Program PWSCF v.5.1.1 starts on 5Oct2015 at 15:41: 6 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: ./BiTeI.save/ 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 20 20 6 836 836 130 Max 21 21 7 845 845 136 Sum 1003 1003 295 40399 40399 6315 bravais-lattice index = 14 lattice parameter (alat) = 8.2127 a.u. unit-cell volume = 754.4754 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 216.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.212749 celldm(2)= 1.000000 celldm(3)= 1.572711 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 1.572711 ) 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 0.635845 ) PseudoPot. # 1 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Te read from file: /home/autes/Pseudo/Te_MT_PBE.UPF MD5 check sum: 58ccb0a2ae5f507b1c31ab9daa3b9941 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1245 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for I read from file: /home/autes/Pseudo/I_MT_PBE_v_3_oleg_edit.UPF MD5 check sum: 1ab4f4b5fa7db8de97d041ab18f0a614 Pseudo is Norm-conserving, Zval = 7.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1247 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential Bi 5.00 208.98040 Bi( 1.00) Te 6.00 127.60000 Te( 1.00) I 7.00 126.90450 I( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 310 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032258 k( 2) = ( 0.0119048 0.0068732 -0.0000000), wk = 0.0032258 k( 3) = ( 0.0238095 0.0137464 -0.0000000), wk = 0.0032258 k( 4) = ( 0.0357143 0.0206197 -0.0000000), wk = 0.0032258 k( 5) = ( 0.0476191 0.0274929 -0.0000000), wk = 0.0032258 k( 6) = ( 0.0595238 0.0343661 -0.0000000), wk = 0.0032258 k( 7) = ( 0.0714286 0.0412393 -0.0000000), wk = 0.0032258 k( 8) = ( 0.0833333 0.0481125 -0.0000000), wk = 0.0032258 k( 9) = ( 0.0952381 0.0549857 -0.0000000), wk = 0.0032258 k( 10) = ( 0.1071429 0.0618590 -0.0000000), wk = 0.0032258 k( 11) = ( 0.1190476 0.0687322 -0.0000000), wk = 0.0032258 k( 12) = ( 0.1309524 0.0756054 -0.0000000), wk = 0.0032258 k( 13) = ( 0.1428571 0.0824786 -0.0000000), wk = 0.0032258 k( 14) = ( 0.1547619 0.0893518 -0.0000000), wk = 0.0032258 k( 15) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0032258 k( 16) = ( 0.1785714 0.1030983 -0.0000000), wk = 0.0032258 k( 17) = ( 0.1904762 0.1099715 -0.0000000), wk = 0.0032258 k( 18) = ( 0.2023810 0.1168447 -0.0000000), wk = 0.0032258 k( 19) = ( 0.2142857 0.1237179 -0.0000000), wk = 0.0032258 k( 20) = ( 0.2261905 0.1305911 -0.0000000), wk = 0.0032258 k( 21) = ( 0.2380952 0.1374644 -0.0000000), wk = 0.0032258 k( 22) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0032258 k( 23) = ( 0.2619048 0.1512108 -0.0000000), wk = 0.0032258 k( 24) = ( 0.2738095 0.1580840 -0.0000000), wk = 0.0032258 k( 25) = ( 0.2857143 0.1649572 -0.0000000), wk = 0.0032258 k( 26) = ( 0.2976190 0.1718304 -0.0000000), wk = 0.0032258 k( 27) = ( 0.3095238 0.1787037 -0.0000000), wk = 0.0032258 k( 28) = ( 0.3214286 0.1855769 -0.0000000), wk = 0.0032258 k( 29) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0032258 k( 30) = ( 0.3452381 0.1993233 -0.0000000), wk = 0.0032258 k( 31) = ( 0.3571429 0.2061965 -0.0000000), wk = 0.0032258 k( 32) = ( 0.3690476 0.2130697 -0.0000000), wk = 0.0032258 k( 33) = ( 0.3809524 0.2199430 -0.0000000), wk = 0.0032258 k( 34) = ( 0.3928571 0.2268162 -0.0000000), wk = 0.0032258 k( 35) = ( 0.4047619 0.2336894 -0.0000000), wk = 0.0032258 k( 36) = ( 0.4166667 0.2405626 -0.0000000), wk = 0.0032258 k( 37) = ( 0.4285714 0.2474358 -0.0000000), wk = 0.0032258 k( 38) = ( 0.4404762 0.2543090 -0.0000000), wk = 0.0032258 k( 39) = ( 0.4523810 0.2611823 -0.0000000), wk = 0.0032258 k( 40) = ( 0.4642857 0.2680555 -0.0000000), wk = 0.0032258 k( 41) = ( 0.4761905 0.2749287 -0.0000000), wk = 0.0032258 k( 42) = ( 0.4880952 0.2818019 -0.0000000), wk = 0.0032258 k( 43) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0032258 k( 44) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0032258 k( 45) = ( 0.4933333 0.3002221 -0.0000000), wk = 0.0032258 k( 46) = ( 0.4866667 0.3117692 -0.0000000), wk = 0.0032258 k( 47) = ( 0.4800000 0.3233162 -0.0000000), wk = 0.0032258 k( 48) = ( 0.4733333 0.3348632 -0.0000000), wk = 0.0032258 k( 49) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0032258 k( 50) = ( 0.4600000 0.3579572 -0.0000000), wk = 0.0032258 k( 51) = ( 0.4533333 0.3695042 -0.0000000), wk = 0.0032258 k( 52) = ( 0.4466667 0.3810512 -0.0000000), wk = 0.0032258 k( 53) = ( 0.4400000 0.3925982 -0.0000000), wk = 0.0032258 k( 54) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0032258 k( 55) = ( 0.4266667 0.4156922 -0.0000000), wk = 0.0032258 k( 56) = ( 0.4200000 0.4272392 -0.0000000), wk = 0.0032258 k( 57) = ( 0.4133333 0.4387862 -0.0000000), wk = 0.0032258 k( 58) = ( 0.4066667 0.4503332 -0.0000000), wk = 0.0032258 k( 59) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0032258 k( 60) = ( 0.3933333 0.4734272 -0.0000000), wk = 0.0032258 k( 61) = ( 0.3866667 0.4849742 -0.0000000), wk = 0.0032258 k( 62) = ( 0.3800000 0.4965212 -0.0000000), wk = 0.0032258 k( 63) = ( 0.3733333 0.5080682 -0.0000000), wk = 0.0032258 k( 64) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0032258 k( 65) = ( 0.3600000 0.5311622 -0.0000000), wk = 0.0032258 k( 66) = ( 0.3533333 0.5427092 -0.0000000), wk = 0.0032258 k( 67) = ( 0.3466667 0.5542563 -0.0000000), wk = 0.0032258 k( 68) = ( 0.3400000 0.5658033 -0.0000000), wk = 0.0032258 k( 69) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0032258 k( 70) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0032258 k( 71) = ( 0.3265306 0.5655676 -0.0000000), wk = 0.0032258 k( 72) = ( 0.3197279 0.5537850 -0.0000000), wk = 0.0032258 k( 73) = ( 0.3129252 0.5420023 -0.0000000), wk = 0.0032258 k( 74) = ( 0.3061224 0.5302196 -0.0000000), wk = 0.0032258 k( 75) = ( 0.2993197 0.5184370 -0.0000000), wk = 0.0032258 k( 76) = ( 0.2925170 0.5066543 -0.0000000), wk = 0.0032258 k( 77) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0032258 k( 78) = ( 0.2789116 0.4830890 -0.0000000), wk = 0.0032258 k( 79) = ( 0.2721088 0.4713063 -0.0000000), wk = 0.0032258 k( 80) = ( 0.2653061 0.4595237 -0.0000000), wk = 0.0032258 k( 81) = ( 0.2585034 0.4477410 -0.0000000), wk = 0.0032258 k( 82) = ( 0.2517007 0.4359584 -0.0000000), wk = 0.0032258 k( 83) = ( 0.2448980 0.4241757 -0.0000000), wk = 0.0032258 k( 84) = ( 0.2380952 0.4123931 -0.0000000), wk = 0.0032258 k( 85) = ( 0.2312925 0.4006104 -0.0000000), wk = 0.0032258 k( 86) = ( 0.2244898 0.3888277 -0.0000000), wk = 0.0032258 k( 87) = ( 0.2176871 0.3770451 -0.0000000), wk = 0.0032258 k( 88) = ( 0.2108843 0.3652624 -0.0000000), wk = 0.0032258 k( 89) = ( 0.2040816 0.3534798 -0.0000000), wk = 0.0032258 k( 90) = ( 0.1972789 0.3416971 -0.0000000), wk = 0.0032258 k( 91) = ( 0.1904762 0.3299144 -0.0000000), wk = 0.0032258 k( 92) = ( 0.1836735 0.3181318 -0.0000000), wk = 0.0032258 k( 93) = ( 0.1768707 0.3063491 -0.0000000), wk = 0.0032258 k( 94) = ( 0.1700680 0.2945665 -0.0000000), wk = 0.0032258 k( 95) = ( 0.1632653 0.2827838 -0.0000000), wk = 0.0032258 k( 96) = ( 0.1564626 0.2710012 -0.0000000), wk = 0.0032258 k( 97) = ( 0.1496599 0.2592185 -0.0000000), wk = 0.0032258 k( 98) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0032258 k( 99) = ( 0.1360544 0.2356532 -0.0000000), wk = 0.0032258 k( 100) = ( 0.1292517 0.2238705 -0.0000000), wk = 0.0032258 k( 101) = ( 0.1224490 0.2120879 -0.0000000), wk = 0.0032258 k( 102) = ( 0.1156463 0.2003052 -0.0000000), wk = 0.0032258 k( 103) = ( 0.1088435 0.1885225 -0.0000000), wk = 0.0032258 k( 104) = ( 0.1020408 0.1767399 -0.0000000), wk = 0.0032258 k( 105) = ( 0.0952381 0.1649572 -0.0000000), wk = 0.0032258 k( 106) = ( 0.0884354 0.1531746 -0.0000000), wk = 0.0032258 k( 107) = ( 0.0816327 0.1413919 -0.0000000), wk = 0.0032258 k( 108) = ( 0.0748299 0.1296092 -0.0000000), wk = 0.0032258 k( 109) = ( 0.0680272 0.1178266 -0.0000000), wk = 0.0032258 k( 110) = ( 0.0612245 0.1060439 -0.0000000), wk = 0.0032258 k( 111) = ( 0.0544218 0.0942613 -0.0000000), wk = 0.0032258 k( 112) = ( 0.0476191 0.0824786 -0.0000000), wk = 0.0032258 k( 113) = ( 0.0408163 0.0706960 -0.0000000), wk = 0.0032258 k( 114) = ( 0.0340136 0.0589133 -0.0000000), wk = 0.0032258 k( 115) = ( 0.0272109 0.0471306 -0.0000000), wk = 0.0032258 k( 116) = ( 0.0204082 0.0353480 -0.0000000), wk = 0.0032258 k( 117) = ( 0.0136054 0.0235653 -0.0000000), wk = 0.0032258 k( 118) = ( 0.0068027 0.0117827 -0.0000000), wk = 0.0032258 k( 119) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032258 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032258 k( 121) = ( 0.0000000 0.0000000 0.0138227), wk = 0.0032258 k( 122) = ( 0.0000000 0.0000000 0.0276454), wk = 0.0032258 k( 123) = ( 0.0000000 0.0000000 0.0414681), wk = 0.0032258 k( 124) = ( 0.0000000 0.0000000 0.0552909), wk = 0.0032258 k( 125) = ( 0.0000000 0.0000000 0.0691136), wk = 0.0032258 k( 126) = ( 0.0000000 0.0000000 0.0829363), wk = 0.0032258 k( 127) = ( 0.0000000 0.0000000 0.0967590), wk = 0.0032258 k( 128) = ( 0.0000000 0.0000000 0.1105817), wk = 0.0032258 k( 129) = ( 0.0000000 0.0000000 0.1244044), wk = 0.0032258 k( 130) = ( 0.0000000 0.0000000 0.1382272), wk = 0.0032258 k( 131) = ( 0.0000000 0.0000000 0.1520499), wk = 0.0032258 k( 132) = ( 0.0000000 0.0000000 0.1658726), wk = 0.0032258 k( 133) = ( 0.0000000 0.0000000 0.1796953), wk = 0.0032258 k( 134) = ( 0.0000000 0.0000000 0.1935180), wk = 0.0032258 k( 135) = ( 0.0000000 0.0000000 0.2073407), wk = 0.0032258 k( 136) = ( 0.0000000 0.0000000 0.2211635), wk = 0.0032258 k( 137) = ( 0.0000000 0.0000000 0.2349862), wk = 0.0032258 k( 138) = ( 0.0000000 0.0000000 0.2488089), wk = 0.0032258 k( 139) = ( 0.0000000 0.0000000 0.2626316), wk = 0.0032258 k( 140) = ( 0.0000000 0.0000000 0.2764543), wk = 0.0032258 k( 141) = ( 0.0000000 0.0000000 0.2902770), wk = 0.0032258 k( 142) = ( 0.0000000 0.0000000 0.3040997), wk = 0.0032258 k( 143) = ( 0.0000000 0.0000000 0.3179225), wk = 0.0032258 k( 144) = ( 0.0000000 0.0000000 0.3179225), wk = 0.0032258 k( 145) = ( 0.0119048 0.0068732 0.3179225), wk = 0.0032258 k( 146) = ( 0.0238095 0.0137464 0.3179225), wk = 0.0032258 k( 147) = ( 0.0357143 0.0206197 0.3179225), wk = 0.0032258 k( 148) = ( 0.0476191 0.0274929 0.3179225), wk = 0.0032258 k( 149) = ( 0.0595238 0.0343661 0.3179225), wk = 0.0032258 k( 150) = ( 0.0714286 0.0412393 0.3179225), wk = 0.0032258 k( 151) = ( 0.0833333 0.0481125 0.3179225), wk = 0.0032258 k( 152) = ( 0.0952381 0.0549857 0.3179225), wk = 0.0032258 k( 153) = ( 0.1071429 0.0618590 0.3179225), wk = 0.0032258 k( 154) = ( 0.1190476 0.0687322 0.3179225), wk = 0.0032258 k( 155) = ( 0.1309524 0.0756054 0.3179225), wk = 0.0032258 k( 156) = ( 0.1428571 0.0824786 0.3179225), wk = 0.0032258 k( 157) = ( 0.1547619 0.0893518 0.3179225), wk = 0.0032258 k( 158) = ( 0.1666667 0.0962250 0.3179225), wk = 0.0032258 k( 159) = ( 0.1785714 0.1030983 0.3179225), wk = 0.0032258 k( 160) = ( 0.1904762 0.1099715 0.3179225), wk = 0.0032258 k( 161) = ( 0.2023810 0.1168447 0.3179225), wk = 0.0032258 k( 162) = ( 0.2142857 0.1237179 0.3179225), wk = 0.0032258 k( 163) = ( 0.2261905 0.1305911 0.3179225), wk = 0.0032258 k( 164) = ( 0.2380952 0.1374644 0.3179225), wk = 0.0032258 k( 165) = ( 0.2500000 0.1443376 0.3179225), wk = 0.0032258 k( 166) = ( 0.2619048 0.1512108 0.3179225), wk = 0.0032258 k( 167) = ( 0.2738095 0.1580840 0.3179225), wk = 0.0032258 k( 168) = ( 0.2857143 0.1649572 0.3179225), wk = 0.0032258 k( 169) = ( 0.2976190 0.1718304 0.3179225), wk = 0.0032258 k( 170) = ( 0.3095238 0.1787037 0.3179225), wk = 0.0032258 k( 171) = ( 0.3214286 0.1855769 0.3179225), wk = 0.0032258 k( 172) = ( 0.3333333 0.1924501 0.3179225), wk = 0.0032258 k( 173) = ( 0.3452381 0.1993233 0.3179225), wk = 0.0032258 k( 174) = ( 0.3571429 0.2061965 0.3179225), wk = 0.0032258 k( 175) = ( 0.3690476 0.2130697 0.3179225), wk = 0.0032258 k( 176) = ( 0.3809524 0.2199430 0.3179225), wk = 0.0032258 k( 177) = ( 0.3928571 0.2268162 0.3179225), wk = 0.0032258 k( 178) = ( 0.4047619 0.2336894 0.3179225), wk = 0.0032258 k( 179) = ( 0.4166667 0.2405626 0.3179225), wk = 0.0032258 k( 180) = ( 0.4285714 0.2474358 0.3179225), wk = 0.0032258 k( 181) = ( 0.4404762 0.2543090 0.3179225), wk = 0.0032258 k( 182) = ( 0.4523810 0.2611823 0.3179225), wk = 0.0032258 k( 183) = ( 0.4642857 0.2680555 0.3179225), wk = 0.0032258 k( 184) = ( 0.4761905 0.2749287 0.3179225), wk = 0.0032258 k( 185) = ( 0.4880952 0.2818019 0.3179225), wk = 0.0032258 k( 186) = ( 0.5000000 0.2886751 0.3179225), wk = 0.0032258 k( 187) = ( 0.5000000 0.2886751 0.3179225), wk = 0.0032258 k( 188) = ( 0.4933333 0.3002221 0.3179225), wk = 0.0032258 k( 189) = ( 0.4866667 0.3117692 0.3179225), wk = 0.0032258 k( 190) = ( 0.4800000 0.3233162 0.3179225), wk = 0.0032258 k( 191) = ( 0.4733333 0.3348632 0.3179225), wk = 0.0032258 k( 192) = ( 0.4666667 0.3464102 0.3179225), wk = 0.0032258 k( 193) = ( 0.4600000 0.3579572 0.3179225), wk = 0.0032258 k( 194) = ( 0.4533333 0.3695042 0.3179225), wk = 0.0032258 k( 195) = ( 0.4466667 0.3810512 0.3179225), wk = 0.0032258 k( 196) = ( 0.4400000 0.3925982 0.3179225), wk = 0.0032258 k( 197) = ( 0.4333333 0.4041452 0.3179225), wk = 0.0032258 k( 198) = ( 0.4266667 0.4156922 0.3179225), wk = 0.0032258 k( 199) = ( 0.4200000 0.4272392 0.3179225), wk = 0.0032258 k( 200) = ( 0.4133333 0.4387862 0.3179225), wk = 0.0032258 k( 201) = ( 0.4066667 0.4503332 0.3179225), wk = 0.0032258 k( 202) = ( 0.4000000 0.4618802 0.3179225), wk = 0.0032258 k( 203) = ( 0.3933333 0.4734272 0.3179225), wk = 0.0032258 k( 204) = ( 0.3866667 0.4849742 0.3179225), wk = 0.0032258 k( 205) = ( 0.3800000 0.4965212 0.3179225), wk = 0.0032258 k( 206) = ( 0.3733333 0.5080682 0.3179225), wk = 0.0032258 k( 207) = ( 0.3666667 0.5196152 0.3179225), wk = 0.0032258 k( 208) = ( 0.3600000 0.5311622 0.3179225), wk = 0.0032258 k( 209) = ( 0.3533333 0.5427092 0.3179225), wk = 0.0032258 k( 210) = ( 0.3466667 0.5542563 0.3179225), wk = 0.0032258 k( 211) = ( 0.3400000 0.5658033 0.3179225), wk = 0.0032258 k( 212) = ( 0.3333333 0.5773503 0.3179225), wk = 0.0032258 k( 213) = ( 0.3333333 0.5773503 0.3179225), wk = 0.0032258 k( 214) = ( 0.3265306 0.5655676 0.3179225), wk = 0.0032258 k( 215) = ( 0.3197279 0.5537850 0.3179225), wk = 0.0032258 k( 216) = ( 0.3129252 0.5420023 0.3179225), wk = 0.0032258 k( 217) = ( 0.3061224 0.5302196 0.3179225), wk = 0.0032258 k( 218) = ( 0.2993197 0.5184370 0.3179225), wk = 0.0032258 k( 219) = ( 0.2925170 0.5066543 0.3179225), wk = 0.0032258 k( 220) = ( 0.2857143 0.4948717 0.3179225), wk = 0.0032258 k( 221) = ( 0.2789116 0.4830890 0.3179225), wk = 0.0032258 k( 222) = ( 0.2721088 0.4713063 0.3179225), wk = 0.0032258 k( 223) = ( 0.2653061 0.4595237 0.3179225), wk = 0.0032258 k( 224) = ( 0.2585034 0.4477410 0.3179225), wk = 0.0032258 k( 225) = ( 0.2517007 0.4359584 0.3179225), wk = 0.0032258 k( 226) = ( 0.2448980 0.4241757 0.3179225), wk = 0.0032258 k( 227) = ( 0.2380952 0.4123931 0.3179225), wk = 0.0032258 k( 228) = ( 0.2312925 0.4006104 0.3179225), wk = 0.0032258 k( 229) = ( 0.2244898 0.3888277 0.3179225), wk = 0.0032258 k( 230) = ( 0.2176871 0.3770451 0.3179225), wk = 0.0032258 k( 231) = ( 0.2108843 0.3652624 0.3179225), wk = 0.0032258 k( 232) = ( 0.2040816 0.3534798 0.3179225), wk = 0.0032258 k( 233) = ( 0.1972789 0.3416971 0.3179225), wk = 0.0032258 k( 234) = ( 0.1904762 0.3299144 0.3179225), wk = 0.0032258 k( 235) = ( 0.1836735 0.3181318 0.3179225), wk = 0.0032258 k( 236) = ( 0.1768707 0.3063491 0.3179225), wk = 0.0032258 k( 237) = ( 0.1700680 0.2945665 0.3179225), wk = 0.0032258 k( 238) = ( 0.1632653 0.2827838 0.3179225), wk = 0.0032258 k( 239) = ( 0.1564626 0.2710012 0.3179225), wk = 0.0032258 k( 240) = ( 0.1496599 0.2592185 0.3179225), wk = 0.0032258 k( 241) = ( 0.1428571 0.2474358 0.3179225), wk = 0.0032258 k( 242) = ( 0.1360544 0.2356532 0.3179225), wk = 0.0032258 k( 243) = ( 0.1292517 0.2238705 0.3179225), wk = 0.0032258 k( 244) = ( 0.1224490 0.2120879 0.3179225), wk = 0.0032258 k( 245) = ( 0.1156463 0.2003052 0.3179225), wk = 0.0032258 k( 246) = ( 0.1088435 0.1885225 0.3179225), wk = 0.0032258 k( 247) = ( 0.1020408 0.1767399 0.3179225), wk = 0.0032258 k( 248) = ( 0.0952381 0.1649572 0.3179225), wk = 0.0032258 k( 249) = ( 0.0884354 0.1531746 0.3179225), wk = 0.0032258 k( 250) = ( 0.0816327 0.1413919 0.3179225), wk = 0.0032258 k( 251) = ( 0.0748299 0.1296092 0.3179225), wk = 0.0032258 k( 252) = ( 0.0680272 0.1178266 0.3179225), wk = 0.0032258 k( 253) = ( 0.0612245 0.1060439 0.3179225), wk = 0.0032258 k( 254) = ( 0.0544218 0.0942613 0.3179225), wk = 0.0032258 k( 255) = ( 0.0476191 0.0824786 0.3179225), wk = 0.0032258 k( 256) = ( 0.0408163 0.0706960 0.3179225), wk = 0.0032258 k( 257) = ( 0.0340136 0.0589133 0.3179225), wk = 0.0032258 k( 258) = ( 0.0272109 0.0471306 0.3179225), wk = 0.0032258 k( 259) = ( 0.0204082 0.0353480 0.3179225), wk = 0.0032258 k( 260) = ( 0.0136054 0.0235653 0.3179225), wk = 0.0032258 k( 261) = ( 