Program PWSCF v.5.1.1 starts on 7Oct2015 at 22:39:29 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 6 832 832 129 Max 21 21 7 839 839 136 Sum 1003 1003 295 40159 40159 6291 bravais-lattice index = 14 lattice parameter (alat) = 8.1939 a.u. unit-cell volume = 751.5568 (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)= 8.193852 celldm(2)= 1.000000 celldm(3)= 1.577491 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 1.577491 ) 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 0.633918 ) 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 0.0137808), wk = 0.0032258 k( 122) = ( 0.0000000 0.0000000 0.0275617), wk = 0.0032258 k( 123) = ( 0.0000000 0.0000000 0.0413425), wk = 0.0032258 k( 124) = ( 0.0000000 0.0000000 0.0551233), wk = 0.0032258 k( 125) = ( 0.0000000 0.0000000 0.0689041), wk = 0.0032258 k( 126) = ( 0.0000000 0.0000000 0.0826850), wk = 0.0032258 k( 127) = ( 0.0000000 0.0000000 0.0964658), wk = 0.0032258 k( 128) = ( 0.0000000 0.0000000 0.1102466), wk = 0.0032258 k( 129) = ( 0.0000000 0.0000000 0.1240275), wk = 0.0032258 k( 130) = ( 0.0000000 0.0000000 0.1378083), wk = 0.0032258 k( 131) = ( 0.0000000 0.0000000 0.1515891), wk = 0.0032258 k( 132) = ( 0.0000000 0.0000000 0.1653699), wk = 0.0032258 k( 133) = ( 0.0000000 0.0000000 0.1791508), wk = 0.0032258 k( 134) = ( 0.0000000 0.0000000 0.1929316), wk = 0.0032258 k( 135) = ( 0.0000000 0.0000000 0.2067124), wk = 0.0032258 k( 136) = ( 0.0000000 0.0000000 0.2204933), wk = 0.0032258 k( 137) = ( 0.0000000 0.0000000 0.2342741), wk = 0.0032258 k( 138) = ( 0.0000000 0.0000000 0.2480549), wk = 0.0032258 k( 139) = ( 0.0000000 0.0000000 0.2618357), wk = 0.0032258 k( 140) = ( 0.0000000 0.0000000 0.2756166), wk = 0.0032258 k( 141) = ( 0.0000000 0.0000000 0.2893974), wk = 0.0032258 k( 142) = ( 0.0000000 0.0000000 0.3031782), wk = 0.0032258 k( 143) = ( 0.0000000 0.0000000 0.3169591), wk = 0.0032258 k( 144) = ( 0.0000000 0.0000000 0.3169591), wk = 0.0032258 k( 145) = ( 0.0119048 0.0068732 0.3169591), wk = 0.0032258 k( 146) = ( 0.0238095 0.0137464 0.3169591), wk = 0.0032258 k( 147) = ( 0.0357143 0.0206197 0.3169591), wk = 0.0032258 k( 148) = ( 0.0476191 0.0274929 0.3169591), wk = 0.0032258 k( 149) = ( 0.0595238 0.0343661 0.3169591), wk = 0.0032258 k( 150) = ( 0.0714286 0.0412393 0.3169591), wk = 0.0032258 k( 151) = ( 0.0833333 0.0481125 0.3169591), wk = 0.0032258 k( 152) = ( 0.0952381 0.0549857 0.3169591), wk = 0.0032258 k( 153) = ( 0.1071429 0.0618590 0.3169591), wk = 0.0032258 k( 154) = ( 0.1190476 0.0687322 0.3169591), wk = 0.0032258 k( 155) = ( 0.1309524 0.0756054 0.3169591), wk = 0.0032258 k( 156) = ( 0.1428571 0.0824786 0.3169591), wk = 0.0032258 k( 157) = ( 0.1547619 0.0893518 0.3169591), wk = 0.0032258 k( 158) = ( 0.1666667 0.0962250 0.3169591), wk = 0.0032258 k( 159) = ( 0.1785714 0.1030983 0.3169591), wk = 0.0032258 k( 160) = ( 0.1904762 0.1099715 0.3169591), wk = 0.0032258 k( 161) = ( 0.2023810 0.1168447 0.3169591), wk = 0.0032258 k( 162) = ( 0.2142857 0.1237179 0.3169591), wk = 0.0032258 k( 163) = ( 0.2261905 0.1305911 0.3169591), wk = 0.0032258 k( 164) = ( 0.2380952 0.1374644 0.3169591), wk = 0.0032258 k( 165) = ( 0.2500000 0.1443376 0.3169591), wk = 0.0032258 k( 166) = ( 0.2619048 0.1512108 0.3169591), wk = 0.0032258 k( 167) = ( 0.2738095 0.1580840 0.3169591), wk = 0.0032258 k( 168) = ( 0.2857143 0.1649572 0.3169591), wk = 0.0032258 k( 169) = ( 0.2976190 0.1718304 0.3169591), wk = 0.0032258 k( 170) = ( 0.3095238 0.1787037 0.3169591), wk = 0.0032258 k( 171) = ( 0.3214286 0.1855769 0.3169591), wk = 0.0032258 k( 172) = ( 0.3333333 0.1924501 0.3169591), wk = 0.0032258 k( 173) = ( 0.3452381 0.1993233 0.3169591), wk = 0.0032258 k( 174) = ( 0.3571429 0.2061965 0.3169591), wk = 0.0032258 k( 175) = ( 0.3690476 0.2130697 0.3169591), wk = 0.0032258 k( 176) = ( 0.3809524 0.2199430 0.3169591), wk = 0.0032258 k( 177) = ( 0.3928571 0.2268162 0.3169591), wk = 0.0032258 k( 178) = ( 0.4047619 0.2336894 0.3169591), wk = 0.0032258 k( 179) = ( 0.4166667 0.2405626 0.3169591), wk = 0.0032258 k( 180) = ( 0.4285714 0.2474358 0.3169591), wk = 0.0032258 k( 181) = ( 0.4404762 0.2543090 0.3169591), wk = 0.0032258 k( 182) = ( 0.4523810 0.2611823 0.3169591), wk = 0.0032258 k( 183) = ( 0.4642857 0.2680555 0.3169591), wk = 0.0032258 k( 184) = ( 0.4761905 0.2749287 0.3169591), wk = 0.0032258 k( 185) = ( 0.4880952 0.2818019 0.3169591), wk = 0.0032258 k( 186) = ( 0.5000000 0.2886751 0.3169591), wk = 0.0032258 k( 187) = ( 0.5000000 0.2886751 0.3169591), wk = 0.0032258 k( 188) = ( 0.4933333 0.3002221 0.3169591), wk = 0.0032258 k( 189) = ( 0.4866667 0.3117692 0.3169591), wk = 0.0032258 k( 190) = ( 0.4800000 0.3233162 0.3169591), wk = 0.0032258 k( 191) = ( 0.4733333 0.3348632 0.3169591), wk = 0.0032258 k( 192) = ( 0.4666667 0.3464102 0.3169591), wk = 0.0032258 k( 193) = ( 0.4600000 0.3579572 0.3169591), wk = 0.0032258 k( 194) = ( 0.4533333 0.3695042 0.3169591), wk = 0.0032258 k( 195) = ( 0.4466667 0.3810512 0.3169591), wk = 0.0032258 k( 196) = ( 0.4400000 0.3925982 0.3169591), wk = 0.0032258 k( 197) = ( 0.4333333 0.4041452 0.3169591), wk = 0.0032258 k( 198) = ( 0.4266667 0.4156922 0.3169591), wk = 0.0032258 k( 199) = ( 0.4200000 0.4272392 0.3169591), wk = 0.0032258 k( 200) = ( 0.4133333 0.4387862 0.3169591), wk = 0.0032258 k( 201) = ( 0.4066667 0.4503332 0.3169591), wk = 0.0032258 k( 202) = ( 0.4000000 0.4618802 0.3169591), wk = 0.0032258 k( 203) = ( 0.3933333 0.4734272 0.3169591), wk = 0.0032258 k( 204) = ( 0.3866667 0.4849742 0.3169591), wk = 0.0032258 k( 205) = ( 0.3800000 0.4965212 0.3169591), wk = 0.0032258 k( 206) = ( 0.3733333 0.5080682 0.3169591), wk = 0.0032258 k( 207) = ( 0.3666667 0.5196152 0.3169591), wk = 0.0032258 k( 208) = ( 0.3600000 0.5311622 0.3169591), wk = 0.0032258 k( 209) = ( 0.3533333 0.5427092 0.3169591), wk = 0.0032258 k( 210) = ( 0.3466667 0.5542563 0.3169591), wk = 0.0032258 k( 211) = ( 0.3400000 0.5658033 0.3169591), wk = 0.0032258 k( 212) = ( 0.3333333 0.5773503 0.3169591), wk = 0.0032258 k( 213) = ( 0.3333333 0.5773503 0.3169591), wk = 0.0032258 k( 214) = ( 0.3265306 0.5655676 0.3169591), wk = 0.0032258 k( 215) = ( 0.3197279 0.5537850 0.3169591), wk = 0.0032258 k( 216) = ( 0.3129252 0.5420023 0.3169591), wk = 0.0032258 k( 217) = ( 0.3061224 0.5302196 0.3169591), wk = 0.0032258 k( 218) = ( 0.2993197 0.5184370 0.3169591), wk = 0.0032258 k( 219) = ( 0.2925170 0.5066543 0.3169591), wk = 0.0032258 k( 220) = ( 0.2857143 0.4948717 0.3169591), wk = 0.0032258 k( 221) = ( 0.2789116 0.4830890 0.3169591), wk = 0.0032258 k( 222) = ( 0.2721088 0.4713063 0.3169591), wk = 0.0032258 k( 223) = ( 0.2653061 0.4595237 0.3169591), wk = 0.0032258 k( 224) = ( 0.2585034 0.4477410 0.3169591), wk = 0.0032258 k( 225) = ( 0.2517007 0.4359584 0.3169591), wk = 0.0032258 k( 226) = ( 0.2448980 0.4241757 0.3169591), wk = 0.0032258 k( 227) = ( 0.2380952 0.4123931 0.3169591), wk = 0.0032258 k( 228) = ( 0.2312925 0.4006104 0.3169591), wk = 0.0032258 k( 229) = ( 0.2244898 0.3888277 0.3169591), wk = 0.0032258 k( 230) = ( 0.2176871 0.3770451 0.3169591), wk = 0.0032258 k( 231) = ( 0.2108843 0.3652624 0.3169591), wk = 0.0032258 k( 232) = ( 0.2040816 0.3534798 0.3169591), wk = 0.0032258 k( 233) = ( 0.1972789 0.3416971 0.3169591), wk = 0.0032258 k( 234) = ( 0.1904762 0.3299144 0.3169591), wk = 0.0032258 k( 235) = ( 0.1836735 0.3181318 0.3169591), wk = 0.0032258 k( 236) = ( 0.1768707 0.3063491 0.3169591), wk = 0.0032258 k( 237) = ( 0.1700680 0.2945665 0.3169591), wk = 0.0032258 k( 238) = ( 0.1632653 0.2827838 0.3169591), wk = 0.0032258 k( 239) = ( 0.1564626 0.2710012 0.3169591), wk = 0.0032258 k( 240) = ( 0.1496599 0.2592185 0.3169591), wk = 0.0032258 k( 241) = ( 0.1428571 0.2474358 0.3169591), wk = 0.0032258 k( 242) = ( 0.1360544 0.2356532 0.3169591), wk = 0.0032258 k( 243) = ( 0.1292517 0.2238705 0.3169591), wk = 0.0032258 k( 244) = ( 0.1224490 0.2120879 0.3169591), wk = 0.0032258 k( 245) = ( 0.1156463 0.2003052 0.3169591), wk = 0.0032258 k( 246) = ( 0.1088435 0.1885225 0.3169591), wk = 0.0032258 k( 247) = ( 0.1020408 0.1767399 0.3169591), wk = 0.0032258 k( 248) = ( 0.0952381 0.1649572 0.3169591), wk = 0.0032258 k( 249) = ( 0.0884354 0.1531746 0.3169591), wk = 0.0032258 k( 250) = ( 0.0816327 0.1413919 0.3169591), wk = 0.0032258 k( 251) = ( 0.0748299 0.1296092 0.3169591), wk = 0.0032258 k( 252) = ( 0.0680272 0.1178266 0.3169591), wk = 0.0032258 k( 253) = ( 0.0612245 0.1060439 0.3169591), wk = 0.0032258 k( 254) = ( 0.0544218 0.0942613 0.3169591), wk = 0.0032258 k( 255) = ( 0.0476191 0.0824786 0.3169591), wk = 0.0032258 k( 256) = ( 0.0408163 0.0706960 0.3169591), wk = 0.0032258 k( 257) = ( 0.0340136 0.0589133 0.3169591), wk = 0.0032258 k( 258) = ( 0.0272109 0.0471306 0.3169591), wk = 0.0032258 k( 259) = ( 0.0204082 0.0353480 0.3169591), wk = 0.0032258 k( 260) = ( 0.0136054 0.0235653 0.3169591), wk = 0.0032258 k( 261) = ( 0.0068027 0.0117827 0.3169591), wk = 0.0032258 k( 262) = ( 0.0000000 0.0000000 0.3169591), wk = 0.0032258 k( 263) = ( 0.5000000 0.2886751 0.3169591), wk = 0.0032258 k( 264) = ( 0.5000000 0.2886751 0.3031782), wk = 0.0032258 k( 265) = ( 0.5000000 0.2886751 0.2893974), wk = 0.0032258 k( 266) = ( 0.5000000 0.2886751 0.2756166), wk = 0.0032258 k( 267) = ( 0.5000000 0.2886751 0.2618357), wk = 0.0032258 k( 268) = ( 0.5000000 0.2886751 0.2480549), wk = 0.0032258 k( 269) = ( 0.5000000 0.2886751 0.2342741), wk = 0.0032258 k( 270) = ( 0.5000000 0.2886751 0.2204933), wk = 0.0032258 k( 271) = ( 0.5000000 0.2886751 0.2067124), wk = 0.0032258 k( 272) = ( 0.5000000 0.2886751 0.1929316), wk = 0.0032258 k( 273) = ( 0.5000000 0.2886751 0.1791508), wk = 0.0032258 k( 274) = ( 0.5000000 0.2886751 0.1653699), wk = 0.0032258 k( 275) = ( 0.5000000 0.2886751 0.1515891), wk = 0.0032258 k( 276) = ( 0.5000000 0.2886751 0.1378083), wk = 0.0032258 k( 277) = ( 0.5000000 0.2886751 0.1240275), wk = 0.0032258 k( 278) = ( 0.5000000 0.2886751 0.1102466), wk = 0.0032258 k( 279) = ( 0.5000000 0.2886751 0.0964658), wk = 0.0032258 k( 280) = ( 0.5000000 0.2886751 0.0826850), wk = 0.0032258 k( 281) = ( 0.5000000 0.2886751 0.0689041), wk = 0.0032258 k( 282) = ( 0.5000000 0.2886751 0.0551233), wk = 0.0032258 k( 283) = ( 0.5000000 0.2886751 0.0413425), wk = 0.0032258 k( 284) = ( 0.5000000 0.2886751 0.0275617), wk = 0.0032258 k( 285) = ( 0.5000000 0.2886751 0.0137808), 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 0.0137808), wk = 0.0032258 k( 289) = ( 0.3333333 0.5773503 0.0275617), wk = 0.0032258 k( 290) = ( 0.3333333 0.5773503 0.0413425), wk = 0.0032258 k( 291) = ( 0.3333333 0.5773503 0.0551233), wk = 0.0032258 k( 292) = ( 0.3333333 0.5773503 0.0689041), wk = 0.0032258 k( 293) = ( 0.3333333 0.5773503 0.0826850), wk = 0.0032258 k( 294) = ( 0.3333333 0.5773503 0.0964658), wk = 0.0032258 k( 295) = ( 0.3333333 0.5773503 0.1102466), wk = 0.0032258 k( 296) = ( 0.3333333 0.5773503 0.1240275), wk = 0.0032258 k( 297) = ( 0.3333333 0.5773503 0.1378083), wk = 0.0032258 k( 298) = ( 0.3333333 0.5773503 0.1515891), wk = 0.0032258 k( 299) = ( 0.3333333 0.5773503 0.1653699), wk = 0.0032258 k( 300) = ( 0.3333333 0.5773503 0.1791508), wk = 0.0032258 k( 301) = ( 0.3333333 0.5773503 0.1929316), wk = 0.0032258 k( 302) = ( 0.3333333 0.5773503 0.2067124), wk = 0.0032258 k( 303) = ( 0.3333333 0.5773503 0.2204933), wk = 0.0032258 k( 304) = ( 0.3333333 0.5773503 0.2342741), wk = 0.0032258 k( 305) = ( 0.3333333 0.5773503 0.2480549), wk = 0.0032258 k( 306) = ( 0.3333333 0.5773503 0.2618357), wk = 0.0032258 k( 307) = ( 0.3333333 0.5773503 0.2756166), wk = 0.0032258 k( 308) = ( 0.3333333 0.5773503 0.2893974), wk = 0.0032258 k( 309) = ( 0.3333333 0.5773503 0.3031782), wk = 0.0032258 k( 310) = ( 0.3333333 0.5773503 0.3169591), 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 0.1768708 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 0.0816326 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 0.1768708 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 0.0816326 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: 40159 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 ( 839) G-vector shells 0.00 Mb ( 430) 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 184.2 secs Computing kpt #: 2 total cpu time spent up to now is 225.8 secs Computing kpt #: 3 total cpu time spent up to now is 275.6 secs Computing kpt #: 4 total cpu time spent up to now is 297.8 secs Computing kpt #: 5 total cpu time spent up to now is 350.6 secs Computing kpt #: 6 total cpu time spent up to now is 386.8 secs Computing kpt #: 7 total cpu time spent up to now is 404.1 secs Computing kpt #: 8 total cpu time spent up to now is 456.1 secs Computing kpt #: 9 total cpu time spent up to now is 475.7 secs Computing kpt #: 10 total cpu time spent up to now is 535.9 secs Computing kpt #: 11 total cpu time spent up to now is 536.6 secs Computing kpt #: 12 total cpu time spent up to now is 537.2 secs Computing kpt #: 13 total cpu time spent up to now is 538.1 secs Computing kpt #: 14 total cpu time spent up to now is 538.8 secs Computing kpt #: 15 total cpu time spent up to now is 539.5 secs Computing kpt #: 16 total cpu time spent up to now is 540.1 secs Computing kpt #: 17 total cpu time spent up to now is 540.6 secs Computing kpt #: 18 total cpu time spent up to now is 541.2 secs Computing kpt #: 19 total cpu time spent up to now is 541.8 secs Computing kpt #: 20 total cpu time spent up to now is 542.9 secs Computing kpt #: 21 total cpu time spent up to now is 543.5 secs Computing kpt #: 22 total cpu time spent up to now is 544.1 secs Computing kpt #: 23 total cpu time spent up to now is 