Program PWSCF v.5.1.1 starts on 6Oct2015 at 21:32:35 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 6 834 834 130 Max 21 21 7 843 843 136 Sum 1003 1003 295 40315 40315 6327 bravais-lattice index = 14 lattice parameter (alat) = 8.1999 a.u. unit-cell volume = 754.2070 (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)= 8.199899 celldm(2)= 1.000000 celldm(3)= 1.579554 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 1.579554 ) 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 0.633090 ) 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 0.0137628), wk = 0.0032258 k( 122) = ( 0.0000000 0.0000000 0.0275257), wk = 0.0032258 k( 123) = ( 0.0000000 0.0000000 0.0412885), wk = 0.0032258 k( 124) = ( 0.0000000 0.0000000 0.0550513), wk = 0.0032258 k( 125) = ( 0.0000000 0.0000000 0.0688141), wk = 0.0032258 k( 126) = ( 0.0000000 0.0000000 0.0825770), wk = 0.0032258 k( 127) = ( 0.0000000 0.0000000 0.0963398), wk = 0.0032258 k( 128) = ( 0.0000000 0.0000000 0.1101026), wk = 0.0032258 k( 129) = ( 0.0000000 0.0000000 0.1238655), wk = 0.0032258 k( 130) = ( 0.0000000 0.0000000 0.1376283), wk = 0.0032258 k( 131) = ( 0.0000000 0.0000000 0.1513911), wk = 0.0032258 k( 132) = ( 0.0000000 0.0000000 0.1651540), wk = 0.0032258 k( 133) = ( 0.0000000 0.0000000 0.1789168), wk = 0.0032258 k( 134) = ( 0.0000000 0.0000000 0.1926796), wk = 0.0032258 k( 135) = ( 0.0000000 0.0000000 0.2064424), wk = 0.0032258 k( 136) = ( 0.0000000 0.0000000 0.2202053), wk = 0.0032258 k( 137) = ( 0.0000000 0.0000000 0.2339681), wk = 0.0032258 k( 138) = ( 0.0000000 0.0000000 0.2477309), wk = 0.0032258 k( 139) = ( 0.0000000 0.0000000 0.2614938), wk = 0.0032258 k( 140) = ( 0.0000000 0.0000000 0.2752566), wk = 0.0032258 k( 141) = ( 0.0000000 0.0000000 0.2890194), wk = 0.0032258 k( 142) = ( 0.0000000 0.0000000 0.3027823), wk = 0.0032258 k( 143) = ( 0.0000000 0.0000000 0.3165451), wk = 0.0032258 k( 144) = ( 0.0000000 0.0000000 0.3165451), wk = 0.0032258 k( 145) = ( 0.0119048 0.0068732 0.3165451), wk = 0.0032258 k( 146) = ( 0.0238095 0.0137464 0.3165451), wk = 0.0032258 k( 147) = ( 0.0357143 0.0206197 0.3165451), wk = 0.0032258 k( 148) = ( 0.0476191 0.0274929 0.3165451), wk = 0.0032258 k( 149) = ( 0.0595238 0.0343661 0.3165451), wk = 0.0032258 k( 150) = ( 0.0714286 0.0412393 0.3165451), wk = 0.0032258 k( 151) = ( 0.0833333 0.0481125 0.3165451), wk = 0.0032258 k( 152) = ( 0.0952381 0.0549857 0.3165451), wk = 0.0032258 k( 153) = ( 0.1071429 0.0618590 0.3165451), wk = 0.0032258 k( 154) = ( 0.1190476 0.0687322 0.3165451), wk = 0.0032258 k( 155) = ( 0.1309524 0.0756054 0.3165451), wk = 0.0032258 k( 156) = ( 0.1428571 0.0824786 0.3165451), wk = 0.0032258 k( 157) = ( 0.1547619 0.0893518 0.3165451), wk = 0.0032258 k( 158) = ( 0.1666667 0.0962250 0.3165451), wk = 0.0032258 k( 159) = ( 0.1785714 0.1030983 0.3165451), wk = 0.0032258 k( 160) = ( 0.1904762 0.1099715 0.3165451), wk = 0.0032258 k( 161) = ( 0.2023810 0.1168447 0.3165451), wk = 0.0032258 k( 162) = ( 0.2142857 0.1237179 0.3165451), wk = 0.0032258 k( 163) = ( 0.2261905 0.1305911 0.3165451), wk = 0.0032258 k( 164) = ( 0.2380952 0.1374644 0.3165451), wk = 0.0032258 k( 165) = ( 0.2500000 0.1443376 0.3165451), wk = 0.0032258 k( 166) = ( 0.2619048 0.1512108 0.3165451), wk = 0.0032258 k( 167) = ( 0.2738095 0.1580840 0.3165451), wk = 0.0032258 k( 168) = ( 0.2857143 0.1649572 0.3165451), wk = 0.0032258 k( 169) = ( 0.2976190 0.1718304 0.3165451), wk = 0.0032258 k( 170) = ( 0.3095238 0.1787037 0.3165451), wk = 0.0032258 k( 171) = ( 0.3214286 0.1855769 0.3165451), wk = 0.0032258 k( 172) = ( 0.3333333 0.1924501 0.3165451), wk = 0.0032258 k( 173) = ( 0.3452381 0.1993233 0.3165451), wk = 0.0032258 k( 174) = ( 0.3571429 0.2061965 0.3165451), wk = 0.0032258 k( 175) = ( 0.3690476 0.2130697 0.3165451), wk = 0.0032258 k( 176) = ( 0.3809524 0.2199430 0.3165451), wk = 0.0032258 k( 177) = ( 0.3928571 0.2268162 0.3165451), wk = 0.0032258 k( 178) = ( 0.4047619 0.2336894 0.3165451), wk = 0.0032258 k( 179) = ( 0.4166667 0.2405626 0.3165451), wk = 0.0032258 k( 180) = ( 0.4285714 0.2474358 0.3165451), wk = 0.0032258 k( 181) = ( 0.4404762 0.2543090 0.3165451), wk = 0.0032258 k( 182) = ( 0.4523810 0.2611823 0.3165451), wk = 0.0032258 k( 183) = ( 0.4642857 0.2680555 0.3165451), wk = 0.0032258 k( 184) = ( 0.4761905 0.2749287 0.3165451), wk = 0.0032258 k( 185) = ( 0.4880952 0.2818019 0.3165451), wk = 0.0032258 k( 186) = ( 0.5000000 0.2886751 0.3165451), wk = 0.0032258 k( 187) = ( 0.5000000 0.2886751 0.3165451), wk = 0.0032258 k( 188) = ( 0.4933333 0.3002221 0.3165451), wk = 0.0032258 k( 189) = ( 0.4866667 0.3117692 0.3165451), wk = 0.0032258 k( 190) = ( 0.4800000 0.3233162 0.3165451), wk = 0.0032258 k( 191) = ( 0.4733333 0.3348632 0.3165451), wk = 0.0032258 k( 192) = ( 0.4666667 0.3464102 0.3165451), wk = 0.0032258 k( 193) = ( 0.4600000 0.3579572 0.3165451), wk = 0.0032258 k( 194) = ( 0.4533333 0.3695042 0.3165451), wk = 0.0032258 k( 195) = ( 0.4466667 0.3810512 0.3165451), wk = 0.0032258 k( 196) = ( 0.4400000 0.3925982 0.3165451), wk = 0.0032258 k( 197) = ( 0.4333333 0.4041452 0.3165451), wk = 0.0032258 k( 198) = ( 0.4266667 0.4156922 0.3165451), wk = 0.0032258 k( 199) = ( 0.4200000 0.4272392 0.3165451), wk = 0.0032258 k( 200) = ( 0.4133333 0.4387862 0.3165451), wk = 0.0032258 k( 201) = ( 0.4066667 0.4503332 0.3165451), wk = 0.0032258 k( 202) = ( 0.4000000 0.4618802 0.3165451), wk = 0.0032258 k( 203) = ( 0.3933333 0.4734272 0.3165451), wk = 0.0032258 k( 204) = ( 0.3866667 0.4849742 0.3165451), wk = 0.0032258 k( 205) = ( 0.3800000 0.4965212 0.3165451), wk = 0.0032258 k( 206) = ( 0.3733333 0.5080682 0.3165451), wk = 0.0032258 k( 207) = ( 0.3666667 0.5196152 0.3165451), wk = 0.0032258 k( 208) = ( 0.3600000 0.5311622 0.3165451), wk = 0.0032258 k( 209) = ( 0.3533333 0.5427092 0.3165451), wk = 0.0032258 k( 210) = ( 0.3466667 0.5542563 0.3165451), wk = 0.0032258 k( 211) = ( 0.3400000 0.5658033 0.3165451), wk = 0.0032258 k( 212) = ( 0.3333333 0.5773503 0.3165451), wk = 0.0032258 k( 213) = ( 0.3333333 0.5773503 0.3165451), wk = 0.0032258 k( 214) = ( 0.3265306 0.5655676 0.3165451), wk = 0.0032258 k( 215) = ( 0.3197279 0.5537850 0.3165451), wk = 0.0032258 k( 216) = ( 0.3129252 0.5420023 0.3165451), wk = 0.0032258 k( 217) = ( 0.3061224 0.5302196 0.3165451), wk = 0.0032258 k( 218) = ( 0.2993197 0.5184370 0.3165451), wk = 0.0032258 k( 219) = ( 0.2925170 0.5066543 0.3165451), wk = 0.0032258 k( 220) = ( 0.2857143 0.4948717 0.3165451), wk = 0.0032258 k( 221) = ( 0.2789116 0.4830890 0.3165451), wk = 0.0032258 k( 222) = ( 0.2721088 0.4713063 0.3165451), wk = 0.0032258 k( 223) = ( 0.2653061 0.4595237 0.3165451), wk = 0.0032258 k( 224) = ( 0.2585034 0.4477410 0.3165451), wk = 0.0032258 k( 225) = ( 0.2517007 0.4359584 0.3165451), wk = 0.0032258 k( 226) = ( 0.2448980 0.4241757 0.3165451), wk = 0.0032258 k( 227) = ( 0.2380952 0.4123931 0.3165451), wk = 0.0032258 k( 228) = ( 0.2312925 0.4006104 0.3165451), wk = 0.0032258 k( 229) = ( 0.2244898 0.3888277 0.3165451), wk = 0.0032258 k( 230) = ( 0.2176871 0.3770451 0.3165451), wk = 0.0032258 k( 231) = ( 0.2108843 0.3652624 0.3165451), wk = 0.0032258 k( 232) = ( 0.2040816 0.3534798 0.3165451), wk = 0.0032258 k( 233) = ( 0.1972789 0.3416971 0.3165451), wk = 0.0032258 k( 234) = ( 0.1904762 0.3299144 0.3165451), wk = 0.0032258 k( 235) = ( 0.1836735 0.3181318 0.3165451), wk = 0.0032258 k( 236) = ( 0.1768707 0.3063491 0.3165451), wk = 0.0032258 k( 237) = ( 0.1700680 0.2945665 0.3165451), wk = 0.0032258 k( 238) = ( 0.1632653 0.2827838 0.3165451), wk = 0.0032258 k( 239) = ( 0.1564626 0.2710012 0.3165451), wk = 0.0032258 k( 240) = ( 0.1496599 0.2592185 0.3165451), wk = 0.0032258 k( 241) = ( 0.1428571 0.2474358 0.3165451), wk = 0.0032258 k( 242) = ( 0.1360544 0.2356532 0.3165451), wk = 0.0032258 k( 243) = ( 0.1292517 0.2238705 0.3165451), wk = 0.0032258 k( 244) = ( 0.1224490 0.2120879 0.3165451), wk = 0.0032258 k( 245) = ( 0.1156463 0.2003052 0.3165451), wk = 0.0032258 k( 246) = ( 0.1088435 0.1885225 0.3165451), wk = 0.0032258 k( 247) = ( 0.1020408 0.1767399 0.3165451), wk = 0.0032258 k( 248) = ( 0.0952381 0.1649572 0.3165451), wk = 0.0032258 k( 249) = ( 0.0884354 0.1531746 0.3165451), wk = 0.0032258 k( 250) = ( 0.0816327 0.1413919 0.3165451), wk = 0.0032258 k( 251) = ( 0.0748299 0.1296092 0.3165451), wk = 0.0032258 k( 252) = ( 0.0680272 0.1178266 0.3165451), wk = 0.0032258 k( 253) = ( 0.0612245 0.1060439 0.3165451), wk = 0.0032258 k( 254) = ( 0.0544218 0.0942613 0.3165451), wk = 0.0032258 k( 255) = ( 0.0476191 0.0824786 0.3165451), wk = 0.0032258 k( 256) = ( 0.0408163 0.0706960 0.3165451), wk = 0.0032258 k( 257) = ( 0.0340136 0.0589133 0.3165451), wk = 0.0032258 k( 258) = ( 0.0272109 0.0471306 0.3165451), wk = 0.0032258 k( 259) = ( 0.0204082 0.0353480 0.3165451), wk = 0.0032258 k( 260) = ( 0.0136054 0.0235653 0.3165451), wk = 0.0032258 k( 261) = ( 0.0068027 0.0117827 0.3165451), wk = 0.0032258 k( 262) = ( 0.0000000 0.0000000 0.3165451), wk = 0.0032258 k( 263) = ( 0.5000000 0.2886751 0.3165451), wk = 0.0032258 k( 264) = ( 0.5000000 0.2886751 0.3027823), wk = 0.0032258 k( 265) = ( 0.5000000 0.2886751 0.2890194), wk = 0.0032258 k( 266) = ( 0.5000000 0.2886751 0.2752566), wk = 0.0032258 k( 267) = ( 0.5000000 0.2886751 0.2614938), wk = 0.0032258 k( 268) = ( 0.5000000 0.2886751 0.2477309), wk = 0.0032258 k( 269) = ( 0.5000000 0.2886751 0.2339681), wk = 0.0032258 k( 270) = ( 0.5000000 0.2886751 0.2202053), wk = 0.0032258 k( 271) = ( 0.5000000 0.2886751 0.2064424), wk = 0.0032258 k( 272) = ( 0.5000000 0.2886751 0.1926796), wk = 0.0032258 k( 273) = ( 0.5000000 0.2886751 0.1789168), wk = 0.0032258 k( 274) = ( 0.5000000 0.2886751 0.1651540), wk = 0.0032258 k( 275) = ( 0.5000000 0.2886751 0.1513911), wk = 0.0032258 k( 276) = ( 0.5000000 0.2886751 0.1376283), wk = 0.0032258 k( 277) = ( 0.5000000 0.2886751 0.1238655), wk = 0.0032258 k( 278) = ( 0.5000000 0.2886751 0.1101026), wk = 0.0032258 k( 279) = ( 0.5000000 0.2886751 0.0963398), wk = 0.0032258 k( 280) = ( 0.5000000 0.2886751 0.0825770), wk = 0.0032258 k( 281) = ( 0.5000000 0.2886751 0.0688141), wk = 0.0032258 k( 282) = ( 0.5000000 0.2886751 0.0550513), wk = 0.0032258 k( 283) = ( 0.5000000 0.2886751 0.0412885), wk = 0.0032258 k( 284) = ( 0.5000000 0.2886751 0.0275257), wk = 0.0032258 k( 285) = ( 0.5000000 0.2886751 0.0137628), 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 0.0137628), wk = 0.0032258 k( 289) = ( 0.3333333 0.5773503 0.0275257), wk = 0.0032258 k( 290) = ( 0.3333333 0.5773503 0.0412885), wk = 0.0032258 k( 291) = ( 0.3333333 0.5773503 0.0550513), wk = 0.0032258 k( 292) = ( 0.3333333 0.5773503 0.0688141), wk = 0.0032258 k( 293) = ( 0.3333333 0.5773503 0.0825770), wk = 0.0032258 k( 294) = ( 0.3333333 0.5773503 0.0963398), wk = 0.0032258 k( 295) = ( 0.3333333 0.5773503 0.1101026), wk = 0.0032258 k( 296) = ( 0.3333333 0.5773503 0.1238655), wk = 0.0032258 k( 297) = ( 0.3333333 0.5773503 0.1376283), wk = 0.0032258 k( 298) = ( 0.3333333 0.5773503 0.1513911), wk = 0.0032258 k( 299) = ( 0.3333333 0.5773503 0.1651540), wk = 0.0032258 k( 300) = ( 0.3333333 0.5773503 0.1789168), wk = 0.0032258 k( 301) = ( 0.3333333 0.5773503 0.1926796), wk = 0.0032258 k( 302) = ( 0.3333333 0.5773503 0.2064424), wk = 0.0032258 k( 303) = ( 0.3333333 0.5773503 0.2202053), wk = 0.0032258 k( 304) = ( 0.3333333 0.5773503 0.2339681), wk = 0.0032258 k( 305) = ( 0.3333333 0.5773503 0.2477309), wk = 0.0032258 k( 306) = ( 0.3333333 0.5773503 0.2614938), wk = 0.0032258 k( 307) = ( 0.3333333 0.5773503 0.2752566), wk = 0.0032258 k( 308) = ( 0.3333333 0.5773503 0.2890194), wk = 0.0032258 k( 309) = ( 0.3333333 0.5773503 0.3027823), wk = 0.0032258 k( 310) = ( 0.3333333 0.5773503 0.3165451), 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 0.3061225 0.0000000), wk = 0.0032258 k( 75) = ( 0.2993197 0.2993197 -0.0000000), wk = 0.0032258 k( 76) = ( 0.2925170 0.2925170 0.0000000), wk = 0.0032258 k( 77) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0032258 k( 78) = ( 0.2789116 0.2789116 0.0000000), wk = 0.0032258 k( 79) = ( 0.2721088 0.2721088 0.0000000), wk = 0.0032258 k( 80) = ( 0.2653061 0.2653061 0.0000000), wk = 0.0032258 k( 81) = ( 0.2585034 0.2585034 0.0000000), wk = 0.0032258 k( 82) = ( 0.2517007 0.2517007 0.0000000), wk = 0.0032258 k( 83) = ( 0.2448980 0.2448980 0.0000000), wk = 0.0032258 k( 84) = ( 0.2380952 0.2380952 0.0000000), wk = 0.0032258 k( 85) = ( 