Program PWSCF v.5.1.1 starts on 30Jul2015 at 17:30:54 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: ./PbS.save/ file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 19 17 5 439 361 59 Max 20 18 6 444 371 64 Sum 931 823 253 21125 17631 2909 bravais-lattice index = 14 lattice parameter (alat) = 7.9746 a.u. unit-cell volume = 404.8570 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.974644 celldm(2)= 1.000000 celldm(3)= 0.921801 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 0.921801 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.084833 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Pb read from file: /home/autes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 S 6.00 32.06500 S( 1.00) Pb 14.00 207.20000 Pb( 1.00) 12 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 = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-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 = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 368 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027174 k( 2) = ( 0.0116279 0.0067134 -0.0000000), wk = 0.0027174 k( 3) = ( 0.0232558 0.0134267 -0.0000000), wk = 0.0027174 k( 4) = ( 0.0348837 0.0201401 -0.0000000), wk = 0.0027174 k( 5) = ( 0.0465116 0.0268535 -0.0000000), wk = 0.0027174 k( 6) = ( 0.0581395 0.0335669 -0.0000000), wk = 0.0027174 k( 7) = ( 0.0697674 0.0402803 -0.0000000), wk = 0.0027174 k( 8) = ( 0.0813954 0.0469936 -0.0000000), wk = 0.0027174 k( 9) = ( 0.0930233 0.0537070 -0.0000000), wk = 0.0027174 k( 10) = ( 0.1046512 0.0604204 -0.0000000), wk = 0.0027174 k( 11) = ( 0.1162791 0.0671338 -0.0000000), wk = 0.0027174 k( 12) = ( 0.1279070 0.0738471 -0.0000000), wk = 0.0027174 k( 13) = ( 0.1395349 0.0805605 -0.0000000), wk = 0.0027174 k( 14) = ( 0.1511628 0.0872739 -0.0000000), wk = 0.0027174 k( 15) = ( 0.1627907 0.0939873 -0.0000000), wk = 0.0027174 k( 16) = ( 0.1744186 0.1007006 -0.0000000), wk = 0.0027174 k( 17) = ( 0.1860465 0.1074140 -0.0000000), wk = 0.0027174 k( 18) = ( 0.1976744 0.1141274 -0.0000000), wk = 0.0027174 k( 19) = ( 0.2093023 0.1208408 -0.0000000), wk = 0.0027174 k( 20) = ( 0.2209302 0.1275541 -0.0000000), wk = 0.0027174 k( 21) = ( 0.2325581 0.1342675 -0.0000000), wk = 0.0027174 k( 22) = ( 0.2441860 0.1409809 -0.0000000), wk = 0.0027174 k( 23) = ( 0.2558140 0.1476943 -0.0000000), wk = 0.0027174 k( 24) = ( 0.2674419 0.1544076 -0.0000000), wk = 0.0027174 k( 25) = ( 0.2790698 0.1611210 -0.0000000), wk = 0.0027174 k( 26) = ( 0.2906977 0.1678344 -0.0000000), wk = 0.0027174 k( 27) = ( 0.3023256 0.1745478 -0.0000000), wk = 0.0027174 k( 28) = ( 0.3139535 0.1812611 -0.0000000), wk = 0.0027174 k( 29) = ( 0.3255814 0.1879745 -0.0000000), wk = 0.0027174 k( 30) = ( 0.3372093 0.1946879 -0.0000000), wk = 0.0027174 k( 31) = ( 0.3488372 0.2014013 -0.0000000), wk = 0.0027174 k( 32) = ( 0.3604651 0.2081146 -0.0000000), wk = 0.0027174 k( 33) = ( 0.3720930 0.2148280 -0.0000000), wk = 0.0027174 k( 34) = ( 0.3837209 0.2215414 -0.0000000), wk = 0.0027174 k( 35) = ( 0.3953488 0.2282548 -0.0000000), wk = 0.0027174 k( 36) = ( 0.4069767 0.2349681 -0.0000000), wk = 0.0027174 k( 37) = ( 0.4186047 0.2416815 -0.0000000), wk = 0.0027174 k( 38) = ( 0.4302326 0.2483949 -0.0000000), wk = 0.0027174 k( 39) = ( 0.4418605 0.2551083 -0.0000000), wk = 0.0027174 k( 40) = ( 0.4534884 0.2618216 -0.0000000), wk = 0.0027174 k( 41) = ( 0.4651163 0.2685350 -0.0000000), wk = 0.0027174 k( 42) = ( 0.4767442 0.2752484 -0.0000000), wk = 0.0027174 k( 43) = ( 0.4883721 0.2819618 -0.0000000), wk = 0.0027174 k( 44) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027174 k( 45) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027174 k( 46) = ( 0.4933333 0.3002221 -0.0000000), wk = 0.0027174 k( 47) = ( 0.4866667 0.3117692 -0.0000000), wk = 0.0027174 k( 48) = ( 0.4800000 0.3233162 -0.0000000), wk = 0.0027174 k( 49) = ( 0.4733333 0.3348632 -0.0000000), wk = 0.0027174 k( 50) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0027174 k( 51) = ( 0.4600000 0.3579572 -0.0000000), wk = 0.0027174 k( 52) = ( 0.4533333 0.3695042 -0.0000000), wk = 0.0027174 k( 53) = ( 0.4466667 0.3810512 -0.0000000), wk = 0.0027174 k( 54) = ( 0.4400000 0.3925982 -0.0000000), wk = 0.0027174 k( 55) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0027174 k( 56) = ( 0.4266667 0.4156922 -0.0000000), wk = 0.0027174 k( 57) = ( 0.4200000 0.4272392 -0.0000000), wk = 0.0027174 k( 58) = ( 0.4133333 0.4387862 -0.0000000), wk = 0.0027174 k( 59) = ( 0.4066667 0.4503332 -0.0000000), wk = 0.0027174 k( 60) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0027174 k( 61) = ( 0.3933333 0.4734272 -0.0000000), wk = 0.0027174 k( 62) = ( 0.3866667 0.4849742 -0.0000000), wk = 0.0027174 k( 63) = ( 0.3800000 0.4965212 -0.0000000), wk = 0.0027174 k( 64) = ( 0.3733333 0.5080682 -0.0000000), wk = 0.0027174 k( 65) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0027174 k( 66) = ( 0.3600000 0.5311622 -0.0000000), wk = 0.0027174 k( 67) = ( 0.3533333 0.5427092 -0.0000000), wk = 0.0027174 k( 68) = ( 0.3466667 0.5542563 -0.0000000), wk = 0.0027174 k( 69) = ( 0.3400000 0.5658033 -0.0000000), wk = 0.0027174 k( 70) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027174 k( 71) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027174 k( 72) = ( 0.3266667 0.5658033 -0.0000000), wk = 0.0027174 k( 73) = ( 0.3200000 0.5542563 -0.0000000), wk = 0.0027174 k( 74) = ( 0.3133333 0.5427092 -0.0000000), wk = 0.0027174 k( 75) = ( 0.3066667 0.5311623 -0.0000000), wk = 0.0027174 k( 76) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0027174 k( 77) = ( 0.2933333 0.5080682 -0.0000000), wk = 0.0027174 k( 78) = ( 0.2866667 0.4965212 -0.0000000), wk = 0.0027174 k( 79) = ( 0.2800000 0.4849742 -0.0000000), wk = 0.0027174 k( 80) = ( 0.2733333 0.4734272 -0.0000000), wk = 0.0027174 k( 81) = ( 0.2666667 0.4618802 -0.0000000), wk = 0.0027174 k( 82) = ( 0.2600000 0.4503332 -0.0000000), wk = 0.0027174 k( 83) = ( 0.2533333 0.4387862 -0.0000000), wk = 0.0027174 k( 84) = ( 0.2466667 0.4272392 -0.0000000), wk = 0.0027174 k( 85) = ( 0.2400000 0.4156922 -0.0000000), wk = 0.0027174 k( 86) = ( 0.2333333 0.4041452 -0.0000000), wk = 0.0027174 k( 87) = ( 0.2266667 0.3925982 -0.0000000), wk = 0.0027174 k( 88) = ( 0.2200000 0.3810512 -0.0000000), wk = 0.0027174 k( 89) = ( 0.2133333 0.3695042 -0.0000000), wk = 0.0027174 k( 90) = ( 0.2066667 0.3579572 -0.0000000), wk = 0.0027174 k( 91) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0027174 k( 92) = ( 0.1933333 0.3348632 -0.0000000), wk = 0.0027174 k( 93) = ( 0.1866667 0.3233162 -0.0000000), wk = 0.0027174 k( 94) = ( 0.1800000 0.3117691 -0.0000000), wk = 0.0027174 k( 95) = ( 0.1733333 0.3002221 -0.0000000), wk = 0.0027174 k( 96) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0027174 k( 97) = ( 0.1600000 0.2771281 -0.0000000), wk = 0.0027174 k( 98) = ( 0.1533333 0.2655811 -0.0000000), wk = 0.0027174 k( 99) = ( 0.1466667 0.2540341 -0.0000000), wk = 0.0027174 k( 100) = ( 0.1400000 0.2424871 -0.0000000), wk = 0.0027174 k( 101) = ( 0.1333333 0.2309401 -0.0000000), wk = 0.0027174 k( 102) = ( 0.1266667 0.2193931 -0.0000000), wk = 0.0027174 k( 103) = ( 0.1200000 0.2078461 -0.0000000), wk = 0.0027174 k( 104) = ( 0.1133333 0.1962991 -0.0000000), wk = 0.0027174 k( 105) = ( 0.1066667 0.1847521 -0.0000000), wk = 0.0027174 k( 106) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0027174 k( 107) = ( 0.0933333 0.1616581 -0.0000000), wk = 0.0027174 k( 108) = ( 0.0866667 0.1501111 -0.0000000), wk = 0.0027174 k( 109) = ( 0.0800000 0.1385641 -0.0000000), wk = 0.0027174 k( 110) = ( 0.0733333 0.1270171 -0.0000000), wk = 0.0027174 k( 111) = ( 0.0666667 0.1154701 -0.0000000), wk = 0.0027174 k( 112) = ( 0.0600000 0.1039230 -0.0000000), wk = 0.0027174 k( 113) = ( 0.0533333 0.0923760 -0.0000000), wk = 0.0027174 k( 114) = ( 0.0466667 0.0808290 -0.0000000), wk = 0.0027174 k( 115) = ( 0.0400000 0.0692820 -0.0000000), wk = 0.0027174 k( 116) = ( 0.0333333 0.0577350 -0.0000000), wk = 0.0027174 k( 117) = ( 0.0266667 0.0461880 -0.0000000), wk = 0.0027174 k( 118) = ( 0.0200000 0.0346410 -0.0000000), wk = 0.0027174 k( 119) = ( 0.0133333 0.0230940 -0.0000000), wk = 0.0027174 k( 120) = ( 0.0066667 0.0115470 -0.0000000), wk = 0.0027174 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027174 k( 122) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027174 k( 123) = ( 0.0000000 0.0000000 0.0132297), wk = 0.0027174 k( 124) = ( 0.0000000 0.0000000 0.0264593), wk = 0.0027174 k( 125) = ( 0.0000000 0.0000000 0.0396890), wk = 0.0027174 k( 126) = ( 0.0000000 0.0000000 0.0529187), wk = 0.0027174 k( 127) = ( 0.0000000 0.0000000 0.0661483), wk = 0.0027174 k( 128) = ( 0.0000000 0.0000000 0.0793780), wk = 0.0027174 k( 129) = ( 0.0000000 0.0000000 0.0926077), wk = 0.0027174 k( 130) = ( 0.0000000 0.0000000 0.1058374), wk = 0.0027174 k( 131) = ( 0.0000000 0.0000000 0.1190670), wk = 0.0027174 k( 132) = ( 0.0000000 0.0000000 0.1322967), wk = 0.0027174 k( 133) = ( 0.0000000 0.0000000 0.1455264), wk = 0.0027174 k( 134) = ( 0.0000000 0.0000000 0.1587560), wk = 0.0027174 k( 135) = ( 0.0000000 0.0000000 0.1719857), wk = 0.0027174 k( 136) = ( 0.0000000 0.0000000 0.1852154), wk = 0.0027174 k( 137) = ( 0.0000000 0.0000000 0.1984450), wk = 0.0027174 k( 138) = ( 0.0000000 0.0000000 0.2116747), wk = 0.0027174 k( 139) = ( 0.0000000 0.0000000 0.2249044), wk = 0.0027174 k( 140) = ( 0.0000000 0.0000000 0.2381341), wk = 0.0027174 k( 141) = ( 0.0000000 0.0000000 0.2513637), wk = 0.0027174 k( 142) = ( 0.0000000 0.0000000 0.2645934), wk = 0.0027174 k( 143) = ( 0.0000000 0.0000000 0.2778231), wk = 0.0027174 k( 144) = ( 0.0000000 0.0000000 0.2910527), wk = 0.0027174 k( 145) = ( 0.0000000 0.0000000 0.3042824), wk = 0.0027174 k( 146) = ( 0.0000000 0.0000000 0.3175121), wk = 0.0027174 k( 147) = ( 0.0000000 0.0000000 0.3307417), wk = 0.0027174 k( 148) = ( 0.0000000 0.0000000 0.3439714), wk = 0.0027174 k( 149) = ( 0.0000000 0.0000000 0.3572011), wk = 0.0027174 k( 150) = ( 0.0000000 0.0000000 0.3704307), wk = 0.0027174 k( 151) = ( 0.0000000 0.0000000 0.3836604), wk = 0.0027174 k( 152) = ( 0.0000000 0.0000000 0.3968901), wk = 0.0027174 k( 153) = ( 0.0000000 0.0000000 0.4101198), wk = 0.0027174 k( 154) = ( 0.0000000 0.0000000 0.4233494), wk = 0.0027174 k( 155) = ( 0.0000000 0.0000000 0.4365791), wk = 0.0027174 k( 156) = ( 0.0000000 0.0000000 0.4498088), wk = 0.0027174 k( 157) = ( 0.0000000 0.0000000 0.4630384), wk = 0.0027174 k( 158) = ( 0.0000000 0.0000000 0.4762681), wk = 0.0027174 k( 159) = ( 0.0000000 0.0000000 0.4894978), wk = 0.0027174 k( 160) = ( 0.0000000 0.0000000 0.5027274), wk = 0.0027174 k( 161) = ( 0.0000000 0.0000000 0.5159571), wk = 0.0027174 k( 162) = ( 0.0000000 0.0000000 0.5291868), wk = 0.0027174 k( 163) = ( 0.0000000 0.0000000 0.5424165), wk = 0.0027174 k( 164) = ( 0.0000000 0.0000000 0.5424165), wk = 0.0027174 k( 165) = ( 0.0116279 0.0067134 0.5424165), wk = 0.0027174 k( 166) = ( 0.0232558 0.0134267 0.5424165), wk = 0.0027174 k( 167) = ( 0.0348837 0.0201401 0.5424165), wk = 0.0027174 k( 168) = ( 0.0465116 0.0268535 0.5424165), wk = 0.0027174 k( 169) = ( 0.0581395 0.0335669 0.5424165), wk = 0.0027174 k( 170) = ( 0.0697674 0.0402803 0.5424165), wk = 0.0027174 k( 171) = ( 0.0813954 0.0469936 0.5424165), wk = 0.0027174 k( 172) = ( 0.0930233 0.0537070 0.5424165), wk = 0.0027174 k( 173) = ( 0.1046512 0.0604204 0.5424165), wk = 0.0027174 k( 174) = ( 0.1162791 0.0671338 0.5424165), wk = 0.0027174 k( 175) = ( 0.1279070 0.0738471 0.5424165), wk = 0.0027174 k( 176) = ( 0.1395349 0.0805605 0.5424165), wk = 0.0027174 k( 177) = ( 0.1511628 0.0872739 0.5424165), wk = 0.0027174 k( 178) = ( 0.1627907 0.0939873 0.5424165), wk = 0.0027174 k( 179) = ( 0.1744186 0.1007006 0.5424165), wk = 0.0027174 k( 180) = ( 0.1860465 0.1074140 0.5424165), wk = 0.0027174 k( 181) = ( 0.1976744 0.1141274 0.5424165), wk = 0.0027174 k( 182) = ( 0.2093023 0.1208408 0.5424165), wk = 0.0027174 k( 183) = ( 0.2209302 0.1275541 0.5424165), wk = 0.0027174 k( 184) = ( 0.2325581 0.1342675 0.5424165), wk = 0.0027174 k( 185) = ( 0.2441860 0.1409809 0.5424165), wk = 0.0027174 k( 186) = ( 0.2558140 0.1476943 0.5424165), wk = 0.0027174 k( 187) = ( 0.2674419 0.1544076 0.5424165), wk = 0.0027174 k( 188) = ( 0.2790698 0.1611210 0.5424165), wk = 0.0027174 k( 189) = ( 0.2906977 0.1678344 0.5424165), wk = 0.0027174 k( 190) = ( 0.3023256 0.1745478 0.5424165), wk = 0.0027174 k( 191) = ( 0.3139535 0.1812611 0.5424165), wk = 0.0027174 k( 192) = ( 0.3255814 0.1879745 0.5424165), wk = 0.0027174 k( 193) = ( 0.3372093 0.1946879 0.5424165), wk = 0.0027174 k( 194) = ( 0.3488372 0.2014013 0.5424165), wk = 0.0027174 k( 195) = ( 0.3604651 0.2081146 0.5424165), wk = 0.0027174 k( 196) = ( 0.3720930 0.2148280 0.5424165), wk = 0.0027174 k( 197) = ( 0.3837209 0.2215414 0.5424165), wk = 0.0027174 k( 198) = ( 0.3953488 0.2282548 0.5424165), wk = 0.0027174 k( 199) = ( 0.4069767 0.2349681 0.5424165), wk = 0.0027174 k( 200) = ( 0.4186047 0.2416815 0.5424165), wk = 0.0027174 k( 201) = ( 0.4302326 0.2483949 0.5424165), wk = 0.0027174 k( 202) = ( 0.4418605 0.2551083 0.5424165), wk = 0.0027174 k( 203) = ( 0.4534884 0.2618216 0.5424165), wk = 0.0027174 k( 204) = ( 0.4651163 0.2685350 0.5424165), wk = 0.0027174 k( 205) = ( 0.4767442 0.2752484 0.5424165), wk = 0.0027174 k( 206) = ( 0.4883721 0.2819618 0.5424165), wk = 0.0027174 k( 207) = ( 0.5000000 0.2886751 0.5424165), wk = 0.0027174 k( 208) = ( 0.5000000 0.2886751 0.5424165), wk = 0.0027174 k( 209) = ( 0.4933333 0.3002221 0.5424165), wk = 0.0027174 k( 210) = ( 0.4866667 0.3117692 0.5424165), wk = 0.0027174 k( 211) = ( 0.4800000 0.3233162 0.5424165), wk = 0.0027174 k( 212) = ( 0.4733333 0.3348632 0.5424165), wk = 0.0027174 k( 213) = ( 0.4666667 0.3464102 0.5424165), wk = 0.0027174 k( 214) = ( 0.4600000 0.3579572 0.5424165), wk = 0.0027174 k( 215) = ( 0.4533333 0.3695042 0.5424165), wk = 0.0027174 k( 216) = ( 0.4466667 0.3810512 0.5424165), wk = 0.0027174 k( 217) = ( 0.4400000 0.3925982 0.5424165), wk = 0.0027174 k( 218) = ( 0.4333333 0.4041452 0.5424165), wk = 0.0027174 k( 219) = ( 0.4266667 0.4156922 0.5424165), wk = 0.0027174 k( 220) = ( 0.4200000 0.4272392 0.5424165), wk = 0.0027174 k( 221) = ( 0.4133333 0.4387862 0.5424165), wk = 0.0027174 k( 222) = ( 0.4066667 0.4503332 0.5424165), wk = 0.0027174 k( 223) = ( 0.4000000 0.4618802 0.5424165), wk = 0.0027174 k( 224) = ( 0.3933333 0.4734272 0.5424165), wk = 0.0027174 k( 225) = ( 0.3866667 0.4849742 0.5424165), wk = 0.0027174 k( 226) = ( 0.3800000 0.4965212 0.5424165), wk = 0.0027174 k( 227) = ( 0.3733333 0.5080682 0.5424165), wk = 0.0027174 k( 228) = ( 0.3666667 0.5196152 0.5424165), wk = 0.0027174 k( 229) = ( 0.3600000 0.5311622 0.5424165), wk = 0.0027174 k( 230) = ( 0.3533333 0.5427092 0.5424165), wk = 0.0027174 k( 231) = ( 0.3466667 0.5542563 0.5424165), wk = 0.0027174 k( 232) = ( 0.3400000 0.5658033 0.5424165), wk = 0.0027174 k( 233) = ( 0.3333333 0.5773503 0.5424165), wk = 0.0027174 k( 234) = ( 0.3333333 0.5773503 0.5424165), wk = 0.0027174 k( 235) = ( 0.3266667 0.5658033 0.5424165), wk = 0.0027174 k( 236) = ( 0.3200000 0.5542563 0.5424165), wk = 0.0027174 k( 237) = ( 0.3133333 0.5427092 0.5424165), wk = 0.0027174 k( 238) = ( 0.3066667 0.5311623 0.5424165), wk = 0.0027174 k( 239) = ( 0.3000000 0.5196152 0.5424165), wk = 0.0027174 k( 240) = ( 0.2933333 0.5080682 0.5424165), wk = 0.0027174 k( 241) = ( 0.2866667 0.4965212 0.5424165), wk = 0.0027174 k( 242) = ( 0.2800000 0.4849742 0.5424165), wk = 0.0027174 k( 243) = ( 0.2733333 0.4734272 0.5424165), wk = 0.0027174 k( 244) = ( 0.2666667 0.4618802 0.5424165), wk = 0.0027174 k( 245) = ( 0.2600000 0.4503332 0.5424165), wk = 0.0027174 k( 246) = ( 0.2533333 0.4387862 0.5424165), wk = 0.0027174 k( 247) = ( 0.2466667 0.4272392 0.5424165), wk = 0.0027174 k( 248) = ( 0.2400000 0.4156922 0.5424165), wk = 0.0027174 k( 249) = ( 0.2333333 0.4041452 0.5424165), wk = 0.0027174 k( 250) = ( 0.2266667 0.3925982 0.5424165), wk = 0.0027174 k( 251) = ( 0.2200000 0.3810512 0.5424165), wk = 0.0027174 k( 252) = ( 0.2133333 0.3695042 0.5424165), wk = 0.0027174 k( 253) = ( 0.2066667 0.3579572 0.5424165), wk = 0.0027174 k( 254) = ( 0.2000000 0.3464102 0.5424165), wk = 0.0027174 k( 255) = ( 0.1933333 0.3348632 0.5424165), wk = 0.0027174 k( 256) = ( 0.1866667 0.3233162 0.5424165), wk = 0.0027174 k( 257) = ( 0.1800000 0.3117691 0.5424165), wk = 0.0027174 k( 258) = ( 0.1733333 0.3002221 0.5424165), wk = 0.0027174 k( 259) = ( 0.1666667 0.2886751 0.5424165), wk = 0.0027174 k( 260) = ( 0.1600000 0.2771281 0.5424165), wk = 0.0027174 k( 261) = ( 0.1533333 0.2655811 0.5424165), wk = 0.0027174 k( 262) = ( 0.1466667 0.2540341 0.5424165), wk = 0.0027174 k( 263) = ( 0.1400000 0.2424871 0.5424165), wk = 0.0027174 k( 264) = ( 0.1333333 0.2309401 0.5424165), wk = 0.0027174 k( 265) = ( 0.1266667 0.2193931 0.5424165), wk = 0.0027174 k( 266) = ( 0.1200000 0.2078461 0.5424165), wk = 0.0027174 k( 267) = ( 0.1133333 0.1962991 0.5424165), wk = 0.0027174 k( 268) = ( 0.1066667 0.1847521 0.5424165), wk = 0.0027174 k( 269) = ( 0.1000000 0.1732051 0.5424165), wk = 0.0027174 k( 270) = ( 0.0933333 0.1616581 0.5424165), wk = 0.0027174 k( 271) = ( 0.0866667 0.1501111 0.5424165), wk = 0.0027174 k( 272) = ( 0.0800000 0.1385641 0.5424165), wk = 0.0027174 k( 273) = ( 0.0733333 0.1270171 0.5424165), wk = 0.0027174 k( 274) = ( 0.0666667 0.1154701 0.5424165), wk = 0.0027174 k( 275) = ( 0.0600000 0.1039230 0.5424165), wk = 0.0027174 k( 276) = ( 0.0533333 0.0923760 0.5424165), wk = 0.0027174 k( 277) = ( 0.0466667 0.0808290 0.5424165), wk = 0.0027174 k( 278) = ( 0.0400000 0.0692820 0.5424165), wk = 0.0027174 k( 279) = ( 0.0333333 0.0577350 0.5424165), wk = 0.0027174 k( 280) = ( 0.0266667 0.0461880 0.5424165), wk = 0.0027174 k( 281) = ( 0.0200000 0.0346410 0.5424165), wk = 0.0027174 k( 282) = ( 0.0133333 0.0230940 0.5424165), wk = 0.0027174 k( 283) = ( 0.0066667 0.0115470 0.5424165), wk = 0.0027174 k( 284) = ( 0.0000000 0.0000000 0.5424165), wk = 0.0027174 k( 285) = ( 0.5000000 0.2886751 0.5424165), wk = 0.0027174 k( 286) = ( 0.5000000 0.2886751 0.5291868), wk = 0.0027174 k( 287) = ( 0.5000000 0.2886751 0.5159571), wk = 0.0027174 k( 288) = ( 0.5000000 0.2886751 0.5027274), wk = 0.0027174 k( 289) = ( 0.5000000 0.2886751 0.4894978), wk = 0.0027174 k( 290) = ( 0.5000000 0.2886751 0.4762681), wk = 0.0027174 k( 291) = ( 0.5000000 0.2886751 0.4630384), wk = 0.0027174 k( 292) = ( 0.5000000 0.2886751 0.4498088), wk = 0.0027174 k( 293) = ( 0.5000000 0.2886751 0.4365791), wk = 0.0027174 k( 294) = ( 0.5000000 0.2886751 0.4233494), wk = 0.0027174 k( 295) = ( 0.5000000 0.2886751 0.4101198), wk = 0.0027174 k( 296) = ( 0.5000000 0.2886751 0.3968901), wk = 0.0027174 k( 297) = ( 0.5000000 0.2886751 0.3836604), wk = 0.0027174 k( 298) = ( 0.5000000 0.2886751 0.3704307), wk = 0.0027174 k( 299) = ( 0.5000000 0.2886751 0.3572011), wk = 0.0027174 k( 300) = ( 0.5000000 0.2886751 0.3439714), wk = 0.0027174 k( 301) = ( 0.5000000 0.2886751 0.3307417), wk = 0.0027174 k( 302) = ( 0.5000000 0.2886751 0.3175121), wk = 0.0027174 k( 303) = ( 0.5000000 0.2886751 0.3042824), wk = 0.0027174 k( 304) = ( 0.5000000 0.2886751 0.2910527), wk = 0.0027174 k( 305) = ( 0.5000000 0.2886751 0.2778231), wk = 0.0027174 k( 306) = ( 0.5000000 0.2886751 0.2645934), wk = 0.0027174 k( 307) = ( 0.5000000 0.2886751 0.2513637), wk = 0.0027174 k( 308) = ( 0.5000000 0.2886751 0.2381341), wk = 0.0027174 k( 309) = ( 0.5000000 0.2886751 0.2249044), wk = 0.0027174 k( 310) = ( 0.5000000 0.2886751 0.2116747), wk = 0.0027174 k( 311) = ( 0.5000000 0.2886751 0.1984450), wk = 0.0027174 k( 312) = ( 0.5000000 0.2886751 0.1852154), wk = 0.0027174 k( 313) = ( 0.5000000 0.2886751 0.1719857), wk = 0.0027174 k( 314) = ( 0.5000000 0.2886751 0.1587560), wk = 0.0027174 k( 315) = ( 0.5000000 0.2886751 0.1455264), wk = 0.0027174 k( 316) = ( 0.5000000 0.2886751 0.1322967), wk = 0.0027174 k( 317) = ( 0.5000000 0.2886751 0.1190670), wk = 0.0027174 k( 318) = ( 0.5000000 0.2886751 0.1058374), wk = 0.0027174 k( 319) = ( 0.5000000 0.2886751 0.0926077), wk = 0.0027174 k( 320) = ( 0.5000000 0.2886751 0.0793780), wk = 0.0027174 k( 321) = ( 0.5000000 0.2886751 0.0661483), wk = 0.0027174 k( 322) = ( 0.5000000 0.2886751 0.0529187), wk = 0.0027174 k( 323) = ( 0.5000000 0.2886751 0.0396890), wk = 0.0027174 k( 324) = ( 0.5000000 0.2886751 0.0264593), wk = 0.0027174 k( 325) = ( 0.5000000 0.2886751 0.0132297), wk = 0.0027174 k( 326) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027174 k( 327) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027174 k( 328) = ( 0.3333333 0.5773503 0.0132297), wk = 0.0027174 k( 329) = ( 0.3333333 0.5773503 0.0264593), wk = 0.0027174 k( 330) = ( 0.3333333 0.5773503 0.0396890), wk = 0.0027174 k( 331) = ( 0.3333333 0.5773503 0.0529187), wk = 0.0027174 k( 332) = ( 0.3333333 0.5773503 0.0661483), wk = 0.0027174 k( 333) = ( 0.3333333 0.5773503 0.0793780), wk = 0.0027174 k( 334) = ( 0.3333333 0.5773503 0.0926077), wk = 0.0027174 k( 335) = ( 0.3333333 0.5773503 0.1058374), wk = 0.0027174 k( 336) = ( 0.3333333 0.5773503 0.1190670), wk = 0.0027174 k( 337) = ( 0.3333333 0.5773503 0.1322967), wk = 0.0027174 k( 338) = ( 0.3333333 0.5773503 0.1455264), wk = 0.0027174 k( 