544.6 secs Computing kpt #: 24 total cpu time spent up to now is 545.2 secs Computing kpt #: 25 total cpu time spent up to now is 545.7 secs Computing kpt #: 26 total cpu time spent up to now is 546.5 secs Computing kpt #: 27 total cpu time spent up to now is 547.1 secs Computing kpt #: 28 total cpu time spent up to now is 547.7 secs Computing kpt #: 29 total cpu time spent up to now is 548.2 secs Computing kpt #: 30 total cpu time spent up to now is 548.7 secs Computing kpt #: 31 total cpu time spent up to now is 549.1 secs Computing kpt #: 32 total cpu time spent up to now is 567.1 secs Computing kpt #: 33 total cpu time spent up to now is 585.4 secs Computing kpt #: 34 total cpu time spent up to now is 606.0 secs Computing kpt #: 35 total cpu time spent up to now is 614.9 secs Computing kpt #: 36 total cpu time spent up to now is 615.5 secs Computing kpt #: 37 total cpu time spent up to now is 615.9 secs Computing kpt #: 38 total cpu time spent up to now is 616.4 secs Computing kpt #: 39 total cpu time spent up to now is 616.8 secs Computing kpt #: 40 total cpu time spent up to now is 617.2 secs Computing kpt #: 41 total cpu time spent up to now is 617.7 secs Computing kpt #: 42 total cpu time spent up to now is 618.2 secs Computing kpt #: 43 total cpu time spent up to now is 618.8 secs Computing kpt #: 44 total cpu time spent up to now is 619.3 secs Computing kpt #: 45 total cpu time spent up to now is 619.8 secs Computing kpt #: 46 total cpu time spent up to now is 620.4 secs Computing kpt #: 47 total cpu time spent up to now is 621.0 secs Computing kpt #: 48 total cpu time spent up to now is 621.5 secs Computing kpt #: 49 total cpu time spent up to now is 622.2 secs Computing kpt #: 50 total cpu time spent up to now is 622.6 secs Computing kpt #: 51 total cpu time spent up to now is 623.0 secs Computing kpt #: 52 total cpu time spent up to now is 623.5 secs Computing kpt #: 53 total cpu time spent up to now is 624.0 secs Computing kpt #: 54 total cpu time spent up to now is 624.5 secs Computing kpt #: 55 total cpu time spent up to now is 624.9 secs Computing kpt #: 56 total cpu time spent up to now is 625.4 secs Computing kpt #: 57 total cpu time spent up to now is 625.9 secs Computing kpt #: 58 total cpu time spent up to now is 626.4 secs Computing kpt #: 59 total cpu time spent up to now is 626.9 secs Computing kpt #: 60 total cpu time spent up to now is 627.4 secs Computing kpt #: 61 total cpu time spent up to now is 627.9 secs Computing kpt #: 62 total cpu time spent up to now is 628.4 secs Computing kpt #: 63 total cpu time spent up to now is 628.9 secs Computing kpt #: 64 total cpu time spent up to now is 629.5 secs Computing kpt #: 65 total cpu time spent up to now is 630.1 secs Computing kpt #: 66 total cpu time spent up to now is 630.8 secs Computing kpt #: 67 total cpu time spent up to now is 631.6 secs Computing kpt #: 68 total cpu time spent up to now is 632.3 secs Computing kpt #: 69 total cpu time spent up to now is 633.0 secs Computing kpt #: 70 total cpu time spent up to now is 633.7 secs Computing kpt #: 71 total cpu time spent up to now is 634.4 secs Computing kpt #: 72 total cpu time spent up to now is 635.1 secs Computing kpt #: 73 total cpu time spent up to now is 635.9 secs Computing kpt #: 74 total cpu time spent up to now is 636.6 secs Computing kpt #: 75 total cpu time spent up to now is 637.2 secs Computing kpt #: 76 total cpu time spent up to now is 637.9 secs Computing kpt #: 77 total cpu time spent up to now is 638.5 secs Computing kpt #: 78 total cpu time spent up to now is 639.2 secs Computing kpt #: 79 total cpu time spent up to now is 639.8 secs Computing kpt #: 80 total cpu time spent up to now is 640.5 secs Computing kpt #: 81 total cpu time spent up to now is 641.2 secs Computing kpt #: 82 total cpu time spent up to now is 642.0 secs Computing kpt #: 83 total cpu time spent up to now is 642.7 secs Computing kpt #: 84 total cpu time spent up to now is 643.4 secs Computing kpt #: 85 total cpu time spent up to now is 644.1 secs Computing kpt #: 86 total cpu time spent up to now is 645.0 secs Computing kpt #: 87 total cpu time spent up to now is 645.7 secs Computing kpt #: 88 total cpu time spent up to now is 646.9 secs Computing kpt #: 89 total cpu time spent up to now is 647.7 secs Computing kpt #: 90 total cpu time spent up to now is 648.3 secs Computing kpt #: 91 total cpu time spent up to now is 649.0 secs Computing kpt #: 92 total cpu time spent up to now is 649.8 secs Computing kpt #: 93 total cpu time spent up to now is 650.7 secs Computing kpt #: 94 total cpu time spent up to now is 651.6 secs Computing kpt #: 95 total cpu time spent up to now is 652.2 secs Computing kpt #: 96 total cpu time spent up to now is 653.0 secs Computing kpt #: 97 total cpu time spent up to now is 653.8 secs Computing kpt #: 98 total cpu time spent up to now is 654.6 secs Computing kpt #: 99 total cpu time spent up to now is 655.2 secs Computing kpt #: 100 total cpu time spent up to now is 655.8 secs Computing kpt #: 101 total cpu time spent up to now is 656.4 secs Computing kpt #: 102 total cpu time spent up to now is 657.0 secs Computing kpt #: 103 total cpu time spent up to now is 657.6 secs Computing kpt #: 104 total cpu time spent up to now is 658.2 secs Computing kpt #: 105 total cpu time spent up to now is 658.8 secs Computing kpt #: 106 total cpu time spent up to now is 659.4 secs Computing kpt #: 107 total cpu time spent up to now is 660.1 secs Computing kpt #: 108 total cpu time spent up to now is 660.8 secs Computing kpt #: 109 total cpu time spent up to now is 661.4 secs Computing kpt #: 110 total cpu time spent up to now is 662.1 secs Computing kpt #: 111 total cpu time spent up to now is 662.7 secs Computing kpt #: 112 total cpu time spent up to now is 663.4 secs Computing kpt #: 113 total cpu time spent up to now is 664.0 secs Computing kpt #: 114 total cpu time spent up to now is 664.6 secs Computing kpt #: 115 total cpu time spent up to now is 665.2 secs Computing kpt #: 116 total cpu time spent up to now is 665.9 secs Computing kpt #: 117 total cpu time spent up to now is 666.5 secs Computing kpt #: 118 total cpu time spent up to now is 667.2 secs Computing kpt #: 119 total cpu time spent up to now is 667.9 secs Computing kpt #: 120 total cpu time spent up to now is 668.5 secs Computing kpt #: 121 total cpu time spent up to now is 669.1 secs Computing kpt #: 122 total cpu time spent up to now is 669.7 secs Computing kpt #: 123 total cpu time spent up to now is 670.3 secs Computing kpt #: 124 total cpu time spent up to now is 670.9 secs Computing kpt #: 125 total cpu time spent up to now is 671.7 secs Computing kpt #: 126 total cpu time spent up to now is 672.4 secs Computing kpt #: 127 total cpu time spent up to now is 673.1 secs Computing kpt #: 128 total cpu time spent up to now is 673.8 secs Computing kpt #: 129 total cpu time spent up to now is 674.4 secs Computing kpt #: 130 total cpu time spent up to now is 675.1 secs Computing kpt #: 131 total cpu time spent up to now is 675.7 secs Computing kpt #: 132 total cpu time spent up to now is 676.3 secs Computing kpt #: 133 total cpu time spent up to now is 676.9 secs Computing kpt #: 134 total cpu time spent up to now is 677.7 secs Computing kpt #: 135 total cpu time spent up to now is 678.4 secs Computing kpt #: 136 total cpu time spent up to now is 679.0 secs Computing kpt #: 137 total cpu time spent up to now is 679.6 secs Computing kpt #: 138 total cpu time spent up to now is 680.2 secs Computing kpt #: 139 total cpu time spent up to now is 680.8 secs Computing kpt #: 140 total cpu time spent up to now is 681.3 secs Computing kpt #: 141 total cpu time spent up to now is 681.8 secs Computing kpt #: 142 total cpu time spent up to now is 682.4 secs Computing kpt #: 143 total cpu time spent up to now is 683.0 secs Computing kpt #: 144 total cpu time spent up to now is 683.5 secs Computing kpt #: 145 total cpu time spent up to now is 684.2 secs Computing kpt #: 146 total cpu time spent up to now is 685.0 secs Computing kpt #: 147 total cpu time spent up to now is 685.6 secs Computing kpt #: 148 total cpu time spent up to now is 686.2 secs Computing kpt #: 149 total cpu time spent up to now is 686.7 secs Computing kpt #: 150 total cpu time spent up to now is 687.3 secs Computing kpt #: 151 total cpu time spent up to now is 687.9 secs Computing kpt #: 152 total cpu time spent up to now is 688.5 secs Computing kpt #: 153 total cpu time spent up to now is 689.2 secs Computing kpt #: 154 total cpu time spent up to now is 689.9 secs Computing kpt #: 155 total cpu time spent up to now is 690.6 secs Computing kpt #: 156 total cpu time spent up to now is 691.2 secs Computing kpt #: 157 total cpu time spent up to now is 691.8 secs Computing kpt #: 158 total cpu time spent up to now is 692.5 secs Computing kpt #: 159 total cpu time spent up to now is 693.1 secs Computing kpt #: 160 total cpu time spent up to now is 693.7 secs Computing kpt #: 161 total cpu time spent up to now is 694.2 secs Computing kpt #: 162 total cpu time spent up to now is 694.8 secs Computing kpt #: 163 total cpu time spent up to now is 695.3 secs Computing kpt #: 164 total cpu time spent up to now is 695.9 secs Computing kpt #: 165 total cpu time spent up to now is 696.4 secs Computing kpt #: 166 total cpu time spent up to now is 697.0 secs Computing kpt #: 167 total cpu time spent up to now is 697.6 secs Computing kpt #: 168 total cpu time spent up to now is 698.1 secs Computing kpt #: 169 total cpu time spent up to now is 698.6 secs Computing kpt #: 170 total cpu time spent up to now is 699.2 secs Computing kpt #: 171 total cpu time spent up to now is 699.7 secs Computing kpt #: 172 total cpu time spent up to now is 700.2 secs Computing kpt #: 173 total cpu time spent up to now is 700.7 secs Computing kpt #: 174 total cpu time spent up to now is 701.2 secs Computing kpt #: 175 total cpu time spent up to now is 701.8 secs Computing kpt #: 176 total cpu time spent up to now is 702.3 secs Computing kpt #: 177 total cpu time spent up to now is 703.3 secs Computing kpt #: 178 total cpu time spent up to now is 703.9 secs Computing kpt #: 179 total cpu time spent up to now is 704.4 secs Computing kpt #: 180 total cpu time spent up to now is 704.9 secs Computing kpt #: 181 total cpu time spent up to now is 705.4 secs Computing kpt #: 182 total cpu time spent up to now is 706.0 secs Computing kpt #: 183 total cpu time spent up to now is 706.5 secs Computing kpt #: 184 total cpu time spent up to now is 707.0 secs Computing kpt #: 185 total cpu time spent up to now is 707.6 secs Computing kpt #: 186 total cpu time spent up to now is 708.3 secs Computing kpt #: 187 total cpu time spent up to now is 708.9 secs Computing kpt #: 188 total cpu time spent up to now is 709.4 secs Computing kpt #: 189 total cpu time spent up to now is 710.0 secs Computing kpt #: 190 total cpu time spent up to now is 710.5 secs Computing kpt #: 191 total cpu time spent up to now is 711.0 secs Computing kpt #: 192 total cpu time spent up to now is 711.5 secs Computing kpt #: 193 total cpu time spent up to now is 712.1 secs Computing kpt #: 194 total cpu time spent up to now is 712.6 secs Computing kpt #: 195 total cpu time spent up to now is 713.1 secs Computing kpt #: 196 total cpu time spent up to now is 713.7 secs Computing kpt #: 197 total cpu time spent up to now is 714.2 secs Computing kpt #: 198 total cpu time spent up to now is 714.8 secs Computing kpt #: 199 total cpu time spent up to now is 715.5 secs Computing kpt #: 200 total cpu time spent up to now is 716.0 secs Computing kpt #: 201 total cpu time spent up to now is 716.5 secs Computing kpt #: 202 total cpu time spent up to now is 717.0 secs Computing kpt #: 203 total cpu time spent up to now is 717.6 secs Computing kpt #: 204 total cpu time spent up to now is 718.1 secs Computing kpt #: 205 total cpu time spent up to now is 718.7 secs Computing kpt #: 206 total cpu time spent up to now is 719.2 secs Computing kpt #: 207 total cpu time spent up to now is 719.8 secs Computing kpt #: 208 total cpu time spent up to now is 720.5 secs Computing kpt #: 209 total cpu time spent up to now is 721.2 secs Computing kpt #: 210 total cpu time spent up to now is 721.8 secs Computing kpt #: 211 total cpu time spent up to now is 722.5 secs Computing kpt #: 212 total cpu time spent up to now is 723.2 secs Computing kpt #: 213 total cpu time spent up to now is 724.0 secs Computing kpt #: 214 total cpu time spent up to now is 724.6 secs Computing kpt #: 215 total cpu time spent up to now is 725.2 secs Computing kpt #: 216 total cpu time spent up to now is 725.8 secs Computing kpt #: 217 total cpu time spent up to now is 726.5 secs Computing kpt #: 218 total cpu time spent up to now is 727.1 secs Computing kpt #: 219 total cpu time spent up to now is 727.7 secs Computing kpt #: 220 total cpu time spent up to now is 728.3 secs Computing kpt #: 221 total cpu time spent up to now is 728.9 secs Computing kpt #: 222 total cpu time spent up to now is 729.4 secs Computing kpt #: 223 total cpu time spent up to now is 730.0 secs Computing kpt #: 224 total cpu time spent up to now is 730.5 secs Computing kpt #: 225 total cpu time spent up to now is 731.1 secs Computing kpt #: 226 total cpu time spent up to now is 731.7 secs Computing kpt #: 227 total cpu time spent up to now is 732.3 secs Computing kpt #: 228 total cpu time spent up to now is 732.9 secs Computing kpt #: 229 total cpu time