0.0068027 0.0117827 0.3179225), wk = 0.0032258 k( 262) = ( 0.0000000 0.0000000 0.3179225), wk = 0.0032258 k( 263) = ( 0.5000000 0.2886751 0.3179225), wk = 0.0032258 k( 264) = ( 0.5000000 0.2886751 0.3040997), wk = 0.0032258 k( 265) = ( 0.5000000 0.2886751 0.2902770), wk = 0.0032258 k( 266) = ( 0.5000000 0.2886751 0.2764543), wk = 0.0032258 k( 267) = ( 0.5000000 0.2886751 0.2626316), wk = 0.0032258 k( 268) = ( 0.5000000 0.2886751 0.2488089), wk = 0.0032258 k( 269) = ( 0.5000000 0.2886751 0.2349862), wk = 0.0032258 k( 270) = ( 0.5000000 0.2886751 0.2211635), wk = 0.0032258 k( 271) = ( 0.5000000 0.2886751 0.2073407), wk = 0.0032258 k( 272) = ( 0.5000000 0.2886751 0.1935180), wk = 0.0032258 k( 273) = ( 0.5000000 0.2886751 0.1796953), wk = 0.0032258 k( 274) = ( 0.5000000 0.2886751 0.1658726), wk = 0.0032258 k( 275) = ( 0.5000000 0.2886751 0.1520499), wk = 0.0032258 k( 276) = ( 0.5000000 0.2886751 0.1382272), wk = 0.0032258 k( 277) = ( 0.5000000 0.2886751 0.1244044), wk = 0.0032258 k( 278) = ( 0.5000000 0.2886751 0.1105817), wk = 0.0032258 k( 279) = ( 0.5000000 0.2886751 0.0967590), wk = 0.0032258 k( 280) = ( 0.5000000 0.2886751 0.0829363), wk = 0.0032258 k( 281) = ( 0.5000000 0.2886751 0.0691136), wk = 0.0032258 k( 282) = ( 0.5000000 0.2886751 0.0552909), wk = 0.0032258 k( 283) = ( 0.5000000 0.2886751 0.0414681), wk = 0.0032258 k( 284) = ( 0.5000000 0.2886751 0.0276454), wk = 0.0032258 k( 285) = ( 0.5000000 0.2886751 0.0138227), wk = 0.0032258 k( 286) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0032258 k( 287) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0032258 k( 288) = ( 0.3333333 0.5773503 0.0138227), wk = 0.0032258 k( 289) = ( 0.3333333 0.5773503 0.0276454), wk = 0.0032258 k( 290) = ( 0.3333333 0.5773503 0.0414681), wk = 0.0032258 k( 291) = ( 0.3333333 0.5773503 0.0552909), wk = 0.0032258 k( 292) = ( 0.3333333 0.5773503 0.0691136), wk = 0.0032258 k( 293) = ( 0.3333333 0.5773503 0.0829363), wk = 0.0032258 k( 294) = ( 0.3333333 0.5773503 0.0967590), wk = 0.0032258 k( 295) = ( 0.3333333 0.5773503 0.1105817), wk = 0.0032258 k( 296) = ( 0.3333333 0.5773503 0.1244044), wk = 0.0032258 k( 297) = ( 0.3333333 0.5773503 0.1382272), wk = 0.0032258 k( 298) = ( 0.3333333 0.5773503 0.1520499), wk = 0.0032258 k( 299) = ( 0.3333333 0.5773503 0.1658726), wk = 0.0032258 k( 300) = ( 0.3333333 0.5773503 0.1796953), wk = 0.0032258 k( 301) = ( 0.3333333 0.5773503 0.1935180), wk = 0.0032258 k( 302) = ( 0.3333333 0.5773503 0.2073407), wk = 0.0032258 k( 303) = ( 0.3333333 0.5773503 0.2211635), wk = 0.0032258 k( 304) = ( 0.3333333 0.5773503 0.2349862), wk = 0.0032258 k( 305) = ( 0.3333333 0.5773503 0.2488089), wk = 0.0032258 k( 306) = ( 0.3333333 0.5773503 0.2626316), wk = 0.0032258 k( 307) = ( 0.3333333 0.5773503 0.2764543), wk = 0.0032258 k( 308) = ( 0.3333333 0.5773503 0.2902770), wk = 0.0032258 k( 309) = ( 0.3333333 0.5773503 0.3040997), wk = 0.0032258 k( 310) = ( 0.3333333 0.5773503 0.3179225), wk = 0.0032258 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032258 k( 2) = ( 0.0119048 0.0000000 0.0000000), wk = 0.0032258 k( 3) = ( 0.0238095 0.0000000 0.0000000), wk = 0.0032258 k( 4) = ( 0.0357143 -0.0000000 -0.0000000), wk = 0.0032258 k( 5) = ( 0.0476191 -0.0000000 -0.0000000), wk = 0.0032258 k( 6) = ( 0.0595238 0.0000000 -0.0000000), wk = 0.0032258 k( 7) = ( 0.0714286 -0.0000000 -0.0000000), wk = 0.0032258 k( 8) = ( 0.0833333 -0.0000000 -0.0000000), wk = 0.0032258 k( 9) = ( 0.0952381 -0.0000000 -0.0000000), wk = 0.0032258 k( 10) = ( 0.1071429 -0.0000000 0.0000000), wk = 0.0032258 k( 11) = ( 0.1190476 0.0000000 -0.0000000), wk = 0.0032258 k( 12) = ( 0.1309524 0.0000000 -0.0000000), wk = 0.0032258 k( 13) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0032258 k( 14) = ( 0.1547619 -0.0000000 -0.0000000), wk = 0.0032258 k( 15) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0032258 k( 16) = ( 0.1785714 -0.0000000 -0.0000000), wk = 0.0032258 k( 17) = ( 0.1904762 -0.0000000 -0.0000000), wk = 0.0032258 k( 18) = ( 0.2023810 -0.0000000 -0.0000000), wk = 0.0032258 k( 19) = ( 0.2142857 -0.0000000 -0.0000000), wk = 0.0032258 k( 20) = ( 0.2261905 -0.0000000 -0.0000000), wk = 0.0032258 k( 21) = ( 0.2380952 0.0000000 -0.0000000), wk = 0.0032258 k( 22) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0032258 k( 23) = ( 0.2619048 0.0000000 -0.0000000), wk = 0.0032258 k( 24) = ( 0.2738095 -0.0000000 -0.0000000), wk = 0.0032258 k( 25) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0032258 k( 26) = ( 0.2976190 -0.0000000 -0.0000000), wk = 0.0032258 k( 27) = ( 0.3095238 -0.0000000 -0.0000000), wk = 0.0032258 k( 28) = ( 0.3214286 0.0000000 -0.0000000), wk = 0.0032258 k( 29) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0032258 k( 30) = ( 0.3452381 -0.0000000 -0.0000000), wk = 0.0032258 k( 31) = ( 0.3571429 -0.0000000 -0.0000000), wk = 0.0032258 k( 32) = ( 0.3690476 0.0000000 0.0000000), wk = 0.0032258 k( 33) = ( 0.3809524 -0.0000000 -0.0000000), wk = 0.0032258 k( 34) = ( 0.3928571 -0.0000000 -0.0000000), wk = 0.0032258 k( 35) = ( 0.4047619 -0.0000000 -0.0000000), wk = 0.0032258 k( 36) = ( 0.4166667 -0.0000000 0.0000000), wk = 0.0032258 k( 37) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0032258 k( 38) = ( 0.4404762 -0.0000000 -0.0000000), wk = 0.0032258 k( 39) = ( 0.4523810 0.0000000 -0.0000000), wk = 0.0032258 k( 40) = ( 0.4642857 -0.0000000 0.0000000), wk = 0.0032258 k( 41) = ( 0.4761905 0.0000000 -0.0000000), wk = 0.0032258 k( 42) = ( 0.4880952 0.0000000 -0.0000000), wk = 0.0032258 k( 43) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0032258 k( 44) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0032258 k( 45) = ( 0.4933333 0.0133333 -0.0000000), wk = 0.0032258 k( 46) = ( 0.4866667 0.0266667 -0.0000000), wk = 0.0032258 k( 47) = ( 0.4800000 0.0400000 0.0000000), wk = 0.0032258 k( 48) = ( 0.4733333 0.0533333 -0.0000000), wk = 0.0032258 k( 49) = ( 0.4666667 0.0666667 -0.0000000), wk = 0.0032258 k( 50) = ( 0.4600000 0.0800000 -0.0000000), wk = 0.0032258 k( 51) = ( 0.4533333 0.0933333 -0.0000000), wk = 0.0032258 k( 52) = ( 0.4466667 0.1066667 -0.0000000), wk = 0.0032258 k( 53) = ( 0.4400000 0.1200000 -0.0000000), wk = 0.0032258 k( 54) = ( 0.4333333 0.1333333 -0.0000000), wk = 0.0032258 k( 55) = ( 0.4266667 0.1466667 -0.0000000), wk = 0.0032258 k( 56) = ( 0.4200000 0.1600000 -0.0000000), wk = 0.0032258 k( 57) = ( 0.4133333 0.1733333 0.0000000), wk = 0.0032258 k( 58) = ( 0.4066667 0.1866667 0.0000000), wk = 0.0032258 k( 59) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0032258 k( 60) = ( 0.3933333 0.2133333 -0.0000000), wk = 0.0032258 k( 61) = ( 0.3866667 0.2266667 0.0000000), wk = 0.0032258 k( 62) = ( 0.3800000 0.2400000 -0.0000000), wk = 0.0032258 k( 63) = ( 0.3733333 0.2533333 -0.0000000), wk = 0.0032258 k( 64) = ( 0.3666667 0.2666667 0.0000000), wk = 0.0032258 k( 65) = ( 0.3600000 0.2800000 -0.0000000), wk = 0.0032258 k( 66) = ( 0.3533333 0.2933333 0.0000000), wk = 0.0032258 k( 67) = ( 0.3466667 0.3066667 0.0000000), wk = 0.0032258 k( 68) = ( 0.3400000 0.3200000 0.0000000), wk = 0.0032258 k( 69) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0032258 k( 70) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0032258 k( 71) = ( 0.3265306 0.3265306 -0.0000000), wk = 0.0032258 k( 72) = ( 0.3197279 0.3197279 0.0000000), wk = 0.0032258 k( 73) = ( 0.3129252 0.3129252 0.0000000), wk = 0.0032258 k( 74) = ( 0.3061224 0.3061224 -0.0000000), wk = 0.0032258 k( 75) = ( 0.2993197 0.2993197 0.0000000), wk = 0.0032258 k( 76) = ( 0.2925170 0.2925170 -0.0000000), wk = 0.0032258 k( 77) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0032258 k( 78) = ( 0.2789116 0.2789116 -0.0000000), wk = 0.0032258 k( 79) = ( 0.2721088 0.2721088 -0.0000000), wk = 0.0032258 k( 80) = ( 0.2653061 0.2653061 -0.0000000), wk = 0.0032258 k( 81) = ( 0.2585034 0.2585034 0.0000000), wk = 0.0032258 k( 82) = ( 0.2517007 0.2517007 0.0000000), wk = 0.0032258 k( 83) = ( 0.2448980 0.2448980 -0.0000000), wk = 0.0032258 k( 84) = ( 0.2380952 0.2380952 -0.0000000), wk = 0.0032258 k( 85) = ( 0.2312925 0.2312925 0.0000000), wk = 0.0032258 k( 86) = ( 0.2244898 0.2244898 -0.0000000), wk = 0.0032258 k( 87) = ( 0.2176871 0.2176871 -0.0000000), wk = 0.0032258 k( 88) = ( 0.2108843 0.2108843 0.0000000), wk = 0.0032258 k( 89) = ( 0.2040816 0.2040816 0.0000000), wk = 0.0032258 k( 90) = ( 0.1972789 0.1972789 -0.0000000), wk = 0.0032258 k( 91) = ( 0.1904762 0.1904762 0.0000000), wk = 0.0032258 k( 92) = ( 0.1836735 0.1836735 0.0000000), wk = 0.0032258 k( 93) = ( 0.1768707 0.1768707 -0.0000000), wk = 0.0032258 k( 94) = ( 0.1700680 0.1700680 0.0000000), wk = 0.0032258 k( 95) = ( 0.1632653 0.1632653 0.0000000), wk = 0.0032258 k( 96) = ( 0.1564626 0.1564626 -0.0000000), wk = 0.0032258 k( 97) = ( 0.1496599 0.1496599 -0.0000000), wk = 0.0032258 k( 98) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0032258 k( 99) = ( 0.1360544 0.1360544 -0.0000000), wk = 0.0032258 k( 100) = ( 0.1292517 0.1292517 0.0000000), wk = 0.0032258 k( 101) = ( 0.1224490 0.1224490 -0.0000000), wk = 0.0032258 k( 102) = ( 0.1156463 0.1156463 0.0000000), wk = 0.0032258 k( 103) = ( 0.1088435 0.1088435 0.0000000), wk = 0.0032258 k( 104) = ( 0.1020408 0.1020408 0.0000000), wk = 0.0032258 k( 105) = ( 0.0952381 0.0952381 -0.0000000), wk = 0.0032258 k( 106) = ( 0.0884354 0.0884354 0.0000000), wk = 0.0032258 k( 107) = ( 0.0816327 0.0816327 -0.0000000), wk = 0.0032258 k( 108) = ( 0.0748299 0.0748299 -0.0000000), wk = 0.0032258 k( 109) = ( 0.0680272 0.0680272 -0.0000000), wk = 0.0032258 k( 110) = ( 0.0612245 0.0612245 -0.0000000), wk = 0.0032258 k( 111) = ( 0.0544218 0.0544218 0.0000000), wk = 0.0032258 k( 112) = ( 0.0476191 0.0476191 -0.0000000), wk = 0.0032258 k( 113) = ( 0.0408163 0.0408163 0.0000000), wk = 0.0032258 k( 114) = ( 0.0340136 0.0340136 -0.0000000), wk = 0.0032258 k( 115) = ( 0.0272109 0.0272109 0.0000000), wk = 0.0032258 k( 116) = ( 0.0204082 0.0204082 0.0000000), wk = 0.0032258 k( 117) = ( 0.0136054 0.0136054 0.0000000), wk = 0.0032258 k( 118) = ( 0.0068027 0.0068027 0.0000000), wk = 0.0032258 k( 119) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032258 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032258 k( 121) = ( 0.0000000 0.0000000 0.0217391), wk = 0.0032258 k( 122) = ( 0.0000000 0.0000000 0.0434783), wk = 0.0032258 k( 123) = ( 0.0000000 0.0000000 0.0652174), wk = 0.0032258 k( 124) = ( 0.0000000 0.0000000 0.0869565), wk = 0.0032258 k( 125) = ( 0.0000000 0.0000000 0.1086956), wk = 0.0032258 k( 126) = ( 0.0000000 0.0000000 0.1304348), wk = 0.0032258 k( 127) = ( 0.0000000 0.0000000 0.1521739), wk = 0.0032258 k( 128) = ( 0.0000000 0.0000000 0.1739130), wk = 0.0032258 k( 129) = ( 0.0000000 0.0000000 0.1956522), wk = 0.0032258 k( 130) = ( 0.0000000 0.0000000 0.2173913), wk = 0.0032258 k( 131) = ( 0.0000000 0.0000000 0.2391304), wk = 0.0032258 k( 132) = ( 0.0000000 0.0000000 0.2608696), wk = 0.0032258 k( 133) = ( 0.0000000 0.0000000 0.2826087), wk = 0.0032258 k( 134) = ( 0.0000000 0.0000000 0.3043478), wk = 0.0032258 k( 135) = ( 0.0000000 0.0000000 0.3260870), wk = 0.0032258 k( 136) = ( 0.0000000 0.0000000 0.3478261), wk = 0.0032258 k( 137) = ( 0.0000000 0.0000000 0.3695652), wk = 0.0032258 k( 138) = ( 0.0000000 0.0000000 0.3913044), wk = 0.0032258 k( 139) = ( 0.0000000 0.0000000 0.4130435), wk = 0.0032258 k( 140) = ( 0.0000000 0.0000000 0.4347826), wk = 0.0032258 k( 141) = ( 0.0000000 0.0000000 0.4565217), wk = 0.0032258 k( 142) = ( 0.0000000 0.0000000 0.4782609), wk = 0.0032258 k( 143) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032258 k( 144) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032258 k( 145) = ( 0.0119048 0.0000000 0.5000000), wk = 0.0032258 k( 146) = ( 0.0238095 0.0000000 0.5000000), wk = 0.0032258 k( 147) = ( 0.0357143 -0.0000000 0.5000000), wk = 0.0032258 k( 148) = ( 0.0476191 -0.0000000 0.5000000), wk = 0.0032258 k( 149) = ( 0.0595238 0.0000000 0.5000000), wk = 0.0032258 k( 150) = ( 0.0714286 -0.0000000 0.5000000), wk = 0.0032258 k( 151) = ( 0.0833333 -0.0000000 0.5000000), wk = 0.0032258 k( 152) = ( 0.0952381 -0.0000000 0.5000000), wk = 0.0032258 k( 153) = ( 0.1071429 -0.0000000 0.5000000), wk = 0.0032258 k( 154) = ( 0.1190476 0.0000000 0.5000000), wk = 0.0032258 k( 155) = ( 0.1309524 0.0000000 0.5000000), wk = 0.0032258 k( 156) = ( 0.1428571 -0.0000000 0.5000000), wk = 0.0032258 k( 157) = ( 0.1547619 -0.0000000 0.5000000), wk = 0.0032258 k( 158) = ( 0.1666667 -0.0000000 0.5000000), wk = 0.0032258 k( 159) = ( 0.1785714 -0.0000000 0.5000000), wk = 0.0032258 k( 160) = ( 0.1904762 -0.0000000 0.5000000), wk = 0.0032258 k( 161) = ( 0.2023810 -0.0000000 0.5000000), wk = 0.0032258 k( 162) = ( 0.2142857 -0.0000000 0.5000000), wk = 0.0032258 k( 163) = ( 0.2261905 -0.0000000 0.5000000), wk = 0.0032258 k( 164) = ( 0.2380952 0.0000000 0.5000000), wk = 0.0032258 k( 165) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0032258 k( 166) = ( 0.2619048 0.0000000 0.5000000), wk = 0.0032258 k( 167) = ( 0.2738095 -0.0000000 0.5000000), wk = 0.0032258 k( 168) = ( 0.2857143 -0.0000000 0.5000000), wk = 0.0032258 k( 169) = ( 0.2976190 -0.0000000 0.5000000), wk = 0.0032258 k( 170) = ( 0.3095238 -0.0000000 0.5000000), wk = 0.0032258 k( 171) = ( 0.3214286 0.0000000 0.5000000), wk = 0.0032258 k( 172) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0032258 k( 173) = ( 0.3452381 -0.0000000 0.5000000), wk = 0.0032258 k( 174) = ( 0.3571429 -0.0000000 0.5000000), wk = 0.0032258 k( 175) = ( 0.3690476 0.0000000 0.5000000), wk = 0.0032258 k( 176) = ( 0.3809524 -0.0000000 0.5000000), wk = 0.0032258 k( 177) = ( 0.3928571 -0.0000000 0.5000000), wk = 0.0032258 k( 178) = ( 0.4047619 -0.0000000 0.5000000), wk = 0.0032258 k( 179) = ( 0.4166667 -0.0000000 0.5000000), wk = 0.0032258 k( 180) = ( 0.4285714 -0.0000000 0.5000000), wk = 0.0032258 k( 181) = ( 0.4404762 -0.0000000 0.5000000), wk = 0.0032258 k( 182) = ( 0.4523810 0.0000000 0.5000000), wk = 0.0032258 k( 183) = ( 0.4642857 -0.0000000 0.5000000), wk = 0.0032258 k( 184) = ( 0.4761905 0.0000000 0.5000000), wk = 0.0032258 k( 185) = ( 0.4880952 0.0000000 0.5000000), wk = 0.0032258 k( 186) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0032258 k( 187) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0032258 k( 188) = ( 0.4933333 0.0133333 0.5000000), wk = 0.0032258 k( 189) = ( 0.4866667 0.0266667 0.5000000), wk = 0.0032258 k( 190) = ( 0.4800000 0.0400000 0.5000000), wk = 0.0032258 k( 191) = ( 0.4733333 0.0533333 0.5000000), wk = 0.0032258 k( 192) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0032258 k( 193) = ( 0.4600000 0.0800000 0.5000000), wk = 0.0032258 k( 194) = ( 0.4533333 0.0933333 0.5000000), wk = 0.0032258 k( 195) = ( 0.4466667 0.1066667 0.5000000), wk = 0.0032258 k( 196) = ( 0.4400000 0.1200000 0.5000000), wk = 0.0032258 k( 197) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0032258 k( 198) = ( 0.4266667 0.1466667 0.5000000), wk = 0.0032258 k( 199) = ( 0.4200000 0.1600000 0.5000000), wk = 0.0032258 k( 200) = ( 0.4133333 0.1733333 0.5000000), wk = 0.0032258 k( 201) = ( 0.4066667 0.1866667 0.5000000), wk = 0.0032258 k( 202) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0032258 k( 203) = ( 0.3933333 0.2133333 0.5000000), wk = 0.0032258 k( 204) = ( 0.3866667 0.2266667 0.5000000), wk = 0.0032258 k( 205) = ( 0.3800000 0.2400000 0.5000000), wk = 0.0032258 k( 206) = ( 0.3733333 0.2533333 0.5000000), wk = 0.0032258 k( 207) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0032258 k( 208) = ( 0.3600000 0.2800000 0.5000000), wk = 0.0032258 k( 209) = ( 0.3533333 0.2933333 0.5000000), wk = 0.0032258 k( 210) = ( 0.3466667 0.3066667 0.5000000), wk = 0.0032258 k( 211) = ( 0.3400000 0.3200000 0.5000000), wk = 0.0032258 k( 212) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032258 k( 213) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032258 k( 214) = ( 0.3265306 0.3265306 0.5000000), wk = 0.0032258 k( 215) = ( 0.3197279 0.3197279 0.5000000), wk = 0.0032258 k( 216) = ( 0.3129252 0.3129252 0.5000000), wk = 0.0032258 k( 217) = ( 0.3061224 0.3061224 0.5000000), wk = 0.0032258 k( 218) = ( 0.2993197 0.2993197 0.5000000), wk = 0.0032258 k( 219) = ( 0.2925170 0.2925170 0.5000000), wk = 0.0032258 k( 220) = ( 0.2857143 0.2857143 0.5000000), wk = 0.0032258 k( 221) = ( 0.2789116 0.2789116 0.5000000), wk = 0.0032258 k( 222) = ( 0.2721088 0.2721088 0.5000000), wk = 0.0032258 k( 223) = ( 0.2653061 0.2653061 0.5000000), wk = 0.0032258 k( 224) = ( 0.2585034 0.2585034 0.5000000), wk = 0.0032258 k( 225) = ( 0.2517007 0.2517007 0.5000000), wk = 0.0032258 k( 226) = ( 0.2448980 0.2448980 0.5000000), wk = 0.0032258 k( 227) = ( 0.2380952 0.2380952 0.5000000), wk = 0.0032258 k( 228) = ( 0.2312925 0.2312925 0.5000000), wk = 0.0032258 k( 229) = ( 0.2244898 0.2244898 0.5000000), wk = 0.0032258 k( 230) = ( 0.2176871 0.2176871 0.5000000), wk = 0.0032258 k( 231) = ( 0.2108843 0.2108843 