339) = ( 0.3333333 0.5773503 0.1587560), wk = 0.0027174 k( 340) = ( 0.3333333 0.5773503 0.1719857), wk = 0.0027174 k( 341) = ( 0.3333333 0.5773503 0.1852154), wk = 0.0027174 k( 342) = ( 0.3333333 0.5773503 0.1984450), wk = 0.0027174 k( 343) = ( 0.3333333 0.5773503 0.2116747), wk = 0.0027174 k( 344) = ( 0.3333333 0.5773503 0.2249044), wk = 0.0027174 k( 345) = ( 0.3333333 0.5773503 0.2381341), wk = 0.0027174 k( 346) = ( 0.3333333 0.5773503 0.2513637), wk = 0.0027174 k( 347) = ( 0.3333333 0.5773503 0.2645934), wk = 0.0027174 k( 348) = ( 0.3333333 0.5773503 0.2778231), wk = 0.0027174 k( 349) = ( 0.3333333 0.5773503 0.2910527), wk = 0.0027174 k( 350) = ( 0.3333333 0.5773503 0.3042824), wk = 0.0027174 k( 351) = ( 0.3333333 0.5773503 0.3175121), wk = 0.0027174 k( 352) = ( 0.3333333 0.5773503 0.3307417), wk = 0.0027174 k( 353) = ( 0.3333333 0.5773503 0.3439714), wk = 0.0027174 k( 354) = ( 0.3333333 0.5773503 0.3572011), wk = 0.0027174 k( 355) = ( 0.3333333 0.5773503 0.3704307), wk = 0.0027174 k( 356) = ( 0.3333333 0.5773503 0.3836604), wk = 0.0027174 k( 357) = ( 0.3333333 0.5773503 0.3968901), wk = 0.0027174 k( 358) = ( 0.3333333 0.5773503 0.4101198), wk = 0.0027174 k( 359) = ( 0.3333333 0.5773503 0.4233494), wk = 0.0027174 k( 360) = ( 0.3333333 0.5773503 0.4365791), wk = 0.0027174 k( 361) = ( 0.3333333 0.5773503 0.4498088), wk = 0.0027174 k( 362) = ( 0.3333333 0.5773503 0.4630384), wk = 0.0027174 k( 363) = ( 0.3333333 0.5773503 0.4762681), wk = 0.0027174 k( 364) = ( 0.3333333 0.5773503 0.4894978), wk = 0.0027174 k( 365) = ( 0.3333333 0.5773503 0.5027274), wk = 0.0027174 k( 366) = ( 0.3333333 0.5773503 0.5159571), wk = 0.0027174 k( 367) = ( 0.3333333 0.5773503 0.5291868), wk = 0.0027174 k( 368) = ( 0.3333333 0.5773503 0.5424165), wk = 0.0027174 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027174 k( 2) = ( 0.0116279 -0.0000000 0.0000000), wk = 0.0027174 k( 3) = ( 0.0232558 -0.0000000 -0.0000000), wk = 0.0027174 k( 4) = ( 0.0348837 0.0000000 -0.0000000), wk = 0.0027174 k( 5) = ( 0.0465116 -0.0000000 -0.0000000), wk = 0.0027174 k( 6) = ( 0.0581395 -0.0000000 -0.0000000), wk = 0.0027174 k( 7) = ( 0.0697674 0.0000000 -0.0000000), wk = 0.0027174 k( 8) = ( 0.0813954 -0.0000000 -0.0000000), wk = 0.0027174 k( 9) = ( 0.0930233 -0.0000000 -0.0000000), wk = 0.0027174 k( 10) = ( 0.1046512 -0.0000000 -0.0000000), wk = 0.0027174 k( 11) = ( 0.1162791 -0.0000000 0.0000000), wk = 0.0027174 k( 12) = ( 0.1279070 0.0000000 -0.0000000), wk = 0.0027174 k( 13) = ( 0.1395349 0.0000000 -0.0000000), wk = 0.0027174 k( 14) = ( 0.1511628 0.0000000 -0.0000000), wk = 0.0027174 k( 15) = ( 0.1627907 -0.0000000 -0.0000000), wk = 0.0027174 k( 16) = ( 0.1744186 -0.0000000 -0.0000000), wk = 0.0027174 k( 17) = ( 0.1860465 -0.0000000 0.0000000), wk = 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0.0000000), wk = 0.0027174 k( 35) = ( 0.3953488 -0.0000000 0.0000000), wk = 0.0027174 k( 36) = ( 0.4069767 -0.0000000 0.0000000), wk = 0.0027174 k( 37) = ( 0.4186047 0.0000000 -0.0000000), wk = 0.0027174 k( 38) = ( 0.4302326 -0.0000000 -0.0000000), wk = 0.0027174 k( 39) = ( 0.4418605 0.0000000 -0.0000000), wk = 0.0027174 k( 40) = ( 0.4534884 -0.0000000 0.0000000), wk = 0.0027174 k( 41) = ( 0.4651163 -0.0000000 0.0000000), wk = 0.0027174 k( 42) = ( 0.4767442 -0.0000000 -0.0000000), wk = 0.0027174 k( 43) = ( 0.4883721 -0.0000000 0.0000000), wk = 0.0027174 k( 44) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0027174 k( 45) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0027174 k( 46) = ( 0.4933333 0.0133333 0.0000000), wk = 0.0027174 k( 47) = ( 0.4866667 0.0266667 -0.0000000), wk = 0.0027174 k( 48) = ( 0.4800000 0.0400000 0.0000000), wk = 0.0027174 k( 49) = ( 0.4733333 0.0533333 -0.0000000), wk = 0.0027174 k( 50) = ( 0.4666667 0.0666667 -0.0000000), wk = 0.0027174 k( 51) = ( 0.4600000 0.0800000 -0.0000000), wk = 0.0027174 k( 52) = ( 0.4533333 0.0933333 -0.0000000), wk = 0.0027174 k( 53) = ( 0.4466667 0.1066667 0.0000000), wk = 0.0027174 k( 54) = ( 0.4400000 0.1200000 -0.0000000), wk = 0.0027174 k( 55) = ( 0.4333333 0.1333333 0.0000000), wk = 0.0027174 k( 56) = ( 0.4266667 0.1466667 -0.0000000), wk = 0.0027174 k( 57) = ( 0.4200000 0.1600000 -0.0000000), wk = 0.0027174 k( 58) = ( 0.4133333 0.1733333 0.0000000), wk = 0.0027174 k( 59) = ( 0.4066667 0.1866667 0.0000000), wk = 0.0027174 k( 60) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0027174 k( 61) = ( 0.3933333 0.2133333 0.0000000), wk = 0.0027174 k( 62) = ( 0.3866667 0.2266667 -0.0000000), wk = 0.0027174 k( 63) = ( 0.3800000 0.2400000 0.0000000), wk = 0.0027174 k( 64) = ( 0.3733333 0.2533333 -0.0000000), wk = 0.0027174 k( 65) = ( 0.3666667 0.2666667 -0.0000000), wk = 0.0027174 k( 66) = ( 0.3600000 0.2800000 -0.0000000), wk = 0.0027174 k( 67) = ( 0.3533333 0.2933333 -0.0000000), wk = 0.0027174 k( 68) = ( 0.3466667 0.3066667 0.0000000), wk = 0.0027174 k( 69) = ( 0.3400000 0.3200000 -0.0000000), wk = 0.0027174 k( 70) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0027174 k( 71) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0027174 k( 72) = ( 0.3266667 0.3266667 0.0000000), wk = 0.0027174 k( 73) = ( 0.3200000 0.3200000 -0.0000000), wk = 0.0027174 k( 74) = ( 0.3133333 0.3133333 -0.0000000), wk = 0.0027174 k( 75) = ( 0.3066667 0.3066667 0.0000000), wk = 0.0027174 k( 76) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0027174 k( 77) = ( 0.2933333 0.2933333 -0.0000000), wk = 0.0027174 k( 78) = ( 0.2866667 0.2866667 -0.0000000), wk = 0.0027174 k( 79) = ( 0.2800000 0.2800000 0.0000000), wk = 0.0027174 k( 80) = ( 0.2733333 0.2733333 -0.0000000), wk = 0.0027174 k( 81) = ( 0.2666667 0.2666667 -0.0000000), wk = 0.0027174 k( 82) = ( 0.2600000 0.2600000 -0.0000000), wk = 0.0027174 k( 83) = ( 0.2533333 0.2533333 -0.0000000), wk = 0.0027174 k( 84) = ( 0.2466667 0.2466667 0.0000000), wk = 0.0027174 k( 85) = ( 0.2400000 0.2400000 0.0000000), wk = 0.0027174 k( 86) = ( 0.2333333 0.2333333 -0.0000000), wk = 0.0027174 k( 87) = ( 0.2266667 0.2266667 0.0000000), wk = 0.0027174 k( 88) = ( 0.2200000 0.2200000 -0.0000000), wk = 0.0027174 k( 89) = ( 0.2133333 0.2133333 -0.0000000), wk = 0.0027174 k( 90) = ( 0.2066667 0.2066667 0.0000000), wk = 0.0027174 k( 91) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0027174 k( 92) = ( 0.1933333 0.1933333 -0.0000000), wk = 0.0027174 k( 93) = ( 0.1866667 0.1866667 0.0000000), wk = 0.0027174 k( 94) = ( 0.1800000 0.1800000 -0.0000000), wk = 0.0027174 k( 95) = ( 0.1733333 0.1733333 -0.0000000), wk = 0.0027174 k( 96) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0027174 k( 97) = ( 0.1600000 0.1600000 -0.0000000), wk = 0.0027174 k( 98) = ( 0.1533333 0.1533333 -0.0000000), wk = 0.0027174 k( 99) = ( 0.1466667 0.1466667 -0.0000000), wk = 0.0027174 k( 100) = ( 0.1400000 0.1400000 0.0000000), wk = 0.0027174 k( 101) = ( 0.1333333 0.1333333 -0.0000000), wk = 0.0027174 k( 102) = ( 0.1266667 0.1266667 -0.0000000), wk = 0.0027174 k( 103) = ( 0.1200000 0.1200000 0.0000000), wk = 0.0027174 k( 104) = ( 0.1133333 0.1133333 -0.0000000), wk = 0.0027174 k( 105) = ( 0.1066667 0.1066667 0.0000000), wk = 0.0027174 k( 106) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0027174 k( 107) = ( 0.0933333 0.0933333 -0.0000000), wk = 0.0027174 k( 108) = ( 0.0866667 0.0866667 0.0000000), wk = 0.0027174 k( 109) = ( 0.0800000 0.0800000 -0.0000000), wk = 0.0027174 k( 110) = ( 0.0733333 0.0733333 -0.0000000), wk = 0.0027174 k( 111) = ( 0.0666667 0.0666667 -0.0000000), wk = 0.0027174 k( 112) = ( 0.0600000 0.0600000 0.0000000), wk = 0.0027174 k( 113) = ( 0.0533333 0.0533333 0.0000000), wk = 0.0027174 k( 114) = ( 0.0466667 0.0466667 -0.0000000), wk = 0.0027174 k( 115) = ( 0.0400000 0.0400000 -0.0000000), wk = 0.0027174 k( 116) = ( 0.0333333 0.0333333 -0.0000000), wk = 0.0027174 k( 117) = ( 0.0266667 0.0266667 -0.0000000), wk = 0.0027174 k( 118) = ( 0.0200000 0.0200000 -0.0000000), wk = 0.0027174 k( 119) = ( 0.0133333 0.0133333 0.0000000), wk = 0.0027174 k( 120) = ( 0.0066667 0.0066667 0.0000000), wk = 0.0027174 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027174 k( 122) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027174 k( 123) = ( 0.0000000 0.0000000 0.0121951), wk = 0.0027174 k( 124) = ( 0.0000000 0.0000000 0.0243902), wk = 0.0027174 k( 125) = ( 0.0000000 0.0000000 0.0365854), wk = 0.0027174 k( 126) = ( 0.0000000 0.0000000 0.0487805), wk = 0.0027174 k( 127) = ( 0.0000000 0.0000000 0.0609756), wk = 0.0027174 k( 128) = ( 0.0000000 0.0000000 0.0731707), wk = 0.0027174 k( 129) = ( 0.0000000 0.0000000 0.0853658), wk = 0.0027174 k( 130) = ( 0.0000000 0.0000000 0.0975610), wk = 0.0027174 k( 131) = ( 0.0000000 0.0000000 0.1097561), wk = 0.0027174 k( 132) = ( 0.0000000 0.0000000 0.1219512), wk = 0.0027174 k( 133) = ( 0.0000000 0.0000000 0.1341463), wk = 0.0027174 k( 134) = ( 0.0000000 0.0000000 0.1463415), wk = 0.0027174 k( 135) = ( 0.0000000 0.0000000 0.1585366), wk = 0.0027174 k( 136) = ( 0.0000000 0.0000000 0.1707317), wk = 0.0027174 k( 137) = ( 0.0000000 0.0000000 0.1829268), wk = 0.0027174 k( 138) = ( 0.0000000 0.0000000 0.1951219), wk = 0.0027174 k( 139) = ( 0.0000000 0.0000000 0.2073171), wk = 0.0027174 k( 140) = ( 0.0000000 0.0000000 0.2195122), wk = 0.0027174 k( 141) = ( 0.0000000 0.0000000 0.2317073), wk = 0.0027174 k( 142) = ( 0.0000000 0.0000000 0.2439024), wk = 0.0027174 k( 143) = ( 0.0000000 0.0000000 0.2560976), wk = 0.0027174 k( 144) = ( 0.0000000 0.0000000 0.2682927), wk = 0.0027174 k( 145) = ( 0.0000000 0.0000000 0.2804878), wk = 0.0027174 k( 146) = ( 0.0000000 0.0000000 0.2926829), wk = 0.0027174 k( 147) = ( 0.0000000 0.0000000 0.3048781), wk = 0.0027174 k( 148) = ( 0.0000000 0.0000000 0.3170732), wk = 0.0027174 k( 149) = ( 0.0000000 0.0000000 0.3292683), wk = 0.0027174 k( 150) = ( 0.0000000 0.0000000 0.3414634), wk = 0.0027174 k( 151) = ( 0.0000000 0.0000000 0.3536585), wk = 0.0027174 k( 152) = ( 0.0000000 0.0000000 0.3658537), wk = 0.0027174 k( 153) = ( 0.0000000 0.0000000 0.3780488), wk = 0.0027174 k( 154) = ( 0.0000000 0.0000000 0.3902439), wk = 0.0027174 k( 155) = ( 0.0000000 0.0000000 0.4024390), wk = 0.0027174 k( 156) = ( 0.0000000 0.0000000 0.4146341), wk = 0.0027174 k( 157) = ( 0.0000000 0.0000000 0.4268293), wk = 0.0027174 k( 158) = ( 0.0000000 0.0000000 0.4390244), wk = 0.0027174 k( 159) = ( 0.0000000 0.0000000 0.4512195), wk = 0.0027174 k( 160) = ( 0.0000000 0.0000000 0.4634146), wk = 0.0027174 k( 161) = ( 0.0000000 0.0000000 0.4756098), wk = 0.0027174 k( 162) = ( 0.0000000 0.0000000 0.4878049), wk = 0.0027174 k( 163) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027174 k( 164) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027174 k( 165) = ( 0.0116279 -0.0000000 0.5000000), wk = 0.0027174 k( 166) = ( 0.0232558 -0.0000000 0.5000000), wk = 0.0027174 k( 167) = ( 0.0348837 0.0000000 0.5000000), wk = 0.0027174 k( 168) = ( 0.0465116 -0.0000000 0.5000000), wk = 0.0027174 k( 169) = ( 0.0581395 -0.0000000 0.5000000), wk = 0.0027174 k( 170) = ( 0.0697674 0.0000000 0.5000000), wk = 0.0027174 k( 171) = ( 0.0813954 -0.0000000 0.5000000), wk = 0.0027174 k( 172) = ( 0.0930233 -0.0000000 0.5000000), wk = 0.0027174 k( 173) = ( 0.1046512 -0.0000000 0.5000000), wk = 0.0027174 k( 174) = ( 0.1162791 -0.0000000 0.5000000), wk = 0.0027174 k( 175) = ( 0.1279070 0.0000000 0.5000000), wk = 0.0027174 k( 176) = ( 0.1395349 0.0000000 0.5000000), wk = 0.0027174 k( 177) = ( 0.1511628 0.0000000 0.5000000), wk = 0.0027174 k( 178) = ( 0.1627907 -0.0000000 0.5000000), wk = 0.0027174 k( 179) = ( 0.1744186 -0.0000000 0.5000000), wk = 0.0027174 k( 180) = ( 0.1860465 -0.0000000 0.5000000), wk = 0.0027174 k( 181) = ( 0.1976744 -0.0000000 0.5000000), wk = 0.0027174 k( 182) = ( 0.2093023 -0.0000000 0.5000000), wk = 0.0027174 k( 183) = ( 0.2209302 0.0000000 0.5000000), wk = 0.0027174 k( 184) = ( 0.2325581 -0.0000000 0.5000000), wk = 0.0027174 k( 185) = ( 0.2441860 -0.0000000 0.5000000), wk = 0.0027174 k( 186) = ( 0.2558140 0.0000000 0.5000000), wk = 0.0027174 k( 187) = ( 0.2674419 0.0000000 0.5000000), wk = 0.0027174 k( 188) = ( 0.2790698 -0.0000000 0.5000000), wk = 0.0027174 k( 189) = ( 0.2906977 -0.0000000 0.5000000), wk = 0.0027174 k( 190) = ( 0.3023256 0.0000000 0.5000000), wk = 0.0027174 k( 191) = ( 0.3139535 0.0000000 0.5000000), wk = 0.0027174 k( 192) = ( 0.3255814 -0.0000000 0.5000000), wk = 0.0027174 k( 193) = ( 0.3372093 -0.0000000 0.5000000), wk = 0.0027174 k( 194) = ( 0.3488372 -0.0000000 0.5000000), wk = 0.0027174 k( 195) = ( 0.3604651 0.0000000 0.5000000), wk = 0.0027174 k( 196) = ( 0.3720930 -0.0000000 0.5000000), wk = 0.0027174 k( 197) = ( 0.3837209 -0.0000000 0.5000000), wk = 0.0027174 k( 198) = ( 0.3953488 -0.0000000 0.5000000), wk = 0.0027174 k( 199) = ( 0.4069767 -0.0000000 0.5000000), wk = 0.0027174 k( 200) = ( 0.4186047 0.0000000 0.5000000), wk = 0.0027174 k( 201) = ( 0.4302326 -0.0000000 0.5000000), wk = 0.0027174 k( 202) = ( 0.4418605 0.0000000 0.5000000), wk = 0.0027174 k( 203) = ( 0.4534884 -0.0000000 0.5000000), wk = 0.0027174 k( 204) = ( 0.4651163 -0.0000000 0.5000000), wk = 0.0027174 k( 205) = ( 0.4767442 -0.0000000 0.5000000), wk = 0.0027174 k( 206) = ( 0.4883721 -0.0000000 0.5000000), wk = 0.0027174 k( 207) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0027174 k( 208) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0027174 k( 209) = ( 0.4933333 0.0133333 0.5000000), wk = 0.0027174 k( 210) = ( 0.4866667 0.0266667 0.5000000), wk = 0.0027174 k( 211) = ( 0.4800000 0.0400000 0.5000000), wk = 0.0027174 k( 212) = ( 0.4733333 0.0533333 0.5000000), wk = 0.0027174 k( 213) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0027174 k( 214) = ( 0.4600000 0.0800000 0.5000000), wk = 0.0027174 k( 215) = ( 0.4533333 0.0933333 0.5000000), wk = 0.0027174 k( 216) = ( 0.4466667 0.1066667 0.5000000), wk = 0.0027174 k( 217) = ( 0.4400000 0.1200000 0.5000000), wk = 0.0027174 k( 218) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0027174 k( 219) = ( 0.4266667 0.1466667 0.5000000), wk = 0.0027174 k( 220) = ( 0.4200000 0.1600000 0.5000000), wk = 0.0027174 k( 221) = ( 0.4133333 0.1733333 0.5000000), wk = 0.0027174 k( 222) = ( 0.4066667 0.1866667 0.5000000), wk = 0.0027174 k( 223) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0027174 k( 224) = ( 0.3933333 0.2133333 0.5000000), wk = 0.0027174 k( 225) = ( 0.3866667 0.2266667 0.5000000), wk = 0.0027174 k( 226) = ( 0.3800000 0.2400000 0.5000000), wk = 0.0027174 k( 227) = ( 0.3733333 0.2533333 0.5000000), wk = 0.0027174 k( 228) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0027174 k( 229) = ( 0.3600000 0.2800000 0.5000000), wk = 0.0027174 k( 230) = ( 0.3533333 0.2933333 0.5000000), wk = 0.0027174 k( 231) = ( 0.3466667 0.3066667 0.5000000), wk = 0.0027174 k( 232) = ( 0.3400000 0.3200000 0.5000000), wk = 0.0027174 k( 233) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027174 k( 234) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027174 k( 235) = ( 0.3266667 0.3266667 0.5000000), wk = 0.0027174 k( 236) = ( 0.3200000 0.3200000 0.5000000), wk = 0.0027174 k( 237) = ( 0.3133333 0.3133333 0.5000000), wk = 0.0027174 k( 238) = ( 0.3066667 0.3066667 0.5000000), wk = 0.0027174 k( 239) = ( 0.3000000 0.3000000 0.5000000), wk = 0.0027174 k( 240) = ( 0.2933333 0.2933333 0.5000000), wk = 0.0027174 k( 241) = ( 0.2866667 0.2866667 0.5000000), wk = 0.0027174 k( 242) = ( 0.2800000 0.2800000 0.5000000), wk = 0.0027174 k( 243) = ( 0.2733333 0.2733333 0.5000000), wk = 0.0027174 k( 244) = ( 0.2666667 0.2666667 0.5000000), wk = 0.0027174 k( 245) = ( 0.2600000 0.2600000 0.5000000), wk = 0.0027174 k( 246) = ( 0.2533333 0.2533333 0.5000000), wk = 0.0027174 k( 247) = ( 0.2466667 0.2466667 0.5000000), wk = 0.0027174 k( 248) = ( 0.2400000 0.2400000 0.5000000), wk = 0.0027174 k( 249) = ( 0.2333333 0.2333333 0.5000000), wk = 0.0027174 k( 250) = ( 0.2266667 0.2266667 0.5000000), wk = 0.0027174 k( 251) = ( 0.2200000 0.2200000 0.5000000), wk = 0.0027174 k( 252) = ( 0.2133333 0.2133333 0.5000000), wk = 0.0027174 k( 253) = ( 0.2066667 0.2066667 0.5000000), wk = 0.0027174 k( 254) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0027174 k( 255) = ( 0.1933333 0.1933333 0.5000000), wk = 0.0027174 k( 256) = ( 0.1866667 0.1866667 0.5000000), wk = 0.0027174 k( 257) = ( 0.1800000 0.1800000 0.5000000), wk = 0.0027174 k( 258) = ( 0.1733333 0.1733333 0.5000000), wk = 0.0027174 k( 259) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0027174 k( 260) = ( 0.1600000 0.1600000 0.5000000), wk = 0.0027174 k( 261) = ( 0.1533333 0.1533333 0.5000000), wk = 0.0027174 k( 262) = ( 0.1466667 0.1466667 0.5000000), wk = 0.0027174 k( 263) = ( 0.1400000 0.1400000 0.5000000), wk = 0.0027174 k( 264) = ( 0.1333333 0.1333333 0.5000000), wk = 0.0027174 k( 265) = ( 0.1266667 0.1266667 0.5000000), wk = 0.0027174 k( 266) = ( 0.1200000 0.1200000 0.5000000), wk = 0.0027174 k( 267) = ( 0.1133333 0.1133333 0.5000000), wk = 0.0027174 k( 268) = ( 0.1066667 0.1066667 0.5000000), wk = 0.0027174 k( 269) = ( 0.1000000 0.1000000 0.5000000), wk = 0.0027174 k( 270) = ( 0.0933333 0.0933333 0.5000000), wk = 0.0027174 k( 271) = ( 0.0866667 0.0866667 0.5000000), wk = 0.0027174 k( 272) = ( 0.0800000 0.0800000 0.5000000), wk = 0.0027174 k( 273) = ( 0.0733333 0.0733333 0.5000000), wk = 0.0027174 k( 274) = ( 0.0666667 0.0666667 0.5000000), wk = 0.0027174 k( 275) = ( 0.0600000 0.0600000 0.5000000), wk = 0.0027174 k( 276) = ( 0.0533333 0.0533333 0.5000000), wk = 0.0027174 k( 277) = ( 0.0466667 0.0466667 0.5000000), wk = 0.0027174 k( 278) = ( 0.0400000 0.0400000 0.5000000), wk = 0.0027174 k( 279) = ( 0.0333333 0.0333333 0.5000000), wk = 0.0027174 k( 280) = ( 0.0266667 0.0266667 0.5000000), wk = 0.0027174 k( 281) = ( 0.0200000 0.0200000 0.5000000), wk = 0.0027174 k( 282) = ( 0.0133333 0.0133333 0.5000000), wk = 0.0027174 k( 283) = ( 0.0066667 0.0066667 0.5000000), wk = 0.0027174 k( 284) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027174 k( 285) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0027174 k( 286) = ( 0.5000000 -0.0000000 0.4878049), wk = 0.0027174 k( 287) = ( 0.5000000 -0.0000000 0.4756098), wk = 0.0027174 k( 288) = ( 0.5000000 -0.0000000 0.4634146), wk = 0.0027174 k( 289) = ( 0.5000000 -0.0000000 0.4512195), wk = 0.0027174 k( 290) = ( 0.5000000 -0.0000000 0.4390244), wk = 0.0027174 k( 291) = ( 0.5000000 -0.0000000 0.4268293), wk = 0.0027174 k( 292) = ( 0.5000000 -0.0000000 0.4146341), wk = 0.0027174 k( 293) = ( 0.5000000 -0.0000000 0.4024390), wk = 0.0027174 k( 294) = ( 0.5000000 -0.0000000 0.3902439), wk = 0.0027174 k( 295) = ( 0.5000000 -0.0000000 0.3780488), wk = 0.0027174 k( 296) = ( 0.5000000 -0.0000000 0.3658537), wk = 0.0027174 k( 297) = ( 0.5000000 -0.0000000 0.3536585), wk = 0.0027174 k( 298) = ( 0.5000000 -0.0000000 0.3414634), wk = 0.0027174 k( 299) = ( 0.5000000 -0.0000000 0.3292683), wk = 0.0027174 k( 300) = ( 0.5000000 -0.0000000 0.3170732), wk = 0.0027174 k( 301) = ( 0.5000000 -0.0000000 0.3048781), wk = 0.0027174 k( 302) = ( 0.5000000 -0.0000000 0.2926829), wk = 0.0027174 k( 303) = ( 0.5000000 -0.0000000 0.2804878), wk = 0.0027174 k( 304) = ( 0.5000000 -0.0000000 0.2682927), wk = 0.0027174 k( 305) = ( 0.5000000 -0.0000000 0.2560976), wk = 0.0027174 k( 306) = ( 0.5000000 -0.0000000 0.2439024), wk = 0.0027174 k( 307) = ( 0.5000000 -0.0000000 0.2317073), wk = 0.0027174 k( 308) = ( 0.5000000 -0.0000000 0.2195122), wk = 0.0027174 k( 309) = ( 0.5000000 -0.0000000 0.2073171), wk = 0.0027174 k( 310) = ( 0.5000000 -0.0000000 0.1951219), wk = 0.0027174 k( 311) = ( 0.5000000 -0.0000000 0.1829268), wk = 0.0027174 k( 312) = ( 0.5000000 -0.0000000 0.1707317), wk = 0.0027174 k( 313) = ( 0.5000000 -0.0000000 0.1585366), wk = 0.0027174 k( 314) = ( 0.5000000 -0.0000000 0.1463415), wk = 0.0027174 k( 315) = ( 0.5000000 -0.0000000 0.1341463), wk = 0.0027174 k( 316) = ( 0.5000000 -0.0000000 0.1219512), wk = 0.0027174 k( 317) = ( 0.5000000 -0.0000000 0.1097561), wk = 0.0027174 k( 318) = ( 0.5000000 -0.0000000 0.0975610), wk = 0.0027174 k( 319) = ( 0.5000000 -0.0000000 0.0853659), wk = 0.0027174 k( 320) = ( 0.5000000 -0.0000000 0.0731707), wk = 0.0027174 k( 321) = ( 0.5000000 -0.0000000 0.0609756), wk = 0.0027174 k( 322) = ( 0.5000000 -0.0000000 0.0487805), wk = 0.0027174 k( 323) = ( 0.5000000 -0.0000000 0.0365854), wk = 0.0027174 k( 324) = ( 0.5000000 -0.0000000 0.0243902), wk = 0.0027174 k( 325) = ( 0.5000000 -0.0000000 0.0121951), wk = 0.0027174 k( 326) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0027174 k( 327) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0027174 k( 328) = ( 0.3333333 0.3333333 0.0121951), wk = 0.0027174 k( 329) = ( 0.3333333 0.3333333 0.0243902), wk = 0.0027174 k( 330) = ( 0.3333333 0.3333333 0.0365854), wk = 0.0027174 k( 331) = ( 0.3333333 0.3333333 0.0487805), wk = 0.0027174 k( 332) = ( 0.3333333 0.3333333 0.0609756), wk = 0.0027174 k( 333) = ( 0.3333333 0.3333333 0.0731707), wk = 0.0027174 k( 334) = ( 0.3333333 0.3333333 0.0853658), wk = 0.0027174 k( 335) = ( 0.3333333 0.3333333 0.0975610), wk = 0.0027174 k( 336) = ( 0.3333333 0.3333333 0.1097561), wk = 0.0027174 k( 337) = ( 0.3333333 0.3333333 0.1219512), wk = 0.0027174 k( 338) = ( 0.3333333 0.3333333 0.1341463), wk = 0.0027174 k( 339) = ( 0.3333333 0.3333333 0.1463415), wk = 0.0027174 k( 340) = ( 0.3333333 0.3333333 0.1585366), wk = 0.0027174 k( 341) = ( 0.3333333 0.3333333 0.1707317), wk = 0.0027174 k( 342) = ( 0.3333333 0.3333333 0.1829268), wk = 0.0027174 k( 343) = ( 0.3333333 0.3333333 0.1951219), wk = 0.0027174 k( 344) = ( 0.3333333 0.3333333 0.2073171), wk = 0.0027174 k( 345) = ( 0.3333333 0.3333333 0.2195122), wk = 0.0027174 k( 346) = ( 0.3333333 0.3333333 0.2317073), wk = 0.0027174 k( 347) = ( 0.3333333 0.3333333 0.2439024), wk = 0.0027174 k( 348) = ( 0.3333333 0.3333333 0.2560976), wk = 0.0027174 k( 349) = ( 0.3333333 0.3333333 0.2682927), wk = 0.0027174 k( 350) = ( 0.3333333 0.3333333 0.2804878), wk = 0.0027174 k( 351) = ( 0.3333333 0.3333333 0.2926829), wk = 0.0027174 k( 352) = ( 0.3333333 0.3333333 0.3048781), wk = 0.0027174 k( 353) = ( 0.3333333 0.3333333 0.3170732), wk = 0.0027174 k( 354) = ( 0.3333333 0.3333333 0.3292683), wk = 0.0027174 k( 355) = ( 0.3333333 0.3333333 0.3414634), wk = 0.0027174 k( 356) = ( 0.3333333 0.3333333 0.3536585), wk = 0.0027174 k( 357) = ( 0.3333333 0.3333333 0.3658537), wk = 0.0027174 k( 358) = ( 0.3333333 0.3333333 0.3780488), wk = 0.0027174 k( 359) = ( 0.3333333 0.3333333 0.3902439), wk = 0.0027174 k( 360) = ( 0.3333333 0.3333333 0.4024390), wk = 0.0027174 k( 361) = ( 0.3333333 0.3333333 0.4146341), wk = 0.0027174 k( 362) = ( 0.3333333 0.3333333 0.4268293), wk = 0.0027174 k( 363) = ( 0.3333333 0.3333333 0.4390244), wk = 0.0027174 k( 364) = ( 0.3333333 0.3333333 0.4512195), wk = 0.0027174 k( 365) = ( 0.3333333 0.3333333 0.4634146), wk = 0.0027174 k( 366) = ( 0.3333333 0.3333333 0.4756098), wk = 0.0027174 k( 367) = ( 0.3333333 0.3333333 0.4878049), wk = 0.0027174 k( 368) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027174 Dense grid: 21125 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 17631 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 106, 28) NL pseudopotentials 0.05 Mb ( 53, 68) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 444) G-vector shells 0.00 Mb ( 232) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 106, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.06 Mb ( 68, 2, 28) The potential is recalculated from file : ./PbS.