spent up to now is 733.4 secs Computing kpt #: 230 total cpu time spent up to now is 733.9 secs Computing kpt #: 231 total cpu time spent up to now is 734.5 secs Computing kpt #: 232 total cpu time spent up to now is 735.1 secs Computing kpt #: 233 total cpu time spent up to now is 735.7 secs Computing kpt #: 234 total cpu time spent up to now is 736.2 secs Computing kpt #: 235 total cpu time spent up to now is 736.7 secs Computing kpt #: 236 total cpu time spent up to now is 737.4 secs Computing kpt #: 237 total cpu time spent up to now is 738.0 secs Computing kpt #: 238 total cpu time spent up to now is 738.5 secs Computing kpt #: 239 total cpu time spent up to now is 739.1 secs Computing kpt #: 240 total cpu time spent up to now is 739.6 secs Computing kpt #: 241 total cpu time spent up to now is 740.2 secs Computing kpt #: 242 total cpu time spent up to now is 740.8 secs Computing kpt #: 243 total cpu time spent up to now is 741.3 secs Computing kpt #: 244 total cpu time spent up to now is 741.9 secs Computing kpt #: 245 total cpu time spent up to now is 742.4 secs Computing kpt #: 246 total cpu time spent up to now is 743.0 secs Computing kpt #: 247 total cpu time spent up to now is 743.6 secs Computing kpt #: 248 total cpu time spent up to now is 744.3 secs Computing kpt #: 249 total cpu time spent up to now is 745.1 secs Computing kpt #: 250 total cpu time spent up to now is 745.8 secs Computing kpt #: 251 total cpu time spent up to now is 746.6 secs Computing kpt #: 252 total cpu time spent up to now is 747.3 secs Computing kpt #: 253 total cpu time spent up to now is 748.0 secs Computing kpt #: 254 total cpu time spent up to now is 748.7 secs Computing kpt #: 255 total cpu time spent up to now is 749.3 secs Computing kpt #: 256 total cpu time spent up to now is 749.9 secs Computing kpt #: 257 total cpu time spent up to now is 750.6 secs Computing kpt #: 258 total cpu time spent up to now is 751.2 secs Computing kpt #: 259 total cpu time spent up to now is 751.8 secs Computing kpt #: 260 total cpu time spent up to now is 752.4 secs Computing kpt #: 261 total cpu time spent up to now is 752.9 secs Computing kpt #: 262 total cpu time spent up to now is 753.4 secs Computing kpt #: 263 total cpu time spent up to now is 753.9 secs Computing kpt #: 264 total cpu time spent up to now is 754.4 secs Computing kpt #: 265 total cpu time spent up to now is 754.9 secs Computing kpt #: 266 total cpu time spent up to now is 755.6 secs Computing kpt #: 267 total cpu time spent up to now is 756.2 secs Computing kpt #: 268 total cpu time spent up to now is 756.7 secs Computing kpt #: 269 total cpu time spent up to now is 757.3 secs Computing kpt #: 270 total cpu time spent up to now is 757.8 secs Computing kpt #: 271 total cpu time spent up to now is 758.3 secs Computing kpt #: 272 total cpu time spent up to now is 758.8 secs Computing kpt #: 273 total cpu time spent up to now is 759.3 secs Computing kpt #: 274 total cpu time spent up to now is 759.8 secs Computing kpt #: 275 total cpu time spent up to now is 760.4 secs Computing kpt #: 276 total cpu time spent up to now is 760.8 secs Computing kpt #: 277 total cpu time spent up to now is 761.2 secs Computing kpt #: 278 total cpu time spent up to now is 761.7 secs Computing kpt #: 279 total cpu time spent up to now is 762.3 secs Computing kpt #: 280 total cpu time spent up to now is 762.7 secs Computing kpt #: 281 total cpu time spent up to now is 763.2 secs Computing kpt #: 282 total cpu time spent up to now is 763.6 secs Computing kpt #: 283 total cpu time spent up to now is 764.1 secs Computing kpt #: 284 total cpu time spent up to now is 764.5 secs Computing kpt #: 285 total cpu time spent up to now is 764.9 secs Computing kpt #: 286 total cpu time spent up to now is 765.4 secs Computing kpt #: 287 total cpu time spent up to now is 766.1 secs Computing kpt #: 288 total cpu time spent up to now is 766.9 secs Computing kpt #: 289 total cpu time spent up to now is 767.6 secs Computing kpt #: 290 total cpu time spent up to now is 768.5 secs Computing kpt #: 291 total cpu time spent up to now is 769.3 secs Computing kpt #: 292 total cpu time spent up to now is 770.0 secs Computing kpt #: 293 total cpu time spent up to now is 770.8 secs Computing kpt #: 294 total cpu time spent up to now is 771.5 secs Computing kpt #: 295 total cpu time spent up to now is 772.3 secs Computing kpt #: 296 total cpu time spent up to now is 773.1 secs Computing kpt #: 297 total cpu time spent up to now is 774.0 secs Computing kpt #: 298 total cpu time spent up to now is 775.0 secs Computing kpt #: 299 total cpu time spent up to now is 776.5 secs Computing kpt #: 300 total cpu time spent up to now is 777.6 secs Computing kpt #: 301 total cpu time spent up to now is 778.8 secs Computing kpt #: 302 total cpu time spent up to now is 779.9 secs Computing kpt #: 303 total cpu time spent up to now is 780.7 secs Computing kpt #: 304 total cpu time spent up to now is 781.4 secs Computing kpt #: 305 total cpu time spent up to now is 782.1 secs Computing kpt #: 306 total cpu time spent up to now is 782.8 secs Computing kpt #: 307 total cpu time spent up to now is 783.6 secs Computing kpt #: 308 total cpu time spent up to now is 784.3 secs Computing kpt #: 309 total cpu time spent up to now is 785.0 secs Computing kpt #: 310 total cpu time spent up to now is 785.8 secs ethr = 5.56E-11, avg # of iterations = 29.7 total cpu time spent up to now is 785.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5107 PWs) bands (ev): -9.7237 -9.7237 -5.2745 -5.2745 -4.8318 -4.8318 1.0610 1.0610 2.0706 2.0706 2.3153 2.3153 3.1051 3.1051 4.6465 4.6465 5.3281 5.3281 5.4219 5.4219 7.3160 7.3160 7.3553 7.3553 10.0238 10.0238 k = 0.0119 0.0069-0.0000 ( 5101 PWs) bands (ev): -9.7231 -9.7225 -5.2744 -5.2736 -4.8322 -4.8320 1.0492 1.0661 2.0558 2.0588 2.2816 2.3607 3.0671 3.1548 4.6267 4.6707 5.3245 5.3246 5.4211 5.4264 7.2840 7.3209 7.3587 7.3631 10.0217 10.0327 k = 0.0238 0.0137-0.0000 ( 5105 PWs) bands (ev): -9.7208 -9.7196 -5.2732 -5.2716 -4.8334 -4.8329 1.0309 1.0643 2.0116 2.0297 2.2653 2.4040 3.0453 3.2127 4.6119 4.6987 5.3141 5.3149 5.4230 5.4345 7.2366 7.3053 7.3620 7.3753 10.0256 10.0481 k = 0.0357 0.0206-0.0000 ( 5099 PWs) bands (ev): -9.7168 -9.7151 -5.2710 -5.2686 -4.8352 -4.8345 1.0063 1.0555 1.9479 1.9899 2.2592 2.4340 3.0446 3.2761 4.6027 4.7301 5.2978 5.3002 5.4262 5.4452 7.1780 7.2806 7.3623 7.3814 10.0341 10.0691 k = 0.0476 0.0275-0.0000 ( 5087 PWs) bands (ev): -9.7112 -9.7088 -5.2679 -5.2646 -4.8377 -4.8367 0.9757 1.0397 1.8753 1.9433 2.2543 2.4446 3.0676 3.3428 4.5995 4.7642 5.2765 5.2812 5.4297 5.4576 7.1099 7.2488 7.3594 7.3802 10.0453 10.0936 k = 0.0595 0.0344-0.0000 ( 5087 PWs) bands (ev): -9.7038 -9.7008 -5.2638 -5.2597 -4.8409 -4.8396 0.9396 1.0168 1.7999 1.8922 2.2461 2.4353 3.1123 3.4111 4.6030 4.8005 5.2509 5.2580 5.4332 5.4714 7.0340 7.2109 7.3533 7.3726 10.0570 10.1192 k = 0.0714 0.0412-0.0000 ( 5071 PWs) bands (ev): -9.6947 -9.6912 -5.2589 -5.2538 -4.8448 -4.8431 0.8984 0.9870 1.7247 1.8381 2.2330 2.4102 3.1734 3.4790 4.6136 4.8380 5.2212 5.2304 5.4365 5.4864 6.9522 7.1676 7.3443 7.3597 10.0671 10.1427 k = 0.0833 0.0481-0.0000 ( 5071 PWs) bands (ev): -9.6841 -9.6800 -5.2532 -5.2472 -4.8493 -4.8472 0.8527 0.9506 1.6515 1.7822 2.2143 2.3737 3.2450 3.5450 4.6317 4.8757 5.1880 5.1981 5.4397 5.5025 6.8662 7.1203 7.3323 7.3422 10.0733 10.1611 k = 0.0952 0.0550-0.0000 ( 5067 PWs) bands (ev): -9.6718 -9.6671 -5.2469 -5.2398 -4.8545 -4.8519 0.8030 0.9080 1.5811 1.7254 2.1900 2.3295 3.3225 3.6076 4.6577 4.9114 5.1525 5.1609 5.4428 5.5202 6.7778 7.0703 7.3175 7.3208 10.0737 10.1712 k = 0.1071 0.0619-0.0000 ( 5063 PWs) bands (ev): -9.6579 -9.6527 -5.2402 -5.2319 -4.8602 -4.8570 0.7500 0.8599 1.5138 1.6683 2.1607 2.2802 3.4026 3.6655 4.6916 4.9406 5.1183 5.1185 5.4460 5.5397 6.6890 7.0192 7.2958 7.3001 10.0665 10.1702 k = 0.1190 0.0687-0.0000 ( 5057 PWs) bands (ev): -9.6425 -9.6367 -5.2331 -5.2236 -4.8664 -4.8625 0.6945 0.8072 1.4498 1.6112 2.1267 2.2273 3.4831 3.7176 4.7328 4.9515 5.0710 5.0961 5.4491 5.5615 6.6013 6.9687 7.2677 7.2802 10.0502 10.1562 k = 0.1310 0.0756-0.0000 ( 5045 PWs) bands (ev): -9.6255 -9.6193 -5.2260 -5.2151 -4.8730 -4.8682 0.6371 0.7510 1.3885 1.5545 2.0886 2.1719 3.5624 3.7632 4.7806 4.9296 5.0186 5.0993 5.4522 5.5861 6.5164 6.9203 7.2368 7.2581 10.0236 10.1280 k = 0.1429 0.0825-0.0000 ( 5045 PWs) bands (ev): -9.6072 -9.6004 -5.2192 -5.2067 -4.8797 -4.8739 0.5785 0.6922 1.3298 1.4983 2.0472 2.1150 3.6391 3.8020 4.8328 4.8810 4.9629 5.1207 5.4551 5.6138 6.4358 6.8753 7.2034 7.2341 9.9864 10.0861 k = 0.1548 0.0894-0.0000 ( 5045 PWs) bands (ev): -9.5874 -9.5802 -5.2129 -5.1989 -4.8862 -4.8794 0.5194 0.6321 1.2730 1.4426 2.0029 2.0569 3.7125 3.8337 4.8181 4.8734 4.9189 5.1470 5.4578 5.6445 6.3613 6.8351 7.1680 7.2083 9.9395 10.0325 k = 0.1667 0.0962-0.0000 ( 5037 PWs) bands (ev): -9.5663 -9.5586 -5.2077 -5.1919 -4.8923 -4.8843 0.4604 0.5715 1.2178 1.3876 1.9565 1.9984 3.7816 3.8583 4.7463 4.8285 4.9596 5.1726 5.4602 5.6773 6.2948 6.8006 7.1309 7.1814 9.8843 9.9698 k = 0.1786 0.1031-0.0000 ( 5045 PWs) bands (ev): -9.5439 -9.5359 -5.2040 -5.1865 -4.8975 -4.8882 0.4022 0.5113 1.1638 1.3333 1.9084 1.9398 3.8459 3.8754 4.6681 4.7642 5.0181 5.1950 5.4624 5.7099 6.2390 6.7728 7.0928 7.1537 9.8228 9.9008 k = 0.1905 0.1100-0.0000 ( 5045 PWs) bands (ev): -9.5204 -9.5119 -5.2023 -5.1831 -4.9012 -4.8907 0.3452 0.4524 1.1107 1.2798 1.8593 1.8814 3.8845 3.9044 4.5855 4.6987 5.0757 5.2134 5.4645 5.7382 6.1980 6.7524 7.0544 7.1258 9.7568 9.8278 k = 0.2024 0.1168-0.0000 ( 5045 PWs) bands (ev): -9.4957 -9.4869 -5.2032 -5.1825 -4.9030 -4.8914 0.2899 0.3952 1.0584 1.2269 1.8097 1.8237 3.8848 3.9558 4.5005 4.6349 5.1293 5.2275 5.4670 5.7564 6.1766 6.7397 7.0165 7.0983 9.6880 9.7527 k = 0.2143 0.1237-0.0000 ( 5037 PWs) bands (ev): -9.4700 -9.4609 -5.2070 -5.1851 -4.9022 -4.8899 0.2366 0.3404 1.0067 1.1748 1.7600 1.7669 3.8751 3.9975 4.4169 4.5755 5.1761 5.2374 5.4702 5.7592 6.1788 6.7345 6.9804 7.0721 9.6178 9.6768 k = 0.2262 0.1306-0.0000 ( 5035 PWs) bands (ev): -9.4434 -9.4339 -5.2140 -5.1913 -4.8987 -4.8860 0.1858 0.2883 0.9556 1.1235 1.7105 1.7113 3.8541 4.0229 4.3423 4.5230 5.2141 5.2434 5.4747 5.7463 6.2033 6.7353 6.9485 7.0482 9.5474 9.6012 k = 0.2381 0.1375-0.0000 ( 5031 PWs) bands (ev): -9.4160 -9.4063 -5.2243 -5.2012 -4.8924 -4.8797 0.1377 0.2393 0.9052 1.0730 1.6571 1.6618 3.8207 4.0187 4.2910 4.4795 5.2418 5.2456 5.4808 5.7217 6.2442 6.7384 6.9250 7.0277 9.4776 9.5268 k = 0.2500 0.1443-0.0000 ( 5033 PWs) bands (ev): -9.3879 -9.3779 -5.2377 -5.2147 -4.8835 -4.8710 0.0925 0.1935 0.8555 1.0235 1.6047 1.6141 3.7750 3.9737 4.2754 4.4460 5.2444 5.2591 5.4880 5.6903 6.2940 6.7374 6.9167 7.0123 9.4092 9.4542 k = 0.2619 0.1512-0.0000 ( 5029 PWs) bands (ev): -9.3592 -9.3491 -5.2542 -5.2314 -4.8722 -4.8603 0.0503 0.1510 0.8066 0.9751 1.5542 1.5677 3.7180 3.8982 4.2863 4.4225 5.2399 5.2668 5.4950 5.6557 6.3463 6.7261 6.9291 7.0038 9.3425 9.3839 k = 0.2738 0.1581-0.0000 ( 5025 PWs) bands (ev): -9.3301 -9.3199 -5.2732 -5.2509 -4.8590 -4.8478 0.0113 0.1120 0.7588 0.9278 1.5059 1.5228 3.6518 3.8082 4.3087 4.4077 5.2324 5.2668 5.5004 5.6203 6.3960 6.7053 6.9611 7.0049 9.2782 9.3161 k = 0.2857 0.1650-0.0000 ( 5019 PWs) bands (ev): -9.3007 -9.2904 -5.2944 -5.2727 -4.8443 -4.8339 -0.0246 0.0765 0.7122 0.8817 1.4598 1.4797 3.5787 3.7124 4.3351 4.4000 5.2220 5.2609 5.5029 5.5852 6.4384 6.6793 7.0072 7.0177 9.2164 9.2514 k = 0.2976 0.1718-0.0000 ( 5015 PWs) bands (ev): -9.2711 -9.2608 -5.3175 -5.2965 -4.8285 -4.8189 -0.0572 0.0442 0.6672 0.8371 1.4161 1.4385 3.5009 3.6146 4.3625 4.3980 5.2087 5.2505 5.5019 5.5512 6.4708 6.6516 7.0441 7.0628 9.1576 9.1898 k = 0.3095 0.1787-0.0000 ( 5016 PWs) bands (ev): -9.2416 -9.2314 -5.3419 -5.3218 -4.8119 -4.8032 -0.0866 0.0152 0.6240 0.7940 1.3749 1.3994 3.4204 3.5170 4.3897 4.4004 5.1928 5.2368 5.4972 5.5189 6.4920 6.6239 7.0838 7.1249 9.1018 9.1315 k = 0.3214 0.1856-0.0000 ( 5016 PWs) bands (ev): -9.2123 -9.2022 -5.3674 -5.3481 -4.7950 -4.7870 -0.1129 -0.0109 0.5829 0.7525 1.3364 1.3624 3.3389 3.4208 4.4062 4.4164 5.1743 5.2206 5.4885 5.4891 6.5031 6.5973 7.1350 7.1910 9.0493 9.0767 k = 0.3333 0.1925-0.0000 ( 5018 PWs) bands (ev): -9.1835 -9.1736 -5.3936 -5.3752 -4.7778 -4.7706 -0.1362 -0.0342 0.5442 0.7128 1.3006 1.3277 3.2576 3.3270 4.4147 4.4424 5.1535 5.2025 5.4603 5.4780 6.5063 6.5723 7.1947 7.2594 9.0003 9.0255 k = 0.3452 0.1993-0.0000 ( 5030 PWs) bands (ev): -9.1552 -9.1456 -5.4200 -5.4025 -4.7608 -4.7543 -0.1566 -0.0550 0.5083 0.6750 1.2676 1.2954 3.1777 3.2362 4.4254 4.4676 5.1305 5.1828 5.4344 5.4646 6.5039 6.5492 7.2598 7.3284 8.9547 8.9781 k = 0.3571 0.2062-0.0000 ( 5034 PWs) bands (ev): -9.1277 -9.1184 -5.4463 -5.4298 -4.7441 -4.7383 -0.1742 -0.0738 0.4755 0.6393 1.2373 1.2654 3.1000 3.1492 4.4379 4.4922 5.1058 5.1618 5.4109 5.4493 6.4979 6.5281 7.3275 7.3968 8.9128 8.9344 k = 0.3690 0.2131-0.0000 ( 5034 PWs) bands (ev): -9.1013 -9.0924 -5.4721 -5.4567 -4.7279 -4.7227 -0.1892 -0.0908 0.4462 0.6056 1.2099 1.2378 3.0254 3.0665 4.4521 4.5163 5.0797 5.1399 5.3897 5.4329 6.4897 6.5090 7.3957 7.4634 8.8746 8.8945 k = 0.3810 0.2199-0.0000 ( 5030 PWs) bands (ev): -9.0761 -9.0677 -5.4971 -5.4828 -4.7124 -4.7078 -0.2018 -0.1064 0.4205 0.5740 1.1854 1.2126 2.9546 2.9887 4.4676 4.5397 5.0525 5.1170 5.3708 5.4158 6.4806 6.4919 7.4627 7.5271 8.8402 8.8584 k = 0.3929 0.2268-0.0000 ( 5026 PWs) bands (ev): -9.0524 -9.0446 -5.5209 -5.5077 -4.6978 -4.6938 -0.2121 -0.1209 0.3988 0.5446 1.1636 1.1898 2.8882 2.9163 4.4843 