0.5000000), wk = 0.0032258 k( 232) = ( 0.2040816 0.2040816 0.5000000), wk = 0.0032258 k( 233) = ( 0.1972789 0.1972789 0.5000000), wk = 0.0032258 k( 234) = ( 0.1904762 0.1904762 0.5000000), wk = 0.0032258 k( 235) = ( 0.1836735 0.1836735 0.5000000), wk = 0.0032258 k( 236) = ( 0.1768707 0.1768707 0.5000000), wk = 0.0032258 k( 237) = ( 0.1700680 0.1700680 0.5000000), wk = 0.0032258 k( 238) = ( 0.1632653 0.1632653 0.5000000), wk = 0.0032258 k( 239) = ( 0.1564626 0.1564626 0.5000000), wk = 0.0032258 k( 240) = ( 0.1496599 0.1496599 0.5000000), wk = 0.0032258 k( 241) = ( 0.1428571 0.1428571 0.5000000), wk = 0.0032258 k( 242) = ( 0.1360544 0.1360544 0.5000000), wk = 0.0032258 k( 243) = ( 0.1292517 0.1292517 0.5000000), wk = 0.0032258 k( 244) = ( 0.1224490 0.1224490 0.5000000), wk = 0.0032258 k( 245) = ( 0.1156463 0.1156463 0.5000000), wk = 0.0032258 k( 246) = ( 0.1088435 0.1088435 0.5000000), wk = 0.0032258 k( 247) = ( 0.1020408 0.1020408 0.5000000), wk = 0.0032258 k( 248) = ( 0.0952381 0.0952381 0.5000000), wk = 0.0032258 k( 249) = ( 0.0884354 0.0884354 0.5000000), wk = 0.0032258 k( 250) = ( 0.0816327 0.0816327 0.5000000), wk = 0.0032258 k( 251) = ( 0.0748299 0.0748299 0.5000000), wk = 0.0032258 k( 252) = ( 0.0680272 0.0680272 0.5000000), wk = 0.0032258 k( 253) = ( 0.0612245 0.0612245 0.5000000), wk = 0.0032258 k( 254) = ( 0.0544218 0.0544218 0.5000000), wk = 0.0032258 k( 255) = ( 0.0476191 0.0476191 0.5000000), wk = 0.0032258 k( 256) = ( 0.0408163 0.0408163 0.5000000), wk = 0.0032258 k( 257) = ( 0.0340136 0.0340136 0.5000000), wk = 0.0032258 k( 258) = ( 0.0272109 0.0272109 0.5000000), wk = 0.0032258 k( 259) = ( 0.0204082 0.0204082 0.5000000), wk = 0.0032258 k( 260) = ( 0.0136054 0.0136054 0.5000000), wk = 0.0032258 k( 261) = ( 0.0068027 0.0068027 0.5000000), wk = 0.0032258 k( 262) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032258 k( 263) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0032258 k( 264) = ( 0.5000000 -0.0000000 0.4782609), wk = 0.0032258 k( 265) = ( 0.5000000 -0.0000000 0.4565217), wk = 0.0032258 k( 266) = ( 0.5000000 -0.0000000 0.4347826), wk = 0.0032258 k( 267) = ( 0.5000000 -0.0000000 0.4130435), wk = 0.0032258 k( 268) = ( 0.5000000 -0.0000000 0.3913043), wk = 0.0032258 k( 269) = ( 0.5000000 -0.0000000 0.3695652), wk = 0.0032258 k( 270) = ( 0.5000000 -0.0000000 0.3478261), wk = 0.0032258 k( 271) = ( 0.5000000 -0.0000000 0.3260870), wk = 0.0032258 k( 272) = ( 0.5000000 -0.0000000 0.3043478), wk = 0.0032258 k( 273) = ( 0.5000000 -0.0000000 0.2826087), wk = 0.0032258 k( 274) = ( 0.5000000 -0.0000000 0.2608696), wk = 0.0032258 k( 275) = ( 0.5000000 -0.0000000 0.2391304), wk = 0.0032258 k( 276) = ( 0.5000000 -0.0000000 0.2173913), wk = 0.0032258 k( 277) = ( 0.5000000 -0.0000000 0.1956522), wk = 0.0032258 k( 278) = ( 0.5000000 -0.0000000 0.1739130), wk = 0.0032258 k( 279) = ( 0.5000000 -0.0000000 0.1521739), wk = 0.0032258 k( 280) = ( 0.5000000 -0.0000000 0.1304348), wk = 0.0032258 k( 281) = ( 0.5000000 -0.0000000 0.1086956), wk = 0.0032258 k( 282) = ( 0.5000000 -0.0000000 0.0869565), wk = 0.0032258 k( 283) = ( 0.5000000 -0.0000000 0.0652174), wk = 0.0032258 k( 284) = ( 0.5000000 -0.0000000 0.0434783), wk = 0.0032258 k( 285) = ( 0.5000000 -0.0000000 0.0217391), wk = 0.0032258 k( 286) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0032258 k( 287) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0032258 k( 288) = ( 0.3333333 0.3333333 0.0217391), wk = 0.0032258 k( 289) = ( 0.3333333 0.3333333 0.0434783), wk = 0.0032258 k( 290) = ( 0.3333333 0.3333333 0.0652174), wk = 0.0032258 k( 291) = ( 0.3333333 0.3333333 0.0869565), wk = 0.0032258 k( 292) = ( 0.3333333 0.3333333 0.1086956), wk = 0.0032258 k( 293) = ( 0.3333333 0.3333333 0.1304348), wk = 0.0032258 k( 294) = ( 0.3333333 0.3333333 0.1521739), wk = 0.0032258 k( 295) = ( 0.3333333 0.3333333 0.1739130), wk = 0.0032258 k( 296) = ( 0.3333333 0.3333333 0.1956522), wk = 0.0032258 k( 297) = ( 0.3333333 0.3333333 0.2173913), wk = 0.0032258 k( 298) = ( 0.3333333 0.3333333 0.2391304), wk = 0.0032258 k( 299) = ( 0.3333333 0.3333333 0.2608696), wk = 0.0032258 k( 300) = ( 0.3333333 0.3333333 0.2826087), wk = 0.0032258 k( 301) = ( 0.3333333 0.3333333 0.3043478), wk = 0.0032258 k( 302) = ( 0.3333333 0.3333333 0.3260870), wk = 0.0032258 k( 303) = ( 0.3333333 0.3333333 0.3478261), wk = 0.0032258 k( 304) = ( 0.3333333 0.3333333 0.3695652), wk = 0.0032258 k( 305) = ( 0.3333333 0.3333333 0.3913044), wk = 0.0032258 k( 306) = ( 0.3333333 0.3333333 0.4130435), wk = 0.0032258 k( 307) = ( 0.3333333 0.3333333 0.4347826), wk = 0.0032258 k( 308) = ( 0.3333333 0.3333333 0.4565217), wk = 0.0032258 k( 309) = ( 0.3333333 0.3333333 0.4782609), wk = 0.0032258 k( 310) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032258 Dense grid: 40399 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 214, 26) NL pseudopotentials 0.08 Mb ( 107, 48) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 843) G-vector shells 0.00 Mb ( 432) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 214, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) The potential is recalculated from file : ./BiTeI.save/charge-density.dat Starting wfc are 24 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 37.4 secs Computing kpt #: 2 total cpu time spent up to now is 38.1 secs Computing kpt #: 3 total cpu time spent up to now is 38.7 secs Computing kpt #: 4 total cpu time spent up to now is 39.4 secs Computing kpt #: 5 total cpu time spent up to now is 40.0 secs Computing kpt #: 6 total cpu time spent up to now is 40.6 secs Computing kpt #: 7 total cpu time spent up to now is 41.3 secs Computing kpt #: 8 total cpu time spent up to now is 41.9 secs Computing kpt #: 9 total cpu time spent up to now is 42.6 secs Computing kpt #: 10 total cpu time spent up to now is 43.2 secs Computing kpt #: 11 total cpu time spent up to now is 43.8 secs Computing kpt #: 12 total cpu time spent up to now is 44.4 secs Computing kpt #: 13 total cpu time spent up to now is 45.0 secs Computing kpt #: 14 total cpu time spent up to now is 45.6 secs Computing kpt #: 15 total cpu time spent up to now is 46.1 secs Computing kpt #: 16 total cpu time spent up to now is 46.7 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 47.9 secs Computing kpt #: 19 total cpu time spent up to now is 48.4 secs Computing kpt #: 20 total cpu time spent up to now is 49.0 secs Computing kpt #: 21 total cpu time spent up to now is 49.5 secs Computing kpt #: 22 total cpu time spent up to now is 50.0 secs Computing kpt #: 23 total cpu time spent up to now is 50.6 secs Computing kpt #: 24 total cpu time spent up to now is 51.2 secs Computing kpt #: 25 total cpu time spent up to now is 52.1 secs Computing kpt #: 26 total cpu time spent up to now is 52.6 secs Computing kpt #: 27 total cpu time spent up to now is 53.4 secs Computing kpt #: 28 total cpu time spent up to now is 53.9 secs Computing kpt #: 29 total cpu time spent up to now is 55.0 secs Computing kpt #: 30 total cpu time spent up to now is 55.5 secs Computing kpt #: 31 total cpu time spent up to now is 55.9 secs Computing kpt #: 32 total cpu time spent up to now is 56.6 secs Computing kpt #: 33 total cpu time spent up to now is 57.2 secs Computing kpt #: 34 total cpu time spent up to now is 57.6 secs Computing kpt #: 35 total cpu time spent up to now is 58.1 secs Computing kpt #: 36 total cpu time spent up to now is 58.6 secs Computing kpt #: 37 total cpu time spent up to now is 59.4 secs Computing kpt #: 38 total cpu time spent up to now is 59.8 secs Computing kpt #: 39 total cpu time spent up to now is 60.3 secs Computing kpt #: 40 total cpu time spent up to now is 60.9 secs Computing kpt #: 41 total cpu time spent up to now is 61.3 secs Computing kpt #: 42 total cpu time spent up to now is 62.1 secs Computing kpt #: 43 total cpu time spent up to now is 62.7 secs Computing kpt #: 44 total cpu time spent up to now is 63.2 secs Computing kpt #: 45 total cpu time spent up to now is 63.8 secs Computing kpt #: 46 total cpu time spent up to now is 65.1 secs Computing kpt #: 47 total cpu time spent up to now is 65.8 secs Computing kpt #: 48 total cpu time spent up to now is 66.8 secs Computing kpt #: 49 total cpu time spent up to now is 67.4 secs Computing kpt #: 50 total cpu time spent up to now is 67.9 secs Computing kpt #: 51 total cpu time spent up to now is 68.3 secs Computing kpt #: 52 total cpu time spent up to now is 68.7 secs Computing kpt #: 53 total cpu time spent up to now is 69.2 secs Computing kpt #: 54 total cpu time spent up to now is 69.6 secs Computing kpt #: 55 total cpu time spent up to now is 70.0 secs Computing kpt #: 56 total cpu time spent up to now is 70.4 secs Computing kpt #: 57 total cpu time spent up to now is 70.9 secs Computing kpt #: 58 total cpu time spent up to now is 71.3 secs Computing kpt #: 59 total cpu time spent up to now is 71.8 secs Computing kpt #: 60 total cpu time spent up to now is 72.3 secs Computing kpt #: 61 total cpu time spent up to now is 72.9 secs Computing kpt #: 62 total cpu time spent up to now is 73.5 secs Computing kpt #: 63 total cpu time spent up to now is 74.1 secs Computing kpt #: 64 total cpu time spent up to now is 74.7 secs Computing kpt #: 65 total cpu time spent up to now is 75.3 secs Computing kpt #: 66 total cpu time spent up to now is 76.0 secs Computing kpt #: 67 total cpu time spent up to now is 76.7 secs Computing kpt #: 68 total cpu time spent up to now is 77.4 secs Computing kpt #: 69 total cpu time spent up to now is 78.3 secs Computing kpt #: 70 total cpu time spent up to now is 79.5 secs Computing kpt #: 71 total cpu time spent up to now is 80.4 secs Computing kpt #: 72 total cpu time spent up to now is 81.1 secs Computing kpt #: 73 total cpu time spent up to now is 81.9 secs Computing kpt #: 74 total cpu time spent up to now is 82.7 secs Computing kpt #: 75 total cpu time spent up to now is 83.4 secs Computing kpt #: 76 total cpu time spent up to now is 84.1 secs Computing kpt #: 77 total cpu time spent up to now is 84.9 secs Computing kpt #: 78 total cpu time spent up to now is 85.6 secs Computing kpt #: 79 total cpu time spent up to now is 86.2 secs Computing kpt #: 80 total cpu time spent up to now is 86.9 secs Computing kpt #: 81 total cpu time spent up to now is 87.6 secs Computing kpt #: 82 total cpu time spent up to now is 88.4 secs Computing kpt #: 83 total cpu time spent up to now is 89.2 secs Computing kpt #: 84 total cpu time spent up to now is 89.8 secs Computing kpt #: 85 total cpu time spent up to now is 90.5 secs Computing kpt #: 86 total cpu time spent up to now is 91.1 secs Computing kpt #: 87 total cpu time spent up to now is 91.8 secs Computing kpt #: 88 total cpu time spent up to now is 92.4 secs Computing kpt #: 89 total cpu time spent up to now is 93.2 secs Computing kpt #: 90 total cpu time spent up to now is 93.8 secs Computing kpt #: 91 total cpu time spent up to now is 94.6 secs Computing kpt #: 92 total cpu time spent up to now is 95.7 secs Computing kpt #: 93 total cpu time spent up to now is 96.4 secs Computing kpt #: 94 total cpu time spent up to now is 97.3 secs Computing kpt #: 95 total cpu time spent up to now is 98.1 secs Computing kpt #: 96 total cpu time spent up to now is 99.2 secs Computing kpt #: 97 total cpu time spent up to now is 100.5 secs Computing kpt #: 98 total cpu time spent up to now is 101.5 secs Computing kpt #: 99 total cpu time spent up to now is 102.6 secs Computing kpt #: 100 total cpu time spent up to now is 103.2 secs Computing kpt #: 101 total cpu time spent up to now is 103.8 secs Computing kpt #: 102 total cpu time spent up to now is 104.4 secs Computing kpt #: 103 total cpu time spent up to now is 105.1 secs Computing kpt #: 104 total cpu time spent up to now is 105.9 secs Computing kpt #: 105 total cpu time spent up to now is 106.6 secs Computing kpt #: 106 total cpu time spent up to now is 107.4 secs Computing kpt #: 107 total cpu time spent up to now is 108.1 secs Computing kpt #: 108 total cpu time spent up to now is 108.8 secs Computing kpt #: 109 total cpu time spent up to now is 109.6 secs Computing kpt #: 110 total cpu time spent up to now is 110.2 secs Computing kpt #: 111 total cpu time spent up to now is 110.9 secs Computing kpt #: 112 total cpu time spent up to now is 111.6 secs Computing kpt #: 113 total cpu time spent up to now is 112.3 secs Computing kpt #: 114 total cpu time spent up to now is 113.0 secs Computing kpt #: 115 total cpu time spent up to now is 113.7 secs Computing kpt #: 116 total cpu time spent up to now is 114.6 secs Computing kpt #: 117 total cpu time spent up to now is 115.3 secs Computing kpt #: 118 total cpu time spent up to now is 116.0 secs Computing kpt #: 119 total cpu time spent up to now is 116.7 secs Computing kpt #: 120 total cpu time spent up to now is 117.3 secs Computing kpt #: 121 total cpu time spent up to now is 118.0 secs Computing kpt #: 122 total cpu time spent up to now is 118.6 secs Computing kpt #: 123 total cpu time spent up to now is 119.2 secs Computing kpt #: 124 total cpu time spent up to now is 121.2 secs Computing kpt #: 125 total cpu time spent up to now is 121.9 secs Computing kpt #: 126 total cpu time spent up to now is 122.6 secs Computing kpt #: 127 total cpu time spent up to now is 123.4 secs Computing kpt #: 128 total cpu time spent up to now is 124.2 secs Computing kpt #: 129 total cpu time spent up to now is 125.0 secs Computing kpt #: 130 total cpu time spent up to now is 125.6 secs Computing kpt #: 131 total cpu time spent up to now is 126.2 secs Computing kpt #: 132 total cpu time spent up to now is 126.8 secs Computing kpt #: 133 total cpu time spent up to now is 127.3 secs Computing kpt #: 134 total cpu time spent up to now is 127.9 secs Computing kpt #: 135 total cpu time spent up to now is 128.6 secs Computing kpt #: 136 total cpu time spent up to now is 129.3 secs Computing kpt #: 137 total cpu time spent up to now is 130.0 secs Computing kpt #: 138 total cpu time spent up to now is 130.6 secs Computing kpt #: 139 total cpu time spent up to now is 131.2 secs Computing kpt #: 140 total cpu time spent up to now is 131.7 secs Computing kpt #: 141 total cpu time spent up to now is 132.5 secs Computing kpt #: 142 total cpu time spent up to now is 133.2 secs Computing kpt #: 143 total cpu time spent up to now is 133.7 secs Computing kpt #: 144 total cpu time spent up to now is 134.3 secs Computing kpt #: 145 total cpu time spent up to now is 134.8 secs Computing kpt #: 146 total cpu time spent up to now is 135.3 secs Computing kpt #: 147 total cpu time spent up to now is 135.8 secs Computing kpt #: 148 total cpu time spent up to now is 136.4 secs Computing kpt #: 149 total cpu time spent up to now is 136.9 secs Computing kpt #: 150 total cpu time spent up to now is 137.6 secs Computing kpt #: 151 total cpu time spent up to now is 138.3 secs Computing kpt #: 152 total cpu time spent up to now is 138.9 secs Computing kpt #: 153 total cpu time spent up to now is 139.7 secs Computing kpt #: 154 total cpu time spent up to now is 140.4 secs Computing kpt #: 155 total cpu time spent up to now is 141.0 secs Computing kpt #: 156 total cpu time spent up to now is 141.6 secs Computing kpt #: 157 total cpu time spent up to now is 142.4 secs Computing kpt #: 158 total cpu time spent up to now is 143.1 secs Computing kpt #: 159 total cpu time spent up to now is 143.7 secs Computing kpt #: 160 total cpu time spent up to now is 144.3 secs Computing kpt #: 161 total cpu time spent up to now is 144.9 secs Computing kpt #: 162 total cpu time spent up to now is 145.4 secs Computing kpt #: 163 total cpu time spent up to now is 146.0 secs Computing kpt #: 164 total cpu time spent up to now is 146.6 secs Computing kpt #: 165 total cpu time spent up to now is 147.2 secs Computing kpt #: 166 total cpu time spent up to now is 147.8 secs Computing kpt #: 167 total cpu time spent up to now is 148.4 secs Computing kpt #: 168 total cpu time spent up to now is 149.1 secs Computing kpt #: 169 total cpu time spent up to now is 149.6 secs Computing kpt #: 170 total cpu time spent up to now is 150.1 secs Computing kpt #: 171 total cpu time spent up to now is 150.6 secs Computing kpt #: 172 total cpu time spent up to now is 151.3 secs Computing kpt #: 173 total cpu time spent up to now is 151.9 secs Computing kpt #: 174 total cpu time spent up to now is 152.8 secs Computing kpt #: 175 total cpu time spent up to now is 153.6 secs Computing kpt #: 176 total cpu time spent up to now is 154.1 secs Computing kpt #: 177 total cpu time spent up to now is 154.6 secs Computing kpt #: 178 total cpu time spent up to now is 155.1 secs Computing kpt #: 179 total cpu time spent up to now is 155.7 secs Computing kpt #: 180 total cpu time spent up to now is 156.4 secs Computing kpt #: 181 total