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.5 secs Computing kpt #: 2 total cpu time spent up to now is 41.9 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 42.7 secs Computing kpt #: 5 total cpu time spent up to now is 43.1 secs Computing kpt #: 6 total cpu time spent up to now is 43.4 secs Computing kpt #: 7 total cpu time spent up to now is 43.8 secs Computing kpt #: 8 total cpu time spent up to now is 44.1 secs Computing kpt #: 9 total cpu time spent up to now is 44.5 secs Computing kpt #: 10 total cpu time spent up to now is 44.8 secs Computing kpt #: 11 total cpu time spent up to now is 45.2 secs Computing kpt #: 12 total cpu time spent up to now is 45.5 secs Computing kpt #: 13 total cpu time spent up to now is 45.9 secs Computing kpt #: 14 total cpu time spent up to now is 46.2 secs Computing kpt #: 15 total cpu time spent up to now is 46.6 secs Computing kpt #: 16 total cpu time spent up to now is 47.0 secs Computing kpt #: 17 total cpu time spent up to now is 47.3 secs Computing kpt #: 18 total cpu time spent up to now is 47.7 secs Computing kpt #: 19 total cpu time spent up to now is 48.1 secs Computing kpt #: 20 total cpu time spent up to now is 48.4 secs Computing kpt #: 21 total cpu time spent up to now is 48.7 secs Computing kpt #: 22 total cpu time spent up to now is 49.1 secs Computing kpt #: 23 total cpu time spent up to now is 49.4 secs Computing kpt #: 24 total cpu time spent up to now is 49.8 secs Computing kpt #: 25 total cpu time spent up to now is 50.2 secs Computing kpt #: 26 total cpu time spent up to now is 50.6 secs Computing kpt #: 27 total cpu time spent up to now is 50.9 secs Computing kpt #: 28 total cpu time spent up to now is 51.3 secs Computing kpt #: 29 total cpu time spent up to now is 51.7 secs Computing kpt #: 30 total cpu time spent up to now is 52.0 secs Computing kpt #: 31 total cpu time spent up to now is 52.4 secs Computing kpt #: 32 total cpu time spent up to now is 52.7 secs Computing kpt #: 33 total cpu time spent up to now is 53.1 secs Computing kpt #: 34 total cpu time spent up to now is 53.5 secs Computing kpt #: 35 total cpu time spent up to now is 53.8 secs Computing kpt #: 36 total cpu time spent up to now is 54.1 secs Computing kpt #: 37 total cpu time spent up to now is 54.4 secs Computing kpt #: 38 total cpu time spent up to now is 54.7 secs Computing kpt #: 39 total cpu time spent up to now is 55.1 secs Computing kpt #: 40 total cpu time spent up to now is 55.4 secs Computing kpt #: 41 total cpu time spent up to now is 55.7 secs Computing kpt #: 42 total cpu time spent up to now is 56.4 secs Computing kpt #: 43 total cpu time spent up to now is 56.8 secs Computing kpt #: 44 total cpu time spent up to now is 57.1 secs Computing kpt #: 45 total cpu time spent up to now is 57.6 secs Computing kpt #: 46 total cpu time spent up to now is 58.0 secs Computing kpt #: 47 total cpu time spent up to now is 58.3 secs Computing kpt #: 48 total cpu time spent up to now is 58.6 secs Computing kpt #: 49 total cpu time spent up to now is 59.1 secs Computing kpt #: 50 total cpu time spent up to now is 59.5 secs Computing kpt #: 51 total cpu time spent up to now is 59.9 secs Computing kpt #: 52 total cpu time spent up to now is 60.3 secs Computing kpt #: 53 total cpu time spent up to now is 60.7 secs Computing kpt #: 54 total cpu time spent up to now is 61.0 secs Computing kpt #: 55 total cpu time spent up to now is 61.3 secs Computing kpt #: 56 total cpu time spent up to now is 61.6 secs Computing kpt #: 57 total cpu time spent up to now is 61.9 secs Computing kpt #: 58 total cpu time spent up to now is 62.3 secs Computing kpt #: 59 total cpu time spent up to now is 62.6 secs Computing kpt #: 60 total cpu time spent up to now is 63.0 secs Computing kpt #: 61 total cpu time spent up to now is 63.4 secs Computing kpt #: 62 total cpu time spent up to now is 63.9 secs Computing kpt #: 63 total cpu time spent up to now is 64.3 secs Computing kpt #: 64 total cpu time spent up to now is 64.7 secs Computing kpt #: 65 total cpu time spent up to now is 65.2 secs Computing kpt #: 66 total cpu time spent up to now is 65.7 secs Computing kpt #: 67 total cpu time spent up to now is 66.1 secs Computing kpt #: 68 total cpu time spent up to now is 66.6 secs Computing kpt #: 69 total cpu time spent up to now is 67.1 secs Computing kpt #: 70 total cpu time spent up to now is 67.6 secs Computing kpt #: 71 total cpu time spent up to now is 68.2 secs Computing kpt #: 72 total cpu time spent up to now is 68.7 secs Computing kpt #: 73 total cpu time spent up to now is 69.3 secs Computing kpt #: 74 total cpu time spent up to now is 69.9 secs Computing kpt #: 75 total cpu time spent up to now is 70.5 secs Computing kpt #: 76 total cpu time spent up to now is 71.0 secs Computing kpt #: 77 total cpu time spent up to now is 71.6 secs Computing kpt #: 78 total cpu time spent up to now is 72.2 secs Computing kpt #: 79 total cpu time spent up to now is 72.7 secs Computing kpt #: 80 total cpu time spent up to now is 73.4 secs Computing kpt #: 81 total cpu time spent up to now is 74.1 secs Computing kpt #: 82 total cpu time spent up to now is 74.6 secs Computing kpt #: 83 total cpu time spent up to now is 75.1 secs Computing kpt #: 84 total cpu time spent up to now is 75.5 secs Computing kpt #: 85 total cpu time spent up to now is 76.1 secs Computing kpt #: 86 total cpu time spent up to now is 76.5 secs Computing kpt #: 87 total cpu time spent up to now is 77.3 secs Computing kpt #: 88 total cpu time spent up to now is 77.7 secs Computing kpt #: 89 total cpu time spent up to now is 78.3 secs Computing kpt #: 90 total cpu time spent up to now is 78.7 secs Computing kpt #: 91 total cpu time spent up to now is 79.2 secs Computing kpt #: 92 total cpu time spent up to now is 79.8 secs Computing kpt #: 93 total cpu time spent up to now is 80.2 secs Computing kpt #: 94 total cpu time spent up to now is 81.1 secs Computing kpt #: 95 total cpu time spent up to now is 81.4 secs Computing kpt #: 96 total cpu time spent up to now is 81.9 secs Computing kpt #: 97 total cpu time spent up to now is 82.4 secs Computing kpt #: 98 total cpu time spent up to now is 83.2 secs Computing kpt #: 99 total cpu time spent up to now is 83.8 secs Computing kpt #: 100 total cpu time spent up to now is 84.2 secs Computing kpt #: 101 total cpu time spent up to now is 84.5 secs Computing kpt #: 102 total cpu time spent up to now is 85.0 secs Computing kpt #: 103 total cpu time spent up to now is 85.4 secs Computing kpt #: 104 total cpu time spent up to now is 85.7 secs Computing kpt #: 105 total cpu time spent up to now is 86.2 secs Computing kpt #: 106 total cpu time spent up to now is 86.6 secs Computing kpt #: 107 total cpu time spent up to now is 87.1 secs Computing kpt #: 108 total cpu time spent up to now is 87.5 secs Computing kpt #: 109 total cpu time spent up to now is 87.9 secs Computing kpt #: 110 total cpu time spent up to now is 88.3 secs Computing kpt #: 111 total cpu time spent up to now is 88.8 secs Computing kpt #: 112 total cpu time spent up to now is 89.1 secs Computing kpt #: 113 total cpu time spent up to now is 89.4 secs Computing kpt #: 114 total cpu time spent up to now is 89.8 secs Computing kpt #: 115 total cpu time spent up to now is 90.1 secs Computing kpt #: 116 total cpu time spent up to now is 90.5 secs Computing kpt #: 117 total cpu time spent up to now is 90.8 secs Computing kpt #: 118 total cpu time spent up to now is 91.2 secs Computing kpt #: 119 total cpu time spent up to now is 91.6 secs Computing kpt #: 120 total cpu time spent up to now is 92.0 secs Computing kpt #: 121 total cpu time spent up to now is 92.3 secs Computing kpt #: 122 total cpu time spent up to now is 93.0 secs Computing kpt #: 123 total cpu time spent up to now is 93.4 secs Computing kpt #: 124 total cpu time spent up to now is 93.9 secs Computing kpt #: 125 total cpu time spent up to now is 94.3 secs Computing kpt #: 126 total cpu time spent up to now is 94.7 secs Computing kpt #: 127 total cpu time spent up to now is 95.3 secs Computing kpt #: 128 total cpu time spent up to now is 95.9 secs Computing kpt #: 129 total cpu time spent up to now is 96.5 secs Computing kpt #: 130 total cpu time spent up to now is 97.0 secs Computing kpt #: 131 total cpu time spent up to now is 97.4 secs Computing kpt #: 132 total cpu time spent up to now is 98.2 secs Computing kpt #: 133 total cpu time spent up to now is 98.6 secs Computing kpt #: 134 total cpu time spent up to now is 99.2 secs Computing kpt #: 135 total cpu time spent up to now is 99.6 secs Computing kpt #: 136 total cpu time spent up to now is 100.1 secs Computing kpt #: 137 total cpu time spent up to now is 100.5 secs Computing kpt #: 138 total cpu time spent up to now is 101.0 secs Computing kpt #: 139 total cpu time spent up to now is 101.4 secs Computing kpt #: 140 total cpu time spent up to now is 101.9 secs Computing kpt #: 141 total cpu time spent up to now is 102.3 secs Computing kpt #: 142 total cpu time spent up to now is 102.8 secs Computing kpt #: 143 total cpu time spent up to now is 103.6 secs Computing kpt #: 144 total cpu time spent up to now is 104.1 secs Computing kpt #: 145 total cpu time spent up to now is 104.6 secs Computing kpt #: 146 total cpu time spent up to now is 105.2 secs Computing kpt #: 147 total cpu time spent up to now is 106.0 secs Computing kpt #: 148 total cpu time spent up to now is 106.8 secs Computing kpt #: 149 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 108.0 secs Computing kpt #: 150 total cpu time spent up to now is 109.0 secs Computing kpt #: 151 total cpu time spent up to now is 109.6 secs Computing kpt #: 152 total cpu time spent up to now is 110.4 secs Computing kpt #: 153 total cpu time spent up to now is 111.2 secs Computing kpt #: 154 total cpu time spent up to now is 111.8 secs Computing kpt #: 155 total cpu time spent up to now is 112.6 secs Computing kpt #: 156 total cpu time spent up to now is 113.2 secs Computing kpt #: 157 total cpu time spent up to now is 114.1 secs Computing kpt #: 158 total cpu time spent up to now is 114.8 secs Computing kpt #: 159 total cpu time spent up to now is 115.4 secs Computing kpt #: 160 total cpu time spent up to now is 116.0 secs Computing kpt #: 161 total cpu time spent up to now is 116.9 secs Computing kpt #: 162 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 118.2 secs Computing kpt #: 163 total cpu time spent up to now is 119.1 secs Computing kpt #: 164 total cpu time spent up to now is 120.0 secs Computing kpt #: 165 total cpu time spent up to now is 121.0 secs Computing kpt #: 166 total cpu time spent up to now is 121.8 secs Computing kpt #: 167 total cpu time spent up to now is 122.6 secs Computing kpt #: 168 total cpu time spent up to now is 123.3 secs Computing kpt #: 169 total cpu time spent up to now is 124.0 secs Computing kpt #: 170 total cpu time spent up to now is 124.8 secs Computing kpt #: 171 total cpu time spent up to now is 125.5 secs Computing kpt #: 172 total cpu time spent up to now is 126.4 secs Computing kpt #: 173 total cpu time spent up to now is 127.0 secs Computing kpt #: 174 total cpu time spent up to now is 127.6 secs Computing kpt #: 175 total cpu time spent up to now is 128.1 secs Computing kpt #: 176 total cpu time spent up to now is 128.6 secs Computing kpt #: 177 total cpu time spent up to now is 129.2 secs Computing kpt #: 178 total cpu time spent up to now is 129.7 secs Computing kpt #: 179 total cpu time spent up to now is 130.1 secs Computing kpt #: 180 total cpu time spent up to now is 130.5 secs Computing kpt #: 181 total cpu time spent up to now is 130.9 secs Computing kpt #: 182 total cpu time spent up to now is 131.3 secs Computing kpt #: 183 total cpu time spent up to now is 131.7 secs Computing kpt #: 184 total cpu time spent up to now is 132.0 secs Computing kpt #: 185 total cpu time spent up to now is 132.4 secs Computing kpt #: 186 total cpu time spent up to now is 132.8 secs Computing kpt #: 187 total cpu time spent up to now is 133.2 secs Computing kpt #: 188 total cpu time spent up to now is 133.8 secs Computing kpt #: 189 total cpu time spent up to now is 134.6 secs Computing kpt #: 190 total cpu time spent up to now is 135.1 secs Computing kpt #: 191 total cpu time spent up to now is 135.5 secs Computing kpt #: 192 total cpu time spent up to now is 135.9 secs Computing kpt #: 193 total cpu time spent up to now is 136.3 secs Computing kpt #: 194 total cpu time spent up to now is 136.6 secs Computing kpt #: 195 total cpu time spent up to now is 136.9 secs Computing kpt #: 196 total cpu time spent up to now is 137.3 secs Computing kpt #: 197 total cpu time spent up to now is 137.7 secs Computing kpt #: 198 total cpu time spent up to now is 138.1 secs Computing kpt #: 199 total cpu time spent up to now is 138.4 secs Computing kpt #: 200 total cpu time spent up to now is 138.8 secs Computing kpt #: 201 total cpu time spent up to now is 139.3 secs Computing kpt #: 202 total cpu time spent up to now is 139.8 secs Computing kpt #: 203 total cpu time spent up to now is 140.3 secs Computing kpt #: 204 total cpu time spent up to now is 141.0 secs Computing kpt #: 205 total cpu time spent up to now is 141.3 secs Computing kpt #: 206 total cpu time spent up to now is 141.6 secs Computing kpt #: 207 total cpu time spent up to now is 141.9 secs Computing kpt #: 208 total cpu time spent up to now is 142.2 secs Computing kpt #: 209 total cpu time spent up to now is 142.5 secs Computing kpt #: 210 total cpu time spent up to now is 142.8 secs Computing kpt #: 211 total cpu time spent up to now is 143.1 secs Computing kpt #: 212 total cpu time spent up to now is 143.4 secs Computing kpt #: 213 total cpu time spent up to now is 143.8 secs Computing kpt #: 214 total cpu time spent up to now is 144.1 secs Computing kpt #: 215 total cpu time spent up to now is 144.4 secs Computing kpt #: 216 total cpu time spent up to now is 144.9 secs Computing kpt #: 217 total cpu time spent up to now is 145.3 secs Computing kpt #: 218 total cpu time spent up to now is 145.7 secs Computing kpt #: 219 total cpu time spent up to now is 146.2 secs Computing kpt #: 220 total cpu time spent up to now is 146.7 secs Computing kpt #: 221 total cpu time spent up to now is 147.1 secs Computing kpt #: 222 total cpu time spent up to now is 147.4 secs Computing kpt #: 223 total cpu time spent up to now is 147.8 secs Computing kpt #: 224 total cpu time spent up to now is 148.1 secs Computing kpt #: 225 total cpu time spent up to now is 148.5 secs Computing kpt #: 226 total cpu time spent up to now is 148.8 secs Computing kpt #: 227 total cpu time spent up to now is 149.2 secs Computing kpt #: 228 total cpu time spent up to now is 149.6 secs Computing kpt #: 229 total cpu time spent up to now is 149.9 secs Computing kpt #: 230 total cpu time spent up to now is 150.3 secs Computing kpt #: 231 total cpu time spent up to now is 150.6 secs Computing kpt #: 232 total cpu time spent up to now is 150.9 secs Computing kpt #: 233 total cpu time spent up to now is 151.2 secs Computing kpt #: 234 total cpu time spent up to now is 151.6 secs Computing kpt #: 235 total cpu time spent up to now is 151.9 secs Computing kpt #: 236 total cpu time spent up to now is 152.2 secs Computing kpt #: 237 total cpu time spent up to now is 152.6 secs Computing kpt #: 238 total cpu time spent up to now is 153.0 secs Computing kpt #: 239 total cpu time spent up to now is 153.3 secs Computing kpt #: 240 total cpu time spent up to now is 153.7 secs Computing kpt #: 241 total cpu time spent up to now is 154.0 secs Computing kpt #: 242 total cpu time spent up to now is 154.4 secs Computing kpt #: 243 total cpu time spent up to now is 154.8 secs Computing kpt #: 244 total cpu time spent up to now is 155.3 secs Computing kpt #: 245 total cpu time spent up to now is 155.7 secs Computing kpt #: 246 total cpu time spent up to now is 156.1 secs Computing kpt #: 247 total cpu time spent up to now is 156.4 secs Computing kpt #: 248 total cpu time spent up to now is 156.7 secs Computing kpt #: 249 total cpu time spent up to now is 157.0 secs Computing kpt #: 250 total cpu time spent up to now is 157.3 secs Computing kpt #: 251 total cpu time spent up to now is 157.6 secs Computing kpt #: 252 total cpu time spent up to now is 158.0 secs Computing kpt #: 253 total cpu time spent up to now is 158.3 secs Computing kpt #: 254 total cpu time spent up to now is 158.6 secs Computing kpt #: 255 total cpu time spent up to now is 158.9 secs Computing kpt #: 256 total cpu time spent up to now is 159.2 secs Computing kpt #: 257 total cpu time spent up to now is 159.6 secs Computing kpt #: 258 total cpu time spent up to now is 159.9 secs Computing kpt #: 259 total cpu time spent up to now is 160.4 secs Computing kpt #: 260 total cpu time spent up to now is 160.8 secs Computing kpt #: 261 total cpu time spent up to now is 161.2 secs Computing kpt #: 262 total cpu time spent up to now is 161.8 secs Computing kpt #: 263 total cpu time spent up to now is 162.3 secs Computing kpt #: 264 total cpu time spent up to now is 162.8 secs Computing kpt #: 265 total cpu time spent up to now is 163.3 secs Computing kpt #: 266 total cpu time spent up to now is 163.8 secs Computing kpt #: 267 total cpu time spent up to now is 164.4 secs Computing kpt #: 268 total cpu time spent up to now is 164.8 secs Computing kpt #: 269 total cpu time spent up to now is 165.3 secs Computing kpt #: 270 total cpu time spent up to now is 165.7 secs Computing kpt #: 271 total cpu time spent up to now is 166.2 secs Computing kpt #: 272 total cpu time spent up to now is 166.7 secs Computing kpt #: 273 total cpu time spent up to now is 167.2 secs Computing kpt #: 274 total cpu time spent up to now is 167.8 secs Computing kpt #: 275 total cpu time spent up to now is 168.4 secs Computing kpt #: 276 total cpu time spent up to now is 169.1 secs Computing kpt #: 277 total cpu time spent up to now is 169.8 secs Computing kpt #: 278 total cpu time spent up to now is 170.6 secs Computing kpt #: 279 total cpu time spent up to now is 171.2 secs Computing kpt #: 280 total cpu time spent up to now is 172.0 secs Computing kpt #: 281 total cpu time spent up to now is 172.8 secs Computing kpt #: 282 total cpu time spent up to now is 176.0 secs Computing kpt #: 283 total cpu time spent up to now is 177.0 secs Computing kpt #: 284 total cpu time spent up to now is 178.6 secs Computing kpt #: 285 total cpu time spent up to now is 179.0 secs Computing kpt #: 286 total cpu time spent up to now is 179.4 secs Computing kpt #: 287 total cpu time spent up to now is 179.8 secs Computing kpt #: 288 total cpu time spent up to now is 180.4 secs Computing kpt #: 289 total cpu time spent up to now is 180.9 secs Computing kpt #: 290 total cpu time spent up