4.5626 5.0248 5.0935 5.3542 5.3987 6.4711 6.4769 7.5271 7.5871 8.8096 8.8262 k = 0.4048 0.2337-0.0000 ( 5026 PWs) bands (ev): -9.0304 -9.0232 -5.5431 -5.5312 -4.6843 -4.6809 -0.2202 -0.1345 0.3812 0.5173 1.1447 1.1693 2.8269 2.8498 4.5021 4.5847 4.9970 5.0695 5.3398 5.3820 6.4617 6.4637 7.5877 7.6424 8.7827 8.7978 k = 0.4167 0.2406-0.0000 ( 5030 PWs) bands (ev): -9.0103 -9.0038 -5.5635 -5.5529 -4.6720 -4.6690 -0.2262 -0.1475 0.3676 0.4922 1.1285 1.1512 2.7713 2.7897 4.5209 4.6059 4.9699 5.0450 5.3274 5.3661 6.4524 6.4529 7.6435 7.6923 8.7597 8.7732 k = 0.4286 0.2474-0.0000 ( 5020 PWs) bands (ev): -8.9922 -8.9865 -5.5818 -5.5726 -4.6610 -4.6585 -0.2303 -0.1599 0.3581 0.4691 1.1150 1.1354 2.7218 2.7364 4.5405 4.6258 4.9442 5.0204 5.3172 5.3513 6.4429 6.4448 7.6938 7.7363 8.7403 8.7523 k = 0.4405 0.2543-0.0000 ( 5022 PWs) bands (ev): -8.9765 -8.9717 -5.5976 -5.5898 -4.6515 -4.6495 -0.2325 -0.1717 0.3523 0.4480 1.1042 1.1218 2.6791 2.6904 4.5607 4.6435 4.9209 4.9959 5.3090 5.3380 6.4351 6.4377 7.7379 7.7736 8.7245 8.7348 k = 0.4524 0.2612-0.0000 ( 5018 PWs) bands (ev): -8.9633 -8.9594 -5.6108 -5.6045 -4.6435 -4.6419 -0.2330 -0.1829 0.3502 0.4288 1.0958 1.1104 2.6435 2.6520 4.5812 4.6580 4.9014 4.9718 5.3029 5.3264 6.4289 6.4316 7.7752 7.8040 8.7123 8.7207 k = 0.4643 0.2681-0.0000 ( 5012 PWs) bands (ev): -8.9528 -8.9497 -5.6210 -5.6163 -4.6372 -4.6360 -0.2317 -0.1933 0.3513 0.4116 1.0899 1.1011 2.6156 2.6216 4.6017 4.6676 4.8876 4.9486 5.2987 5.3165 6.4242 6.4266 7.8054 7.8271 8.7033 8.7098 k = 0.4762 0.2749-0.0000 ( 5002 PWs) bands (ev): -8.9450 -8.9429 -5.6283 -5.6251 -4.6326 -4.6318 -0.2288 -0.2028 0.3555 0.3962 1.0864 1.0939 2.5956 2.5994 4.6216 4.6706 4.8812 4.9270 5.2966 5.3085 6.4211 6.4229 7.8282 7.8427 8.6973 8.7018 k = 0.4881 0.2818-0.0000 ( 5010 PWs) bands (ev): -8.9401 -8.9390 -5.6323 -5.6307 -4.6297 -4.6293 -0.2244 -0.2112 0.3622 0.3828 1.0850 1.0889 2.5838 2.5857 4.6400 4.6663 4.8831 4.9078 5.2966 5.3025 6.4195 6.4204 7.8434 7.8507 8.6943 8.6966 k = 0.5000 0.2887-0.0000 ( 5002 PWs) bands (ev): -8.9381 -8.9381 -5.6331 -5.6331 -4.6286 -4.6286 -0.2185 -0.2185 0.3714 0.3714 1.0859 1.0859 2.5805 2.5805 4.6555 4.6555 4.8926 4.8926 5.2985 5.2985 6.4193 6.4193 7.8509 7.8509 8.6941 8.6941 k = 0.5000 0.2887-0.0000 ( 5002 PWs) bands (ev): -8.9381 -8.9381 -5.6331 -5.6331 -4.6286 -4.6286 -0.2185 -0.2185 0.3714 0.3714 1.0859 1.0859 2.5805 2.5805 4.6555 4.6555 4.8926 4.8926 5.2985 5.2985 6.4193 6.4193 7.8509 7.8509 8.6941 8.6941 k = 0.4933 0.3002-0.0000 ( 5010 PWs) bands (ev): -8.9381 -8.9372 -5.6335 -5.6320 -4.6295 -4.6292 -0.2222 -0.2135 0.3579 0.3847 1.0665 1.1027 2.5798 2.5836 4.6035 4.6932 4.8095 4.9450 5.2838 5.3479 6.4072 6.4396 7.8413 7.8598 8.6872 8.7165 k = 0.4867 0.3118-0.0000 ( 5010 PWs) bands (ev): -8.9374 -8.9356 -5.6330 -5.6301 -4.6318 -4.6313 -0.2247 -0.2072 0.3441 0.3976 1.0446 1.1168 2.5815 2.5888 4.5391 4.6919 4.7375 4.9509 5.3173 5.4155 6.4036 6.4683 7.8316 7.8674 8.6960 8.7534 k = 0.4800 0.3233-0.0000 ( 5010 PWs) bands (ev): -8.9359 -8.9332 -5.6318 -5.6274 -4.6356 -4.6348 -0.2261 -0.1997 0.3300 0.4102 1.0207 1.1281 2.5856 2.5962 4.4640 4.5956 4.7412 4.9213 5.3859 5.4930 6.4091 6.5054 7.8223 7.8734 8.7204 8.8037 k = 0.4733 0.3349-0.0000 ( 5020 PWs) bands (ev): -8.9337 -8.9301 -5.6299 -5.6240 -4.6409 -4.6397 -0.2264 -0.1908 0.3157 0.4224 0.9951 1.1367 2.5921 2.6056 4.3802 4.4877 4.7416 4.8745 5.4690 5.5763 6.4245 6.5512 7.8135 7.8775 8.7598 8.8663 k = 0.4667 0.3464-0.0000 ( 5026 PWs) bands (ev): -8.9307 -8.9263 -5.6273 -5.6198 -4.6475 -4.6460 -0.2257 -0.1806 0.3012 0.4342 0.9682 1.1427 2.6010 2.6168 4.2899 4.3790 4.7305 4.8193 5.5562 5.6633 6.4502 6.6057 7.8056 7.8798 8.8130 8.9396 k = 0.4600 0.3580-0.0000 ( 5030 PWs) bands (ev): -8.9270 -8.9218 -5.6240 -5.6150 -4.6553 -4.6535 -0.2241 -0.1692 0.2866 0.4456 0.9404 1.1462 2.6119 2.6295 4.1953 4.2714 4.7077 4.7587 5.6442 5.7524 6.4863 6.6683 7.7984 7.8805 8.8785 9.0224 k = 0.4533 0.3695-0.0000 ( 5030 PWs) bands (ev): -8.9227 -8.9166 -5.6201 -5.6096 -4.6644 -4.6621 -0.2216 -0.1564 0.2719 0.4564 0.9122 1.1475 2.6249 2.6438 4.0985 4.1660 4.6727 4.6947 5.7321 5.8423 6.5322 6.7379 7.7920 7.8799 8.9548 9.1133 k = 0.4467 0.3811-0.0000 ( 5024 PWs) bands (ev): -8.9178 -8.9109 -5.6157 -5.6037 -4.6745 -4.6718 -0.2185 -0.1424 0.2573 0.4666 0.8840 1.1468 2.6395 2.6594 4.0011 4.0637 4.6179 4.6364 5.8203 5.9325 6.5866 6.8132 7.7863 7.8783 9.0404 9.2111 k = 0.4400 0.3926-0.0000 ( 5022 PWs) bands (ev): -8.9123 -8.9046 -5.6110 -5.5974 -4.6856 -4.6824 -0.2147 -0.1272 0.2428 0.4761 0.8564 1.1442 2.6555 2.6762 3.9048 3.9650 4.5464 4.5825 5.9091 6.0226 6.6479 6.8926 7.7813 7.8760 9.1337 9.3147 k = 0.4333 0.4041-0.0000 ( 5022 PWs) bands (ev): -8.9064 -8.8979 -5.6058 -5.5907 -4.6974 -4.6937 -0.2105 -0.1108 0.2286 0.4848 0.8297 1.1399 2.6724 2.6943 3.8111 3.8703 4.4700 4.5230 5.9987 6.1127 6.7139 6.9743 7.7769 7.8732 9.2336 9.4231 k = 0.4267 0.4157-0.0000 ( 5018 PWs) bands (ev): -8.9000 -8.8908 -5.6005 -5.5838 -4.7099 -4.7056 -0.2060 -0.0934 0.2148 0.4927 0.8042 1.1341 2.6897 2.7137 3.7211 3.7802 4.3911 4.4581 6.0890 6.2029 6.7823 7.0566 7.7734 7.8702 9.3389 9.5355 k = 0.4200 0.4272-0.0000 ( 5020 PWs) bands (ev): -8.8933 -8.8834 -5.5951 -5.5767 -4.7228 -4.7179 -0.2013 -0.0751 0.2015 0.4996 0.7802 1.1269 2.7067 2.7346 3.6359 3.6952 4.3107 4.3889 6.1795 6.2930 6.8512 7.1379 7.7707 7.8670 9.4487 9.6510 k = 0.4133 0.4388-0.0000 ( 5016 PWs) bands (ev): -8.8864 -8.8758 -5.5897 -5.5697 -4.7359 -4.7303 -0.1966 -0.0559 0.1890 0.5056 0.7580 1.1183 2.7229 2.7568 3.5564 3.6158 4.2298 4.3168 6.2696 6.3825 6.9184 7.2166 7.7693 7.8638 9.5622 9.7690 k = 0.4067 0.4503-0.0000 ( 5020 PWs) bands (ev): -8.8793 -8.8682 -5.5844 -5.5629 -4.7489 -4.7427 -0.1921 -0.0360 0.1774 0.5107 0.7376 1.1083 2.7376 2.7803 3.4833 3.5428 4.1495 4.2431 6.3585 6.4710 6.9824 7.2916 7.7693 7.8608 9.6789 9.8891 k = 0.4000 0.4619-0.0000 ( 5020 PWs) bands (ev): -8.8722 -8.8605 -5.5794 -5.5564 -4.7617 -4.7548 -0.1878 -0.0156 0.1667 0.5149 0.7191 1.0972 2.7505 2.8050 3.4171 3.4765 4.0707 4.1691 6.4451 6.5573 7.0416 7.3615 7.7711 7.8581 9.7984 10.0108 k = 0.3933 0.4734-0.0000 ( 5030 PWs) bands (ev): -8.8652 -8.8529 -5.5748 -5.5503 -4.7740 -4.7664 -0.1839 0.0049 0.1573 0.5183 0.7024 1.0849 2.7610 2.8304 3.3582 3.4176 3.9948 4.0960 6.5284 6.6403 7.0949 7.4256 7.7748 7.8560 9.9204 10.1337 k = 0.3867 0.4850-0.0000 ( 5030 PWs) bands (ev): -8.8583 -8.8456 -5.5707 -5.5448 -4.7856 -4.7772 -0.1804 0.0254 0.1491 0.5210 0.6875 1.0716 2.7689 2.8564 3.3068 3.3662 3.9229 4.0249 6.6073 6.7185 7.1413 7.4833 7.7804 7.8548 10.0449 10.2577 k = 0.3800 0.4965-0.0000 ( 5030 PWs) bands (ev): -8.8518 -8.8386 -5.5672 -5.5399 -4.7962 -4.7872 -0.1775 0.0452 0.1423 0.5233 0.6741 1.0575 2.7741 2.8827 3.2627 3.3221 3.8564 3.9570 6.6806 6.7903 7.1806 7.5348 7.7870 7.8548 10.1718 10.3824 k = 0.3733 0.5081-0.0000 ( 5032 PWs) bands (ev): -8.8457 -8.8322 -5.5643 -5.5358 -4.8056 -4.7960 -0.1752 0.0638 0.1373 0.5253 0.6622 1.0431 2.7767 2.9089 3.2259 3.2846 3.7971 3.8934 6.7473 6.8539 7.2127 7.5805 7.7934 7.8562 10.3011 10.5076 k = 0.3667 0.5196-0.0000 ( 5032 PWs) bands (ev): -8.8401 -8.8263 -5.5621 -5.5325 -4.8137 -4.8035 -0.1734 0.0802 0.1342 0.5272 0.6515 1.0288 2.7773 2.9350 3.1960 3.2523 3.7465 3.8352 6.8063 6.9074 7.2382 7.6211 7.7984 7.8593 10.4329 10.6326 k = 0.3600 0.5312-0.0000 ( 5032 PWs) bands (ev): -8.8353 -8.8213 -5.5605 -5.5301 -4.8204 -4.8096 -0.1721 0.0930 0.1339 0.5294 0.6419 1.0153 2.7764 2.9605 3.1726 3.2232 3.7064 3.7838 6.8569 6.9495 7.2581 7.6571 7.8013 7.8630 10.5668 10.7561 k = 0.3533 0.5427-0.0000 ( 5040 PWs) bands (ev): -8.8313 -8.8171 -5.5595 -5.5284 -4.8255 -4.8143 -0.1713 0.1011 0.1367 0.5323 0.6331 1.0034 2.7750 2.9851 3.1553 3.1958 3.6780 3.7402 6.8983 6.9793 7.2734 7.6883 7.8025 7.8661 10.7017 10.8752 k = 0.3467 0.5543-0.0000 ( 5042 PWs) bands (ev): -8.8283 -8.8139 -5.5590 -5.5274 -4.8290 -4.8176 -0.1709 0.1049 0.1413 0.5359 0.6252 0.9939 2.7736 3.0079 3.1436 3.1700 3.6618 3.7054 6.9298 6.9970 7.2845 7.7132 7.8033 7.8674 10.8348 10.9822 k = 0.3400 0.5658-0.0000 ( 5042 PWs) bands (ev): -8.8264 -8.8120 -5.5588 -5.5269 -4.8311 -4.8195 -0.1707 0.1064 0.1452 0.5397 0.6188 0.9877 2.7727 3.0266 3.1371 3.1483 3.6570 3.6803 6.9503 7.0047 7.2916 7.7291 7.8049 7.8668 10.9553 11.0598 k = 0.3333 0.5774-0.0000 ( 5046 PWs) bands (ev): -8.8258 -8.8113 -5.5588 -5.5268 -4.8317 -4.8201 -0.1707 0.1068 0.1467 0.5417 0.6159 0.9855 2.7724 3.0346 3.1348 3.1390 3.6597 3.6680 6.9577 7.0062 7.2941 7.7343 7.8065 7.8660 11.0137 11.0955 k = 0.3333 0.5774-0.0000 ( 5046 PWs) bands (ev): -8.8258 -8.8113 -5.5588 -5.5268 -4.8317 -4.8201 -0.1707 0.1068 0.1467 0.5417 0.6159 0.9855 2.7724 3.0346 3.1348 3.1390 3.6597 3.6680 6.9577 7.0062 7.2941 7.7343 7.8065 7.8660 11.0137 11.0955 k = 0.3265 0.5656-0.0000 ( 5038 PWs) bands (ev): -8.8265 -8.8120 -5.5587 -5.5269 -4.8311 -4.8196 -0.1707 0.1063 0.1452 0.5384 0.6201 0.9879 2.7727 3.0260 3.1388 3.1481 3.6570 3.6800 6.9500 7.0054 7.2913 7.7298 7.8030 7.8675 10.9740 11.0520 k = 0.3197 0.5538-0.0000 ( 5034 PWs) bands (ev): -8.8288 -8.8144 -5.5584 -5.5268 -4.8294 -4.8180 -0.1705 0.1048 0.1415 0.5280 0.6332 0.9951 2.7734 3.0065 3.1483 3.1728 3.6606 3.7025 6.9294 7.0022 7.2825 7.7179 7.7914 7.8713 10.9012 10.9850 k = 0.3129 0.5420-0.0000 ( 5042 PWs) bands (ev): -8.8327 -8.8184 -5.5575 -5.5263 -4.8268 -4.8155 -0.1700 0.1011 0.1372 0.5118 0.6539 1.0069 2.7747 2.9847 3.1635 3.2066 3.6721 3.7314 6.8998 6.9947 7.2676 7.7002 7.7733 7.8741 10.8212 10.9147 k = 0.3061 0.5302-0.0000 ( 5044 PWs) bands (ev): -8.8383 -8.8241 -5.5559 -5.5252 -4.8235 -4.8126 -0.1690 0.0945 0.1339 0.4919 0.6801 1.0229 2.7767 2.9646 3.1851 3.2465 3.6905 3.7653 6.8635 6.9826 7.2466 7.6771 7.7508 7.8732 10.7400 10.8441 k = 0.2993 0.5184-0.0000 ( 5050 PWs) bands (ev): -8.8457 -8.8317 -5.5532 -5.5232 -4.8199 -4.8092 -0.1673 0.0849 0.1325 0.4698 0.7105 1.0428 2.7799 2.9483 3.2130 3.2912 3.7147 3.8032 6.8222 6.9657 7.2197 7.6489 7.7255 7.8675 10.6596 10.7744 k = 0.2925 0.5067-0.0000 ( 5050 PWs) bands (ev): -8.8549 -8.8412 -5.5494 -5.5200 -4.8162 -4.8057 -0.1648 0.0736 0.1326 0.4465 0.7442 1.0659 2.7850 2.9368 3.2471 3.3403 3.7435 3.8445 6.7767 6.9445 7.1875 7.6160 7.6982 7.8566 10.5808 10.7060 k = 0.2857 0.4949-0.0000 ( 5040 PWs) bands (ev): -8.8661 -8.8525 -5.5442 -5.5155 -4.8126 -4.8024 -0.1612 0.0621 0.1337 0.4230 0.7804 1.0919 2.7926 2.9310 3.2869 3.3935 3.7760 3.8887 6.7279 6.9193 7.1505 7.5790 7.6692 7.8406 10.5043 10.6392 k = 0.2789 0.4831-0.0000 ( 5050 PWs) bands (ev): -8.8791 -8.8657 -5.5376 -5.5096 -4.8093 -4.7993 -0.1566 0.0513 0.1353 0.4000 0.8187 1.1202 2.8036 2.9311 3.3319 3.4504 3.8114 3.9352 6.6763 6.8903 7.1094 7.5384 7.6386 7.8200 10.4305 10.5741 k = 0.2721 0.4713-0.0000 ( 5052 PWs) bands (ev): -8.8940 -8.8808 -5.5294 -5.5021 -4.8065 -4.7968 -0.1508 0.0422 0.1373 0.3782 0.8588 1.1505 2.8182 2.9375 3.3812 3.5106 3.8493 3.9840 6.6225 6.8578 7.0647 7.4950 7.6065 7.7953 10.3596 10.5107 k = 0.2653 0.4595-0.0000 ( 5052 PWs) bands (ev): -8.9107 -8.8977 -5.5197 -5.4930 -4.8045 -4.7949 -0.1438 0.0357 0.1394 0.3583 0.9003 1.1825 2.8371 2.9503 3.4343 3.5739 3.8891 4.0347 6.5670 6.8219 7.0170 7.4492 7.5731 7.7673 10.2920 10.4494 k = 0.2585 0.4477-0.0000 ( 5044 PWs) bands (ev): -8.9291 -8.9164 -5.5083 -5.4821 -4.8034 -4.7938 -0.1359 0.0325 0.1415 0.3412 0.9430 1.2159 2.8603 2.9694 3.4901 3.6397 3.9305 4.0874 6.5101 6.7828 6.9672 7.4013 7.5386 7.7367 10.2278 10.3904 k = 0.2517 0.4360-0.0000 ( 5036 PWs) bands (ev): -8.9493 -8.9367 -5.4953 -5.4696 -4.8033 -4.7937 -0.1273 0.0332 0.1432 0.3279 0.9866 1.2506 2.8881 2.9949 3.5480 3.7077 3.9736 4.1419 6.4521 6.7405 6.9157 7.3515 7.5032 7.7044 10.1674 10.3339 k = 0.2449 0.4242-0.0000 ( 5040 PWs) bands (ev): -8.9711 -8.9586 -5.4809 -5.4556 -4.8043 -4.7946 -0.1183 0.0387 0.1442 0.3193 1.0310 1.2862 2.9205 3.0265 3.6070 3.7772 4.0184 4.1982 6.3935 6.6950 6.8632 7.2999 7.4672 7.6709 10.1110 10.2802 k = 0.2381 0.4124-0.0000 ( 5050 PWs) bands (ev): -8.9943 -8.9820 -5.4650 -5.4400 -4.8064 -4.7966 -0.1092 0.0494 0.1443 0.3164 1.0759 1.3227 2.9573 3.0639 3.6661 3.8475 4.0654 4.2566 6.3345 6.6465 6.8101 7.2468 7.4311 7.6371 10.0586 10.2296 k = 0.2313 0.4006-0.0000 ( 5062 PWs) bands (ev): -9.0189 -9.0067 -5.4479 -5.4231 -4.8097 -4.7997 -0.1002 0.0655 0.1435 0.3199 1.1212 1.3599 2.9984 3.1069 3.7244 3.9173 4.1155 4.3170 6.2753 6.5950 6.7570 7.1920 7.3953 7.6035 10.0107 10.1824 k = 0.2245 0.3888-0.0000 ( 5054 PWs) bands (ev): -9.0447 -9.0326 -5.4297 -5.4050 -4.8141 -4.8039 -0.0910 0.0868 0.1426 0.3299 1.1668 1.3977 3.0436 3.1551 3.7810 3.9852 4.1698 4.3796 6.2161 6.5409 6.7040 7.1358 7.3600 7.5706 9.9673 10.1390 k = 0.2177 0.3770-0.0000 ( 5044 PWs) bands (ev): -9.0715 -9.0596 -5.4106 -5.3859 -4.8197 -4.8091 -0.0814 0.1113 0.1440 0.3463 1.2125 1.4358 3.0925 3.2081 3.8349 4.0494 4.2300 4.4443 6.1571 6.4844 6.6513 7.0782 7.3258 7.5389 9.9287 10.0995 k = 0.2109 0.3653-0.0000 ( 5038 PWs) bands (ev): -9.0993 -9.0874 -5.3907 -5.3660 -4.8263 -4.8154 -0.0708 0.1284 0.1587 0.3687 1.2582 1.4743 3.1448 3.2654 3.8854 4.1086 4.2971 4.5112 6.0985 6.4260 6.5990 7.0196 7.2930 7.5086 9.8949 10.0642 k = 0.2041 0.3535-0.0000 ( 5029 PWs) bands (ev): -9.1278 -9.1160 -5.3704 -5.3455 -4.8339 -4.8225 -0.0590 0.1334 0.1919 0.3968 1.3037 1.5130 3.2001 3.3264 3.9320 4.1623 4.3712 4.5800 6.0402 6.3661 6.5473 6.9603 7.2618 7.4801 9.8661 10.0333 k = 0.1973 0.3417-0.0000 ( 5035 PWs) bands (ev): -9.1569 -9.1452 -5.3499 -5.3248 -4.8423 -4.8304 -0.0455 0.1374 0.2328 0.4300 1.3489 1.5519 3.2579 3.3904 3.9746 4.2114 4.4514 4.6502 5.9823 6.3052 6.4962 6.9007 7.2326 7.4535 9.8424 10.0069 k = 0.1905 