0.2312925 0.2312925 0.0000000), wk = 0.0032258 k( 86) = ( 0.2244898 0.2244898 0.0000000), wk = 0.0032258 k( 87) = ( 0.2176871 0.2176871 0.0000000), wk = 0.0032258 k( 88) = ( 0.2108843 0.2108843 0.0000000), wk = 0.0032258 k( 89) = ( 0.2040816 0.2040816 0.0000000), wk = 0.0032258 k( 90) = ( 0.1972789 0.1972789 0.0000000), wk = 0.0032258 k( 91) = ( 0.1904762 0.1904762 0.0000000), wk = 0.0032258 k( 92) = ( 0.1836735 0.1836735 0.0000000), wk = 0.0032258 k( 93) = ( 0.1768707 0.1768707 0.0000000), wk = 0.0032258 k( 94) = ( 0.1700680 0.1700680 0.0000000), wk = 0.0032258 k( 95) = ( 0.1632653 0.1632653 0.0000000), wk = 0.0032258 k( 96) = ( 0.1564626 0.1564626 0.0000000), wk = 0.0032258 k( 97) = ( 0.1496599 0.1496599 0.0000000), wk = 0.0032258 k( 98) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0032258 k( 99) = ( 0.1360544 0.1360544 0.0000000), wk = 0.0032258 k( 100) = ( 0.1292517 0.1292517 0.0000000), wk = 0.0032258 k( 101) = ( 0.1224490 0.1224490 0.0000000), wk = 0.0032258 k( 102) = ( 0.1156463 0.1156463 0.0000000), wk = 0.0032258 k( 103) = ( 0.1088435 0.1088435 0.0000000), wk = 0.0032258 k( 104) = ( 0.1020408 0.1020408 0.0000000), wk = 0.0032258 k( 105) = ( 0.0952381 0.0952381 0.0000000), wk = 0.0032258 k( 106) = ( 0.0884354 0.0884354 0.0000000), wk = 0.0032258 k( 107) = ( 0.0816327 0.0816327 -0.0000000), wk = 0.0032258 k( 108) = ( 0.0748299 0.0748299 0.0000000), wk = 0.0032258 k( 109) = ( 0.0680272 0.0680272 0.0000000), wk = 0.0032258 k( 110) = ( 0.0612245 0.0612245 0.0000000), wk = 0.0032258 k( 111) = ( 0.0544218 0.0544218 0.0000000), wk = 0.0032258 k( 112) = ( 0.0476191 0.0476191 0.0000000), wk = 0.0032258 k( 113) = ( 0.0408163 0.0408163 -0.0000000), wk = 0.0032258 k( 114) = ( 0.0340136 0.0340136 0.0000000), wk = 0.0032258 k( 115) = ( 0.0272109 0.0272109 -0.0000000), wk = 0.0032258 k( 116) = ( 0.0204082 0.0204082 0.0000000), wk = 0.0032258 k( 117) = ( 0.0136054 0.0136054 -0.0000000), wk = 0.0032258 k( 118) = ( 0.0068027 0.0068027 -0.0000000), wk = 0.0032258 k( 119) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032258 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032258 k( 121) = ( 0.0000000 0.0000000 0.0217391), wk = 0.0032258 k( 122) = ( 0.0000000 0.0000000 0.0434783), wk = 0.0032258 k( 123) = ( 0.0000000 0.0000000 0.0652174), wk = 0.0032258 k( 124) = ( 0.0000000 0.0000000 0.0869565), wk = 0.0032258 k( 125) = ( 0.0000000 0.0000000 0.1086956), wk = 0.0032258 k( 126) = ( 0.0000000 0.0000000 0.1304348), wk = 0.0032258 k( 127) = ( 0.0000000 0.0000000 0.1521739), wk = 0.0032258 k( 128) = ( 0.0000000 0.0000000 0.1739130), wk = 0.0032258 k( 129) = ( 0.0000000 0.0000000 0.1956522), wk = 0.0032258 k( 130) = ( 0.0000000 0.0000000 0.2173913), wk = 0.0032258 k( 131) = ( 0.0000000 0.0000000 0.2391304), wk = 0.0032258 k( 132) = ( 0.0000000 0.0000000 0.2608696), wk = 0.0032258 k( 133) = ( 0.0000000 0.0000000 0.2826087), wk = 0.0032258 k( 134) = ( 0.0000000 0.0000000 0.3043478), wk = 0.0032258 k( 135) = ( 0.0000000 0.0000000 0.3260870), wk = 0.0032258 k( 136) = ( 0.0000000 0.0000000 0.3478261), wk = 0.0032258 k( 137) = ( 0.0000000 0.0000000 0.3695652), wk = 0.0032258 k( 138) = ( 0.0000000 0.0000000 0.3913044), wk = 0.0032258 k( 139) = ( 0.0000000 0.0000000 0.4130435), wk = 0.0032258 k( 140) = ( 0.0000000 0.0000000 0.4347826), wk = 0.0032258 k( 141) = ( 0.0000000 0.0000000 0.4565217), wk = 0.0032258 k( 142) = ( 0.0000000 0.0000000 0.4782609), wk = 0.0032258 k( 143) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032258 k( 144) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032258 k( 145) = ( 0.0119048 0.0000000 0.5000000), wk = 0.0032258 k( 146) = ( 0.0238095 0.0000000 0.5000000), wk = 0.0032258 k( 147) = ( 0.0357143 0.0000000 0.5000000), wk = 0.0032258 k( 148) = ( 0.0476191 0.0000000 0.5000000), wk = 0.0032258 k( 149) = ( 0.0595238 -0.0000000 0.5000000), wk = 0.0032258 k( 150) = ( 0.0714286 0.0000000 0.5000000), wk = 0.0032258 k( 151) = ( 0.0833333 -0.0000000 0.5000000), wk = 0.0032258 k( 152) = ( 0.0952381 0.0000000 0.5000000), wk = 0.0032258 k( 153) = ( 0.1071429 0.0000000 0.5000000), wk = 0.0032258 k( 154) = ( 0.1190476 -0.0000000 0.5000000), wk = 0.0032258 k( 155) = ( 0.1309524 -0.0000000 0.5000000), wk = 0.0032258 k( 156) = ( 0.1428571 0.0000000 0.5000000), wk = 0.0032258 k( 157) = ( 0.1547619 0.0000000 0.5000000), wk = 0.0032258 k( 158) = ( 0.1666667 -0.0000000 0.5000000), wk = 0.0032258 k( 159) = ( 0.1785714 -0.0000000 0.5000000), wk = 0.0032258 k( 160) = ( 0.1904762 -0.0000000 0.5000000), wk = 0.0032258 k( 161) = ( 0.2023810 0.0000000 0.5000000), wk = 0.0032258 k( 162) = ( 0.2142857 0.0000000 0.5000000), wk = 0.0032258 k( 163) = ( 0.2261905 -0.0000000 0.5000000), wk = 0.0032258 k( 164) = ( 0.2380952 -0.0000000 0.5000000), wk = 0.0032258 k( 165) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0032258 k( 166) = ( 0.2619048 -0.0000000 0.5000000), wk = 0.0032258 k( 167) = ( 0.2738095 0.0000000 0.5000000), wk = 0.0032258 k( 168) = ( 0.2857143 0.0000000 0.5000000), wk = 0.0032258 k( 169) = ( 0.2976190 0.0000000 0.5000000), wk = 0.0032258 k( 170) = ( 0.3095238 0.0000000 0.5000000), wk = 0.0032258 k( 171) = ( 0.3214286 -0.0000000 0.5000000), wk = 0.0032258 k( 172) = ( 0.3333333 -0.0000000 0.5000000), wk = 0.0032258 k( 173) = ( 0.3452381 -0.0000000 0.5000000), wk = 0.0032258 k( 174) = ( 0.3571429 -0.0000000 0.5000000), wk = 0.0032258 k( 175) = ( 0.3690476 0.0000000 0.5000000), wk = 0.0032258 k( 176) = ( 0.3809524 -0.0000000 0.5000000), wk = 0.0032258 k( 177) = ( 0.3928571 0.0000000 0.5000000), wk = 0.0032258 k( 178) = ( 0.4047619 0.0000000 0.5000000), wk = 0.0032258 k( 179) = ( 0.4166667 -0.0000000 0.5000000), wk = 0.0032258 k( 180) = ( 0.4285714 -0.0000000 0.5000000), wk = 0.0032258 k( 181) = ( 0.4404762 -0.0000000 0.5000000), wk = 0.0032258 k( 182) = ( 0.4523810 -0.0000000 0.5000000), wk = 0.0032258 k( 183) = ( 0.4642857 -0.0000000 0.5000000), wk = 0.0032258 k( 184) = ( 0.4761905 -0.0000000 0.5000000), wk = 0.0032258 k( 185) = ( 0.4880952 -0.0000000 0.5000000), wk = 0.0032258 k( 186) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0032258 k( 187) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0032258 k( 188) = ( 0.4933333 0.0133333 0.5000000), wk = 0.0032258 k( 189) = ( 0.4866667 0.0266667 0.5000000), wk = 0.0032258 k( 190) = ( 0.4800000 0.0400000 0.5000000), wk = 0.0032258 k( 191) = ( 0.4733333 0.0533333 0.5000000), wk = 0.0032258 k( 192) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0032258 k( 193) = ( 0.4600000 0.0800000 0.5000000), wk = 0.0032258 k( 194) = ( 0.4533333 0.0933333 0.5000000), wk = 0.0032258 k( 195) = ( 0.4466667 0.1066667 0.5000000), wk = 0.0032258 k( 196) = ( 0.4400000 0.1200000 0.5000000), wk = 0.0032258 k( 197) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0032258 k( 198) = ( 0.4266667 0.1466667 0.5000000), wk = 0.0032258 k( 199) = ( 0.4200000 0.1600000 0.5000000), wk = 0.0032258 k( 200) = ( 0.4133333 0.1733333 0.5000000), wk = 0.0032258 k( 201) = ( 0.4066667 0.1866667 0.5000000), wk = 0.0032258 k( 202) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0032258 k( 203) = ( 0.3933333 0.2133333 0.5000000), wk = 0.0032258 k( 204) = ( 0.3866667 0.2266667 0.5000000), wk = 0.0032258 k( 205) = ( 0.3800000 0.2400000 0.5000000), wk = 0.0032258 k( 206) = ( 0.3733333 0.2533333 0.5000000), wk = 0.0032258 k( 207) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0032258 k( 208) = ( 0.3600000 0.2800000 0.5000000), wk = 0.0032258 k( 209) = ( 0.3533333 0.2933333 0.5000000), wk = 0.0032258 k( 210) = ( 0.3466667 0.3066667 0.5000000), wk = 0.0032258 k( 211) = ( 0.3400000 0.3200000 0.5000000), wk = 0.0032258 k( 212) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032258 k( 213) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0032258 k( 214) = ( 0.3265306 0.3265306 0.5000000), wk = 0.0032258 k( 215) = ( 0.3197279 0.3197279 0.5000000), wk = 0.0032258 k( 216) = ( 0.3129252 0.3129252 0.5000000), wk = 0.0032258 k( 217) = ( 0.3061224 0.3061225 0.5000000), wk = 0.0032258 k( 218) = ( 0.2993197 0.2993197 0.5000000), wk = 0.0032258 k( 219) = ( 0.2925170 0.2925170 0.5000000), wk = 0.0032258 k( 220) = ( 0.2857143 0.2857143 0.5000000), wk = 0.0032258 k( 221) = ( 0.2789116 0.2789116 0.5000000), wk = 0.0032258 k( 222) = ( 0.2721088 0.2721088 0.5000000), wk = 0.0032258 k( 223) = ( 0.2653061 0.2653061 0.5000000), wk = 0.0032258 k( 224) = ( 0.2585034 0.2585034 0.5000000), wk = 0.0032258 k( 225) = ( 0.2517007 0.2517007 0.5000000), wk = 0.0032258 k( 226) = ( 0.2448980 0.2448980 0.5000000), wk = 0.0032258 k( 227) = ( 0.2380952 0.2380952 0.5000000), wk = 0.0032258 k( 228) = ( 0.2312925 0.2312925 0.5000000), wk = 0.0032258 k( 229) = ( 0.2244898 0.2244898 0.5000000), wk = 0.0032258 k( 230) = ( 0.2176871 0.2176871 0.5000000), wk = 0.0032258 k( 231) = ( 0.2108843 0.2108843 0.5000000), wk = 0.0032258 k( 232) = ( 0.2040816 0.2040816 0.5000000), wk = 0.0032258 k( 233) = ( 0.1972789 0.1972789 0.5000000), wk = 0.0032258 k( 234) = ( 0.1904762 0.1904762 0.5000000), wk = 0.0032258 k( 235) = ( 0.1836735 0.1836735 0.5000000), wk = 0.0032258 k( 236) = ( 0.1768707 0.1768707 0.5000000), wk = 0.0032258 k( 237) = ( 0.1700680 0.1700680 0.5000000), wk = 0.0032258 k( 238) = ( 0.1632653 0.1632653 0.5000000), wk = 0.0032258 k( 239) = ( 0.1564626 0.1564626 0.5000000), wk = 0.0032258 k( 240) = ( 0.1496599 0.1496599 0.5000000), wk = 0.0032258 k( 241) = ( 0.1428571 0.1428571 0.5000000), wk = 0.0032258 k( 242) = ( 0.1360544 0.1360544 0.5000000), wk = 0.0032258 k( 243) = ( 0.1292517 0.1292517 0.5000000), wk = 0.0032258 k( 244) = ( 0.1224490 0.1224490 0.5000000), wk = 0.0032258 k( 245) = ( 0.1156463 0.1156463 0.5000000), wk = 0.0032258 k( 246) = ( 0.1088435 0.1088435 0.5000000), wk = 0.0032258 k( 247) = ( 0.1020408 0.1020408 0.5000000), wk = 0.0032258 k( 248) = ( 0.0952381 0.0952381 0.5000000), wk = 0.0032258 k( 249) = ( 0.0884354 0.0884354 0.5000000), wk = 0.0032258 k( 250) = ( 0.0816327 0.0816327 0.5000000), wk = 0.0032258 k( 251) = ( 0.0748299 0.0748299 0.5000000), wk = 0.0032258 k( 252) = ( 0.0680272 0.0680272 0.5000000), wk = 0.0032258 k( 253) = ( 0.0612245 0.0612245 0.5000000), wk = 0.0032258 k( 254) = ( 0.0544218 0.0544218 0.5000000), wk = 0.0032258 k( 255) = ( 0.0476191 0.0476191 0.5000000), wk = 0.0032258 k( 256) = ( 0.0408163 0.0408163 0.5000000), wk = 0.0032258 k( 257) = ( 0.0340136 0.0340136 0.5000000), wk = 0.0032258 k( 258) = ( 0.0272109 0.0272109 0.5000000), wk = 0.0032258 k( 259) = ( 0.0204082 0.0204082 0.5000000), wk = 0.0032258 k( 260) = ( 0.0136054 0.0136054 0.5000000), wk = 0.0032258 k( 261) = ( 0.0068027 0.0068027 0.5000000), wk = 0.0032258 k( 262) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032258 k( 263) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0032258 k( 264) = ( 0.5000000 -0.0000000 0.4782609), wk = 0.0032258 k( 265) = ( 0.5000000 -0.0000000 0.4565217), wk = 0.0032258 k( 266) = ( 0.5000000 -0.0000000 0.4347826), wk = 0.0032258 k( 267) = ( 0.5000000 -0.0000000 0.4130435), wk = 0.0032258 k( 268) = ( 0.5000000 -0.0000000 0.3913044), 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: 40315 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 210, 26) NL pseudopotentials 0.08 Mb ( 105, 48) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 841) G-vector shells 0.00 Mb ( 413) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 210, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) The potential is recalculated from file : ./BiTeI.save/charge-density.dat Starting wfc are 24 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 37.3 secs Computing kpt #: 2 total cpu time spent up to now is 38.0 secs Computing kpt #: 3 total cpu time spent up to now is 38.7 secs Computing kpt #: 4 total cpu time spent up to now is 39.3 secs Computing kpt #: 5 total cpu time spent up to now is 40.0 secs Computing kpt #: 6 total cpu time spent up to now is 40.8 secs Computing kpt #: 7 total cpu time spent up to now is 41.8 secs Computing kpt #: 8 total cpu time spent up to now is 42.7 secs Computing kpt #: 9 total cpu time spent up to now is 43.5 secs Computing kpt #: 10 total cpu time spent up to now is 44.1 secs Computing kpt #: 11 total cpu time spent up to now is 44.8 secs Computing kpt #: 12 total cpu time spent up to now is 45.4 secs Computing kpt #: 13 total cpu time spent up to now is 46.2 secs Computing kpt #: 14 total cpu time spent