to now is 181.4 secs Computing kpt #: 291 total cpu time spent up to now is 181.8 secs Computing kpt #: 292 total cpu time spent up to now is 182.3 secs Computing kpt #: 293 total cpu time spent up to now is 182.8 secs Computing kpt #: 294 total cpu time spent up to now is 183.2 secs Computing kpt #: 295 total cpu time spent up to now is 183.5 secs Computing kpt #: 296 total cpu time spent up to now is 183.8 secs Computing kpt #: 297 total cpu time spent up to now is 184.1 secs Computing kpt #: 298 total cpu time spent up to now is 184.4 secs Computing kpt #: 299 total cpu time spent up to now is 184.8 secs Computing kpt #: 300 total cpu time spent up to now is 185.1 secs Computing kpt #: 301 total cpu time spent up to now is 185.4 secs Computing kpt #: 302 total cpu time spent up to now is 185.7 secs Computing kpt #: 303 total cpu time spent up to now is 186.0 secs Computing kpt #: 304 total cpu time spent up to now is 186.3 secs Computing kpt #: 305 total cpu time spent up to now is 186.7 secs Computing kpt #: 306 total cpu time spent up to now is 187.2 secs Computing kpt #: 307 total cpu time spent up to now is 187.6 secs Computing kpt #: 308 total cpu time spent up to now is 187.9 secs Computing kpt #: 309 total cpu time spent up to now is 188.2 secs Computing kpt #: 310 total cpu time spent up to now is 188.5 secs Computing kpt #: 311 total cpu time spent up to now is 188.8 secs Computing kpt #: 312 total cpu time spent up to now is 189.1 secs Computing kpt #: 313 total cpu time spent up to now is 189.6 secs Computing kpt #: 314 total cpu time spent up to now is 190.1 secs Computing kpt #: 315 total cpu time spent up to now is 190.5 secs Computing kpt #: 316 total cpu time spent up to now is 190.9 secs Computing kpt #: 317 total cpu time spent up to now is 191.3 secs Computing kpt #: 318 total cpu time spent up to now is 191.8 secs Computing kpt #: 319 total cpu time spent up to now is 192.2 secs Computing kpt #: 320 total cpu time spent up to now is 192.9 secs Computing kpt #: 321 total cpu time spent up to now is 193.4 secs Computing kpt #: 322 total cpu time spent up to now is 193.9 secs Computing kpt #: 323 total cpu time spent up to now is 194.3 secs Computing kpt #: 324 total cpu time spent up to now is 194.7 secs Computing kpt #: 325 total cpu time spent up to now is 195.0 secs Computing kpt #: 326 total cpu time spent up to now is 195.3 secs Computing kpt #: 327 total cpu time spent up to now is 195.9 secs Computing kpt #: 328 total cpu time spent up to now is 196.5 secs Computing kpt #: 329 total cpu time spent up to now is 197.1 secs Computing kpt #: 330 total cpu time spent up to now is 197.6 secs Computing kpt #: 331 total cpu time spent up to now is 198.1 secs Computing kpt #: 332 total cpu time spent up to now is 198.6 secs Computing kpt #: 333 total cpu time spent up to now is 199.1 secs Computing kpt #: 334 total cpu time spent up to now is 199.5 secs Computing kpt #: 335 total cpu time spent up to now is 200.0 secs Computing kpt #: 336 total cpu time spent up to now is 200.4 secs Computing kpt #: 337 total cpu time spent up to now is 200.8 secs Computing kpt #: 338 total cpu time spent up to now is 201.2 secs Computing kpt #: 339 total cpu time spent up to now is 201.6 secs Computing kpt #: 340 total cpu time spent up to now is 202.0 secs Computing kpt #: 341 total cpu time spent up to now is 202.3 secs Computing kpt #: 342 total cpu time spent up to now is 202.7 secs Computing kpt #: 343 total cpu time spent up to now is 203.1 secs Computing kpt #: 344 total cpu time spent up to now is 203.5 secs Computing kpt #: 345 total cpu time spent up to now is 203.9 secs Computing kpt #: 346 total cpu time spent up to now is 204.3 secs Computing kpt #: 347 total cpu time spent up to now is 204.9 secs Computing kpt #: 348 total cpu time spent up to now is 205.2 secs Computing kpt #: 349 total cpu time spent up to now is 205.7 secs Computing kpt #: 350 total cpu time spent up to now is 206.8 secs Computing kpt #: 351 total cpu time spent up to now is 207.2 secs Computing kpt #: 352 total cpu time spent up to now is 208.7 secs Computing kpt #: 353 total cpu time spent up to now is 209.3 secs Computing kpt #: 354 total cpu time spent up to now is 210.2 secs Computing kpt #: 355 total cpu time spent up to now is 211.0 secs Computing kpt #: 356 total cpu time spent up to now is 211.3 secs Computing kpt #: 357 total cpu time spent up to now is 211.6 secs Computing kpt #: 358 total cpu time spent up to now is 212.0 secs Computing kpt #: 359 total cpu time spent up to now is 212.3 secs Computing kpt #: 360 total cpu time spent up to now is 212.6 secs Computing kpt #: 361 total cpu time spent up to now is 213.0 secs Computing kpt #: 362 total cpu time spent up to now is 213.3 secs Computing kpt #: 363 total cpu time spent up to now is 213.6 secs Computing kpt #: 364 total cpu time spent up to now is 213.9 secs Computing kpt #: 365 total cpu time spent up to now is 214.3 secs Computing kpt #: 366 total cpu time spent up to now is 214.6 secs Computing kpt #: 367 total cpu time spent up to now is 214.9 secs Computing kpt #: 368 total cpu time spent up to now is 215.3 secs ethr = 5.00E-11, avg # of iterations = 26.5 total cpu time spent up to now is 215.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2171 PWs) bands (ev): -11.5654 -11.5654 -11.5391 -11.5391 -9.0175 -9.0175 -8.9927 -8.9927 -8.9459 -8.9459 -5.9598 -5.9598 0.0390 0.0390 4.6472 4.6472 5.1082 5.1082 5.2087 5.2087 9.0670 9.0670 10.4921 10.4921 12.1297 12.1297 12.6954 12.6954 k = 0.0116 0.0067-0.0000 ( 2167 PWs) bands (ev): -11.5653 -11.5653 -11.5391 -11.5391 -9.0175 -9.0175 -8.9927 -8.9927 -8.9459 -8.9459 -5.9589 -5.9589 0.0372 0.0372 4.6478 4.6478 5.1077 5.1077 5.2080 5.2080 9.0658 9.0658 10.4890 10.4890 12.1321 12.1321 12.6907 12.6907 k = 0.0233 0.0134-0.0000 ( 2181 PWs) bands (ev): -11.5653 -11.5653 -11.5391 -11.5391 -9.0174 -9.0174 -8.9926 -8.9926 -8.9460 -8.9460 -5.9563 -5.9563 0.0318 0.0318 4.6496 4.6496 5.1062 5.1062 5.2061 5.2061 9.0623 9.0623 10.4798 10.4798 12.1393 12.1393 12.6768 12.6768 k = 0.0349 0.0201-0.0000 ( 2187 PWs) bands (ev): -11.5653 -11.5653 -11.5391 -11.5391 -9.0174 -9.0174 -8.9926 -8.9926 -8.9460 -8.9460 -5.9519 -5.9519 0.0227 0.0227 4.6525 4.6525 5.1037 5.1037 5.2031 5.2031 9.0562 9.0562 10.4655 10.4655 12.1511 12.1511 12.6550 12.6550 k = 0.0465 0.0269-0.0000 ( 2193 PWs) bands (ev): -11.5652 -11.5652 -11.5391 -11.5391 -9.0172 -9.0172 -8.9925 -8.9925 -8.9461 -8.9461 -5.9457 -5.9457 0.0102 0.0102 4.6566 4.6566 5.0998 5.0998 5.1993 5.1993 9.0473 9.0473 10.4475 10.4475 12.1673 12.1673 12.6264 12.6264 k = 0.0581 0.0336-0.0000 ( 2193 PWs) bands (ev): -11.5651 -11.5651 -11.5391 -11.5391 -9.0171 -9.0171 -8.9924 -8.9924 -8.9463 -8.9463 -5.9378 -5.9378 -0.0059 -0.0059 4.6616 4.6616 5.0944 5.0944 5.1952 5.1952 9.0350 9.0350 10.4276 10.4276 12.1879 12.1879 12.5924 12.5924 k = 0.0698 0.0403-0.0000 ( 2193 PWs) bands (ev): -11.5650 -11.5650 -11.5391 -11.5391 -9.0169 -9.0169 -8.9923 -8.9923 -8.9464 -8.9464 -5.9282 -5.9282 -0.0254 -0.0254 4.6673 4.6673 5.0873 5.0873 5.1912 5.1912 9.0190 9.0190 10.4075 10.4075 12.2124 12.2124 12.5539 12.5539 k = 0.0814 0.0470-0.0000 ( 2193 PWs) bands (ev): -11.5648 -11.5648 -11.5390 -11.5390 -9.0167 -9.0167 -8.9921 -8.9921 -8.9466 -8.9466 -5.9169 -5.9169 -0.0482 -0.0482 4.6736 4.6736 5.0786 5.0786 5.1875 5.1875 8.9990 8.9990 10.3889 10.3889 12.2405 12.2405 12.5116 12.5116 k = 0.0930 0.0537-0.0000 ( 2193 PWs) bands (ev): -11.5647 -11.5647 -11.5390 -11.5390 -9.0165 -9.0165 -8.9920 -8.9920 -8.9468 -8.9468 -5.9040 -5.9040 -0.0743 -0.0743 4.6800 4.6800 5.0683 5.0683 5.1843 5.1843 8.9746 8.9746 10.3732 10.3732 12.2719 12.2719 12.4663 12.4663 k = 0.1047 0.0604-0.0000 ( 2189 PWs) bands (ev): -11.5645 -11.5645 -11.5390 -11.5390 -9.0162 -9.0162 -8.9918 -8.9918 -8.9470 -8.9470 -5.8894 -5.8894 -0.1035 -0.1035 4.6862 4.6862 5.0571 5.0571 5.1818 5.1818 8.9460 8.9460 10.3616 10.3616 12.3056 12.3056 12.4191 12.4191 k = 0.1163 0.0671-0.0000 ( 2191 PWs) bands (ev): -11.5643 -11.5643 -11.5390 -11.5390 -9.0159 -9.0159 -8.9916 -8.9916 -8.9472 -8.9472 -5.8732 -5.8732 -0.1356 -0.1356 4.6917 4.6917 5.0455 5.0455 5.1799 5.1799 8.9132 8.9132 10.3546 10.3546 12.3343 12.3343 12.3771 12.3771 k = 0.1279 0.0738-0.0000 ( 2191 PWs) bands (ev): -11.5641 -11.5641 -11.5389 -11.5389 -9.0156 -9.0156 -8.9913 -8.9913 -8.9475 -8.9475 -5.8554 -5.8554 -0.1706 -0.1706 4.6956 4.6956 5.0345 5.0345 5.1785 5.1785 8.8766 8.8766 10.3526 10.3526 12.3068 12.3068 12.3918 12.3918 k = 0.1395 0.0806-0.0000 ( 2191 PWs) bands (ev): -11.5639 -11.5639 -11.5389 -11.5389 -9.0153 -9.0153 -8.9911 -8.9911 -8.9477 -8.9477 -5.8362 -5.8362 -0.2084 -0.2084 4.6974 4.6974 5.0249 5.0249 5.1774 5.1774 8.8370 8.8370 10.3555 10.3555 12.2549 12.2549 12.4313 12.4313 k = 0.1512 0.0873-0.0000 ( 2191 PWs) bands (ev): -11.5636 -11.5636 -11.5388 -11.5388 -9.0150 -9.0150 -8.9908 -8.9908 -8.9480 -8.9480 -5.8155 -5.8155 -0.2486 -0.2486 4.6961 4.6961 5.0178 5.0178 5.1767 5.1767 8.7949 8.7949 10.3627 10.3627 12.2003 12.2003 12.4737 12.4737 k = 0.1628 0.0940-0.0000 ( 2191 PWs) bands (ev): -11.5634 -11.5634 -11.5388 -11.5388 -9.0147 -9.0147 -8.9905 -8.9905 -8.9482 -8.9482 -5.7934 -5.7934 -0.2912 -0.2912 4.6911 4.6911 5.0138 5.0138 5.1763 5.1763 8.7511 8.7511 10.3737 10.3737 12.1450 12.1450 12.5170 12.5170 k = 0.1744 0.1007-0.0000 ( 2191 PWs) bands (ev): -11.5631 -11.5631 -11.5388 -11.5388 -9.0144 -9.0144 -8.9902 -8.9902 -8.9485 -8.9485 -5.7699 -5.7699 -0.3360 -0.3360 4.6821 4.6821 5.0133 5.0133 5.1764 5.1764 8.7065 8.7065 10.3877 10.3877 12.0897 12.0897 12.5601 12.5601 k = 0.1860 0.1074-0.0000 ( 2191 PWs) bands (ev): -11.5628 -11.5628 -11.5387 -11.5387 -9.0141 -9.0141 -8.9898 -8.9898 -8.9487 -8.9487 -5.7452 -5.7452 -0.3828 -0.3828 4.6690 4.6690 5.0162 5.0162 5.1770 5.1770 8.6618 8.6618 10.4036 10.4036 12.0351 12.0351 12.6019 12.6019 k = 0.1977 0.1141-0.0000 ( 2195 PWs) bands (ev): -11.5625 -11.5625 -11.5387 -11.5387 -9.0138 -9.0138 -8.9895 -8.9895 -8.9490 -8.9490 -5.7194 -5.7194 -0.4313 -0.4313 4.6522 4.6522 5.0218 5.0218 5.1786 5.1786 8.6177 8.6177 10.4206 10.4206 11.9820 11.9820 12.6415 12.6415 k = 0.2093 0.1208-0.0000 ( 2195 PWs) bands (ev): -11.5623 -11.5623 -11.5386 -11.5386 -9.0136 -9.0136 -8.9891 -8.9891 -8.9492 -8.9492 -5.6924 -5.6924 -0.4814 -0.4814 4.6323 4.6323 5.0292 5.0292 5.1816 5.1816 8.5748 8.5748 10.4377 10.4377 11.9309 11.9309 12.6775 12.6775 k = 0.2209 0.1276-0.0000 ( 2199 PWs) bands (ev): -11.5620 -11.5620 -11.5385 -11.5385 -9.0133 -9.0133 -8.9887 -8.9887 -8.9494 -8.9494 -5.6644 -5.6644 -0.5328 -0.5328 4.6100 4.6100 5.0370 5.0370 5.1868 5.1868 8.5335 8.5335 10.4538 10.4538 11.8827 11.8827 12.7088 12.7088 k = 0.2326 0.1343-0.0000 ( 2211 PWs) bands (ev): -11.5617 -11.5617 -11.5385 -11.5385 -9.0131 -9.0131 -8.9884 -8.9884 -8.9497 -8.9497 -5.6356 -5.6356 -0.5854 -0.5854 4.5858 4.5858 5.0439 5.0439 5.1948 5.1948 8.4943 8.4943 10.4680 10.4680 11.8378 11.8378 12.7341 12.7341 k = 0.2442 0.1410-0.0000 ( 2211 PWs) bands (ev): -11.5614 -11.5614 -11.5384 -11.5384 -9.0128 -9.0128 -8.9880 -8.9880 -8.9498 -8.9498 -5.6059 -5.6059 -0.6388 -0.6388 4.5604 4.5604 5.0488 5.0488 5.2063 5.2063 8.4575 8.4575 10.4794 10.4794 11.7971 11.7971 12.7525 12.7525 k = 0.2558 0.1477-0.0000 ( 2211 PWs) bands (ev): -11.5611 -11.5611 -11.5384 -11.5384 -9.0126 -9.0126 -8.9876 -8.9876 -8.9500 -8.9500 -5.5756 -5.5756 -0.6928 -0.6928 4.5343 4.5343 5.0512 5.0512 5.2215 5.2215 8.4234 8.4234 10.4872 10.4872 11.7611 11.7611 12.7631 12.7631 k = 0.2674 0.1544-0.0000 ( 2211 PWs) bands (ev): -11.5608 -11.5608 -11.5383 -11.5383 -9.0125 -9.0125 -8.9872 -8.9872 -8.9502 -8.9502 -5.5448 -5.5448 -0.7472 -0.7472 4.5077 4.5077 5.0509 5.0509 5.2400 5.2400 8.3920 8.3920 10.4909 10.4909 11.7301 11.7301 12.7652 12.7652 k = 0.2791 0.1611-0.0000 ( 2207 PWs) bands (ev): -11.5605 -11.5605 -11.5382 -11.5382 -9.0123 -9.0123 -8.9868 -8.9868 -8.9503 -8.9503 -5.5136 -5.5136 -0.8017 -0.8017 4.4812 4.4812 5.0483 5.0483 5.2614 5.2614 8.3635 8.3635 10.4901 10.4901 11.7046 11.7046 12.7589 12.7589 k = 0.2907 0.1678-0.0000 ( 2207 PWs) bands (ev): -11.5603 -11.5603 -11.5382 -11.5382 -9.0122 -9.0122 -8.9864 -8.9864 -8.9504 -8.9504 -5.4821 -5.4821 -0.8560 -0.8560 4.4549 4.4549 5.0437 5.0437 5.2849 5.2849 8.3379 8.3379 10.4844 10.4844 11.6845 11.6845 12.7444 12.7444 k = 0.3023 0.1745-0.0000 ( 2197 PWs) bands (ev): -11.5600 -11.5600 -11.5381 -11.5381 -9.0121 -9.0121 -8.9860 -8.9860 -8.9504 -8.9504 -5.4506 -5.4506 -0.9099 -0.9099 4.4290 4.4290 5.0376 5.0376 5.3099 5.3099 8.3151 8.3151 10.4742 10.4742 11.6697 11.6697 12.7224 12.7224 k = 0.3140 0.1813-0.0000 ( 2203 PWs) bands (ev): -11.5597 -11.5597 -11.5381 -11.5381 -9.0120 -9.0120 -8.9857 -8.9857 -8.9505 -8.9505 -5.4192 -5.4192 -0.9630 -0.9630 4.4039 4.4039 5.0305 5.0305 5.3359 5.3359 8.2950 8.2950 10.4597 10.4597 11.6598 11.6598 12.6939 12.6939 k = 0.3256 0.1880-0.0000 ( 2201 PWs) bands (ev): -11.5595 -11.5595 -11.5380 -11.5380 -9.0119 -9.0119 -8.9853 -8.9853 -8.9505 -8.9505 -5.3881 -5.3881 -1.0150 -1.0150 4.3796 4.3796 5.0225 5.0225 5.3624 5.3624 8.2776 8.2776 10.4414 10.4414 11.6544 11.6544 12.6601 12.6601 k = 0.3372 0.1947-0.0000 ( 2201 PWs) bands (ev): -11.5593 -11.5593 -11.5380 -11.5380 -9.0118 -9.0118 -8.9850 -8.9850 -8.9505 -8.9505 -5.3575 -5.3575 -1.0658 -1.0658 4.3563 4.3563 5.0139 5.0139 5.3891 5.3891 8.2626 8.2626 10.4201 10.4201 11.6526 11.6526 12.6222 12.6222 k = 0.3488 0.2014-0.0000 ( 2201 PWs) bands (ev): -11.5590 -11.5590 -11.5379 -11.5379 -9.0118 -9.0118 -8.9847 -8.9847 -8.9505 -8.9505 -5.3276 -5.3276 -1.1149 -1.1149 4.3341 4.3341 5.0051 5.0051 5.4155 5.4155 8.2499 8.2499 10.3965 10.3965 11.6539 11.6539 12.5815 12.5815 k = 0.3605 0.2081-0.0000 ( 2201 PWs) bands (ev): -11.5588 -11.5588 -11.5378 -11.5378 -9.0118 -9.0118 -8.9844 -8.9844 -8.9505 -8.9505 -5.2986 -5.2986 -1.1620 -1.1620 4.3132 4.3132 4.9961 4.9961 5.4414 5.4414 8.2393 8.2393 10.3715 10.3715 11.6576 11.6576 12.5392 12.5392 k = 0.3721 0.2148-0.0000 ( 2205 PWs) bands (ev): -11.5586 -11.5586 -11.5378 -11.5378 -9.0118 -9.0118 -8.9841 -8.9841 -8.9504 -8.9504 -5.2708 -5.2708 -1.2069 -1.2069 4.2936 4.2936 4.9872 4.9872 5.4664 5.4664 8.2305 8.2305 10.3458 10.3458 11.6629 11.6629 12.4964 12.4964 k = 0.3837 0.2215-0.0000 ( 2201 PWs) bands (ev): -11.5584 -11.5584 -11.5377 -11.5377 -9.0117 -9.0117 -8.9839 -8.9839 -8.9504 -8.9504 -5.2443 -5.2443 -1.2492 -1.2492 4.2755 4.2755 4.9786 4.9786 5.4903 5.4903 8.2234 8.2234 10.3201 10.3201 11.6694 11.6694 12.4542 12.4542 k = 0.3953 0.2283-0.0000 ( 2201 PWs) bands (ev): -11.5583 -11.5583 -11.5377 -11.5377 -9.0118 -9.0118 -8.9837 -8.9837 -8.9503 -8.9503 -5.2195 -5.2195 -1.2886 -1.2886 4.2589 4.2589 4.9703 4.9703 5.5129 5.5129 8.2177 8.2177 10.2950 10.2950 11.6764 11.6764 12.4135 12.4135 k = 0.4070 0.2350-0.0000 ( 2205 PWs) bands (ev): -11.5581 -11.5581 -11.5377 -11.5377 -9.0118 -9.0118 -8.9835 -8.9835 -8.9503 -8.9503 -5.1965 -5.1965 -1.3248 -1.3248 4.2438 4.2438 4.9626 4.9626 5.5338 5.5338 8.2132 8.2132 10.2712 10.2712 11.6835 11.6835 12.3750 12.3750 k = 0.4186 0.2417-0.0000 ( 2205 PWs) bands (ev): -11.5580 -11.5580 -11.5376 -11.5376 -9.0118 -9.0118 -8.9833 -8.9833 -8.9502 -8.9502 -5.1755 -5.1755 -1.3576 -1.3576 4.2304 4.2304 4.9555 4.9555 5.5529 5.5529 8.2098 8.2098 10.2492 10.2492 11.6905 11.6905 12.3395 12.3395 k = 0.4302 0.2484-0.0000 ( 2199 PWs) bands (ev): -11.5579 -11.5579 -11.5376 -11.5376 -9.0118 -9.0118 -8.9831 -8.9831 -8.9501 -8.9501 -5.1568 -5.1568 -1.3866 -1.3866 4.2187 4.2187 4.9491 4.9491 5.5699 5.5699 8.2072 8.2072 10.2293 10.2293 11.6970 11.6970 12.3076 12.3076 k = 0.4419 0.2551-0.0000 ( 2199 PWs) bands (ev): -11.5578 -11.5578 -11.5376 -11.5376 -9.0118 -9.0118 -8.9830 -8.9830 -8.9501 -8.9501 -5.1406 -5.1406 -1.4116 -1.4116 4.2087 4.2087 4.9436 4.9436 5.5846 5.5846 8.2053 8.2053 10.2119 10.2119 11.7027 11.7027 12.2798 12.2798 k = 0.4535 0.2618-0.0000 ( 2199 PWs) bands (ev): -11.5577 -11.5577 -11.5375 -11.5375 -9.0118 -9.0118 -8.9829 -8.9829 -8.9500 -8.9500 -5.1271 -5.1271 -1.4324 -1.4324 4.2005 4.2005 4.9389 4.9389 5.5969 5.5969 8.2040 8.2040 10.1973 10.1973 11.7076 11.7076 12.2565 12.2565 k = 0.4651 0.2685-0.0000 ( 2204 PWs) bands (ev): -11.5576 -11.5576 -11.5375 -11.5375 -9.0118 -9.0118 -8.9828 -8.9828 -8.9500 -8.9500 -5.1164 -5.1164 -1.4488 -1.4488 4.1941 4.1941 4.9353 4.9353 5.6066 5.6066 8.2031 8.2031 10.1857 10.1857 11.7115 11.7115 12.2380 12.2380 k = 0.4767 0.2752-0.0000 ( 2204 PWs) bands (ev): -11.5576 -11.5576 -11.5375 -11.5375 -9.0119 -9.0119 -8.9828 -8.9828 -8.9499 -8.9499 -5.1087 -5.1087 -1.4606 -1.4606 4.1895 4.1895 4.9326 4.9326 5.6136 5.6136 8.2025 8.2025 10.1773 10.1773 11.7144 11.7144 12.2246 12.2246 k = 0.4884 0.2820-0.0000 ( 2204 PWs) bands (ev): -11.5575 -11.5575 -11.5375 -11.5375 -9.0119 -9.0119 -8.9827 -8.9827 -8.9499 -8.9499 -5.1040 -5.1040 -1.4678 -1.4678 4.1867 4.1867 4.9310 4.9310 5.6179 5.6179 8.2021 8.2021 10.1722 10.1722 11.7161 11.7161 12.2165 12.2165 k = 0.5000 0.2887-0.0000 ( 2200 PWs) bands (ev): -11.5575 -11.5575 -11.5375 -11.5375 -9.0119 -9.0119 -8.9827 -8.9827 -8.9499 -8.9499 -5.1025 -5.1025 -1.4702 -1.4702 4.1858 4.1858 4.9304 4.9304 5.6193 5.6193 8.2020 8.2020 10.1705 10.1705 11.7167 11.7167 12.2138 12.2138 k = 0.5000 0.2887-0.0000 ( 2200 PWs) bands (ev): -11.5575 -11.5575 -11.5375 -11.5375 -9.0119 -9.0119 -8.9827 -8.9827 -8.9499 -8.9499 -5.1025 -5.1025 -1.4702 -1.4702 4.1858 4.1858 4.9304 4.9304 5.6193 5.6193 8.2020 8.2020 10.1705 10.1705 11.7167 11.7167 12.2138 12.2138 k = 0.4933 0.3002-0.0000 ( 2204 PWs) bands (ev): -11.5578 -11.5572 -11.5376 -11.5374 -9.0127 -9.0110 -8.9827 -8.9827 -8.9500 -8.9498 -5.1020 -5.1020 -1.4704 -1.4703 4.1328 4.2150 4.9046 4.9824 5.6187 5.6209 8.1815 8.2221 10.1611 10.1781 11.6895 11.7178 12.2029 12.2526 k = 0.4867 0.3118-0.0000 ( 2208 PWs) bands (ev): -11.5581 -11.5569 -11.5377 -11.5373 -9.0135 -9.0100 -8.9828 -8.9826 -8.9502 -8.9498 -5.1008 -5.1007 -1.4710 -1.4709 4.0643 4.2145 4.9109 5.0521 5.6191 5.6235 8.1602 8.2418 10.1495 10.1841 11.6442 11.6907 12.2221 12.3110 k = 0.4800 0.3233-0.0000 ( 2204 PWs) bands (ev): -11.5584 -11.5566 -11.5377 -11.5373 -9.0142 -9.0090 -8.9828 -8.9826 -8.9505 -8.9499 -5.0986 -5.0986 -1.4721 -1.4719 3.9869 4.1854 4.9483 5.1332 5.6204 5.6270 8.1382 8.2614 10.1357 10.1887 11.5882 11.6417 12.2656 12.3817 k = 0.4733 0.3349-0.0000 ( 2198 PWs) bands (ev): -11.5586 -11.5563 -11.5378 -11.5372 -9.0149 -9.0079 -8.9828 -8.9825 -8.9507 -8.9500 -5.0957 -5.0956 -1.4736 -1.4732 3.9047 4.1350 5.0093 5.2211 5.6226 5.6316 8.1152 8.2810 10.1192 10.1920 11.5264 11.5791 12.3254 12.4602 k = 0.4667 0.3464-0.0000 ( 2198 PWs) bands (ev): -11.5588 -11.5559 -11.5379 -11.5371 -9.0155 -9.0068 -8.9828 -8.9825 -8.9511 -8.9502 -5.0919 -5.0918 -1.4754 -1.4750 3.8205 4.0714 5.0858 5.3130 5.6257 5.6374 8.0910 8.3007 10.0997 10.1943 11.4612 11.5094 12.3960 12.5441 k = 0.4600 0.3580-0.0000 ( 2194 PWs) bands (ev): -11.5590 -11.5556 -11.5380 -11.5371 -9.0160 -9.0056 -8.9828 -8.9824 -8.9514 -8.9504 -5.0874 -5.0872 -1.4778 -1.4772 3.7361 4.0006 5.1716 5.4069 5.6298 5.6443 8.0656 8.3207 10.0769 10.1957 11.3944 11.4362 12.4742 12.6321 k = 0.4533 0.3695-0.0000 ( 2198 PWs) bands (ev): -11.5592 -11.5553 -11.5381 -11.5370 -9.0165 -9.0045 -8.9828 -8.9824 -8.9518 -8.9507 -5.0822 -5.0819 -1.4805 -1.4799 3.6527 3.9266 5.2626 5.5012 5.6352 5.6528 8.0386 8.3411 10.0504 10.1964 11.3270 11.3620 12.5583 12.7239 k = 0.4467 0.3811-0.0000 ( 2198 PWs) bands (ev): -11.5594 -11.5549 -11.5381 -11.5370 -9.0169 -9.0033 -8.9828 -8.9823 -8.9523 -8.9510 -5.0763 -5.0760 -1.4837 -1.4830 3.5712 3.8516 5.3555 5.5923 5.6441 5.6634 8.0101 8.3622 10.0200 10.1966 11.2596 11.2887 12.6477 12.8191 k = 0.4400 0.3926-0.0000 ( 2202 PWs) bands (ev): -11.5595 -11.5546 -11.5382 -11.5369 -9.0173 -9.0020 -8.9828 -8.9823 -8.9527 -8.9514 -5.0699 -5.0695 -1.4873 -1.4865 3.4922 3.7775 5.4471 5.6392 5.6776 5.6969 7.9799 8.3841 9.9852 10.1964 11.1928 11.2174 12.7419 12.9177 k = 0.4333 0.4041-0.0000 ( 2202 PWs) bands (ev): -11.5597 -11.5542 -11.5383 -11.5369 -9.0176 -9.0008 -8.9828 -8.9822 -8.9532 -8.9519 -5.0629 -5.0624 -1.4914 -1.4904 3.4162 3.7052 5.5320 5.6486 5.6996 5.7858 7.9478 8.4070 9.9460 10.1961 11.1270 11.1491 12.8407 13.0200 k = 0.4267 0.4157-0.0000 ( 2198 PWs) bands (ev): -11.5598 -11.5539 -11.5384 -11.5369 -9.0179 -8.9995 -8.9828 -8.9822 -8.9537 -8.9524 -5.0555 -5.0548 -1.4959 -1.4947 3.3438 3.6355 5.5991 5.6562 5.7396 5.8746 7.9139 8.4309 9.9021 10.1958 11.0627 11.0847 12.9441 13.1261 k = 0.4200 0.4272-0.0000 ( 2202 PWs) bands (ev): -11.5599 -11.5536 -11.5385 -11.5368 -9.0181 -8.9983 -8.9828 -8.9821 -8.9541 -8.9529 -5.0478 -5.0470 -1.5008 -1.4994 3.2752 3.5691 5.6394 5.6637 5.8058 5.9606 7.8781 8.4561 9.8536 10.1957 11.0001 11.0248 13.0520 13.2361 k = 0.4133 0.4388-0.0000 ( 2202 PWs) bands (ev): -11.5600 -11.5533 -11.5385 -11.5368 -9.0183 -8.9970 -8.9828 -8.9821 -8.9546 -8.9535 -5.0398 -5.0388 -1.5060 -1.5045 3.2108 3.5064 5.6622 5.6714 5.8880 6.0430 7.8404 8.4828 9.8008 10.1960 10.9396 10.9697 13.1644 13.3503 k = 0.4067 0.4503-0.0000 ( 2194 PWs) bands (ev): -11.5601 -11.5530 -11.5386 -11.5368 -9.0184 -8.9958 -8.9828 -8.9820 -8.9550 -8.9540 -5.0316 -5.0305 -1.5116 -1.5099 3.1508 3.4479 5.6778 5.6791 5.9753 