0.3299-0.0000 ( 5025 PWs) bands (ev): -9.1865 -9.1749 -5.3295 -5.3040 -4.8513 -4.8388 -0.0300 0.1434 0.2785 0.4681 1.3937 1.5907 3.3176 3.4566 4.0134 4.2568 4.5361 4.7213 5.9246 6.2438 6.4459 6.8415 7.2056 7.4289 9.8237 9.9851 k = 0.1837 0.3181-0.0000 ( 5025 PWs) bands (ev): -9.2163 -9.2049 -5.3094 -5.2836 -4.8608 -4.8477 -0.0121 0.1523 0.3283 0.5109 1.4381 1.6295 3.3785 3.5238 4.0489 4.2995 4.6242 4.7925 5.8672 6.1823 6.3966 6.7836 7.1810 7.4065 9.8102 9.9681 k = 0.1769 0.3063-0.0000 ( 5029 PWs) bands (ev): -9.2463 -9.2350 -5.2899 -5.2638 -4.8704 -4.8567 0.0084 0.1646 0.3817 0.5579 1.4820 1.6683 3.4399 3.5907 4.0822 4.3400 4.7144 4.8626 5.8097 6.1211 6.3486 6.7280 7.1589 7.3864 9.8017 9.9558 k = 0.1701 0.2946-0.0000 ( 5031 PWs) bands (ev): -9.2762 -9.2651 -5.2714 -5.2450 -4.8799 -4.8656 0.0317 0.1805 0.4383 0.6088 1.5254 1.7069 3.5009 3.6553 4.1149 4.3790 4.8058 4.9302 5.7523 6.0606 6.3024 6.6760 7.1394 7.3685 9.7981 9.9482 k = 0.1633 0.2828-0.0000 ( 5031 PWs) bands (ev): -9.3060 -9.2951 -5.2543 -5.2276 -4.8890 -4.8742 0.0580 0.2003 0.4977 0.6634 1.5681 1.7453 3.5604 3.7151 4.1492 4.4169 4.8973 4.9938 5.6949 6.0012 6.2585 6.6292 7.1227 7.3530 9.7993 9.9452 k = 0.1565 0.2710-0.0000 ( 5031 PWs) bands (ev): -9.3355 -9.3248 -5.2388 -5.2120 -4.8973 -4.8819 0.0873 0.2240 0.5596 0.7214 1.6104 1.7835 3.6172 3.7672 4.1879 4.4544 4.9873 5.0517 5.6380 5.9429 6.2176 6.5894 7.1089 7.3398 9.8050 9.9466 k = 0.1497 0.2592-0.0000 ( 5031 PWs) bands (ev): -9.3646 -9.3542 -5.2253 -5.1986 -4.9043 -4.8887 0.1198 0.2516 0.6236 0.7823 1.6520 1.8216 3.6697 3.8090 4.2335 4.4919 5.0712 5.1046 5.5826 5.8860 6.1807 6.5586 7.0981 7.3291 9.8149 9.9524 k = 0.1429 0.2474-0.0000 ( 5031 PWs) bands (ev): -9.3932 -9.3830 -5.2142 -5.1878 -4.9097 -4.8940 0.1555 0.2833 0.6893 0.8457 1.6932 1.8596 3.7158 3.8391 4.2875 4.5303 5.1256 5.1706 5.5306 5.8307 6.1489 6.5386 7.0903 7.3207 9.8287 9.9622 k = 0.1361 0.2357-0.0000 ( 5027 PWs) bands (ev): -9.4211 -9.4112 -5.2057 -5.1799 -4.9131 -4.8978 0.1943 0.3189 0.7564 0.9114 1.7339 1.8974 3.7529 3.8587 4.3494 4.5701 5.1476 5.2458 5.4850 5.7779 6.1241 6.5309 7.0856 7.3147 9.8460 9.9757 k = 0.1293 0.2239-0.0000 ( 5031 PWs) bands (ev): -9.4483 -9.4387 -5.1998 -5.1752 -4.9144 -4.8997 0.2361 0.3583 0.8245 0.9788 1.7742 1.9352 3.7770 3.8713 4.4176 4.6118 5.1476 5.3117 5.4498 5.7293 6.1086 6.5363 7.0842 7.3110 9.8662 9.9925 k = 0.1224 0.2121-0.0000 ( 5031 PWs) bands (ev): -9.4745 -9.4653 -5.1967 -5.1735 -4.9135 -4.8998 0.2809 0.4013 0.8932 1.0477 1.8143 1.9730 3.7845 3.8808 4.4898 4.6558 5.1270 5.3565 5.4300 5.6880 6.1053 6.5546 7.0860 7.3096 9.8889 10.0122 k = 0.1156 0.2003-0.0000 ( 5031 PWs) bands (ev): -9.4999 -9.4910 -5.1961 -5.1747 -4.9106 -4.8982 0.3283 0.4475 0.9622 1.1174 1.8541 2.0110 3.7753 3.8880 4.5634 4.7021 5.0905 5.3618 5.4339 5.6579 6.1176 6.5849 7.0911 7.3104 9.9135 10.0343 k = 0.1088 0.1885-0.0000 ( 5031 PWs) bands (ev): -9.5242 -9.5157 -5.1978 -5.1782 -4.9060 -4.8951 0.3782 0.4967 1.0311 1.1877 1.8939 2.0491 3.7525 3.8900 4.6358 4.7503 5.0455 5.3378 5.4440 5.6402 6.1477 6.6255 7.0995 7.3133 9.9391 10.0579 k = 0.1020 0.1767-0.0000 ( 5035 PWs) bands (ev): -9.5474 -9.5393 -5.2013 -5.1837 -4.9003 -4.8908 0.4302 0.5483 1.0999 1.2580 1.9335 2.0874 3.7191 3.8843 4.7035 4.7997 4.9994 5.3006 5.4469 5.6298 6.1954 6.6741 7.1113 7.3180 9.9650 10.0823 k = 0.0952 0.1650-0.0000 ( 5031 PWs) bands (ev): -9.5694 -9.5617 -5.2064 -5.1906 -4.8937 -4.8856 0.4838 0.6017 1.1683 1.3280 1.9730 2.1260 3.6771 3.8698 4.7592 4.8490 4.9622 5.2558 5.4451 5.6204 6.2584 6.7287 7.1263 7.3243 9.9904 10.1066 k = 0.0884 0.1532-0.0000 ( 5035 PWs) bands (ev): -9.5901 -9.5829 -5.2125 -5.1985 -4.8867 -4.8799 0.5386 0.6563 1.2363 1.3974 2.0122 2.1648 3.6275 3.8462 4.7854 4.8966 4.9526 5.2081 5.4417 5.6088 6.3329 6.7872 7.1443 7.3320 10.0142 10.1294 k = 0.0816 0.1414-0.0000 ( 5047 PWs) bands (ev): -9.6095 -9.6028 -5.2193 -5.2069 -4.8796 -4.8739 0.5940 0.7111 1.3041 1.4656 2.0508 2.2039 3.5712 3.8136 4.7719 4.9423 4.9787 5.1626 5.4381 5.5946 6.4155 6.8477 7.1651 7.3405 10.0355 10.1495 k = 0.0748 0.1296-0.0000 ( 5055 PWs) bands (ev): -9.6275 -9.6213 -5.2264 -5.2156 -4.8727 -4.8679 0.6494 0.7653 1.3720 1.5325 2.0882 2.2431 3.5092 3.7726 4.7401 4.9790 5.0185 5.1287 5.4348 5.5785 6.5032 6.9087 7.1883 7.3496 10.0532 10.1654 k = 0.0680 0.1178-0.0000 ( 5061 PWs) bands (ev): -9.6441 -9.6384 -5.2336 -5.2242 -4.8660 -4.8621 0.7041 0.8178 1.4405 1.5979 2.1238 2.2822 3.4424 3.7241 4.7055 4.9851 5.0603 5.1249 5.4322 5.5612 6.5940 6.9688 7.2132 7.3587 10.0664 10.1756 k = 0.0612 0.1060-0.0000 ( 5063 PWs) bands (ev): -9.6592 -9.6541 -5.2407 -5.2325 -4.8598 -4.8566 0.7574 0.8675 1.5099 1.6616 2.1568 2.3207 3.3723 3.6690 4.6737 4.9581 5.1024 5.1502 5.4303 5.5433 6.6860 7.0267 7.2392 7.3674 10.0744 10.1786 k = 0.0544 0.0943-0.0000 ( 5071 PWs) bands (ev): -9.6728 -9.6682 -5.2474 -5.2404 -4.8541 -4.8515 0.8086 0.9133 1.5807 1.7233 2.1862 2.3578 3.3007 3.6086 4.6467 4.9194 5.1429 5.1832 5.4292 5.5254 6.7778 7.0815 7.2654 7.3752 10.0769 10.1737 k = 0.0476 0.0825-0.0000 ( 5075 PWs) bands (ev): -9.6849 -9.6808 -5.2536 -5.2476 -4.8490 -4.8469 0.8568 0.9542 1.6533 1.7830 2.2111 2.3920 3.2301 3.5441 4.6255 4.8785 5.1807 5.2149 5.4287 5.5076 6.8677 7.1323 7.2907 7.3817 10.0742 10.1610 k = 0.0408 0.0707-0.0000 ( 5075 PWs) bands (ev): -9.6954 -9.6918 -5.2592 -5.2542 -4.8445 -4.8429 0.9015 0.9894 1.7275 1.8403 2.2307 2.4209 3.1639 3.4769 4.6104 4.8382 5.2154 5.2429 5.4284 5.4905 6.9545 7.1783 7.3138 7.3864 10.0670 10.1417 k = 0.0340 0.0589-0.0000 ( 5079 PWs) bands (ev): -9.7042 -9.7013 -5.2640 -5.2599 -4.8407 -4.8395 0.9417 1.0183 1.8028 1.8948 2.2448 2.4405 3.1070 3.4085 4.6016 4.7996 5.2464 5.2668 5.4280 5.4742 7.0364 7.2190 7.3335 7.3889 10.0566 10.1180 k = 0.0272 0.0471-0.0000 ( 5091 PWs) bands (ev): -9.7114 -9.7091 -5.2680 -5.2648 -4.8376 -4.8366 0.9771 1.0405 1.8779 1.9456 2.2536 2.4462 3.0653 3.3404 4.5992 4.7631 5.2735 5.2868 5.4269 5.4591 7.1120 7.2540 7.3484 7.3887 10.0449 10.0926 k = 0.0204 0.0353-0.0000 ( 5107 PWs) bands (ev): -9.7170 -9.7152 -5.2711 -5.2687 -4.8351 -4.8344 1.0071 1.0559 1.9498 1.9915 2.2590 2.4338 3.0441 3.2742 4.6028 4.7292 5.2961 5.3032 5.4250 5.4456 7.1796 7.2832 7.3574 7.3848 10.0338 10.0683 k = 0.0136 0.0236-0.0000 ( 5103 PWs) bands (ev): -9.7209 -9.7197 -5.2732 -5.2717 -4.8333 -4.8329 1.0313 1.0644 2.0126 2.0305 2.2655 2.4033 3.0455 3.2114 4.6122 4.6981 5.3135 5.3161 5.4227 5.4345 7.2376 7.3062 7.3605 7.3762 10.0255 10.0477 k = 0.0068 0.0118-0.0000 ( 5103 PWs) bands (ev): -9.7231 -9.7225 -5.2744 -5.2736 -4.8322 -4.8320 1.0494 1.0661 2.0561 2.0591 2.2818 2.3602 3.0674 3.1542 4.6269 4.6704 5.3245 5.3248 5.4211 5.4263 7.2844 7.3210 7.3585 7.3631 10.0217 10.0326 k = 0.0000 0.0000 0.0000 ( 5107 PWs) bands (ev): -9.7237 -9.7237 -5.2745 -5.2745 -4.8318 -4.8318 1.0610 1.0610 2.0706 2.0706 2.3153 2.3153 3.1051 3.1051 4.6465 4.6465 5.3281 5.3281 5.4219 5.4219 7.3160 7.3160 7.3553 7.3553 10.0238 10.0238 k = 0.0000 0.0000 0.0000 ( 5107 PWs) bands (ev): -9.7237 -9.7237 -5.2745 -5.2745 -4.8318 -4.8318 1.0610 1.0610 2.0706 2.0706 2.3153 2.3153 3.1051 3.1051 4.6465 4.6465 5.3281 5.3281 5.4219 5.4219 7.3160 7.3160 7.3553 7.3553 10.0238 10.0238 k = 0.0000 0.0000 0.0138 ( 5101 PWs) bands (ev): -9.7235 -9.7235 -5.2824 -5.2824 -4.8230 -4.8230 1.0602 1.0602 2.0706 2.0706 2.3105 2.3105 3.1107 3.1107 4.6478 4.6478 5.3290 5.3291 5.4199 5.4199 7.3096 7.3096 7.3529 7.3532 10.0293 10.0293 k = 0.0000 0.0000 0.0276 ( 5095 PWs) bands (ev): -9.7231 -9.7231 -5.3045 -5.3045 -4.7984 -4.7984 1.0577 1.0577 2.0706 2.0706 2.2967 2.2967 3.1271 3.1271 4.6518 4.6518 5.3317 5.3320 5.4141 5.4141 7.2909 7.2909 7.3459 7.3465 10.0452 10.0452 k = 0.0000 0.0000 0.0413 ( 5107 PWs) bands (ev): -9.7225 -9.7225 -5.3368 -5.3368 -4.7620 -4.7620 1.0536 1.0536 2.0705 2.0705 2.2751 2.2751 3.1531 3.1531 4.6584 4.6584 5.3362 5.3367 5.4047 5.4047 7.2604 7.2604 7.3344 7.3354 10.0695 10.0695 k = 0.0000 0.0000 0.0551 ( 5101 PWs) bands (ev): -9.7215 -9.7215 -5.3756 -5.3756 -4.7177 -4.7177 1.0478 1.0478 2.0704 2.0705 2.2473 2.2473 3.1871 3.1871 4.6675 4.6675 5.3425 5.3431 5.3917 5.3917 7.2194 7.2194 7.3188 7.3200 10.0991 10.0991 k = 0.0000 0.0000 0.0689 ( 5095 PWs) bands (ev): -9.7204 -9.7204 -5.4178 -5.4178 -4.6683 -4.6683 1.0404 1.0404 2.0703 2.0704 2.2151 2.2151 3.2275 3.2275 4.6787 4.6787 5.3505 5.3513 5.3756 5.3756 7.1690 7.1690 7.2992 7.3007 10.1295 10.1295 k = 0.0000 0.0000 0.0827 ( 5064 PWs) bands (ev): -9.7190 -9.7190 -5.4617 -5.4617 -4.6159 -4.6159 1.0313 1.0313 2.0702 2.0703 2.1800 2.1800 3.2729 3.2729 4.6919 4.6919 5.3569 5.3569 5.3601 5.3611 7.1107 7.1107 7.2761 7.2778 10.1555 10.1555 k = 0.0000 0.0000 0.0965 ( 5076 PWs) bands (ev): -9.7175 -9.7175 -5.5058 -5.5058 -4.5620 -4.5620 1.0207 1.0207 2.0701 2.0701 2.1433 2.1433 3.3221 3.3221 4.7064 4.7064 5.3362 5.3362 5.3713 5.3724 7.0459 7.0459 7.2499 7.2518 10.1726 10.1726 k = 0.0000 0.0000 0.1102 ( 5076 PWs) bands (ev): -9.7157 -9.7157 -5.5494 -5.5494 -4.5076 -4.5076 1.0086 1.0086 2.0699 2.0700 2.1062 2.1062 3.3740 3.3740 4.7217 4.7217 5.3144 5.3144 5.3840 5.3851 6.9760 6.9760 7.2209 7.2230 10.1786 10.1786 k = 0.0000 0.0000 0.1240 ( 5076 PWs) bands (ev): -9.7139 -9.7139 -5.5919 -5.5919 -4.4534 -4.4534 0.9951 0.9951 2.0696 2.0696 2.0697 2.0698 3.4280 3.4280 4.7369 4.7369 5.2925 5.2925 5.3979 5.3991 6.9022 6.9022 7.1898 7.1921 10.1743 10.1743 k = 0.0000 0.0000 0.1378 ( 5076 PWs) bands (ev): -9.7120 -9.7120 -5.6327 -5.6327 -4.4002 -4.4002 0.9804 0.9804 2.0342 2.0342 2.0696 2.0696 3.4834 3.4834 4.7507 4.7507 5.2720 5.2720 5.4129 5.4142 6.8255 6.8255 7.1570 7.1594 10.1623 10.1623 k = 0.0000 0.0000 0.1516 ( 5076 PWs) bands (ev): -9.7099 -9.7099 -5.6715 -5.6715 -4.3484 -4.3484 0.9647 0.9647 2.0005 2.0005 2.0694 2.0695 3.5398 3.5398 4.7615 4.7615 5.2546 5.2546 5.4288 5.4302 6.7471 6.7471 7.1232 7.1256 10.1454 10.1454 k = 0.0000 0.0000 0.1654 ( 5070 PWs) bands (ev): -9.7079 -9.7079 -5.7080 -5.7080 -4.2986 -4.2986 0.9481 0.9481 1.9689 1.9689 2.0692 2.0693 3.5966 3.5966 4.7676 4.7676 5.2425 5.2425 5.4454 5.4468 6.6677 6.6677 7.0888 7.0912 10.1261 10.1261 k = 0.0000 0.0000 0.1792 ( 5052 PWs) bands (ev): -9.7059 -9.7059 -5.7420 -5.7420 -4.2513 -4.2513 0.9311 0.9311 1.9398 1.9398 2.0690 2.0691 3.6535 3.6535 4.7671 4.7671 5.2374 5.2374 5.4624 5.4639 6.5883 6.5883 7.0544 7.0568 10.1059 10.1059 k = 0.0000 0.0000 0.1929 ( 5040 PWs) bands (ev): -9.7039 -9.7039 -5.7733 -5.7733 -4.2069 -4.2069 0.9139 0.9139 1.9133 1.9133 2.0689 2.0690 3.7101 3.7101 4.7588 4.7588 5.2409 5.2409 5.4795 5.4810 6.5095 6.5095 7.0207 7.0231 10.0861 10.0861 k = 0.0000 0.0000 0.2067 ( 5034 PWs) bands (ev): -9.7020 -9.7020 -5.8017 -5.8017 -4.1659 -4.1659 0.8970 0.8970 1.8896 1.8896 2.0687 2.0688 3.7661 3.7661 4.7426 4.7426 5.2531 5.2531 5.4964 5.4979 6.4321 6.4321 6.9883 6.9905 10.0674 10.0674 k = 0.0000 0.0000 0.2205 ( 5028 PWs) bands (ev): -9.7002 -9.7002 -5.8271 -5.8271 -4.1286 -4.1286 0.8807 0.8807 1.8688 1.8688 2.0686 2.0686 3.8208 3.8208 4.7193 4.7193 5.2733 5.2733 5.5127 5.5141 6.3570 6.3570 6.9577 6.9598 10.0503 10.0503 k = 0.0000 0.0000 0.2343 ( 5040 PWs) bands (ev): -9.6986 -9.6986 -5.8493 -5.8493 -4.0954 -4.0954 0.8656 0.8656 1.8508 1.8508 2.0684 2.0685 3.8738 3.8738 4.6909 4.6909 5.2997 5.2997 5.5281 5.5294 6.2852 6.2852 6.9296 6.9316 10.0350 10.0350 k = 0.0000 0.0000 0.2481 ( 5052 PWs) bands (ev): -9.6972 -9.6972 -5.8683 -5.8683 -4.0667 -4.0667 0.8519 0.8519 1.8358 1.8358 2.0683 2.0684 3.9241 3.9241 4.6592 4.6592 5.3302 5.3302 5.5421 5.5432 6.2178 6.2178 6.9046 6.9063 10.0219 10.0219 k = 0.0000 0.0000 0.2618 ( 5064 PWs) bands (ev): -9.6961 -9.6961 -5.8840 -5.8840 -4.0428 -4.0428 0.8401 0.8401 1.8235 1.8235 2.0682 2.0683 3.9705 3.9705 4.6267 4.6267 5.3623 5.3623 5.5543 5.5552 6.1565 6.1565 6.8833 6.8847 10.0111 10.0111 k = 0.0000 0.0000 0.2756 ( 5052 PWs) bands (ev): -9.6951 -9.6951 -5.8962 -5.8962 -4.0239 -4.0239 0.8306 0.8306 1.8141 1.8141 2.0682 2.0682 4.0113 4.0113 4.5959 4.5959 5.3933 5.3933 5.5643 5.5650 6.1033 6.1033 6.8661 6.8672 10.0026 10.0026 k = 0.0000 0.0000 0.2894 ( 5046 PWs) bands (ev): -9.6944 -9.6944 -5.9050 -5.9050 -4.0102 -4.0102 0.8235 0.8235 1.8073 1.8073 2.0681 2.0681 4.0439 4.0439 4.5699 4.5699 5.4198 5.4198 5.5717 5.5722 6.0614 6.0614 6.8536 6.8543 9.9965 9.9965 k = 0.0000 0.0000 0.3032 ( 5046 PWs) bands (ev): -9.6940 -9.6940 -5.9103 -5.9103 -4.0019 -4.0019 0.8192 0.8192 1.8033 1.8033 2.0681 2.0681 4.0655 4.0655 4.5523 4.5523 5.4380 5.4380 5.5764 5.5766 6.0340 6.0340 6.8460 6.8463 9.9928 9.9928 k = 0.0000 0.0000 0.3170 ( 5022 PWs) bands (ev): -9.6938 -9.6938 -5.9120 -5.9120 -3.9992 -3.9992 0.8178 0.8178 1.8020 1.8020 2.0681 2.0681 4.0731 4.0731 4.5460 4.5460 5.4445 5.4445 5.5780 5.5780 6.0244 6.0244 6.8435 6.8435 9.9916 9.9916 k = 0.0000 0.0000 0.3170 ( 5022 PWs) bands (ev): -9.6938 -9.6938 -5.9120 -5.9120 -3.9992 -3.9992 0.8178 0.8178 1.8020 1.8020 2.0681 2.0681 4.0731 4.0731 4.5460 4.5460 5.4445 5.4445 5.5780 5.5780 6.0244 6.0244 6.8435 6.8435 9.9916 9.9916 k = 0.0119 0.0069 0.3170 ( 5042 PWs) bands (ev): -9.6933 -9.6927 -5.9115 -5.9110 -4.0006 -4.0003 0.8075 0.8268 1.7856 1.8154 2.0652 2.0653 4.0251 4.1158 4.4870 4.5967 5.4315 5.4443 5.5822 5.5828 6.0246 6.0403 6.8453 6.8453 9.9955 9.9982 k = 0.0238 0.0137 0.3170 ( 5054 PWs) bands (ev): -9.6911 -9.6899 -5.9094 -5.9084 -4.0046 -4.0039 0.7961 0.8346 1.7660 1.8260 2.0567 2.0574 3.9723 4.1523 4.4217 4.6387 5.4085 5.4333 5.5907 5.5953 6.0429 6.0692 6.8505 6.8510 10.0099 10.0148 k = 0.0357 0.0206 0.3170 ( 5056 PWs) bands (ev): -9.6872 -9.6854 -5.9057 -5.9043 -4.0111 -4.0101 0.7835 0.8412 1.7431 1.8338 2.0425 2.0447 3.9150 4.1793 4.3544 4.6717 