cpu time spent up to now is 157.1 secs Computing kpt #: 182 total cpu time spent up to now is 157.7 secs Computing kpt #: 183 total cpu time spent up to now is 158.2 secs Computing kpt #: 184 total cpu time spent up to now is 158.8 secs Computing kpt #: 185 total cpu time spent up to now is 159.3 secs Computing kpt #: 186 total cpu time spent up to now is 159.8 secs Computing kpt #: 187 total cpu time spent up to now is 160.3 secs Computing kpt #: 188 total cpu time spent up to now is 160.8 secs Computing kpt #: 189 total cpu time spent up to now is 161.6 secs Computing kpt #: 190 total cpu time spent up to now is 162.4 secs Computing kpt #: 191 total cpu time spent up to now is 163.0 secs Computing kpt #: 192 total cpu time spent up to now is 163.5 secs Computing kpt #: 193 total cpu time spent up to now is 164.0 secs Computing kpt #: 194 total cpu time spent up to now is 164.6 secs Computing kpt #: 195 total cpu time spent up to now is 165.1 secs Computing kpt #: 196 total cpu time spent up to now is 165.6 secs Computing kpt #: 197 total cpu time spent up to now is 166.1 secs Computing kpt #: 198 total cpu time spent up to now is 166.6 secs Computing kpt #: 199 total cpu time spent up to now is 167.1 secs Computing kpt #: 200 total cpu time spent up to now is 167.7 secs Computing kpt #: 201 total cpu time spent up to now is 168.4 secs Computing kpt #: 202 total cpu time spent up to now is 169.0 secs Computing kpt #: 203 total cpu time spent up to now is 169.6 secs Computing kpt #: 204 total cpu time spent up to now is 170.2 secs Computing kpt #: 205 total cpu time spent up to now is 170.8 secs Computing kpt #: 206 total cpu time spent up to now is 171.4 secs Computing kpt #: 207 total cpu time spent up to now is 171.9 secs Computing kpt #: 208 total cpu time spent up to now is 172.5 secs Computing kpt #: 209 total cpu time spent up to now is 173.1 secs Computing kpt #: 210 total cpu time spent up to now is 173.9 secs Computing kpt #: 211 total cpu time spent up to now is 174.9 secs Computing kpt #: 212 total cpu time spent up to now is 175.9 secs Computing kpt #: 213 total cpu time spent up to now is 177.3 secs Computing kpt #: 214 total cpu time spent up to now is 178.7 secs Computing kpt #: 215 total cpu time spent up to now is 180.2 secs Computing kpt #: 216 total cpu time spent up to now is 181.4 secs Computing kpt #: 217 total cpu time spent up to now is 182.7 secs Computing kpt #: 218 total cpu time spent up to now is 184.4 secs Computing kpt #: 219 total cpu time spent up to now is 185.6 secs Computing kpt #: 220 total cpu time spent up to now is 186.9 secs Computing kpt #: 221 total cpu time spent up to now is 188.3 secs Computing kpt #: 222 total cpu time spent up to now is 189.0 secs Computing kpt #: 223 total cpu time spent up to now is 189.6 secs Computing kpt #: 224 total cpu time spent up to now is 190.1 secs Computing kpt #: 225 total cpu time spent up to now is 190.7 secs Computing kpt #: 226 total cpu time spent up to now is 191.3 secs Computing kpt #: 227 total cpu time spent up to now is 191.9 secs Computing kpt #: 228 total cpu time spent up to now is 193.0 secs Computing kpt #: 229 total cpu time spent up to now is 193.6 secs Computing kpt #: 230 total cpu time spent up to now is 195.4 secs Computing kpt #: 231 total cpu time spent up to now is 196.7 secs Computing kpt #: 232 total cpu time spent up to now is 197.3 secs Computing kpt #: 233 total cpu time spent up to now is 197.8 secs Computing kpt #: 234 total cpu time spent up to now is 198.4 secs Computing kpt #: 235 total cpu time spent up to now is 199.0 secs Computing kpt #: 236 total cpu time spent up to now is 199.5 secs Computing kpt #: 237 total cpu time spent up to now is 200.1 secs Computing kpt #: 238 total cpu time spent up to now is 200.7 secs Computing kpt #: 239 total cpu time spent up to now is 201.2 secs Computing kpt #: 240 total cpu time spent up to now is 201.8 secs Computing kpt #: 241 total cpu time spent up to now is 202.4 secs Computing kpt #: 242 total cpu time spent up to now is 203.2 secs Computing kpt #: 243 total cpu time spent up to now is 203.9 secs Computing kpt #: 244 total cpu time spent up to now is 204.7 secs Computing kpt #: 245 total cpu time spent up to now is 205.6 secs Computing kpt #: 246 total cpu time spent up to now is 206.2 secs Computing kpt #: 247 total cpu time spent up to now is 206.8 secs Computing kpt #: 248 total cpu time spent up to now is 207.6 secs Computing kpt #: 249 total cpu time spent up to now is 208.4 secs Computing kpt #: 250 total cpu time spent up to now is 209.1 secs Computing kpt #: 251 total cpu time spent up to now is 209.9 secs Computing kpt #: 252 total cpu time spent up to now is 210.6 secs Computing kpt #: 253 total cpu time spent up to now is 211.2 secs Computing kpt #: 254 total cpu time spent up to now is 212.0 secs Computing kpt #: 255 total cpu time spent up to now is 212.7 secs Computing kpt #: 256 total cpu time spent up to now is 213.4 secs Computing kpt #: 257 total cpu time spent up to now is 214.1 secs Computing kpt #: 258 total cpu time spent up to now is 214.9 secs Computing kpt #: 259 total cpu time spent up to now is 215.7 secs Computing kpt #: 260 total cpu time spent up to now is 216.4 secs Computing kpt #: 261 total cpu time spent up to now is 217.0 secs Computing kpt #: 262 total cpu time spent up to now is 217.8 secs Computing kpt #: 263 total cpu time spent up to now is 218.5 secs Computing kpt #: 264 total cpu time spent up to now is 219.1 secs Computing kpt #: 265 total cpu time spent up to now is 219.6 secs Computing kpt #: 266 total cpu time spent up to now is 220.1 secs Computing kpt #: 267 total cpu time spent up to now is 220.6 secs Computing kpt #: 268 total cpu time spent up to now is 221.1 secs Computing kpt #: 269 total cpu time spent up to now is 221.6 secs Computing kpt #: 270 total cpu time spent up to now is 222.4 secs Computing kpt #: 271 total cpu time spent up to now is 223.4 secs Computing kpt #: 272 total cpu time spent up to now is 224.9 secs Computing kpt #: 273 total cpu time spent up to now is 225.9 secs Computing kpt #: 274 total cpu time spent up to now is 226.9 secs Computing kpt #: 275 total cpu time spent up to now is 227.7 secs Computing kpt #: 276 total cpu time spent up to now is 228.2 secs Computing kpt #: 277 total cpu time spent up to now is 228.6 secs Computing kpt #: 278 total cpu time spent up to now is 229.0 secs Computing kpt #: 279 total cpu time spent up to now is 229.4 secs Computing kpt #: 280 total cpu time spent up to now is 229.9 secs Computing kpt #: 281 total cpu time spent up to now is 230.3 secs Computing kpt #: 282 total cpu time spent up to now is 230.7 secs Computing kpt #: 283 total cpu time spent up to now is 231.1 secs Computing kpt #: 284 total cpu time spent up to now is 231.5 secs Computing kpt #: 285 total cpu time spent up to now is 232.5 secs Computing kpt #: 286 total cpu time spent up to now is 233.5 secs Computing kpt #: 287 total cpu time spent up to now is 234.8 secs Computing kpt #: 288 total cpu time spent up to now is 235.8 secs Computing kpt #: 289 total cpu time spent up to now is 236.8 secs Computing kpt #: 290 total cpu time spent up to now is 237.8 secs Computing kpt #: 291 total cpu time spent up to now is 238.8 secs Computing kpt #: 292 total cpu time spent up to now is 239.8 secs Computing kpt #: 293 total cpu time spent up to now is 240.7 secs Computing kpt #: 294 total cpu time spent up to now is 241.7 secs Computing kpt #: 295 total cpu time spent up to now is 242.6 secs Computing kpt #: 296 total cpu time spent up to now is 243.5 secs Computing kpt #: 297 total cpu time spent up to now is 244.3 secs Computing kpt #: 298 total cpu time spent up to now is 245.1 secs Computing kpt #: 299 total cpu time spent up to now is 246.1 secs Computing kpt #: 300 total cpu time spent up to now is 247.2 secs Computing kpt #: 301 total cpu time spent up to now is 248.3 secs Computing kpt #: 302 total cpu time spent up to now is 249.3 secs Computing kpt #: 303 total cpu time spent up to now is 250.1 secs Computing kpt #: 304 total cpu time spent up to now is 251.0 secs Computing kpt #: 305 total cpu time spent up to now is 252.4 secs Computing kpt #: 306 total cpu time spent up to now is 253.6 secs Computing kpt #: 307 total cpu time spent up to now is 254.8 secs Computing kpt #: 308 total cpu time spent up to now is 256.2 secs Computing kpt #: 309 total cpu time spent up to now is 257.3 secs Computing kpt #: 310 total cpu time spent up to now is 258.4 secs ethr = 5.56E-11, avg # of iterations = 31.6 total cpu time spent up to now is 258.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5095 PWs) bands (ev): -9.4839 -9.4839 -5.3247 -5.3247 -4.9904 -4.9904 1.2283 1.2283 2.2449 2.2449 2.4167 2.4167 2.9705 2.9705 4.5643 4.5643 5.2117 5.2117 5.4030 5.4030 7.4214 7.4214 7.4870 7.4870 10.0862 10.0862 k = 0.0119 0.0069-0.0000 ( 5099 PWs) bands (ev): -9.4833 -9.4829 -5.3244 -5.3240 -4.9908 -4.9905 1.2217 1.2284 2.2309 2.2336 2.3883 2.4427 2.9491 3.0154 4.5505 4.5829 5.2107 5.2109 5.3986 5.4052 7.4060 7.4115 7.4739 7.5068 10.0829 10.0945 k = 0.0238 0.0137-0.0000 ( 5103 PWs) bands (ev): -9.4811 -9.4803 -5.3228 -5.3220 -4.9915 -4.9910 1.2088 1.2219 2.1887 2.2047 2.3681 2.4528 2.9573 3.0759 4.5421 4.6060 5.2075 5.2085 5.3916 5.4057 7.3624 7.3889 7.4714 7.5209 10.0838 10.1075 k = 0.0357 0.0206-0.0000 ( 5111 PWs) bands (ev): -9.4773 -9.4761 -5.3202 -5.3190 -4.9927 -4.9919 1.1897 1.2088 2.1268 2.1627 2.3536 2.4437 2.9940 3.1456 4.5394 4.6332 5.2012 5.2043 5.3821 5.4054 7.3019 7.3575 7.4694 7.5259 10.0876 10.1242 k = 0.0476 0.0275-0.0000 ( 5103 PWs) bands (ev): -9.4719 -9.4703 -5.3164 -5.3148 -4.9943 -4.9932 1.1646 1.1891 2.0556 2.1109 2.3385 2.4200 3.0517 3.2204 4.5427 4.6638 5.1907 5.1976 5.3708 5.4054 7.2300 7.3186 7.4640 7.5220 10.0927 10.1428 k = 0.0595 0.0344-0.0000 ( 5103 PWs) bands (ev): -9.4650 -9.4630 -5.3117 -5.3095 -4.9964 -4.9949 1.1337 1.1629 1.9809 2.0518 2.3199 2.3875 3.1222 3.2969 4.5524 4.6974 5.1749 5.1870 5.3587 5.4068 7.1496 7.2730 7.4546 7.5101 10.0972 10.1611 k = 0.0714 0.0412-0.0000 ( 5091 PWs) bands (ev): -9.4565 -9.4541 -5.3058 -5.3032 -4.9988 -4.9971 1.0975 1.1304 1.9057 1.9880 2.2969 2.3499 3.1996 3.3730 4.5687 4.7333 5.1531 5.1708 5.3476 5.4107 7.0630 7.2218 7.4410 7.4914 10.0992 10.1762 k = 0.0833 0.0481-0.0000 ( 5091 PWs) bands (ev): -9.4464 -9.4436 -5.2991 -5.2959 -5.0018 -4.9996 1.0563 1.0918 1.8316 1.9214 2.2695 2.3089 3.2800 3.4467 4.5917 4.7706 5.1248 5.1472 5.3391 5.4177 6.9722 7.1661 7.4234 7.4669 10.0964 10.1850 k = 0.0952 0.0550-0.0000 ( 5083 PWs) bands (ev): -9.4349 -9.4317 -5.2915 -5.2877 -5.0051 -5.0025 1.0105 1.0478 1.7593 1.8535 2.2378 2.2657 3.3611 3.5165 4.6213 4.8080 5.0903 5.1154 5.3341 5.4282 6.8792 7.1075 7.4020 7.4374 10.0866 10.1831 k = 0.1071 0.0619-0.0000 ( 5079 PWs) bands (ev): -9.4219 -9.4183 -5.2832 -5.2788 -5.0089 -5.0057 0.9609 0.9989 1.6893 1.7854 2.2023 2.2206 3.4413 3.5814 4.6572 4.8429 5.0515 5.0754 5.3328 5.4425 6.7859 7.0475 7.3771 7.4038 10.0673 10.1661 k = 0.1190 0.0687-0.0000 ( 5075 PWs) bands (ev): -9.4074 -9.4035 -5.2744 -5.2691 -5.0130 -5.0093 0.9079 0.9459 1.6215 1.7178 2.1636 2.1740 3.5194 3.6402 4.6983 4.8685 5.0145 5.0284 5.3346 5.4608 6.6939 6.9875 7.3490 7.3666 10.0365 10.1313 k = 0.1310 0.0756-0.0000 ( 5069 PWs) bands (ev): -9.3916 -9.3874 -5.2651 -5.2590 -5.0174 -5.0130 0.8522 0.8897 1.5558 1.6510 2.1223 2.1264 3.5945 3.6925 4.7423 4.8660 4.9768 4.9971 5.3391 5.4832 6.6049 6.9292 7.3180 7.3264 9.9935 10.0799 k = 0.1429 0.0825-0.0000 ( 5063 PWs) bands (ev): -9.3744 -9.3699 -5.2557 -5.2486 -5.0220 -5.0167 0.7946 0.8312 1.4921 1.5854 2.0778 2.0788 3.6659 3.7378 4.7819 4.8242 4.9277 5.0100 5.3456 5.5097 6.5204 6.8738 7.2837 7.2846 9.9394 10.0157 k = 0.1548 0.0894-0.0000 ( 5063 PWs) bands (ev): -9.3559 -9.3511 -5.2464 -5.2382 -5.0264 -5.0202 0.7358 0.7712 1.4298 1.5211 2.0288 2.0337 3.7331 3.7758 4.7604 4.7885 4.9095 5.0356 5.3539 5.5400 6.4420 6.8227 7.2390 7.2493 9.8763 9.9428 k = 0.1667 0.0962-0.0000 ( 5067 PWs) bands (ev): -9.3363 -9.3311 -5.2378 -5.2284 -5.0305 -5.0233 0.6763 0.7107 1.3689 1.4579 1.9795 1.9875 3.7954 3.8063 4.6856 4.7425 4.9413 5.0627 5.3638 5.5731 6.3715 6.7771 7.1928 7.2124 9.8064 9.8643 k = 0.1786 0.1031-0.0000 ( 5063 PWs) bands (ev): -9.3154 -9.3100 -5.2303 -5.2196 -5.0337 -5.0254 0.6170 0.6505 1.3089 1.3960 1.9302 1.9406 3.8288 3.8522 4.6041 4.6776 4.9887 5.0876 5.3753 5.6071 6.3109 6.7380 7.1458 7.1745 9.7321 9.7825 k = 0.1905 0.1100-0.0000 ( 5059 PWs) bands (ev): -9.2935 -9.2878 -5.2245 -5.2125 -5.0355 -5.0261 0.5583 0.5912 1.2497 1.3354 1.8813 1.8936 3.8425 3.9026 4.5187 4.6090 5.0369 5.1092 5.3883 5.6388 6.2630 6.7064 7.0985 7.1362 9.6551 9.6992 k = 0.2024 0.1168-0.0000 ( 5057 PWs) bands (ev): -9.2706 -9.2647 -5.2210 -5.2080 -5.0351 -5.0248 0.5007 0.5334 1.1913 1.2759 1.8329 1.8467 3.8460 3.9446 4.4324 4.5419 5.0810 5.1270 5.4026 5.6639 6.2313 6.6831 7.0516 7.0982 9.5768 9.6154 k = 0.2143 0.1237-0.0000 ( 5053 PWs) bands (ev): -9.2468 -9.2406 -5.2203 -5.2067 -5.0320 -5.0212 0.4448 0.4777 1.1335 1.2178 1.7854 1.8003 3.8375 3.9738 4.3508 4.4804 5.1186 5.1411 5.4180 5.6777 6.2192 6.6685 7.0061 7.0613 9.4982 9.5323 k = 0.2262 0.1306-0.0000 ( 5053 PWs) bands (ev): -9.2221 -9.2158 -5.2229 -5.2089 -5.0258 -5.0149 0.3910 0.4244 1.0764 1.1608 1.7388 1.7547 3.8149 3.9807 4.2848 4.4279 5.1487 5.1518 5.4333 5.6775 6.2276 6.6624 6.9634 7.0263 9.4204 9.4504 k = 0.2381 0.1375-0.0000 ( 5039 PWs) bands (ev): -9.1967 -9.1903 -5.2287 -5.2149 -5.0166 -5.0061 0.3394 0.3739 1.0201 1.1053 1.6935 1.7101 3.7770 3.9514 4.2493 4.3869 5.1591 5.1711 5.4474 5.6640 6.2540 6.6632 6.9257 6.9944 9.3439 9.3704 k = 0.2500 0.1443-0.0000 ( 5045 PWs) bands (ev): -9.1708 -9.1642 -5.2375 -5.2241 -5.0048 -4.9949 0.2905 0.3264 0.9648 1.0512 1.6495 1.6668 3.7242 3.8856 4.2457 4.3581 5.1633 5.1864 5.4587 5.6404 6.2928 6.6670 6.8971 6.9672 9.2693 9.2927 k = 0.2619 0.1512-0.0000 ( 5045 PWs) bands (ev): -9.1443 -9.1376 -5.2489 -5.2361 -4.9909 -4.9817 0.2444 0.2821 0.9105 0.9987 1.6071 1.6249 3.6586 3.7982 4.2602 4.3406 5.1646 5.1956 5.4661 5.6106 6.3374 6.6670 6.8843 6.9469 9.1970 9.2177 k = 0.2738 0.1581-0.0000 ( 5045 PWs) bands (ev): -9.1175 -9.1108 -5.2626 -5.2505 -4.9754 -4.9670 0.2013 0.2411 0.8576 0.9479 1.5664 1.5846 3.5831 3.7008 4.2823 4.3321 5.1631 5.1997 5.4690 5.5775 6.3814 6.6564 6.8932 6.9363 9.1273 9.1456 k = 0.2857 0.1650-0.0000 ( 5041 PWs) bands (ev): -9.0905 -9.0837 -5.2782 -5.2668 -4.9588 -4.9512 0.1612 0.2034 0.8063 0.8990 1.5274 1.5460 3.5009 3.5994 4.3070 4.3303 5.1588 5.1995 5.4674 5.5433 6.4189 6.6346 6.9230 6.9385 9.0605 9.0766 k = 0.2976 0.1718-0.0000 ( 5041 PWs) bands (ev): -9.0634 -9.0566 -5.2954 -5.2845 -4.9414 -4.9346 0.1242 0.1690 0.7568 0.8521 1.4903 1.5092 3.4146 3.4968 4.3325 4.3336 5.1517 5.1955 5.4617 5.5093 6.4454 6.6061 6.9563 6.9682 8.9969 9.0111 k = 0.3095 0.1787-0.0000 ( 5041 PWs) bands (ev): -9.0364 -9.0297 -5.3136 -5.3034 -4.9237 -4.9175 0.0903 0.1378 0.7095 0.8074 1.4552 1.4744 3.3262 3.3946 4.3404 4.3578 5.1418 5.1885 5.4525 5.4766 6.4593 6.5746 6.9899 7.0233 8.9367 8.9491 k = 0.3214 0.1856-0.0000 ( 5046 PWs) bands (ev): -9.0096 -9.0030 -5.3328 -5.3231 -4.9058 -4.9003 0.0594 0.1096 0.6648 0.7651 1.4221 1.4415 3.2372 3.2941 4.3500 4.3826 5.1290 5.1786 5.4406 5.4459 6.4616 6.5426 7.0370 7.0845 8.8799 8.8907 k = 0.3333 0.1925-0.0000 ( 5054 PWs) bands (ev): -8.9833 -8.9769 -5.3525 -5.3434 -4.8880 -4.8831 0.0314 0.0842 0.6229 0.7252 1.3912 1.4107 3.1490 3.1961 4.3616 4.4069 5.1135 5.1662 5.4176 5.4268 6.4553 6.5113 7.0939 7.1492 8.8267 8.8360 k = 0.3452 0.1993-0.0000 ( 5058 PWs) bands (ev): -8.9576 -8.9513 -5.3725 -5.3639 -4.8705 -4.8661 0.0064 0.0613 0.5842 0.6880 1.3625 1.3819 3.0626 3.1012 4.3748 4.4306 5.0954 5.1516 5.3921 5.4117 6.4435 6.4814 7.1568 7.2154 8.7772 8.7852 k = 0.3571 0.2062-0.0000 ( 5054 PWs) bands (ev): -8.9327 -8.9267 -5.3925 -5.3845 -4.8535 -4.8496 -0.0159 0.0406 0.5491 0.6534 1.3360 1.3552 2.9788 3.0102 4.3894 4.4537 5.0750 5.1350 5.3695 5.3960 6.4285 6.4535 7.2226 7.2815 8.7315 8.7383 k = 0.3690 0.2131-0.0000 ( 5056 PWs) bands (ev): -8.9088 -8.9030 -5.4122 -5.4047 -4.8372 -4.8337 -0.0357 0.0218 0.5177 0.6216 1.3118 1.3306 2.8984 2.9237 4.4051 4.4762 5.0526 5.1166 5.3497 5.3800 6.4120 6.4276 7.2889 7.3463 8.6896 8.6954 k = 0.3810 0.2199-0.0000 ( 5050 PWs) bands (ev): -8.8860 -8.8806 -5.4313 -5.4244 -4.8217 -4.8186 -0.0529 0.0046 0.4904 0.5926 1.2899 1.3082 2.8222 2.8421 4.4218 4.4980 5.0288 5.0967 5.3325 5.3644 6.3951 6.4040 7.3539 7.4086 8.6516 8.6564 k = 0.3929 0.2268-0.0000 ( 5046 PWs) bands (ev): -8.8647 -8.8596 -5.4496 -5.4433 -4.8071 -4.8045 -0.0678 -0.0113 0.4674 0.5662 1.2703 1.2879 2.7507 2.7662 4.4392 4.5191 5.0042 5.0755 5.3179 5.3494 6.3786 6.3828 7.4164 7.4674 8.6175 8.6215 k = 0.4048 0.2337-0.0000 ( 5044 PWs) bands (ev): -8.8449 -8.8402 -5.4667 -5.4610 -4.7937 -4.7914 -0.0804 -0.0261 0.4486 0.5425 1.2531 1.2696 2.6846 2.6963 4.4574 4.5394 4.9795 5.0533 5.3054 5.3354 6.3630 6.3639 7.4752 7.5218 8.5873 8.5906 k = 0.4167 0.2406-0.0000 ( 5046 PWs) bands (ev): -8.8268 -8.8227 -5.4825 -5.4775 -4.7815 -4.7796 -0.0908 -0.0400 0.4341 0.5212 1.2383 1.2535 2.6244 2.6331 4.4762 4.5584 4.9555 5.0305 5.2951 5.3224 6.3474 6.3486 7.5294 7.5712 8.5610 8.5636 k = 0.4286 0.2474-0.0000 ( 5054 PWs) bands (ev): -8.8108 -8.8071 -5.4967 -5.4923 -4.7707 -4.7691 -0.0991 -0.0530 0.4236 0.5022 1.2257 1.2395 2.5708 2.5771 4.4954 4.5757 4.9331 5.0073 5.2866 5.3106 6.3333 6.3357 7.5781 7.6147 8.5386 8.5407 k = 0.4405 0.2543-0.0000 ( 5044 PWs) bands (ev): -8.7968 -8.7936 -5.5091 -5.5054 -4.7613 -4.7600 -0.1053 -0.0650 0.4170 0.4853 1.2155 1.2275 2.5244 2.5287 4.5147 4.5907 4.9133 4.9842 5.2799 5.3003 6.3216 6.3245 7.6209 7.6519 8.5199 8.5216 k = 0.4524 0.2612-0.0000 ( 5040 PWs) bands (ev): -8.7850 -8.7825 -5.5194 -5.5164 -4.7535 -4.7525 -0.1095 -0.0761 0.4137 0.4703 1.2075 1.2174 2.4855 2.4884 4.5340 4.6023 4.8973 4.9617 5.2748 5.2913 6.3121 6.3150 7.6571 7.6822 8.5050 8.5062 k = 0.4643 0.2681-0.0000 ( 5040 PWs) bands (ev): -8.7757 -8.7738 -5.5275 -5.5253 -4.7473 -4.7466 -0.1117 -0.0859 0.4135 0.4571 1.2017 1.2094 2.4548 2.4566 4.5528 4.6096 4.8863 4.9403 5.2714 5.2839 6.3050 6.3075 7.6864 7.7054 8.4936 8.4945 k = 0.4762 0.2749-0.0000 ( 5028 PWs) bands (ev): -8.7688 -8.7675 -5.5333 -5.5318 -4.7429 -4.7423 -0.1120 -0.0944 0.4159 0.4455 1.1980 1.2032 2.4325 2.4336 4.5705 4.6116 4.8815 4.9208 5.2696 5.2779 6.3000 6.3019 7.7084 7.7212 8.4856 8.4862 k = 0.4881 0.2818-0.0000 ( 5024 PWs) bands (ev): -8.7646 -8.7639 -5.5367 -5.5359 -4.7401 -4.7398 -0.1103 -0.1014 0.4206 0.4356 1.1964 1.1990 2.4191 2.4196 4.5863 4.6079 4.8832 4.9040 5.2694 5.2735 6.2973 6.2983 7.7230 7.7294 8.4809 8.4812 k = 0.5000 0.2887-0.0000 ( 5034 PWs) bands (ev): -8.7629 -8.7629 -5.5375 -5.5375 -4.7391 -4.7391 -0.1067 -0.1067 0.4272 0.4272 1.1967 1.1967 2.4148 2.4148 4.5992 4.5992 4.8911 4.8911 5.2707 5.2707 6.2967 6.2967 7.7300 7.7300 8.4795 8.4795 k = 0.5000 0.2887-0.0000 ( 5034 PWs) bands (ev): -8.7629 -8.7629 -5.5375 -5.5375 -4.7391 -4.7391 -0.1067 -0.1067 0.4272 0.4272 1.1967 1.1967 2.4148 2.4148 4.5992 4.5992 4.8911 4.8911 5.2707 5.2707 6.2967 6.2967 7.7300 7.7300 8.4795 8.4795 k = 0.4933 0.3002-0.0000 ( 5036 PWs) bands (ev): -8.7628 -8.7623 -5.5373 -5.5366 -4.7400 -4.7399 -0.1080 -0.1040 0.4215 0.4333 1.1853 1.2049 2.4152 2.4167 4.5480 4.6373 4.7859 4.9619 5.2383 5.3387 6.2872 6.3150 7.7195 7.7395 8.4734 8.5022 k = 0.4867 0.3118-0.0000 ( 5032 PWs) bands (ev): -8.7621 -8.7610 -5.5358 -5.5345 -4.7427 -4.7424 -0.1078 -0.0997 0.4162 0.4397 1.1708 1.2098 2.4179 2.4207 4.4848 4.6585 4.6733 4.9620 5.2771 5.4194 6.2859 6.3424 7.7086 7.7475 8.4844 8.5408 k = 0.4800 0.3233-0.0000 ( 5040 PWs) bands (ev): -8.7606 -8.7590 -5.5331 -5.5311 -4.7470 -4.7466 -0.1062 -0.0940 0.4113 0.4466 1.1535 1.2114 2.4229 2.4269 4.4106 4.5497 4.6740 4.9106 5.3663 5.5058 6.2928 6.3798 7.6980 7.7537 8.5122 8.5938 k = 0.4733 0.3349-0.0000 ( 5046 PWs) bands (ev): -8.7585 -8.7564 -5.5292 -5.5266 -4.7531 -4.7525 -0.1032 -0.0868 0.4068 0.4537 1.1337 1.2099 2.4302 2.4349 4.3271 4.4307 4.6716 4.8417 5.4697 5.5959 6.3080 6.4273 7.6880 7.7581 8.5559 8.6599 k = 0.4667 0.3464-0.0000 ( 5052 PWs) bands (ev): -8.7557 -8.7531 -5.5242 -5.5209 -4.7608 -4.7600 -0.0989 -0.0782 0.4025 0.4613 1.1117 1.2055 2.4394 2.4449 4.2358 4.3138 4.6560 4.7666 5.5733 5.6899 6.3316 6.4850 7.6788 7.7611 8.6143 8.7376 k = 0.4600 0.3580-0.0000 ( 5050 PWs) bands (ev): -8.7523 -8.7492 -5.5181 -5.5140 -4.7700 -4.7691 -0.0933 -0.0681 0.3986 0.4690 1.0880 1.1985 2.4504 2.4567 4.1382 4.2006 4.6278 4.6883 5.6722 5.7881 6.3638 6.5518 7.6706 7.7631 8.6856 8.8254 k = 0.4533 0.3695-0.0000 ( 5054 PWs) bands (ev): -8.7484 -8.7447 -5.5109 -5.5061 -4.7808 -4.7796 -0.0865 -0.0566 0.3950 0.4771 1.0628 1.1891 2.4626 2.4706 4.0363 4.0921 4.5869 4.6090 5.7656 5.8896 6.4042 6.6264 7.6634 7.7646 8.7683 8.9220 k = 0.4467 0.3811-0.0000 ( 5046 PWs) bands (ev): -8.7439 -8.7398 -5.5027 -5.4972 -4.7930 -4.7916 -0.0787 -0.0438 0.3917 0.4852 1.0367 1.1777 2.4757 2.4864 3.9324 3.9881 4.5208 4.5428 5.8551 5.9919 6.4524 6.7069 7.6570 7.7659 8.8609 9.0261 k = 0.4400 0.3926-0.0000 ( 5040 PWs) bands (ev): -8.7389 -8.7343 -5.4936 -5.4872 -4.8066 -4.8049 -0.0698 -0.0296 0.3888 0.4935 1.0100 1.1646 2.4891 2.5042 3.8295 3.8879 4.4376 4.4836 5.9423 6.0931 6.5075 6.7914 7.6514 7.7673 8.9620 9.1367 k = 0.4333 0.4041-0.0000 ( 5036 PWs) bands (ev): -8.7335 -8.7285 -5.4836 -5.4764 -4.8213 -4.8193 -0.0601 -0.0143 0.3862 0.5018 0.9829 1.1501 2.5027 2.5238 3.7296 3.7913 4.3521 4.4185 6.0283 6.1917 6.5683 6.8778 7.6465 7.7692 9.0704 9.2527 k = 0.4267 0.4157-0.0000 ( 5038 PWs) bands (ev): -8.7277 -8.7223 -5.4728 -5.4648 -4.8372 -4.8348 -0.0496 0.0020 0.3841 0.5101 0.9559 1.1343 2.5161 2.5449 3.6345 3.6984 4.2659 4.3483 6.1137 6.2867 6.6330 6.9643 7.6425 7.7716 9.1851 9.3733 k = 0.4200 0.4272-0.0000 ( 5036 PWs) bands (ev): -8.7217 -8.7159 -5.4614 -5.4525 -4.8539 -4.8511 -0.0386 0.0194 0.3825 0.5183 0.9290 1.1175 2.5290 2.5675 3.5451 3.6097 4.1798 4.2743 6.1985 6.3777 6.6999 7.0493 7.6393 7.7747 9.3054 9.4979 k = 0.4133 0.4388-0.0000 ( 5032 PWs) bands (ev): -8.7155 -8.7092 -5.4494 -5.4396 -4.8714 -4.8681 -0.0271 0.0375 0.3816 0.5264 0.9024 1.0997 2.5409 2.5913 3.4626 3.5257 4.0946 4.1980 6.2821 6.4645 6.7669 7.1315 7.6371 7.7785 9.4307 9.6259 k = 0.4067 0.4503-0.0000 ( 5042 PWs) bands (ev): -8.7091 -8.7025 -5.4371 -5.4262 -4.8895 -4.8855 -0.0155 0.0561 0.3817 0.5345 0.8762 1.0812 2.5513 2.6163 3.3877 3.4469 4.0112 4.1205 6.3641 6.5464 6.8324 7.2095 7.6360 7.7831 9.5603 9.7569 k = 0.4000 0.4619-0.0000 ( 5038 PWs) bands (ev): -8.7027 -8.6958 -5.4245 -5.4126 -4.9078 -4.9032 -0.0040 0.0750 0.3829 0.5425 0.8504 1.0620 2.5598 2.6421 3.3210 3.3737 3.9306 4.0431 6.4436 6.6231 6.8947 7.2826 7.6364 7.7884 9.6941 9.8905 k = 0.3933 0.4734-0.0000 ( 5034 PWs) bands (ev): -8.6964 -8.6892 -5.4120 -5.3989 -4.9261 -4.9208 0.0073 0.0938 0.3854 0.5504 0.8250 1.0421 2.5661 2.6687 3.2629 3.3067 3.8538 3.9671 6.5198 6.6935 6.9525 7.3500 7.6384 7.7941 9.8316 10.0265 k = 0.3867 0.4850-0.0000 ( 5038 PWs) bands (ev): -8.6903 -8.6828 -5.3996 -5.3853 -4.9442 -4.9379 0.0181 0.1121 0.3897 0.5583 0.7999 1.0216 2.5698 2.6959 3.2132 3.2461 3.7819 3.8935 6.5919 6.7568 7.0047 7.4114 7.6423 7.7999 9.9728 10.1648 k = 0.3800 0.4965-0.0000 ( 5042 PWs) bands (ev): -8.6844 -8.6767 -5.3878 -5.3722 -4.9615 -4.9543 0.0281 0.1296 0.3960 0.5662 0.7753 1.0009 2.5710 2.7235 3.1707 3.1931 3.7162 3.8235 6.6588 6.8119 7.0505 7.4668 7.6482 7.8053 10.1174 10.3052 k = 0.3733 0.5081-0.0000 ( 5046 PWs) bands (ev): -8.6790 -8.6711 -5.3767 -5.3598 -4.9779 -4.9696 0.0371 0.1456 0.4045 0.5740 0.7511 0.9801 2.5700 2.7513 3.1308 3.1511 3.6581 3.7584 6.7198 6.8580 7.0896 7.5162 7.6561 7.8096 10.2651 10.4475 k = 0.3667 0.5196-0.0000 ( 5052 PWs) bands (ev): -8.6740 -8.6660 -5.3668 -5.3486 -4.9927 -4.9833 0.0449 0.1597 0.4152 0.5816 0.7277 0.9597 2.5675 2.7793 3.0900 3.1218 3.6090 3.6992 6.7742 6.8945 7.1219 7.5597 7.6657 7.8123 10.4156 10.5915 k = 0.3600 0.5312-0.0000 ( 5048 PWs) bands (ev): -8.6697 -8.6615 -5.3582 -5.3388 -5.0055 -4.9951 0.0514 0.1716 0.4278 0.5885 0.7055 0.9404 2.5642 2.8074 3.0514 3.1001 3.5700 3.6474 6.8212 6.9209 7.1475 7.5968 7.6770 7.8128 10.5680 10.7368 k = 0.3533 0.5427-0.0000 ( 5052 PWs) bands (ev): -8.6662 -8.6579 -5.3514 -5.3308 -5.0159 -5.0046 0.0564 0.1810 0.4414 0.5946 0.6853 0.9232 2.5610 2.8354 3.0157 3.0834 3.5420 3.6041 6.8607 6.9376 7.1667 7.6262 7.6900 7.8108 10.7207 10.8822 k = 0.3467 0.5543-0.0000 ( 5056 PWs) bands (ev): -8.6635 -8.6551 -5.3466 -5.3251 -5.0235 -5.0114 0.0599 0.1877 0.4543 0.5996 0.6681 0.9093 2.5585 2.8633 2.9827 3.0707 3.5248 3.5707 6.8924 6.9447 7.1800 7.6465 7.7040 7.8069 10.8694 11.0244 k = 0.3400 0.5658-0.0000 ( 5072 PWs) bands (ev): -8.6619 -8.6534 -5.3437 -5.3217 -5.0281 -5.0155 0.0619 0.1917 0.4639 0.6039 0.6552 0.9001 2.5569 2.8905 2.9528 3.0621 3.5173 3.5486 6.9164 6.9432 7.1879 7.6579 7.7160 7.8027 11.0008 11.1507 k = 0.3333 0.5774-0.0000 ( 5082 PWs) bands (ev): -8.6613 -8.6528 -5.3428 -5.3206 -5.0296 -5.0168 0.0625 0.1931 0.4675 0.6065 0.6496 0.8969 2.5563 2.9089 2.9334 3.0588 3.5157 3.5406 6.9312 6.9356 7.1904 7.6616 7.7208 7.8008 11.0639 11.1998 k = 0.3333 0.5774-0.0000 ( 5082 PWs) bands (ev): -8.6613 -8.6528 -5.3428 -5.3206 -5.0296 -5.0168 0.0625 0.1931 0.4675 0.6065 0.6496 0.8969 2.5563 2.9089 2.9334 3.0588 3.5157 3.5406 6.9312 6.9356 7.1904 7.6616 7.7208 7.8008 11.0639 11.1998 k = 0.3265 0.5656-0.0000 ( 5074 PWs) bands (ev): -8.6619 -8.6535 -5.3437 -5.3216 -5.0281 -5.0155 0.0619 0.1917 0.4639 0.6018 0.6573 0.9004 2.5568 2.8913 2.9519 3.0630 3.5174 3.5482 6.9161 6.9437 7.1878 7.6576 7.7162 7.8024 11.0197 11.1557 k = 0.3197 0.5538-0.0000 ( 5072 PWs) bands (ev): -8.6639 -8.6555 -5.3459 -5.3243 -5.0242 -5.0120 0.0603 0.1877 0.4547 0.5891 0.6781 0.9108 2.5583 2.8681 2.9776 3.0770 3.5248 3.5669 6.8925 6.9472 7.1801 7.6450 7.7054 7.8044 10.9439 11.0733 k = 0.3129 0.5420-0.0000 ( 5070 PWs) bands (ev): -8.6674 -8.6590 -5.3490 -5.3281 -5.0182 -5.0066 0.0578 0.1814 0.4423 0.5717 0.7070 0.9273 2.5607 2.8475 3.0031 3.1017 3.5392 3.5929 6.8631 6.9448 7.1674 7.6231 7.6926 7.8035 10.8638 10.9862 k = 0.3061 0.5302-0.0000 ( 5070 PWs) bands (ev): -8.6724 -8.6641 -5.3525 -5.3325 -5.0108 -4.9999 0.0548 0.1731 0.4290 0.5518 0.7408 0.9490 2.5643 2.8308 3.0301 3.1362 3.5603 3.6244 6.8286 6.9369 7.1501 7.5929 7.6791 7.7977 10.7839 10.9000 k = 0.2993 0.5184-0.0000 ( 5066 PWs) bands (ev): -8.6789 -8.6708 -5.3560 -5.3369 -5.0025 -4.9924 0.0517 0.1633 0.4157 0.5305 0.7779 0.9750 2.5697 2.8186 3.0608 3.1782 3.5870 3.6602 6.7896 6.9240 7.1285 7.5566 7.6644 7.7862 10.7057 10.8158 k = 0.2925 0.5067-0.0000 ( 5070 PWs) bands (ev): -8.6872 -8.6791 -5.3590 -5.3408 -4.9940 -4.9845 0.0487 0.1527 0.4032 0.5089 0.8174 1.0044 2.5774 2.8116 3.0965 3.2261 3.6186 3.6994 6.7468 6.9063 7.1029 7.5158 7.6482 7.7689 10.6294 10.7344 k = 0.2857 0.4949-0.0000 ( 5068 PWs) bands (ev): -8.6971 -8.6891 -5.3612 -5.3439 -4.9854 -4.9766 0.0462 0.1423 0.3915 0.4877 0.8588 1.0365 2.5882 2.8100 3.1376 3.2788 3.6541 3.7416 6.7006 6.8839 7.0739 7.4717 7.6301 7.7461 10.5554 10.6561 k = 0.2789 0.4831-0.0000 ( 5076 PWs) bands (ev): -8.7087 -8.7007 -5.3624 -5.3458 -4.9774 -4.9690 0.0444 0.1327 0.3805 0.4677 0.9015 1.0707 2.6026 2.8143 3.1840 3.3356 3.6928 3.7863 6.6514 6.8570 7.0420 7.4251 7.6105 7.7181 10.4839 10.5811 k = 0.2721 0.4713-0.0000 ( 5068 PWs) bands (ev): -8.7219 -8.7141 -5.3624 -5.3465 -4.9700 -4.9621 0.0435 0.1249 0.3700 0.4497 0.9453 1.1067 2.6213 2.8247 3.2351 3.3960 3.7344 3.8332 6.5998 6.8255 7.0077 7.3765 7.5895 7.6858 10.4149 10.5095 k = 0.2653 0.4595-0.0000 ( 5064 PWs) bands (ev): -8.7368 -8.7291 -5.3610 -5.3458 -4.9636 -4.9560 0.0436 0.1198 0.3597 0.4344 0.9900 1.1442 2.6445 2.8413 3.2902 3.4593 3.7785 3.8821 6.5460 6.7894 6.9715 7.3264 7.5672 7.6500 10.3486 10.4416 k = 0.2585 0.4477-0.0000 ( 5076 PWs) bands (ev): -8.7533 -8.7456 -5.3583 -5.3436 -4.9583 -4.9510 0.0448 0.1179 0.3493 0.4226 1.0353 1.1827 2.6725 2.8640 3.3486 3.5251 3.8248 3.9331 6.4906 6.7489 6.9335 7.2750 7.5438 7.6117 10.2853 10.3775 k = 0.2517 0.4360-0.0000 ( 5078 PWs) bands (ev): -8.7714 -8.7637 -5.3541 -5.3399 -4.9544 -4.9472 0.0472 0.1198 0.3391 0.4148 1.0810 1.2221 2.7052 2.8930 3.4093 3.5927 3.8734 3.9860 6.4338 6.7042 6.8941 7.2228 7.5189 7.5728 10.2252 10.3174 k = 0.2449 0.4242-0.0000 ( 5078 PWs) bands (ev): -8.7909 -8.7833 -5.3486 -5.3347 -4.9518 -4.9446 0.0508 0.1257 0.3297 0.4111 1.1269 1.2622 2.7428 2.9279 3.4715 3.6614 3.9243 4.0411 6.3759 6.6556 6.8531 7.1697 7.4908 7.5358 10.1684 10.2614 k = 0.2381 0.4124-0.0000 ( 5068 PWs) bands (ev): -8.8118 -8.8042 -5.3417 -5.3281 -4.9506 -4.9434 0.0559 0.1354 0.3219 0.4115 1.1730 1.3027 2.7851 2.9685 3.5343 3.7304 3.9780 4.0986 6.3173 6.6037 6.8105 7.1159 7.4574 7.5043 10.1153 10.2097 k = 0.2313 0.4006-0.0000 ( 5066 PWs) bands (ev): -8.8339 -8.8263 -5.3337 -5.3202 -4.9509 -4.9436 0.0628 0.1485 0.3169 0.4161 1.2191 1.3436 2.8319 3.0146 3.5965 3.7988 4.0348 4.1587 6.2582 6.5488 6.7660 7.0613 7.4194 7.4787 10.0661 10.1624 k = 0.2245 0.3888-0.0000 ( 5066 PWs) bands (ev): -8.8572 -8.8496 -5.3245 -5.3111 -4.9527 -4.9452 0.0716 0.1640 0.3160 0.4249 1.2650 1.3846 2.8828 3.0658 3.6572 3.8654 4.0955 4.2219 6.1987 6.4915 6.7197 7.0059 7.3798 7.4570 10.0209 10.1196 k = 0.2177 0.3770-0.0000 ( 5064 PWs) bands (ev): -8.8815 -8.8739 -5.3144 -5.3009 -4.9560 -4.9482 0.0826 0.1807 0.3209 0.4381 1.3105 1.4256 2.9377 3.1217 3.7155 3.9293 4.1606 4.2883 6.1391 6.4323 6.6715 6.9497 7.3410 7.4380 9.9801 10.0816 k = 0.2109 0.3653-0.0000 ( 5064 PWs) bands (ev): -8.9066 -8.8991 -5.3036 -5.2899 -4.9606 -4.9524 0.0957 0.1973 0.3333 0.4559 1.3557 1.4665 2.9960 3.1817 3.7705 3.9897 4.2308 4.3579 6.0796 6.3715 6.6216 6.8927 7.3043 7.4210 9.9439 10.0483 k = 0.2041 0.3535-0.0000 ( 5060 PWs) bands (ev): -8.9325 -8.9250 -5.2922 -5.2783 -4.9665 -4.9579 0.1112 0.2127 0.3541 0.4785 1.4004 1.5071 3.0575 3.2454 3.8220 4.0461 4.3061 4.4307 6.0201 6.3095 6.5704 6.8351 7.2706 7.4058 9.9124 10.0199 k = 0.1973 0.3417-0.0000 ( 5059 PWs) bands (ev): -8.9589 -8.9515 -5.2803 -5.2661 -4.9736 -4.9645 0.1289 0.2272 0.3834 0.5059 1.4445 1.5475 3.1216 3.3121 3.8697 4.0985 4.3862 4.5060 5.9607 6.2466 6.5182 6.7770 7.2402 7.3923 9.8858 9.9965 k = 0.1905 0.3299-0.0000 ( 5057 PWs) bands (ev): -8.9859 -8.9784 -5.2684 -5.2538 -4.9818 -4.9720 0.1491 0.2417 0.4204 0.5383 1.4879 1.5875 3.1876 3.3809 3.9138 4.1472 4.4705 4.5832 5.9015 6.1831 6.4657 6.7193 7.2135 7.3806 9.8641 9.9780 k = 0.1837 0.3181-0.0000 ( 5053 PWs) bands (ev): -9.0131 -9.0057 -5.2565 -5.2414 -4.9907 -4.9802 0.1717 0.2575 0.4636 0.5755 1.5306 1.6270 3.2551 3.4507 3.9551 4.1926 4.5581 4.6613 5.8423 6.1193 6.4135 6.6626 7.1906 7.3705 9.8474 9.9645 k = 0.1769 0.3063-0.0000 ( 5053 PWs) bands (ev): -9.0405 -9.0332 -5.2450 -5.2293 -5.0002 -4.9889 0.1968 0.2753 0.5123 0.6176 1.5725 1.6660 3.3233 3.5201 3.9945 4.2354 4.6482 4.7390 5.7829 6.0554 6.3622 6.6083 7.1713 7.3622 9.8357 9.9558 k = 0.1701 0.2946-0.0000 ( 5045 PWs) bands (ev): -9.0680 -9.0607 -5.2342 -5.2178 -5.0101 -4.9979 0.2245 0.2960 0.5655 0.6643 1.6137 1.7045 3.3912 3.5873 4.0335 4.2761 4.7395 4.8152 5.7234 5.9916 6.3127 6.5577 7.1555 7.3555 9.8290 9.9518 k = 0.1633 0.2828-0.0000 ( 5045 PWs) bands (ev): -9.0953 -9.0882 -5.2243 -5.2072 -5.0199 -5.0068 0.2549 0.3199 0.6227 0.7154 1.6539 1.7423 3.4579 3.6498 4.0741 4.3153 4.8302 4.8885 5.6635 5.9282 6.2659 6.5126 7.1432 7.3506 9.8271 9.9523 k = 0.1565 0.2710-0.0000 ( 5043 PWs) bands (ev): -9.1225 -9.1154 -5.2158 -5.1980 -5.0292 -5.0152 0.2882 0.3473 0.6834 0.7705 1.6934 1.7796 3.5222 3.7048 4.1189 4.3538 4.9166 4.9596 5.6033 5.8654 6.2229 6.4752 7.1342 7.3474 9.8298 9.9569 k = 0.1497 0.2592-0.0000 ( 5055 PWs) bands (ev): -9.1493 -9.1424 -5.2091 -5.1907 -5.0374 -5.0227 0.3242 0.3782 0.7471 0.8295 1.7321 1.8163 3.5829 3.7496 4.1700 4.3924 4.9891 5.0339 5.5433 5.8033 6.1851 6.4477 7.1284 7.3459 9.8368 9.9654 k = 0.1429 0.2474-0.0000 ( 5057 PWs) bands (ev): -9.1756 -9.1689 -5.2045 -5.1859 -5.0440 -5.0288 0.3630 0.4127 0.8133 0.8918 1.7700 1.8524 3.6382 3.7822 4.2288 4.4318 5.0408 5.1136 5.4842 5.7425 6.1540 6.4322 7.1258 7.3462 9.8479 9.9773 k = 0.1361 0.2357-0.0000 ( 5055 PWs) bands (ev): -9.2014 -9.1949 -5.2024 -5.1841 -5.0484 -5.0333 0.4047 0.4508 0.8818 0.9572 1.8073 1.8881 3.6868 3.8026 4.2951 4.4731 5.0738 5.1903 5.4278 5.6837 6.1319 6.4306 7.1263 7.3483 9.8627 9.9923 k = 0.1293 0.2239-0.0000 ( 5055 PWs) bands (ev): -9.2266 -9.2202 -5.2029 -5.1855 -5.0502 -5.0358 0.4490 0.4923 0.9519 1.0253 1.8440 1.9233 3.7266 3.8116 4.3672 4.5168 5.0877 5.2568 5.3771 5.6287 6.1215 6.4437 7.1299 7.3522 9.8806 10.0098 k = 0.1224 0.2121-0.0000 ( 5051 PWs) bands (ev): -9.2509 -9.2448 -5.2060 -5.1900 -5.0496 -5.0364 0.4958 0.5369 1.0235 1.0958 1.8802 1.9581 3.7554 3.8117 4.4432 4.5635 5.0807 5.2999 5.3415 5.5807 6.1256 6.4714 7.1366 7.3579 9.9011 10.0295 k = 0.1156 0.2003-0.0000 ( 5051 PWs) bands (ev): -9.2745 -9.2685 -5.2114 -5.1970 -5.0470 -5.0353 0.5449 0.5845 1.0960 1.1681 1.9161 1.9926 3.7686 3.8074 4.5207 4.6133 5.0541 5.2813 5.3526 5.5448 6.1470 6.5124 7.1465 7.3653 9.9238 10.0510 k = 0.1088 0.1885-0.0000 ( 5047 PWs) bands (ev): -9.2970 -9.2914 -5.2185 -5.2059 -5.0430 -5.0329 0.5960 0.6345 1.1691 1.2421 1.9517 2.0270 3.7600 3.8053 4.5975 4.6660 5.0134 5.2435 5.3613 5.5239 6.1866 6.5647 7.1595 7.3746 9.9478 10.0735 k = 0.1020 0.1767-0.0000 ( 5049 PWs) bands (ev): -9.3186 -9.3132 -5.2269 -5.2160 -5.0382 -5.0295 0.6486 0.6867 1.2426 1.3173 1.9872 2.0612 3.7349 3.8004 4.6703 4.7215 4.9660 5.2004 5.3563 5.5136 6.2434 6.6260 7.1758 7.3854 9.9724 10.0967 k = 0.0952 0.1650-0.0000 ( 5049 PWs) bands (ev): -9.3391 -9.3340 -5.2362 -5.2268 -5.0330 -5.0256 0.7025 0.7404 1.3162 1.3933 2.0227 2.0954 3.6995 3.7869 4.7329 