6.1212 7.8010 8.5110 9.7441 10.1969 10.8814 10.9197 13.2813 13.4688 k = 0.4000 0.4619-0.0000 ( 2196 PWs) bands (ev): -11.5602 -11.5527 -11.5386 -11.5368 -9.0185 -8.9946 -8.9828 -8.9820 -8.9555 -8.9546 -5.0235 -5.0222 -1.5174 -1.5155 3.0955 3.3937 5.6869 5.6905 6.0628 6.1946 7.7601 8.5409 9.6840 10.1987 10.8259 10.8748 13.4025 13.5918 k = 0.3933 0.4734-0.0000 ( 2194 PWs) bands (ev): -11.5602 -11.5524 -11.5387 -11.5368 -9.0186 -8.9934 -8.9829 -8.9820 -8.9559 -8.9552 -5.0154 -5.0140 -1.5234 -1.5212 3.0451 3.3442 5.6945 5.7015 6.1483 6.2625 7.7179 8.5725 9.6215 10.2014 10.7732 10.8349 13.5279 13.7192 k = 0.3867 0.4850-0.0000 ( 2192 PWs) bands (ev): -11.5603 -11.5522 -11.5387 -11.5367 -9.0186 -8.9923 -8.9830 -8.9819 -8.9562 -8.9557 -5.0076 -5.0060 -1.5294 -1.5270 2.9998 3.2995 5.7020 5.7115 6.2306 6.3245 7.6750 8.6059 9.5573 10.2052 10.7236 10.7999 13.6569 13.8513 k = 0.3800 0.4965-0.0000 ( 2192 PWs) bands (ev): -11.5603 -11.5520 -11.5388 -11.5367 -9.0187 -8.9912 -8.9831 -8.9819 -8.9566 -8.9563 -5.0002 -4.9984 -1.5354 -1.5328 2.9596 3.2599 5.7091 5.7205 6.3085 6.3801 7.6320 8.6409 9.4926 10.2101 10.6774 10.7695 13.7891 13.9878 k = 0.3733 0.5081-0.0000 ( 2184 PWs) bands (ev): -11.5604 -11.5518 -11.5388 -11.5367 -9.0187 -8.9902 -8.9832 -8.9819 -8.9568 -8.9567 -4.9932 -4.9913 -1.5412 -1.5384 2.9247 3.2255 5.7157 5.7287 6.3810 6.4289 7.5897 8.6773 9.4286 10.2162 10.6349 10.7436 13.9233 14.1286 k = 0.3667 0.5196-0.0000 ( 2182 PWs) bands (ev): -11.5604 -11.5516 -11.5389 -11.5367 -9.0187 -8.9892 -8.9834 -8.9819 -8.9572 -8.9571 -4.9870 -4.9849 -1.5466 -1.5436 2.8952 3.1963 5.7216 5.7359 6.4467 6.4705 7.5493 8.7145 9.3665 10.2233 10.5965 10.7219 14.0578 14.2734 k = 0.3600 0.5312-0.0000 ( 2182 PWs) bands (ev): -11.5604 -11.5515 -11.5389 -11.5367 -9.0187 -8.9884 -8.9837 -8.9819 -8.9575 -8.9573 -4.9815 -4.9793 -1.5515 -1.5484 2.8711 3.1724 5.7268 5.7421 6.5041 6.5047 7.5123 8.7517 9.3081 10.2310 10.5629 10.7043 14.1895 14.4217 k = 0.3533 0.5427-0.0000 ( 2174 PWs) bands (ev): -11.5604 -11.5514 -11.5389 -11.5367 -9.0187 -8.9876 -8.9840 -8.9819 -8.9578 -8.9575 -4.9770 -4.9747 -1.5557 -1.5524 2.8524 3.1539 5.7311 5.7472 6.5313 6.5516 7.4804 8.7871 9.2555 10.2388 10.5347 10.6906 14.3129 14.5721 k = 0.3467 0.5543-0.0000 ( 2181 PWs) bands (ev): -11.5604 -11.5513 -11.5389 -11.5367 -9.0187 -8.9869 -8.9843 -8.9818 -8.9580 -8.9576 -4.9736 -4.9712 -1.5590 -1.5555 2.8391 3.1407 5.7343 5.7509 6.5502 6.5873 7.4556 8.8181 9.2121 10.2457 10.5131 10.6808 14.4180 14.7223 k = 0.3400 0.5658-0.0000 ( 2181 PWs) bands (ev): -11.5604 -11.5513 -11.5389 -11.5367 -9.0187 -8.9863 -8.9847 -8.9818 -8.9582 -8.9577 -4.9715 -4.9690 -1.5611 -1.5575 2.8311 3.1329 5.7363 5.7533 6.5615 6.6094 7.4400 8.8401 9.1825 10.2505 10.4993 10.6749 14.4897 14.8661 k = 0.3333 0.5774-0.0000 ( 2181 PWs) bands (ev): -11.5604 -11.5512 -11.5389 -11.5367 -9.0187 -8.9860 -8.9849 -8.9818 -8.9582 -8.9577 -4.9707 -4.9683 -1.5618 -1.5583 2.8285 3.1302 5.7370 5.7541 6.5652 6.6168 7.4346 8.8482 9.1719 10.2523 10.4946 10.6729 14.5143 14.9640 k = 0.3333 0.5774-0.0000 ( 2181 PWs) bands (ev): -11.5604 -11.5512 -11.5389 -11.5367 -9.0187 -8.9860 -8.9849 -8.9818 -8.9582 -8.9577 -4.9707 -4.9683 -1.5618 -1.5583 2.8285 3.1302 5.7370 5.7541 6.5652 6.6168 7.4346 8.8482 9.1719 10.2523 10.4946 10.6729 14.5143 14.9640 k = 0.3267 0.5658-0.0000 ( 2181 PWs) bands (ev): -11.5604 -11.5513 -11.5389 -11.5367 -9.0187 -8.9863 -8.9847 -8.9818 -8.9582 -8.9577 -4.9715 -4.9691 -1.5610 -1.5575 2.8311 3.1328 5.7363 5.7532 6.5616 6.6096 7.4398 8.8404 9.1821 10.2506 10.4993 10.6749 14.4931 14.8792 k = 0.3200 0.5543-0.0000 ( 2181 PWs) bands (ev): -11.5604 -11.5513 -11.5389 -11.5367 -9.0187 -8.9868 -8.9843 -8.9819 -8.9581 -8.9576 -4.9739 -4.9716 -1.5584 -1.5549 2.8388 3.1405 5.7340 5.7506 6.5510 6.5890 7.4546 8.8203 9.2097 10.2459 10.5130 10.6809 14.4400 14.7648 k = 0.3133 0.5427-0.0000 ( 2183 PWs) bands (ev): -11.5604 -11.5514 -11.5389 -11.5367 -9.0187 -8.9875 -8.9840 -8.9819 -8.9579 -8.9575 -4.9781 -4.9758 -1.5538 -1.5505 2.8515 3.1531 5.7300 5.7460 6.5339 6.5571 7.4772 8.7934 9.2488 10.2394 10.5345 10.6911 14.3683 14.6493 k = 0.3067 0.5312-0.0000 ( 2193 PWs) bands (ev): -11.5604 -11.5515 -11.5389 -11.5367 -9.0187 -8.9883 -8.9837 -8.9819 -8.9576 -8.9573 -4.9842 -4.9820 -1.5470 -1.5439 2.8691 3.1705 5.7243 5.7395 6.5106 6.5163 7.5055 8.7639 9.2949 10.2324 10.5624 10.7053 14.2866 14.5347 k = 0.3000 0.5196-0.0000 ( 2189 PWs) bands (ev): -11.5604 -11.5516 -11.5389 -11.5367 -9.0187 -8.9891 -8.9834 -8.9819 -8.9574 -8.9572 -4.9921 -4.9901 -1.5378 -1.5350 2.8913 3.1926 5.7168 5.7308 6.4686 6.4819 7.5377 8.7344 9.3451 10.2261 10.5956 10.7237 14.1996 14.4221 k = 0.2933 0.5081-0.0000 ( 2183 PWs) bands (ev): -11.5604 -11.5518 -11.5388 -11.5367 -9.0187 -8.9899 -8.9832 -8.9820 -8.9571 -8.9570 -5.0020 -5.0002 -1.5262 -1.5237 2.9181 3.2192 5.7074 5.7199 6.4162 6.4482 7.5722 8.7061 9.3977 10.2211 10.6331 10.7462 14.1102 14.3117 k = 0.2867 0.4965-0.0000 ( 2183 PWs) bands (ev): -11.5604 -11.5520 -11.5388 -11.5367 -9.0187 -8.9908 -8.9830 -8.9820 -8.9567 -8.9567 -5.0139 -5.0124 -1.5119 -1.5098 2.9492 3.2501 5.6961 5.7069 6.3603 6.4102 7.6080 8.6798 9.4516 10.2181 10.6743 10.7728 14.0203 14.2041 k = 0.2800 0.4850-0.0000 ( 2183 PWs) bands (ev): -11.5604 -11.5522 -11.5388 -11.5368 -9.0187 -8.9917 -8.9829 -8.9821 -8.9565 -8.9564 -5.0278 -5.0265 -1.4949 -1.4933 2.9845 3.2850 5.6830 5.6915 6.3022 6.3685 7.6441 8.6558 9.5060 10.2173 10.7185 10.8032 13.9310 14.0995 k = 0.2733 0.4734-0.0000 ( 2179 PWs) bands (ev): -11.5605 -11.5525 -11.5388 -11.5368 -9.0186 -8.9926 -8.9828 -8.9822 -8.9562 -8.9560 -5.0437 -5.0427 -1.4752 -1.4740 3.0237 3.3239 5.6679 5.6739 6.2429 6.3236 7.6800 8.6341 9.5604 10.2190 10.7653 10.8374 13.8433 13.9981 k = 0.2667 0.4619-0.0000 ( 2179 PWs) bands (ev): -11.5605 -11.5527 -11.5387 -11.5368 -9.0186 -8.9935 -8.9828 -8.9823 -8.9559 -8.9556 -5.0615 -5.0607 -1.4526 -1.4519 3.0667 3.3665 5.6509 5.6539 6.1832 6.2762 7.7154 8.6149 9.6146 10.2233 10.8143 10.8750 13.7578 13.9002 k = 0.2600 0.4503-0.0000 ( 2179 PWs) bands (ev): -11.5605 -11.5530 -11.5387 -11.5369 -9.0185 -8.9945 -8.9828 -8.9824 -8.9556 -8.9553 -5.0812 -5.0807 -1.4272 -1.4271 3.1133 3.4125 5.6316 5.6322 6.1236 6.2269 7.7500 8.5979 9.6682 10.2303 10.8650 10.9157 13.6751 13.8060 k = 0.2533 0.4388-0.0000 ( 2189 PWs) bands (ev): -11.5606 -11.5533 -11.5387 -11.5369 -9.0185 -8.9954 -8.9829 -8.9826 -8.9553 -8.9549 -5.1027 -5.1025 -1.3994 -1.3990 3.1631 3.4617 5.6071 5.6117 6.0646 6.1760 7.7837 8.5832 9.7211 10.2398 10.9171 10.9591 13.5956 13.7158 k = 0.2467 0.4272-0.0000 ( 2189 PWs) bands (ev): -11.5606 -11.5537 -11.5387 -11.5370 -9.0184 -8.9963 -8.9830 -8.9827 -8.9550 -8.9546 -5.1259 -5.1259 -1.3690 -1.3681 3.2161 3.5139 5.5803 5.5895 6.0067 6.1241 7.8164 8.5706 9.7732 10.2518 10.9701 11.0046 13.5197 13.6296 k = 0.2400 0.4157-0.0000 ( 2185 PWs) bands (ev): -11.5606 -11.5540 -11.5387 -11.5370 -9.0183 -8.9972 -8.9831 -8.9829 -8.9547 -8.9543 -5.1509 -5.1506 -1.3360 -1.3345 3.2719 3.5687 5.5514 5.5658 5.9502 6.0717 7.8483 8.5601 9.8242 10.2661 11.0236 11.0518 13.4479 13.5478 k = 0.2333 0.4041-0.0000 ( 2187 PWs) bands (ev): -11.5607 -11.5544 -11.5386 -11.5371 -9.0182 -8.9981 -8.9833 -8.9832 -8.9543 -8.9540 -5.1774 -5.1768 -1.3004 -1.2983 3.3303 3.6260 5.5205 5.5406 5.8954 6.0191 7.8794 8.5516 9.8741 10.2824 11.0774 11.1003 13.3803 13.4704 k = 0.2267 0.3926-0.0000 ( 2193 PWs) bands (ev): -11.5608 -11.5548 -11.5386 -11.5372 -9.0180 -8.9990 -8.9835 -8.9834 -8.9540 -8.9537 -5.2051 -5.2043 -1.2624 -1.2598 3.3911 3.6855 5.4878 5.5141 5.8426 5.9667 7.9099 8.5451 9.9228 10.3005 11.1310 11.1494 13.3171 13.3978 k = 0.2200 0.3811-0.0000 ( 2193 PWs) bands (ev): -11.5608 -11.5552 -11.5386 -11.5372 -9.0179 -8.9999 -8.9837 -8.9837 -8.9537 -8.9534 -5.2339 -5.2329 -1.2220 -1.2190 3.4540 3.7469 5.4534 5.4864 5.7917 5.9149 7.9399 8.5405 9.9699 10.3199 11.1842 11.1986 13.2587 13.3299 k = 0.2133 0.3695-0.0000 ( 2189 PWs) bands (ev): -11.5609 -11.5556 -11.5386 -11.5373 -9.0177 -9.0007 -8.9839 -8.9839 -8.9534 -8.9531 -5.2637 -5.2625 -1.1795 -1.1760 3.5187 3.8098 5.4177 5.4577 5.7430 5.8638 7.9697 8.5379 10.0153 10.3403 11.2366 11.2477 13.2048 13.2668 k = 0.2067 0.3580-0.0000 ( 2191 PWs) bands (ev): -11.5610 -11.5560 -11.5386 -11.5374 -9.0176 -9.0015 -8.9842 -8.9842 -8.9531 -8.9528 -5.2943 -5.2929 -1.1351 -1.1312 3.5851 3.8740 5.3809 5.4282 5.6963 5.8138 7.9994 8.5371 10.0587 10.3611 11.2880 11.2961 13.1557 13.2086 k = 0.2000 0.3464-0.0000 ( 2187 PWs) bands (ev): -11.5611 -11.5564 -11.5386 -11.5374 -9.0174 -9.0024 -8.9845 -8.9845 -8.9528 -8.9526 -5.3255 -5.3240 -1.0888 -1.0846 3.6527 3.9391 5.3434 5.3979 5.6518 5.7651 8.0294 8.5384 10.0998 10.3819 11.3383 11.3438 13.1109 13.1552 k = 0.1933 0.3349-0.0000 ( 2197 PWs) bands (ev): -11.5612 -11.5568 -11.5386 -11.5375 -9.0172 -9.0032 -8.9849 -8.9849 -8.9525 -8.9523 -5.3572 -5.3557 -1.0410 -1.0365 3.7213 4.0049 5.3055 5.3672 5.6093 5.7179 8.0598 8.5417 10.1382 10.4020 11.3875 11.3906 13.0702 13.1062 k = 0.1867 0.3233-0.0000 ( 2197 PWs) bands (ev): -11.5613 -11.5573 -11.5386 -11.5376 -9.0170 -9.0040 -8.9852 -8.9852 -8.9522 -8.9521 -5.3892 -5.3876 -0.9917 -0.9870 3.7905 4.0709 5.2676 5.3361 5.5687 5.6724 8.0910 8.5471 10.1735 10.4208 11.4357 11.4365 13.0331 13.0614 k = 0.1800 0.3118-0.0000 ( 2189 PWs) bands (ev): -11.5615 -11.5577 -11.5386 -11.5377 -9.0168 -9.0047 -8.9856 -8.9856 -8.9519 -8.9518 -5.4214 -5.4198 -0.9414 -0.9365 3.8602 4.1369 5.2301 5.3049 5.5301 5.6286 8.1231 8.5546 10.2054 10.4378 11.4818 11.4831 12.9988 13.0202 k = 0.1733 0.3002-0.0000 ( 2193 PWs) bands (ev): -11.5616 -11.5582 -11.5386 -11.5378 -9.0167 -9.0055 -8.9860 -8.9860 -8.9516 -8.9516 -5.4536 -5.4520 -0.8900 -0.8851 3.9298 4.2023 5.1933 5.2737 5.4932 5.5868 8.1565 8.5644 10.2334 10.4523 11.5268 11.5299 12.9666 12.9820 k = 0.1667 0.2887-0.0000 ( 2193 PWs) bands (ev): -11.5617 -11.5586 -11.5386 -11.5379 -9.0165 -9.0062 -8.9864 -8.9864 -8.9513 -8.9513 -5.4857 -5.4841 -0.8380 -0.8331 3.9991 4.2670 5.1574 5.2427 5.4582 5.5470 8.1914 8.5764 10.2574 10.4640 11.5718 11.5765 12.9356 12.9460 k = 0.1600 0.2771-0.0000 ( 2193 PWs) bands (ev): -11.5619 -11.5591 -11.5386 -11.5380 -9.0163 -9.0070 -8.9868 -8.9867 -8.9510 -8.9510 -5.5175 -5.5159 -0.7855 -0.7806 4.0678 4.3304 5.1229 5.2123 5.4249 5.5093 8.2279 8.5907 10.2772 10.4723 11.6173 11.6234 12.9049 12.9114 k = 0.1533 0.2656-0.0000 ( 2195 PWs) bands (ev): -11.5621 -11.5595 -11.5387 -11.5381 -9.0162 -9.0077 -8.9872 -8.9871 -8.9508 -8.9507 -5.5489 -5.5474 -0.7328 -0.7280 4.1353 4.3920 5.0900 5.1825 5.3934 5.4738 8.2663 8.6073 10.2927 10.4770 11.6637 11.6709 12.8737 12.8773 k = 0.1467 0.2540-0.0000 ( 2195 PWs) bands (ev): -11.5622 -11.5599 -11.5387 -11.5381 -9.0161 -9.0084 -8.9876 -8.9875 -8.9505 -8.9504 -5.5798 -5.5784 -0.6801 -0.6754 4.2014 4.4515 5.0590 5.1537 5.3637 5.4404 8.3066 8.6262 10.3040 10.4781 11.7114 11.7194 12.8411 12.8430 k = 0.1400 0.2425-0.0000 ( 2195 PWs) bands (ev): -11.5624 -11.5604 -11.5387 -11.5382 -9.0160 -9.0091 -8.9880 -8.9879 -8.9502 -8.9502 -5.6101 -5.6087 -0.6276 -0.6232 4.2656 4.5082 5.0303 5.1260 5.3358 5.4094 8.3490 8.6474 10.3114 10.4756 11.7605 11.7692 12.8068 12.8077 k = 0.1333 0.2309-0.0000 ( 2191 PWs) bands (ev): -11.5626 -11.5608 -11.5387 -11.5383 -9.0159 -9.0098 -8.9884 -8.9883 -8.9500 -8.9499 -5.6396 -5.6384 -0.5756 -0.5714 4.3273 4.5614 5.0044 5.0999 5.3099 5.3805 8.3935 8.6707 10.3153 10.4698 11.8113 11.8203 12.7704 12.7710 k = 0.1267 0.2194-0.0000 ( 2187 PWs) bands (ev): -11.5628 -11.5612 -11.5387 -11.5384 -9.0158 -9.0105 -8.9888 -8.9887 -8.9497 -8.9496 -5.6683 -5.6671 -0.5244 -0.5205 4.3861 4.6102 4.9820 5.0757 5.2859 5.3540 8.4399 8.6961 10.3164 10.4611 11.8636 11.8728 12.7317 12.7326 k = 0.1200 0.2078-0.0000 ( 2189 PWs) bands (ev): -11.5629 -11.5616 -11.5388 -11.5385 -9.0158 -9.0111 -8.9892 -8.9891 -8.9494 -8.9493 -5.6960 -5.6950 -0.4741 -0.4705 4.4414 4.6533 4.9642 5.0538 5.2640 5.3297 8.4881 8.7232 10.3153 10.4501 11.9174 11.9266 12.6911 12.6924 k = 0.1133 0.1963-0.0000 ( 2189 PWs) bands (ev): -11.5631 -11.5620 -11.5388 -11.5385 -9.0158 -9.0117 -8.9896 -8.9895 -8.9491 -8.9490 -5.7227 -5.7218 -0.4250 -0.4218 4.4924 4.6888 4.9527 5.0346 5.2441 5.3077 8.5379 8.7518 10.3127 10.4375 11.9724 11.9816 12.6487 12.6505 k = 0.1067 0.1848-0.0000 ( 2183 PWs) bands (ev): -11.5633 -11.5623 -11.5388 -11.5386 -9.0158 -9.0124 -8.9899 -8.9898 -8.9488 -8.9487 -5.7483 -5.7475 -0.3774 -0.3745 4.5383 4.7147 4.9492 5.0190 5.2265 5.2878 8.5888 8.7815 10.3097 10.4240 12.0282 12.0373 12.6051 12.6073 k = 0.1000 0.1732-0.0000 ( 2183 PWs) bands (ev): -11.5635 -11.5627 -11.5389 -11.5387 -9.0158 -9.0130 -8.9902 -8.9902 -8.9485 -8.9485 -5.7727 -5.7720 -0.3314 -0.3288 4.5784 4.7297 4.9549 5.0075 5.2111 5.2701 8.6403 8.8118 10.3070 10.4105 12.0845 12.0936 12.5609 12.5631 k = 0.0933 0.1617-0.0000 ( 2183 PWs) bands (ev): -11.5637 -11.5630 -11.5389 -11.5387 -9.0159 -9.0135 -8.9906 -8.9905 -8.9483 -8.9482 -5.7958 -5.7952 -0.2873 -0.2851 4.6116 4.7346 4.9687 5.0010 5.1979 5.2546 8.6919 8.8424 10.3056 10.3979 12.1407 12.1500 12.5167 12.5186 k = 0.0867 0.1501-0.0000 ( 2183 PWs) bands (ev): -11.5639 -11.5633 -11.5389 -11.5388 -9.0160 -9.0141 -8.9908 -8.9908 -8.9480 -8.9479 -5.8176 -5.8171 -0.2453 -0.2434 4.6375 4.7321 4.9879 4.9998 5.1872 5.2411 8.7427 8.8724 10.3063 10.3870 12.1961 12.2060 12.4735 12.4743 k = 0.0800 0.1386-0.0000 ( 2183 PWs) bands (ev): -11.5641 -11.5636 -11.5389 -11.5388 -9.0161 -9.0146 -8.9911 -8.9911 -8.9477 -8.9477 -5.8380 -5.8376 -0.2056 -0.2040 4.6557 4.7252 5.0042 5.0091 5.1789 5.2295 8.7920 8.9015 10.3098 10.3789 12.2496 12.2612 12.4308 12.4325 k = 0.0733 0.1270-0.0000 ( 2181 PWs) bands (ev): -11.5643 -11.5639 -11.5390 -11.5389 -9.0162 -9.0150 -8.9914 -8.9913 -8.9475 -8.9474 -5.8570 -5.8567 -0.1683 -0.1670 4.6670 4.7161 5.0132 5.0300 5.1733 5.2199 8.8388 8.9290 10.3166 10.3742 12.2973 12.3147 12.3892 12.3977 k = 0.0667 0.1155-0.0000 ( 2185 PWs) bands (ev): -11.5644 -11.5642 -11.5390 -11.5389 -9.0164 -9.0155 -8.9916 -8.9916 -8.9472 -8.9472 -5.8745 -5.8742 -0.1337 -0.1327 4.6725 4.7061 5.0257 5.0490 5.1704 5.2122 8.8824 8.9543 10.3272 10.3736 12.3181 12.3436 12.3725 12.3903 k = 0.0600 0.1039-0.0000 ( 2185 PWs) bands (ev): -11.5646 -11.5644 -11.5390 -11.5390 -9.0165 -9.0159 -8.9918 -8.9918 -8.9470 -8.9470 -5.8904 -5.8902 -0.1018 -0.1011 4.6737 4.6960 5.0400 5.0651 5.1705 5.2063 8.9219 8.9772 10.3415 10.3775 12.2966 12.3084 12.4203 12.4256 k = 0.0533 0.0924-0.0000 ( 2189 PWs) bands (ev): -11.5647 -11.5646 -11.5390 -11.5390 -9.0167 -9.0162 -8.9920 -8.9920 -8.9468 -8.9468 -5.9048 -5.9047 -0.0730 -0.0724 4.6720 4.6864 5.0547 5.0778 5.1732 5.2023 8.9566 8.9974 10.3592 10.3859 12.2662 12.2734 12.4682 12.4702 k = 0.0467 0.0808-0.0000 ( 2193 PWs) bands (ev): -11.5649 -11.5648 -11.5391 -11.5390 -9.0169 -9.0165 -8.9921 -8.9921 -8.9466 -8.9466 -5.9176 -5.9175 -0.0472 -0.0468 4.6686 4.6775 5.0685 5.0871 5.1782 5.1999 8.9863 9.0147 10.3797 10.3983 12.2366 12.2414 12.5134 12.5143 k = 0.0400 0.0693-0.0000 ( 2193 PWs) bands (ev): -11.5650 -11.5649 -11.5391 -11.5391 -9.0170 -9.0168 -8.9923 -8.9923 -8.9464 -8.9464 -5.9287 -5.9286 -0.0246 -0.0244 4.6644 4.6696 5.0805 5.0938 5.1845 5.1993 9.0107 9.0292 10.4020 10.4141 12.2097 12.2128 12.5554 12.5558 k = 0.0333 0.0577-0.0000 ( 2195 PWs) bands (ev): -11.5651 -11.5651 -11.5391 -11.5391 -9.0172 -9.0170 -8.9924 -8.9924 -8.9463 -8.9463 -5.9381 -5.9381 -0.0054 -0.0052 4.6599 4.6628 5.0903 5.0986 5.1911 5.2000 9.0301 9.0410 10.4246 10.4318 12.1861 12.1880 12.5936 12.5938 k = 0.0267 0.0462-0.0000 ( 2195 PWs) bands (ev): -11.5652 -11.5652 -11.5391 -11.5391 -9.0173 -9.0172 -8.9925 -8.9925 -8.9461 -8.9461 -5.9459 -5.9459 0.0105 0.0106 4.6557 4.6571 5.0976 5.1021 5.1971 5.2018 9.0447 9.0504 10.4462 10.4499 12.1663 12.1673 12.6273 12.6273 k = 0.0200 0.0346-0.0000 ( 2195 PWs) bands (ev): -11.5653 -11.5653 -11.5391 -11.5391 -9.0174 -9.0174 -8.9926 -8.9926 -8.9460 -8.9460 -5.9520 -5.9520 0.0229 0.0230 4.6522 4.6528 5.1028 5.1047 5.2021 5.2041 9.0552 9.0576 10.4650 10.4666 12.1505 12.1510 12.6555 12.6555 k = 0.0133 0.0231-0.0000 ( 2183 PWs) bands (ev): -11.5653 -11.5653 -11.5391 -11.5391 -9.0175 -9.0174 -8.9926 -8.9926 -8.9460 -8.9460 -5.9563 -5.9563 0.0318 0.0319 4.6495 4.6496 5.1060 5.1066 5.2058 5.2064 9.0620 9.0627 10.4797 10.4802 12.1391 12.1392 12.6771 12.6771 k = 0.0067 0.0115-0.0000 ( 2167 PWs) bands (ev): -11.5653 -11.5653 -11.5391 -11.5391 -9.0175 -9.0175 -8.9927 -8.9927 -8.9459 -8.9459 -5.9589 -5.9589 0.0372 0.0372 4.6478 4.6478 5.1077 5.1078 5.2080 5.2080 9.0658 9.0659 10.4890 10.4890 12.1321 12.1321 12.6907 12.6907 k = 0.0000 0.0000 0.0000 ( 2171 PWs) bands (ev): -11.5654 -11.5654 -11.5391 -11.5391 -9.0175 -9.0175 -8.9927 -8.9927 -8.9459 -8.9459 -5.9598 -5.9598 0.0390 0.0390 4.6472 4.6472 5.1082 5.1082 5.2087 5.2087 9.0670 9.0670 10.4921 10.4921 12.1297 12.1297 12.6954 12.6954 k = 0.0000 0.0000 0.0000 ( 2171 PWs) bands (ev): -11.5654 -11.5654 -11.5391 -11.5391 -9.0175 -9.0175 -8.9927 -8.9927 -8.9459 -8.9459 -5.9598 -5.9598 0.0390 0.0390 4.6472 4.6472 5.1082 5.1082 5.2087 5.2087 9.0670 9.0670 10.4921 10.4921 12.1297 12.1297 12.6954 12.6954 k = 0.0000 0.0000 0.0132 ( 2165 PWs) bands (ev): -11.5654 -11.5653 -11.5391 -11.5391 -9.0175 -9.0175 -8.9926 -8.9926 -8.9461 -8.9458 -5.9588 -5.9588 0.0363 0.0363 4.6482 4.6482 5.1089 5.1089 5.2086 5.2100 9.0667 9.0667 10.4926 10.4932 12.1203 12.1203 12.7022 12.7022 k = 0.0000 0.0000 0.0265 ( 2164 PWs) bands (ev): -11.5655 -11.5652 -11.5390 -11.5390 -9.0175 -9.0175 -8.9924 -8.9924 -8.9464 -8.9458 -5.9560 -5.9560 0.0284 0.0284 4.6514 4.6514 5.1112 5.1112 5.2098 5.2127 9.0659 9.0659 10.4947 10.4959 12.0928 12.0928 12.7221 12.7221 k = 0.0000 0.0000 0.0397 ( 2182 PWs) bands (ev): -11.5656 -11.5652 -11.5389 -11.5389 -9.0174 -9.0174 -8.9921 -8.9921 -8.9467 -8.9459 -5.9512 -5.9512 0.0151 0.0151 4.6567 4.6567 5.1149 5.1149 5.2123 5.2167 9.0646 9.0646 10.4984 10.5001 12.0489 12.0489 12.7539 12.7539 k = 0.0000 0.0000 0.0529 ( 2182 PWs) bands (ev): -11.5657 -11.5651 -11.5387 -11.5387 -9.0174 -9.0174 -8.9916 -8.9916 -8.9472 -8.9461 -5.9446 -5.9446 -0.0033 -0.0033 4.6642 4.6642 5.1201 5.1201 5.2161 5.2219 9.0627 9.0627 10.5037 10.5059 11.9907 11.9907 12.7966 12.7966 k = 0.0000 0.0000 0.0661 ( 2188 PWs) bands (ev): -11.5658 -11.5651 -11.5385 -11.5385 -9.0173 -9.0173 -8.9910 -8.9910 -8.9477 -8.9464 -5.9361 -5.9361 -0.0267 -0.0267 4.6738 4.6738 5.1267 5.1267 5.2212 5.2284 9.0600 9.0600 10.5105 10.5133 11.9203 11.9203 12.8492 12.8492 k = 0.0000 0.0000 0.0794 ( 2188 PWs) bands (ev): -11.5659 -11.5650 -11.5383 -11.5383 -9.0171 -9.0171 -8.9903 -8.9903 -8.9484 -8.9467 -5.9258 -5.9258 -0.0551 -0.0551 4.6856 4.6856 5.1348 5.1348 5.2275 5.2361 9.0566 9.0566 10.5188 10.5221 11.8394 11.8394 12.9111 12.9111 k = 0.0000 0.0000 0.0926 ( 2188 PWs) bands (ev): -11.5660 -11.5650 -11.5380 -11.5380 -9.0170 -9.0170 -8.9894 -8.9894 -8.9491 -8.9472 -5.9136 -5.9136 -0.0882 -0.0882 4.6995 4.6995 5.1444 5.1444 5.2351 5.2450 9.0522 9.0522 10.5285 10.5323 11.7497 11.7497 12.9820 12.9820 k = 0.0000 0.0000 0.1058 ( 2188 PWs) bands (ev): -11.5661 -11.5650 -11.5377 -11.5377 -9.0169 -9.0169 -8.9884 -8.9884 -8.9498 -8.9477 -5.8996 -5.8996 -0.1259 -0.1259 4.7157 4.7157 5.1554 5.1554 5.2438 5.2550 9.0468 9.0468 10.5397 10.5439 11.6526 11.6526 13.0613 13.0613 k = 0.0000 0.0000 0.1191 ( 2188 PWs) bands (ev): -11.5662 -11.5649 -11.5373 -11.5373 -9.0167 -9.0167 -8.9874 -8.9874 -8.9507 -8.9483 -5.8838 -5.8838 -0.1678 -0.1678 4.7340 4.7340 5.1678 5.1678 5.2537 5.2661 9.0400 9.0400 10.5523 10.5568 11.5494 11.5494 13.1488 13.1488 k = 0.0000 0.0000 0.1323 ( 2188 PWs) bands (ev): -11.5662 -11.5649 -11.5369 -11.5369 -9.0165 -9.0165 -8.9862 -8.9862 -8.9516 -8.9490 -5.8663 -5.8663 -0.2139 -0.2139 4.7546 4.7546 5.1816 5.1816 5.2647 5.2783 9.0316 9.0316 10.5661 10.5709 11.4414 11.4414 13.2437 13.2437 k = 0.0000 0.0000 0.1455 ( 2182 PWs) bands (ev): -11.5663 -11.5649 -11.5365 -11.5365 -9.0163 -9.0163 -8.9849 -8.9849 -8.9525 -8.9498 -5.8471 -5.8471 -0.2637 -0.2637 4.7773 4.7773 5.1967 5.1967 5.2768 5.2915 9.0214 9.0214 10.5812 10.5862 11.3298 11.3298 13.3453 13.3453 k = 0.0000 0.0000 0.1588 ( 2182 PWs) bands (ev): -11.5664 -11.5649 -11.5360 -11.5360 -9.0161 -9.0161 -8.9835 -8.9835 -8.9535 -8.9506 -5.8262 -5.8262 -0.3171 -0.3171 4.8023 4.8023 5.2132 5.2132 5.2899 5.3056 9.0091 9.0091 10.5974 10.6026 11.2156 11.2156 13.4523 13.4523 k = 0.0000 0.0000 0.1720 ( 2182 PWs) bands (ev): -11.5665 -11.5649 -11.5355 -11.5355 -9.0158 -9.0158 -8.9821 -8.9821 -8.9546 -8.9515 -5.8038 -5.8038 -0.3737 -0.3737 4.8296 4.8296 5.2310 5.2310 5.3039 5.3206 8.9941 8.9941 10.6146 10.6198 11.1001 11.1001 13.5624 13.5624 k = 0.0000 0.0000 0.1852 ( 2182 PWs) bands (ev): -11.5666 -11.5649 -11.5350 -11.5350 -9.0156 -9.0156 -8.9805 -8.9805 -8.9557 -8.9524 -5.7798 -5.7798 -0.4333 -0.4333 4.8590 4.8590 5.2500 5.2500 5.3188 5.3363 8.9762 8.9762 10.6327 10.6380 10.9842 10.9842 13.6724 13.6724 k = 0.0000 0.0000 0.1984 ( 2182 PWs) bands (ev): -11.5667 -11.5650 -11.5345 -11.5345 -9.0153 -9.0153 -8.9789 -8.9789 -8.9568 -8.9535 -5.7543 -5.7543 -0.4954 -0.4954 4.8906 4.8906 5.2703 5.2703 5.3345 5.3528 8.9548 8.9548 10.6516 10.6568 10.8692 10.8692 13.7776 13.7776 k = 0.0000 0.0000 0.2117 ( 2194 PWs) bands (ev): -11.5668 -11.5650 -11.5339 -11.5339 -9.0150 -9.0150 -8.9773 -8.9773 -8.9580 -8.9545 -5.7275 -5.7275 -0.5599 -0.5599 4.9243 4.9243 5.2918 5.2918 5.3509 5.3699 8.9293 8.9293 10.6711 10.6763 10.7560 10.7560 13.8733 13.8733 k = 0.0000 0.0000 0.2249 ( 2200 PWs) bands (ev): -11.5668 -11.5650 -11.5334 -11.5334 -9.0148 -9.0148 -8.9756 -8.9756 -8.9592 -8.9556 -5.6993 -5.6993 -0.6263 -0.6263 4.9601 4.9601 5.3145 5.3145 5.3680 5.3876 8.8992 8.8992 10.6458 10.6458 10.6912 10.6961 13.9576 13.9576 k = 0.0000 0.0000 0.2381 ( 2200 PWs) bands (ev): -11.5669 -11.5651 -11.5328 -11.5328 -9.0145 -9.0145 -8.9739 -8.9739 -8.9604 -8.9567 -5.6700 -5.6700 -0.6943 -0.6943 4.9979 4.9979 5.3384 5.3384 5.3857 5.4057 8.8639 8.8639 10.5395 10.5395 10.7117 10.7163 14.0328 14.0328 k = 0.0000 0.0000 0.2514 ( 2200 PWs) bands (ev): -11.5670 -11.5651 -11.5322 -11.5322 -9.0142 -9.0142 -8.9721 -8.9721 -8.9615 -8.9579 -5.6395 -5.6395 -0.7636 -0.7636 5.0376 5.0376 5.3636 5.3636 5.4038 5.4242 8.8226 8.8226 10.4382 10.4382 10.7324 10.7367 14.1024 14.1024 k = 0.0000 0.0000 0.2646 ( 2200 PWs) bands (ev): -11.5670 -11.5651 -11.5317 -11.5317 -9.0139 -9.0139 -8.9703 -8.9703 -8.9627 -8.9591 -5.6080 -5.6080 -0.8338 -0.8338 5.0789 5.0789 5.3901 5.3901 5.4223 5.4430 8.7749 8.7749 10.3426 10.3426 10.7531 10.7570 14.1691 14.1691 k = 0.0000 0.0000 0.2778 ( 2200 PWs) bands (ev): -11.5671 -11.5652 -11.5311 -11.5311 -9.0136 -9.0136 -8.9685 -8.9685 -8.9639 -8.9602 -5.5757 -5.5757 -0.9045 -0.9045 5.1216 5.1216 5.4180 5.4180 5.4411 5.4619 8.7205 8.7205 10.2537 10.2537 10.7737 10.7772 14.2347 14.2347 k = 0.0000 0.0000 0.2911 ( 2218 PWs) bands (ev): -11.5672 -11.5653 -11.5305 -11.5305 -9.0133 -9.0133 -8.9667 -8.9667 -8.9651 -8.9614 -5.5427 -5.5427 -0.9755 -0.9755 5.1655 5.1655 5.4476 5.4476 5.4600 5.4809 8.6589 8.6589 10.1719 10.1719 10.7940 10.7970 14.3002 14.3002 k = 0.0000 0.0000 0.3043 ( 2218 PWs) bands (ev): -11.5672 -11.5653 -11.5300 -11.5300 -9.0130 -9.0130 -8.9663 -8.9650 -8.9650 -8.9626 -5.5091 -5.5091 -1.0463 -1.0463 5.2100 5.2100 5.4790 5.4792 5.4792 5.4998 8.5903 8.5903 10.0975 10.0975 10.8139 10.8164 14.3663 14.3663 k = 0.0000 0.0000 0.3175 ( 2230 PWs) bands (ev): -11.5672 -11.5654 -11.5294 -11.5294 -9.0127 -9.0127 -8.9674 -8.9638 -8.9632 -8.9632 -5.4751 -5.4751 -1.1166 -1.1166 5.2546 5.2546 5.4980 5.5131 5.5131 5.5185 8.5148 8.5148 10.0305 10.0305 10.8332 10.8351 14.4330 14.4330 k = 0.0000 0.0000 0.3307 ( 2230 PWs) bands (ev): -11.5673 -11.5655 -11.5289 -11.5289 -9.0125 -9.0125 -8.9685 -8.9650 -8.9615 -8.9615 -5.4409 -5.4409 -1.1860 -1.1860 5.2985 5.2985 5.5167 5.5369 5.5500 5.5500 8.4330 8.4330 9.9707 9.9707 10.8517 10.8531 14.5001 14.5001 k = 0.0000 0.0000 0.3440 ( 2230 PWs) bands (ev): -11.5673 -11.5656 -11.5284 -11.5284 -9.0122 -9.0122 -8.9695 -8.9661 -8.9599 -8.9599 -5.4067 -5.4067 -1.2541 -1.2541 5.3409 5.3409 5.5352 5.5549 5.5905 5.5905 8.3455 8.3455 9.9176 9.9176 10.8692 10.8701 14.5666 14.5666 k = 0.0000 0.0000 0.3572 ( 2218 PWs) bands (ev): -11.5673 -11.5657 -11.5279 -11.5279 -9.0119 -9.0119 -8.9705 -8.9673 -8.9583 -8.9583 -5.3727 -5.3727 -1.3205 -1.3205 5.3810 5.3810 5.5533 5.5724 5.6352 5.6352 8.2532 8.2532 9.8709 9.8709 10.8858 10.8862 14.6287 14.6287 k = 0.0000 0.0000 0.3704 ( 2218 PWs) bands (ev): -11.5673 -11.5657 -11.5274 -11.5274 -9.0117 -9.0117 -8.9714 -8.9684 -8.9567 -8.9567 -5.3392 -5.3392 -1.3849 -1.3849 5.4182 5.4182 5.5709 5.5892 5.6845 5.6845 8.1570 8.1570 9.8297 9.8297 10.9011 10.9012 14.6202 14.6745 k = 0.0000 0.0000 0.3837 ( 2218 PWs) bands (ev): -11.5673 -11.5658 -11.5270 -11.5270 -9.0114 -9.0114 -8.9723 -8.9694 -8.9553 -8.9553 -5.3065 -5.3065 -1.4468 -1.4468 5.4522 5.4522 5.5879 5.6053 5.7384 5.7384 8.0577 8.0577 9.7936 9.7936 10.9149 10.9154 14.5984 14.6899 k = 0.0000 0.0000 0.3969 ( 2212 PWs) bands (ev): -11.5673 -11.5659 -11.5266 -11.5266 -9.0112 -9.0112 -8.9732 -8.9704 -8.9539 -8.9539 -5.2747 -5.2747 -1.5059 -1.5059 5.4828 5.4828 5.6040 5.6205 5.7970 5.7970 7.9563 7.9563 9.7619 9.7619 10.9274 10.9282 14.5844 14.6896 k = 0.0000 0.0000 0.4101 ( 2200 PWs) bands (ev): -11.5673 -11.5660 -11.5262 -11.5262 -9.0110 -9.0110 -8.9739 -8.9713 -8.9526 -8.9526 -5.2442 -5.2442 -1.5616 -1.5616 5.5102 5.5102 5.6193 5.6347 5.8596 5.8596 7.8536 7.8536 9.7342 9.7342 10.9387 10.9398 14.5782 14.6882 k = 0.0000 0.0000 0.4233 ( 2200 PWs) bands (ev): -11.5673 -11.5661 -11.5258 -11.5258 -9.0108 -9.0108 -8.9746 -8.9722 -8.9514 -8.9514 -5.2154 -5.2154 -1.6137 -1.6137 5.5346 5.5346 5.6337 5.6479 5.9257 5.9257 7.7505 7.7505 9.7101 9.7101 10.9487 10.9500 14.5798 14.6901 k = 0.0000 0.0000 0.4366 ( 2200 PWs) bands (ev): -11.5673 -11.5662 -11.5255 -11.5255 -9.0106 -9.0106 -8.9752 -8.9731 -8.9503 -8.9503 -5.1884 -5.1884 -1.6617 -1.6617 5.5561 5.5561 5.6469 5.6598 5.9948 5.9948 7.6478 7.6478 9.6891 9.6891 10.9575 10.9589 14.5889 14.6963 k = 0.0000 0.0000 0.4498 ( 2188 PWs) bands (ev): -11.5673 -11.5663 -11.5252 -11.5252 -9.0104 -9.0104 -8.9757 -8.9738 -8.9493 -8.9493 -5.1637 -5.1637 -1.7052 -1.7052 5.5750 5.5750 5.6590 5.6705 6.0662 6.0662 7.5464 7.5464 9.6710 9.6710 10.9651 10.9665 14.6055 14.7069 k = 0.0000 0.0000 0.4630 ( 2188 PWs) bands (ev): -11.5672 -11.5664 -11.5250 -11.5250 -9.0103 -9.0103 -8.9761 -8.9745 -8.9485 -8.9485 -5.1415 -5.1415 -1.7438 -1.7438 5.5912 5.5912 5.6697 5.6798 6.1388 6.1388 7.4473 7.4473 9.6557 9.6557 10.9716 10.9729 14.6291 14.7216 k = 0.0000 0.0000 0.4763 ( 2188 PWs) bands (ev): -11.5672 -11.5665 -11.5247 -11.5247 -9.0102 -9.0102 -8.9765 -8.9751 -8.9477 -8.9477 -5.1221 -5.1221 -1.7771 -1.7771 5.6050 5.6050 5.6791 5.6876 6.2117 6.2117 7.3518 7.3518 9.6429 9.6429 10.9769 10.9782 14.6594 14.7396 k = 0.0000 0.0000 0.4895 ( 2188 PWs) bands (ev): -11.5671 -11.5666 -11.5246 -11.5246 -9.0101 -9.0101 -8.9768 -8.9756 -8.9471 -8.9471 -5.1059 -5.1059 -1.8049 -1.8049 5.6162 5.6162 5.6871 5.6940 6.2830 6.2830 7.2618 7.2618 9.6325 9.6325 10.9812 10.9823 14.6957 14.7598 k = 0.0000 0.0000 0.5027 ( 2200 PWs) bands (ev): -11.5671 -11.5667 -11.5244 -11.5244 -9.0100 -9.0100 -8.9769 -8.9761 -8.9466 -8.9466 -5.0929 -5.0929 -1.8269 -1.8269 5.6249 5.6249 5.6936 5.6988 6.3498 6.3498 7.1803 7.1803 9.6245 9.6245 10.9845 10.9854 14.7370 14.7803 k = 0.0000 0.0000 0.5160 ( 2200 PWs) bands (ev): -11.5670 -11.5667 -11.5243 -11.5243 -9.0099 -9.0099 -8.9770 -8.9765 -8.9463 -8.9463 -5.0836 -5.0836 -1.8427 -1.8427 5.6312 5.6312 5.6985 5.7020 6.4074 6.4074 7.1122 7.1122 9.6189 9.6189 10.9869 10.9875 14.7817 14.7987 k = 0.0000 0.0000 0.5292 ( 2200 PWs) bands (ev): -11.5670 -11.5668 -11.5243 -11.5243 -9.0099 -9.0099 -8.9770 -8.9767 -8.9461 -8.9461 -5.0779 -5.0779 -1.8523 -1.8523 5.6349 5.6349 5.7018 5.7036 6.4483 6.4483 7.0650 7.0650 9.6155 9.6155 10.9884 10.9887 14.8117 14.8117 k = 0.0000 0.0000 0.5424 ( 2200 PWs) bands (ev): -11.5669 -11.5669 -11.5243 -11.5243 -9.0099 -9.0099 -8.9769 -8.9769 -8.9460 -8.9460 -5.0760 -5.0760 -1.8555 -1.8555 5.6362 5.6362 5.7035 5.7035 6.4634 6.4634 7.0477 7.0477 9.6143 9.6143 10.9889 10.9889 14.8165 14.8165 k = 0.0000 0.0000 0.5424 ( 2200 PWs) bands (ev): -11.5669 -11.5669 -11.5243 -11.5243 -9.0099 -9.0099 -8.9769 -8.9769 -8.9460 -8.9460 -5.0760 -5.0760 -1.8555 -1.8555 5.6362 5.6362 5.7035 5.7035 6.4634 6.4634 7.0477 7.0477 9.6143 9.6143 10.9889 10.9889 14.8165 14.8165 k = 0.0116 0.0067 0.5424 ( 2208 PWs) bands (ev): -11.5669 -11.5669 -11.5243 -11.5243 -9.0099 -9.0099 -8.9770 -8.9770 -8.9460 -8.9460 -5.0754 -5.0754 -1.8543 -1.8543 5.6308 5.6308 5.6984 5.6984 6.4569 6.4569 7.0588 7.0588 9.6143 9.6143 10.9862 10.9862 14.8097 14.8097 k = 0.0233 0.0134 0.5424 ( 2208 PWs) bands (ev): -11.5669 -11.5669 -11.5243 -11.5243 -9.0098 -9.0098 -8.9771 -8.9771 -8.9460 -8.9460 -5.0736 -5.0736 -1.8508 -1.8508 5.6114 5.6114 5.6872 5.6872 6.4381 6.4381 7.0905 7.0905 9.6141 9.6141 10.9780 10.9780 14.7806 14.7806 k = 0.0349 0.0201 0.5424 ( 2208 PWs) bands (ev): -11.5668 -11.5668 -11.5243 -11.5243 -9.0096 -9.0096 -8.9773 -8.9773 -8.9460 -8.9460 -5.0707 -5.0707 -1.8450 -1.8450 5.5731 5.5731 5.6771 5.6771 6.4080 6.4080 7.1397 7.1397 9.6137 9.6137 10.9645 10.9645 14.7262 14.7262 k = 0.0465 0.0269 0.5424 ( 2208 PWs) bands (ev): -11.5667 -11.5667 -11.5244 -11.5244 -9.0094 -9.0094 -8.9777 -8.9777 -8.9460 -8.9460 -5.0667 -5.0667 -1.8368 -1.8368 5.5172 5.5172 5.6696 5.6696 6.3681 6.3681 7.2022 7.2022 9.6130 9.6130 10.9458 10.9458 14.6543 14.6543 k = 0.0581 0.0336 0.5424 ( 2216 PWs) bands (ev): -11.5666 -11.5666 -11.5244 -11.5244 -9.0092 -9.0092 -8.9781 -8.9781 -8.9460 -8.9460 -5.0615 -5.0615 -1.8264 -1.8264 5.4480 5.4480 5.6634 5.6634 6.3193 6.3193 7.2744 7.2744 9.6119 9.6119 10.9221 10.9221 14.5715 14.5715 k = 0.0698 0.0403 0.5424 ( 2208 PWs) bands (ev): -11.5665 -11.5665 -11.5245 -11.5245 -9.0089 -9.0089 -8.9786 -8.9786 -8.9460 -8.9460 -5.0553 -5.0553 -1.8136 -1.8136 5.3694 5.3694 5.6574 5.6574 6.2621 6.2621 7.3533 7.3533 9.6105 9.6105 10.8937 10.8937 14.4825 14.4825 k = 0.0814 0.0470 0.5424 ( 2216 PWs) bands (ev): -11.5664 -11.5664 -11.5246 -11.5246 -9.0086 -9.0086 -8.9792 -8.9792 -8.9459 -8.9459 -5.0479 -5.0479 -1.7986 -1.7986 5.2840 5.2840 5.6512 5.6512 6.1972 6.1972 7.4363 7.4363 9.6085 9.6085 10.8609 10.8609 14.3904 14.3904 k = 0.0930 0.0537 0.5424 ( 2220 PWs) bands (ev): -11.5663 -11.5663 -11.5247 -11.5247 -9.0082 -9.0082 -8.9799 -8.9799 -8.9459 -8.9459 -5.0396 -5.0396 -1.7812 -1.7812 5.1939 5.1939 5.6445 5.6445 6.1251 6.1251 7.5215 7.5215 9.6061 9.6061 10.8239 10.8239 14.2980 14.2980 k = 0.1047 0.0604 0.5424 ( 2220 PWs) bands (ev): -11.5661 -11.5661 -11.5248 -11.5248 -9.0078 -9.0078 -8.9806 -8.9806 -8.9459 -8.9459 -5.0302 -5.0302 -1.7617 -1.7617 5.1005 5.1005 5.6373 5.6373 6.0464 6.0464 7.6073 7.6073 9.6032 9.6032 10.7833 10.7833 14.2073 14.2073 k = 0.1163 0.0671 0.5424 ( 2220 PWs) bands (ev): -11.5659 -11.5659 -11.5249 -11.5249 -9.0074 -9.0074 -8.9814 -8.9814 -8.9458 -8.9458 -5.0198 -5.0198 -1.7399 -1.7399 5.0050 5.0050 5.6294 5.6294 5.9616 5.9616 7.6921 7.6921 9.6002 9.6002 10.7393 10.7393 14.1196 14.1196 k = 0.1279 0.0738 0.5424 ( 2216 PWs) bands (ev): -11.5657 -11.5657 -11.5251 -11.5251 -9.0070 -9.0070 -8.9823 -8.9823 -8.9457 -8.9457 -5.0085 -5.0085 -1.7160 -1.7160 4.9082 4.9082 5.6208 5.6208 5.8714 5.8714 7.7749 7.7749 9.5970 9.5970 10.6925 10.6925 14.0363 14.0363 k = 0.1395 0.0806 0.5424 ( 2220 PWs) bands (ev): -11.5655 -11.5655 -11.5252 -11.5252 -9.0065 -9.0065 -8.9832 -8.9832 -8.9456 -8.9456 -4.9964 -4.9964 -1.6900 -1.6900 4.8109 4.8109 5.6111 5.6111 5.7768 5.7768 7.8545 7.8545 9.5941 9.5941 10.6432 10.6432 13.9584 13.9584 k = 0.1512 0.0873 0.5424 ( 2224 PWs) bands (ev): -11.5653 -11.5653 -11.5254 -11.5254 -9.0060 -9.0060 -8.9842 -8.9842 -8.9455 -8.9455 -4.9835 -4.9835 -1.6618 -1.6618 4.7135 4.7135 5.5985 5.5985 5.6803 5.6803 7.9300 7.9300 9.5917 9.5917 10.5920 10.5920 13.8867 13.8867 k = 0.1628 0.0940 0.5424 ( 2222 PWs) bands (ev): -11.5651 -11.5651 -11.5255 -11.5255 -9.0055 -9.0055 -8.9852 -8.9852 -8.9453 -8.9453 -4.9698 -4.9698 -1.6316 -1.6316 4.6165 4.6165 5.5569 5.5569 5.6086 5.6086 8.0004 8.0004 9.5902 9.5902 10.5392 10.5392 13.8218 13.8218 k = 0.1744 0.1007 0.5424 ( 2222 PWs) bands (ev): -11.5649 -11.5649 -11.5257 -11.5257 -9.0051 -9.0051 -8.9863 -8.9863 -8.9452 -8.9452 -4.9554 -4.9554 -1.5994 -1.5994 4.5204 4.5204 5.4586 5.4586 5.5898 5.5898 8.0650 8.0650 9.5899 9.5899 10.4854 10.4854 13.7644 13.7644 k = 0.1860 0.1074 0.5424 ( 2222 PWs) bands (ev): -11.5646 -11.5646 -11.5259 -11.5259 -9.0047 -9.0047 -8.9873 -8.9873 -8.9450 -8.9450 -4.9403 -4.9403 -1.5653 -1.5653 4.4253 4.4253 5.3504 5.3504 5.5780 5.5780 8.1231 8.1231 9.5910 9.5910 10.4308 10.4308 13.7151 13.7151 k = 0.1977 0.1141 0.5424 ( 2218 PWs) bands (ev): -11.5644 -11.5644 -11.5261 -11.5261 -9.0043 -9.0043 -8.9883 -8.9883 -8.9447 -8.9447 -4.9248 -4.9248 -1.5293 -1.5293 4.3316 4.3316 5.2389 5.2389 5.5670 5.5670 8.1743 8.1743 9.5937 9.5937 10.3760 10.3760 13.6742 13.6742 k = 0.2093 0.1208 0.5424 ( 2210 PWs) bands (ev): -11.5641 -11.5641 -11.5262 -11.5262 -9.0040 -9.0040 -8.9892 -8.9892 -8.9445 -8.9445 -4.9087 -4.9087 -1.4916 -1.4916 4.2395 4.2395 5.1254 5.1254 5.5562 5.5562 8.2181 8.2181 9.5981 9.5981 10.3213 10.3213 13.6422 13.6422 k = 0.2209 0.1276 0.5424 ( 2212 PWs) bands (ev): -11.5638 -11.5638 -11.5264 -11.5264 -9.0038 -9.0038 -8.9901 -8.9901 -8.9442 -8.9442 -4.8923 -4.8923 -1.4522 -1.4522 4.1492 4.1492 5.0106 5.0106 5.5453 5.5453 8.2546 8.2546 9.6040 9.6040 10.2670 10.2670 13.6193 13.6193 k = 0.2326 0.1343 0.5424 ( 2208 PWs) bands (ev): -11.5636 -11.5636 -11.5266 -11.5266 -9.0037 -9.0037 -8.9909 -8.9909 -8.9439 -8.9439 -4.8755 -4.8755 -1.4112 -1.4112 4.0609 4.0609 4.8951 4.8951 5.5344 5.5344 8.2839 8.2839 9.6112 9.6112 10.2135 10.2135 13.6058 13.6058 k = 0.2442 0.1410 0.5424 ( 2214 PWs) bands (ev): -11.5633 -11.5633 -11.5268 -11.5268 -9.0038 -9.0038 -8.9916 -8.9916 -8.9436 -8.9436 -4.8585 -4.8585 -1.3687 -1.3687 3.9748 3.9748 4.7792 4.7792 5.5236 5.5236 8.3063 8.3063 9.6193 9.6193 10.1610 10.1610 13.6016 13.6016 k = 0.2558 0.1477 0.5424 ( 2214 PWs) bands (ev): -11.5631 -11.5631 -11.5270 -11.5270 -9.0041 -9.0041 -8.9920 -8.9920 -8.9433 -8.9433 -4.8414 -4.8414 -1.3249 -1.3249 3.8909 3.8909 4.6637 4.6637 5.5128 5.5128 8.3223 8.3223 9.6278 9.6278 10.1099 10.1099 13.6068 13.6068 k = 0.2674 0.1544 0.5424 ( 2214 PWs) bands (ev): -11.5628 -11.5628 -11.5272 -11.5272 -9.0045 -9.0045 -8.9924 -8.9924 -8.9429 -8.9429 -4.8242 -4.8242 -1.2799 -1.2799 3.8095 3.8095 4.5488 4.5488 5.5022 5.5022 8.3326 8.3326 9.6363 9.6363 10.0604 10.0604 13.6211 13.6211 k = 0.2791 0.1611 0.5424 ( 2210 PWs) bands (ev): -11.5625 -11.5625 -11.5274 -11.5274 -9.0051 -9.0051 -8.9925 -8.9925 -8.9426 -8.9426 -4.8070 -4.8070 -1.2340 -1.2340 3.7306 3.7306 4.4352 4.4352 5.4917 5.4917 8.3378 8.3378 9.6442 9.6442 10.0127 10.0127 13.6443 13.6443 k = 0.2907 0.1678 0.5424 ( 2214 PWs) bands (ev): -11.5623 -11.5623 -11.5276 -11.5276 -9.0058 -9.0058 -8.9925 -8.9925 -8.9422 -8.9422 -4.7900 -4.7900 -1.1871 -1.1871 3.6543 3.6543 4.3233 4.3233 5.4814 5.4814 8.3387 8.3387 9.6510 9.6510 9.9670 9.9670 13.6759 13.6759 k = 0.3023 0.1745 0.5424 ( 2214 PWs) bands (ev): -11.5620 -11.5620 -11.5278 -11.5278 -9.0066 -9.0066 -8.9925 -8.9925 -8.9418 -8.9418 -4.7731 -4.7731 -1.1397 -1.1397 3.5807 3.5807 4.2137 4.2137 5.4714 5.4714 8.3361 8.3361 9.6563 9.6563 9.9237 9.9237 13.7152 13.7152 k = 0.3140 0.1813 0.5424 ( 2210 PWs) bands (ev): -11.5618 -11.5618 -11.5280 -11.5280 -9.0075 -9.0075 -8.9923 -8.9923 -8.9414 -8.9414 -4.7566 -4.7566 -1.0918 -1.0918 3.5098 3.5098 4.1068 4.1068 5.4617 5.4617 8.3306 8.3306 9.6599 9.6599 9.8829 9.8829 13.7616 13.7616 k = 0.3256 0.1880 0.5424 ( 2214 PWs) bands (ev): -11.5615 -11.5615 -11.5282 -11.5282 -9.0085 -9.0085 -8.9921 -8.9921 -8.9410 -8.9410 -4.7405 -4.7405 -1.0438 -1.0438 3.4419 3.4419 4.0031 4.0031 5.4523 5.4523 8.3228 8.3228 9.6612 9.6612 9.8450 9.8450 13.8142 13.8142 k = 0.3372 0.1947 0.5424 ( 2212 PWs) bands (ev): -11.5613 -11.5613 -11.5284 -11.5284 -9.0094 -9.0094 -8.9918 -8.9918 -8.9406 -8.9406 -4.7250 -4.7250 -0.9960 -0.9960 3.3767 3.3767 3.9033 3.9033 5.4434 5.4434 8.3133 8.3133 9.6601 9.6601 9.8105 9.8105 13.8721 13.8721 k = 0.3488 0.2014 0.5424 ( 2212 PWs) bands (ev): -11.5611 -11.5611 -11.5285 -11.5285 -9.0103 -9.0103 -8.9916 -8.9916 -8.9402 -8.9402 -4.7100 -4.7100 -0.9486 -0.9486 3.3144 3.3144 3.8079 3.8079 5.4349 5.4349 8.3027 8.3027 9.6560 9.6560 9.7799 9.7799 13.9342 13.9342 k = 0.3605 0.2081 0.5424 ( 2212 PWs) bands (ev): -11.5609 -11.5609 -11.5287 -11.5287 -9.0112 -9.0112 -8.9913 -8.9913 -8.9398 -8.9398 -4.6957 -4.6957 -0.9020 -0.9020 3.2551 3.2551 3.7175 3.7175 5.4268 5.4268 8.2914 8.2914 9.6484 9.6484 9.7539 9.7539 13.9994 13.9994 k = 0.3721 0.2148 0.5424 ( 2208 PWs) bands (ev): -11.5607 -11.5607 -11.5289 -11.5289 -9.0121 -9.0121 -8.9911 -8.9911 -8.9394 -8.9394 -4.6821 -4.6821 -0.8567 -0.8567 3.1986 3.1986 3.6328 3.6328 5.4193 5.4193 8.2798 8.2798 9.6372 9.6372 9.7331 9.7331 14.0664 14.0664 k = 0.3837 0.2215 0.5424 ( 2208 PWs) bands (ev): -11.5605 -11.5605 -11.5290 -11.5290 -9.0129 -9.0129 -8.9908 -8.9908 -8.9390 -8.9390 -4.6695 -4.6695 -0.8129 -0.8129 3.1451 3.1451 3.5543 3.5543 5.4123 5.4123 8.2683 8.2683 9.6226 9.6226 9.7173 9.7173 14.1341 14.1341 k = 0.3953 0.2283 0.5424 ( 2216 PWs) bands (ev): -11.5603 -11.5603 -11.5291 -11.5291 -9.0137 -9.0137 -8.9906 -8.9906 -8.9387 -8.9387 -4.6577 -4.6577 -0.7712 -0.7712 3.0946 3.0946 3.4826 3.4826 5.4059 5.4059 8.2570 8.2570 9.6061 9.6061 9.7054 9.7054 14.2010 14.2010 k = 0.4070 0.2350 0.5424 ( 2214 PWs) bands (ev): -11.5602 -11.5602 -11.5292 -11.5292 -9.0144 -9.0144 -8.9904 -8.9904 -8.9384 -8.9384 -4.6470 -4.6470 -0.7320 -0.7320 3.0474 3.0474 3.4181 3.4181 5.4001 5.4001 8.2464 8.2464 9.5890 9.5890 9.6963 9.6963 14.2660 14.2660 k = 0.4186 0.2417 0.5424 ( 2212 PWs) bands (ev): -11.5601 -11.5601 -11.5293 -11.5293 -9.0150 -9.0150 -8.9902 -8.9902 -8.9381 -8.9381 -4.6374 -4.6374 -0.6959 -0.6959 3.0038 3.0038 3.3611 3.3611 5.3949 5.3949 8.2365 8.2365 9.5726 9.5726 9.6889 9.6889 14.3275 14.3275 k = 0.4302 0.2484 0.5424 ( 2212 PWs) bands (ev): -11.5599 -11.5599 -11.5294 -11.5294 -9.0156 -9.0156 -8.9900 -8.9900 -8.9378 -8.9378 -4.6289 -4.6289 -0.6632 -0.6632 2.9642 2.9642 3.3120 3.3120 5.3904 5.3904 8.2276 8.2276 9.5576 9.5576 9.6828 9.6828 14.3843 14.3843 k = 0.4419 0.2551 0.5424 ( 2204 PWs) bands (ev): -11.5598 -11.5598 -11.5295 -11.5295 -9.0161 -9.0161 -8.9898 -8.9898 -8.9376 -8.9376 -4.6216 -4.6216 -0.6346 -0.6346 2.9291 2.9291 3.2707 3.2707 5.3865 5.3865 8.2199 8.2199 9.5445 9.5445 9.6778 9.6778 14.4350 14.4350 k = 0.4535 0.2618 0.5424 ( 2208 PWs) bands (ev): -11.5597 -11.5597 -11.5296 -11.5296 -9.0165 -9.0165 -8.9897 -8.9897 -8.9374 -8.9374 -4.6156 -4.6156 -0.6104 -0.6104 2.8992 2.8992 3.2372 3.2372 5.3833 5.3833 8.2134 8.2134 9.5335 9.5335 9.6736 9.6736 14.4785 14.4785 k = 0.4651 0.2685 0.5424 ( 2216 PWs) bands (ev): -11.5597 -11.5597 -11.5296 -11.5296 -9.0168 -9.0168 -8.9896 -8.9896 -8.9373 -8.9373 -4.6108 -4.6108 -0.5911 -0.5911 2.8752 2.8752 3.2114 3.2114 5.3808 5.3808 8.2082 8.2082 9.5248 9.5248 9.6704 9.6704 14.5135 14.5135 k = 0.4767 0.2752 0.5424 ( 2216 PWs) bands (ev): -11.5596 -11.5596 -11.5297 -11.5297 -9.0170 -9.0170 -8.9896 -8.9896 -8.9372 -8.9372 -4.6074 -4.6074 -0.5770 -0.5770 2.8575 2.8575 3.1931 3.1931 5.3790 5.3790 8.2045 8.2045 9.5186 9.5186 9.6680 9.6680 14.5393 14.5393 k = 0.4884 0.2820 0.5424 ( 2216 PWs) bands (ev): -11.5596 -11.5596 -11.5297 -11.5297 -9.0172 -9.0172 -8.9895 -8.9895 -8.9371 -8.9371 -4.6054 -4.6054 -0.5685 -0.5685 2.8467 2.8467 3.1822 3.1822 5.3780 5.3780 8.2022 8.2022 9.5148 9.5148 9.6666 9.6666 14.5551 14.5551 k = 0.5000 0.2887 0.5424 ( 2220 PWs) bands (ev): -11.5596 -11.5596 -11.5297 -11.5297 -9.0172 -9.0172 -8.9895 -8.9895 -8.9371 -8.9371 -4.6047 -4.6047 -0.5656 -0.5656 2.8431 2.8431 3.1786 3.1786 5.3776 5.3776 8.2015 8.2015 9.5136 9.5136 9.6661 9.6661 14.5604 14.5604 k = 0.5000 0.2887 0.5424 ( 2220 PWs) bands (ev): -11.5596 -11.5596 -11.5297 -11.5297 -9.0172 -9.0172 -8.9895 -8.9895 -8.9371 -8.9371 -4.6047 -4.6047 -0.5656 -0.5656 2.8431 2.8431 3.1786 3.1786 5.3776 5.3776 8.2015 8.2015 9.5136 9.5136 9.6661 9.6661 14.5604 14.5604 k = 0.4933 0.3002 0.5424 ( 2216 PWs) bands (ev): -11.5596 -11.5596 -11.5301 -11.5293 -9.0183 -9.0160 -8.9898 -8.9892 -8.9376 -8.9366 -4.6053 -4.6037 -0.5650 -0.5648 2.8370 2.8498 3.1781 3.1796 5.3738 5.3744 8.0909 8.3027 9.3685 9.6234 9.6822 9.7079 14.5571 14.5598 k = 0.4867 0.3118 0.5424 ( 2212 PWs) bands (ev): -11.5596 -11.5595 -11.5305 -11.5290 -9.0195 -9.0149 -8.9901 -8.9888 -8.9382 -8.9362 -4.6055 -4.6022 -0.5630 -0.5627 2.8314 2.8571 3.1781 3.1811 5.3630 5.3643 7.9741 8.3893 9.2356 9.6164 9.7653 9.8347 14.5502 14.5554 k = 0.4800 0.3233 0.5424 ( 2220 PWs) bands (ev): -11.5596 -11.5595 -11.5308 -11.5286 -9.0206 -9.0137 -8.9904 -8.9884 -8.9389 -8.9358 -4.6053 -4.6004 -0.5597 -0.5592 2.8262 2.8650 3.1787 3.1830 5.3456 5.3475 7.8530 8.4518 9.1256 9.6160 9.8365 9.9977 14.5396 14.5475 k = 0.4733 0.3349 0.5424 ( 2216 PWs) bands (ev): -11.5596 -11.5594 -11.5312 -11.5283 -9.0216 -9.0125 -8.9906 -8.9880 -8.9396 -8.9355 -4.6047 -4.5981 -0.5550 -0.5544 2.8214 2.8735 3.1799 3.1852 5.3218 5.3245 7.7293 8.4739 9.0556 9.6275 9.9201 10.1635 14.5259 14.5362 k = 0.4667 0.3464 0.5424 ( 2216 PWs) bands (ev): -11.5596 -11.5594 -11.5316 -11.5279 -9.0227 -9.0112 -8.9908 -8.9876 -8.9404 -8.9352 -4.6037 -4.5955 -0.5490 -0.5483 2.8169 2.8827 3.1816 3.1876 5.2924 5.2959 7.6045 8.4421 9.0399 9.6503 10.0145 10.3308 14.5093 14.5220 k = 0.4600 0.3580 0.5424 ( 2220 PWs) bands (ev): -11.5596 -11.5593 -11.5320 -11.5276 -9.0237 -9.0100 -8.9910 -8.9871 -8.9412 -8.9350 -4.6023 -4.5926 -0.5418 -0.5409 2.8126 2.8924 3.1838 3.1902 5.2580 5.2624 7.4796 8.3648 9.0710 9.6832 10.1176 10.4984 14.4903 14.5053 k = 0.4533 0.3695 0.5424 ( 2206 PWs) bands (ev): -11.5596 -11.5593 -11.5323 -11.5273 -9.0246 -9.0088 -8.9912 -8.9867 -8.9421 -8.9348 -4.6005 -4.5893 -0.5334 -0.5324 2.8084 2.9027 3.1865 3.1927 5.2194 5.2248 7.3559 8.2624 9.1291 9.7247 10.2274 10.6654 14.4695 14.4867 k = 0.4467 0.3811 0.5424 ( 2204 PWs) bands (ev): -11.5595 -11.5592 -11.5327 -11.5270 -9.0255 -9.0076 -8.9914 -8.9862 -8.9430 -8.9346 -4.5985 -4.5858 -0.5238 -0.5228 2.8042 2.9135 3.1896 3.1951 5.1774 5.1838 7.2342 8.1498 9.2002 9.7736 10.3419 10.8310 14.4476 14.4667 k = 0.4400 0.3926 0.5424 ( 2200 PWs) bands (ev): -11.5595 -11.5591 -11.5330 -11.5267 -9.0264 -9.0064 -8.9915 -8.9857 -8.9439 -8.9345 -4.5961 -4.5820 -0.5133 -0.5121 2.7998 2.9248 3.1931 3.1971 5.1327 5.1403 7.1154 8.0347 9.2770 9.8284 10.4591 10.9941 14.4252 14.4461 k = 0.4333 0.4041 0.5424 ( 2200 PWs) bands (ev): -11.5594 -11.5590 -11.5333 -11.5264 -9.0273 -9.0052 -8.9916 -8.9852 -8.9449 -8.9344 -4.5935 -4.5780 -0.5018 -0.5006 2.7952 2.9364 3.1968 3.1987 5.0864 5.0950 7.0002 7.9211 9.3560 9.8877 10.5772 11.1538 14.4031 14.4253 k = 0.4267 0.4157 0.5424 ( 2212 PWs) bands (ev): -11.5594 -11.5589 -11.5337 -11.5262 -9.0281 -9.0040 -8.9917 -8.9848 -8.9459 -8.9343 -4.5906 -4.5739 -0.4895 -0.4883 2.7903 2.9483 3.1995 3.2008 5.0391 5.0488 6.8895 7.8111 9.4350 9.9501 10.6945 11.3091 14.3818 14.4052 k = 0.4200 0.4272 0.5424 ( 2212 PWs) bands (ev): -11.5593 -11.5589 -11.5340 -11.5259 -9.0289 -9.0029 -8.9918 -8.9843 -8.9469 -8.9343 -4.5876 -4.5696 -0.4765 -0.4753 2.7850 2.9603 3.1995 3.2048 4.9917 5.0025 6.7838 7.7060 9.5127 10.0142 10.8093 11.4589 14.3621 14.3863 k = 0.4133 0.4388 0.5424 ( 2212 PWs) bands (ev): -11.5593 -11.5588 -11.5343 -11.5257 -9.0296 -9.0017 -8.9919 -8.9838 -8.9480 -8.9342 -4.5844 -4.5653 -0.4631 -0.4619 2.7792 2.9725 3.1984 3.2089 4.9450 4.9567 6.6839 7.6069 9.5880 10.0787 10.9203 11.6021 14.3447 14.3693 k = 0.4067 0.4503 0.5424 ( 2212 PWs) bands (ev): -11.5592 -11.5587 -11.5345 -11.5255 -9.0303 -9.0007 -8.9920 -8.9834 -8.9490 -8.9342 -4.5812 -4.5610 -0.4492 -0.4481 2.7729 2.9846 3.1962 3.2128 4.8996 4.9122 6.5902 7.5143 9.6601 10.1424 11.0261 11.7375 14.3301 14.3546 k = 0.4000 0.4619 0.5424 ( 2208 PWs) bands (ev): -11.5592 -11.5586 -11.5348 -11.5253 -9.0309 -8.9996 -8.9920 -8.9830 -8.9499 -8.9342 -4.5779 -4.5568 -0.4352 -0.4342 2.7661 2.9966 3.1926 3.2165 4.8562 4.8696 6.5034 7.4288 9.7280 10.2041 11.1254 11.8639 14.3187 14.3428 k = 0.3933 0.4734 0.5424 ( 2202 PWs) bands (ev): -11.5591 -11.5585 -11.5350 -11.5252 -9.0315 -8.9986 -8.9921 -8.9827 -8.9509 -8.9341 -4.5747 -4.5527 -0.4213 -0.4203 2.7589 3.0083 3.1876 3.2198 4.8154 4.8294 6.4240 7.3509 9.7910 10.2626 11.2173 11.9803 14.3109 14.3343 k = 0.3867 0.4850 0.5424 ( 2206 PWs) bands (ev): -11.5591 -11.5585 -11.5352 -11.5250 -9.0320 -8.9977 -8.9921 -8.9824 -8.9518 -8.9341 -4.5716 -4.5487 -0.4076 -0.4068 2.7512 3.0196 3.1812 3.2227 4.7778 4.7923 6.3522 7.2807 9.8486 10.3170 11.3007 12.0856 14.3067 14.3291 k = 0.3800 0.4965 0.5424 ( 2198 PWs) bands (ev): -11.5590 -11.5584 -11.5354 -11.5249 -9.0325 -8.9968 -8.9921 -8.9821 -8.9526 -8.9341 -4.5686 -4.5450 -0.3944 -0.3938 2.7433 3.0306 3.1733 3.2250 4.7438 4.7587 6.2885 7.2186 9.9000 10.3664 11.3749 12.1789 14.3062 14.3273 k = 0.3733 0.5081 0.5424 ( 2198 PWs) bands (ev): -11.5590 -11.5583 -11.5356 -11.5248 -9.0329 -8.9960 -8.9921 -8.9819 -8.9533 -8.9341 -4.5658 -4.5416 -0.3821 -0.3815 2.7354 3.0411 3.1642 3.2268 4.7138 4.7290 6.2333 7.1648 9.9450 10.4100 11.4393 12.2596 14.3090 14.3287 k = 0.3667 0.5196 0.5424 ( 2198 PWs) bands (ev): -11.5589 -11.5583 -11.5357 -11.5247 -9.0333 -8.9953 -8.9921 -8.9817 -8.9539 -8.9341 -4.5632 -4.5385 -0.3708 -0.3704 2.7277 3.0510 3.1540 3.2279 4.6881 4.7035 6.1865 7.1194 9.9831 10.4473 11.4934 12.3273 14.3145 14.3328 k = 0.3600 0.5312 0.5424 ( 2202 PWs) bands (ev): -11.5589 -11.5582 -11.5358 -11.5246 -9.0336 -8.9947 -8.9921 -8.9817 -8.9544 -8.9341 -4.5610 -4.5359 -0.3609 -0.3606 2.7205 3.0606 3.1430 3.2285 4.6670 4.6825 6.1484 7.0823 10.0142 10.4779 11.5372 12.3817 14.3218 14.3387 k = 0.3533 0.5427 0.5424 ( 2198 PWs) bands (ev): -11.5589 -11.5582 -11.5359 -11.5246 -9.0338 -8.9942 -8.9921 -8.9816 -8.9548 -8.9341 -4.5592 -4.5337 -0.3526 -0.3524 2.7142 3.0697 3.1315 3.2286 4.6506 4.6661 6.1191 7.0537 10.0381 10.5016 11.5706 12.4230 14.3299 14.3456 k = 0.3467 0.5543 0.5424 ( 2194 PWs) bands (ev): -11.5588 -11.5582 -11.5360 -11.5245 -9.0340 -8.9939 -8.9921 -8.9816 -8.9551 -8.9341 -4.5578 -4.5321 -0.3464 -0.3463 2.7092 3.0786 3.1201 3.2284 4.6390 4.6545 6.0983 7.0334 10.0550 10.5183 11.5939 12.4516 14.3373 14.3522 k = 0.3400 0.5658 0.5424 ( 2196 PWs) bands (ev): -11.5588 -11.5582 -11.5360 -11.5245 -9.0341 -8.9937 -8.9922 -8.9816 -8.9552 -8.9340 -4.5570 -4.5311 -0.3424 -0.3424 2.7059 3.0871 3.1095 3.2281 4.6320 4.6475 6.0860 7.0213 10.0649 10.5281 11.6074 12.4682 14.3428 14.3572 k = 0.3333 0.5774 0.5424 ( 2196 PWs) bands (ev): -11.5588 -11.5581 -11.5361 -11.5245 -9.0341 -8.9936 -8.9922 -8.9816 -8.9553 -8.9340 -4.5567 -4.5308 -0.3410 -0.3410 2.7047 3.0926 3.1031 3.2279 4.6298 4.6453 6.0820 7.0174 10.0682 10.5313 11.6118 12.4735 14.3449 14.3591 k = 0.3333 0.5774 0.5424 ( 2196 PWs) bands (ev): -11.5588 -11.5581 -11.5361 -11.5245 -9.0341 -8.9936 -8.9922 -8.9816 -8.9553 -8.9340 -4.5567 -4.5308 -0.3410 -0.3410 2.7047 3.0926 3.1031 3.2279 4.6298 4.6453 6.0820 7.0174 10.0682 10.5313 11.6118 12.4735 14.3449 14.3591 k = 0.3267 0.5658 0.5424 ( 2196 PWs) bands (ev): -11.5588 -11.5582 -11.5360 -11.5245 -9.0341 -8.9937 -8.9922 -8.9816 -8.9552 -8.9340 -4.5570 -4.5311 -0.3425 -0.3424 2.7060 3.0875 3.1094 3.2282 4.6320 4.6475 6.0859 7.0213 10.0650 10.5283 11.6076 12.4685 14.3424 14.3568 k = 0.3200 0.5543 0.5424 ( 2192 PWs) bands (ev): -11.5588 -11.5582 -11.5360 -11.5245 -9.0340 -8.9939 -8.9922 -8.9816 -8.9551 -8.9341 -4.5580 -4.5322 -0.3470 -0.3470 2.7103 3.0809 3.1201 3.2293 4.6385 4.6540 6.0975 7.0328 10.0559 10.5193 11.5957 12.4542 14.3343 14.3492 k = 0.3133 0.5427 0.5424 ( 2192 PWs) bands (ev): -11.5589 -11.5582 -11.5359 -11.5245 -9.0338 -8.9942 -8.9922 -8.9815 -8.9549 -8.9341 -4.5597 -4.5342 -0.3549 -0.3547 2.7180 3.0760 3.1329 3.2317 4.6491 4.6646 6.1164 7.0519 10.0412 10.5050 11.5767 12.4316 14.3200 14.3356 k = 0.3067 0.5312 0.5424 ( 2196 PWs) bands (ev): -11.5589 -11.5582 -11.5358 -11.5246 -9.0335 -8.9946 -8.9922 -8.9815 -8.9546 -8.9341 -4.5621 -4.5369 -0.3663 -0.3659 2.7294 3.0735 3.1479 3.2356 4.6634 4.6789 6.1421 7.0780 10.0214 10.4858 11.5515 12.4017 14.2991 14.3158 k = 0.3000 0.5196 0.5424 ( 2204 PWs) bands (ev): -11.5590 -11.5583 -11.5357 -11.5246 -9.0332 -8.9951 -8.9922 -8.9814 -8.9543 -8.9342 -4.5654 -4.5406 -0.3812 -0.3807 2.7447 3.0736 3.1658 3.2417 4.6812 4.6967 6.1744 7.1111 9.9969 10.4622 11.5207 12.3655 14.2718 14.2897 k = 0.2933 0.5081 0.5424 ( 2204 PWs) bands (ev): -11.5590 -11.5584 -11.5356 -11.5247 -9.0327 -8.9957 -8.9922 -8.9814 -8.9539 -8.9342 -4.5694 -4.5451 -0.3997 -0.3990 2.7641 3.0765 3.1870 3.2502 4.7023 4.7176 6.2127 7.1507 9.9682 10.4348 11.4851 12.3238 14.2385 14.2576 k = 0.2867 0.4965 0.5424 ( 2204 PWs) bands (ev): -11.5591 -11.5585 -11.5354 -11.5248 -9.0322 -8.9963 -8.9923 -8.9814 -8.9535 -8.9343 -4.5743 -4.5505 -0.4219 -0.4209 2.7877 3.0824 3.2121 3.2618 4.7261 4.7413 6.2568 7.1967 9.9356 10.4039 11.4453 12.2776 14.1999 14.2202 k = 0.2800 0.4850 0.5424 ( 2200 PWs) bands (ev): -11.5592 -11.5586 -11.5352 -11.5248 -9.0316 -8.9969 -8.9923 -8.9814 -8.9531 -8.9344 -4.5801 -4.5569 -0.4475 -0.4463 2.8154 3.0913 3.2416 3.2768 4.7526 4.7675 6.3061 7.2487 9.8996 10.3700 11.4019 12.2276 14.1567 14.1782 k = 0.2733 0.4734 0.5424 ( 2202 PWs) bands (ev): -11.5593 -11.5587 -11.5350 -11.5249 -9.0309 -8.9975 -8.9924 -8.9815 -8.9527 -8.9346 -4.5867 -4.5642 -0.4766 -0.4751 2.8472 3.1031 3.2758 3.2958 4.7812 4.7959 6.3604 7.3065 9.8604 10.3336 11.3554 12.1744 14.1099 14.1324 k = 0.2667 0.4619 0.5424 ( 2206 PWs) bands (ev): -11.5594 -11.5588 -11.5348 -11.5250 -9.0302 -8.9981 -8.9924 -8.9815 -8.9523 -8.9347 -4.5943 -4.5725 -0.5088 -0.5071 2.8828 3.1180 3.3150 3.3192 4.8118 4.8262 6.4192 7.3697 9.8186 10.2949 11.3064 12.1188 14.0602 14.0837 k = 0.2600 0.4503 0.5424 ( 2210 PWs) bands (ev): -11.5595 -11.5590 -11.5345 -11.5251 -9.0293 -8.9987 -8.9925 -8.9817 -8.9519 -8.9349 -4.6027 -4.5817 -0.5441 -0.5422 2.9219 3.1361 3.3474 3.3594 4.8440 4.8581 6.4822 7.4382 9.7743 10.2543 11.2553 12.0613 14.0087 14.0330 k = 0.2533 0.4388 0.5424 ( 2210 PWs) bands (ev): -11.5597 -11.5591 -11.5342 -11.5251 -9.0284 -8.9992 -8.9926 -8.9818 -8.9515 -8.9351 -4.6119 -4.5917 -0.5821 -0.5800 2.9642 3.1573 3.3811 3.4091 4.8776 4.8912 6.5491 7.5116 9.7278 10.2121 11.2024 12.0024 13.9561 13.9810 k = 0.2467 0.4272 0.5424 ( 2210 PWs) bands (ev): -11.5598 -11.5593 -11.5339 -11.5252 -9.0274 -8.9997 -8.9927 -8.9820 -8.9511 -8.9353 -4.6221 -4.6027 -0.6225 -0.6203 3.0092 3.1817 3.4205 3.4641 4.9122 4.9254 6.6194 7.5896 9.6793 10.1684 11.1481 11.9425 13.9033 13.9286 k = 0.2400 0.4157 0.5424 ( 2206 PWs) bands (ev): -11.5600 -11.5595 -11.5336 -11.5253 -9.0263 -9.0001 -8.9929 -8.9823 -8.9507 -8.9356 -4.6330 -4.6146 -0.6651 -0.6628 3.0566 3.2093 3.4660 3.5243 4.9477 4.9604 6.6928 7.6721 9.6291 10.1236 11.0927 11.8822 13.8509 13.8766 k = 0.2333 0.4041 0.5424 ( 2206 PWs) bands (ev): -11.5601 -11.5597 -11.5333 -11.5254 -9.0251 -9.0005 -8.9930 -8.9826 -8.9503 -8.9359 -4.6448 -4.6272 -0.7095 -0.7072 3.1061 3.2403 3.5178 3.5896 4.9837 4.9959 6.7690 7.7587 9.5774 10.0776 11.0364 11.8217 13.7996 13.8255 k = 0.2267 0.3926 0.5424 ( 2206 PWs) bands (ev): -11.5603 -11.5599 -11.5329 -11.5254 -9.0239 -9.0008 -8.9932 -8.9829 -8.9500 -8.9362 -4.6573 -4.6407 -0.7555 -0.7531 3.1573 3.2747 3.5761 3.6597 5.0200 5.0317 6.8477 7.8492 9.5243 10.0308 10.9794 11.7613 13.7502 13.7761 k = 0.2200 0.3811 0.5424 ( 2202 PWs) bands (ev): -11.5605 -11.5601 -11.5326 -11.5255 -9.0226 -9.0010 -8.9933 -8.9833 -8.9496 -8.9366 -4.6705 -4.6548 -0.8027 -0.8004 3.2103 3.3126 3.6408 3.7345 5.0565 5.0675 6.9284 7.9433 9.4699 9.9831 10.9220 11.7015 13.7031 13.7290 k = 0.2133 0.3695 0.5424 ( 2202 PWs) bands (ev): -11.5607 -11.5603 -11.5322 -11.5255 -9.0212 -9.0012 -8.9935 -8.9837 -8.9493 -8.9369 -4.6844 -4.6697 -0.8509 -0.8486 3.2649 3.3538 3.7117 3.8136 5.0928 5.1033 7.0108 8.0406 9.4144 9.9347 10.8641 11.6425 13.6590 13.6847 k = 0.2067 0.3580 0.5424 ( 2198 PWs) bands (ev): -11.5609 -11.5605 -11.5318 -11.5256 -9.0198 -9.0013 -8.9937 -8.9841 -8.9490 -8.9373 -4.6989 -4.6851 -0.8998 -0.8975 3.3214 3.3986 3.7883 3.8969 5.1289 5.1388 7.0944 8.1409 9.3580 9.8857 10.8060 11.5844 13.6183 13.6438 k = 0.2000 0.3464 0.5424 ( 2194 PWs) bands (ev): -11.5612 -11.5608 -11.5315 -11.5256 -9.0183 -9.0014 -8.9939 -8.9846 -8.9487 -8.9377 -4.7139 -4.7011 -0.9490 -0.9469 3.3797 3.4469 3.8704 3.9840 5.1644 5.1737 7.1789 8.2435 9.3008 9.8362 10.7478 11.5277 13.5816 13.6067 k = 0.1933 0.3349 0.5424 ( 2198 PWs) bands (ev): -11.5614 -11.5610 -11.5311 -11.5257 -9.0168 -9.0014 -8.9941 -8.9850 -8.9485 -8.9381 -4.7295 -4.7176 -0.9985 -0.9964 3.4401 3.4986 3.9575 4.0746 5.1993 5.2081 7.2637 8.3480 9.2434 9.7863 10.6895 11.4725 13.5494 13.5740 k = 0.1867 0.3233 0.5424 ( 2198 PWs) bands (ev): -11.5616 -11.5613 -11.5307 -11.5257 -9.0153 -9.0014 -8.9943 -8.9854 -8.9482 -8.9386 -4.7455 -4.7345 -1.0478 -1.0459 3.5028 3.5537 4.0491 4.1684 5.2335 5.2416 7.3482 8.4533 9.1865 9.7361 10.6313 11.4189 13.5220 13.5462 k = 0.1800 0.3118 0.5424 ( 2202 PWs) bands (ev): -11.5619 -11.5616 -11.5303 -11.5257 -9.0138 -9.0014 -8.9945 -8.9858 -8.9480 -8.9390 -4.7618 -4.7517 -1.0969 -1.0951 3.5678 3.6123 4.1448 4.2651 5.2667 5.2742 7.4318 8.5573 9.1316 9.6860 10.5733 11.3672 13.5000 13.5235 k = 0.1733 0.3002 0.5424 ( 2194 PWs) bands (ev): -11.5621 -11.5618 -11.5299 -11.5257 -9.0124 -9.0014 -8.9947 -8.9862 -8.9478 -8.9395 -4.7784 -4.7692 -1.1454 -1.1438 3.6353 3.6742 4.2440 4.3644 5.2988 5.3057 7.5138 8.6556 9.0831 9.6362 10.5154 11.3176 13.4836 13.5065 k = 0.1667 0.2887 0.5424 ( 2196 PWs) bands (ev): -11.5624 -11.5621 -11.5295 -11.5257 -9.0109 -9.0014 -8.9948 -8.9865 -8.9476 -8.9400 -4.7952 -4.7869 -1.1933 -1.1918 3.7053 3.7394 4.3464 4.4658 5.3298 5.3361 7.5932 8.7359 9.0529 9.5872 10.4580 11.2703 13.4732 13.4954 k = 0.1600 0.2771 0.5424 ( 2200 PWs) bands (ev): -11.5626 -11.5624 -11.5291 -11.5257 -9.0096 -9.0014 -8.9948 -8.9867 -8.9474 -8.9404 -4.8122 -4.8046 -1.2403 -1.2389 3.7779 3.8078 4.4514 4.5692 5.3595 5.3653 7.6689 8.7720 9.0665 9.5397 10.4011 11.2253 13.4691 13.4906 k = 0.1533 0.2656 0.5424 ( 2204 PWs) bands (ev): -11.5629 -11.5627 -11.5288 -11.5256 -9.0084 -9.0015 -8.9947 -8.9868 -8.9473 -8.9409 -4.8292 -4.8224 -1.2863 -1.2850 3.8531 3.8793 4.5588 4.6740 5.3880 5.3932 7.7398 8.7534 9.1341 9.4944 10.3450 11.1828 13.4715 13.4923 k = 0.1467 0.2540 0.5424 ( 2212 PWs) bands (ev): -11.5632 -11.5630 -11.5284 -11.5256 -9.0074 -9.0016 -8.9944 -8.9868 -8.9472 -8.9414 -4.8462 -4.8401 -1.3311 -1.3300 3.9308 3.9537 4.6680 4.7800 5.4150 5.4196 7.8043 8.7040 9.2312 9.4524 10.2900 11.1431 13.4807 13.5007 k = 0.1400 0.2425 0.5424 ( 2212 PWs) bands (ev): -11.5634 -11.5632 -11.5280 -11.5256 -9.0065 -9.0019 -8.9939 -8.9868 -8.9470 -8.9418 -4.8630 -4.8577 -1.3746 -1.3737 4.0110 4.0311 4.7785 4.8866 5.4407 5.4447 7.8607 8.6412 9.3398 9.4150 10.2365 11.1061 13.4968 13.5160 k = 0.1333 0.2309 0.5424 ( 2218 PWs) bands (ev): -11.5637 -11.5635 -11.5277 -11.5255 -9.0059 -9.0022 -8.9933 -8.9865 -8.9469 -8.9423 -4.8797 -4.8750 -1.4168 -1.4159 4.0936 4.1112 4.8901 4.9936 5.4650 5.4684 7.9072 8.5714 9.3835 9.4524 10.1852 11.0721 13.5200 13.5382 k = 0.1267 0.2194 0.5424 ( 2206 PWs) bands (ev): -11.5639 -11.5638 -11.5274 -11.5255 -9.0056 -9.0025 -8.9924 -8.9862 -8.9468 -8.9427 -4.8962 -4.8920 -1.4574 -1.4567 4.1786 4.1939 5.0021 5.1004 5.4880 5.4906 7.9419 8.4971 9.3595 9.5651 10.1372 11.0412 13.5502 13.5675 k = 0.1200 0.2078 0.5424 ( 2206 PWs) bands (ev): -11.5642 -11.5641 -11.5270 -11.5254 -9.0054 -9.0030 -8.9914 -8.9858 -8.9467 -8.9431 -4.9123 -4.9087 -1.4964 -1.4958 4.2657 4.2790 5.1142 5.2065 5.5097 5.5114 7.9632 8.4193 9.3442 9.6741 10.0951 11.0134 13.5875 13.6037 k = 0.1133 0.1963 0.5424 ( 2214 PWs) bands (ev): -11.5644 -11.5643 -11.5267 -11.5253 -9.0055 -9.0035 -8.9902 -8.9853 -8.9466 -8.9435 -4.9280 -4.9249 -1.5337 -1.5332 4.3548 4.3663 5.2258 5.3111 5.5305 5.5307 7.9698 8.3386 9.3385 9.7716 10.0658 10.9888 13.6317 13.6469 k = 0.1067 0.1848 0.5424 ( 2214 PWs) bands (ev): -11.5647 -11.5646 -11.5264 -11.5253 -9.0056 -9.0040 -8.9890 -8.9847 -8.9466 -8.9439 -4.9432 -4.9406 -1.5693 -1.5688 4.4457 4.4556 5.3363 5.4128 5.5488 5.5513 7.9613 8.2553 9.3423 9.8381 10.0682 10.9675 13.6828 13.6970 k = 0.1000 0.1732 0.5424 ( 2210 PWs) bands (ev): -11.5649 -11.5648 -11.5262 -11.5252 -9.0058 -9.0045 -8.9878 -8.9841 -8.9465 -8.9442 -4.9579 -4.9557 -1.6029 -1.6026 4.5382 4.5467 5.4450 5.5061 5.5657 5.5773 7.9382 8.1697 9.3549 9.8530 10.1224 10.9496 13.7406 13.7536 k = 0.0933 0.1617 0.5424 ( 2214 PWs) bands (ev): -11.5651 -11.5651 -11.5259 -11.5251 -9.0061 -9.0051 -8.9865 -8.9834 -8.9464 -8.9445 -4.9719 -4.9702 -1.6347 -1.6344 4.6320 4.6393 5.5486 5.5620 5.5843 5.6368 7.9016 8.0819 9.3749 9.8347 10.2093 10.9352 13.8049 13.8167 k = 0.0867 0.1501 0.5424 ( 2214 PWs) bands (ev): -11.5654 -11.5653 -11.5257 -11.5250 -9.0065 -9.0056 -8.9853 -8.9828 -8.9464 -8.9448 -4.9853 -4.9839 -1.6645 -1.6643 4.7269 4.7330 5.5842 5.5911 5.6600 5.7258 7.8532 7.9924 9.4003 9.8058 10.3056 10.9242 13.8752 13.8858 k = 0.0800 0.1386 0.5424 ( 2212 PWs) bands (ev): -11.5656 -11.5655 -11.5255 -11.5249 -9.0069 -9.0062 -8.9841 -8.9821 -8.9463 -8.9450 -4.9980 -4.9969 -1.6923 -1.6921 4.8223 4.8274 5.5994 5.6049 5.7599 5.8170 7.7949 7.9014 9.4290 9.7750 10.4022 10.9166 13.9512 13.9606 k = 0.0733 0.1270 0.5424 ( 2216 PWs) bands (ev): -11.5658 -11.5657 -11.5253 -11.5248 -9.0072 -9.0067 -8.9830 -8.9814 -8.9462 -8.9452 -5.0099 -5.0090 -1.7180 -1.7178 4.9179 4.9221 5.6121 5.6165 5.8566 5.9055 7.7287 7.8094 9.4592 9.7451 10.4953 10.9125 14.0323 14.0405 k = 0.0667 0.1155 0.5424 ( 2216 PWs) bands (ev): -11.5660 -11.5659 -11.5251 -11.5248 -9.0076 -9.0072 -8.9820 -8.9807 -8.9462 -8.9454 -5.0209 -5.0202 -1.7416 -1.7415 5.0131 5.0166 5.6231 5.6268 5.9488 5.9899 7.6564 7.7169 9.4890 9.7176 10.5828 10.9117 14.1179 14.1250 k = 0.0600 0.1039 0.5424 ( 2212 PWs) bands (ev): -11.5661 -11.5661 -11.5249 -11.5247 -9.0080 -9.0077 -8.9810 -8.9801 -8.9462 -8.9456 -5.0310 -5.0305 -1.7630 -1.7629 5.1072 5.1100 5.6329 5.6360 6.0357 6.0693 7.5799 7.6245 9.5170 9.6931 10.6634 10.9140 14.2070 14.2132 k = 0.0533 0.0924 0.5424 ( 2216 PWs) bands (ev): -11.5663 -11.5663 -11.5248 -11.5246 -9.0084 -9.0082 -8.9801 -8.9795 -8.9461 -8.9457 -5.0402 -5.0399 -1.7823 -1.7822 5.1993 5.2016 5.6415 5.6441 6.1166 6.1432 7.5008 7.5331 9.5422 9.6720 10.7359 10.9193 14.2987 14.3042 k = 0.0467 0.0808 0.5424 ( 2212 PWs) bands (ev): -11.5664 -11.5664 -11.5246 -11.5245 -9.0087 -9.0086 -8.9794 -8.9789 -8.9461 -8.9458 -5.0484 -5.0482 -1.7994 -1.7993 5.2883 5.2901 5.6492 5.6514 6.1908 6.2110 7.4210 7.4436 9.5636 9.6544 10.7996 10.9270 14.3913 14.3965 k = 0.0400 0.0693 0.5424 ( 2212 PWs) bands (ev): -11.5665 -11.5665 -11.5245 -11.5245 -9.0090 -9.0089 -8.9787 -8.9784 -8.9461 -8.9459 -5.0556 -5.0555 -1.8142 -1.8142 5.3726 5.3741 5.6561 5.6579 6.2576 6.2720 7.3424 7.3576 9.5811 9.6403 10.8538 10.9368 14.4831 14.4882 k = 0.0333 0.0577 0.5424 ( 2212 PWs) bands (ev): -11.5667 -11.5667 -11.5244 -11.5244 -9.0093 -9.0092 -8.9782 -8.9780 -8.9460 -8.9459 -5.0618 -5.0617 -1.8268 -1.8268 5.4503 5.4514 5.6625 5.6640 6.3164 6.3259 7.2670 7.2766 9.5944 9.6297 10.8985 10.9478 14.5716 14.5770 k = 0.0267 0.0462 0.5424 ( 2212 PWs) bands (ev): -11.5667 -11.5667 -11.5244 -11.5244 -9.0095 -9.0094 -8.9777 -8.9776 -8.9460 -8.9460 -5.0669 -5.0668 -1.8371 -1.8371 5.5186 5.5194 5.6691 5.6702 6.3666 6.3722 7.1976 7.2030 9.6037 9.6223 10.9335 10.9594 14.6536 14.6593 k = 0.0200 0.0346 0.5424 ( 2212 PWs) bands (ev): -11.5668 -11.5668 -11.5243 -11.5243 -9.0096 -9.0096 -8.9774 -8.9773 -8.9460 -8.9460 -5.0708 -5.0708 -1.8451 -1.8451 5.5738 5.5744 5.6769 5.6776 6.4074 6.4101 7.1372 7.1398 9.6097 9.6177 10.9593 10.9704 14.7249 14.7303 k = 0.0133 0.0231 0.5424 ( 2208 PWs) bands (ev): -11.5669 -11.5669 -11.5243 -11.5243 -9.0098 -9.0098 -8.9771 -8.9771 -8.9460 -8.9460 -5.0737 -5.0737 -1.8509 -1.8509 5.6117 5.6119 5.6872 5.6875 6.4380 6.4388 7.0895 7.0904 9.6129 9.6153 10.9765 10.9799 14.7794 14.7831 k = 0.0067 0.0115 0.5424 ( 2208 PWs) bands (ev): -11.5669 -11.5669 -11.5243 -11.5243 -9.0099 -9.0099 -8.9770 -8.9770 -8.9460 -8.9460 -5.0754 -5.0754 -1.8543 -1.8543 5.6309 5.6309 5.6985 5.6985 6.4570 6.4571 7.0586 7.0587 9.6141 9.6144 10.9860 10.9865 14.8094 14.8102 k = 0.0000 0.0000 0.5424 ( 2200 PWs) bands (ev): -11.5669 -11.5669 -11.5243 -11.5243 -9.0099 -9.0099 -8.9769 -8.9769 -8.9460 -8.9460 -5.0760 -5.0760 -1.8555 -1.8555 5.6362 5.6362 5.7035 5.7035 6.4634 6.4634 7.0477 7.0477 9.6143 9.6143 10.9889 10.9889 14.8165 14.8165 k = 0.5000 0.2887 0.5424 ( 2220 PWs) bands (ev): -11.5596 -11.5596 -11.5297 -11.5297 -9.0172 -9.0172 -8.9895 -8.9895 -8.9371 -8.9371 -4.6047 -4.6047 -0.5656 -0.5656 2.8431 2.8431 3.1786 3.1786 5.3776 5.3776 8.2015 8.2015 9.5136 9.5136 9.6661 9.6661 14.5604 14.5604 k = 0.5000 0.2887 0.5292 ( 2220 PWs) bands (ev): -11.5598 -11.5594 -11.5297 -11.5297 -9.0180 -9.0163 -8.9899 -8.9891 -8.9373 -8.9370 -4.6058 -4.6053 -0.5676 -0.5671 2.7955 2.8977 3.1310 3.2327 5.3747 5.3753 8.1726 8.2333 9.4667 9.5267 9.6199 9.7533 14.5563 14.5629 k = 0.5000 0.2887 0.5160 ( 2222 PWs) bands (ev): -11.5600 -11.5592 -11.5298 -11.5297 -9.0187 -9.0152 -8.9904 -8.9887 -8.9376 -8.9370 -4.6085 -4.6075 -0.5729 -0.5721 2.7551 2.9589 3.0904 3.2931 5.3667 5.3678 8.1457 8.2686 9.4223 9.4571 9.6630 9.8464 14.5506 14.5640 k = 0.5000 0.2887 0.5027 ( 2216 PWs) bands (ev): -11.5602 -11.5590 -11.5299 -11.5297 -9.0193 -9.0141 -8.9908 -8.9883 -8.9381 -8.9371 -4.6129 -4.6114 -0.5816 -0.5805 2.7220 3.0252 3.0580 3.3596 5.3537 5.3554 8.1199 8.3081 9.3713 9.3848 9.7281 9.9413 14.5434 14.5637 k = 0.5000 0.2887 0.4895 ( 2224 PWs) bands (ev): -11.5603 -11.5588 -11.5299 -11.5298 -9.0197 -9.0129 -8.9913 -8.9879 -8.9387 -8.9374 -4.6189 -4.6170 -0.5936 -0.5923 2.6965 3.0280 3.1023 3.4318 5.3360 5.3382 8.0938 8.3519 9.2846 9.3560 9.7994 10.0372 14.5345 14.5619 k = 0.5000 0.2887 0.4763 ( 2224 PWs) bands (ev): -11.5605 -11.5586 -11.5300 -11.5298 -9.0201 -9.0115 -8.9917 -8.9875 -8.9393 -8.9377 -4.6265 -4.6240 -0.6087 -0.6073 2.6784 3.0086 3.1818 3.5095 5.3139 5.3166 8.0666 8.4002 9.1990 9.3370 9.8742 10.1336 14.5239 14.5586 k = 0.5000 0.2887 0.4630 ( 2222 PWs) bands (ev): -11.5606 -11.5584 -11.5302 -11.5299 -9.0203 -9.0102 -8.9922 -8.9871 -8.9401 -8.9382 -4.6355 -4.6326 -0.6267 -0.6254 2.6678 2.9960 3.2672 3.5923 5.2878 5.2909 8.0371 8.4528 9.1151 9.3286 9.9515 10.2300 14.5115 14.5539 k = 0.5000 0.2887 0.4498 ( 2218 PWs) bands (ev): -11.5608 -11.5581 -11.5303 -11.5300 -9.0205 -9.0087 -8.9926 -8.9868 -8.9409 -8.9388 -4.6460 -4.6426 -0.6474 -0.6464 2.6647 2.9903 3.3579 3.6798 5.2581 5.2617 8.0048 8.5096 9.0334 9.3311 10.0304 10.3259 14.4971 14.5476 k = 0.5000 0.2887 0.4366 ( 2218 PWs) bands (ev): -11.5609 -11.5579 -11.5305 -11.5301 -9.0205 -9.0072 -8.9929 -8.9864 -8.9419 -8.9394 -4.6578 -4.6539 -0.6706 -0.6700 2.6689 2.9917 3.4534 3.7717 5.2252 5.2293 7.9693 8.5700 8.9541 9.3446 10.1104 10.4210 14.4805 14.5397 k = 0.5000 0.2887 0.4233 ( 2214 PWs) bands (ev): -11.5610 -11.5577 -11.5306 -11.5302 -9.0204 -9.0058 -8.9932 -8.9860 -8.9429 -8.9402 -4.6708 -4.6665 -0.6962 -0.6961 2.6803 2.9999 3.5534 3.8675 5.1897 5.1943 7.9304 8.6334 8.8779 9.3687 10.1908 10.5148 14.4616 14.5298 k = 0.5000 0.2887 0.4101 ( 2210 PWs) bands (ev): -11.5611 -11.5575 -11.5308 -11.5304 -9.0203 -9.0045 -8.9933 -8.9856 -8.9440 -8.9411 -4.6850 -4.6803 -0.7243 -0.7238 2.6987 3.0149 3.6574 3.9670 5.1519 5.1572 7.8885 8.6965 8.8075 9.4028 10.2711 10.6067 14.4397 14.5178 k = 0.5000 