterg:over : 9.86s CPU 8.49s WALL ( 11140 calls) cegterg:upda : 0.70s CPU 2.44s WALL ( 11140 calls) cegterg:last : 0.90s CPU 1.48s WALL ( 1727 calls) Called by h_psi: h_psi:vloc : 67.04s CPU 72.21s WALL ( 12064 calls) h_psi:vnl : 11.01s CPU 11.41s WALL ( 12064 calls) add_vuspsi : 2.66s CPU 4.41s WALL ( 12064 calls) General routines calbec : 8.33s CPU 6.95s WALL ( 12064 calls) fft : 0.31s CPU 1.15s WALL ( 19 calls) ffts : 0.02s CPU 0.02s WALL ( 4 calls) fftw : 62.78s CPU 66.55s WALL ( 437704 calls) interpolate : 0.06s CPU 0.07s WALL ( 4 calls) davcio : 0.01s CPU 0.67s WALL ( 506 calls) Parallel routines fft_scatter : 39.95s CPU 41.99s WALL ( 437727 calls) PWSCF : 3m12.24s CPU 4m30.53s WALL This run was terminated on: 17:56:38 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=