4.7795 4.9202 5.1532 5.3460 5.5058 6.3146 6.6936 7.1952 7.3978 9.9970 10.1196 k = 0.0884 0.1532-0.0000 ( 5049 PWs) bands (ev): -9.3584 -9.3536 -5.2460 -5.2378 -5.0276 -5.0214 0.7569 0.7950 1.3897 1.4699 2.0582 2.1296 3.6558 3.7636 4.7698 4.8386 4.8929 5.1056 5.3353 5.4964 6.3965 6.7653 7.2178 7.4114 10.0205 10.1413 k = 0.0816 0.1414-0.0000 ( 5063 PWs) bands (ev): -9.3766 -9.3721 -5.2558 -5.2488 -5.0224 -5.0172 0.8114 0.8498 1.4630 1.5467 2.0939 2.1638 3.6048 3.7305 4.7592 4.8906 4.9085 5.0652 5.3260 5.4848 6.4860 6.8388 7.2432 7.4261 10.0423 10.1608 k = 0.0748 0.1296-0.0000 ( 5065 PWs) bands (ev): -9.3934 -9.3892 -5.2656 -5.2596 -5.0175 -5.0131 0.8653 0.9040 1.5363 1.6233 2.1295 2.1979 3.5472 3.6880 4.7229 4.9126 4.9508 5.0500 5.3189 5.4717 6.5805 6.9124 7.2713 7.4414 10.0614 10.1769 k = 0.0680 0.1178-0.0000 ( 5071 PWs) bands (ev): -9.4089 -9.4051 -5.2750 -5.2698 -5.0129 -5.0092 0.9178 0.9565 1.6096 1.6994 2.1650 2.2318 3.4835 3.6370 4.6832 4.8932 4.9974 5.0718 5.3147 5.4581 6.6778 6.9844 7.3014 7.4569 10.0772 10.1886 k = 0.0612 0.1060-0.0000 ( 5071 PWs) bands (ev): -9.4231 -9.4196 -5.2839 -5.2795 -5.0087 -5.0056 0.9683 1.0066 1.6833 1.7747 2.1999 2.2654 3.4147 3.5785 4.6463 4.8553 5.0418 5.1073 5.3142 5.4448 6.7763 7.0534 7.3327 7.4721 10.0891 10.1946 k = 0.0544 0.0943-0.0000 ( 5075 PWs) bands (ev): -9.4359 -9.4327 -5.2921 -5.2884 -5.0049 -5.0023 1.0159 1.0533 1.7575 1.8486 2.2337 2.2986 3.3418 3.5135 4.6139 4.8135 5.0821 5.1402 5.3183 5.4327 6.8743 7.1184 7.3641 7.4865 10.0969 10.1945 k = 0.0476 0.0825-0.0000 ( 5087 PWs) bands (ev): -9.4472 -9.4444 -5.2996 -5.2965 -5.0016 -4.9994 1.0601 1.0956 1.8324 1.9205 2.2654 2.3314 3.2664 3.4434 4.5871 4.7723 5.1175 5.1657 5.3273 5.4225 6.9704 7.1785 7.3940 7.4998 10.1006 10.1882 k = 0.0408 0.0707-0.0000 ( 5091 PWs) bands (ev): -9.4570 -9.4547 -5.3062 -5.3036 -4.9987 -4.9969 1.1002 1.1329 1.9079 1.9895 2.2939 2.3639 3.1903 3.3696 4.5661 4.7331 5.1472 5.1832 5.3404 5.4145 7.0630 7.2330 7.4208 7.5114 10.1005 10.1764 k = 0.0340 0.0589-0.0000 ( 5107 PWs) bands (ev): -9.4654 -9.4634 -5.3119 -5.3098 -4.9962 -4.9948 1.1356 1.1645 1.9835 2.0543 2.3181 2.3952 3.1162 3.2937 4.5512 4.6965 5.1708 5.1943 5.3552 5.4093 7.1504 7.2818 7.4426 7.5206 10.0974 10.1604 k = 0.0272 0.0471-0.0000 ( 5111 PWs) bands (ev): -9.4722 -9.4706 -5.3166 -5.3150 -4.9942 -4.9932 1.1657 1.1901 2.0580 2.1133 2.3378 2.4236 3.0482 3.2175 4.5423 4.6628 5.1883 5.2013 5.3696 5.4066 7.2311 7.3244 7.4581 7.5265 10.0926 10.1421 k = 0.0204 0.0353-0.0000 ( 5107 PWs) bands (ev): -9.4775 -9.4763 -5.3203 -5.3191 -4.9927 -4.9919 1.1904 1.2093 2.1286 2.1644 2.3535 2.4449 2.9923 3.1435 4.5393 4.6323 5.2001 5.2059 5.3820 5.4058 7.3028 7.3606 7.4672 7.5272 10.0875 10.1237 k = 0.0136 0.0236-0.0000 ( 5107 PWs) bands (ev): -9.4812 -9.4804 -5.3229 -5.3221 -4.9915 -4.9910 1.2091 1.2221 2.1896 2.2056 2.3683 2.4529 2.9568 3.0745 4.5422 4.6055 5.2072 5.2090 5.3917 5.4058 7.3630 7.3901 7.4709 7.5209 10.0837 10.1072 k = 0.0068 0.0118-0.0000 ( 5099 PWs) bands (ev): -9.4833 -9.4829 -5.3244 -5.3240 -4.9908 -4.9905 1.2218 1.2284 2.2312 2.2339 2.3885 2.4425 2.9492 3.0149 4.5506 4.5827 5.2107 5.2109 5.3986 5.4052 7.4062 7.4118 7.4740 7.5066 10.0829 10.0944 k = 0.0000 0.0000 0.0000 ( 5095 PWs) bands (ev): -9.4839 -9.4839 -5.3247 -5.3247 -4.9904 -4.9904 1.2283 1.2283 2.2449 2.2449 2.4167 2.4167 2.9705 2.9705 4.5643 4.5643 5.2117 5.2117 5.4030 5.4030 7.4214 7.4214 7.4870 7.4870 10.0862 10.0862 k = 0.0000 0.0000 0.0000 ( 5095 PWs) bands (ev): -9.4839 -9.4839 -5.3247 -5.3247 -4.9904 -4.9904 1.2283 1.2283 2.2449 2.2449 2.4167 2.4167 2.9705 2.9705 4.5643 4.5643 5.2117 5.2117 5.4030 5.4030 7.4214 7.4214 7.4870 7.4870 10.0862 10.0862 k = 0.0000 0.0000 0.0138 ( 5113 PWs) bands (ev): -9.4838 -9.4838 -5.3361 -5.3361 -4.9782 -4.9782 1.2271 1.2271 2.2448 2.2448 2.4092 2.4092 2.9794 2.9794 4.5658 4.5658 5.2125 5.2127 5.4008 5.4008 7.4188 7.4191 7.4800 7.4800 10.0901 10.0901 k = 0.0000 0.0000 0.0276 ( 5113 PWs) bands (ev): -9.4832 -9.4832 -5.3662 -5.3662 -4.9457 -4.9457 1.2234 1.2234 2.2448 2.2448 2.3881 2.3881 3.0045 3.0045 4.5704 4.5704 5.2152 5.2155 5.3941 5.3941 7.4115 7.4120 7.4593 7.4593 10.1005 10.1005 k = 0.0000 0.0000 0.0415 ( 5113 PWs) bands (ev): -9.4824 -9.4824 -5.4074 -5.4074 -4.9003 -4.9003 1.2173 1.2173 2.2446 2.2447 2.3567 2.3567 3.0427 3.0427 4.5779 4.5779 5.2196 5.2200 5.3832 5.3832 7.3995 7.4002 7.4258 7.4258 10.1139 10.1139 k = 0.0000 0.0000 0.0553 ( 5107 PWs) bands (ev): -9.4812 -9.4812 -5.4543 -5.4543 -4.8477 -4.8477 1.2088 1.2088 2.2445 2.2446 2.3187 2.3187 3.0903 3.0903 4.5884 4.5884 5.2258 5.2264 5.3680 5.3680 7.3808 7.3808 7.3831 7.3840 10.1245 10.1245 k = 0.0000 0.0000 0.0691 ( 5100 PWs) bands (ev): -9.4796 -9.4796 -5.5036 -5.5036 -4.7912 -4.7912 1.1978 1.1978 2.2443 2.2444 2.2772 2.2772 3.1445 3.1445 4.6015 4.6015 5.2337 5.2344 5.3491 5.3491 7.3258 7.3258 7.3626 7.3637 10.1270 10.1270 k = 0.0000 0.0000 0.0829 ( 5100 PWs) bands (ev): -9.4779 -9.4779 -5.5535 -5.5535 -4.7327 -4.7327 1.1843 1.1843 2.2342 2.2342 2.2441 2.2442 3.2032 3.2032 4.6171 4.6171 5.2432 5.2440 5.3266 5.3266 7.2624 7.2624 7.3384 7.3397 10.1184 10.1184 k = 0.0000 0.0000 0.0968 ( 5106 PWs) bands (ev): -9.4758 -9.4758 -5.6029 -5.6029 -4.6735 -4.6735 1.1685 1.1685 2.1914 2.1914 2.2439 2.2439 3.2650 3.2650 4.6348 4.6348 5.2542 5.2551 5.3012 5.3012 7.1924 7.1924 7.3110 7.3125 10.0999 10.0999 k = 0.0000 0.0000 0.1106 ( 5088 PWs) bands (ev): -9.4736 -9.4736 -5.6511 -5.6511 -4.6144 -4.6144 1.1505 1.1505 2.1499 2.1499 2.2436 2.2437 3.3289 3.3289 4.6541 4.6541 5.2666 5.2675 5.2734 5.2734 7.1172 7.1172 7.2809 7.2825 10.0744 10.0744 k = 0.0000 0.0000 0.1244 ( 5088 PWs) bands (ev): -9.4711 -9.4711 -5.6976 -5.6976 -4.5560 -4.5560 1.1304 1.1304 2.1105 2.1105 2.2433 2.2434 3.3943 3.3943 4.6743 4.6743 5.2441 5.2441 5.2801 5.2812 7.0383 7.0383 7.2486 7.2503 10.0451 10.0451 k = 0.0000 0.0000 0.1382 ( 5082 PWs) bands (ev): -9.4686 -9.4686 -5.7420 -5.7420 -4.4989 -4.4989 1.1085 1.1085 2.0736 2.0736 2.2430 2.2431 3.4606 3.4606 4.6942 4.6942 5.2146 5.2146 5.2947 5.2958 6.9568 6.9568 7.2146 7.2165 10.0145 10.0145 k = 0.0000 0.0000 0.1520 ( 5076 PWs) bands (ev): -9.4659 -9.4659 -5.7840 -5.7840 -4.4437 -4.4437 1.0851 1.0851 2.0397 2.0397 2.2427 2.2428 3.5275 3.5275 4.7124 4.7124 5.1864 5.1864 5.3102 5.3113 6.8738 6.8738 7.1797 7.1816 9.9839 9.9839 k = 0.0000 0.0000 0.1659 ( 5070 PWs) bands (ev): -9.4632 -9.4632 -5.8235 -5.8235 -4.3908 -4.3908 1.0607 1.0607 2.0089 2.0089 2.2424 2.2425 3.5947 3.5947 4.7266 4.7266 5.1618 5.1618 5.3262 5.3274 6.7905 6.7905 7.1444 7.1462 9.9544 9.9544 k = 0.0000 0.0000 0.1797 ( 5076 PWs) bands (ev): -9.4606 -9.4606 -5.8602 -5.8602 -4.3406 -4.3406 1.0357 1.0357 1.9813 1.9813 2.2421 2.2422 3.6619 3.6619 4.7340 4.7340 5.1436 5.1436 5.3426 5.3438 6.7077 6.7077 7.1092 7.1111 9.9268 9.9268 k = 0.0000 0.0000 0.1935 ( 5052 PWs) bands (ev): -9.4580 -9.4580 -5.8938 -5.8938 -4.2935 -4.2935 1.0106 1.0106 1.9568 1.9568 2.2419 2.2419 3.7291 3.7291 4.7317 4.7317 5.1347 5.1347 5.3590 5.3602 6.6263 6.6263 7.0748 7.0766 9.9013 9.9013 k = 0.0000 0.0000 0.2073 ( 5052 PWs) bands (ev): -9.4555 -9.4555 -5.9244 -5.9244 -4.2501 -4.2501 0.9861 0.9861 1.9355 1.9355 2.2416 2.2417 3.7959 3.7959 4.7179 4.7179 5.1364 5.1364 5.3752 5.3763 6.5473 6.5473 7.0419 7.0436 9.8782 9.8782 k = 0.0000 0.0000 0.2212 ( 5058 PWs) bands (ev): -9.4531 -9.4531 -5.9516 -5.9516 -4.2107 -4.2107 0.9628 0.9628 1.9172 1.9172 2.2413 2.2414 3.8623 3.8623 4.6928 4.6928 5.1484 5.1484 5.3907 5.3918 6.4716 6.4716 7.0110 7.0126 9.8577 9.8577 k = 0.0000 0.0000 0.2350 ( 5052 PWs) bands (ev): -9.4510 -9.4510 -5.9755 -5.9755 -4.1757 -4.1757 0.9412 0.9412 1.9017 1.9017 2.2411 2.2412 3.9280 3.9280 4.6582 4.6582 5.1683 5.1683 5.4052 5.4062 6.4004 6.4004 6.9827 6.9842 9.8399 9.8399 k = 0.0000 0.0000 0.2488 ( 5064 PWs) bands (ev): -9.4491 -9.4491 -5.9959 -5.9959 -4.1454 -4.1454 0.9219 0.9219 1.8889 1.8889 2.2409 2.2410 3.9928 3.9928 4.6165 4.6165 5.1930 5.1930 5.4184 5.4193 6.3351 6.3351 6.9577 6.9589 9.8248 9.8248 k = 0.0000 0.0000 0.2626 ( 5076 PWs) bands (ev): -9.4476 -9.4476 -6.0127 -6.0127 -4.1201 -4.1201 0.9053 0.9053 1.8787 1.8787 2.2407 2.2408 4.0562 4.0562 4.5700 4.5700 5.2193 5.2193 5.4298 5.4306 6.2772 6.2772 6.9363 6.9374 9.8124 9.8124 k = 0.0000 0.0000 0.2765 ( 5076 PWs) bands (ev): -9.4463 -9.4463 -6.0258 -6.0258 -4.1002 -4.1002 0.8920 0.8920 1.8708 1.8708 2.2406 2.2406 4.1173 4.1173 4.5208 4.5208 5.2441 5.2441 5.4392 5.4397 6.2288 6.2288 6.9192 6.9200 9.8028 9.8028 k = 0.0000 0.0000 0.2903 ( 5076 PWs) bands (ev): -9.4454 -9.4454 -6.0353 -6.0353 -4.0858 -4.0858 0.8822 0.8822 1.8653 1.8653 2.2405 2.2405 4.1741 4.1741 4.4720 4.4720 5.2645 5.2645 5.4461 5.4465 6.1918 6.1918 6.9067 6.9073 9.7959 9.7959 k = 0.0000 0.0000 0.3041 ( 5082 PWs) bands (ev): -9.4448 -9.4448 -6.0409 -6.0409 -4.0771 -4.0771 0.8762 0.8762 1.8620 1.8620 2.2405 2.2405 4.2210 4.2210 4.4296 4.4296 5.2781 5.2781 5.4504 5.4506 6.1686 6.1686 6.8992 6.8994 9.7918 9.7918 k = 0.0000 0.0000 0.3179 ( 5094 PWs) bands (ev): -9.4446 -9.4446 -6.0428 -6.0428 -4.0741 -4.0741 0.8742 0.8742 1.8609 1.8609 2.2404 2.2404 4.2419 4.2419 4.4103 4.4103 5.2828 5.2828 5.4519 5.4519 6.1606 6.1606 6.8967 6.8967 9.7904 9.7904 k = 0.0000 0.0000 0.3179 ( 5094 PWs) bands (ev): -9.4446 -9.4446 -6.0428 -6.0428 -4.0741 -4.0741 0.8742 0.8742 1.8609 1.8609 2.2404 2.2404 4.2419 4.2419 4.4103 4.4103 5.2828 5.2828 5.4519 5.4519 6.1606 6.1606 6.8967 6.8967 9.7904 9.7904 k = 0.0119 0.0069 0.3179 ( 5082 PWs) bands (ev): -9.4440 -9.4436 -6.0421 -6.0419 -4.0753 -4.0752 0.8691 0.8789 1.8518 1.8674 2.2374 2.2375 4.1836 4.2873 4.3616 4.4541 5.2701 5.2905 5.4546 5.4547 6.1663 6.1698 6.8979 6.8980 9.7926 9.7993 k = 0.0238 0.0137 0.3179 ( 5072 PWs) bands (ev): -9.4419 -9.4411 -6.0396 -6.0392 -4.0787 -4.0786 0.8635 0.8830 1.8400 1.8713 2.2283 2.2287 4.1159 4.2866 4.3403 4.4911 5.2547 5.2913 5.4623 5.4630 6.1853 6.1948 6.9016 6.9020 9.8058 9.8190 k = 0.0357 0.0206 0.3179 ( 5064 PWs) bands (ev): -9.4383 -9.4370 -6.0355 -6.0348 -4.0844 -4.0841 0.8574 0.8867 1.8254 1.8727 2.2133 2.2144 4.0407 4.2260 4.3607 4.5211 5.2382 5.2849 5.4738 5.4765 6.2155 6.2348 6.9080 6.9093 9.8293 9.8484 k = 0.0476 0.0275 0.3179 ( 5072 PWs) bands (ev): -9.4331 -9.4314 -6.0297 -6.0288 -4.0923 -4.0920 0.8506 0.8898 1.8079 1.8715 2.1924 2.1950 3.9599 4.1545 4.3751 4.5443 5.2216 5.2719 5.4880 5.4946 6.2547 6.2880 6.9177 6.9207 9.8618 9.8858 k = 0.0595 0.0344 0.3179 ( 5070 PWs) bands (ev): -9.4264 -9.4243 -6.0222 -6.0211 -4.1024 -4.1020 0.8432 0.8921 1.7874 1.8677 2.1661 2.1712 3.8755 4.0774 4.3803 4.5603 5.2050 5.2533 5.5042 5.5166 6.3011 6.3517 6.9312 6.9367 9.9014 9.9288 k = 0.0714 0.0412 0.3179 ( 5082 PWs) bands (ev): -9.4182 -9.4157 -6.0130 -6.0117 -4.1148 -4.1142 0.8350 0.8937 1.7637 1.8612 2.1349 2.1434 3.7890 3.9969 4.3768 4.5688 5.1878 5.2305 5.5225 5.5417 6.3526 6.4228 6.9493 6.9580 9.9451 9.9735 k = 0.0833 0.0481 0.3179 ( 5086 PWs) bands (ev): -9.4086 -9.4056 -6.0023 -6.0007 -4.1292 -4.1286 0.8258 0.8943 1.7364 1.8517 2.0994 2.1126 3.7021 3.9146 4.3656 4.5696 5.1696 5.2042 5.5431 5.5691 6.4077 6.4981 6.9724 6.9849 9.9887 10.0146 k = 0.0952 0.0550 0.3179 ( 5080 PWs) bands (ev): -9.3975 -9.3941 -5.9899 -5.9882 -4.1458 -4.1451 0.8156 0.8938 1.7054 1.8387 2.0607 2.0796 3.6162 3.8322 4.3477 4.5623 5.1497 5.1754 5.5665 5.5985 6.4650 6.5748 7.0010 7.0171 10.0258 10.0446 k = 0.1071 0.0619 0.3179 ( 5088 PWs) bands (ev): -9.3849 -9.3812 -5.9760 -5.9740 -4.1645 -4.1637 0.8041 0.8919 1.6702 1.8213 2.0202 2.0452 3.5324 3.7512 4.3238 4.5471 5.1276 5.1445 5.5930 5.6293 6.5235 6.6507 7.0348 7.0539 10.0483 10.0556 k = 0.1190 0.0687 0.3179 ( 5088 PWs) bands (ev): -9.3710 -9.3670 -5.9606 -5.9584 -4.1852 -4.1842 0.7911 0.8884 1.6304 1.7980 1.9799 2.0105 3.4520 3.6728 4.2949 4.5242 5.1030 5.1120 5.6226 5.6616 6.5824 6.7242 7.0731 7.0941 10.0441 10.0493 k = 0.1310 0.0756 0.3179 ( 5094 PWs) bands (ev): -9.3558 -9.3514 -5.9438 -5.9414 -4.2078 -4.2068 0.7765 0.8831 1.5858 1.7671 1.9421 1.9762 3.3758 3.5982 4.2617 4.4943 5.0757 5.0780 5.6552 5.6952 6.6410 6.7943 7.1145 7.1362 10.0130 10.0283 k = 0.1429 0.0825 0.3179 ( 5086 PWs) bands (ev): -9.3393 -9.3345 -5.9255 -5.9229 -4.2323 -4.2312 0.7600 0.8756 1.5364 1.7272 1.9086 1.9432 3.3047 3.5283 4.2249 4.4583 5.0430 5.0458 5.6906 5.7299 6.6989 6.8609 7.1570 7.1785 9.9689 9.9911 k = 0.1548 0.0894 0.3179 ( 5086 PWs) bands (ev): -9.3216 -9.3165 -5.9059 -5.9031 -4.2586 -4.2574 0.7414 0.8656 1.4825 1.6787 1.8800 1.9117 3.2392 3.4637 4.1853 4.4172 5.0069 5.0135 5.7281 5.7655 6.7554 6.9242 7.1981 7.2193 9.9176 9.9444 k = 0.1667 0.0962 0.3179 ( 5082 PWs) bands (ev): -9.3027 -9.2972 -5.8851 -5.8820 -4.2866 -4.2853 0.7203 0.8527 1.4246 1.6234 1.8551 1.8820 3.1800 3.4050 4.1436 4.3720 4.9702 4.9792 5.7671 5.8017 6.8100 6.9847 7.2354 7.2571 9.8630 9.8933 k = 0.1786 0.1031 0.3179 ( 5086 PWs) bands (ev): -9.2827 -9.2770 -5.8630 -5.8597 -4.3162 -4.3148 0.6966 0.8363 1.3639 1.5633 1.8326 1.8541 3.1272 3.3524 4.1007 4.3238 4.9330 4.9432 5.8072 5.8380 6.8616 7.0424 7.2668 7.2910 9.8074 9.8405 k = 0.1905 0.1100 0.3179 ( 5074 PWs) bands (ev): -9.2616 -9.2556 -5.8399 -5.8363 -4.3472 -4.3458 0.6697 0.8156 1.3016 1.5006 1.8115 1.8280 3.0810 3.3061 4.0572 4.2736 4.8957 4.9061 5.8475 5.8740 6.9090 7.0972 7.2911 7.3205 9.7524 9.7879 k = 0.2024 0.1168 0.3179 ( 5074 PWs) bands (ev): -9.2396 -9.2334 -5.8157 -5.8120 -4.3796 -4.3781 0.6395 0.7898 1.2396 1.4368 1.7911 1.8032 3.0415 3.2657 4.0141 4.2224 4.8583 4.8681 5.8875 5.9093 6.9505 7.1479 7.3082 7.3462 9.6989 9.7366 k = 0.2143 0.1237 0.3179 ( 5068 PWs) bands (ev): -9.2168 -9.2104 -5.7906 -5.7867 -4.4131 -4.4116 0.6055 0.7577 1.1797 1.3735 1.7710 1.7797 3.0084 3.2309 3.9723 4.1712 4.8212 4.8299 5.9265 5.9432 6.9839 7.1906 7.3210 7.3693 9.6476 9.6872 k = 0.2262 0.1306 0.3179 ( 5066 PWs) bands (ev): -9.1932 -9.1866 -5.7648 -5.7606 -4.4476 -4.4461 0.5674 0.7184 1.1240 1.3117 1.7510 1.7571 2.9813 3.2010 3.9327 4.1209 4.7847 4.7916 5.9641 5.9752 7.0069 7.2171 7.3375 7.3919 9.5990 9.6403 k = 0.2381 0.1375 0.3179 ( 5058 PWs) bands (ev): -9.1689 -9.1621 -5.7383 -5.7339 -4.4830 -4.4814 0.5249 0.6710 1.0738 1.2527 1.7310 1.7354 2.9598 3.1753 3.8963 4.0724 4.7488 4.7537 5.9995 6.0046 7.0174 7.2187 7.3663 7.4159 9.5533 9.5960 k = 0.2500 0.1443 0.3179 ( 5062 PWs) bands (ev): -9.1441 -9.1372 -5.7113 -5.7067 -4.5190 -4.5175 0.4781 0.6157 1.0301 1.1973 1.7112 1.7144 2.9431 3.1526 3.8644 4.0267 4.7139 4.7165 6.0307 6.0323 7.0146 7.1985 7.4049 7.4427 9.5108 9.5546 k = 0.2619 0.1512 0.3179 ( 5072 PWs) bands (ev): -9.1188 -9.1118 -5.6839 -5.6791 -4.5554 -4.5539 0.4270 0.5534 0.9927 1.1460 1.6916 1.6940 2.9304 3.1320 3.8379 3.9846 4.6801 4.6802 6.0528 6.0618 6.9992 7.1637 7.4468 7.4725 9.4715 9.5162 k = 0.2738 0.1581 0.3179 ( 5078 PWs) bands (ev): -9.0932 -9.0862 -5.6563 -5.6513 -4.5920 -4.5906 0.3721 0.4857 0.9609 1.0991 1.6722 1.6742 2.9208 3.1121 3.8180 3.9472 4.6450 4.6476 6.0698 6.0872 6.9733 7.1189 7.4889 7.5046 9.4354 9.4807 k = 0.2857 0.1650 0.3179 ( 5076 PWs) bands (ev): -9.0674 -9.0604 -5.6287 -5.6235 -4.6286 -4.6273 0.3138 0.4144 0.9335 1.0568 1.6533 1.6551 2.9133 3.0920 3.8056 3.9152 4.6113 4.6167 6.0807 6.1077 6.9398 7.0670 7.5298 7.5379 9.4023 9.4481 k = 0.2976 0.1718 0.3179 ( 5072 PWs) bands (ev): -9.0416 -9.0346 -5.6013 -5.5959 -4.6648 -4.6637 0.2530 0.3410 0.9097 1.0187 1.6350 1.6368 2.9069 3.0709 3.8013 3.8896 4.5792 4.5874 6.0842 6.1222 6.9017 7.0108 7.5686 7.5714 9.3722 9.4181 k = 0.3095 0.1787 0.3179 ( 5060 PWs) bands (ev): -9.0159 -9.0090 -5.5742 -5.5686 -4.7005 -4.6995 0.1905 0.2669 0.8888 0.9847 1.6175 1.6192 2.9006 3.0483 3.8054 3.8711 4.5490 4.5601 6.0789 6.1293 6.8621 6.9529 7.6042 7.6052 9.3448 9.3905 k = 0.3214 0.1856 0.3179 ( 5054 PWs) bands (ev): -8.9905 -8.9837 -5.5478 -5.5420 -4.7352 -4.7345 0.1273 0.1932 0.8702 0.9544 1.6007 1.6025 2.8935 3.0240 3.8176 3.8602 4.5209 4.5350 6.0635 6.1274 6.8239 6.8961 7.6358 7.6394 9.3199 9.3652 k = 0.3333 0.1925 0.3179 ( 5054 PWs) bands (ev): -8.9655 -8.9588 -5.5222 -5.5162 -4.7689 -4.7684 0.0642 0.1209 0.8535 0.9273 1.5849 1.5867 2.8851 2.9983 3.8375 3.8571 4.4952 4.5123 6.0368 6.1149 6.7895 6.8434 7.6659 7.6710 9.2973 9.3417 k = 0.3452 0.1993 0.3179 ( 5058 PWs) bands (ev): -8.9411 -8.9347 -5.4977 -5.4916 -4.8010 -4.8008 0.0020 0.0508 0.8385 0.9031 1.5702 1.5719 2.8750 2.9715 3.8619 3.8640 4.4724 4.4923 5.9986 6.0900 6.7606 6.7972 7.6941 7.7002 9.2766 9.3200 k = 0.3571 0.2062 0.3179 ( 5054 PWs) bands (ev): -8.9175 -8.9113 -5.4746 -5.4683 -4.8315 -4.8314 -0.0584 -0.0167 0.8250 0.8815 1.5565 1.5582 2.8632 2.9441 3.8739 3.8961 4.4529 4.4755 5.9494 6.0519 6.7378 6.7595 7.7203 7.7270 9.2578 9.2998 k = 0.3690 0.2131 0.3179 ( 5054 PWs) bands (ev): -8.8949 -8.8890 -5.4530 -5.4467 -4.8601 -4.8597 -0.1164 -0.0807 0.8129 0.8623 1.5440 1.5456 2.8498 2.9168 3.8924 3.9321 4.4375 4.4622 5.8903 6.0011 6.7208 6.7308 7.7445 7.7513 9.2407 9.2809 k = 0.3810 0.2199 0.3179 ( 5062 PWs) bands (ev): -8.8734 -8.8678 -5.4334 -5.4271 -4.8863 -4.8856 -0.1714 -0.1409 0.8021 0.8451 1.5327 1.5342 2.8352 2.8900 3.9162 3.9704 4.4272 4.4533 5.8233 5.9390 6.7089 6.7104 7.7667 7.7734 9.2251 9.2632 k = 0.3929 0.2268 0.3179 ( 5054 PWs) bands (ev): -8.8532 -8.8480 -5.4158 -5.4096 -4.9099 -4.9088 -0.2227 -0.1968 0.7926 0.8298 1.5225 1.5239 2.8200 2.8643 3.9436 4.0086 4.4234 4.4493 5.7503 5.8680 6.6970 6.7011 7.7869 7.7933 9.2110 9.2466 k = 0.4048 0.2337 0.3179 ( 5044 PWs) bands (ev): -8.8346 -8.8298 -5.4005 -5.3944 -4.9306 -4.9293 -0.2698 -0.2481 0.7843 0.8163 1.5136 1.5148 2.8047 2.8401 3.9729 4.0442 4.4279 4.4513 5.6735 5.7904 6.6888 6.6961 7.8050 7.8109 9.1984 9.2312 k = 0.4167 0.2406 0.3179 ( 5044 PWs) bands (ev): -8.8176 -8.8133 -5.3875 -5.3817 -4.9483 -4.9468 -0.3124 -0.2942 0.7772 0.8044 1.5058 1.5069 2.7898 2.8179 4.0021 4.0744 4.4422 4.4601 5.5950 5.7088 6.6844 6.6933 7.8212 7.8265 9.1872 9.2168 k = 0.4286 0.2474 0.3179 ( 5028 PWs) bands (ev): -8.8024 -8.7987 -5.3768 -5.3715 -4.9629 -4.9614 -0.3500 -0.3351 0.7712 0.7940 1.4991 1.5000 2.7760 2.7979 4.0294 4.0973 4.4671 4.4763 5.5169 5.6254 6.6826 6.6917 7.8353 7.8400 9.1776 9.2037 k = 0.4405 0.2543 0.3179 ( 5028 PWs) bands (ev): -8.7892 -8.7861 -5.3684 -5.3636 -4.9746 -4.9731 -0.3823 -0.3703 0.7665 0.7851 1.4936 1.4943 2.7636 2.7804 4.0534 4.1125 4.5001 4.5011 5.4414 5.5424 6.6824 6.6910 7.8473 7.8513 9.1696 9.1918 k = 0.4524 0.2612 0.3179 ( 5032 PWs) bands (ev): -8.7782 -8.7756 -5.3619 -5.3579 -4.9835 -4.9821 -0.4089 -0.3996 0.7629 0.7775 1.4891 1.4897 2.7531 2.7656 4.0734 4.1211 4.5303 4.5410 5.3717 5.4623 6.6832 6.6906 7.8574 7.8606 9.1633 9.1814 k = 0.4643 0.2681 0.3179 ( 5036 PWs) bands (ev): -8.7694 -8.7675 -5.3572 -5.3541 -4.9899 -4.9888 -0.4297 -0.4228 0.7605 0.7713 1.4857 1.4861 2.7448 2.7537 4.0892 4.1247 4.5644 4.5814 5.3116 5.3879 6.6845 6.6903 7.8653 7.8677 9.1588 9.1726 k = 0.4762 0.2749 0.3179 ( 5030 PWs) bands (ev): -8.7630 -8.7617 -5.3540 -5.3518 -4.9941 -4.9933 -0.4443 -0.4398 0.7593 0.7664 1.4833 1.4836 2.7391 2.7447 4.1014 4.1247 4.5982 4.6159 5.2664 5.3232 6.6859 6.6900 7.8711 7.8727 9.1562 9.1655 k = 0.4881 0.2818 0.3179 ( 5034 PWs) bands (ev): -8.7589 -8.7583 -5.3519 -5.3508 -4.9965 -4.9960 -0.4528 -0.4505 0.7592 0.7628 1.4819 1.4820 2.7361 2.7388 4.1106 4.1221 4.6259 4.6374 5.2426 5.2734 6.6873 6.6894 7.8748 7.8756 9.1555 9.1602 k = 0.5000 0.2887 0.3179 ( 5036 PWs) bands (ev): -8.7574 -8.7574 -5.3509 -5.3509 -4.9971 -4.9971 -0.4548 -0.4548 0.7604 0.7604 1.4814 1.4814 2.7359 2.7359 4.1174 4.1174 4.6407 4.6407 5.2449 5.2449 6.6885 6.6885 7.8763 7.8763 9.1569 9.1569 k = 0.5000 0.2887 0.3179 ( 5036 PWs) bands (ev): -8.7574 -8.7574 -5.3509 -5.3509 -4.9971 -4.9971 -0.4548 -0.4548 0.7604 0.7604 1.4814 1.4814 2.7359 2.7359 4.1174 4.1174 4.6407 4.6407 5.2449 5.2449 6.6885 6.6885 7.8763 7.8763 9.1569 9.1569 k = 0.4933 0.3002 0.3179 ( 5032 PWs) bands (ev): -8.7573 -8.7568 -5.3512 -5.3500 -4.9975 -4.9968 -0.4551 -0.4528 0.7513 0.7628 1.4599 1.4901 2.7270 2.7620 4.1066 4.1301 4.6338 4.6490 5.2358 5.2554 6.6693 6.6998 7.8409 7.9028 9.1554 9.1646 k = 0.4867 0.3118 0.3179 ( 5040 PWs) bands (ev): -8.7565 -8.7555 -5.3511 -5.3488 -4.9981 -4.9966 -0.4536 -0.4491 0.7359 0.7585 1.4272 1.4849 2.7358 2.8032 4.0978 4.1446 4.6285 4.6585 5.2283 5.2670 6.6426 6.7029 7.7976 7.9193 9.1603 9.1785 k = 0.4800 0.3233 0.3179 ( 5040 PWs) bands (ev): -8.7551 -8.7535 -5.3506 -5.3471 -4.9989 -4.9965 -0.4504 -0.4436 0.7146 0.7474 1.3860 1.4662 2.7619 2.8572 4.0913 4.1607 4.6248 4.6690 5.2227 5.2795 6.6087 6.6976 7.7476 7.9248 9.1721 9.1985 k = 0.4733 0.3349 0.3179 ( 5040 PWs) bands (ev): -8.7530 -8.7509 -5.3496 -5.3450 -4.9997 -4.9966 -0.4456 -0.4364 0.6878 0.7297 1.3385 1.4354 2.8036 2.9214 4.0872 4.1783 4.6231 4.6804 5.2190 5.2924 6.5681 6.6839 7.6916 7.9186 9.1910 9.2247 k = 0.4667 0.3464 0.3179 ( 5046 PWs) bands (ev): -8.7503 -8.7477 -5.3483 -5.3425 -5.0007 -4.9968 -0.4391 -0.4274 0.6562 0.7059 1.2866 1.3948 2.8583 2.9935 4.0857 4.1973 4.6234 4.6924 5.2174 5.3056 6.5212 6.6617 7.6304 7.8999 9.2175 9.2572 k = 0.4600 0.3580 0.3179 ( 5050 PWs) bands (ev): -8.7470 -8.7439 -5.3467 -5.3396 -5.0018 -4.9971 -0.4310 -0.4167 0.6204 0.6767 1.2319 1.3463 2.9235 3.0713 4.0871 4.2177 4.6258 4.7050 5.2178 5.3185 6.4686 6.6313 7.5647 7.8688 9.2520 9.2961 k = 0.4533 0.3695 0.3179 ( 5062 PWs) bands (ev): -8.7431 -8.7395 -5.3448 -5.3365 -5.0029 -4.9974 -0.4215 -0.4042 0.5811 0.6428 1.1755 1.2922 2.9968 3.1533 4.0914 4.2394 4.6306 4.7180 5.2202 5.3308 6.4110 6.5935 7.4949 7.8255 9.2947 9.3417 k = 0.4467 0.3811 0.3179 ( 5056 PWs) bands (ev): -8.7387 -8.7346 -5.3427 -5.3332 -5.0041 -4.9977 -0.4105 -0.3901 0.5390 0.6052 1.1180 1.2340 3.0762 3.2378 4.0988 4.2624 4.6378 4.7314 5.2242 5.3421 6.3490 6.5490 7.4214 7.7707 9.3458 9.3941 k = 0.4400 0.3926 0.3179 ( 5056 PWs) bands (ev): -8.7338 -8.7293 -5.3405 -5.3298 -5.0052 -4.9981 -0.3982 -0.3744 0.4949 0.5649 1.0599 1.1731 3.1599 3.3236 4.1094 4.2866 4.6475 4.7451 5.2296 5.3518 6.2834 6.4992 7.3446 7.7055 9.4053 9.4536 k = 0.4333 0.4041 0.3179 ( 5064 PWs) bands (ev): -8.7286 -8.7236 -5.3382 -5.3263 -5.0064 -4.9984 -0.3846 -0.3571 0.4495 0.5231 1.0014 1.1105 3.2466 3.4097 4.1234 4.3119 4.6599 4.7591 5.2357 5.3594 6.2152 6.4455 7.2649 7.6310 9.4731 9.5202 k = 0.4267 0.4157 0.3179 ( 5048 PWs) bands (ev): -8.7229 -8.7176 -5.3359 -5.3228 -5.0075 -4.9987 -0.3700 -0.3382 0.4033 0.4809 0.9428 1.0472 3.3350 3.4948 4.1406 4.3382 4.6753 4.7733 5.2415 5.3645 6.1452 6.3899 7.1825 7.5486 9.5491 9.5942 k = 0.4200 0.4272 0.3179 ( 5044 PWs) bands (ev): -8.7170 -8.7113 -5.3337 -5.3195 -5.0084 -4.9989 -0.3546 -0.3179 0.3572 0.4391 0.8842 0.9837 3.4242 3.5783 4.1612 4.3654 4.6937 4.7876 5.2458 5.3669 6.0746 6.3345 7.0980 7.4596 9.6329 9.6754 k = 0.4133 0.4388 0.3179 ( 5050 PWs) bands (ev): -8.7109 -8.7048 -5.3317 -5.3163 -5.0092 -4.9989 -0.3384 -0.2961 0.3116 0.3987 0.8259 0.9207 3.5135 3.6591 4.1850 4.3930 4.7155 4.8017 5.2462 5.3669 6.0045 6.2818 7.0120 7.3655 9.7245 9.7640 k = 0.4067 0.4503 0.3179 ( 5046 PWs) bands (ev): -8.7047 -8.6982 -5.3298 -5.3134 -5.0098 -4.9988 -0.3219 -0.2732 0.2672 0.3607 0.7681 0.8587 3.6021 3.7367 4.2118 4.4207 4.7409 4.8156 5.2399 5.3655 5.9359 6.2343 6.9252 7.2675 9.8234 9.8597 k = 0.4000 0.4619 0.3179 ( 5046 PWs) bands (ev): -8.6985 -8.6917 -5.3283 -5.3109 -5.0102 -4.9986 -0.3054 -0.2491 0.2244 0.3257 0.7112 0.7983 3.6893 3.8105 4.2413 4.4480 4.7697 4.8287 5.2241 5.3640 5.8702 6.1940 6.8384 7.1667 9.9293 9.9624 k = 0.3933 0.4734 0.3179 ( 5042 PWs) bands (ev): -8.6924 -8.6853 -5.3270 -5.3087 -5.0104 -4.9981 -0.2892 -0.2240 0.1838 0.2946 0.6555 0.7399 3.7748 3.8802 4.2730 4.4740 4.8014 4.8410 5.1977 5.3627 5.8087 6.1628 6.7528 7.0645 10.0417 10.0717 k = 0.3867 0.4850 0.3179 ( 5050 PWs) bands (ev): -8.6864 -8.6790 -5.3261 -5.3069 -5.0104 -4.9976 -0.2738 -0.1982 0.1457 0.2679 0.6015 0.6840 3.8579 3.9458 4.3062 4.4977 4.8306 4.8561 5.1621 5.3608 5.7528 6.1413 6.6699 6.9619 10.1602 10.1871 k = 0.3800 0.4965 0.3179 ( 5050 PWs) bands (ev): -8.6807 -8.6731 -5.3255 -5.3056 -5.0101 -4.9969 -0.2597 -0.1721 0.1105 0.2462 0.5499 0.6312 3.9383 4.0075 4.3403 4.5178 4.8424 4.8858 5.1212 5.3572 5.7036 6.1294 6.5913 6.8601 10.2839 10.3082 k = 0.3733 0.5081 0.3179 ( 5050 PWs) bands (ev): -8.6754 -8.6676 -5.3252 -5.3047 -5.0097 -4.9961 -0.2474 -0.1459 0.0786 0.2300 0.5012 0.5821 4.0157 4.0656 4.3742 4.5329 4.8390 4.9211 5.0827 5.3520 5.6614 6.1263 6.5191 6.7605 10.4119 10.4339 k = 0.3667 0.5196 0.3179 ( 5054 PWs) bands (ev): -8.6707 -8.6627 -5.3251 -5.3041 -5.0091 -4.9952 -0.2372 -0.1203 0.0502 0.2194 0.4563 0.5374 4.0896 4.1206 4.4068 4.5409 4.8221 4.9471 5.0614 5.3466 5.6248 6.1307 6.4557 6.6646 10.5429 10.5631 k = 0.3600 0.5312 0.3179 ( 5030 PWs) bands (ev): -8.6665 -8.6584 -5.3252 -5.3037 -5.0085 -4.9944 -0.2295 -0.0960 0.0256 0.2142 0.4160 0.4980 4.1599 4.1727 4.4365 4.5397 4.7899 4.9517 5.0722 5.3439 5.5913 6.1409 6.4036 6.5743 10.6751 10.6940 k = 0.3533 0.5427 0.3179 ( 5030 PWs) bands (ev): -8.6631 -8.6549 -5.3254 -5.3037 -5.0080 -4.9937 -0.2241 -0.0740 0.0050 0.2136 0.3817 0.4650 4.2218 4.2260 4.4603 4.5283 4.7464 4.9465 5.1025 5.3467 5.5580 6.1554 6.3650 6.4920 10.8057 10.8239 k = 0.3467 0.5543 0.3179 ( 5028 PWs) bands (ev): -8.6605 -8.6522 -5.3256 -5.3037 -5.0075 -4.9931 -0.2210 -0.0557 -0.0112 0.2161 0.3549 0.4398 4.2671 4.2871 4.4708 4.5098 4.7017 4.9431 5.1337 5.3566 5.5240 6.1717 6.3412 6.4217 10.9307 10.9488 k = 0.3400 0.5658 0.3179 ( 5024 PWs) bands (ev): -8.6589 -8.6505 -5.3258 -5.3038 -5.0071 -4.9927 -0.2195 -0.0424 -0.0227 0.2194 0.3374 0.4238 4.3050 4.3406 4.4547 4.4951 4.6699 4.9429 5.1562 5.3713 5.4931 6.1858 6.3314 6.3699 11.0438 11.0625 k = 0.3333 0.5774 0.3179 ( 5034 PWs) bands (ev): -8.6583 -8.6500 -5.3259 -5.3038 -5.0070 -4.9926 -0.2192 -0.0372 -0.0273 0.2209 0.3313 0.4184 4.3229 4.3697 4.4349 4.4864 4.6600 4.9436 5.1645 5.3802 5.4782 6.1915 6.3300 6.3496 11.1285 11.1397 k = 0.3333 0.5774 0.3179 ( 5034 PWs) bands (ev): -8.6583 -8.6500 -5.3259 -5.3038 -5.0070 -4.9926 -0.2192 -0.0372 -0.0273 0.2209 0.3313 0.4184 4.3229 4.3697 4.4349 4.4864 4.6600 4.9436 5.1645 5.3802 5.4782 6.1915 6.3300 6.3496 11.1285 11.1397 k = 0.3265 0.5656 0.3179 ( 5020 PWs) bands (ev): -8.6589 -8.6506 -5.3258 -5.3037 -5.0071 -4.9927 -0.2193 -0.0392 -0.0258 0.2193 0.3374 0.4239 4.3001 4.3395 4.4572 4.5029 4.6664 4.9415 5.1555 5.3709 5.4946 6.1875 6.3375 6.3627 11.0541 11.0749 k = 0.3197 0.5538 0.3179 ( 5028 PWs) bands (ev): -8.6608 -8.6526 -5.3255 -5.3036 -5.0075 -4.9931 -0.2191 -0.0414 -0.0240 0.2158 0.3543 0.4395 4.2461 4.2827 4.4947 4.5419 4.6790 4.9323 5.1298 5.3556 5.5318 6.1843 6.3619 6.3903 10.9720 10.9935 k = 0.3129 0.5420 0.3179 ( 5036 PWs) bands (ev): -8.6642 -8.6559 -5.3250 -5.3033 -5.0080 -4.9937 -0.2180 -0.0445 -0.0198 0.2128 0.3793 0.4633 4.1803 4.2174 4.5346 4.5865 4.6909 4.9127 5.0931 5.3459 5.5775 6.1915 6.3971 6.4265 10.8915 10.9131 k = 0.3061 0.5302 0.3179 ( 5036 PWs) bands (ev): -8.6689 -8.6608 -5.3245 -5.3029 -5.0086 -4.9944 -0.2153 -0.0488 -0.0110 0.2119 0.4101 0.4934 4.1102 4.1488 4.5731 4.6304 4.6978 4.8826 5.0527 5.3441 5.6277 6.2117 6.4391 6.4693 10.8130 10.8343 k = 0.2993 0.5184 0.3179 ( 5038 PWs) bands (ev): -8.6752 -8.6671 -5.3239 -5.3027 -5.0091 -4.9950 -0.2105 -0.0528 0.0024 0.2142 0.4451 0.5282 4.0391 4.0794 4.6049 4.6659 4.7025 4.8461 5.0155 5.3499 5.6810 6.2439 6.4854 6.5176 10.7365 10.7572 k = 0.2925 0.5067 0.3179 ( 5034 PWs) bands (ev): -8.6831 -8.6751 -5.3236 -5.3028 -5.0091 -4.9952 -0.2031 -0.0550 0.0199 0.2203 0.4833 0.5666 3.9684 4.0102 4.6115 4.6782 4.7304 4.8077 4.9887 5.3618 5.7369 6.2856 6.5350 6.5704 10.6623 10.6821 k = 0.2857 0.4949 0.3179 ( 5034 PWs) bands (ev): -8.6925 -8.6846 -5.3239 -5.3036 -5.0083 -4.9947 -0.1927 -0.0544 0.0411 0.2303 0.5238 0.6078 3.8992 3.9421 4.5756 4.6905 4.7610 4.7799 4.9781 5.3781 5.7952 6.3342 6.5869 6.6270 10.5905 10.6090 k = 0.2789 0.4831 0.3179 ( 5046 PWs) bands (ev): -8.7036 -8.6957 -5.3251 -5.3054 -5.0062 -4.9932 -0.1790 -0.0504 0.0657 0.2444 0.5659 0.6513 3.8322 3.8757 4.5183 4.6707 4.7609 4.8121 4.9830 5.3973 5.8556 6.3877 6.6408 6.6866 10.5210 10.5382 k = 0.2721 0.4713 0.3179 ( 5046 PWs) bands (ev): -8.7162 -8.7084 -5.3275 -5.3087 -5.0024 -4.9900 -0.1618 -0.0425 0.0935 0.2625 0.6094 0.6965 3.7677 3.8115 4.4527 4.6158 4.7823 4.8486 4.9997 5.4179 5.9181 6.4443 6.6964 6.7484 10.4541 10.4698 k = 0.2653 0.4595 0.3179 ( 5044 PWs) bands (ev): -8.7304 -8.7227 -5.3317 -5.3138 -4.9964 -4.9848 -0.1411 -0.0303 0.1242 0.2843 0.6538 0.7431 3.7061 3.7496 4.3843 4.5509 4.8081 4.8822 5.0245 5.4392 5.9822 6.5029 6.7531 6.8117 10.3898 10.4039 k = 0.2585 0.4477 0.3179 ( 5046 PWs) bands (ev): -8.7461 -8.7384 -5.3380 -5.3212 -4.9879 -4.9772 -0.1167 -0.0138 0.1576 0.3099 0.6987 0.7908 3.6476 3.6903 4.3158 4.4830 4.8337 4.9123 5.0551 5.4605 6.0477 6.5624 6.8106 6.8758 10.3282 10.3407 k = 0.2517 0.4360 0.3179 ( 5046 PWs) bands (ev): -8.7633 -8.7556 -5.3466 -5.3310 -4.9764 -4.9669 -0.0888 0.0072 0.1935 0.3391 0.7441 0.8394 3.5924 3.6338 4.2490 4.4148 4.8578 4.9392 5.0896 5.4812 6.1143 6.6223 6.8683 6.9401 10.2696 10.2804 k = 0.2449 0.4242 0.3179 ( 5046 PWs) bands (ev): -8.7819 -8.7742 -5.3577 -5.3434 -4.9620 -4.9536 -0.0576 0.0327 0.2315 0.3717 0.7897 0.8887 3.5405 3.5801 4.1851 4.3478 4.8803 4.9634 5.1264 5.5010 6.1817 6.6820 6.9256 7.0039 10.2141 10.2233 k = 0.2381 0.4124 0.3179 ( 5046 PWs) bands (ev): -8.8017 -8.7941 -5.3714 -5.3583 -4.9445 -4.9373 -0.0232 0.0628 0.2715 0.4076 0.8353 0.9384 3.4921 3.5294 4.1251 4.2830 4.9011 4.9855 5.1644 5.5197 6.2495 6.7414 6.9819 7.0667 10.1619 10.1697 k = 0.2313 0.4006 0.3179 ( 5046 PWs) bands (ev): -8.8228 -8.8151 -5.3876 -5.3756 -4.9242 -4.9180 0.0138 0.0973 0.3132 0.4468 0.8807 0.9884 3.4468 3.4818 4.0697 4.2214 4.9202 5.0059 5.2025 5.5371 6.3173 6.8000 7.0364 7.1278 10.1131 10.1200 k = 0.2245 0.3888 0.3179 ( 5058 PWs) bands (ev): -8.8449 -8.8372 -5.4060 -5.3950 -4.9012 -4.8960 0.0529 0.1362 0.3565 0.4891 0.9259 1.0386 3.4045 3.4374 4.0197 4.1637 4.9377 5.0249 5.2403 5.5532 6.3847 6.8576 7.0885 7.1866 10.0678 10.0745 k = 0.2177 0.3770 0.3179 ( 5064 PWs) bands (ev): -8.8680 -8.8603 -5.4264 -5.4164 -4.8757 -4.8715 0.0938 0.1792 0.4013 0.5345 0.9707 1.0886 3.3647 3.3966 3.9757 4.1105 4.9536 5.0427 5.2772 5.5678 6.4512 6.9140 7.1374 7.2425 10.0261 10.0338 k = 0.2109 0.3653 0.3179 ( 5068 PWs) bands (ev): -8.8919 -8.8842 -5.4486 -5.4395 -4.8480 -4.8446 0.1359 0.2258 0.4476 0.5829 1.0150 1.1385 3.3268 3.3599 3.9382 4.0624 4.9680 5.0593 5.3130 5.5809 6.5164 6.9687 7.1825 7.2948 9.9883 9.9981 k = 0.2041 0.3535 0.3179 ( 5064 PWs) bands (ev): -8.9166 -8.9088 -5.4724 -5.4640 -4.8185 -4.8158 0.1788 0.2753 0.4957 0.6342 1.0588 1.1880 3.2903 3.3276 3.9076 4.0202 4.9810 5.0749 5.3475 5.5924 6.5797 7.0215 7.2229 7.3428 9.9548 9.9674 k = 0.1973 0.3417 0.3179 ( 5070 PWs) bands (ev): -8.9418 -8.9341 -5.4974 -5.4896 -4.7873 -4.7851 0.2221 0.3268 0.5458 0.6883 1.1020 1.2370 3.2553 3.2998 3.8839 3.9844 4.9926 5.0896 5.3806 5.6025 6.6405 7.0718 7.2580 7.3859 9.9260 9.9421 k = 0.1905 0.3299 0.3179 ( 5062 PWs) bands (ev): -8.9674 -8.9597 -5.5234 -5.5162 -4.7547 -4.7530 0.2654 0.3793 0.5983 0.7452 1.1445 1.2853 3.2220 3.2761 3.8672 3.9557 5.0029 5.1033 5.4120 5.6109 6.6984 7.1192 7.2872 7.4235 9.9020 9.9222 k = 0.1837 0.3181 0.3179 ( 5062 PWs) bands (ev): -8.9934 -8.9857 -5.5502 -5.5435 -4.7210 -4.7196 0.3084 0.4315 0.6538 0.8046 1.1865 1.3329 3.1909 3.2563 3.8571 3.9349 5.0120 5.1161 5.4419 5.6179 6.7525 7.1630 7.3099 7.4551 9.8832 9.9080 k = 0.1769 0.3063 0.3179 ( 5070 PWs) bands (ev): -9.0195 -9.0119 -5.5776 -5.5713 -4.6864 -4.6853 0.3508 0.4823 0.7127 0.8664 1.2279 1.3795 3.1625 3.2403 3.8528 3.9229 5.0200 5.1281 5.4702 5.6234 6.8023 7.2028 7.3257 7.4801 9.8698 9.8995 k = 0.1701 0.2946 0.3179 ( 5062 PWs) bands (ev): -9.0457 -9.0382 -5.6053 -5.5994 -4.6513 -4.6502 0.3920 0.5308 0.7752 0.9304 1.2688 1.4252 3.1373 3.2281 3.8534 3.9206 5.0267 5.1393 5.4967 5.6274 6.8470 7.2377 7.3342 7.4983 9.8618 9.8968 k = 0.1633 0.2828 0.3179 ( 5060 PWs) bands (ev): -9.0718 -9.0644 -5.6332 -5.6276 -4.6157 -4.6146 0.4320 0.5764 0.8410 0.9963 1.3094 1.4698 3.1158 3.2198 3.8583 3.9282 5.0324 5.1497 5.5216 5.6300 6.8859 7.2671 7.3352 7.5094 9.8593 9.8999 k = 0.1565 0.2710 0.3179 ( 5064 PWs) bands (ev): -9.0978 -9.0904 -5.6611 -5.6558 -4.5800 -4.5788 0.4704 0.6187 0.9097 1.0639 1.3496 1.5132 3.0986 3.2156 3.8674 3.9453 5.0370 5.1594 5.5445 5.6313 6.9180 7.2896 7.3295 7.5135 9.8624 9.9085 k = 0.1497 0.2592 0.3179 ( 5066 PWs) bands (ev): -9.1234 -9.1162 -5.6888 -5.6838 -4.5443 -4.5430 0.5071 0.6577 0.9803 1.1329 1.3898 1.5554 3.0862 3.2159 3.8812 3.9706 5.0407 5.1685 5.5654 5.6315 6.9428 7.2999 7.3220 7.5106 9.8709 9.9225 k = 0.1429 0.2474 0.3179 ( 5058 PWs) bands (ev): -9.1486 -9.1416 -5.7161 -5.7114 -4.5088 -4.5075 0.5418 0.6933 1.0517 1.2028 1.4301 1.5964 3.0792 3.2211 3.9000 4.0031 5.0434 5.1770 5.5836 5.6313 6.9593 7.2858 7.3246 7.5011 9.8847 9.9415 k = 0.1361 0.2357 0.3179 ( 5062 PWs) bands (ev): -9.1733 -9.1664 -5.7431 -5.7386 -4.4737 -4.4724 0.5746 0.7257 1.1227 1.2735 1.4707 1.6363 3.0781 3.2316 3.9235 4.0415 5.0454 5.1851 5.5970 5.6324 6.9669 7.2586 7.3262 7.4853 9.9037 9.9650 k = 0.1293 0.2239 0.3179 ( 5074 PWs) bands (ev): -9.1974 -9.1907 -5.7694 -5.7652 -4.4393 -4.4379 0.6053 0.7549 1.1921 1.3446 1.5117 1.6752 3.0835 3.2478 3.9516 4.0850 5.0467 5.1929 5.6022 5.6383 6.9649 7.2243 7.3214 7.4639 9.9273 9.9927 k = 0.1224 0.2121 0.3179 ( 5082 PWs) bands (ev): -9.2208 -9.2143 -5.7950 -5.7910 -4.4056 -4.4042 0.6340 0.7809 1.2586 1.4157 1.5531 1.7133 3.0957 3.2701 3.9838 4.1325 5.0476 5.2005 5.5993 5.6486 6.9529 7.1844 7.3094 7.4374 9.9554 10.0238 k = 0.1156 0.2003 0.3179 ( 5078 PWs) bands (ev): -9.2433 -9.2371 -5.8197 -5.8160 -4.3729 -4.3715 0.6606 0.8039 1.3214 1.4865 1.5948 1.7508 3.1153 3.2990 4.0192 4.1831 5.0481 5.2082 5.5918 5.6597 6.9309 7.1400 7.2903 7.4063 9.9873 10.0580 k = 0.1088 0.1885 0.3179 ( 5076 PWs) bands (ev): -9.2650 -9.2590 -5.8436 -5.8400 -4.3413 -4.3400 0.6851 0.8239 