0.2887 0.3969 ( 2210 PWs) bands (ev): -11.5611 -11.5574 -11.5311 -11.5305 -9.0200 -9.0033 -8.9931 -8.9852 -8.9452 -8.9420 -4.7002 -4.6951 -0.7544 -0.7531 2.7239 3.0365 3.7650 4.0696 5.1122 5.1184 7.8437 8.7140 8.7883 9.4460 10.3508 10.6962 14.4145 14.5030 k = 0.5000 0.2887 0.3837 ( 2202 PWs) bands (ev): -11.5612 -11.5572 -11.5313 -11.5307 -9.0197 -9.0025 -8.9926 -8.9848 -8.9464 -8.9430 -4.7163 -4.7108 -0.7860 -0.7841 2.7555 3.0644 3.8756 4.1748 5.0712 5.0786 7.7967 8.6539 8.8516 9.4976 10.4293 10.7827 14.3852 14.4848 k = 0.5000 0.2887 0.3704 ( 2202 PWs) bands (ev): -11.5612 -11.5570 -11.5315 -11.5309 -9.0194 -9.0020 -8.9917 -8.9844 -8.9476 -8.9441 -4.7333 -4.7273 -0.8190 -0.8162 2.7934 3.0984 3.9886 4.2823 5.0291 5.0384 7.7480 8.5896 8.9240 9.5564 10.5062 10.8655 14.3509 14.4621 k = 0.5000 0.2887 0.3572 ( 2206 PWs) bands (ev): -11.5612 -11.5569 -11.5318 -11.5311 -9.0190 -9.0019 -8.9905 -8.9839 -8.9489 -8.9453 -4.7509 -4.7446 -0.8530 -0.8494 2.8370 3.1382 4.1034 4.3915 4.9864 4.9984 7.6982 8.5276 8.9983 9.6215 10.5811 10.9439 14.3106 14.4336 k = 0.5000 0.2887 0.3440 ( 2206 PWs) bands (ev): -11.5612 -11.5567 -11.5320 -11.5313 -9.0185 -9.0020 -8.9889 -8.9835 -8.9502 -8.9465 -4.7690 -4.7624 -0.8878 -0.8834 2.8862 3.1836 4.2187 4.5018 4.9433 4.9598 7.6478 8.4688 9.0734 9.6921 10.6535 11.0171 14.2631 14.3978 k = 0.5000 0.2887 0.3307 ( 2198 PWs) bands (ev): -11.5612 -11.5566 -11.5323 -11.5315 -9.0180 -9.0023 -8.9872 -8.9830 -8.9515 -8.9477 -4.7876 -4.7807 -0.9230 -0.9178 2.9406 3.2342 4.3326 4.6127 4.9003 4.9241 7.5973 8.4137 9.1483 9.7672 10.7231 11.0844 14.2074 14.3529 k = 0.5000 0.2887 0.3175 ( 2202 PWs) bands (ev): -11.5612 -11.5565 -11.5326 -11.5318 -9.0176 -9.0028 -8.9853 -8.9825 -8.9527 -8.9490 -4.8065 -4.7993 -0.9584 -0.9525 2.9998 3.2896 4.4417 4.7234 4.8576 4.8948 7.5474 8.3627 9.2222 9.8461 10.7897 11.1451 14.1430 14.2976 k = 0.5000 0.2887 0.3043 ( 2206 PWs) bands (ev): -11.5611 -11.5564 -11.5329 -11.5320 -9.0171 -9.0033 -8.9834 -8.9820 -8.9539 -8.9503 -4.8256 -4.8182 -0.9938 -0.9873 3.0635 3.3497 4.5374 4.8148 4.8337 4.8798 7.4985 8.3162 9.2945 9.9278 10.8530 11.1985 14.0696 14.2310 k = 0.5000 0.2887 0.2911 ( 2206 PWs) bands (ev): -11.5611 -11.5563 -11.5332 -11.5323 -9.0166 -9.0039 -8.9816 -8.9815 -8.9550 -8.9516 -4.8448 -4.8372 -1.0290 -1.0219 3.1312 3.4140 4.6028 4.7739 4.8959 4.9415 7.4512 8.2746 9.3643 10.0117 10.9129 11.2440 13.9878 14.1531 k = 0.5000 0.2887 0.2778 ( 2202 PWs) bands (ev): -11.5610 -11.5562 -11.5335 -11.5326 -9.0161 -9.0044 -8.9811 -8.9796 -8.9561 -8.9528 -4.8639 -4.8561 -1.0637 -1.0562 3.2026 3.4821 4.6241 4.7336 4.9562 5.0471 7.4062 8.2383 9.4308 10.0970 10.9697 11.2812 13.8984 14.0649 k = 0.5000 0.2887 0.2646 ( 2202 PWs) bands (ev): -11.5609 -11.5562 -11.5339 -11.5328 -9.0156 -9.0050 -8.9807 -8.9778 -8.9570 -8.9540 -4.8829 -4.8750 -1.0978 -1.0899 3.2773 3.5538 4.6137 4.6947 5.0474 5.1492 7.3642 8.2079 9.4932 10.1827 11.0234 11.3100 13.8029 13.9680 k = 0.5000 0.2887 0.2514 ( 2196 PWs) bands (ev): -11.5608 -11.5561 -11.5342 -11.5331 -9.0152 -9.0056 -8.9804 -8.9762 -8.9577 -8.9551 -4.9016 -4.8937 -1.1310 -1.1229 3.3549 3.6286 4.5894 4.6573 5.1510 5.2469 7.3261 8.1838 9.5506 10.2682 11.0743 11.3303 13.7025 13.8641 k = 0.5000 0.2887 0.2381 ( 2198 PWs) bands (ev): -11.5607 -11.5561 -11.5345 -11.5334 -9.0148 -9.0062 -8.9802 -8.9747 -8.9583 -8.9561 -4.9200 -4.9120 -1.1633 -1.1550 3.4348 3.7062 4.5598 4.6217 5.2571 5.3389 7.2929 8.1665 9.6023 10.3524 11.1231 11.3426 13.5987 13.7550 k = 0.5000 0.2887 0.2249 ( 2198 PWs) bands (ev): -11.5605 -11.5561 -11.5348 -11.5337 -9.0144 -9.0068 -8.9801 -8.9735 -8.9586 -8.9568 -4.9379 -4.9299 -1.1945 -1.1861 3.5166 3.7860 4.5284 4.5882 5.3608 5.4242 7.2659 8.1565 9.6478 10.4342 11.1701 11.3476 13.4927 13.6425 k = 0.5000 0.2887 0.2117 ( 2198 PWs) bands (ev): -11.5604 -11.5561 -11.5351 -11.5340 -9.0140 -9.0074 -8.9801 -8.9726 -8.9588 -8.9573 -4.9552 -4.9474 -1.2245 -1.2161 3.5997 3.8678 4.4969 4.5573 5.4588 5.5017 7.2467 8.1542 9.6864 10.5121 11.2159 11.3466 13.3856 13.5280 k = 0.5000 0.2887 0.1984 ( 2198 PWs) bands (ev): -11.5602 -11.5561 -11.5354 -11.5343 -9.0137 -9.0079 -8.9803 -8.9722 -8.9587 -8.9574 -4.9719 -4.9642 -1.2531 -1.2448 3.6833 3.9508 4.4664 4.5292 5.5482 5.5704 7.2369 8.1595 9.7181 10.5843 11.2611 11.3415 13.2784 13.4126 k = 0.5000 0.2887 0.1852 ( 2190 PWs) bands (ev): -11.5600 -11.5561 -11.5357 -11.5346 -9.0134 -9.0084 -8.9805 -8.9721 -8.9584 -8.9572 -4.9879 -4.9804 -1.2802 -1.2721 3.7666 4.0344 4.4376 4.5048 5.6264 5.6296 7.2383 8.1725 9.7429 10.6482 11.3060 11.3349 13.1718 13.2974 k = 0.5000 0.2887 0.1720 ( 2202 PWs) bands (ev): -11.5599 -11.5561 -11.5360 -11.5349 -9.0131 -9.0089 -8.9809 -8.9724 -8.9580 -8.9567 -5.0031 -4.9958 -1.3058 -1.2979 3.8484 4.1173 4.4116 4.4848 5.6784 5.6912 7.2526 8.1926 9.7614 10.7009 11.3302 11.3507 13.0665 13.1834 k = 0.5000 0.2887 0.1588 ( 2198 PWs) bands (ev): -11.5597 -11.5562 -11.5362 -11.5352 -9.0129 -9.0093 -8.9813 -8.9730 -8.9574 -8.9559 -5.0173 -5.0104 -1.3297 -1.3222 3.9267 4.1968 4.3909 4.4708 5.7167 5.7409 7.2809 8.2188 9.7746 10.7384 11.3313 11.3954 12.9634 13.0712 k = 0.5000 0.2887 0.1455 ( 2196 PWs) bands (ev): -11.5595 -11.5562 -11.5365 -11.5354 -9.0127 -9.0098 -8.9817 -8.9738 -8.9567 -8.9551 -5.0307 -5.0242 -1.3519 -1.3448 3.9991 4.2626 4.3853 4.4649 5.7444 5.7748 7.3234 8.2495 9.7838 10.7577 11.3418 11.4398 12.8632 12.9618 k = 0.5000 0.2887 0.1323 ( 2196 PWs) bands (ev): -11.5593 -11.5563 -11.5367 -11.5357 -9.0125 -9.0101 -8.9822 -8.9747 -8.9560 -8.9542 -5.0431 -5.0369 -1.3724 -1.3657 4.0620 4.2888 4.4203 4.4704 5.7617 5.7932 7.3794 8.2827 9.7909 10.7574 11.3632 11.4836 12.7667 12.8558 k = 0.5000 0.2887 0.1191 ( 2196 PWs) bands (ev): -11.5591 -11.5564 -11.5369 -11.5360 -9.0124 -9.0105 -8.9826 -8.9756 -8.9552 -8.9533 -5.0544 -5.0487 -1.3910 -1.3849 4.1114 4.2824 4.4884 4.4906 5.7693 5.7974 7.4472 8.3159 9.7982 10.7385 11.3945 11.5263 12.6747 12.7541 k = 0.5000 0.2887 0.1058 ( 2202 PWs) bands (ev): -11.5590 -11.5565 -11.5371 -11.5362 -9.0123 -9.0107 -8.9829 -8.9766 -8.9544 -8.9525 -5.0646 -5.0594 -1.4078 -1.4022 4.1452 4.2679 4.5271 4.5642 5.7678 5.7892 7.5246 8.3459 9.8080 10.7042 11.4330 11.5671 12.5882 12.6576 k = 0.5000 0.2887 0.0926 ( 2202 PWs) bands (ev): -11.5588 -11.5566 -11.5372 -11.5364 -9.0122 -9.0110 -8.9832 -8.9776 -8.9536 -8.9518 -5.0736 -5.0690 -1.4226 -1.4176 4.1650 4.2524 4.5776 4.6396 5.7584 5.7713 7.6089 8.3696 9.8231 10.6577 11.4753 11.6054 12.5082 12.5671 k = 0.5000 0.2887 0.0794 ( 2206 PWs) bands (ev): -11.5586 -11.5567 -11.5374 -11.5367 -9.0121 -9.0112 -8.9835 -8.9785 -8.9528 -8.9512 -5.0815 -5.0775 -1.4355 -1.4311 4.1750 4.2378 4.6371 4.7117 5.7423 5.7461 7.6977 8.3842 9.8456 10.6017 11.5189 11.6403 12.4356 12.4838 k = 0.5000 0.2887 0.0661 ( 2206 PWs) bands (ev): -11.5584 -11.5568 -11.5374 -11.5369 -9.0121 -9.0114 -8.9836 -8.9794 -8.9521 -8.9506 -5.0881 -5.0847 -1.4463 -1.4427 4.1793 4.2246 4.7003 4.7781 5.7165 5.7210 7.7886 8.3870 9.8774 10.5384 11.5619 11.6709 12.3714 12.4089 k = 0.5000 0.2887 0.0529 ( 2208 PWs) bands (ev): -11.5582 -11.5570 -11.5375 -11.5370 -9.0120 -9.0115 -8.9836 -8.9802 -8.9515 -8.9502 -5.0936 -5.0908 -1.4552 -1.4522 4.1807 4.2132 4.7629 4.8366 5.6857 5.6965 7.8794 8.3764 9.9191 10.4697 11.6025 11.6961 12.3166 12.3437 k = 0.5000 0.2887 0.0397 ( 2208 PWs) bands (ev): -11.5580 -11.5571 -11.5376 -11.5372 -9.0120 -9.0117 -8.9836 -8.9810 -8.9509 -8.9500 -5.0977 -5.0956 -1.4620 -1.4598 4.1811 4.2036 4.8210 4.8842 5.6570 5.6709 7.9679 8.3520 9.9707 10.3970 11.6397 11.7145 12.2722 12.2899 k = 0.5000 0.2887 0.0265 ( 2206 PWs) bands (ev): -11.5579 -11.5572 -11.5376 -11.5373 -9.0119 -9.0117 -8.9834 -8.9816 -8.9505 -8.9498 -5.1006 -5.0992 -1.4668 -1.4653 4.1817 4.1959 4.8709 4.9175 5.6343 5.6472 8.0524 8.3141 10.0310 10.3217 11.6722 11.7248 12.2394 12.2494 k = 0.5000 0.2887 0.0132 ( 2202 PWs) bands (ev): -11.5577 -11.5574 -11.5375 -11.5374 -9.0119 -9.0118 -8.9831 -8.9822 -8.9501 -8.9498 -5.1022 -5.1015 -1.4695 -1.4687 4.1831 4.1900 4.9086 4.9336 5.6210 5.6289 8.1311 8.2636 10.0982 10.2457 11.6984 11.7257 12.2194 12.2237 k = 0.5000 0.2887-0.0000 ( 2200 PWs) bands (ev): -11.5575 -11.5575 -11.5375 -11.5375 -9.0119 -9.0119 -8.9827 -8.9827 -8.9499 -8.9499 -5.1025 -5.1025 -1.4702 -1.4702 4.1858 4.1858 4.9304 4.9304 5.6193 5.6193 8.2020 8.2020 10.1705 10.1705 11.7167 11.7167 12.2138 12.2138 k = 0.3333 0.5774-0.0000 ( 2181 PWs) bands (ev): -11.5604 -11.5512 -11.5389 -11.5367 -9.0187 -8.9860 -8.9849 -8.9818 -8.9582 -8.9577 -4.9707 -4.9683 -1.5618 -1.5583 2.8285 3.1302 5.7370 5.7541 6.5652 6.6168 7.4346 8.8482 9.1719 10.2523 10.4946 10.6729 14.5143 14.9640 k = 0.3333 0.5774 0.0132 ( 2184 PWs) bands (ev): -11.5604 -11.5512 -11.5389 -11.5367 -9.0187 -8.9860 -8.9848 -8.9818 -8.9587 -8.9574 -4.9702 -4.9677 -1.5606 -1.5571 2.8300 3.1316 5.7257 5.7466 6.5580 6.6107 7.4479 8.8568 9.1694 10.2476 10.4948 10.6708 14.5060 14.9423 k = 0.3333 0.5774 0.0265 ( 2184 PWs) bands (ev): -11.5604 -11.5513 -11.5389 -11.5366 -9.0186 -8.9860 -8.9846 -8.9816 -8.9595 -8.9570 -4.9685 -4.9659 -1.5570 -1.5535 2.8343 3.1358 5.6926 5.7243 6.5371 6.5927 7.4863 8.8825 9.1620 10.2335 10.4954 10.6644 14.4824 14.8870 k = 0.3333 0.5774 0.0397 ( 2190 PWs) bands (ev): -11.5604 -11.5513 -11.5389 -11.5365 -9.0186 -8.9860 -8.9843 -8.9812 -8.9606 -8.9568 -4.9658 -4.9630 -1.5511 -1.5475 2.8415 3.1428 5.6400 5.6881 6.5038 6.5629 7.5463 8.9245 9.1496 10.2102 10.4965 10.6541 14.4474 14.8146 k = 0.3333 0.5774 0.0529 ( 2178 PWs) bands (ev): -11.5605 -11.5513 -11.5388 -11.5364 -9.0185 -8.9859 -8.9838 -8.9808 -8.9618 -8.9568 -4.9619 -4.9589 -1.5427 -1.5392 2.8517 3.1526 5.5711 5.6391 6.4598 6.5217 7.6234 8.9814 9.1317 10.1777 10.4983 10.6404 14.4056 14.7364 k = 0.3333 0.5774 0.0661 ( 2178 PWs) bands (ev): -11.5605 -11.5514 -11.5388 -11.5362 -9.0184 -8.9859 -8.9832 -8.9802 -8.9631 -8.9569 -4.9571 -4.9536 -1.5320 -1.5285 2.8647 3.1651 5.4892 5.5789 6.4061 6.4698 7.7135 9.0519 9.1083 10.1365 10.5009 10.6238 14.3607 14.6583 k = 0.3333 0.5774 0.0794 ( 2178 PWs) bands (ev): -11.5605 -11.5514 -11.5387 -11.5360 -9.0182 -8.9858 -8.9825 -8.9794 -8.9647 -8.9572 -4.9511 -4.9473 -1.5189 -1.5154 2.8805 3.1804 5.3973 5.5089 6.3436 6.4076 7.8131 9.0787 9.1342 10.0867 10.5045 10.6050 14.3156 14.5834 k = 0.3333 0.5774 0.0926 ( 2181 PWs) bands (ev): -11.5605 -11.5515 -11.5386 -11.5357 -9.0180 -8.9857 -8.9818 -8.9786 -8.9664 -8.9576 -4.9442 -4.9399 -1.5034 -1.5000 2.8992 3.1984 5.2981 5.4308 6.2729 6.3359 7.9195 9.0428 9.2267 10.0287 10.5093 10.5848 14.2723 14.5134 k = 0.3333 0.5774 0.1058 ( 2181 PWs) bands (ev): -11.5606 -11.5516 -11.5385 -11.5355 -9.0178 -8.9856 -8.9809 -8.9776 -8.9682 -8.9582 -4.9363 -4.9314 -1.4857 -1.4823 2.9208 3.2192 5.1935 5.3461 6.1946 6.2556 8.0305 9.0002 9.3279 9.9631 10.5155 10.5641 14.2321 14.4491 k = 0.3333 0.5774 0.1191 ( 2181 PWs) bands (ev): -11.5606 -11.5516 -11.5384 -11.5351 -9.0175 -8.9855 -8.9799 -8.9766 -8.9702 -8.9589 -4.9274 -4.9219 -1.4656 -1.4623 2.9451 3.2426 5.0853 5.2561 6.1092 6.1673 8.1445 8.9507 9.4362 9.8903 10.5233 10.5435 14.1958 14.3910 k = 0.3333 0.5774 0.1323 ( 2181 PWs) bands (ev): -11.5606 -11.5517 -11.5383 -11.5348 -9.0171 -8.9854 -8.9789 -8.9754 -8.9723 -8.9597 -4.9176 -4.9115 -1.4433 -1.4400 2.9722 3.2686 4.9747 5.1621 6.0174 6.0721 8.2602 8.8941 9.5500 9.8113 10.5238 10.5329 14.1638 14.3393 k = 0.3333 0.5774 0.1455 ( 2187 PWs) bands (ev): -11.5607 -11.5518 -11.5382 -11.5344 -9.0167 -8.9853 -8.9778 -8.9745 -8.9741 -8.9607 -4.9070 -4.9001 -1.4188 -1.4155 3.0020 3.2973 4.8628 5.0651 5.9196 5.9705 8.3763 8.8304 9.6636 9.7312 10.5055 10.5446 14.1363 14.2938 k = 0.3333 0.5774 0.1588 ( 2193 PWs) bands (ev): -11.5607 -11.5520 -11.5381 -11.5341 -9.0162 -8.9851 -8.9769 -8.9767 -8.9727 -8.9617 -4.8956 -4.8879 -1.3921 -1.3888 3.0345 3.3285 4.7503 4.9660 5.8167 5.8636 8.4921 8.7598 9.6292 9.7971 10.4890 10.5586 14.1135 14.2545 k = 0.3333 0.5774 0.1720 ( 2190 PWs) bands (ev): -11.5607 -11.5521 -11.5380 -11.5337 -9.0156 -8.9850 -8.9793 -8.9756 -8.9712 -8.9628 -4.8833 -4.8749 -1.3632 -1.3600 3.0697 3.3622 4.6380 4.8657 5.7091 5.7520 8.6066 8.6826 9.5342 9.9216 10.4746 10.5750 14.0951 14.2211 k = 0.3333 0.5774 0.1852 ( 2190 PWs) bands (ev): -11.5608 -11.5522 -11.5379 -11.5332 -9.0150 -8.9849 -8.9818 -8.9744 -8.9697 -8.9640 -4.8704 -4.8611 -1.3322 -1.3290 3.1075 3.3985 4.5264 4.7648 5.5977 5.6365 8.5992 8.7192 9.4336 10.0494 10.4625 10.5941 14.0810 14.1933 k = 0.3333 0.5774 0.1984 ( 2190 PWs) bands (ev): -11.5608 -11.5524 -11.5378 -11.5328 -9.0143 -8.9847 -8.9845 -8.9732 -8.9681 -8.9653 -4.8569 -4.8467 -1.2992 -1.2961 3.1478 3.4371 4.4160 4.6640 5.4829 5.5179 8.5100 8.8292 9.3290 10.1787 10.4528 10.6160 14.0710 14.1709 k = 0.3333 0.5774 0.2117 ( 2190 PWs) bands (ev): -11.5608 -11.5525 -11.5376 -11.5323 -9.0135 -8.9871 -8.9845 -8.9720 -8.9667 -8.9664 -4.8428 -4.8317 -1.2642 -1.2612 3.1905 3.4780 4.3070 4.5639 5.3655 5.3969 8.4155 8.9359 9.2210 10.3089 10.4453 10.6409 14.0649 14.1534 k = 0.3333 0.5774 0.2249 ( 2190 PWs) bands (ev): -11.5608 -11.5527 -11.5375 -11.5319 -9.0127 -8.9898 -8.9844 -8.9708 -8.9681 -8.9647 -4.8282 -4.8162 -1.2274 -1.2244 3.2356 3.5212 4.1999 4.4648 5.2460 5.2741 8.3165 9.0388 9.1102 10.4392 10.4400 10.6689 14.0625 14.1405 k = 0.3333 0.5774 0.2381 ( 2190 PWs) bands (ev): -11.5609 -11.5529 -11.5374 -11.5314 -9.0118 -8.9926 -8.9842 -8.9696 -8.9695 -8.9629 -4.8132 -4.8003 -1.1888 -1.1859 3.2829 3.5665 4.0949 4.3672 5.1252 5.1503 8.2134 8.9973 9.1374 10.4367 10.5692 10.7002 14.0633 14.1319 k = 0.3333 0.5774 0.2514 ( 2199 PWs) bands (ev): -11.5609 -11.5531 -11.5373 -11.5309 -9.0108 -8.9953 -8.9840 -8.9710 -8.9685 -8.9611 -4.7978 -4.7840 -1.1485 -1.1456 3.3323 3.6139 3.9924 4.2714 5.0035 5.0261 8.1069 8.8828 9.2312 10.4353 10.6983 10.7348 14.0673 14.1272 k = 0.3333 0.5774 0.2646 ( 2199 PWs) bands (ev): -11.5609 -11.5533 -11.5372 -11.5305 -9.0098 -8.9981 -8.9839 -8.9725 -8.9673 -8.9593 -4.7822 -4.7675 -1.1066 -1.1039 3.3836 3.6633 3.8925 4.1779 4.8815 4.9023 7.9975 8.7671 9.3198 10.4355 10.7728 10.8261 14.0740 14.1261 k = 0.3333 0.5774 0.2778 ( 2193 PWs) bands (ev): -11.5609 -11.5535 -11.5370 -11.5300 -9.0088 -9.0009 -8.9837 -8.9741 -8.9662 -8.9574 -4.7664 -4.7508 -1.0633 -1.0606 3.4364 3.7144 3.7954 4.0870 4.7598 4.7796 7.8858 8.6508 9.4029 10.4372 10.8141 10.9522 14.0832 14.1281 k = 0.3333 0.5774 0.2911 ( 2187 PWs) bands (ev): -11.5608 -11.5537 -11.5369 -11.5295 -9.0077 -9.0036 -8.9835 -8.9756 -8.9651 -8.9556 -4.7506 -4.7340 -1.0187 -1.0162 3.4903 3.7013 3.7671 3.9989 4.6389 4.6588 7.7724 8.5343 9.4803 10.4402 10.8586 11.0760 14.0946 14.1329 k = 0.3333 0.5774 0.3043 ( 2187 PWs) bands (ev): -11.5608 -11.5539 -11.5368 -11.5291 -9.0066 -9.0063 -8.9834 -8.9771 -8.9641 -8.9538 -4.7347 -4.7173 -0.9730 -0.9706 3.5447 3.6105 3.8205 3.9147 4.5195 4.5411 7.6577 8.4181 9.5519 10.4442 10.9060 11.1973 14.1079 14.1403 k = 0.3333 0.5774 0.3175 ( 2202 PWs) bands (ev): -11.5608 -11.5541 -11.5367 -11.5286 -9.0089 -9.0055 -8.9832 -8.9786 -8.9631 -8.9520 -4.7190 -4.7007 -0.9265 -0.9242 3.5231 3.5983 3.8279 3.8811 4.4019 4.4280 7.5422 8.3026 9.6176 10.4491 10.9560 11.3156 14.1230 14.1498 k = 0.3333 0.5774 0.3307 ( 2208 PWs) bands (ev): -11.5608 -11.5544 -11.5367 -11.5282 -9.0115 -9.0043 -8.9831 -8.9801 -8.9622 -8.9502 -4.7034 -4.6844 -0.8792 -0.8770 3.4391 3.6490 3.7516 3.9357 4.2869 4.3220 7.4265 8.1884 9.6776 10.4547 11.0080 11.4306 14.1393 14.1612 k = 0.3333 0.5774 0.3440 ( 2220 PWs) bands (ev): -11.5607 -11.5546 -11.5366 -11.5278 -9.0140 -9.0032 -8.9829 -8.9815 -8.9614 -8.9485 -4.6882 -4.6684 -0.8316 -0.8295 3.3588 3.6772 3.6926 3.9931 4.1748 4.2277 7.3110 8.0758 9.7321 10.4608 11.0617 11.5418 14.1568 14.1741 k = 0.3333 0.5774 0.3572 ( 2217 PWs) bands (ev): -11.5606 -11.5549 -11.5365 -11.5274 -9.0163 -9.0020 -8.9829 -8.9827 -8.9605 -8.9468 -4.6734 -4.6528 -0.7838 -0.7819 3.2824 3.6064 3.7208 4.0513 4.0664 4.1538 7.1961 7.9655 9.7812 10.4673 11.1162 11.6488 14.1751 14.1882 k = 0.3333 0.5774 0.3704 ( 2214 PWs) bands (ev): -11.5606 -11.5551 -11.5364 -11.5270 -9.0186 -9.0009 -8.9843 -8.9826 -8.9598 -8.9452 -4.6591 -4.6378 -0.7362 -0.7344 3.2098 3.5397 3.7205 3.9620 4.1099 4.1136 7.0823 7.8578 9.8254 10.4740 11.1710 11.7514 14.1940 14.2032 k = 0.3333 0.5774 0.3837 ( 2214 PWs) bands (ev): -11.5605 -11.5554 -11.5364 -11.5267 -9.0208 -8.9998 -8.9856 -8.9825 -8.9591 -8.9437 -4.6453 -4.6234 -0.6892 -0.6876 3.1413 3.4772 3.6849 3.8624 4.1141 4.1683 6.9702 7.7533 9.8650 10.4808 11.2253 11.8489 14.2130 14.2188 k = 0.3333 0.5774 0.3969 ( 2217 PWs) bands (ev): -11.5604 -11.5557 -11.5363 -11.5263 -9.0228 -8.9987 -8.9868 -8.9823 -8.9584 -8.9423 -4.6323 -4.6097 -0.6431 -0.6416 3.0770 3.4190 3.6238 3.7681 4.1457 4.2262 6.8602 7.6526 9.9002 10.4876 11.2784 11.9411 14.2320 14.2346 k = 0.3333 0.5774 0.4101 ( 2217 PWs) bands (ev): -11.5603 -11.5559 -11.5363 -11.5260 -9.0247 -8.9977 -8.9879 -8.9822 -8.9579 -8.9409 -4.6200 -4.5969 -0.5984 -0.5971 3.0170 3.3654 3.5515 3.6797 4.1944 4.2830 6.7530 7.5564 9.9313 10.4942 11.3296 12.0274 14.2503 14.2507 k = 0.3333 0.5774 0.4233 ( 2217 PWs) bands (ev): -11.5602 -11.5562 -11.5362 -11.5257 -9.0264 -8.9967 -8.9889 -8.9821 -8.9574 -8.9397 -4.6086 -4.5850 -0.5556 -0.5545 2.9614 3.3164 3.4768 3.5978 4.2513 4.3382 6.6493 7.4652 9.9588 10.5005 11.3782 12.1075 14.2657 14.2687 k = 0.3333 0.5774 0.4366 ( 2217 PWs) bands (ev): -11.5600 -11.5565 -11.5362 -11.5255 -9.0280 -8.9958 -8.9899 -8.9820 -8.9569 -8.9385 -4.5982 -4.5741 -0.5152 -0.5142 2.9106 3.2723 3.4042 3.5229 4.3119 4.3910 6.5499 7.3800 9.9827 10.5064 11.4237 12.1809 14.2805 14.2857 k = 0.3333 0.5774 0.4498 ( 2214 PWs) bands (ev): -11.5599 -11.5567 -11.5362 -11.5253 -9.0294 -8.9950 -8.9907 -8.9819 -8.9565 -8.9375 -4.5888 -4.5642 -0.4777 -0.4769 2.8646 3.2331 3.3364 3.4556 4.3732 4.4407 6.4558 7.3015 10.0034 10.5119 11.4653 12.2470 14.2943 14.3016 k = 0.3333 0.5774 0.4630 ( 2208 PWs) bands (ev): -11.5597 -11.5570 -11.5361 -11.5251 -9.0306 -8.9943 -8.9915 -8.9818 -8.9562 -8.9366 -4.5805 -4.5555 -0.4437 -0.4431 2.8238 3.1989 3.2750 3.3963 4.4331 4.4865 6.3683 7.2306 10.0210 10.5169 11.5026 12.3054 14.3069 14.3160 k = 0.3333 0.5774 0.4763 ( 2208 PWs) bands (ev): -11.5596 -11.5572 -11.5361 -11.5249 -9.0317 -8.9937 -8.9921 -8.9818 -8.9559 -8.9358 -4.5733 -4.5481 -0.4137 -0.4133 2.7885 3.1698 3.2212 3.3455 4.4896 4.5275 6.2889 7.1683 10.0356 10.5211 11.5350 12.3558 14.3180 14.3286 k = 0.3333 0.5774 0.4895 ( 2208 PWs) bands (ev): -11.5594 -11.5575 -11.5361 -11.5247 -9.0326 -8.9931 -8.9926 -8.9817 -8.9557 -8.9352 -4.5674 -4.5419 -0.3883 -0.3880 2.7589 3.1458 3.1759 3.3035 4.5406 4.5628 6.2193 7.1156 10.0474 10.5247 11.5621 12.3976 14.3274 14.3393 k = 0.3333 0.5774 0.5027 ( 2208 PWs) bands (ev): -11.5592 -11.5577 -11.5361 -11.5246 -9.0332 -8.9931 -8.9927 -8.9816 -8.9555 -8.9347 -4.5627 -4.5371 -0.3679 -0.3678 2.7354 3.1272 3.1399 3.2706 4.5839 4.5913 6.1617 7.0734 10.0566 10.5276 11.5836 12.4306 14.3349 14.3478 k = 0.3333 0.5774 0.5160 ( 2196 PWs) bands (ev): -11.5590 -11.5579 -11.5361 -11.5246 -9.0337 -8.9934 -8.9924 -8.9816 -8.9554 -8.9343 -4.5594 -4.5336 -0.3531 -0.3530 2.7184 3.1138 3.1138 3.2469 4.6124 4.6171 6.1183 7.0425 10.0630 10.5297 11.5992 12.4544 14.3405 14.3541 k = 0.3333 0.5774 0.5292 ( 2196 PWs) bands (ev): -11.5589 -11.5581 -11.5361 -11.5245 -9.0340 -8.9935 -8.9922 -8.9816 -8.9553 -8.9341 -4.5574 -4.5315 -0.3440 -0.3440 2.7081 3.0979 3.1058 3.2327 4.6254 4.6381 6.0912 7.0237 10.0669 10.5309 11.6086 12.4687 14.3438 14.3578 k = 0.3333 0.5774 0.5424 ( 2196 PWs) bands (ev): -11.5588 -11.5581 -11.5361 -11.5245 -9.0341 -8.9936 -8.9922 -8.9816 -8.9553 -8.9340 -4.5567 -4.5308 -0.3410 -0.3410 2.7047 3.0926 3.1031 3.2279 4.6298 4.6453 6.0820 7.0174 10.0682 10.5313 11.6118 12.4735 14.3449 14.3591 Writing output data file PbS.save init_run : 1.87s CPU 13.38s WALL ( 1 calls) electrons : 172.36s CPU 177.34s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.23s CPU 1.26s WALL ( 1 calls) Called by electrons: c_bands : 172.34s CPU 177.06s WALL ( 1 calls) v_of_rho : 0.04s CPU 0.77s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.03s CPU 0.43s WALL ( 1 calls) newd : 0.22s CPU 0.53s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.16s WALL ( 368 calls) cegterg : 138.13s CPU 139.45s WALL ( 615 calls) Called by sum_band: Called by *egterg: h_psi : 64.59s CPU 69.89s WALL ( 10730 calls) s_psi : 5.89s CPU 6.44s WALL ( 10730 calls) g_psi : 0.11s CPU 0.19s WALL ( 9747 calls) cdiaghg : 47.91s CPU 45.89s WALL ( 10115 calls) cegterg:over : 11.13s CPU 9.32s WALL ( 9747 calls) cegterg:upda : 0.64s CPU 2.04s WALL ( 9747 calls) cegterg:last : 0.98s CPU 1.52s WALL ( 1654 calls) Called by h_psi: h_psi:vloc : 53.94s CPU 58.65s WALL ( 10730 calls) h_psi:vnl : 10.61s CPU 11.09s WALL ( 10730 calls) add_vuspsi : 2.59s CPU 4.39s WALL ( 10730 calls) General routines calbec : 7.98s CPU 6.60s WALL ( 10730 calls) fft : 0.26s CPU 1.32s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 52.15s CPU 56.09s WALL ( 544040 calls) interpolate : 0.05s CPU 0.07s WALL ( 4 calls) davcio : 0.03s CPU 1.81s WALL ( 736 calls) Parallel routines fft_scatter : 36.34s CPU 39.05s WALL ( 544063 calls) PWSCF : 3m36.20s CPU 6m21.22s WALL This run was terminated on: 17:37:15 30Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=