up to now is 46.8 secs Computing kpt #: 15 total cpu time spent up to now is 47.5 secs Computing kpt #: 16 total cpu time spent up to now is 48.1 secs Computing kpt #: 17 total cpu time spent up to now is 48.7 secs Computing kpt #: 18 total cpu time spent up to now is 49.2 secs Computing kpt #: 19 total cpu time spent up to now is 49.8 secs Computing kpt #: 20 total cpu time spent up to now is 50.3 secs Computing kpt #: 21 total cpu time spent up to now is 50.8 secs Computing kpt #: 22 total cpu time spent up to now is 51.5 secs Computing kpt #: 23 total cpu time spent up to now is 52.5 secs Computing kpt #: 24 total cpu time spent up to now is 53.0 secs Computing kpt #: 25 total cpu time spent up to now is 53.5 secs Computing kpt #: 26 total cpu time spent up to now is 54.0 secs Computing kpt #: 27 total cpu time spent up to now is 54.4 secs Computing kpt #: 28 total cpu time spent up to now is 54.9 secs Computing kpt #: 29 total cpu time spent up to now is 55.3 secs Computing kpt #: 30 total cpu time spent up to now is 55.8 secs Computing kpt #: 31 total cpu time spent up to now is 56.3 secs Computing kpt #: 32 total cpu time spent up to now is 56.7 secs Computing kpt #: 33 total cpu time spent up to now is 57.2 secs Computing kpt #: 34 total cpu time spent up to now is 57.6 secs Computing kpt #: 35 total cpu time spent up to now is 58.4 secs Computing kpt #: 36 total cpu time spent up to now is 58.8 secs Computing kpt #: 37 total cpu time spent up to now is 59.2 secs Computing kpt #: 38 total cpu time spent up to now is 60.0 secs Computing kpt #: 39 total cpu time spent up to now is 60.5 secs Computing kpt #: 40 total cpu time spent up to now is 60.9 secs Computing kpt #: 41 total cpu time spent up to now is 61.3 secs Computing kpt #: 42 total cpu time spent up to now is 61.7 secs Computing kpt #: 43 total cpu time spent up to now is 62.3 secs Computing kpt #: 44 total cpu time spent up to now is 62.9 secs Computing kpt #: 45 total cpu time spent up to now is 63.3 secs Computing kpt #: 46 total cpu time spent up to now is 63.8 secs Computing kpt #: 47 total cpu time spent up to now is 65.4 secs Computing kpt #: 48 total cpu time spent up to now is 66.2 secs Computing kpt #: 49 total cpu time spent up to now is 67.2 secs Computing kpt #: 50 total cpu time spent up to now is 67.6 secs Computing kpt #: 51 total cpu time spent up to now is 68.2 secs Computing kpt #: 52 total cpu time spent up to now is 69.2 secs Computing kpt #: 53 total cpu time spent up to now is 69.8 secs Computing kpt #: 54 total cpu time spent up to now is 70.6 secs Computing kpt #: 55 total cpu time spent up to now is 71.2 secs Computing kpt #: 56 total cpu time spent up to now is 72.1 secs Computing kpt #: 57 total cpu time spent up to now is 73.0 secs Computing kpt #: 58 total cpu time spent up to now is 73.5 secs Computing kpt #: 59 total cpu time spent up to now is 74.0 secs Computing kpt #: 60 total cpu time spent up to now is 74.5 secs Computing kpt #: 61 total cpu time spent up to now is 75.1 secs Computing kpt #: 62 total cpu time spent up to now is 75.6 secs Computing kpt #: 63 total cpu time spent up to now is 76.1 secs Computing kpt #: 64 total cpu time spent up to now is 76.7 secs Computing kpt #: 65 total cpu time spent up to now is 77.3 secs Computing kpt #: 66 total cpu time spent up to now is 77.9 secs Computing kpt #: 67 total cpu time spent up to now is 78.6 secs Computing kpt #: 68 total cpu time spent up to now is 79.3 secs Computing kpt #: 69 total cpu time spent up to now is 79.9 secs Computing kpt #: 70 total cpu time spent up to now is 80.6 secs Computing kpt #: 71 total cpu time spent up to now is 81.2 secs Computing kpt #: 72 total cpu time spent up to now is 82.1 secs Computing kpt #: 73 total cpu time spent up to now is 82.9 secs Computing kpt #: 74 total cpu time spent up to now is 83.8 secs Computing kpt #: 75 total cpu time spent up to now is 84.4 secs Computing kpt #: 76 total cpu time spent up to now is 85.2 secs Computing kpt #: 77 total cpu time spent up to now is 85.8 secs Computing kpt #: 78 total cpu time spent up to now is 86.5 secs Computing kpt #: 79 total cpu time spent up to now is 87.2 secs Computing kpt #: 80 total cpu time spent up to now is 87.9 secs Computing kpt #: 81 total cpu time spent up to now is 88.6 secs Computing kpt #: 82 total cpu time spent up to now is 89.4 secs Computing kpt #: 83 total cpu time spent up to now is 90.1 secs Computing kpt #: 84 total cpu time spent up to now is 90.9 secs Computing kpt #: 85 total cpu time spent up to now is 91.6 secs Computing kpt #: 86 total cpu time spent up to now is 92.4 secs Computing kpt #: 87 total cpu time spent up to now is 93.2 secs Computing kpt #: 88 total cpu time spent up to now is 93.9 secs Computing kpt #: 89 total cpu time spent up to now is 94.6 secs Computing kpt #: 90 total cpu time spent up to now is 95.2 secs Computing kpt #: 91 total cpu time spent up to now is 95.9 secs Computing kpt #: 92 total cpu time spent up to now is 96.5 secs Computing kpt #: 93 total cpu time spent up to now is 97.3 secs Computing kpt #: 94 total cpu time spent up to now is 98.2 secs Computing kpt #: 95 total cpu time spent up to now is 98.9 secs Computing kpt #: 96 total cpu time spent up to now is 99.5 secs Computing kpt #: 97 total cpu time spent up to now is 100.1 secs Computing kpt #: 98 total cpu time spent up to now is 100.7 secs Computing kpt #: 99 total cpu time spent up to now is 101.3 secs Computing kpt #: 100 total cpu time spent up to now is 102.0 secs Computing kpt #: 101 total cpu time spent up to now is 102.6 secs Computing kpt #: 102 total cpu time spent up to now is 103.1 secs Computing kpt #: 103 total cpu time spent up to now is 103.7 secs Computing kpt #: 104 total cpu time spent up to now is 104.4 secs Computing kpt #: 105 total cpu time spent up to now is 105.0 secs Computing kpt #: 106 total cpu time spent up to now is 105.7 secs Computing kpt #: 107 total cpu time spent up to now is 106.5 secs Computing kpt #: 108 total cpu time spent up to now is 107.1 secs Computing kpt #: 109 total cpu time spent up to now is 107.8 secs Computing kpt #: 110 total cpu time spent up to now is 108.5 secs Computing kpt #: 111 total cpu time spent up to now is 109.3 secs Computing kpt #: 112 total cpu time spent up to now is 110.2 secs Computing kpt #: 113 total cpu time spent up to now is 111.0 secs Computing kpt #: 114 total cpu time spent up to now is 111.8 secs Computing kpt #: 115 total cpu time spent up to now is 112.6 secs Computing kpt #: 116 total cpu time spent up to now is 113.2 secs Computing kpt #: 117 total cpu time spent up to now is 113.9 secs Computing kpt #: 118 total cpu time spent up to now is 114.5 secs Computing kpt #: 119 total cpu time spent up to now is 115.1 secs Computing kpt #: 120 total cpu time spent up to now is 115.7 secs Computing kpt #: 121 total cpu time spent up to now is 116.4 secs Computing kpt #: 122 total cpu time spent up to now is 117.0 secs Computing kpt #: 123 total cpu time spent up to now is 117.7 secs Computing kpt #: 124 total cpu time spent up to now is 118.3 secs Computing kpt #: 125 total cpu time spent up to now is 119.0 secs Computing kpt #: 126 total cpu time spent up to now is 119.7 secs Computing kpt #: 127 total cpu time spent up to now is 120.4 secs Computing kpt #: 128 total cpu time spent up to now is 121.0 secs Computing kpt #: 129 total cpu time spent up to now is 121.6 secs Computing kpt #: 130 total cpu time spent up to now is 122.3 secs Computing kpt #: 131 total cpu time spent up to now is 123.0 secs Computing kpt #: 132 total cpu time spent up to now is 123.6 secs Computing kpt #: 133 total cpu time spent up to now is 124.1 secs Computing kpt #: 134 total cpu time spent up to now is 124.7 secs Computing kpt #: 135 total cpu time spent up to now is 125.6 secs Computing kpt #: 136 total cpu time spent up to now is 126.1 secs Computing kpt #: 137 total cpu time spent up to now is 126.6 secs Computing kpt #: 138 total cpu time spent up to now is 127.2 secs Computing kpt #: 139 total cpu time spent up to now is 127.8 secs Computing kpt #: 140 total cpu time spent up to now is 128.4 secs Computing kpt #: 141 total cpu time spent up to now is 129.2 secs Computing kpt #: 142 total cpu time spent up to now is 129.7 secs Computing kpt #: 143 total cpu time spent up to now is 130.3 secs Computing kpt #: 144 total cpu time spent up to now is 130.8 secs Computing kpt #: 145 total cpu time spent up to now is 131.3 secs Computing kpt #: 146 total cpu time spent up to now is 131.9 secs Computing kpt #: 147 total cpu time spent up to now is 132.4 secs Computing kpt #: 148 total cpu time spent up to now is 132.9 secs Computing kpt #: 149 total cpu time spent up to now is 133.5 secs Computing kpt #: 150 total cpu time spent up to now is 134.1 secs Computing kpt #: 151 total cpu time spent up to now is 134.7 secs Computing kpt #: 152 total cpu time spent up to now is 135.3 secs Computing kpt #: 153 total cpu time spent up to now is 136.0 secs Computing kpt #: 154 total cpu time spent up to now is 136.7 secs Computing kpt #: 155 total cpu time spent up to now is 137.4 secs Computing kpt #: 156 total cpu time spent up to now is 138.1 secs Computing kpt #: 157 total cpu time spent up to now is 138.7 secs Computing kpt #: 158 total cpu time spent up to now is 139.4 secs Computing kpt #: 159 total cpu time spent up to now is 140.0 secs Computing kpt #: 160 total cpu time spent up to now is 140.7 secs Computing kpt #: 161 total cpu time spent up to now is 141.3 secs Computing kpt #: 162 total cpu time spent up to now is 141.9 secs Computing kpt #: 163 total cpu time spent up to now is 142.5 secs Computing kpt #: 164 total cpu time spent up to now is 143.1 secs Computing kpt #: 165 total cpu time spent up to now is 143.6 secs Computing kpt #: 166 total cpu time spent up to now is 144.1 secs Computing kpt #: 167 total cpu time spent up to now is 144.7 secs Computing kpt #: 168 total cpu time spent up to now is 145.2 secs Computing kpt #: 169 total cpu time spent up to now is 145.7 secs Computing kpt #: 170 total cpu time spent up to now is 146.2 secs Computing kpt #: 171 total cpu time spent up to now is 146.7 secs Computing kpt #: 172 total cpu time spent up to now is 147.3 secs Computing kpt #: 173 total cpu time spent up to now is 147.8 secs Computing kpt #: 174 total cpu time spent up to now is 148.3 secs Computing kpt #: 175 total cpu time spent up to now is 148.8 secs Computing kpt #: 176 total cpu time spent up to now is 149.3 secs Computing kpt #: 177 total cpu time spent up to now is 149.8 secs Computing kpt #: 178 total cpu time spent up to now is 150.3 secs Computing kpt #: 179 total cpu time spent up to now is 150.8 secs Computing kpt #: 180 total cpu time spent up to now is 151.3 secs Computing kpt #: 181 total cpu time spent up to now is 151.8 secs Computing kpt #: 182 total cpu time spent up to now is 152.4 secs Computing kpt #: 183 total cpu time spent up to now is 153.1 secs Computing kpt #: 184 total cpu time spent up to now is 153.8 secs Computing kpt #: 185 total cpu time spent up to now is 155.0 secs Computing kpt #: 186 total cpu time spent up to now is 155.5 secs Computing kpt #: 187 total cpu time spent up to now is 156.2 secs Computing kpt #: 188 total cpu time spent up to now is 156.7 secs Computing kpt #: 189 total cpu time spent up to now is 157.3 secs Computing kpt #: 190 total cpu time spent up to now is 157.9 secs Computing kpt #: 191 total cpu time spent up to now is 158.4 secs Computing kpt #: 192 total cpu time spent up to now is 158.9 secs Computing kpt #: 193 total cpu time spent up to now is 159.4 secs Computing kpt #: 194 total cpu time spent up to now is 160.0 secs Computing kpt #: 195 total cpu time spent up to now is 160.5 secs Computing kpt #: 196 total cpu time spent up to now is 161.0 secs Computing kpt #: 197 total cpu time spent up to now is 161.5 secs Computing kpt #: 198 total cpu time spent up to now is 162.1 secs Computing kpt #: 199 total cpu time spent up to now is 162.6 secs Computing kpt #: 200 total cpu time spent up to now is 163.2 secs Computing kpt #: 201 total cpu time spent up to now is 163.9 secs Computing kpt #: 202 total cpu time spent up to now is 164.6 secs Computing kpt #: 203 total cpu time spent