1.3798 1.5559 1.6365 1.7881 3.1425 3.3347 4.0573 4.2356 5.0486 5.2160 5.5812 5.6697 6.8993 7.0918 7.2647 7.3710 10.0225 10.0946 k = 0.1020 0.1767 0.3179 ( 5068 PWs) bands (ev): -9.2857 -9.2800 -5.8664 -5.8631 -4.3110 -4.3097 0.7077 0.8410 1.4338 1.6223 1.6788 1.8256 3.1776 3.3773 4.0971 4.2889 5.0495 5.2244 5.5680 5.6778 6.8589 7.0402 7.2334 7.3322 10.0599 10.1332 k = 0.0952 0.1650 0.3179 ( 5076 PWs) bands (ev): -9.3054 -9.3000 -5.8881 -5.8850 -4.2821 -4.2809 0.7283 0.8554 1.4835 1.6808 1.7247 1.8635 3.2207 3.4267 4.1376 4.3416 5.0512 5.2334 5.5526 5.6835 6.8111 6.9854 7.1976 7.2903 10.0976 10.1729 k = 0.0884 0.1532 0.3179 ( 5084 PWs) bands (ev): -9.3240 -9.3189 -5.9086 -5.9057 -4.2548 -4.2536 0.7471 0.8671 1.5293 1.7251 1.7792 1.9018 3.2716 3.4829 4.1781 4.3923 5.0542 5.2433 5.5350 5.6862 6.7574 6.9269 7.1589 7.2460 10.1320 10.2106 k = 0.0816 0.1414 0.3179 ( 5076 PWs) bands (ev): -9.3414 -9.3366 -5.9278 -5.9252 -4.2290 -4.2280 0.7641 0.8764 1.5718 1.7585 1.8382 1.9404 3.3300 3.5453 4.2174 4.4395 5.0592 5.2543 5.5157 5.6855 6.6996 6.8645 7.1192 7.2002 10.1563 10.2286 k = 0.0748 0.1296 0.3179 ( 5088 PWs) bands (ev): -9.3576 -9.3532 -5.9457 -5.9433 -4.2051 -4.2041 0.7794 0.8835 1.6111 1.7853 1.8964 1.9787 3.3954 3.6134 4.2545 4.4813 5.0668 5.2664 5.4951 5.6809 6.6394 6.7979 7.0803 7.1541 10.1611 10.2022 k = 0.0680 0.1178 0.3179 ( 5084 PWs) bands (ev): -9.3725 -9.3685 -5.9623 -5.9601 -4.1829 -4.1820 0.7932 0.8886 1.6476 1.8076 1.9519 2.0163 3.4671 3.6863 4.2885 4.5162 5.0779 5.2793 5.4742 5.6720 6.5780 6.7270 7.0440 7.1089 10.1406 10.1607 k = 0.0612 0.1060 0.3179 ( 5080 PWs) bands (ev): -9.3861 -9.3825 -5.9774 -5.9754 -4.1627 -4.1618 0.8056 0.8919 1.6814 1.8259 2.0037 2.0525 3.5441 3.7630 4.3184 4.5430 5.0928 5.2920 5.4546 5.6582 6.5168 6.6526 7.0114 7.0660 10.0979 10.1195 k = 0.0544 0.0943 0.3179 ( 5076 PWs) bands (ev): -9.3984 -9.3951 -5.9910 -5.9892 -4.1444 -4.1436 0.8167 0.8938 1.7124 1.8409 2.0513 2.0869 3.6252 3.8424 4.3433 4.5607 5.1115 5.3027 5.4388 5.6394 6.4569 6.5758 6.9832 7.0267 10.0472 10.0745 k = 0.0476 0.0825 0.3179 ( 5084 PWs) bands (ev): -9.4093 -9.4064 -6.0031 -6.0016 -4.1281 -4.1275 0.8266 0.8942 1.7407 1.8527 2.0943 2.1190 3.7092 3.9232 4.3622 4.5692 5.1336 5.3085 5.4298 5.6157 6.3994 6.4985 6.9598 6.9921 9.9956 10.0258 k = 0.0408 0.0707 0.3179 ( 5084 PWs) bands (ev): -9.4188 -9.4163 -6.0136 -6.0123 -4.1139 -4.1134 0.8356 0.8936 1.7662 1.8617 2.1323 2.1484 3.7946 4.0038 4.3742 4.5688 5.1584 5.3077 5.4297 5.5876 6.3452 6.4227 6.9408 6.9630 9.9460 9.9761 k = 0.0340 0.0589 0.3179 ( 5076 PWs) bands (ev): -9.4268 -9.4247 -6.0226 -6.0215 -4.1019 -4.1014 0.8436 0.8920 1.7889 1.8679 2.1650 2.1746 3.8798 4.0828 4.3784 4.5600 5.1845 5.3024 5.4363 5.5564 6.2953 6.3514 6.9261 6.9398 9.9003 9.9282 k = 0.0272 0.0471 0.3179 ( 5070 PWs) bands (ev): -9.4334 -9.4317 -6.0299 -6.0291 -4.0920 -4.0916 0.8509 0.8896 1.8088 1.8716 2.1921 2.1971 3.9633 4.1583 4.3737 4.5437 5.2104 5.2968 5.4450 5.5241 6.2510 6.2875 6.9149 6.9223 9.8606 9.8846 k = 0.0204 0.0353 0.3179 ( 5070 PWs) bands (ev): -9.4384 -9.4372 -6.0356 -6.0350 -4.0842 -4.0839 0.8576 0.8866 1.8259 1.8727 2.2133 2.2154 4.0430 4.2285 4.3597 4.5204 5.2341 5.2937 5.4518 5.4939 6.2135 6.2341 6.9068 6.9100 9.8284 9.8474 k = 0.0136 0.0236 0.3179 ( 5074 PWs) bands (ev): -9.4420 -9.4411 -6.0397 -6.0393 -4.0786 -4.0785 0.8636 0.8830 1.8402 1.8713 2.2284 2.2291 4.1173 4.2877 4.3398 4.4904 5.2541 5.2928 5.4546 5.4698 6.1846 6.1943 6.9012 6.9022 9.8054 9.8185 k = 0.0068 0.0118 0.3179 ( 5078 PWs) bands (ev): -9.4441 -9.4436 -6.0421 -6.0419 -4.0753 -4.0752 0.8691 0.8788 1.8519 1.8674 2.2375 2.2375 4.1843 4.2869 4.3621 4.4536 5.2703 5.2905 5.4535 5.4557 6.1662 6.1697 6.8979 6.8980 9.7925 9.7992 k = 0.0000 0.0000 0.3179 ( 5094 PWs) bands (ev): -9.4446 -9.4446 -6.0428 -6.0428 -4.0741 -4.0741 0.8742 0.8742 1.8609 1.8609 2.2404 2.2404 4.2419 4.2419 4.4103 4.4103 5.2828 5.2828 5.4519 5.4519 6.1606 6.1606 6.8967 6.8967 9.7904 9.7904 k = 0.5000 0.2887 0.3179 ( 5036 PWs) bands (ev): -8.7574 -8.7574 -5.3509 -5.3509 -4.9971 -4.9971 -0.4548 -0.4548 0.7604 0.7604 1.4814 1.4814 2.7359 2.7359 4.1174 4.1174 4.6407 4.6407 5.2449 5.2449 6.6885 6.6885 7.8763 7.8763 9.1569 9.1569 k = 0.5000 0.2887 0.3041 ( 5032 PWs) bands (ev): -8.7574 -8.7574 -5.3525 -5.3522 -4.9954 -4.9952 -0.4537 -0.4533 0.7574 0.7602 1.4788 1.4790 2.7394 2.7411 4.1085 4.1205 4.6172 4.6310 5.2516 5.2855 6.6829 6.6879 7.8692 7.8692 9.1489 9.1560 k = 0.5000 0.2887 0.2903 ( 5034 PWs) bands (ev): -8.7575 -8.7575 -5.3569 -5.3563 -4.9903 -4.9898 -0.4498 -0.4489 0.7511 0.7567 1.4713 1.4716 2.7511 2.7545 4.0921 4.1174 4.5738 4.5923 5.3012 5.3615 6.6713 6.6817 7.8483 7.8483 9.1327 9.1463 k = 0.5000 0.2887 0.2765 ( 5034 PWs) bands (ev): -8.7576 -8.7576 -5.3638 -5.3630 -4.9821 -4.9813 -0.4432 -0.4420 0.7417 0.7501 1.4595 1.4598 2.7704 2.7750 4.0652 4.1057 4.5287 4.5426 5.3779 5.4580 6.6540 6.6708 7.8146 7.8146 9.1088 9.1280 k = 0.5000 0.2887 0.2626 ( 5040 PWs) bands (ev): -8.7578 -8.7578 -5.3728 -5.3717 -4.9711 -4.9702 -0.4340 -0.4323 0.7294 0.7403 1.4442 1.4444 2.7955 2.8010 4.0252 4.0818 4.4947 4.4991 5.4673 5.5639 6.6324 6.6571 7.7695 7.7697 9.0784 9.1020 k = 0.5000 0.2887 0.2488 ( 5042 PWs) bands (ev): -8.7580 -8.7580 -5.3833 -5.3822 -4.9579 -4.9569 -0.4224 -0.4202 0.7142 0.7277 1.4262 1.4263 2.8243 2.8300 3.9734 4.0437 4.4724 4.4776 5.5590 5.6714 6.6086 6.6432 7.7148 7.7151 9.0425 9.0695 k = 0.5000 0.2887 0.2350 ( 5050 PWs) bands (ev): -8.7583 -8.7582 -5.3950 -5.3938 -4.9431 -4.9420 -0.4084 -0.4057 0.6966 0.7125 1.4061 1.4067 2.8539 2.8593 3.9150 3.9951 4.4653 4.4770 5.6451 5.7737 6.5861 6.6325 7.6525 7.6530 9.0021 9.0316 k = 0.5000 0.2887 0.2212 ( 5056 PWs) bands (ev): -8.7586 -8.7585 -5.4075 -5.4061 -4.9270 -4.9259 -0.3922 -0.3889 0.6768 0.6950 1.3851 1.3861 2.8806 2.8853 3.8573 3.9438 4.4748 4.4901 5.7182 5.8628 6.5706 6.6297 7.5847 7.5852 8.9585 8.9897 k = 0.5000 0.2887 0.2073 ( 5064 PWs) bands (ev): -8.7589 -8.7589 -5.4203 -5.4189 -4.9102 -4.9091 -0.3740 -0.3702 0.6553 0.6754 1.3639 1.3654 2.9000 2.9039 3.8081 3.8986 4.4969 4.5139 5.7713 5.9289 6.5699 6.6395 7.5138 7.5141 8.9126 8.9452 k = 0.5000 0.2887 0.1935 ( 5064 PWs) bands (ev): -8.7593 -8.7592 -5.4331 -5.4317 -4.8929 -4.8918 -0.3541 -0.3496 0.6324 0.6544 1.3429 1.3450 2.9076 2.9110 3.7742 3.8669 4.5284 4.5459 5.7993 5.9628 6.5907 6.6647 7.4424 7.4428 8.8657 8.8991 k = 0.5000 0.2887 0.1797 ( 5056 PWs) bands (ev): -8.7596 -8.7596 -5.4458 -5.4444 -4.8756 -4.8745 -0.3327 -0.3276 0.6088 0.6322 1.3228 1.3253 2.8997 2.9036 3.7607 3.8539 4.5670 4.5846 5.8009 5.9621 6.6321 6.7031 7.3742 7.3758 8.8186 8.8526 k = 0.5000 0.2887 0.1659 ( 5062 PWs) bands (ev): -8.7600 -8.7599 -5.4581 -5.4568 -4.8584 -4.8574 -0.3102 -0.3045 0.5848 0.6095 1.3039 1.3067 2.8756 2.8807 3.7695 3.8618 4.6112 4.6285 5.7787 5.9324 6.6825 6.7460 7.3160 7.3192 8.7722 8.8066 k = 0.5000 0.2887 0.1520 ( 5058 PWs) bands (ev): -8.7604 -8.7603 -5.4699 -5.4686 -4.8417 -4.8407 -0.2869 -0.2805 0.5611 0.5866 1.2862 1.2894 2.8373 2.8442 3.7991 3.8895 4.6597 4.6766 5.7376 5.8819 6.7240 6.7788 7.2781 7.2833 8.7273 8.7619 k = 0.5000 0.2887 0.1382 ( 5046 PWs) bands (ev): -8.7608 -8.7607 -5.4810 -5.4798 -4.8257 -4.8248 -0.2633 -0.2563 0.5381 0.5640 1.2701 1.2734 2.7889 2.7976 3.8460 3.9342 4.7115 4.7278 5.6823 5.8178 6.7388 6.7850 7.2727 7.2793 8.6846 8.7191 k = 0.5000 0.2887 0.1244 ( 5042 PWs) bands (ev): -8.7611 -8.7610 -5.4913 -5.4902 -4.8106 -4.8097 -0.2397 -0.2322 0.5163 0.5422 1.2556 1.2589 2.7347 2.7448 3.9061 3.9924 4.7654 4.7811 5.6171 5.7448 6.7199 6.7584 7.3026 7.3102 8.6447 8.6790 k = 0.5000 0.2887 0.1106 ( 5054 PWs) bands (ev): -8.7615 -8.7614 -5.5007 -5.4997 -4.7966 -4.7958 -0.2166 -0.2088 0.4961 0.5216 1.2427 1.2460 2.6786 2.6895 3.9761 4.0607 4.8200 4.8351 5.5452 5.6662 6.6745 6.7071 7.3572 7.3660 8.6082 8.6418 k = 0.5000 0.2887 0.0968 ( 5050 PWs) bands (ev): -8.7618 -8.7617 -5.5092 -5.5083 -4.7838 -4.7831 -0.1946 -0.1866 0.4780 0.5025 1.2314 1.2345 2.6237 2.6347 4.0533 4.1365 4.8735 4.8880 5.4700 5.5847 6.6144 6.6426 7.4231 7.4336 8.5755 8.6081 k = 0.5000 0.2887 0.0829 ( 5052 PWs) bands (ev): -8.7621 -8.7620 -5.5166 -5.5158 -4.7724 -4.7718 -0.1741 -0.1661 0.4623 0.4852 1.2217 1.2247 2.5722 2.5827 4.1355 4.2173 4.9227 4.9371 5.3950 5.5030 6.5485 6.5731 7.4913 7.5031 8.5471 8.5779 k = 0.5000 0.2887 0.0691 ( 5040 PWs) bands (ev): -8.7623 -8.7623 -5.5230 -5.5223 -4.7625 -4.7620 -0.1556 -0.1480 0.4493 0.4699 1.2137 1.2163 2.5259 2.5356 4.2210 4.3014 4.9620 4.9783 5.3260 5.4252 6.4826 6.5042 7.5560 7.5684 8.5232 8.5515 k = 0.5000 0.2887 0.0553 ( 5030 PWs) bands (ev): -8.7625 -8.7625 -5.5283 -5.5277 -4.7542 -4.7538 -0.1395 -0.1328 0.4391 0.4567 1.2073 1.2095 2.4865 2.4947 4.3081 4.3863 4.9810 5.0043 5.2733 5.3576 6.4214 6.4397 7.6135 7.6256 8.5043 8.5289 k = 0.5000 0.2887 0.0415 ( 5028 PWs) bands (ev): -8.7627 -8.7627 -5.5324 -5.5319 -4.7477 -4.7474 -0.1263 -0.1207 0.4319 0.4458 1.2024 1.2041 2.4549 2.4614 4.3949 4.4691 4.9684 5.0050 5.2488 5.3095 6.3687 6.3833 7.6613 7.6719 8.4904 8.5104 k = 0.5000 0.2887 0.0276 ( 5020 PWs) bands (ev): -8.7628 -8.7628 -5.5353 -5.5350 -4.7430 -4.7427 -0.1162 -0.1123 0.4275 0.4372 1.1990 1.2002 2.4320 2.4365 4.4782 4.5438 4.9299 4.9756 5.2499 5.2856 6.3282 6.3386 7.6975 7.7054 8.4817 8.4958 k = 0.5000 0.2887 0.0138 ( 5018 PWs) bands (ev): -8.7629 -8.7629 -5.5370 -5.5369 -4.7401 -4.7400 -0.1096 -0.1076 0.4260 0.4310 1.1972 1.1977 2.4185 2.4208 4.5516 4.5956 4.8927 4.9288 5.2609 5.2770 6.3034 6.3088 7.7207 7.7249 8.4781 8.4855 k = 0.5000 0.2887-0.0000 ( 5034 PWs) bands (ev): -8.7629 -8.7629 -5.5375 -5.5375 -4.7391 -4.7391 -0.1067 -0.1067 0.4272 0.4272 1.1967 1.1967 2.4148 2.4148 4.5992 4.5992 4.8911 4.8911 5.2707 5.2707 6.2967 6.2967 7.7300 7.7300 8.4795 8.4795 k = 0.3333 0.5774-0.0000 ( 5082 PWs) bands (ev): -8.6613 -8.6528 -5.3428 -5.3206 -5.0296 -5.0168 0.0625 0.1931 0.4675 0.6065 0.6496 0.8969 2.5563 2.9089 2.9334 3.0588 3.5157 3.5406 6.9312 6.9356 7.1904 7.6616 7.7208 7.8008 11.0639 11.1998 k = 0.3333 0.5774 0.0138 ( 5076 PWs) bands (ev): -8.6613 -8.6528 -5.3427 -5.3205 -5.0295 -5.0167 0.0611 0.1919 0.4643 0.6041 0.6477 0.8938 2.5627 2.9142 2.9395 3.0641 3.5198 3.5446 6.9255 6.9303 7.1854 7.6557 7.7157 7.7954 11.0662 11.1986 k = 0.3333 0.5774 0.0276 ( 5067 PWs) bands (ev): -8.6612 -8.6528 -5.3425 -5.3203 -5.0292 -5.0164 0.0567 0.1883 0.4548 0.5971 0.6419 0.8846 2.5815 2.9301 2.9575 3.0800 3.5319 3.5566 6.9085 6.9145 7.1703 7.6383 7.7004 7.7791 11.0730 11.1953 k = 0.3333 0.5774 0.0415 ( 5049 PWs) bands (ev): -8.6611 -8.6527 -5.3421 -5.3199 -5.0287 -5.0158 0.0496 0.1825 0.4395 0.5858 0.6326 0.8699 2.6125 2.9561 2.9871 3.1061 3.5520 3.5764 6.8803 6.8884 7.1453 7.6096 7.6752 7.7523 11.0843 11.1900 k = 0.3333 0.5774 0.0553 ( 5040 PWs) bands (ev): -8.6610 -8.6526 -5.3416 -5.3194 -5.0280 -5.0151 0.0399 0.1746 0.4189 0.5705 0.6201 0.8501 2.6549 2.9919 3.0275 3.1421 3.5798 3.6038 6.8413 6.8524 7.1106 7.5702 7.6403 7.7151 11.0996 11.1833 k = 0.3333 0.5774 0.0691 ( 5034 PWs) bands (ev): -8.6609 -8.6525 -5.3409 -5.3187 -5.0271 -5.0141 0.0278 0.1647 0.3940 0.5518 0.6047 0.8261 2.7080 3.0370 3.0778 3.1874 3.6150 3.6387 6.7920 6.8068 7.0664 7.5206 7.5961 7.6681 11.1188 11.1756 k = 0.3333 0.5774 0.0829 ( 5049 PWs) bands (ev): -8.6608 -8.6524 -5.3401 -5.3179 -5.0260 -5.0130 0.0136 0.1532 0.3656 0.5302 0.5870 0.7987 2.7707 3.0905 3.1370 3.2414 3.6573 3.6807 6.7328 6.7522 7.0132 7.4617 7.5433 7.6119 11.1411 11.1675 k = 0.3333 0.5774 0.0968 ( 5055 PWs) bands (ev): -8.6606 -8.6522 -5.3393 -5.3171 -5.0249 -5.0117 -0.0023 0.1402 0.3346 0.5065 0.5676 0.7687 2.8423 3.1519 3.2042 3.3033 3.7063 3.7294 6.6645 6.6892 6.9513 7.3944 7.4825 7.5472 11.1594 11.1652 k = 0.3333 0.5774 0.1106 ( 5046 PWs) bands (ev): -8.6605 -8.6520 -5.3383 -5.3161 -5.0236 -5.0103 -0.0196 0.1262 0.3018 0.4813 0.5468 0.7370 2.9217 3.2204 3.2782 3.3725 3.7614 3.7845 6.5876 6.6185 6.8812 7.3197 7.4143 7.4747 11.1519 11.1886 k = 0.3333 0.5774 0.1244 ( 5046 PWs) bands (ev): -8.6603 -8.6519 -5.3372 -5.3150 -5.0221 -5.0088 -0.0379 0.1112 0.2681 0.4551 0.5252 0.7044 3.0080 3.2953 3.3580 3.4482 3.8221 3.8456 6.5030 6.5408 6.8036 7.2385 7.3396 7.3954 11.1451 11.2056 k = 0.3333 0.5774 0.1382 ( 5037 PWs) bands (ev): -8.6601 -8.6517 -5.3361 -5.3139 -5.0207 -5.0072 -0.0568 0.0958 0.2342 0.4286 0.5034 0.6715 3.1004 3.3758 3.4426 3.5294 3.8878 3.9123 6.4114 6.4569 6.7189 7.1520 7.2592 7.3103 11.1395 11.2099 k = 0.3333 0.5774 0.1520 ( 5037 PWs) bands (ev): -8.6599 -8.6515 -5.3350 -5.3128 -5.0191 -5.0056 -0.0761 0.0801 0.2006 0.4023 0.4817 0.6391 3.1982 3.4612 3.5310 3.6155 3.9578 3.9840 6.3137 6.3677 6.6280 7.0612 7.1742 7.2203 11.1350 11.2031 k = 0.3333 0.5774 0.1659 ( 5028 PWs) bands (ev): -8.6597 -8.6513 -5.3338 -5.3117 -5.0176 -5.0039 -0.0952 0.0645 0.1681 0.3766 0.4605 0.6076 3.3004 3.5507 3.6221 3.7054 4.0314 4.0603 6.2106 6.2739 6.5314 6.9673 7.0855 7.1268 11.1318 11.1917 k = 0.3333 0.5774 0.1797 ( 5034 PWs) bands (ev): -8.6595 -8.6511 -5.3327 -5.3105 -5.0161 -5.0023 -0.1139 0.0492 0.1370 0.3520 0.4401 0.5775 3.4065 3.6438 3.7148 3.7982 4.1075 4.1408 6.1030 6.1765 6.4299 6.8715 6.9943 7.0309 11.1298 11.1797 k = 0.3333 0.5774 0.1935 ( 5034 PWs) bands (ev): -8.6593 -8.6509 -5.3315 -5.3094 -5.0146 -5.0007 -0.1319 0.0346 0.1078 0.3288 0.4209 0.5492 3.5155 3.7394 3.8079 3.8927 4.1853 4.2249 5.9919 6.0765 6.3242 6.7751 6.9019 6.9341 11.1289 11.1684 k = 0.3333 0.5774 0.2073 ( 5040 PWs) bands (ev): -8.6591 -8.6507 -5.3305 -5.3084 -5.0132 -4.9992 -0.1487 0.0208 0.0809 0.3073 0.4031 0.5231 3.6267 3.8369 3.9001 3.9876 4.2634 4.3124 5.8783 5.9749 6.2154 6.6795 6.8095 6.8378 11.1290 11.1587 k = 0.3333 0.5774 0.2212 ( 5040 PWs) bands (ev): -8.6589 -8.6506 -5.3295 -5.3074 -5.0118 -4.9978 -0.1642 0.0080 0.0565 0.2878 0.3870 0.4995 3.7390 3.9352 3.9899 4.0812 4.3405 4.4025 5.7634 5.8731 6.1042 6.5863 6.7190 6.7439 11.1299 11.1505 k = 0.3333 0.5774 0.2350 ( 5040 PWs) bands (ev): -8.6588 -8.6504 -5.3286 -5.3065 -5.0106 -4.9965 -0.1782 -0.0034 0.0348 0.2706 0.3726 0.4785 3.8512 4.0330 4.0754 4.1715 4.4146 4.4949 5.6485 5.7725 5.9918 6.4973 6.6320 6.6543 11.1314 11.1439 k = 0.3333 0.5774 0.2488 ( 5046 PWs) bands (ev): -8.6586 -8.6503 -5.3278 -5.3057 -5.0096 -4.9953 -0.1903 -0.0134 0.0162 0.2557 0.3602 0.4605 3.9616 4.1286 4.1547 4.2561 4.4835 4.5886 5.5356 5.6754 5.8797 6.4147 6.5509 6.5714 11.1332 11.1387 k = 0.3333 0.5774 0.2626 ( 5022 PWs) bands (ev): -8.6585 -8.6502 -5.3271 -5.3050 -5.0087 -4.9943 -0.2005 -0.0218 0.0007 0.2433 0.3499 0.4455 4.0674 4.2195 4.2253 4.3320 4.5446 4.6824 5.4273 5.5844 5.7700 6.3409 6.4782 6.4976 11.1347 11.1351 k = 0.3333 0.5774 0.2765 ( 5031 PWs) bands (ev): -8.6584 -8.6501 -5.3266 -5.3045 -5.0080 -4.9936 -0.2086 -0.0285 -0.0115 0.2336 0.3418 0.4337 4.1646 4.2847 4.3020 4.3961 4.5949 4.7734 5.3279 5.5037 5.6659 6.2788 6.4168 6.4358 11.1319 11.1369 k = 0.3333 0.5774 0.2903 ( 5028 PWs) bands (ev): -8.6583 -8.6500 -5.3262 -5.3041 -5.0074 -4.9930 -0.2145 -0.0333 -0.0202 0.2266 0.3360 0.4252 4.2464 4.3301 4.3707 4.4451 4.6316 4.8561 5.2441 5.4385 5.5736 6.2315 6.3698 6.3890 11.1300 11.1384 k = 0.3333 0.5774 0.3041 ( 5022 PWs) bands (ev): -8.6583 -8.6500 -5.3259 -5.3039 -5.0071 -4.9927 -0.2180 -0.0362 -0.0255 0.2223 0.3324 0.4201 4.3027 4.3593 4.4179 4.4759 4.6531 4.9189 5.1858 5.3954 5.5049 6.2017 6.3402 6.3596 11.1289 11.1393 k = 0.3333 0.5774 0.3179 ( 5034 PWs) bands (ev): -8.6583 -8.6500 -5.3259 -5.3038 -5.0070 -4.9926 -0.2192 -0.0372 -0.0273 0.2209 0.3313 0.4184 4.3229 4.3697 4.4349 4.4864 4.6600 4.9436 5.1645 5.3802 5.4782 6.1915 6.3300 6.3496 11.1285 11.1397 Writing output data file BiTeI.save init_run : 0.82s CPU 10.21s WALL ( 1 calls) electrons : 218.60s CPU 225.65s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.25s CPU 1.67s WALL ( 1 calls) Called by electrons: c_bands : 218.58s CPU 225.23s WALL ( 1 calls) v_of_rho : 0.12s CPU 1.03s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.11s CPU 0.57s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.33s WALL ( 310 calls) cegterg : 173.65s CPU 175.28s WALL ( 641 calls) Called by sum_band: Called by *egterg: h_psi : 110.17s CPU 115.57s WALL ( 10751 calls) g_psi : 0.23s CPU 0.37s WALL ( 9800 calls) cdiaghg : 42.21s CPU 39.52s WALL ( 10110 calls) cegterg:over : 12.83s CPU 11.71s WALL ( 9800 calls) cegterg:upda : 1.52s CPU 3.43s WALL ( 9800 calls) cegterg:last : 1.16s CPU 1.78s WALL ( 1571 calls) Called by h_psi: h_psi:vloc : 100.87s CPU 105.43s WALL ( 10751 calls) h_psi:vnl : 9.20s CPU 9.81s WALL ( 10751 calls) add_vuspsi : 1.34s CPU 2.72s WALL ( 10751 calls) General routines calbec : 7.84s CPU 6.92s WALL ( 10751 calls) fft : 0.06s CPU 1.00s WALL ( 13 calls) fftw : 97.45s CPU 100.68s WALL ( 497796 calls) davcio : 0.03s CPU 2.21s WALL ( 620 calls) Parallel routines fft_scatter : 63.55s CPU 63.77s WALL ( 497809 calls) PWSCF : 4m20.16s CPU 5m51.72s WALL This run was terminated on: 15:46:57 5Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=