5.3804 5.4158 5.5988 5.6115 6.0793 6.1081 6.8595 6.8612 10.0340 10.0402 k = 0.0476 0.0275 0.3170 ( 5056 PWs) bands (ev): -9.6817 -9.6792 -5.9005 -5.8985 -4.0201 -4.0188 0.7696 0.8464 1.7166 1.8388 2.0228 2.0280 3.8539 4.1834 4.3000 4.6960 5.3509 5.3946 5.6048 5.6286 6.1315 6.1548 6.8728 6.8764 10.0665 10.0724 k = 0.0595 0.0344 0.3170 ( 5064 PWs) bands (ev): -9.6745 -9.6714 -5.8937 -5.8913 -4.0316 -4.0300 0.7545 0.8501 1.6863 1.8409 1.9982 2.0080 3.7896 4.1388 4.2856 4.7120 5.3215 5.3706 5.6099 5.6448 6.1957 6.2073 6.8907 6.8974 10.1050 10.1080 k = 0.0714 0.0412 0.3170 ( 5064 PWs) bands (ev): -9.6657 -9.6620 -5.8855 -5.8825 -4.0456 -4.0437 0.7381 0.8523 1.6520 1.8396 1.9695 1.9855 3.7230 4.0643 4.2938 4.7198 5.2929 5.3445 5.6157 5.6595 6.2639 6.2679 6.9138 6.9245 10.1420 10.1458 k = 0.0833 0.0481 0.3170 ( 5068 PWs) bands (ev): -9.6553 -9.6510 -5.8757 -5.8723 -4.0619 -4.0598 0.7204 0.8527 1.6136 1.8337 1.9384 1.9614 3.6549 3.9818 4.3036 4.7192 5.2654 5.3165 5.6240 5.6726 6.3234 6.3448 6.9425 6.9575 10.1673 10.1824 k = 0.0952 0.0550 0.3170 ( 5068 PWs) bands (ev): -9.6433 -9.6384 -5.8646 -5.8607 -4.0806 -4.0782 0.7011 0.8512 1.5709 1.8207 1.9081 1.9364 3.5866 3.8979 4.3094 4.7104 5.2387 5.2870 5.6359 5.6849 6.3847 6.4238 6.9765 6.9960 10.1754 10.2053 k = 0.1071 0.0619 0.3170 ( 5076 PWs) bands (ev): -9.6298 -9.6244 -5.8521 -5.8477 -4.1016 -4.0989 0.6804 0.8477 1.5241 1.7963 1.8831 1.9112 3.5190 3.8153 4.3093 4.6934 5.2124 5.2560 5.6521 5.6973 6.4472 6.5032 7.0154 7.0388 10.1618 10.2042 k = 0.1190 0.0687 0.3170 ( 5072 PWs) bands (ev): -9.6147 -9.6088 -5.8383 -5.8333 -4.1247 -4.1219 0.6581 0.8419 1.4733 1.7594 1.8651 1.8862 3.4530 3.7356 4.3029 4.6685 5.1858 5.2236 5.6730 5.7111 6.5103 6.5815 7.0582 7.0846 10.1289 10.1781 k = 0.1310 0.0756 0.3170 ( 5064 PWs) bands (ev): -9.5982 -9.5917 -5.8232 -5.8177 -4.1500 -4.1470 0.6342 0.8336 1.4189 1.7136 1.8510 1.8618 3.3897 3.6600 4.2900 4.6363 5.1585 5.1900 5.6985 5.7272 6.5735 6.6581 7.1033 7.1315 10.0834 10.1349 k = 0.1429 0.0825 0.3170 ( 5062 PWs) bands (ev): -9.5803 -9.5733 -5.8070 -5.8010 -4.1772 -4.1741 0.6085 0.8225 1.3614 1.6622 1.8379 1.8380 3.3298 3.5894 4.2709 4.5977 5.1298 5.1553 5.7283 5.7466 6.6365 6.7326 7.1491 7.1779 10.0309 10.0832 k = 0.1548 0.0894 0.3170 ( 5062 PWs) bands (ev): -9.5611 -9.5536 -5.7897 -5.7831 -4.2064 -4.2031 0.5810 0.8084 1.3015 1.6070 1.8151 1.8245 3.2741 3.5245 4.2462 4.5536 5.0994 5.1196 5.7616 5.7694 6.6988 6.8050 7.1934 7.2220 9.9754 10.0281 k = 0.1667 0.0962 0.3170 ( 5062 PWs) bands (ev): -9.5405 -9.5326 -5.7714 -5.7643 -4.2372 -4.2338 0.5517 0.7907 1.2402 1.5493 1.7929 1.8101 3.2233 3.4658 4.2168 4.5053 5.0675 5.0833 5.7956 5.7977 6.7599 6.8752 7.2343 7.2624 9.9193 9.9725 k = 0.1786 0.1031 0.3170 ( 5074 PWs) bands (ev): -9.5187 -9.5104 -5.7522 -5.7446 -4.2696 -4.2662 0.5203 0.7690 1.1783 1.4899 1.7714 1.7944 3.1776 3.4136 4.1837 4.4537 5.0340 5.0466 5.8248 5.8359 6.8190 6.9431 7.2700 7.2981 9.8639 9.9181 k = 0.1905 0.1100 0.3170 ( 5064 PWs) bands (ev): -9.4958 -9.4870 -5.7323 -5.7241 -4.3033 -4.3000 0.4869 0.7424 1.1174 1.4296 1.7504 1.7773 3.1376 3.3680 4.1479 4.3999 4.9993 5.0097 5.8562 5.8752 6.8751 7.0084 7.2990 7.3284 9.8104 9.8658 k = 0.2024 0.1168 0.3170 ( 5064 PWs) bands (ev): -9.4718 -9.4626 -5.7118 -5.7030 -4.3382 -4.3349 0.4514 0.7101 1.0589 1.3689 1.7297 1.7589 3.1032 3.3288 4.1105 4.3450 4.9637 4.9730 5.8890 5.9149 6.9269 7.0706 7.3204 7.3532 9.7595 9.8163 k = 0.2143 0.1237 0.3170 ( 5062 PWs) bands (ev): -9.4468 -9.4373 -5.6909 -5.6815 -4.3740 -4.3709 0.4136 0.6712 1.0044 1.3085 1.7093 1.7394 3.0745 3.2955 4.0728 4.2899 4.9277 4.9365 5.9224 5.9544 6.9728 7.1285 7.3342 7.3733 9.7117 9.7701 k = 0.2262 0.1306 0.3170 ( 5054 PWs) bands (ev): -9.4210 -9.4112 -5.6698 -5.6597 -4.4105 -4.4076 0.3735 0.6250 0.9551 1.2490 1.6891 1.7189 3.0513 3.2676 4.0357 4.2356 4.8915 4.9006 5.9555 5.9929 7.0104 7.1796 7.3420 7.3903 9.6675 9.7277 k = 0.2381 0.1375 0.3170 ( 5050 PWs) bands (ev): -9.3943 -9.3843 -5.6486 -5.6379 -4.4473 -4.4447 0.3310 0.5716 0.9117 1.1910 1.6691 1.6977 3.0332 3.2442 4.0007 4.1829 4.8556 4.8654 5.9875 6.0299 7.0373 7.2176 7.3498 7.4066 9.6274 9.6892 k = 0.2500 0.1443 0.3170 ( 5046 PWs) bands (ev): -9.3670 -9.3568 -5.6275 -5.6162 -4.4842 -4.4819 0.2862 0.5119 0.8738 1.1350 1.6492 1.6761 3.0196 3.2242 3.9690 4.1328 4.8203 4.8313 6.0174 6.0648 7.0510 7.2314 7.3685 7.4246 9.5915 9.6549 k = 0.2619 0.1512 0.3170 ( 5040 PWs) bands (ev): -9.3392 -9.3288 -5.6070 -5.5950 -4.5207 -4.5189 0.2393 0.4473 0.8408 1.0816 1.6295 1.6543 3.0098 3.2064 3.9417 4.0862 4.7858 4.7982 6.0444 6.0971 7.0506 7.2186 7.4012 7.4460 9.5599 9.6247 k = 0.2738 0.1581 0.3170 ( 5048 PWs) bands (ev): -9.3110 -9.3005 -5.5871 -5.5745 -4.5567 -4.5554 0.1902 0.3792 0.8117 1.0310 1.6102 1.6326 3.0030 3.1897 3.9202 4.0441 4.7525 4.7664 6.0675 6.1260 7.0367 7.1875 7.4401 7.4710 9.5324 9.5984 k = 0.2857 0.1650 0.3170 ( 5060 PWs) bands (ev): -9.2825 -9.2719 -5.5683 -5.5550 -4.5915 -4.5908 0.1394 0.3092 0.7857 0.9835 1.5913 1.6113 2.9982 3.1729 3.9054 4.0073 4.7204 4.7362 6.0858 6.1510 7.0119 7.1452 7.4797 7.4986 9.5089 9.5757 k = 0.2976 0.1718 0.3170 ( 5054 PWs) bands (ev): -9.2539 -9.2433 -5.5508 -5.5369 -4.6248 -4.6247 0.0872 0.2383 0.7622 0.9393 1.5729 1.5906 2.9943 3.1551 3.8982 3.9766 4.6899 4.7075 6.0983 6.1712 6.9791 7.0954 7.5177 7.5275 9.4890 9.5561 k = 0.3095 0.1787 0.3170 ( 5046 PWs) bands (ev): -9.2254 -9.2149 -5.5349 -5.5205 -4.6568 -4.6562 0.0340 0.1676 0.7408 0.8984 1.5553 1.5707 2.9905 3.1356 3.8988 3.9530 4.6613 4.6808 6.1036 6.1857 6.9416 7.0410 7.5533 7.5564 9.4723 9.5392 k = 0.3214 0.1856 0.3170 ( 5042 PWs) bands (ev): -9.1971 -9.1867 -5.5211 -5.5061 -4.6864 -4.6852 -0.0196 0.0978 0.7212 0.8608 1.5384 1.5518 2.9859 3.1141 3.9073 3.9370 4.6347 4.6560 6.1007 6.1932 6.9025 6.9848 7.5844 7.5861 9.4582 9.5244 k = 0.3333 0.1925 0.3170 ( 5040 PWs) bands (ev): -9.1692 -9.1591 -5.5095 -5.4942 -4.7134 -4.7114 -0.0731 0.0295 0.7033 0.8264 1.5225 1.5341 2.9797 3.0908 3.9232 3.9288 4.6104 4.6335 6.0884 6.1922 6.8647 6.9295 7.6111 7.6160 9.4464 9.5113 k = 0.3452 0.1993 0.3170 ( 5028 PWs) bands (ev): -9.1419 -9.1321 -5.5005 -5.4849 -4.7371 -4.7346 -0.1258 -0.0365 0.6868 0.7950 1.5076 1.5175 2.9715 3.0661 3.9287 3.9455 4.5889 4.6136 6.0658 6.1813 6.8303 6.8779 7.6359 7.6430 9.4363 9.4993 k = 0.3571 0.2062 0.3170 ( 5034 PWs) bands (ev): -9.1155 -9.1060 -5.4941 -5.4785 -4.7575 -4.7544 -0.1773 -0.0998 0.6718 0.7666 1.4938 1.5023 2.9613 3.0404 3.9361 3.9732 4.5704 4.5964 6.0328 6.1590 6.8010 6.8325 7.6588 7.6673 9.4276 9.4881 k = 0.3690 0.2131 0.3170 ( 5038 PWs) bands (ev): -9.0900 -9.0810 -5.4904 -5.4749 -4.7743 -4.7709 -0.2270 -0.1600 0.6582 0.7408 1.4812 1.4883 2.9492 3.0144 3.9504 4.0048 4.5556 4.5823 5.9900 6.1247 6.7774 6.7951 7.6797 7.6890 9.4199 9.4774 k = 0.3810 0.2199 0.3170 ( 5026 PWs) bands (ev): -9.0658 -9.0572 -5.4892 -5.4741 -4.7876 -4.7839 -0.2742 -0.2165 0.6459 0.7177 1.4697 1.4758 2.9357 2.9887 3.9704 4.0386 4.5452 4.5717 5.9389 6.0787 6.7594 6.7663 7.6987 7.7082 9.4131 9.4671 k = 0.3929 0.2268 0.3170 ( 5032 PWs) bands (ev): -9.0430 -9.0350 -5.4902 -5.4759 -4.7975 -4.7937 -0.3184 -0.2691 0.6350 0.6970 1.4594 1.4645 2.9212 2.9639 3.9948 4.0728 4.5400 4.5650 5.8812 6.0227 6.7456 6.7462 7.7157 7.7252 9.4069 9.4569 k = 0.4048 0.2337 0.3170 ( 5028 PWs) bands (ev): -9.0219 -9.0145 -5.4930 -5.4797 -4.8045 -4.8008 -0.3592 -0.3174 0.6255 0.6785 1.4504 1.4546 2.9064 2.9403 4.0220 4.1052 4.5410 4.5628 5.8194 5.9590 6.7316 6.7370 7.7308 7.7399 9.4014 9.4470 k = 0.4167 0.2406 0.3170 ( 5020 PWs) bands (ev): -9.0026 -8.9959 -5.4972 -5.4850 -4.8089 -4.8054 -0.3961 -0.3610 0.6173 0.6622 1.4425 1.4460 2.8919 2.9186 4.0505 4.1338 4.5489 4.5655 5.7559 5.8904 6.7228 6.7307 7.7441 7.7526 9.3966 9.4373 k = 0.4286 0.2474 0.3170 ( 5016 PWs) bands (ev): -8.9853 -8.9795 -5.5021 -5.4913 -4.8113 -4.8081 -0.4287 -0.3997 0.6106 0.6479 1.4358 1.4386 2.8782 2.8990 4.0785 4.1570 4.5637 4.5732 5.6931 5.8194 6.7177 6.7265 7.7557 7.7633 9.3924 9.4280 k = 0.4405 0.2543 0.3170 ( 5016 PWs) bands (ev): -8.9702 -8.9653 -5.5072 -5.4980 -4.8122 -4.8095 -0.4566 -0.4332 0.6052 0.6356 1.4302 1.4325 2.8660 2.8818 4.1046 4.1741 4.5843 4.5859 5.6339 5.7489 6.7151 6.7238 7.7655 7.7721 9.3891 9.4192 k = 0.4524 0.2612 0.3170 ( 5008 PWs) bands (ev): -8.9576 -8.9536 -5.5120 -5.5044 -4.8122 -4.8099 -0.4795 -0.4613 0.6013 0.6251 1.4257 1.4275 2.8555 2.8672 4.1277 4.1851 4.6027 4.6083 5.5813 5.6814 6.7142 6.7219 7.7737 7.7791 9.3867 9.4111 k = 0.4643 0.2681 0.3170 ( 5010 PWs) bands (ev): -8.9475 -8.9444 -5.5160 -5.5102 -4.8116 -4.8099 -0.4972 -0.4838 0.5989 0.6164 1.4223 1.4236 2.8473 2.8555 4.1472 4.1908 4.6219 4.6319 5.5388 5.6199 6.7144 6.7205 7.7802 7.7844 9.3854 9.4038 k = 0.4762 0.2749 0.3170 ( 5022 PWs) bands (ev): -8.9400 -8.9379 -5.5188 -5.5149 -4.8108 -4.8097 -0.5094 -0.5005 0.5979 0.6095 1.4200 1.4208 2.8415 2.8467 4.1630 4.1921 4.6408 4.6511 5.5098 5.5674 6.7151 6.7194 7.7850 7.7879 9.3852 9.3976 k = 0.4881 0.2818 0.3170 ( 5018 PWs) bands (ev): -8.9353 -8.9342 -5.5202 -5.5183 -4.8101 -4.8095 -0.5159 -0.5115 0.5984 0.6042 1.4186 1.4191 2.8384 2.8409 4.1752 4.1897 4.6559 4.6625 5.4974 5.5275 6.7161 6.7183 7.7883 7.7897 9.3863 9.3926 k = 0.5000 0.2887 0.3170 ( 5008 PWs) bands (ev): -8.9333 -8.9333 -5.5200 -5.5200 -4.8097 -4.8097 -0.5166 -0.5166 0.6005 0.6005 1.4183 1.4183 2.8382 2.8382 4.1840 4.1840 4.6640 4.6640 5.5035 5.5035 6.7172 6.7172 7.7898 7.7898 9.3888 9.3888 k = 0.5000 0.2887 0.3170 ( 5008 PWs) bands (ev): -8.9333 -8.9333 -5.5200 -5.5200 -4.8097 -4.8097 -0.5166 -0.5166 0.6005 0.6005 1.4183 1.4183 2.8382 2.8382 4.1840 4.1840 4.6640 4.6640 5.5035 5.5035 6.7172 6.7172 7.7898 7.7898 9.3888 9.3888 k = 0.4933 0.3002 0.3170 ( 5016 PWs) bands (ev): -8.9334 -8.9325 -5.5209 -5.5190 -4.8101 -4.8093 -0.5183 -0.5134 0.5857 0.6084 1.3901 1.4371 2.8233 2.8679 4.1746 4.1950 4.6555 4.6733 5.4951 5.5129 6.6941 6.7351 7.7500 7.8224 9.3890 9.3923 k = 0.4867 0.3118 0.3170 ( 5024 PWs) bands (ev): -8.9327 -8.9309 -5.5216 -5.5179 -4.8106 -4.8089 -0.5185 -0.5087 0.5644 0.6091 1.3541 1.4449 2.8243 2.9108 4.1668 4.2076 4.6481 4.6832 5.4882 5.5232 6.6659 6.7474 7.7037 7.8470 9.3926 9.3996 k = 0.4800 0.3233 0.3170 ( 5020 PWs) bands (ev): -8.9312 -8.9285 -5.5222 -5.5166 -4.8111 -4.8085 -0.5173 -0.5025 0.5372 0.6024 1.3125 1.4410 2.8415 2.9649 4.1608 4.2216 4.6422 4.6935 5.4829 5.5340 6.6329 6.7538 7.6518 7.8632 9.3995 9.4109 k = 0.4733 0.3349 0.3170 ( 5028 PWs) bands (ev): -8.9290 -8.9255 -5.5227 -5.5152 -4.8116 -4.8081 -0.5148 -0.4947 0.5049 0.5887 1.2671 1.4259 2.8740 3.0282 4.1567 4.2373 4.6380 4.7038 5.4791 5.5449 6.5953 6.7540 7.5952 7.8702 9.4096 9.4262 k = 0.4667 0.3464 0.3170 ( 5024 PWs) bands (ev): -8.9261 -8.9217 -5.5230 -5.5137 -4.8121 -4.8078 -0.5111 -0.4855 0.4681 0.5684 1.2192 1.4004 2.9203 3.0987 4.1546 4.2544 4.6359 4.7141 5.4769 5.5553 6.5532 6.7476 7.5350 7.8676 9.4231 9.4456 k = 0.4600 0.3580 0.3170 ( 5030 PWs) bands (ev): -8.9225 -8.9172 -5.5233 -5.5122 -4.8126 -4.8074 -0.5062 -0.4747 0.4278 0.5423 1.1698 1.3662 2.9784 3.1748 4.1546 4.2732 4.6361 4.7242 5.4760 5.5650 6.5070 6.7343 7.4720 7.8550 9.4404 9.4691 k = 0.4533 0.3695 0.3170 ( 5014 PWs) bands (ev): -8.9182 -8.9121 -5.5236 -5.5106 -4.8130 -4.8070 -0.5003 -0.4626 0.3847 0.5114 1.1196 1.3248 3.0460 3.2549 4.1570 4.2936 4.6388 4.7342 5.4759 5.5735 6.4572 6.7141 7.4072 7.8321 9.4622 9.4971 k = 0.4467 0.3811 0.3170 ( 5028 PWs) bands (ev): -8.9134 -8.9065 -5.5239 -5.5092 -4.8134 -4.8066 -0.4935 -0.4490 0.3397 0.4770 1.0687 1.2778 3.1211 3.3378 4.1619 4.3156 4.6442 4.7439 5.4760 5.5805 6.4041 6.6872 7.3413 7.7988 9.4897 9.5298 k = 0.4400 0.3926 0.3170 ( 5032 PWs) bands (ev): -8.9080 -8.9003 -5.5243 -5.5078 -4.8137 -4.8062 -0.4861 -0.4342 0.2935 0.4403 1.0174 1.2266 3.2017 3.4222 4.1693 4.3394 4.6525 4.7536 5.4752 5.5858 6.3485 6.6546 7.2748 7.7552 9.5239 9.5679 k = 0.4333 0.4041 0.3170 ( 5036 PWs) bands (ev): -8.9021 -8.8937 -5.5247 -5.5065 -4.8140 -4.8056 -0.4782 -0.4183 0.2469 0.4026 0.9655 1.1723 3.2863 3.5069 4.1795 4.3648 4.6639 4.7631 5.4721 5.5896 6.2911 6.6175 7.2080 7.7020 9.5659 9.6119 k = 0.4267 0.4157 0.3170 ( 5028 PWs) bands (ev): -8.8959 -8.8867 -5.5253 -5.5055 -4.8141 -4.8050 -0.4701 -0.4013 0.2008 0.3653 0.9132 1.1161 3.3734 3.5908 4.1925 4.3918 4.6786 4.7724 5.4648 5.5922 6.2323 6.5779 7.1411 7.6397 9.6163 9.6625 k = 0.4200 0.4272 0.3170 ( 5030 PWs) bands (ev): -8.8893 -8.8795 -5.5261 -5.5047 -4.8140 -4.8043 -0.4621 -0.3837 0.1559 0.3296 0.8604 1.0587 3.4618 3.6731 4.2084 4.4202 4.6969 4.7815 5.4511 5.5944 6.1729 6.5381 7.0741 7.5695 9.6759 9.7205 k = 0.4133 0.4388 0.3170 ( 5018 PWs) bands (ev): -8.8825 -8.8720 -5.5271 -5.5041 -4.8138 -4.8035 -0.4545 -0.3655 0.1129 0.2965 0.8073 1.0009 3.5505 3.7527 4.2270 4.4497 4.7189 4.7903 5.4296 5.5963 6.1132 6.5007 7.0071 7.4925 9.7447 9.7863 k = 0.4067 0.4503 0.3170 ( 5014 PWs) bands (ev): -8.8756 -8.8645 -5.5282 -5.5039 -4.8135 -4.8025 -0.4476 -0.3474 0.0726 0.2669 0.7542 0.9435 3.6385 3.8290 4.2484 4.4798 4.7448 4.7986 5.3995 5.5981 6.0538 6.4680 6.9405 7.4099 9.8228 9.8602 k = 0.4000 0.4619 0.3170 ( 5018 PWs) bands (ev): -8.8686 -8.8569 -5.5297 -5.5040 -4.8130 -4.8015 -0.4418 -0.3298 0.0360 0.2417 0.7012 0.8870 3.7251 3.9014 4.2723 4.5098 4.7745 4.8060 5.3614 5.5988 5.9954 6.4416 6.8749 7.3231 9.9099 9.9423 k = 0.3933 0.4734 0.3170 ( 5022 PWs) bands (ev): -8.8617 -8.8495 -5.5313 -5.5044 -4.8123 -4.8003 -0.4372 -0.3136 0.0041 0.2215 0.6487 0.8321 3.8094 3.9695 4.2983 4.5389 4.8075 4.8121 5.3171 5.5974 5.9388 6.4226 6.8111 7.2334 10.0055 10.0326 k = 0.3867 0.4850 0.3170 ( 5030 PWs) bands (ev): -8.8550 -8.8423 -5.5331 -5.5051 -4.8115 -4.7991 -0.4341 -0.2998 -0.0221 0.2067 0.5971 0.7796 3.8908 4.0332 4.3261 4.5657 4.8161 4.8427 5.2694 5.5927 5.8852 6.4112 6.7504 7.1422 10.1091 10.1309 k = 0.3800 0.4965 0.3170 ( 5030 PWs) bands (ev): -8.8486 -8.8355 -5.5350 -5.5061 -4.8105 -4.7978 -0.4325 -0.2897 -0.0414 0.1976 0.5469 0.7300 3.9689 4.0929 4.3550 4.5889 4.8172 4.8775 5.2230 5.5839 5.8359 6.4070 6.6943 7.0507 10.2198 10.2365 k = 0.3733 0.5081 0.3170 ( 5026 PWs) bands (ev): -8.8426 -8.8292 -5.5370 -5.5073 -4.8095 -4.7965 -0.4322 -0.2841 -0.0531 0.1941 0.4986 0.6843 4.0429 4.1488 4.3841 4.6066 4.8136 4.9074 5.1850 5.5714 5.7913 6.4091 6.6447 6.9603 10.3363 10.3488 k = 0.3667 0.5196 0.3170 ( 5018 PWs) bands (ev): -8.8372 -8.8235 -5.5390 -5.5085 -4.8085 -4.7953 -0.4331 -0.2831 -0.0574 0.1959 0.4526 0.6431 4.1123 4.2016 4.4125 4.6165 4.8026 4.9271 5.1647 5.5568 5.7509 6.4168 6.6031 6.8726 10.4569 10.4669 k = 0.3600 0.5312 0.3170 ( 5014 PWs) bands (ev): -8.8325 -8.8185 -5.5409 -5.5099 -4.8075 -4.7941 -0.4347 -0.2857 -0.0560 0.2028 0.4095 0.6074 4.1766 4.2516 4.4387 4.6164 4.7810 4.9360 5.1668 5.5428 5.7135 6.4292 6.5711 6.7891 10.5790 10.5891 k = 0.3533 0.5427 0.3170 ( 5020 PWs) bands (ev): -8.8286 -8.8144 -5.5426 -5.5111 -4.8066 -4.7931 -0.4368 -0.2901 -0.0513 0.2144 0.3698 0.5783 4.2346 4.2995 4.4605 4.6047 4.7498 4.9409 5.1849 5.5324 5.6782 6.4453 6.5498 6.7118 10.6997 10.7122 k = 0.3467 0.5543 0.3170 ( 5008 PWs) bands (ev): -8.8257 -8.8114 -5.5439 -5.5121 -4.8058 -4.7923 -0.4388 -0.2946 -0.0460 0.2303 0.3339 0.5568 4.2839 4.3458 4.4743 4.5813 4.7172 4.9470 5.2072 5.5279 5.6458 6.4642 6.5396 6.6429 10.8140 10.8302 k = 0.3400 0.5658 0.3170 ( 5000 PWs) bands (ev): -8.8238 -8.8094 -5.5448 -5.5129 -4.8053 -4.7917 -0.4402 -0.2979 -0.0420 0.2501 0.3022 0.5436 4.3194 4.3907 4.4734 4.5523 4.6947 4.9531 5.2244 5.5290 5.6203 6.4840 6.5400 6.5860 10.9106 10.9318 k = 0.3333 0.5774 0.3170 ( 4998 PWs) bands (ev): -8.8232 -8.8088 -5.5451 -5.5131 -4.8052 -4.7915 -0.4408 -0.2992 -0.0405 0.2696 0.2787 0.5391 4.3329 4.4239 4.4557 4.5387 4.6877 4.9560 5.2308 5.5309 5.6098 6.4961 6.5472 6.5544 10.9560 10.9814 k = 0.3333 0.5774 0.3170 ( 4998 PWs) bands (ev): -8.8232 -8.8088 -5.5451 -5.5131 -4.8052 -4.7915 -0.4408 -0.2992 -0.0405 0.2696 0.2787 0.5391 4.3329 4.4239 4.4557 4.5387 4.6877 4.9560 5.2308 5.5309 5.6098 6.4961 6.5472 6.5544 10.9560 10.9814 k = 0.3265 0.5656 0.3170 ( 5002 PWs) bands (ev): -8.8239 -8.8095 -5.5447 -5.5128 -4.8054 -4.7917 -0.4401 -0.2978 -0.0420 0.2500 0.3024 0.5436 4.3188 4.3810 4.4886 4.5502 4.6928 4.9518 5.2242 5.5287 5.6211 6.4825 6.5570 6.5712 10.9184 10.9419 k = 0.3197 0.5538 0.3170 ( 5012 PWs) bands (ev): -8.8261 -8.8118 -5.5435 -5.5118 -4.8060 -4.7924 -0.4376 -0.2934 -0.0459 0.2308 0.3334 0.5565 4.2812 4.3164 4.5323 4.5766 4.7037 4.9377 5.2063 5.5263 5.6494 6.4667 6.5846 6.5978 10.8510 10.8733 k = 0.3129 0.5420 0.3170 ( 5008 PWs) bands (ev): -8.8299 -8.8157 -5.5414 -5.5099 -4.8071 -4.7936 -0.4332 -0.2859 -0.0511 0.2158 0.3675 0.5769 4.2275 4.2503 4.5741 4.6093 4.7146 4.9136 5.1812 5.5282 5.6874 6.4632 6.6183 6.6304 10.7784 10.7997 k = 0.3061 0.5302 0.3170 ( 5012 PWs) bands (ev): -8.8353 -8.8212 -5.5384 -5.5072 -4.8087 -4.7952 -0.4263 -0.2754 -0.0563 0.2052 0.4043 0.6036 4.1625 4.1874 4.6107 4.6439 4.7213 4.8831 5.1532 5.5351 5.7312 6.4732 6.6549 6.6688 10.7052 10.7251 k = 0.2993 0.5184 0.3170 ( 5014 PWs) bands (ev): -8.8425 -8.8286 -5.5343 -5.5035 -4.8108 -4.7973 -0.4170 -0.2619 -0.0601 0.1988 0.4433 0.6354 4.0935 4.1256 4.6344 4.6781 4.7224 4.8542 5.1264 5.5457 5.7795 6.4954 6.6928 6.7129 10.6325 10.6506 k = 0.2925 0.5067 0.3170 ( 5022 PWs) bands (ev): -8.8514 -8.8377 -5.5293 -5.4989 -4.8132 -4.7997 -0.4048 -0.2459 -0.0615 0.1968 0.4841 0.6715 4.0247 4.0638 4.6280 4.7096 4.7257 4.8360 5.1053 5.5587 5.8314 6.5277 6.7322 6.7616 10.5610 10.5769 k = 0.2857 0.4949 0.3170 ( 5018 PWs) bands (ev): -8.8622 -8.8487 -5.5234 -5.4934 -4.8159 -4.8024 -0.3897 -0.2274 -0.0595 0.1990 0.5265 0.7109 3.9574 4.0025 4.5889 4.7160 4.7478 4.8360 5.0939 5.5731 5.8865 6.5675 6.7731 6.8141 10.4908 10.5045 k = 0.2789 0.4831 0.3170 ( 5030 PWs) bands (ev): -8.8748 -8.8615 -5.5168 -5.4873 -4.8186 -4.8052 -0.3715 -0.2067 -0.0535 0.2055 0.5700 0.7532 3.8925 3.9422 4.5326 4.6924 4.7792 4.8542 5.0942 5.5878 5.9444 6.6128 6.8154 6.8693 10.4222 10.4337 k = 0.2721 0.4713 0.3170 ( 5026 PWs) bands (ev): -8.8891 -8.8760 -5.5096 -5.4805 -4.8212 -4.8079 -0.3502 -0.1841 -0.0429 0.2161 0.6144 0.7978 3.8303 3.8835 4.4690 4.6513 4.8100 4.8817 5.1049 5.6021 6.0047 6.6617 6.8592 6.9267 10.3555 10.3649 k = 0.2653 0.4595 0.3170 ( 5022 PWs) bands (ev): -8.9053 -8.8923 -5.5021 -5.4735 -4.8233 -4.8101 -0.3258 -0.1598 -0.0274 0.2307 0.6595 0.8441 3.7712 3.8268 4.4027 4.5999 4.8396 4.9119 5.1236 5.6156 6.0671 6.7127 6.9042 6.9855 10.2910 10.2986 k = 0.2585 0.4477 0.3170 ( 5030 PWs) bands (ev): -8.9231 -8.9103 -5.4946 -5.4666 -4.8246 -4.8116 -0.2983 -0.1338 -0.0069 0.2493 0.7051 0.8919 3.7154 3.7724 4.3363 4.5429 4.8679 4.9422 5.1478 5.6278 6.1310 6.7646 6.9501 7.0452 10.2291 10.2351 k = 0.2517 0.4360 0.3170 ( 5038 PWs) bands (ev): -8.9426 -8.9299 -5.4875 -5.4601 -4.8246 -4.8119 -0.2678 -0.1058 0.0181 0.2716 0.7509 0.9409 3.6630 3.7203 4.2715 4.4832 4.8949 4.9715 5.1756 5.6386 6.1962 6.8167 6.9965 7.1050 10.1701 10.1746 k = 0.2449 0.4242 0.3170 ( 5034 PWs) bands (ev): -8.9636 -8.9511 -5.4813 -5.4545 -4.8230 -4.8106 -0.2345 -0.0755 0.0475 0.2975 0.7968 0.9906 3.6141 3.6705 4.2096 4.4230 4.9204 4.9994 5.2056 5.6479 6.2621 6.8682 7.0428 7.1643 10.1145 10.1175 k = 0.2381 0.4124 0.3170 ( 5034 PWs) bands (ev): -8.9860 -8.9736 -5.4763 -5.4502 -4.8192 -4.8074 -0.1988 -0.0424 0.0805 0.3269 0.8426 1.0410 3.5689 3.6229 4.1517 4.3637 4.9446 5.0258 5.2368 5.6556 6.3284 6.9188 7.0883 7.2224 10.0623 10.0644 k = 0.2313 0.4006 0.3170 ( 5032 PWs) bands (ev): -9.0097 -8.9974 -5.4730 -5.4478 -4.8128 -4.8016 -0.1610 -0.0063 0.1167 0.3597 0.8881 1.0917 3.5272 3.5774 4.0988 4.3065 4.9674 5.0507 5.2683 5.6617 6.3946 6.9682 7.1324 7.2787 10.0134 10.0162 k = 0.2245 0.3888 0.3170 ( 5032 PWs) bands (ev): -9.0347 -9.0224 -5.4718 -5.4475 -4.8034 -4.7931 -0.1216 0.0334 0.1555 0.3958 0.9334 1.1424 3.4891 3.5337 4.0518 4.2523 4.9888 5.0742 5.2996 5.6663 6.4603 7.0161 7.1743 7.3325 9.9681 9.9732 k = 0.2177 0.3770 0.3170 ( 5036 PWs) bands (ev): -9.0606 -9.0484 -5.4729 -5.4497 -4.7907 -4.7814 -0.0813 0.0767 0.1965 0.4351 0.9782 1.1930 3.4544 3.4915 4.0115 4.2021 5.0089 5.0962 5.3303 5.6694 6.5249 7.0622 7.2131 7.3829 9.9271 9.9354 k = 0.2109 0.3653 0.3170 ( 5046 PWs) bands (ev): -9.0874 -9.0753 -5.4767 -5.4546 -4.7747 -4.7664 -0.0403 0.1237 0.2395 0.4776 1.0225 1.2431 3.4232 3.4508 3.9786 4.1564 5.0277 5.1168 5.3601 5.6711 6.5880 7.1062 7.2480 7.4293 9.8909 9.9029 k = 0.2041 0.3535 0.3170 ( 5042 PWs) bands (ev): -9.1150 -9.1030 -5.4832 -5.4622 -4.7552 -4.7481 0.0007 0.1742 0.2842 0.5233 1.0661 1.2927 3.3951 3.4113 3.9536 4.1161 5.0452 5.1360 5.3888 5.6716 6.6491 7.1477 7.2782 7.4710 9.8598 9.8760 k = 0.1973 0.3417 0.3170 ( 5042 PWs) bands (ev): -9.1431 -9.1312 -5.4922 -5.4725 -4.7325 -4.7266 0.0416 0.2273 0.3308 0.5721 1.1092 1.3414 3.3699 3.3735 3.9367 4.0816 5.0614 5.1537 5.4162 5.6710 6.7075 7.1862 7.3032 7.5073 9.8340 9.8550 k = 0.1905 0.3299 0.3170 ( 5046 PWs) bands (ev): -9.1717 -9.1599 -5.5038 -5.4852 -4.7068 -4.7021 0.0820 0.2820 0.3796 0.6239 1.1516 1.3890 3.3365 3.3486 3.9279 4.0535 5.0763 5.1700 5.4423 5.6694 6.7628 7.2212 7.3223 7.5375 9.8137 9.8401 k = 0.1837 0.3181 0.3170 ( 5054 PWs) bands (ev): -9.2006 -9.1889 -5.5175 -5.5001 -4.6784 -4.6747 0.1219 0.3366 0.4317 0.6787 1.1935 1.4354 3.3021 3.3297 3.9270 4.0325 5.0899 5.1847 5.4672 5.6670 6.8141 7.2517 7.3352 7.5611 9.7993 9.8313 k = 0.1769 0.3063 0.3170 ( 5042 PWs) bands (ev): -9.2296 -9.2180 -5.5332 -5.5169 -4.6477 -4.6450 0.1611 0.3893 0.4879 0.7362 1.2347 1.4802 3.2701 3.3140 3.9333 4.0189 5.1022 5.1978 5.4907 5.6641 6.8610 7.2763 7.3424 7.5777 9.7907 9.8288 k = 0.1701 0.2946 0.3170 ( 5046 PWs) bands (ev): -9.2587 -9.2472 -5.5506 -5.5354 -4.6151 -4.6132 0.1996 0.4387 0.5490 0.7962 1.2754 1.5233 3.2411 3.3014 3.9458 4.0137 5.1132 5.2094 5.5130 5.6607 6.9026 7.2923 7.3458 7.5869 9.7882 9.8326 k = 0.1633 0.2828 0.3170 ( 5046 PWs) bands (ev): -9.2875 -9.2763 -5.5693 -5.5551 -4.5810 -4.5797 0.2373 0.4846 0.6144 0.8584 1.3157 1.5646 3.2157 3.2922 3.9625 4.0183 5.1229 5.2192 5.5342 5.6572 6.9382 7.2950 7.3492 7.5887 9.7915 9.8424 k = 0.1565 0.2710 0.3170 ( 5040 PWs) bands (ev): -9.3162 -9.3051 -5.5890 -5.5757 -4.5460 -4.5448 0.2742 0.5271 0.6830 0.9225 1.3556 1.6037 3.1945 3.2868 3.9807 4.0346 5.1314 5.2274 5.5541 5.6536 6.9670 7.2827 7.3538 7.5833 9.8007 9.8579 k = 0.1497 0.2592 0.3170 ( 5046 PWs) bands (ev): -9.3444 -9.3336 -5.6095 -5.5971 -4.5103 -4.5088 0.3102 0.5668 0.7536 0.9880 1.3953 1.6406 3.1780 3.2856 3.9994 4.0626 5.1385 5.2338 5.5730 5.6502 6.9880 7.2585 7.3564 7.5709 9.8155 9.8789 k = 0.1429 0.2474 0.3170 ( 5050 PWs) bands (ev): -9.3721 -9.3616 -5.6305 -5.6189 -4.4742 -4.4723 0.3453 0.6039 0.8251 1.0547 1.4349 1.6750 3.1669 3.2891 4.0199 4.0999 5.1445 5.2386 5.5906 5.6472 7.0004 7.2253 7.3545 7.5521 9.8356 9.9047 k = 0.1361 0.2357 0.3170 ( 5058 PWs) bands (ev): -9.3993 -9.3890 -5.6518 -5.6410 -4.4380 -4.4357 0.3795 0.6386 0.8965 1.1221 1.4745 1.7070 3.1615 3.2979 4.0433 4.1440 5.1494 5.2419 5.6066 5.6452 7.0029 7.1847 7.3470 7.5276 9.8606 9.9348 k = 0.1293 0.2239 0.3170 ( 5050 PWs) bands (ev): -9.4256 -9.4157 -5.6731 -5.6630 -4.4019 -4.3992 0.4127 0.6709 0.9670 1.1899 1.5140 1.7365 3.1623 3.3124 4.0699 4.1931 5.1532 5.2439 5.6195 5.6455 6.9944 7.1384 7.3337 7.4980 9.8900 9.9685 k = 0.1224 0.2121 0.3170 ( 5062 PWs) bands (ev): -9.4512 -9.4416 -5.6943 -5.6848 -4.3662 -4.3633 0.4449 0.7007 1.0358 1.2579 1.5536 1.7633 3.1696 3.3332 4.0990 4.2462 5.1563 5.2449 5.6260 5.6514 6.9736 7.0880 7.3149 7.4641 9.9233 10.0052 k = 0.1156 0.2003 0.3170 ( 5062 PWs) bands (ev): -9.4759 -9.4667 -5.7151 -5.7062 -4.3311 -4.3280 0.4761 0.7279 1.1024 1.3256 1.5929 1.7876 3.1839 3.3607 4.1299 4.3020 5.1587 5.2453 5.6265 5.6623 6.9393 7.0357 7.2910 7.4263 9.9600 10.0444 k = 0.1088 0.1885 0.3170 ( 5068 PWs) bands (ev): -9.4995 -9.4907 -5.7354 -5.7272 -4.2970 -4.2938 0.5062 0.7525 1.1664 1.3928 1.6318 1.8094 3.2051 3.3951 4.1615 4.3595 5.1609 5.2456 5.6246 5.6744 6.8917 6.9825 7.2624 7.3851 9.9993 10.0854 k = 0.1020 0.1767 0.3170 ( 5064 PWs) bands (ev): -9.5221 -9.5137 -5.7550 -5.7474 -4.2640 -4.2607 0.5352 0.7744 1.2276 1.4589 1.6700 1.8290 3.2334 3.4368 4.1928 4.4174 5.1631 5.2464 5.6217 5.6861 6.8334 6.9278 7.2297 7.3408 10.0406 10.1279 k = 0.0952 0.1650 0.3170 ( 5068 PWs) bands (ev): -9.5435 -9.5356 -5.7739 -5.7669 -4.2323 -4.2290 0.5630 0.7934 1.2860 1.5236 1.7070 1.8466 3.2685 3.4856 4.2225 4.4744 5.1659 5.2484 5.6180 5.6966 6.7682 6.8698 7.1935 7.2939 10.0831 10.1716 k = 0.0884 0.1532 0.3170 ( 5064 PWs) bands (ev): -9.5637 -9.5562 -5.7920 -5.7855 -4.2021 -4.1989 0.5896 0.8096 1.3417 1.5860 1.7424 1.8627 3.3103 3.5415 4.2494 4.5291 5.1700 5.2523 5.6137 5.7056 6.6991 6.8077 7.1545 7.2450 10.1253 10.2158 k = 0.0816 0.1414 0.3170 ( 5064 PWs) bands (ev): -9.5826 -9.5756 -5.8090 -5.8030 -4.1736 -4.1705 0.6150 0.8231 1.3946 1.6456 1.7758 1.8779 3.3582 3.6040 4.2723 4.5797 5.1760 5.2588 5.6087 5.7127 6.6281 6.7414 7.1138 7.1949 10.1651 10.2590 k = 0.0748 0.1296 0.3170 ( 5064 PWs) bands (ev): -9.6002 -9.5937 -5.8249 -5.8195 -4.1469 -4.1439 0.6390 0.8338 1.4450 1.7009 1.8068 1.8932 3.4116 3.6725 4.2903 4.6244 5.1850 5.2684 5.6033 5.7173 6.5570 6.6713 7.0726 7.1444 10.1985 10.2953 k = 0.0680 0.1178 0.3170 ( 5060 PWs) bands (ev): -9.6163 -9.6104 -5.8397 -5.8348 -4.1222 -4.1194 0.6618 0.8420 1.4928 1.7501 1.8359 1.9097 3.4696 3.7464 4.3024 4.6617 5.1976 5.2814 5.5976 5.7190 6.4868 6.5978 7.0325 7.0947 10.2201 10.3071 k = 0.0612 0.1060 0.3170 ( 5060 PWs) bands (ev): -9.6311 -9.6257 -5.8533 -5.8489 -4.0995 -4.0969 0.6831 0.8477 1.5380 1.7897 1.8651 1.9282 3.5314 3.8246 4.3083 4.6903 5.2144 5.2979 5.5921 5.7171 6.4184 6.5218 6.9948 7.0470 10.2243 10.2839 k = 0.0544 0.0943 0.3170 ( 5068 PWs) bands (ev): -9.6443 -9.6395 -5.8656 -5.8617 -4.0790 -4.0766 0.7032 0.8512 1.5803 1.8164 1.8975 1.9486 3.5959 3.9058 4.3081 4.7093 5.2354 5.3172 5.5874 5.7111 6.3525 6.4442 6.9606 7.0026 10.2101 10.2427 k = 0.0476 0.0825 0.3170 ( 5072 PWs) bands (ev): -9.6561 -9.6519 -5.8765 -5.8731 -4.0607 -4.0585 0.7219 0.8526 1.6196 1.8313 1.9323 1.9702 3.6618 3.9884 4.3022 4.7189 5.2601 5.3385 5.5843 5.7007 6.2896 6.3666 6.9309 6.9626 10.1821 10.1960 k = 0.0408 0.0707 0.3170 ( 5068 PWs) bands (ev): -9.6663 -9.6626 -5.8860 -5.8831 -4.0446 -4.0428 0.7393 0.8521 1.6558 1.8383 1.9660 1.9916 3.7280 4.0696 4.2926 4.7195 5.2878 5.3605 5.5832 5.6856 6.2300 6.2912 6.9060 6.9281 10.1461 10.1493 k = 0.0340 0.0589 0.3170 ( 5062 PWs) bands (ev): -9.6749 -9.6719 -5.8941 -5.8917 -4.0310 -4.0294 0.7554 0.8499 1.6886 1.8403 1.9964 2.0120 3.7933 4.1424 4.2851 4.7115 5.3176 5.3817 5.5843 5.6664 6.1739 6.2210 6.8858 6.8997 10.1045 10.1083 k = 0.0272 0.0471 0.3170 ( 5062 PWs) bands (ev): -9.6820 -9.6795 -5.9007 -5.8988 -4.0197 -4.0184 0.7702 0.8462 1.7180 1.8384 2.0220 2.0303 3.8566 4.1841 4.3014 4.6953 5.3487 5.4014 5.5867 5.6442 6.1216 6.1594 6.8701 6.8777 10.0654 10.0715 k = 0.0204 0.0353 0.3170 ( 5058 PWs) bands (ev): -9.6874 -9.6855 -5.9058 -5.9044 -4.0109 -4.0099 0.7839 0.8410 1.7439 1.8335 2.0423 2.0459 3.9169 4.1787 4.3563 4.6708 5.3797 5.4191 5.5881 5.6207 6.0759 6.1086 6.8583 6.8617 10.0332 10.0394 k = 0.0136 0.0236 0.3170 ( 5054 PWs) bands (ev): -9.6912 -9.6899 -5.9094 -5.9085 -4.0045 -4.0038 0.7963 0.8345 1.7664 1.8258 2.0567 2.0578 3.9734 