up to now is 165.4 secs Computing kpt #: 204 total cpu time spent up to now is 166.1 secs Computing kpt #: 205 total cpu time spent up to now is 167.0 secs Computing kpt #: 206 total cpu time spent up to now is 167.7 secs Computing kpt #: 207 total cpu time spent up to now is 168.4 secs Computing kpt #: 208 total cpu time spent up to now is 169.1 secs Computing kpt #: 209 total cpu time spent up to now is 169.8 secs Computing kpt #: 210 total cpu time spent up to now is 170.7 secs Computing kpt #: 211 total cpu time spent up to now is 171.5 secs Computing kpt #: 212 total cpu time spent up to now is 172.2 secs Computing kpt #: 213 total cpu time spent up to now is 173.0 secs Computing kpt #: 214 total cpu time spent up to now is 173.7 secs Computing kpt #: 215 total cpu time spent up to now is 174.4 secs Computing kpt #: 216 total cpu time spent up to now is 175.1 secs Computing kpt #: 217 total cpu time spent up to now is 175.9 secs Computing kpt #: 218 total cpu time spent up to now is 176.6 secs Computing kpt #: 219 total cpu time spent up to now is 177.3 secs Computing kpt #: 220 total cpu time spent up to now is 178.1 secs Computing kpt #: 221 total cpu time spent up to now is 178.9 secs Computing kpt #: 222 total cpu time spent up to now is 179.6 secs Computing kpt #: 223 total cpu time spent up to now is 180.2 secs Computing kpt #: 224 total cpu time spent up to now is 180.7 secs Computing kpt #: 225 total cpu time spent up to now is 181.4 secs Computing kpt #: 226 total cpu time spent up to now is 182.0 secs Computing kpt #: 227 total cpu time spent up to now is 182.7 secs Computing kpt #: 228 total cpu time spent up to now is 183.3 secs Computing kpt #: 229 total cpu time spent up to now is 183.9 secs Computing kpt #: 230 total cpu time spent up to now is 184.4 secs Computing kpt #: 231 total cpu time spent up to now is 185.0 secs Computing kpt #: 232 total cpu time spent up to now is 185.7 secs Computing kpt #: 233 total cpu time spent up to now is 186.3 secs Computing kpt #: 234 total cpu time spent up to now is 187.0 secs Computing kpt #: 235 total cpu time spent up to now is 187.6 secs Computing kpt #: 236 total cpu time spent up to now is 188.3 secs Computing kpt #: 237 total cpu time spent up to now is 189.0 secs Computing kpt #: 238 total cpu time spent up to now is 189.6 secs Computing kpt #: 239 total cpu time spent up to now is 190.2 secs Computing kpt #: 240 total cpu time spent up to now is 190.8 secs Computing kpt #: 241 total cpu time spent up to now is 191.5 secs Computing kpt #: 242 total cpu time spent up to now is 192.1 secs Computing kpt #: 243 total cpu time spent up to now is 192.7 secs Computing kpt #: 244 total cpu time spent up to now is 193.4 secs Computing kpt #: 245 total cpu time spent up to now is 194.1 secs Computing kpt #: 246 total cpu time spent up to now is 194.7 secs Computing kpt #: 247 total cpu time spent up to now is 195.4 secs Computing kpt #: 248 total cpu time spent up to now is 196.1 secs Computing kpt #: 249 total cpu time spent up to now is 196.8 secs Computing kpt #: 250 total cpu time spent up to now is 197.6 secs Computing kpt #: 251 total cpu time spent up to now is 198.3 secs Computing kpt #: 252 total cpu time spent up to now is 198.9 secs Computing kpt #: 253 total cpu time spent up to now is 199.5 secs Computing kpt #: 254 total cpu time spent up to now is 200.1 secs Computing kpt #: 255 total cpu time spent up to now is 200.7 secs Computing kpt #: 256 total cpu time spent up to now is 201.3 secs Computing kpt #: 257 total cpu time spent up to now is 201.9 secs Computing kpt #: 258 total cpu time spent up to now is 202.5 secs Computing kpt #: 259 total cpu time spent up to now is 203.0 secs Computing kpt #: 260 total cpu time spent up to now is 203.5 secs Computing kpt #: 261 total cpu time spent up to now is 204.0 secs Computing kpt #: 262 total cpu time spent up to now is 204.5 secs Computing kpt #: 263 total cpu time spent up to now is 205.0 secs Computing kpt #: 264 total cpu time spent up to now is 205.5 secs Computing kpt #: 265 total cpu time spent up to now is 206.1 secs Computing kpt #: 266 total cpu time spent up to now is 206.6 secs Computing kpt #: 267 total cpu time spent up to now is 207.2 secs Computing kpt #: 268 total cpu time spent up to now is 207.8 secs Computing kpt #: 269 total cpu time spent up to now is 208.3 secs Computing kpt #: 270 total cpu time spent up to now is 208.8 secs Computing kpt #: 271 total cpu time spent up to now is 209.3 secs Computing kpt #: 272 total cpu time spent up to now is 209.7 secs Computing kpt #: 273 total cpu time spent up to now is 210.1 secs Computing kpt #: 274 total cpu time spent up to now is 210.6 secs Computing kpt #: 275 total cpu time spent up to now is 211.1 secs Computing kpt #: 276 total cpu time spent up to now is 211.5 secs Computing kpt #: 277 total cpu time spent up to now is 211.9 secs Computing kpt #: 278 total cpu time spent up to now is 212.8 secs Computing kpt #: 279 total cpu time spent up to now is 213.2 secs Computing kpt #: 280 total cpu time spent up to now is 213.7 secs Computing kpt #: 281 total cpu time spent up to now is 214.1 secs Computing kpt #: 282 total cpu time spent up to now is 214.5 secs Computing kpt #: 283 total cpu time spent up to now is 214.9 secs Computing kpt #: 284 total cpu time spent up to now is 215.3 secs Computing kpt #: 285 total cpu time spent up to now is 215.7 secs Computing kpt #: 286 total cpu time spent up to now is 216.1 secs Computing kpt #: 287 total cpu time spent up to now is 216.7 secs Computing kpt #: 288 total cpu time spent up to now is 217.3 secs Computing kpt #: 289 total cpu time spent up to now is 218.0 secs Computing kpt #: 290 total cpu time spent up to now is 218.8 secs Computing kpt #: 291 total cpu time spent up to now is 219.4 secs Computing kpt #: 292 total cpu time spent up to now is 220.0 secs Computing kpt #: 293 total cpu time spent up to now is 220.6 secs Computing kpt #: 294 total cpu time spent up to now is 221.2 secs Computing kpt #: 295 total cpu time spent up to now is 221.8 secs Computing kpt #: 296 total cpu time spent up to now is 222.4 secs Computing kpt #: 297 total cpu time spent up to now is 223.0 secs Computing kpt #: 298 total cpu time spent up to now is 223.6 secs Computing kpt #: 299 total cpu time spent up to now is 224.2 secs Computing kpt #: 300 total cpu time spent up to now is 224.8 secs Computing kpt #: 301 total cpu time spent up to now is 225.6 secs Computing kpt #: 302 total cpu time spent up to now is 226.2 secs Computing kpt #: 303 total cpu time spent up to now is 226.8 secs Computing kpt #: 304 total cpu time spent up to now is 227.4 secs Computing kpt #: 305 total cpu time spent up to now is 228.0 secs Computing kpt #: 306 total cpu time spent up to now is 228.7 secs Computing kpt #: 307 total cpu time spent up to now is 229.4 secs Computing kpt #: 308 total cpu time spent up to now is 230.1 secs Computing kpt #: 309 total cpu time spent up to now is 230.9 secs Computing kpt #: 310 total cpu time spent up to now is 231.6 secs ethr = 5.56E-11, avg # of iterations = 29.8 total cpu time spent up to now is 231.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5107 PWs) bands (ev): -9.1019 -9.1019 -6.4050 -6.4050 -4.2092 -4.2092 1.6289 1.6289 2.5738 2.5738 2.8012 2.8012 3.1788 3.1788 4.1827 4.1827 4.6357 4.6357 5.3111 5.3111 6.8831 6.8831 7.2540 7.2540 10.4466 10.4466 k = 0.0119 0.0069-0.0000 ( 5113 PWs) bands (ev): -9.1012 -9.1007 -6.4046 -6.4043 -4.2105 -4.2088 1.6045 1.6456 2.5003 2.6185 2.8054 2.8114 3.1329 3.2302 4.1830 4.1852 4.6323 4.6326 5.3007 5.3274 6.8800 6.8904 7.2508 7.2508 10.4471 10.4612 k = 0.0238 0.0137-0.0000 ( 5109 PWs) bands (ev): -9.0987 -9.0976 -6.4031 -6.4025 -4.2126 -4.2092 1.5728 1.6540 2.4154 2.6195 2.8104 2.8437 3.0997 3.2832 4.1856 4.1909 4.6220 4.6241 5.2972 5.3481 6.8809 6.9014 7.2414 7.2418 10.4618 10.4907 k = 0.0357 0.0206-0.0000 ( 5105 PWs) bands (ev): -9.0943 -9.0926 -6.4006 -6.3997 -4.2156 -4.2106 1.5346 1.6536 2.3270 2.5886 2.8108 2.8714 3.0946 3.3354 4.1899 4.2003 4.6049 4.6114 5.3008 5.3713 6.8858 6.9156 7.2268 7.2280 10.4885 10.5339 k = 0.0476 0.0275-0.0000 ( 5109 PWs) bands (ev): -9.0881 -9.0858 -6.3971 -6.3959 -4.2195 -4.2128 1.4902 1.6436 2.2393 2.5409 2.8046 2.8675 3.1293 3.3849 4.1954 4.2134 4.5817 4.5959 5.3113 5.3951 6.8940 6.9318 7.2090 7.2116 10.5228 10.5883 k = 0.0595 0.0344-0.0000 ( 5099 PWs) bands (ev): -9.0799 -9.0772 -6.3925 -6.3910 -4.2243 -4.2160 1.4404 1.6232 2.1548 2.4834 2.7916 2.8388 3.1900 3.4301 4.2015 4.2299 4.5536 4.5787 5.3279 5.4180 6.9043 6.9480 7.1907 7.1949 10.5565 10.6489 k = 0.0714 0.0412-0.0000 ( 5093 PWs) bands (ev): -9.0700 -9.0667 -6.3870 -6.3851 -4.2301 -4.2201 1.3858 1.5918 2.0756 2.4198 2.7718 2.7991 3.2589 3.4700 4.2076 4.2490 4.5221 4.5609 5.3498 5.4387 6.9154 6.9610 7.1761 7.1810 10.5732 10.7026 k = 0.0833 0.0481-0.0000 ( 5085 PWs) bands (ev): -9.0583 -9.0544 -6.3804 -6.3783 -4.2368 -4.2253 1.3271 1.5491 2.0031 2.3520 2.7456 2.7545 3.3279 3.5042 4.2132 4.2688 4.4887 4.5431 5.3764 5.4564 6.9252 6.9668 7.1703 7.1731 10.5524 10.6929 k = 0.0952 0.0550-0.0000 ( 5085 PWs) bands (ev): -9.0448 -9.0404 -6.3729 -6.3705 -4.2446 -4.2315 1.2652 1.4954 1.9376 2.2814 2.7071 2.7136 3.3930 3.5324 4.2173 4.2859 4.4563 4.5262 5.4072 5.4707 6.9321 6.9628 7.1739 7.1768 10.4944 10.6075 k = 0.1071 0.0619-0.0000 ( 5081 PWs) bands (ev): -9.0295 -9.0246 -6.3645 -6.3618 -4.2536 -4.2389 1.2007 1.4325 1.8786 2.2090 2.6581 2.6763 3.4521 3.5549 4.2188 4.2940 4.4301 4.5107 5.4419 5.4820 6.9356 6.9502 7.1844 7.1949 10.4169 10.5093 k = 0.1190 0.0687-0.0000 ( 5081 PWs) bands (ev): -9.0125 -9.0071 -6.3553 -6.3523 -4.2636 -4.2475 1.1344 1.3624 1.8246 2.1354 2.6078 2.6345 3.5040 3.5720 4.2165 4.2841 4.4181 4.4971 5.4801 5.4909 6.9332 6.9370 7.2038 7.2210 10.3320 10.4098 k = 0.1310 0.0756-0.0000 ( 5079 PWs) bands (ev): -8.9939 -8.9880 -6.3453 -6.3421 -4.2749 -4.2573 1.0672 1.2877 1.7738 2.0610 2.5567 2.5888 3.5480 3.5840 4.2088 4.2546 4.4204 4.4858 5.4986 5.5215 6.9155 6.9382 7.2297 7.2516 10.2445 10.3110 k = 0.1429 0.0825-0.0000 ( 5073 PWs) bands (ev): -8.9736 -8.9672 -6.3345 -6.3310 -4.2875 -4.2684 0.9996 1.2105 1.7250 1.9862 2.5051 2.5400 3.5838 3.5914 4.1946 4.2131 4.4289 4.4768 5.5064 5.5656 6.8997 6.9411 7.2598 7.2845 10.1563 10.2135 k = 0.1548 0.0894-0.0000 ( 5065 PWs) bands (ev): -8.9518 -8.9449 -6.3231 -6.3194 -4.3013 -4.2809 0.9323 1.1326 1.6770 1.9113 2.4533 2.4887 3.5942 3.6115 4.1651 4.1730 4.4378 4.4697 5.5156 5.6118 6.8875 6.9468 7.2922 7.3178 10.0683 10.1174 k = 0.1667 0.0962-0.0000 ( 5065 PWs) bands (ev): -8.9285 -8.9211 -6.3110 -6.3071 -4.3165 -4.2949 0.8660 1.0552 1.6292 1.8366 2.4016 2.4357 3.5923 3.6311 4.1135 4.1441 4.4445 4.4638 5.5273 5.6590 6.8800 6.9559 7.3254 7.3507 9.9807 10.0227 k = 0.1786 0.1031-0.0000 ( 5057 PWs) bands (ev): -8.9037 -8.8959 -6.2984 -6.2943 -4.3331 -4.3103 0.8013 0.9794 1.5812 1.7621 2.3502 2.3814 3.5853 3.6427 4.0602 4.1085 4.4481 4.4582 5.5420 5.7060 6.8778 6.9685 7.3586 7.3825 9.8937 9.9295 k = 0.1905 0.1100-0.0000 ( 5057 PWs) bands (ev): -8.8776 -8.8694 -6.2854 -6.2811 -4.3511 -4.3272 0.7386 0.9060 1.5329 1.6882 2.2994 2.3266 3.5723 3.6462 4.0069 4.0675 4.4487 4.4523 5.5597 5.7516 6.8813 6.9844 7.3911 7.4129 9.8076 9.8379 k = 0.2024 0.1168-0.0000 ( 5053 PWs) bands (ev): -8.8501 -8.8416 -6.2720 -6.2675 -4.3704 -4.3455 0.6784 0.8354 1.4842 1.6151 2.2494 2.2717 3.5521 3.6410 3.9556 4.0232 4.4456 4.4465 5.5802 5.7945 6.8904 7.0030 7.4229 7.4420 9.7226 9.7482 k = 0.2143 0.1237-0.0000 ( 5057 PWs) bands (ev): -8.8215 -8.8126 -6.2584 -6.2537 -4.3912 -4.3654 0.6212 0.7682 1.4352 1.5429 2.2003 2.2172 3.5232 3.6259 3.9085 3.9782 4.4381 4.4418 5.6026 5.8335 6.9050 7.0237 7.4543 7.4701 9.6389 9.6605 k = 0.2262 0.1306-0.0000 ( 5045 PWs) bands (ev): -8.7918 -8.7825 -6.2445 -6.2398 -4.4133 -4.3868 0.5671 0.7046 1.3860 1.4719 2.1524 2.1634 3.4844 3.5994 3.8674 3.9357 4.4297 4.4352 5.6261 5.8676 6.9244 7.0454 7.4858 7.4977 9.5569 9.5750 k = 0.2381 0.1375-0.0000 ( 5051 PWs) bands (ev): -8.7611 -8.7515 -6.2306 -6.2258 -4.4366 -4.4095 0.5166 0.6448 1.3369 1.4022 2.1059 2.1107 3.4354 3.5603 3.8334 3.8983 4.4207 4.4271 5.6496 5.8964 6.9476 7.0673 7.5182 7.5258 9.4768 9.4920 k = 0.2500 0.1443-0.0000 ( 5047 PWs) bands (ev): -8.7295 -8.7197 -6.2168 -6.2118 -4.4611 -4.4336 0.4698 