4.1516 4.4231 4.6379 5.4086 5.4342 5.5864 5.5990 6.0420 6.0687 6.8501 6.8512 10.0095 10.0144 k = 0.0068 0.0118 0.3170 ( 5042 PWs) bands (ev): -9.6933 -9.6927 -5.9115 -5.9110 -4.0006 -4.0002 0.8076 0.8267 1.7858 1.8153 2.0653 2.0654 4.0256 4.1154 4.4877 4.5963 5.4317 5.4444 5.5814 5.5834 6.0245 6.0401 6.8452 6.8453 9.9954 9.9981 k = 0.0000 0.0000 0.3170 ( 5022 PWs) bands (ev): -9.6938 -9.6938 -5.9120 -5.9120 -3.9992 -3.9992 0.8178 0.8178 1.8020 1.8020 2.0681 2.0681 4.0731 4.0731 4.5460 4.5460 5.4445 5.4445 5.5780 5.5780 6.0244 6.0244 6.8435 6.8435 9.9916 9.9916 k = 0.5000 0.2887 0.3170 ( 5008 PWs) bands (ev): -8.9333 -8.9333 -5.5200 -5.5200 -4.8097 -4.8097 -0.5166 -0.5166 0.6005 0.6005 1.4183 1.4183 2.8382 2.8382 4.1840 4.1840 4.6640 4.6640 5.5035 5.5035 6.7172 6.7172 7.7898 7.7898 9.3888 9.3888 k = 0.5000 0.2887 0.3032 ( 5008 PWs) bands (ev): -8.9334 -8.9333 -5.5208 -5.5206 -4.8088 -4.8087 -0.5156 -0.5151 0.5984 0.6006 1.4154 1.4161 2.8416 2.8426 4.1726 4.1870 4.6518 4.6601 5.5027 5.5352 6.7116 6.7179 7.7834 7.7846 9.3806 9.3885 k = 0.5000 0.2887 0.2894 ( 5018 PWs) bands (ev): -8.9334 -8.9334 -5.5228 -5.5225 -4.8060 -4.8058 -0.5122 -0.5113 0.5943 0.5986 1.4073 1.4087 2.8528 2.8546 4.1518 4.1814 4.6296 4.6416 5.5312 5.5931 6.7010 6.7142 7.7658 7.7680 9.3643 9.3796 k = 0.5000 0.2887 0.2756 ( 5026 PWs) bands (ev): -8.9335 -8.9335 -5.5260 -5.5255 -4.8015 -4.8011 -0.5065 -0.5051 0.5881 0.5946 1.3947 1.3965 2.8709 2.8732 4.1203 4.1659 4.6062 4.6164 5.5817 5.6689 6.6863 6.7075 7.7375 7.7408 9.3406 9.3622 k = 0.5000 0.2887 0.2618 ( 5024 PWs) bands (ev): -8.9337 -8.9337 -5.5303 -5.5297 -4.7952 -4.7947 -0.4985 -0.4965 0.5800 0.5887 1.3782 1.3804 2.8946 2.8969 4.0778 4.1391 4.5893 4.5939 5.6447 5.7545 6.6689 6.6999 7.6999 7.7040 9.3102 9.3370 k = 0.5000 0.2887 0.2481 ( 5026 PWs) bands (ev): -8.9339 -8.9338 -5.5355 -5.5349 -4.7874 -4.7869 -0.4883 -0.4858 0.5702 0.5809 1.3586 1.3610 2.9221 2.9237 4.0266 4.1018 4.5811 4.5826 5.7108 5.8416 6.6517 6.6946 7.6542 7.6589 9.2740 9.3048 k = 0.5000 0.2887 0.2343 ( 5034 PWs) bands (ev): -8.9341 -8.9341 -5.5416 -5.5409 -4.7783 -4.7777 -0.4760 -0.4730 0.5586 0.5713 1.3369 1.3392 2.9507 2.9511 3.9712 4.0576 4.5802 4.5867 5.7713 5.9221 6.6396 6.6954 7.6024 7.6073 9.2331 9.2669 k = 0.5000 0.2887 0.2205 ( 5032 PWs) bands (ev): -8.9344 -8.9343 -5.5484 -5.5475 -4.7681 -4.7674 -0.4619 -0.4583 0.5456 0.5602 1.3137 1.3158 2.9760 2.9773 3.9175 4.0124 4.5908 4.6006 5.8187 5.9863 6.6389 6.7067 7.5462 7.5509 9.1885 9.2245 k = 0.5000 0.2887 0.2067 ( 5032 PWs) bands (ev): -8.9346 -8.9346 -5.5556 -5.5547 -4.7570 -4.7563 -0.4461 -0.4419 0.5313 0.5477 1.2900 1.2917 2.9948 2.9979 3.8716 3.9728 4.6109 4.6225 5.8468 6.0251 6.6563 6.7313 7.4883 7.4920 9.1413 9.1791 k = 0.5000 0.2887 0.1929 ( 5044 PWs) bands (ev): -8.9349 -8.9349 -5.5632 -5.5622 -4.7453 -4.7446 -0.4288 -0.4241 0.5161 0.5340 1.2662 1.2676 3.0038 3.0083 3.8396 3.9451 4.6386 4.6511 5.8527 6.0333 6.6935 6.7691 7.4321 7.4338 9.0928 9.1317 k = 0.5000 0.2887 0.1792 ( 5032 PWs) bands (ev): -8.9353 -8.9352 -5.5709 -5.5699 -4.7332 -4.7324 -0.4103 -0.4050 0.5001 0.5194 1.2430 1.2439 3.0003 3.0050 3.8262 3.9337 4.6724 4.6852 5.8371 6.0134 6.7432 6.8144 7.3812 7.3826 9.0439 9.0837 k = 0.5000 0.2887 0.1654 ( 5040 PWs) bands (ev): -8.9356 -8.9355 -5.5786 -5.5777 -4.7209 -4.7201 -0.3909 -0.3850 0.4837 0.5042 1.2207 1.2212 2.9832 2.9868 3.8335 3.9410 4.7110 4.7237 5.8030 5.9719 6.7911 6.8562 7.3425 7.3481 8.9955 9.0360 k = 0.5000 0.2887 0.1516 ( 5032 PWs) bands (ev): -8.9359 -8.9358 -5.5862 -5.5853 -4.7086 -4.7079 -0.3709 -0.3645 0.4672 0.4886 1.1997 1.1998 2.9537 2.9551 3.8607 3.9666 4.7535 4.7656 5.7543 5.9153 6.8202 6.8790 7.3294 7.3394 8.9487 8.9895 k = 0.5000 0.2887 0.1378 ( 5028 PWs) bands (ev): -8.9362 -8.9362 -5.5935 -5.5926 -4.6967 -4.6960 -0.3506 -0.3438 0.4511 0.4730 1.1800 1.1803 2.9135 2.9146 3.9047 4.0083 4.7986 4.8100 5.6948 5.8484 6.8192 6.8714 7.3504 7.3633 8.9041 8.9451 k = 0.5000 0.2887 0.1240 ( 5032 PWs) bands (ev): -8.9365 -8.9365 -5.6005 -5.5996 -4.6852 -4.6845 -0.3305 -0.3233 0.4357 0.4577 1.1619 1.1625 2.8660 2.8694 3.9620 4.0631 4.8454 4.8556 5.6274 5.7746 6.7902 6.8358 7.4002 7.4150 8.8625 8.9032 k = 0.5000 0.2887 0.1102 ( 5034 PWs) bands (ev): -8.9368 -8.9368 -5.6069 -5.6062 -4.6743 -4.6737 -0.3109 -0.3035 0.4213 0.4429 1.1457 1.1465 2.8164 2.8214 4.0293 4.1281 4.8922 4.9011 5.5551 5.6966 6.7430 6.7831 7.4662 7.4827 8.8244 8.8645 k = 0.5000 0.2887 0.0965 ( 5038 PWs) bands (ev): -8.9371 -8.9371 -5.6128 -5.6121 -4.6643 -4.6638 -0.2923 -0.2849 0.4083 0.4290 1.1314 1.1324 2.7674 2.7735 4.1039 4.2007 4.9371 4.9446 5.4805 5.6167 6.6868 6.7224 7.5380 7.5560 8.7904 8.8292 k = 0.5000 0.2887 0.0827 ( 5028 PWs) bands (ev): -8.9373 -8.9373 -5.6181 -5.6175 -4.6553 -4.6548 -0.2750 -0.2678 0.3969 0.4162 1.1191 1.1201 2.7214 2.7279 4.1838 4.2787 4.9766 4.9835 5.4074 5.5375 6.6281 6.6596 7.6090 7.6278 8.7610 8.7977 k = 0.5000 0.2887 0.0689 ( 5016 PWs) bands (ev): -8.9376 -8.9375 -5.6226 -5.6221 -4.6475 -4.6470 -0.2594 -0.2528 0.3874 0.4047 1.1087 1.1097 2.6801 2.6864 4.2674 4.3603 5.0045 5.0134 5.3420 5.4628 6.5711 6.5985 7.6749 7.6937 8.7366 8.7702 k = 0.5000 0.2887 0.0551 ( 5020 PWs) bands (ev): -8.9377 -8.9377 -5.6264 -5.6260 -4.6408 -4.6405 -0.2459 -0.2401 0.3799 0.3946 1.1003 1.1012 2.6448 2.6504 4.3531 4.4435 5.0102 5.0281 5.2948 5.3982 6.5192 6.5423 7.7329 7.7504 8.7174 8.7467 k = 0.5000 0.2887 0.0413 ( 5012 PWs) bands (ev): -8.9379 -8.9379 -5.6294 -5.6290 -4.6356 -4.6353 -0.2348 -0.2301 0.3746 0.3862 1.0939 1.0946 2.6166 2.6211 4.4393 4.5256 4.9849 5.0196 5.2749 5.3508 6.4756 6.4938 7.7810 7.7957 8.7036 8.7272 k = 0.5000 0.2887 0.0276 ( 5012 PWs) bands (ev): -8.9380 -8.9380 -5.6315 -5.6313 -4.6318 -4.6316 -0.2264 -0.2231 0.3714 0.3794 1.0893 1.0898 2.5961 2.5993 4.5236 4.6012 4.9373 4.9856 5.2770 5.3232 6.4430 6.4556 7.8174 7.8281 8.6952 8.7119 k = 0.5000 0.2887 0.0138 ( 4998 PWs) bands (ev): -8.9380 -8.9380 -5.6328 -5.6326 -4.6294 -4.6293 -0.2209 -0.2192 0.3704 0.3745 1.0867 1.0869 2.5840 2.5857 4.6007 4.6554 4.8936 4.9356 5.2875 5.3088 6.4237 6.4302 7.8410 7.8467 8.6922 8.7008 k = 0.5000 0.2887-0.0000 ( 5002 PWs) bands (ev): -8.9381 -8.9381 -5.6331 -5.6331 -4.6286 -4.6286 -0.2185 -0.2185 0.3714 0.3714 1.0859 1.0859 2.5805 2.5805 4.6555 4.6555 4.8926 4.8926 5.2985 5.2985 6.4193 6.4193 7.8509 7.8509 8.6941 8.6941 k = 0.3333 0.5774-0.0000 ( 5046 PWs) bands (ev): -8.8258 -8.8113 -5.5588 -5.5268 -4.8317 -4.8201 -0.1707 0.1068 0.1467 0.5417 0.6159 0.9855 2.7724 3.0346 3.1348 3.1390 3.6597 3.6680 6.9577 7.0062 7.2941 7.7343 7.8065 7.8660 11.0137 11.0955 k = 0.3333 0.5774 0.0138 ( 5034 PWs) bands (ev): -8.8258 -8.8113 -5.5587 -5.5268 -4.8316 -4.8200 -0.1721 0.1044 0.1457 0.5402 0.6139 0.9827 2.7778 3.0403 3.1397 3.1438 3.6635 3.6717 6.9530 7.0005 7.2889 7.7299 7.8018 7.8602 11.0158 11.0948 k = 0.3333 0.5774 0.0276 ( 5025 PWs) bands (ev): -8.8257 -8.8112 -5.5585 -5.5266 -4.8312 -4.8196 -0.1762 0.0973 0.1428 0.5357 0.6079 0.9743 2.7939 3.0573 3.1543 3.1581 3.6745 3.6828 6.9389 6.9835 7.2734 7.7166 7.7878 7.8429 11.0219 11.0924 k = 0.3333 0.5774 0.0413 ( 5025 PWs) bands (ev): -8.8257 -8.8112 -5.5582 -5.5263 -4.8306 -4.8190 -0.1830 0.0859 0.1381 0.5283 0.5982 0.9608 2.8205 3.0851 3.1783 3.1817 3.6929 3.7011 6.9156 6.9554 7.2477 7.6948 7.7647 7.8146 11.0320 11.0888 k = 0.3333 0.5774 0.0551 ( 5022 PWs) bands (ev): -8.8256 -8.8111 -5.5578 -5.5258 -4.8298 -4.8181 -0.1923 0.0704 0.1317 0.5184 0.5851 0.9426 2.8572 3.1230 3.2114 3.2142 3.7183 3.7265 6.8832 6.9166 7.2121 7.6645 7.7327 7.7756 11.0459 11.0841 k = 0.3333 0.5774 0.0689 ( 5028 PWs) bands (ev): -8.8255 -8.8110 -5.5573 -5.5253 -4.8288 -4.8170 -0.2038 0.0514 0.1237 0.5061 0.5690 0.9205 2.9036 3.1702 3.2533 3.2552 3.7507 3.7587 6.8421 6.8673 7.1668 7.6263 7.6921 7.7268 11.0633 11.0786 k = 0.3333 0.5774 0.0827 ( 5040 PWs) bands (ev): -8.8254 -8.8109 -5.5566 -5.5247 -4.8276 -4.8157 -0.2173 0.0294 0.1143 0.4919 0.5503 0.8952 2.9590 3.2258 3.3032 3.3041 3.7897 3.7973 6.7928 6.8082 7.1123 7.5806 7.6435 7.6691 11.0727 11.0836 k = 0.3333 0.5774 0.0965 ( 5049 PWs) bands (ev): -8.8252 -8.8108 -5.5559 -5.5240 -4.8262 -4.8142 -0.2325 0.0050 0.1038 0.4762 0.5296 0.8675 3.0230 3.2887 3.3604 3.3607 3.8350 3.8420 6.7356 6.7399 7.0491 7.5279 7.5874 7.6033 11.0666 11.1061 k = 0.3333 0.5774 0.1102 ( 5046 PWs) bands (ev): -8.8251 -8.8106 -5.5551 -5.5232 -4.8247 -4.8125 -0.2490 -0.0210 0.0923 0.4593 0.5074 0.8381 3.0947 3.3580 3.4234 3.4249 3.8863 3.8923 6.6631 6.6712 6.9777 7.4689 7.5245 7.5306 11.0605 11.1288 k = 0.3333 0.5774 0.1240 ( 5040 PWs) bands (ev): -8.8249 -8.8105 -5.5543 -5.5223 -4.8230 -4.8107 -0.2665 -0.0482 0.0802 0.4417 0.4843 0.8077 3.1735 3.4326 3.4924 3.4952 3.9432 3.9477 6.5785 6.6002 6.8987 7.4042 7.4520 7.4555 11.0546 11.1476 k = 0.3333 0.5774 0.1378 ( 5031 PWs) bands (ev): -8.8248 -8.8103 -5.5534 -5.5214 -4.8213 -4.8089 -0.2847 -0.0759 0.0676 0.4238 0.4606 0.7771 3.2587 3.5116 3.5669 3.5708 4.0053 4.0075 6.4869 6.5232 6.8128 7.3347 7.3686 7.3812 11.0487 11.1533 k = 0.3333 0.5774 0.1516 ( 5025 PWs) bands (ev): -8.8246 -8.8101 -5.5525 -5.5205 -4.8195 -4.8069 -0.3031 -0.1036 0.0548 0.4058 0.4370 0.7468 3.3496 3.5937 3.6460 3.6507 4.0710 4.0723 6.3891 6.4410 6.7208 7.2611 7.2818 7.3027 11.0427 11.1403 k = 0.3333 0.5774 0.1654 ( 5025 PWs) bands (ev): -8.8244 -8.8100 -5.5515 -5.5195 -4.8177 -4.8050 -0.3215 -0.1308 0.0421 0.3882 0.4138 0.7173 3.4455 3.6781 3.7292 3.7341 4.1376 4.1437 6.2859 6.3543 6.6234 7.1844 7.1926 7.2210 11.0365 11.1167 k = 0.3333 0.5774 0.1792 ( 5028 PWs) bands (ev): -8.8242 -8.8098 -5.5506 -5.5186 -4.8159 -4.8031 -0.3394 -0.1570 0.0297 0.3711 0.3913 0.6891 3.5457 3.7636 3.8157 3.8197 4.2062 4.2190 6.1782 6.2641 6.5214 7.1023 7.1057 7.1372 11.0298 11.0904 k = 0.3333 0.5774 0.1929 ( 5040 PWs) bands (ev): -8.8241 -8.8096 -5.5497 -5.5177 -4.8141 -4.8012 -0.3566 -0.1818 0.0177 0.3550 0.3701 0.6625 3.6494 3.8491 3.9046 3.9064 4.2758 4.2980 6.0670 6.1714 6.4158 7.0124 7.0260 7.0528 11.0226 11.0650 k = 0.3333 0.5774 0.2067 ( 5028 PWs) bands (ev): -8.8239 -8.8095 -5.5488 -5.5169 -4.8124 -4.7994 -0.3729 -0.2049 0.0065 0.3400 0.3503 0.6379 3.7557 3.9332 3.9927 3.9952 4.3454 4.3801 5.9531 6.0771 6.3074 6.9241 6.9468 6.9691 11.0151 11.0417 k = 0.3333 0.5774 0.2205 ( 5028 PWs) bands (ev): -8.8237 -8.8093 -5.5480 -5.5161 -4.8109 -4.7977 -0.3878 -0.2260 -0.0039 0.3263 0.3323 0.6157 3.8636 4.0147 4.0769 4.0863 4.4134 4.4649 5.8379 5.9826 6.1973 6.8391 6.8695 6.8878 11.0078 11.0212 k = 0.3333 0.5774 0.2343 ( 5040 PWs) bands (ev): -8.8236 -8.8092 -5.5473 -5.5153 -4.8094 -4.7961 -0.4013 -0.2448 -0.0132 0.3141 0.3162 0.5959 3.9716 4.0922 4.1570 4.1766 4.4782 4.5517 5.7225 5.8895 6.0870 6.7591 6.7959 6.8107 11.0010 11.0035 k = 0.3333 0.5774 0.2481 ( 5028 PWs) bands (ev): -8.8235 -8.8091 -5.5467 -5.5147 -4.8082 -4.7948 -0.4130 -0.2610 -0.0213 0.3023 0.3035 0.5789 4.0773 4.1645 4.2308 4.2644 4.5378 4.6396 5.6089 5.7998 5.9780 6.6860 6.7278 6.7399 10.9887 10.9950 k = 0.3333 0.5774 0.2618 ( 5016 PWs) bands (ev): -8.8234 -8.8090 -5.5461 -5.5141 -4.8071 -4.7936 -0.4228 -0.2746 -0.0281 0.2907 0.2947 0.5647 4.1750 4.2327 4.2958 4.3471 4.5901 4.7267 5.4996 5.7162 5.8728 6.6219 6.6675 6.6775 10.9768 10.9901 k = 0.3333 0.5774 0.2756 ( 5001 PWs) bands (ev): -8.8233 -8.8089 -5.5457 -5.5137 -4.8063 -4.7927 -0.4306 -0.2852 -0.0335 0.2816 0.2877 0.5536 4.2509 4.3047 4.3497 4.4214 4.6328 4.8098 5.3988 5.6425 5.7751 6.5689 6.6171 6.6257 10.9676 10.9863 k = 0.3333 0.5774 0.2894 ( 4995 PWs) bands (ev): -8.8232 -8.8088 -5.5454 -5.5134 -4.8057 -4.7921 -0.4363 -0.2930 -0.0374 0.2750 0.2827 0.5456 4.2978 4.3790 4.3902 4.4825 4.6637 4.8830 5.3131 5.5834 5.6914 6.5292 6.5791 6.5868 10.9612 10.9835 k = 0.3333 0.5774 0.3032 ( 4995 PWs) bands (ev): -8.8232 -8.8088 -5.5452 -5.5132 -4.8053 -4.7917 -0.4397 -0.2976 -0.0397 0.2710 0.2797 0.5408 4.3242 4.4153 4.4348 4.5238 4.6819 4.9360 5.2529 5.5445 5.6319 6.5045 6.5553 6.5626 10.9573 10.9819 k = 0.3333 0.5774 0.3170 ( 4998 PWs) bands (ev): -8.8232 -8.8088 -5.5451 -5.5131 -4.8052 -4.7915 -0.4408 -0.2992 -0.0405 0.2696 0.2787 0.5391 4.3329 4.4239 4.4557 4.5387 4.6877 4.9560 5.2308 5.5309 5.6098 6.4961 6.5472 6.5544 10.9560 10.9814 Writing output data file BiTeI.save init_run : 7.80s CPU 36.77s WALL ( 1 calls) electrons : 646.72s CPU 658.36s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.39s WALL ( 1 calls) potinit : 3.67s CPU 7.20s WALL ( 1 calls) Called by electrons: c_bands : 646.64s CPU 658.04s WALL ( 1 calls) v_of_rho : 0.35s CPU 2.04s WALL ( 1 calls) v_h : 0.05s CPU 0.05s WALL ( 1 calls) v_xc : 0.29s CPU 1.15s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 1.14s WALL ( 310 calls) cegterg : 599.16s CPU 603.58s WALL ( 623 calls) Called by sum_band: Called by *egterg: h_psi : 469.66s CPU 478.07s WALL ( 10138 calls) g_psi : 0.25s CPU 0.36s WALL ( 9205 calls) cdiaghg : 59.49s CPU 57.49s WALL ( 9515 calls) cegterg:over : 52.28s CPU 51.29s WALL ( 9205 calls) cegterg:upda : 1.48s CPU 3.36s WALL ( 9205 calls) cegterg:last : 1.15s CPU 1.76s WALL ( 1553 calls) Called by h_psi: h_psi:vloc : 444.78s CPU 450.42s WALL ( 10138 calls) h_psi:vnl : 24.78s CPU 27.19s WALL ( 10138 calls) add_vuspsi : 1.30s CPU 2.65s WALL ( 10138 calls) General routines calbec : 23.45s CPU 24.22s WALL ( 10138 calls) fft : 0.46s CPU 3.75s WALL ( 13 calls) fftw : 441.80s CPU 445.72s WALL ( 492688 calls) davcio : 0.01s CPU 1.09s WALL ( 620 calls) Parallel routines fft_scatter : 410.37s CPU 409.76s WALL ( 492701 calls) PWSCF : 11m59.90s CPU 14m 4.12s WALL This run was terminated on: 22:53:30 7Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=