0.5891 1.2880 1.3341 2.0595 2.0609 3.3771 3.5085 3.8061 3.8675 4.4110 4.4177 5.6724 5.9195 6.9733 7.0883 7.5524 7.5554 9.3990 9.4116 k = 0.2619 0.1512-0.0000 ( 5051 PWs) bands (ev): -8.6972 -8.6872 -6.2031 -6.1981 -4.4867 -4.4589 0.4269 0.5376 1.2397 1.2678 2.0099 2.0174 3.3113 3.4460 3.7845 3.8429 4.4010 4.4076 5.6936 5.9369 6.9998 7.1073 7.5874 7.5893 9.3236 9.3341 k = 0.2738 0.1581-0.0000 ( 5045 PWs) bands (ev): -8.6643 -8.6541 -6.1897 -6.1846 -4.5132 -4.4852 0.3881 0.4901 1.1921 1.2035 1.9622 1.9757 3.2400 3.3751 3.7672 3.8231 4.3908 4.3968 5.7130 5.9490 7.0256 7.1237 7.6229 7.6296 9.2510 9.2597 k = 0.2857 0.1650-0.0000 ( 5041 PWs) bands (ev): -8.6310 -8.6206 -6.1767 -6.1715 -4.5404 -4.5125 0.3532 0.4468 1.1415 1.1456 1.9166 1.9358 3.1649 3.2984 3.7532 3.8067 4.3804 4.3858 5.7300 5.9564 7.0493 7.1369 7.6625 7.6735 9.1813 9.1885 k = 0.2976 0.1718-0.0000 ( 5041 PWs) bands (ev): -8.5974 -8.5869 -6.1641 -6.1589 -4.5681 -4.5405 0.3223 0.4076 1.0819 1.1004 1.8733 1.8979 3.0877 3.2179 3.7414 3.7926 4.3701 4.3747 5.7447 5.9595 7.0698 7.1468 7.7067 7.7211 9.1147 9.1207 k = 0.3095 0.1787-0.0000 ( 5040 PWs) bands (ev): -8.5637 -8.5532 -6.1522 -6.1470 -4.5961 -4.5689 0.2954 0.3722 1.0252 1.0567 1.8324 1.8619 3.0094 3.1354 3.7313 3.7802 4.3598 4.3636 5.7569 5.9590 7.0867 7.1534 7.7551 7.7720 9.0515 9.0563 k = 0.3214 0.1856-0.0000 ( 5034 PWs) bands (ev): -8.5301 -8.5197 -6.1409 -6.1357 -4.6242 -4.5976 0.2722 0.3406 0.9714 1.0148 1.7941 1.8280 2.9313 3.0521 3.7225 3.7688 4.3498 4.3528 5.7669 5.9554 7.0997 7.1572 7.8072 7.8254 8.9916 8.9956 k = 0.3333 0.1925-0.0000 ( 5050 PWs) bands (ev): -8.4968 -8.4866 -6.1305 -6.1253 -4.6521 -4.6262 0.2526 0.3126 0.9208 0.9749 1.7584 1.7963 2.8540 2.9690 3.7146 3.7583 4.3401 4.3423 5.7747 5.9495 7.1093 7.1586 7.8622 7.8807 8.9353 8.9385 k = 0.3452 0.1993-0.0000 ( 5050 PWs) bands (ev): -8.4641 -8.4541 -6.1209 -6.1158 -4.6794 -4.6546 0.2362 0.2879 0.8738 0.9372 1.7254 1.7667 2.7783 2.8871 3.7076 3.7485 4.3307 4.3321 5.7808 5.9415 7.1157 7.1579 7.9189 7.9369 8.8827 8.8852 k = 0.3571 0.2062-0.0000 ( 5054 PWs) bands (ev): -8.4322 -8.4224 -6.1122 -6.1073 -4.7060 -4.6823 0.2229 0.2662 0.8305 0.9019 1.6954 1.7392 2.7050 2.8069 3.7013 3.7393 4.3218 4.3225 5.7853 5.9322 7.1197 7.1558 7.9763 7.9932 8.8338 8.8357 k = 0.3690 0.2131-0.0000 ( 5042 PWs) bands (ev): -8.4014 -8.3919 -6.1045 -6.0998 -4.7315 -4.7091 0.2121 0.2474 0.7913 0.8690 1.6682 1.7140 2.6347 2.7294 3.6956 3.7306 4.3134 4.3135 5.7885 5.9218 7.1217 7.1525 8.0333 8.0487 8.7886 8.7901 k = 0.3810 0.2199-0.0000 ( 5040 PWs) bands (ev): -8.3718 -8.3628 -6.0978 -6.0932 -4.7556 -4.7347 0.2035 0.2312 0.7565 0.8386 1.6441 1.6910 2.5680 2.6550 3.6905 3.7225 4.3052 4.3054 5.7908 5.9107 7.1221 7.1484 8.0889 8.1026 8.7474 8.7485 k = 0.3929 0.2268-0.0000 ( 5030 PWs) bands (ev): -8.3439 -8.3354 -6.0921 -6.0877 -4.7781 -4.7588 0.1967 0.2173 0.7261 0.8107 1.6232 1.6702 2.5054 2.5845 3.6861 3.7149 4.2975 4.2981 5.7925 5.8993 7.1216 7.1439 8.1422 8.1540 8.7100 8.7107 k = 0.4048 0.2337-0.0000 ( 5026 PWs) bands (ev): -8.3178 -8.3100 -6.0873 -6.0832 -4.7987 -4.7813 0.1913 0.2055 0.7005 0.7853 1.6053 1.6515 2.4476 2.5184 3.6822 3.7078 4.2905 4.2914 5.7938 5.8878 7.1204 7.1393 8.1922 8.2023 8.6766 8.6770 k = 0.4167 0.2406-0.0000 ( 5040 PWs) bands (ev): -8.2939 -8.2868 -6.0834 -6.0797 -4.8173 -4.8017 0.1868 0.1956 0.6798 0.7621 1.5906 1.6348 2.3951 2.4574 3.6789 3.7013 4.2844 4.2854 5.7949 5.8765 7.1188 7.1346 8.2382 8.2465 8.6472 8.6474 k = 0.4286 0.2474-0.0000 ( 5042 PWs) bands (ev): -8.2724 -8.2661 -6.0803 -6.0769 -4.8336 -4.8200 0.1830 0.1875 0.6639 0.7412 1.5790 1.6201 2.3485 2.4021 3.6762 3.6954 4.2790 4.2801 5.7962 5.8656 7.1170 7.1301 8.2795 8.2862 8.6218 8.6219 k = 0.4405 0.2543-0.0000 ( 5046 PWs) bands (ev): -8.2536 -8.2482 -6.0778 -6.0749 -4.8474 -4.8360 0.1797 0.1810 0.6527 0.7223 1.5704 1.6072 2.3085 2.3532 3.6741 3.6902 4.2744 4.2755 5.7978 5.8552 7.1154 7.1260 8.3154 8.3206 8.6004 8.6007 k = 0.4524 0.2612-0.0000 ( 5036 PWs) bands (ev): -8.2377 -8.2333 -6.0760 -6.0736 -4.8586 -4.8494 0.1760 0.1766 0.6460 0.7053 1.5648 1.5959 2.2756 2.3114 3.6727 3.6855 4.2707 4.2716 5.7999 5.8456 7.1141 7.1223 8.3454 8.3492 8.5831 8.5835 k = 0.4643 0.2681-0.0000 ( 5032 PWs) bands (ev): -8.2250 -8.2216 -6.0746 -6.0727 -4.8672 -4.8602 0.1724 0.1740 0.6434 0.6901 1.5618 1.5863 2.2503 2.2771 3.6719 3.6816 4.2679 4.2686 5.8026 5.8367 7.1131 7.1191 8.3690 8.3716 8.5700 8.5704 k = 0.4762 0.2749-0.0000 ( 5028 PWs) bands (ev): -8.2156 -8.2133 -6.0736 -6.0723 -4.8731 -4.8684 0.1702 0.1717 0.6445 0.6768 1.5612 1.5782 2.2330 2.2509 3.6718 3.6783 4.2659 4.2664 5.8060 5.8287 7.1126 7.1165 8.3860 8.3876 8.5609 8.5613 k = 0.4881 0.2818-0.0000 ( 5022 PWs) bands (ev): -8.2097 -8.2085 -6.0729 -6.0722 -4.8761 -4.8738 0.1691 0.1700 0.6488 0.6653 1.5628 1.5715 2.2243 2.2332 3.6724 3.6756 4.2647 4.2650 5.8103 5.8216 7.1126 7.1146 8.3963 8.3970 8.5556 8.5558 k = 0.5000 0.2887-0.0000 ( 5010 PWs) bands (ev): -8.2073 -8.2073 -6.0724 -6.0724 -4.8764 -4.8764 0.1691 0.1691 0.6558 0.6558 1.5663 1.5663 2.2244 2.2244 3.6737 3.6737 4.2644 4.2644 5.8155 5.8155 7.1133 7.1133 8.3999 8.3999 8.5540 8.5540 k = 0.5000 0.2887-0.0000 ( 5010 PWs) bands (ev): -8.2073 -8.2073 -6.0724 -6.0724 -4.8764 -4.8764 0.1691 0.1691 0.6558 0.6558 1.5663 1.5663 2.2244 2.2244 3.6737 3.6737 4.2644 4.2644 5.8155 5.8155 7.1133 7.1133 8.3999 8.3999 8.5540 8.5540 k = 0.4933 0.3002-0.0000 ( 5022 PWs) bands (ev): -8.2074 -8.2063 -6.0722 -6.0714 -4.8783 -4.8763 0.1690 0.1709 0.6503 0.6615 1.5593 1.5690 2.2168 2.2341 3.6591 3.6808 4.2388 4.2729 5.8206 5.8315 7.1110 7.1218 8.3989 8.4020 8.5576 8.5613 k = 0.4867 0.3118-0.0000 ( 5026 PWs) bands (ev): -8.2066 -8.2045 -6.0707 -6.0691 -4.8821 -4.8782 0.1704 0.1743 0.6449 0.6672 1.5480 1.5673 2.2115 2.2457 3.6375 3.6798 4.1985 4.2638 5.8460 5.8674 7.1147 7.1368 8.3986 8.4049 8.5721 8.5796 k = 0.4800 0.3233-0.0000 ( 5040 PWs) bands (ev): -8.2050 -8.2018 -6.0680 -6.0655 -4.8877 -4.8820 0.1733 0.1792 0.6396 0.6731 1.5328 1.5615 2.2086 2.2589 3.6089 3.6693 4.1479 4.2388 5.8892 5.9208 7.1246 7.1589 8.3987 8.4083 8.5975 8.6088 k = 0.4733 0.3349-0.0000 ( 5046 PWs) bands (ev): -8.2026 -8.1983 -6.0640 -6.0607 -4.8953 -4.8877 0.1778 0.1857 0.6344 0.6791 1.5142 1.5522 2.2081 2.2734 3.5733 3.6476 4.0916 4.2009 5.9460 5.9889 7.1410 7.1888 8.3988 8.4118 8.6338 8.6486 k = 0.4667 0.3464-0.0000 ( 5046 PWs) bands (ev): -8.1993 -8.1940 -6.0588 -6.0547 -4.9046 -4.8952 0.1837 0.1938 0.6291 0.6850 1.4928 1.5399 2.2097 2.2889 3.5305 3.6132 4.0345 4.1537 6.0124 6.0689 7.1642 7.2271 8.3988 8.4152 8.6803 8.6985 k = 0.4600 0.3580-0.0000 ( 5060 PWs) bands (ev): -8.1953 -8.1890 -6.0524 -6.0475 -4.9156 -4.9044 0.1909 0.2034 0.6238 0.6908 1.4692 1.5252 2.2133 2.3051 3.4808 3.5651 3.9798 4.1002 6.0846 6.1581 7.1947 7.2739 8.3986 8.4185 8.7364 8.7576 k = 0.4533 0.3695-0.0000 ( 5060 PWs) bands (ev): -8.1905 -8.1832 -6.0448 -6.0392 -4.9283 -4.9154 0.1995 0.2144 0.6184 0.6965 1.4442 1.5089 2.2184 2.3220 3.4244 3.5044 3.9289 4.0431 6.1604 6.2536 7.2328 7.3294 8.3982 8.4218 8.8011 8.8252 k = 0.4467 0.3811-0.0000 ( 5052 PWs) bands (ev): -8.1850 -8.1768 -6.0362 -6.0298 -4.9426 -4.9281 0.2092 0.2267 0.6129 0.7018 1.4185 1.4915 2.2247 2.3393 3.3623 3.4335 3.8810 3.9840 6.2381 6.3529 7.2786 7.3930 8.3977 8.4251 8.8737 8.9004 k = 0.4400 0.3926-0.0000 ( 5042 PWs) bands (ev): -8.1790 -8.1698 -6.0265 -6.0194 -4.9584 -4.9423 0.2200 0.2403 0.6074 0.7068 1.3928 1.4735 2.2319 2.3569 3.2956 3.3557 3.8347 3.9240 6.3166 6.4537 7.3319 7.4638 8.3971 8.4287 8.9535 8.9825 k = 0.4333 0.4041-0.0000 ( 5034 PWs) bands (ev): -8.1723 -8.1622 -6.0159 -6.0081 -4.9755 -4.9579 0.2316 0.2550 0.6017 0.7112 1.3678 1.4554 2.2394 2.3747 3.2258 3.2743 3.7883 3.8637 6.3952 6.5543 7.3922 7.5404 8.3964 8.4325 9.0399 9.0708 k = 0.4267 0.4157-0.0000 ( 5030 PWs) bands (ev): -8.1652 -8.1542 -6.0045 -5.9960 -4.9938 -4.9747 0.2439 0.2707 0.5962 0.7152 1.3440 1.4373 2.2470 2.3926 3.1543 3.1922 3.7405 3.8035 6.4734 6.6530 7.4590 7.6215 8.3958 8.4366 9.1323 9.1650 k = 0.4200 0.4272-0.0000 ( 5038 PWs) bands (ev): -8.1578 -8.1459 -5.9923 -5.9831 -5.0131 -4.9928 0.2568 0.2871 0.5908 0.7186 1.3218 1.4194 2.2542 2.4104 3.0825 3.1120 3.6908 3.7439 6.5506 6.7486 7.5312 7.7052 8.3952 8.4412 9.2303 9.2645 k = 0.4133 0.4388-0.0000 ( 5044 PWs) bands (ev): -8.1500 -8.1373 -5.9795 -5.9697 -5.0332 -5.0117 0.2699 0.3040 0.5858 0.7217 1.3016 1.4016 2.2605 2.4279 3.0111 3.0364 3.6387 3.6854 6.6261 6.8399 7.6075 7.7901 8.3948 8.4462 9.3334 9.3692 k = 0.4067 0.4503-0.0000 ( 5048 PWs) bands (ev): -8.1421 -8.1286 -5.9662 -5.9559 -5.0540 -5.0313 0.2830 0.3210 0.5813 0.7246 1.2833 1.3838 2.2654 2.4447 2.9409 2.9679 3.5845 3.6286 6.6992 6.9262 7.6865 7.8743 8.3946 8.4518 9.4412 9.4789 k = 0.4000 0.4619-0.0000 ( 5046 PWs) bands (ev): -8.1341 -8.1199 -5.9526 -5.9417 -5.0750 -5.0513 0.2958 0.3376 0.5778 0.7278 1.2670 1.3658 2.2686 2.4604 2.8732 2.9080 3.5286 3.5740 6.7690 7.0065 7.7665 7.9565 8.3947 8.4580 9.5535 9.5932 k = 0.3933 0.4734-0.0000 ( 5048 PWs) bands (ev): -8.1261 -8.1113 -5.9389 -5.9275 -5.0960 -5.0715 0.3082 0.3535 0.5754 0.7314 1.2524 1.3473 2.2697 2.4746 2.8102 2.8568 3.4720 3.5220 6.8345 7.0802 7.8457 8.0350 8.3952 8.4649 9.6696 9.7120 k = 0.3867 0.4850-0.0000 ( 5052 PWs) bands (ev): -8.1184 -8.1029 -5.9253 -5.9135 -5.1167 -5.0914 0.3199 0.3678 0.5746 0.7360 1.2393 1.3281 2.2686 2.4866 2.7535 2.8147 3.4161 3.4731 6.8949 7.1468 7.9223 8.1085 8.3963 8.4724 9.7892 9.8348 k = 0.3800 0.4965-0.0000 ( 5048 PWs) bands (ev): -8.1109 -8.0950 -5.9121 -5.9000 -5.1367 -5.1108 0.3307 0.3801 0.5756 0.7417 1.2274 1.3082 2.2654 2.4957 2.7041 2.7819 3.3620 3.4278 6.9494 7.2058 7.9943 8.1756 8.3980 8.4807 9.9115 9.9612 k = 0.3733 0.5081-0.0000 ( 5050 PWs) bands (ev): -8.1040 -8.0876 -5.8997 -5.8872 -5.1554 -5.1290 0.3407 0.3896 0.5785 0.7488 1.2165 1.2877 2.2607 2.5016 2.6627 2.7578 3.3112 3.3870 6.9972 7.2569 8.0599 8.2350 8.4004 8.4899 10.0355 10.0902 k = 0.3667 0.5196-0.0000 ( 5050 PWs) bands (ev): -8.0977 -8.0808 -5.8882 -5.8755 -5.1726 -5.1458 0.3497 0.3961 0.5834 0.7570 1.2066 1.2667 2.2554 2.5042 2.6294 2.7412 3.2650 3.3513 7.0377 7.2998 8.1171 8.2854 8.4037 8.5000 10.1595 10.2203 k = 0.3600 0.5312-0.0000 ( 5050 PWs) bands (ev): -8.0922 -8.0750 -5.8782 -5.8653 -5.1876 -5.1605 0.3579 0.3995 0.5895 0.7659 1.1978 1.2460 2.2503 2.5041 2.6043 2.7301 3.2250 3.3216 7.0707 7.3346 8.1643 8.3262 8.4076 8.5111 10.2807 10.3491 k = 0.3533 0.5427-0.0000 ( 5054 PWs) bands (ev): -8.0876 -8.0701 -5.8699 -5.8568 -5.1999 -5.1726 0.3652 0.4001 0.5960 0.7749 1.1907 1.2265 2.2460 2.5022 2.5865 2.7224 3.1927 3.2983 7.0960 7.3612 8.2002 8.3573 8.4117 8.5225 10.3938 10.4719 k = 0.3467 0.5543-0.0000 ( 5062 PWs) bands (ev): -8.0841 -8.0665 -5.8637 -5.8505 -5.2092 -5.1818 0.3716 0.3987 0.6018 0.7828 1.1860 1.2094 2.2432 2.4998 2.5751 2.7166 3.1693 3.2818 7.1138 7.3798 8.2244 8.3797 8.4148 8.5329 10.4899 10.5795 k = 0.3400 0.5658-0.0000 ( 5060 PWs) bands (ev): -8.0819 -8.0642 -5.8598 -5.8466 -5.2150 -5.1875 0.3767 0.3962 0.6059 0.7885 1.1844 1.1963 2.2417 2.4980 2.5690 2.7121 3.1554 3.2720 7.1242 7.3907 8.2378 8.3938 8.4162 8.5404 10.5550 10.6545 k = 0.3333 0.5774-0.0000 ( 5052 PWs) bands (ev): -8.0812 -8.0634 -5.8585 -5.8453 -5.2169 -5.1895 0.3790 0.3947 0.6074 0.7906 1.1853 1.1900 2.2414 2.4973 2.5673 2.7102 3.1509 3.2689 7.1275 7.3943 8.2419 8.3989 8.4165 8.5432 10.5768 10.6795 k = 0.3333 0.5774-0.0000 ( 5052 PWs) bands (ev): -8.0812 -8.0634 -5.8585 -5.8453 -5.2169 -5.1895 0.3790 0.3947 0.6074 0.7906 1.1853 1.1900 2.2414 2.4973 2.5673 2.7102 3.1509 3.2689 7.1275 7.3943 8.2419 8.3989 8.4165 8.5432 10.5768 10.6795 k = 0.3265 0.5656-0.0000 ( 5062 PWs) bands (ev): -8.0820 -8.0643 -5.8599 -5.8467 -5.2148 -5.1874 0.3766 0.3964 0.6058 0.7881 1.1853 1.1960 2.2416 2.4980 2.5689 2.7131 3.1552 3.2720 7.1242 7.3907 8.2382 8.3943 8.4154 8.5400 10.5589 10.6608 k = 0.3197 0.5538-0.0000 ( 5070 PWs) bands (ev): -8.0846 -8.0670 -5.8639 -5.8507 -5.2086 -5.1812 0.3710 0.4001 0.6011 0.7805 1.1911 1.2090 2.2420 2.4994 2.5741 2.7234 3.1671 3.2809 7.1145 7.3804 8.2278 8.3826 8.4102 8.5299 10.5169 10.6190 k = 0.3129 0.5420-0.0000 ( 5064 PWs) bands (ev): -8.0892 -8.0717 -5.8703 -5.8573 -5.1983 -5.1709 0.3643 0.4040 0.5940 0.7680 1.2039 1.2272 2.2425 2.5004 2.5846 2.7422 3.1852 3.2949 7.0990 7.3639 8.2119 8.3657 8.3991 8.5130 10.4641 10.5673 k = 0.3061 0.5302-0.0000 ( 5064 PWs) bands (ev): -8.0958 -8.0785 -5.8788 -5.8660 -5.1843 -5.1567 0.3572 0.4075 0.5853 0.7514 1.2231 1.2503 2.2436 2.5002 2.6025 2.7692 3.2083 3.3133 7.0782 7.3417 8.1910 8.3441 8.3821 8.4897 10.4072 10.5119 k = 0.2993 0.5184-0.0000 ( 5062 PWs) bands (ev): -8.1045 -8.0875 -5.8891 -5.8766 -5.1667 -5.1391 0.3502 0.4103 0.5761 0.7319 1.2478 1.2775 2.2459 2.4998 2.6280 2.8033 3.2351 3.3356 7.0527 7.3141 8.1657 8.3184 8.3592 8.4607 10.3497 10.4555 k = 0.2925 0.5067-0.0000 ( 5072 PWs) bands (ev): -8.1154 -8.0987 -5.9007 -5.8886 -5.1461 -5.1183 0.3434 0.4124 0.5672 0.7107 1.2770 1.3081 2.2505 2.5011 2.6604 2.8433 3.2650 3.3612 7.0229 7.2818 8.1364 8.2890 8.3309 8.4268 10.2932 10.3997 k = 0.2857 0.4949-0.0000 ( 5076 PWs) bands (ev): -8.1285 -8.1122 -5.9134 -5.9017 -5.1227 -5.0948 0.3371 0.4141 0.5593 0.6887 1.3098 1.3417 2.2582 2.5056 2.6986 2.8881 3.2973 3.3895 6.9894 7.2451 8.1034 8.2565 8.2973 8.3891 10.2386 10.3455 k = 0.2789 0.4831-0.0000 ( 5068 PWs) bands (ev): -8.1438 -8.1279 -5.9267 -5.9155 -5.0970 -5.0689 0.3314 0.4159 0.5526 0.6671 1.3454 1.3777 2.2698 2.5144 2.7414 2.9369 3.3314 3.4202 6.9526 7.2045 8.0670 8.2213 8.2586 8.3486 10.1866 10.2934 k = 0.2721 0.4713-0.0000 ( 5068 PWs) bands (ev): -8.1613 -8.1458 -5.9405 -5.9299 -5.0692 -5.0409 0.3263 0.4184 0.5469 0.6470 1.3833 1.4158 2.2860 2.5284 2.7879 2.9888 3.3671 3.4529 6.9129 7.1604 8.0275 8.1837 8.2152 8.3063 10.1376 10.2441 k = 0.2653 0.4595-0.0000 ( 5068 PWs) bands (ev): -8.1810 -8.1658 -5.9546 -5.9446 -5.0398 -5.0112 0.3221 0.4226 0.5414 0.6296 1.4227 1.4558 2.3071 2.5478 2.8375 3.0432 3.4040 3.4874 6.8709 7.1133 7.9851 8.1438 8.1680 8.2631 10.0918 10.1979 k = 0.2585 0.4477-0.0000 ( 5068 PWs) bands (ev): -8.2027 -8.1879 -5.9689 -5.9594 -5.0089 -4.9801 0.3188 0.4291 0.5351 0.6166 1.4634 1.4975 2.3334 2.5728 2.8893 3.0995 3.4419 3.5234 6.8268 7.0634 7.9403 8.0995 8.1199 8.2192 10.0495 10.1550 k = 0.2517 0.4360-0.0000 ( 5062 PWs) bands (ev): -8.2264 -8.2119 -5.9832 -5.9742 -4.9768 -4.9477 0.3166 0.4387 0.5270 0.6093 1.5050 1.5408 2.3648 2.6034 2.9429 3.1571 3.4807 3.5607 6.7810 7.0112 7.8930 8.0477 8.0753 8.1750 10.0110 10.1156 k = 0.2449 0.4242-0.0000 ( 5064 PWs) bands (ev): -8.2519 -8.2378 -5.9974 -5.9890 -4.9437 -4.9144 0.3154 0.4516 0.5173 0.6084 1.5472 1.5855 2.4014 2.6393 2.9977 3.2153 3.5204 3.5993 6.7339 6.9571 7.8437 7.9897 8.0338 8.1307 9.9763 10.0800 k = 0.2381 0.4124-0.0000 ( 5070 PWs) bands (ev): -8.2791 -8.2653 -6.0117 -6.0038 -4.9100 -4.8804 0.3155 0.4678 0.5077 0.6132 1.5899 1.6315 2.4427 2.6803 3.0532 3.2737 3.5610 3.6390 6.6857 6.9014 7.7926 7.9283 7.9936 8.0862 9.9457 10.0482 k = 0.2313 0.4006-0.0000 ( 5070 PWs) bands (ev): -8.3078 -8.2943 -6.0259 -6.0185 -4.8757 -4.8458 0.3170 0.4834 0.5036 0.6231 1.6330 1.6787 2.4887 2.7261 3.1088 3.3315 3.6024 3.6799 6.6368 6.8443 7.7399 7.8647 7.9543 8.0419 9.9192 10.0201 k = 0.2245 0.3888-0.0000 ( 5070 PWs) bands (ev): -8.3379 -8.3246 -6.0402 -6.0331 -4.8411 -4.8110 0.3199 0.4840 0.5207 0.6377 1.6763 1.7267 2.5388 2.7763 3.1643 3.3880 3.6447 3.7220 6.5873 6.7863 7.6858 7.7997 7.9159 7.9977 9.8969 9.9955 k = 0.2177 0.3770-0.0000 ( 5066 PWs) bands (ev): -8.3691 -8.3560 -6.0545 -6.0477 -4.8063 -4.7760 0.3244 0.4799 0.5495 0.6567 1.7198 1.7754 2.5928 2.8305 3.2190 3.4428 3.6879 3.7655 6.5375 6.7275 7.6307 7.7339 7.8782 7.9540 9.8787 9.9741 k = 0.2109 0.3653-0.0000 ( 5062 PWs) bands (ev): -8.4012 -8.3884 -6.0688 -6.0623 -4.7716 -4.7411 0.3306 0.4781 0.5838 0.6803 1.7633 1.8247 2.6503 2.8880 3.2728 3.4951 3.7321 3.8103 6.4873 6.6682 7.5747 7.6679 7.8416 7.9108 9.8648 9.9552 k = 0.2041 0.3535-0.0000 ( 5065 PWs) bands (ev): -8.4341 -8.4215 -6.0832 -6.0770 -4.7371 -4.7065 0.3387 0.4796 0.6228 0.7084 1.8067 1.8743 2.7107 2.9484 3.3253 3.5447 3.7769 3.8566 6.4369 6.6086 7.5181 7.6024 7.8058 7.8683 9.8549 9.9385 k = 0.1973 0.3417-0.0000 ( 5059 PWs) bands (ev): -8.4676 -8.4553 -6.0977 -6.0916 -4.7029 -4.6722 0.3489 0.4850 0.6662 0.7410 1.8499 1.9240 2.7738 3.0110 3.3763 3.5913 3.8222 3.9044 6.3862 6.5490 7.4610 7.5378 7.7711 7.8266 9.8490 9.9236 k = 0.1905 0.3299-0.0000 ( 5055 PWs) bands (ev): -8.5015 -8.4894 -6.1122 -6.1064 -4.6692 -4.6385 0.3615 0.4945 0.7139 0.7781 1.8927 1.9738 2.8391 3.0749 3.4258 3.6349 3.8676 3.9536 6.3349 6.4896 7.4036 7.4750 7.7374 7.7858 9.8468 9.9107 k = 0.1837 0.3181-0.0000 ( 5051 PWs) bands (ev): -8.5356 -8.5237 -6.1269 -6.1212 -4.6363 -4.6056 0.3768 0.5084 0.7656 0.8198 1.9350 2.0234 2.9061 3.1392 3.4740 3.6758 3.9127 4.0038 6.2830 6.4306 7.3463 7.4144 7.7048 7.7461 9.8482 9.9001 k = 0.1769 0.3063-0.0000 ( 5047 PWs) bands (ev): -8.5698 -8.5581 -6.1417 -6.1361 -4.6041 -4.5736 0.3950 0.5268 0.8208 0.8662 1.9767 2.0728 2.9743 3.2028 3.5213 3.7141 3.9573 4.0546 6.2301 6.3723 7.2893 7.3568 7.6731 7.7074 9.8529 9.8925 k = 0.1701 0.2946-0.0000 ( 5057 PWs) bands (ev): -8.6038 -8.5924 -6.1566 -6.1511 -4.5729 -4.5425 0.4166 0.5498 0.8789 0.9175 2.0176 2.1217 3.0433 3.2640 3.5685 3.7502 4.0011 4.1053 6.1759 6.3147 7.2333 7.3023 7.6425 7.6699 9.8606 9.8887 k = 0.1633 0.2828-0.0000 ( 5055 PWs) bands (ev): -8.6375 -8.6265 -6.1715 -6.1661 -4.5427 -4.5127 0.4416 0.5774 0.9388 0.9744 2.0577 2.1702 3.1124 3.3213 3.6166 3.7845 4.0439 4.1552 6.1203 6.2579 7.1793 7.2512 7.6127 7.6334 9.8712 9.8894 k = 0.1565 0.2710-0.0000 ( 5055 PWs) bands (ev): -8.6709 -8.6601 -6.1864 -6.1811 -4.5136 -4.4841 0.4703 0.6097 0.9994 1.0373 2.0968 2.2180 3.1809 3.3728 3.6666 3.8173 4.0855 4.2038 6.0630 6.2019 7.1280 7.2036 7.5837 7.5980 9.8834 9.8961 k = 0.1497 0.2592-0.0000 ( 5057 PWs) bands (ev): -8.7036 -8.6932 -6.2013 -6.1961 -4.4859 -4.4568 0.5028 0.6466 1.0604 1.1059 2.1350 2.2653 3.2482 3.4172 3.7192 3.8491 4.1256 4.2505 6.0044 6.1464 7.0804 7.1596 7.5553 7.5636 9.8959 9.9105 k = 0.1429 0.2474-0.0000 ( 5051 PWs) bands (ev): -8.7357 -8.7256 -6.2161 -6.2111 -4.4594 -4.4310 0.5391 0.6882 1.1222 1.1793 2.1723 2.3119 3.3132 3.4538 3.7745 3.8801 4.1641 4.2946 5.9447 6.0912 7.0373 7.1193 7.5268 7.5306 9.9106 9.9313 k = 0.1361 0.2357-0.0000 ( 5051 PWs) bands (ev): -8.7670 -8.7572 -6.2308 -6.2259 -4.4344 -4.4066 0.5794 0.7343 1.1848 1.2565 2.2086 2.3579 3.3749 3.4824 3.8317 3.9110 4.2006 4.3357 5.8847 6.0360 6.9996 7.0828 7.4959 7.5010 9.9294 9.9569 k = 0.1293 0.2239-0.0000 ( 5039 PWs) bands (ev): -8.7973 -8.7879 -6.2453 -6.2405 -4.4107 -4.3838 0.6234 0.7849 1.2484 1.3368 2.2441 2.4032 3.4323 3.5037 3.8892 3.9424 4.2350 4.3733 5.8250 5.9806 6.9677 7.0502 7.4636 7.4732 9.9528 9.9871 k = 0.1224 0.2121-0.0000 ( 5039 PWs) bands (ev): -8.8266 -8.8176 -6.2595 -6.2548 -4.3886 -4.3625 0.6711 0.8398 1.3124 1.4198 2.2788 2.4478 3.4839 3.5184 3.9448 3.9757 4.2668 4.4068 5.7667 5.9251 6.9420 7.0217 7.4314 7.4454 9.9813 10.0220 k = 0.1156 0.2003-0.0000 ( 5051 PWs) bands (ev): -8.8548 -8.8462 -6.2734 -6.2689 -4.3679 -4.3428 0.7222 0.8987 1.3766 1.5050 2.3129 2.4918 3.5243 3.5314 3.9929 4.0154 4.2958 4.4358 5.7107 5.8698 6.9228 6.9973 7.3993 7.4172 10.0148 10.0618 k = 0.1088 0.1885-0.0000 ( 5055 PWs) bands (ev): -8.8818 -8.8736 -6.2869 -6.2826 -4.3486 -4.3246 0.7765 0.9613 1.4405 1.5918 2.3466 2.5352 3.5290 3.5665 4.0304 4.0637 4.3214 4.4598 5.6582 5.8150 6.9100 6.9772 7.3671 7.3883 10.0536 10.1066 k = 0.1020 0.1767-0.0000 ( 5051 PWs) bands (ev): -8.9075 -8.8998 -6.2999 -6.2958 -4.3309 -4.3080 0.8337 1.0272 1.5037 1.6799 2.3800 2.5778 3.5264 3.5947 4.0640 4.1132 4.3433 4.4785 5.6102 5.7615 6.9036 6.9613 7.3350 7.3588 10.0976 10.1565 k = 0.0952 0.1650-0.0000 ( 5047 PWs) bands (ev): -8.9319 -8.9245 -6.3125 -6.3086 -4.3145 -4.2929 0.8934 1.0959 1.5660 1.7687 2.4135 2.6197 3.5184 3.6138 4.0956 4.1608 4.3607 4.4920 5.5675 5.7101 6.9032 6.9496 7.3030 7.3286 10.1469 10.2119 k = 0.0884 0.1532-0.0000 ( 5061 PWs) bands (ev): -8.9548 -8.9479 -6.3244 -6.3208 -4.2996 -4.2793 0.9550 1.1665 1.6272 1.8576 2.4473 2.6606 3.5047 3.6236 4.1244 4.2063 4.3730 4.5008 5.5303 5.6616 6.9082 6.9419 7.2717 7.2979 10.2014 10.2727 k = 0.0816 0.1414-0.0000 ( 5061 PWs) bands (ev): -8.9762 -8.9698 -6.3358 -6.3323 -4.2859 -4.2670 1.0181 1.2382 1.6875 1.9461 2.4816 2.7002 3.4852 3.6244 4.1492 4.2493 4.3800 4.5066 5.4981 5.6169 6.9179 6.9377 7.2417 7.2674 10.2609 10.3391 k = 0.0748 0.1296-0.0000 ( 5073 PWs) bands (ev): -8.9961 -8.9902 -6.3464 -6.3432 -4.2736 -4.2561 1.0821 1.3095 1.7472 2.0336 2.5169 2.7382 3.4593 3.6168 4.1691 4.2875 4.3831 4.5115 5.4697 5.5770 6.9309 6.9363 7.2142 7.2379 10.3246 10.4109 k = 0.0680 0.1178-0.0000 ( 5075 PWs) bands (ev): -9.0143 -9.0090 -6.3563 -6.3533 -4.2626 -4.2465 1.1463 1.3790 1.8072 2.1192 2.5534 2.7741 3.4265 3.6013 4.1839 4.3129 4.3902 4.5178 5.4434 5.5424 6.9354 6.9464 7.1908 7.2112 10.3915 10.4877 k = 0.0612 0.1060-0.0000 ( 5083 PWs) bands (ev): -9.0310 -9.0261 -6.3653 -6.3627 -4.2527 -4.2382 1.2099 1.4443 1.8688 2.2022 2.5912 2.8072 3.3866 3.5787 4.1936 4.3142 4.4134 4.5265 5.4178 5.5130 6.9345 6.9602 7.1735 7.1898 10.4588 10.5685 k = 0.0544 0.0943-0.0000 ( 5079 PWs) bands (ev): -9.0459 -9.0416 -6.3736 -6.3712 -4.2440 -4.2310 1.2723 1.5034 1.9335 2.2818 2.6303 2.8369 3.3394 3.5499 4.1990 4.2987 4.4477 4.5378 5.3924 5.4877 6.9310 6.9692 7.1641 7.1771 10.5208 10.6497 k = 0.0476 0.0825-0.0000 ( 5087 PWs) bands (ev): -9.0592 -9.0553 -6.3809 -6.3788 -4.2363 -4.2249 1.3325 1.5541 2.0028 2.3570 2.6704 2.8625 3.2855 3.5155 4.2008 4.2769 4.4843 4.5513 5.3678 5.4645 6.9242 6.9699 7.1642 7.1752 10.5651 10.7130 k = 0.0408 0.0707-0.0000 ( 5095 PWs) bands (ev): -9.0707 -9.0674 -6.3873 -6.3855 -4.2297 -4.2198 1.3897 1.5947 2.0776 2.4268 2.7103 2.8831 3.2268 3.4761 4.1999 4.2539 4.5199 4.5664 5.3451 5.4418 6.9145 6.9618 7.1740 7.1826 10.5763 10.7028 k = 0.0340 0.0589-0.0000 ( 5103 PWs) bands (ev): -9.0804 -9.0776 -6.3928 -6.3913 -4.2240 -4.2158 1.4432 1.6247 2.1578 2.4902 2.7478 2.8975 3.1672 3.4324 4.1971 4.2325 4.5527 4.5823 5.3255 5.4186 6.9036 6.9477 7.1904 7.1962 10.5559 10.6467 k = 0.0272 0.0471-0.0000 ( 5115 PWs) bands (ev): -9.0883 -9.0861 -6.3973 -6.3960 -4.2193 -4.2127 1.4922 1.6442 2.2423 2.5459 2.7788 2.9013 3.1160 3.3849 4.1933 4.2145 4.5815 4.5980 5.3102 5.3947 6.8935 6.9312 7.2093 7.2125 10.5216 10.5861 k = 0.0204 0.0353-0.0000 ( 5111 PWs) bands (ev): -9.0945 -9.0928 -6.4007 -6.3998 -4.2155 -4.2105 1.5358 1.6537 2.3296 2.5913 2.7992 2.8846 3.0903 3.3345 4.1891 4.2006 4.6049 4.6125 5.3005 5.3707 6.8856 6.9152 7.2272 7.2286 10.4875 10.5324 k = 0.0136 0.0236-0.0000 ( 5111 PWs) bands (ev): -9.0988 -9.0977 -6.4032 -6.4026 -4.2126 -4.2092 1.5736 1.6539 2.4171 2.6202 2.8069 2.8465 3.0997 3.2822 4.1854 4.1909 4.6221 4.6245 5.2972 5.3477 6.8809 6.9012 7.2416 7.2420 10.4613 10.4899 k = 0.0068 0.0118-0.0000 ( 5115 PWs) bands (ev): -9.1013 -9.1007 -6.4046 -6.4043 -4.2105 -4.2088 1.6047 1.6454 2.5012 2.6182 2.8049 2.8115 3.1333 3.2296 4.1830 4.1852 4.6324 4.6327 5.3008 5.3273 6.8800 6.8903 7.2508 7.2509 10.4470 10.4610 k = 0.0000 0.0000 0.0000 ( 5107 PWs) bands (ev): -9.1019 -9.1019 -6.4050 -6.4050 -4.2092 -4.2092 1.6289 1.6289 2.5738 2.5738 2.8012 2.8012 3.1788 3.1788 4.1827 4.1827 4.6357 4.6357 5.3111 5.3111 6.8831 6.8831 7.2540 7.2540 10.4466 10.4466 k = 0.0000 0.0000 0.0000 ( 5107 PWs) bands (ev): -9.1019 -9.1019 -6.4050 -6.4050 -4.2092 -4.2092 1.6289 1.6289 2.5738 2.5738 2.8012 2.8012 3.1788 3.1788 4.1827 4.1827 4.6357 4.6357 5.3111 5.3111 6.8831 6.8831 7.2540 7.2540 10.4466 10.4466 k = 0.0000 0.0000 0.0138 ( 5119 PWs) bands (ev): -9.1016 -9.1016 -6.4066 -6.4066 -4.2069 -4.2069 1.6271 1.6271 2.5709 2.5709 2.8011 2.8011 3.1816 3.1816 4.1848 4.1848 4.6363 4.6363 5.3097 5.3097 6.8809 6.8809 7.2523 7.2523 10.4506 10.4506 k = 0.0000 0.0000 0.0275 ( 5113 PWs) bands (ev): -9.1008 -9.1008 -6.4115 -6.4115 -4.1999 -4.1999 1.6218 1.6218 2.5626 2.5626 2.8009 2.8010 3.1897 3.1897 4.1909 4.1909 4.6381 4.6382 5.3054 5.3054 6.8743 6.8743 7.2472 7.2473 10.4623 10.4623 k = 0.0000 0.0000 0.0413 ( 5113 PWs) bands (ev): -9.0995 -9.0995 -6.4196 -6.4196 -4.1884 -4.1884 1.6131 1.6131 2.5496 2.5496 2.8006 2.8007 3.2026 3.2026 4.2011 4.2011 4.6412 4.6413 5.2984 5.2984 6.8634 6.8634 7.2388 7.2390 10.4796 10.4796 k = 0.0000 0.0000 0.0551 ( 5107 PWs) bands (ev): -9.0977 -9.0977 -6.4305 -6.4305 -4.1727 -4.1727 1.6009 1.6009 2.5328 2.5328 2.8003 2.8004 3.2195 3.2195 4.2150 4.2150 4.6454 4.6456 5.2887 5.2887 6.8486 6.8486 7.2274 7.2276 10.4980 10.4980 k = 0.0000 0.0000 0.0688 ( 5113 PWs) bands (ev): -9.0954 -9.0954 -6.4440 -6.4440 -4.1531 -4.1531 1.5855 1.5855 2.5132 2.5132 2.7998 2.7999 3.2394 3.2394 4.2324 4.2324 4.6507 4.6510 5.2765 5.2765 6.8300 6.8300 7.2131 7.2133 10.5081 10.5081 k = 0.0000 0.0000 0.0826 ( 5107 PWs) bands (ev): -9.0927 -9.0927 -6.4599 -6.4599 -4.1301 -4.1301 1.5670 1.5670 2.4920 2.4920 2.7993 2.7994 3.2615 3.2615 4.2531 4.2531 4.6570 4.6574 5.2620 5.2620 6.8082 6.8082 7.1962 7.1965 10.4976 10.4976 k = 0.0000 0.0000 0.0963 ( 5094 PWs) bands (ev): -9.0895 -9.0895 -6.4776 -6.4776 -4.1042 -4.1042 1.5456 1.5456 2.4700 2.4700 2.7987 2.7988 3.2851 3.2851 4.2765 4.2765 4.6643 4.6647 5.2454 5.2454 6.7835 6.7835 7.1772 7.1775 10.4643 10.4643 k = 0.0000 0.0000 0.1101 ( 5076 PWs) bands (ev): -9.0861 -9.0861 -6.4967 -6.4967 -4.0759 -4.0759 1.5216 1.5216 2.4479 2.4479 2.7980 2.7981 3.3097 3.3097 4.3025 4.3025 4.6724 4.6729 5.2269 5.2269 6.7564 6.7564 7.1562 7.1566 10.4180 10.4180 k = 0.0000 0.0000 0.1239 ( 5088 PWs) bands (ev): -9.0823 -9.0823 -6.5170 -6.5170 -4.0457 -4.0457 1.4954 1.4954 2.4264 2.4264 2.7973 2.7974 3.3346 3.3346 4.3304 4.3304 4.6813 4.6817 5.2069 5.2069 6.7274 6.7274 7.1338 7.1342 10.3670 10.3670 k = 0.0000 0.0000 0.1376 ( 5088 PWs) bands (ev): -9.0784 -9.0784 -6.5379 -6.5379 -4.0143 -4.0143 1.4675 1.4675 2.4059 2.4059 2.7965 2.7967 3.3595 3.3595 4.3599 4.3599 4.6906 4.6911 5.1856 5.1856 6.6970 6.6970 7.1104 7.1108 10.3155 10.3155 k = 0.0000 0.0000 0.1514 ( 5094 PWs) bands (ev): -9.0743 -9.0743 -6.5590 -6.5590 -3.9822 -3.9822 1.4383 1.4383 2.3867 2.3867 2.7958 2.7959 3.3841 3.3841 4.3904 4.3904 4.7004 4.7009 5.1634 5.1634 6.6657 6.6657 7.0864 7.0868 10.2656 10.2656 k = 0.0000 0.0000 0.1652 ( 5082 PWs) bands (ev): -9.0701 -9.0701 -6.5800 -6.5800 -3.9500 -3.9500 1.4084 1.4084 2.3689 2.3689 2.7950 2.7952 3.4081 3.4081 4.4216 4.4216 4.7103 4.7108 5.1406 5.1406 6.6342 6.6342 7.0622 7.0626 10.2184 10.2184 k = 0.0000 0.0000 0.1789 ( 5076 PWs) bands (ev): -9.0660 -9.0660 -6.6005 -6.6005 -3.9183 -3.9183 1.3785 1.3785 2.3528 2.3528 2.7943 2.7944 3.4313 3.4313 4.4528 4.4528 4.7204 4.7209 5.1176 5.1176 6.6029 6.6029 7.0383 7.0387 10.1746 10.1746 k = 0.0000 0.0000 0.1927 ( 5070 PWs) bands (ev): -9.0619 -9.0619 -6.6201 -6.6201 -3.8877 -3.8877 1.3490 1.3490 2.3383 2.3383 2.7936 2.7937 3.4533 3.4533 4.4836 4.4836 4.7302 4.7307 5.0947 5.0947 6.5723 6.5723 7.0151 7.0155 10.1344 10.1344 k = 0.0000 0.0000 0.2064 ( 5058 PWs) bands (ev): -9.0580 -9.0580 -6.6385 -6.6385 -3.8586 -3.8586 1.3207 1.3207 2.3255 2.3255 2.7929 2.7930 3.4739 3.4739 4.5135 4.5135 4.7398 4.7402 5.0724 5.0724 6.5430 6.5430 6.9931 6.9934 10.0981 10.0981 k = 0.0000 0.0000 0.2202 ( 5058 PWs) bands (ev): -9.0543 -9.0543 -6.6555 -6.6555 -3.8316 -3.8316 1.2941 1.2941 2.3143 2.3143 2.7922 2.7924 3.4929 3.4929 4.5419 4.5419 4.7488 4.7492 5.0509 5.0509 6.5156 6.5156 6.9725 6.9729 10.0659 10.0659 k = 0.0000 0.0000 0.2340 ( 5064 PWs) bands (ev): -9.0509 -9.0509 -6.6707 -6.6707 -3.8071 -3.8071 1.2698 1.2698 2.3048 2.3048 2.7917 2.7918 3.5101 3.5101 4.5684 4.5684 4.7571 4.7574 5.0308 5.0308 6.4905 6.4905 6.9539 6.9542 10.0378 10.0378 k = 0.0000 0.0000 0.2477 ( 5064 PWs) bands (ev): -9.0480 -9.0480 -6.6840 -6.6840 -3.7856 -3.7856 1.2483 1.2483 2.2968 2.2968 2.7912 2.7912 3.5251 3.5251 4.5924 4.5924 4.7644 4.7648 5.0125 5.0125 6.4683 6.4683 6.9376 6.9378 10.0140 10.0140 k = 0.0000 0.0000 0.2615 ( 5064 PWs) bands (ev): -9.0454 -9.0454 -6.6951 -6.6951 -3.7675 -3.7675 1.2300 1.2300 2.2903 2.2903 2.7907 2.7908 3.5378 3.5378 4.6133 4.6133 4.7707 4.7710 4.9964 4.9964 6.4494 6.4494 6.9237 6.9240 9.9945 9.9945 k = 0.0000 0.0000 0.2753 ( 5076 PWs) bands (ev): -9.0434 -9.0434 -6.7040 -6.7040 -3.7531 -3.7531 1.2154 1.2154 2.2854 2.2854 2.7904 2.7905 3.5479 3.5479 4.6304 4.6304 4.7758 4.7760 4.9830 4.9830 6.4342 6.4342 6.9127 6.9129 9.9793 9.9793 k = 0.0000 0.0000 0.2890 ( 5076 PWs) bands (ev): -9.0419 -9.0419 -6.7103 -6.7103 -3.7426 -3.7426 1.2047 1.2047 2.2818 2.2818 2.7902 2.7902 3.5552 3.5552 4.6433 4.6433 4.7795 4.7797 4.9730 4.9730 6.4231 6.4231 6.9047 6.9048 9.9684 9.9684 k = 0.0000 0.0000 0.3028 ( 5058 PWs) bands (ev): -9.0410 -9.0410 -6.7142 -6.7142 -3.7362 -3.7362 1.1982 1.1982 2.2797 2.2797 2.7900 2.7900 3.5597 3.5597 4.6513 4.6513 4.7818 4.7819 4.9667 4.9667 6.4163 6.4163 6.8998 6.8999 9.9619 9.9619 k = 0.0000 0.0000 0.3165 ( 5070 PWs) bands (ev): -9.0407 -9.0407 -6.7155 -6.7155 -3.7341 -3.7341 1.1960 1.1960 2.2790 2.2790 2.7900 2.7900 3.5612 3.5612 4.6540 4.6540 4.7826 4.7826 4.9645 4.9645 6.4140 6.4140 6.8982 6.8982 9.9597 9.9597 k = 0.0000 0.0000 0.3165 ( 5070 PWs) bands (ev): -9.0407 -9.0407 -6.7155 -6.7155 -3.7341 -3.7341 1.1960 1.1960 2.2790 2.2790 2.7900 2.7900 3.5612 3.5612 4.6540 4.6540 4.7826 4.7826 4.9645 4.9645 6.4140 6.4140 6.8982 6.8982 9.9597 9.9597 k = 0.0119 0.0069 0.3165 ( 5062 PWs) bands (ev): -9.0401 -9.0395 -6.7150 -6.7145 -3.7362 -3.7344 1.1863 1.2055 2.2663 2.2879 2.7846 2.7848 3.5509 3.5698 4.6219 4.6525 4.7570 4.7633 4.9953 5.0032 6.4160 6.4268 6.9019 6.9019 9.9628 9.9650 k = 0.0238 0.0137 0.3165 ( 5056 PWs) bands (ev): -9.0377 -9.0365 -6.7129 -6.7120 -3.7409 -3.7372 1.1764 1.2150 2.2495 2.2933 2.7687 2.7695 3.5387 3.5762 4.5542 4.6175 4.7152 4.7392 5.0575 5.0824 6.4323 6.4544 6.9128 6.9131 9.9741 9.9785 k = 0.0357 0.0206 0.3165 ( 5060 PWs) bands (ev): -9.0335 -9.0317 -6.7094 -6.7079 -3.7481 -3.7426 1.1661 1.2242 2.2283 2.2953 2.7426 2.7454 3.5240 3.5795 4.4671 4.5511 4.6863 4.7211 5.1254 5.1722 6.4615 6.4960 6.9310 6.9321 9.9932 9.9997 k = 0.0476 0.0275 0.3165 ( 5064 PWs) bands (ev): -9.0276 -9.0251 -6.7043 -6.7024 -3.7578 -3.7505 1.1555 1.2333 2.2024 2.2941 2.7072 2.7139 3.5057 3.5786 4.3743 4.4715 4.6624 4.7033 5.1924 5.2631 6.5021 6.5500 6.9569 6.9593 10.0193 10.0278 k = 0.0595 0.0344 0.3165 ( 5068 PWs) bands (ev): -9.0198 -9.0167 -6.6978 -6.6953 -3.7699 -3.7609 1.1442 1.2420 2.1715 2.2897 2.6637 2.6766 3.4830 3.5720 4.2825 4.3894 4.6376 4.6831 5.2570 5.3519 6.5520 6.6141 6.9908 6.9951 10.0511 10.0617 k = 0.0714 0.0412 0.3165 ( 5074 PWs) bands (ev): -9.0103 -9.0066 -6.6898 -6.6868 -3.7845 -3.7738 1.1323 1.2503 2.1352 2.2821 2.6133 2.6353 3.4546 3.5585 4.1950 4.3091 4.6103 4.6597 5.3192 5.4372 6.6090 6.6853 7.0332 7.0398 10.0869 10.0995 k = 0.0833 0.0481 0.3165 ( 5076 PWs) bands (ev): -8.9990 -8.9947 -6.6803 -6.6769 -3.8016 -3.7892 1.1194 1.2580 2.0934 2.2708 2.5579 2.5916 3.4201 3.5372 4.1140 4.2328 4.5804 4.6328 5.3795 5.5187 6.6708 6.7603 7.0847 7.0935 10.1241 10.1385 k = 0.0952 0.0550 0.3165 ( 5084 PWs) bands (ev): -8.9861 -8.9812 -6.6694 -6.6656 -3.8211 -3.8071 1.1054 1.2647 2.0457 2.2544 2.4999 2.5472 3.3793 3.5076 4.0405 4.1618 4.5478 4.6026 5.4384 5.5962 6.7354 6.8360 7.1456 7.1558 10.1583 10.1744 k = 0.1071 0.0619 0.3165 ( 5088 PWs) bands (ev): -8.9714 -8.9660 -6.6571 -6.6528 -3.8430 -3.8274 1.0901 1.2701 1.9924 2.2306 2.4428 2.5033 3.3326 3.4703 3.9749 4.0963 4.5129 4.5693 5.4966 5.6699 6.8011 6.9101 7.2153 7.2256 10.1817 10.1992 k = 0.1190 0.0687 0.3165 ( 5084 PWs) bands (ev): -8.9551 -8.9491 -6.6435 -6.6388 -3.8672 -3.8502 1.0732 1.2737 1.9338 2.1954 2.3919 2.4608 3.2809 3.4269 3.9164 4.0363 4.4760 4.5332 5.5543 5.7402 6.8668 6.9812 7.2922 7.3012 10.1828 10.2011 k = 0.1310 0.0756 0.3165 ( 5086 PWs) bands (ev): -8.9373 -8.9307 -6.6285 -6.6234 -3.8937 -3.8754 1.0544 1.2750 1.8706 2.1455 2.3515 2.4206 3.2255 3.3793 3.8636 3.9811 4.4373 4.4947 5.6117 5.8074 6.9318 7.0493 7.3734 7.3805 10.1548 10.1735 k = 0.1429 0.0825 0.3165 ( 5090 PWs) bands (ev): -8.9179 -8.9108 -6.6123 -6.6068 -3.9226 -3.9029 1.0336 1.2730 1.8039 2.0818 2.3218 2.3830 3.1678 3.3297 3.8150 3.9301 4.3972 4.4543 5.6688 5.8717 6.9957 7.1146 7.4558 7.4608 10.1055 10.1245 k = 0.1548 0.0894 0.3165 ( 5082 PWs) bands (ev): -8.8970 -8.8894 -6.5948 -6.5890 -3.9536 -3.9327 1.0104 1.2666 1.7352 2.0087 2.2995 2.3483 3.1094 3.2804 3.7692 3.8825 4.3560 4.4124 5.7254 5.9332 7.0582 7.1777 7.5360 7.5396 10.0467 10.0661 k = 0.1667 0.0962 0.3165 ( 5082 PWs) bands (ev): -8.8747 -8.8666 -6.5762 -6.5700 -3.9867 -3.9648 0.9844 1.2541 1.6668 1.9302 2.2815 2.3165 3.0515 3.2329 3.7250 3.8376 4.3141 4.3695 5.7812 5.9922 7.1188 7.2389 7.6110 7.6143 9.9853 10.0052 k = 0.1786 0.1031 0.3165 ( 5078 PWs) bands (ev): -8.8510 -8.8424 -6.5566 -6.5500 -4.0218 -3.9990 0.9554 1.2333 1.6014 1.8496 2.2657 2.2877 2.9953 3.1885 3.6819 3.7948 4.2718 4.3259 5.8358 6.0486 7.1770 7.2980 7.6784 7.6826 9.9249 9.9451 k = 0.1905 0.1100 0.3165 ( 5070 PWs) bands (ev): -8.8260 -8.8170 -6.5358 -6.5290 -4.0589 -4.0352 0.9230 1.2016 1.5422 1.7689 2.2509 2.2616 2.9418 3.1480 3.6393 3.7539 4.2294 4.2821 5.8888 6.1023 7.2322 7.3548 7.7359 7.7427 9.8669 9.8873 k = 0.2024 0.1168 0.3165 ( 5068 PWs) bands (ev): -8.7999 -8.7905 -6.5142 -6.5070 -4.0979 -4.0734 0.8867 1.1570 1.4918 1.6900 2.2365 2.2380 2.8917 3.1121 3.5971 3.7146 4.1873 4.2385 5.9399 6.1534 7.2836 7.4091 7.7821 7.7931 9.8123 9.8325 k = 0.2143 0.1237 0.3165 ( 5072 PWs) bands (ev): -8.7726 -8.7628 -6.4916 -6.4843 -4.1385 -4.1134 0.8463 1.0996 1.4508 1.6143 2.2167 2.2218 2.8455 3.0810 3.5556 3.6770 4.1457 4.1955 5.9887 6.2016 7.3303 7.4600 7.8162 7.8331 9.7612 9.7812 k = 0.2262 0.1306 0.3165 ( 5070 PWs) bands (ev): -8.7443 -8.7342 -6.4683 -6.4607 -4.1806 -4.1550 0.8014 1.0316 1.4176 1.5429 2.1973 2.2066 2.8038 3.0545 3.5149 3.6411 4.1049 4.1534 6.0348 6.2468 7.3713 7.5071 7.8380 7.8627 9.7138 9.7335 k = 0.2381 0.1375 0.3165 ( 5060 PWs) bands (ev): -8.7151 -8.7047 -6.4442 -6.4365 -4.2242 -4.1982 0.7520 0.9562 1.3897 1.4768 2.1792 2.1908 2.7666 3.0324 3.4756 3.6071 4.0652 4.1123 6.0778 6.2889 7.4053 7.5492 7.8484 7.8827 9.6701 9.6892 k = 0.2500 0.1443 0.3165 ( 5060 PWs) bands (ev): -8.6852 -8.6745 -6.4196 -6.4117 -4.2689 -4.2427 0.6982 0.8763 1.3651 1.4165 2.1622 2.1743 2.7341 3.0140 3.4384 3.5753 4.0268 4.0727 6.1174 6.3277 7.4310 7.5848 7.8493 7.8947 9.6299 9.6483 k = 0.2619 0.1512 0.3165 ( 5074 PWs) bands (ev): -8.6546 -8.6437 -6.3945 -6.3865 -4.3147 -4.2884 0.6403 0.7940 1.3423 1.3623 2.1459 2.1570 2.7061 2.9982 3.4041 3.5460 3.9898 4.0347 6.1535 6.3631 7.4469 7.6117 7.8441 7.9010 9.5930 9.6106 k = 0.2738 0.1581 0.3165 ( 5076 PWs) bands (ev): -8.6235 -8.6125 -6.3689 -6.3609 -4.3612 -4.3350 0.5791 0.7110 1.3141 1.3205 2.1299 2.1393 2.6823 2.9838 3.3738 3.5196 3.9545 3.9984 6.1858 6.3948 7.4517 7.6262 7.8378 7.9042 9.5591 9.5758 k = 0.2857 0.1650 0.3165 ( 5080 PWs) bands (ev): -8.5921 -8.5809 -6.3431 -6.3351 -4.4083 -4.3823 0.5153 0.6284 1.2716 1.2993 2.1141 2.1212 2.6622 2.9692 3.3487 3.4963 3.9210 3.9641 6.2140 6.4227 7.4448 7.6243 7.8360 7.9067 9.5280 9.5438 k = 0.2976 0.1718 0.3165 ( 5080 PWs) bands (ev): -8.5604 -8.5492 -6.3171 -6.3092 -4.4558 -4.4301 0.4499 0.5470 1.2344 1.2785 2.0984 2.1031 2.6453 2.9531 3.3300 3.4767 3.8894 3.9318 6.2382 6.4467 7.4265 7.6051 7.8415 7.9099 9.4994 9.5142 k = 0.3095 0.1787 0.3165 ( 5064 PWs) bands (ev): -8.5288 -8.5176 -6.2911 -6.2833 -4.5032 -4.4780 0.3840 0.4675 1.2018 1.2582 2.0829 2.0852 2.6308 2.9342 3.3183 3.4608 3.8600 3.9018 6.2581 6.4665 7.3981 7.5720 7.8528 7.9147 9.4729 9.4868 k = 0.3214 0.1856 0.3165 ( 5056 PWs) bands (ev): -8.4973 -8.4862 -6.2653 -6.2575 -4.5505 -4.5259 0.3184 0.3905 1.1734 1.2382 2.0677 2.0677 2.6181 2.9120 3.3138 3.4488 3.8327 3.8741 6.2739 6.4819 7.3619 7.5299 7.8668 7.9208 9.4484 9.4613 k = 0.3333 0.1925 0.3165 ( 5044 PWs) bands (ev): -8.4662 -8.4553 -6.2396 -6.2321 -4.5972 -4.5733 0.2539 0.3164 1.1486 1.2188 2.0508 2.0530 2.6066 2.8867 3.3157 3.4408 3.8079 3.8489 6.2855 6.4927 7.3203 7.4826 7.8816 7.9278 9.4256 9.4376 k = 0.3452 0.1993 0.3165 ( 5052 PWs) bands (ev): -8.4357 -8.4251 -6.2144 -6.2072 -4.6430 -4.6201 0.1913 0.2457 1.1272 1.2000 2.0349 2.0389 2.5958 2.8587 3.3231 3.4365 3.7856 3.8262 6.2929 6.4985 7.2759 7.4330 7.8959 7.9353 9.4043 9.4153 k = 0.3571 0.2062 0.3165 ( 5052 PWs) bands (ev): -8.4061 -8.3958 -6.1898 -6.1828 -4.6877 -4.6658 0.1313 0.1787 1.1086 1.1819 2.0200 2.0255 2.5854 2.8289 3.3346 3.4355 3.7661 3.8063 6.2965 6.4990 7.2312 7.3831 7.9091 7.9427 9.3844 9.3945 k = 0.3690 0.2131 0.3165 ( 5056 PWs) bands (ev): -8.3775 -8.3676 -6.1659 -6.1593 -4.7308 -4.7101 0.0744 0.1158 1.0927 1.1646 2.0064 2.0132 2.5753 2.7982 3.3487 3.4372 3.7496 3.7893 6.2965 6.4940 7.1882 7.3344 7.9211 7.9498 9.3658 9.3750 k = 0.3810 0.2199 0.3165 ( 5056 PWs) bands (ev): -8.3502 -8.3408 -6.1429 -6.1368 -4.7720 -4.7526 0.0212 0.0572 1.0792 1.1483 1.9940 2.0018 2.5656 2.7673 3.3642 3.4409 3.7362 3.7752 6.2933 6.4834 7.1488 7.2882 7.9318 7.9564 9.3486 9.3569 k = 0.3929 0.2268 0.3165 ( 5052 PWs) bands (ev): -8.3244 -8.3156 -6.1211 -6.1154 -4.8110 -4.7930 -0.0280 0.0032 1.0679 1.1328 1.9830 1.9914 2.5564 2.7368 3.3800 3.4457 3.7263 3.7641 6.2875 6.4676 7.1141 7.2450 7.9413 7.9622 9.3327 9.3400 k = 0.4048 0.2337 0.3165 ( 5050 PWs) bands (ev): -8.3004 -8.2923 -6.1005 -6.0954 -4.8472 -4.8308 -0.0729 -0.0459 1.0586 1.1184 1.9734 1.9822 2.5479 2.7073 3.3950 3.4507 3.7199 3.7559 6.2798 6.4469 7.0851 7.2057 7.9496 7.9674 9.3181 9.3246 k = 0.4167 0.2406 0.3165 ( 5036 PWs) bands (ev): -8.2785 -8.2712 -6.0816 -6.0770 -4.8803 -4.8656 -0.1129 -0.0899 1.0512 1.1051 1.9653 1.9740 2.5406 2.6792 3.4087 3.4552 3.7169 3.7506 6.2711 6.4226 7.0619 7.1703 7.9568 7.9718 9.3049 9.3106 k = 0.4286 0.2474 0.3165 ( 5028 PWs) bands (ev): -8.2588 -8.2523 -6.0644 -6.0605 -4.9100 -4.8971 -0.1480 -0.1287 1.0455 1.0928 1.9585 1.9669 2.5346 2.6529 3.4206 3.4587 3.7170 3.7475 6.2623 6.3958 7.0443 7.1391 7.9630 7.9755 9.2933 9.2981 k = 0.4405 0.2543 0.3165 ( 5028 PWs) bands (ev): -8.2417 -8.2361 -6.0493 -6.0460 -4.9357 -4.9248 -0.1779 -0.1620 1.0416 1.0817 1.9531 1.9608 2.5305 2.6286 3.4305 3.4610 3.7196 3.7463 6.2545 6.3680 7.0320 7.1119 7.9683 7.9784 9.2833 9.2873 k = 0.4524 0.2612 0.3165 ( 5024 PWs) bands (ev): -8.2272 -8.2227 -6.0365 -6.0338 -4.9572 -4.9483 -0.2023 -0.1898 1.0392 1.0718 1.9490 1.9556 2.5284 2.6066 3.4385 3.4620 3.7240 3.7462 6.2486 6.3408 7.0242 7.0887 7.9727 7.9806 9.2751 9.2782 k = 0.4643 0.2681 0.3165 ( 5032 PWs) bands (ev): -8.2156 -8.2122 -6.0261 -6.0241 -4.9741 -4.9673 -0.2211 -0.2118 1.0384 1.0631 1.9462 1.9514 2.5286 2.5872 3.4448 3.4619 3.7293 3.7464 6.2456 6.3155 7.0206 7.0691 7.9762 7.9821 9.2686 9.2710 k = 0.4762 0.2749 0.3165 ( 5030 PWs) bands (ev): -8.2070 -8.2047 -6.0185 -6.0171 -4.9860 -4.9815 -0.2342 -0.2281 1.0391 1.0557 1.9445 1.9481 2.5314 2.5704 3.4498 3.4609 3.7347 3.7463 6.2463 6.2932 7.0206 7.0530 7.9790 7.9829 9.2641 9.2656 k = 0.4881 0.2818 0.3165 ( 5026 PWs) bands (ev): -8.2016 -8.2004 -6.0137 -6.0130 -4.9928 -4.9905 -0.2415 -0.2385 1.0412 1.0495 1.9439 1.9458 2.5369 2.5563 3.4537 3.4592 3.7394 3.7452 6.2512 6.2747 7.0240 7.0402 7.9810 7.9830 9.2615 9.2622 k = 0.5000 0.2887 0.3165 ( 5036 PWs) bands (ev): -8.1994 -8.1994 -6.0119 -6.0119 -4.9944 -4.9944 -0.2429 -0.2429 1.0447 1.0447 1.9444 1.9444 2.5452 2.5452 3.4568 3.4568 3.7429 3.7429 6.2606 6.2606 7.0305 7.0305 7.9824 7.9824 9.2608 9.2608 k = 0.5000 0.2887 0.3165 ( 5036 PWs) bands (ev): -8.1994 -8.1994 -6.0119 -6.0119 -4.9944 -4.9944 -0.2429 -0.2429 1.0447 1.0447 1.9444 1.9444 2.5452 2.5452 3.4568 3.4568 3.7429 3.7429 6.2606 6.2606 7.0305 7.0305 7.9824 7.9824 9.2608 9.2608 k = 0.4933 0.3002 0.3165 ( 5032 PWs) bands (ev): -8.1995 -8.1985 -6.0118 -6.0110 -4.9958 -4.9939 -0.2425 -0.2416 1.0280 1.0533 1.9020 1.9638 2.5430 2.5731 3.4452 3.4712 3.7354 3.7505 6.2525 6.2679 7.0269 7.0360 7.9669 7.9917 9.2621 9.2683 k = 0.4867 0.3118 0.3165 ( 5032 PWs) bands (ev): -8.1988 -8.1966 -6.0107 -6.0091 -4.9981 -4.9945 -0.2403 -0.2384 1.0036 1.0534 1.8443 1.9567 2.5695 2.6194 3.4363 3.4884 3.7278 3.7581 6.2436 6.2743 7.0250 7.0433 7.9457 7.9949 9.2722 9.2844 k = 0.4800 0.3233 0.3165 ( 5040 PWs) bands (ev): -8.1972 -8.1940 -6.0086 -6.0062 -5.0015 -4.9960 -0.2363 -0.2335 0.9725 1.0448 1.7783 1.9268 2.6203 2.6773 3.4301 3.5086 3.7204 3.7657 6.2339 6.2794 7.0245 7.0519 7.9195 7.9924 9.2909 9.3090 k = 0.4733 0.3349 0.3165 ( 5036 PWs) bands (ev): -8.1948 -8.1906 -6.0056 -6.0024 -5.0058 -4.9985 -0.2305 -0.2268 0.9353 1.0277 1.7089 1.8809 2.6874 2.7422 3.4267 3.5318 3.7132 3.7736 6.2234 6.2830 7.0250 7.0613 7.8893 7.9848 9.3182 9.3421 k = 0.4667 0.3464 0.3165 ( 5042 PWs) bands (ev): -8.1916 -8.1863 -6.0016 -5.9977 -5.0110 -5.0020 -0.2231 -0.2184 0.8930 1.0023 1.6388 1.8252 2.7628 2.8120 3.4260 3.5584 3.7063 3.7816 6.2119 6.2848 7.0257 7.0705 7.8566 7.9729 9.3540 9.3834 k = 0.4600 0.3580 0.3165 ( 5042 PWs) bands (ev): -8.1876 -8.1814 -5.9968 -5.9921 -5.0172 -5.0065 -0.2140 -0.2083 0.8466 0.9694 1.5698 1.7635 2.8392 2.8866 3.4281 3.5883 3.6999 3.7902 6.1991 6.2842 7.0261 7.0784 7.8229 7.9576 9.3981 9.4327 k = 0.4533 0.3695 0.3165 ( 5048 PWs) bands (ev): -8.1830 -8.1757 -5.9910 -5.9856 -5.0243 -5.0119 -0.2034 -0.1966 0.7972 0.9300 1.5025 1.6983 2.9108 2.9672 3.4332 3.6219 3.6942 3.7993 6.1847 6.2810 7.0255 7.0841 7.7897 7.9397 9.4503 9.4898 k = 0.4467 0.3811 0.3165 ( 5056 PWs) bands (ev): -8.1776 -8.1694 -5.9845 -5.9783 -5.0323 -5.0183 -0.1913 -0.1833 0.7456 0.8854 1.4371 1.6308 2.9757 3.0519 3.4411 3.6591 3.6892 3.8093 6.1687 6.2748 7.0235 7.0864 7.7585 7.9198 9.5103 9.5542 k = 0.4400 0.3926 0.3165 ( 5052 PWs) bands (ev): -8.1717 -8.1625 -5.9771 -5.9702 -5.0412 -5.0256 -0.1778 -0.1685 0.6928 0.8370 1.3737 1.5620 3.0343 3.1373 3.4521 3.6851 3.6998 3.8204 6.1506 6.2652 7.0198 7.0849 7.7302 7.8983 9.5780 9.6256 k = 0.4333 0.4041 0.3165 ( 5052 PWs) bands (ev): -8.1652 -8.1551 -5.9691 -5.9615 -5.0508 -5.0338 -0.1631 -0.1524 0.6398 0.7864 1.3117 1.4926 3.0872 3.2207 3.4662 3.6820 3.7435 3.8328 6.1304 6.2519 7.0143 7.0795 7.7052 7.8754 9.6531 9.7035 k = 0.4267 0.4157 0.3165 ( 5052 PWs) bands (ev): -8.1583 -8.1474 -5.9604 -5.9521 -5.0612 -5.0428 -0.1474 -0.1351 0.5874 0.7351 1.2511 1.4231 3.1347 3.2995 3.4839 3.6800 3.7895 3.8471 6.1081 6.2348 7.0071 7.0707 7.6834 7.8511 9.7353 9.7873 k = 0.4200 0.4272 0.3165 ( 5042 PWs) bands (ev): -8.1510 -8.1392 -5.9511 -5.9422 -5.0723 -5.0525 -0.1309 -0.1169 0.5364 0.6843 1.1916 1.3538 3.1772 3.3710 3.5059 3.6793 3.8365 3.8640 6.0837 6.2141 6.9984 7.0595 7.6642 7.8252 9.8243 9.8766 k = 0.4133 0.4388 0.3165 ( 5034 PWs) bands (ev): -8.1435 -8.1309 -5.9414 -5.9319 -5.0839 -5.0630 -0.1139 -0.0978 0.4874 0.6356 1.1331 1.2853 3.2152 3.4317 3.5338 3.6800 3.8784 3.8890 6.0576 6.1900 6.9885 7.0469 7.6467 7.7979 9.9200 9.9708 k = 0.4067 0.4503 0.3165 ( 5046 PWs) bands (ev): -8.1358 -8.1224 -5.9314 -5.9213 -5.0961 -5.0740 -0.0968 -0.0783 0.4412 0.5900 1.0757 1.2179 3.2493 3.4788 3.5681 3.6824 3.9036 3.9331 6.0300 6.1635 6.9777 7.0341 7.6300 7.7690 10.0219 10.0696 k = 0.4000 0.4619 0.3165 ( 5042 PWs) bands (ev): -8.1280 -8.1139 -5.9211 -5.9105 -5.1085 -5.0854 -0.0802 -0.0588 0.3983 0.5489 1.0195 1.1522 3.2801 3.5143 3.6040 3.6874 3.9300 3.9774 6.0014 6.1354 6.9664 7.0216 7.6136 7.7391 10.1298 10.1724 k = 0.3933 0.4734 0.3165 ( 5042 PWs) bands (ev): -8.1203 -8.1056 -5.9108 -5.8997 -5.1211 -5.0972 -0.0644 -0.0398 0.3596 0.5131 0.9646 1.0888 3.3080 3.5434 3.6337 3.6968 3.9597 4.0187 5.9725 6.1072 6.9547 7.0100 7.5973 7.7087 10.2432 10.2792 k = 0.3867 0.4850 0.3165 ( 5036 PWs) bands (ev): -8.1128 -8.0975 -5.9005 -5.8890 -5.1336 -5.1090 -0.0503 -0.0221 0.3255 0.4840 0.9115 1.0282 3.3336 3.5694 3.6526 3.7113 3.9917 4.0557 5.9437 6.0803 6.9429 6.9991 7.5810 7.6785 10.3612 10.3898 k = 0.3800 0.4965 0.3165 ( 5036 PWs) bands (ev): -8.1057 -8.0898 -5.8906 -5.8786 -5.1459 -5.1206 -0.0382 -0.0064 0.2968 0.4623 0.8603 0.9711 3.3570 3.5938 3.6629 3.7277 4.0243 4.0878 5.9158 6.0559 6.9309 6.9891 7.5653 7.6494 10.4820 10.5043 k = 0.3733 0.5081 0.3165 ( 5048 PWs) bands (ev): -8.0990 -8.0827 -5.8811 -5.8689 -5.1576 -5.1318 -0.0287 0.0060 0.2742 0.4486 0.8113 0.9185 3.3783 3.6172 3.6688 3.7418 4.0556 4.1143 5.8896 6.0351 6.9188 6.9798 7.5506 7.6224 10.6022 10.6233 k = 0.3667 0.5196 0.3165 ( 5044 PWs) bands (ev): -8.0929 -8.0762 -5.8724 -5.8598 -5.1684 -5.1423 -0.0218 0.0144 0.2581 0.4431 0.7650 0.8714 3.3975 3.6397 3.6726 3.7519 4.0838 4.1351 5.8659 6.0185 6.9068 6.9712 7.5373 7.5984 10.7180 10.7455 k = 0.3600 0.5312 0.3165 ( 5044 PWs) bands (ev): -8.0876 -8.0706 -5.8647 -5.8519 -5.1781 -5.1517 -0.0172 0.0183 0.2484 0.4452 0.7218 0.8308 3.4143 3.6613 3.6752 3.7576 4.1075 4.1504 5.8457 6.0062 6.8951 6.9634 7.5261 7.5783 10.8269 10.8645 k = 0.3533 0.5427 0.3165 ( 5028 PWs) bands (ev): -8.0833 -8.0660 -5.8582 -5.8452 -5.1863 -5.1596 -0.0143 0.0182 0.2440 0.4536 0.6825 0.7980 3.4285 3.6768 3.6819 3.7588 4.1259 4.1607 5.8295 5.9980 6.8843 6.9566 7.5172 7.5627 10.9243 10.9701 k = 0.3467 0.5543 0.3165 ( 5024 PWs) bands (ev): -8.0799 -8.0625 -5.8532 -5.8402 -5.1925 -5.1657 -0.0123 0.0154 0.2431 0.4659 0.6489 0.7740 3.4394 3.6777 3.7011 3.7555 4.1386 4.1669 5.8179 5.9931 6.8753 6.9511 7.5107 7.5517 11.0022 11.0486 k = 0.3400 0.5658 0.3165 ( 5012 PWs) bands (ev): -8.0779 -8.0603 -5.8501 -5.8369 -5.1965 -5.1697 -0.0109 0.0120 0.2435 0.4780 0.6244 0.7594 3.4464 3.6782 3.7187 3.7476 4.1456 4.1700 5.8110 5.9909 6.8691 6.9474 7.5068 7.5454 11.0518 11.0920 k = 0.3333 0.5774 0.3165 ( 4998 PWs) bands (ev): -8.0771 -8.0595 -5.8490 -5.8358 -5.1979 -5.1711 -0.0103 0.0103 0.2439 0.4834 0.6149 0.7546 3.4489 3.6783 3.7328 3.7368 4.1477 4.1709 5.8088 5.9904 6.8668 6.9460 7.5055 7.5434 11.0680 11.1048 k = 0.3333 0.5774 0.3165 ( 4998 PWs) bands (ev): -8.0771 -8.0595 -5.8490 -5.8358 -5.1979 -5.1711 -0.0103 0.0103 0.2439 0.4834 0.6149 0.7546 3.4489 3.6783 3.7328 3.7368 4.1477 4.1709 5.8088 5.9904 6.8668 6.9460 7.5055 7.5434 11.0680 11.1048 k = 0.3265 0.5656 0.3165 ( 5012 PWs) bands (ev): -8.0779 -8.0604 -5.8502 -5.8370 -5.1964 -5.1695 -0.0110 0.0126 0.2434 0.4777 0.6247 0.7595 3.4461 3.6781 3.7173 3.7489 4.1461 4.1701 5.8110 5.9907 6.8695 6.9476 7.5068 7.5453 11.0541 11.0926 k = 0.3197 0.5538 0.3165 ( 5012 PWs) bands (ev): -8.0804 -8.0629 -5.8538 -5.8408 -5.1916 -5.1648 -0.0121 0.0192 0.2422 0.4647 0.6498 0.7733 3.4378 3.6756 3.6974 3.7601 4.1425 4.1677 5.8172 5.9911 6.8782 6.9528 7.5108 7.5504 11.0184 11.0578 k = 0.3129 0.5420 0.3165 ( 5024 PWs) bands (ev): -8.0847 -8.0674 -5.8600 -5.8471 -5.1834 -5.1566 -0.0124 0.0294 0.2410 0.4506 0.6838 0.7951 3.4239 3.6600 3.6858 3.7680 4.1383 4.1643 5.8268 5.9913 6.8932 6.9621 7.5171 7.5583 10.9675 11.0048 k = 0.3061 0.5302 0.3165 ( 5032 PWs) bands (ev): -8.0909 -8.0738 -5.8686 -5.8559 -5.1718 -5.1449 -0.0109 0.0428 0.2407 0.4387 0.7229 0.8236 3.4050 3.6305 3.6832 3.7722 4.1345 4.1605 5.8393 5.9911 6.9147 6.9757 7.5256 7.5683 10.9058 10.9386 k = 0.2993 0.5184 0.3165 ( 5040 PWs) bands (ev): -8.0990 -8.0822 -5.8796 -5.8672 -5.1567 -5.1298 -0.0071 0.0591 0.2426 0.4307 0.7655 0.8576 3.3818 3.5958 3.6810 3.7721 4.1320 4.1569 5.8542 5.9906 6.9424 6.9938 7.5359 7.5801 10.8367 10.8641 k = 0.2925 0.5067 0.3165 ( 5040 PWs) bands (ev): -8.1092 -8.0926 -5.8928 -5.8807 -5.1383 -5.1113 -0.0008 0.0778 0.2477 0.4273 0.8104 0.8960 3.3551 3.5578 3.6773 3.7674 4.1312 4.1542 5.8709 5.9902 6.9753 7.0166 7.5478 7.5934 10.7631 10.7852 k = 0.2857 0.4949 0.3165 ( 5038 PWs) bands (ev): -8.1214 -8.1052 -5.9081 -5.8963 -5.1166 -5.0896 0.0082 0.0987 0.2570 0.4288 0.8571 0.9381 3.3260 3.5176 3.6713 3.7578 4.1323 4.1529 5.8890 5.9902 7.0123 7.0446 7.5611 7.6079 10.6870 10.7046 k = 0.2789 0.4831 0.3165 ( 5046 PWs) bands (ev): -8.1357 -8.1198 -5.9251 -5.9138 -5.0919 -5.0648 0.0200 0.1214 0.2713 0.4354 0.9050 0.9832 3.2953 3.4759 3.6624 3.7435 4.1351 4.1536 5.9080 5.9912 7.0510 7.0789 7.5755 7.6234 10.6102 10.6242 k = 0.2721 0.4713 0.3165 ( 5046 PWs) bands (ev): -8.1520 -8.1364 -5.9438 -5.9329 -5.0644 -5.0371 0.0348 0.1456 0.2911 0.4470 0.9537 1.0307 3.2637 3.4337 3.6506 3.7246 4.1393 4.1566 5.9274 5.9934 7.0892 7.1204 7.5909 7.6399 10.5339 10.5453 k = 0.2653 0.4595 0.3165 ( 5056 PWs) bands (ev): -8.1704 -8.1551 -5.9640 -5.9535 -5.0341 -5.0068 0.0527 0.1714 0.3166 0.4633 1.0031 1.0802 3.2320 3.3916 3.6359 3.7017 4.1446 4.1621 5.9466 5.9973 7.1268 7.1678 7.6071 7.6573 10.4590 10.4688 k = 0.2585 0.4477 0.3165 ( 5058 PWs) bands (ev): -8.1906 -8.1756 -5.9853 -5.9752 -5.0014 -4.9740 0.0737 0.1990 0.3473 0.4844 1.0527 1.1314 3.2007 3.3502 3.6185 3.6753 4.1508 4.1697 5.9646 6.0034 7.1649 7.2188 7.6240 7.6757 10.3863 10.3953 k = 0.2517 0.4360 0.3165 ( 5054 PWs) bands (ev): -8.2126 -8.1979 -6.0078 -5.9981 -4.9664 -4.9389 0.0980 0.2291 0.3828 0.5101 1.1024 1.1838 3.1701 3.3104 3.5990 3.6462 4.1579 4.1790 5.9800 6.0126 7.2037 7.2718 7.6412 7.6953 10.3164 10.3254 k = 0.2449 0.4242 0.3165 ( 5054 PWs) bands (ev): -8.2364 -8.2219 -6.0312 -6.0218 -4.9294 -4.9017 0.1255 0.2621 0.4219 0.5404 1.1519 1.2373 3.1407 3.2728 3.5777 3.6150 4.1660 4.1895 5.9919 6.0251 7.2430 7.3256 7.6585 7.7161 10.2498 10.2595 k = 0.2381 0.4124 0.3165 ( 5050 PWs) bands (ev): -8.2617 -8.2475 -6.0555 -6.0464 -4.8904 -4.8626 0.1561 0.2986 0.4637 0.5753 1.2009 1.2916 3.1123 3.2381 3.5548 3.5831 4.1749 4.2009 6.0008 6.0395 7.2825 7.3796 7.6757 7.7383 10.1869 10.1977 k = 0.2313 0.4006 0.3165 ( 5054 PWs) bands (ev): -8.2884 -8.2744 -6.0805 -6.0715 -4.8498 -4.8218 0.1897 0.3388 0.5072 0.6152 1.2493 1.3466 3.0850 3.2070 3.5295 3.5527 4.1845 4.2128 6.0080 6.0541 7.3217 7.4327 7.6926 7.7619 10.1280 10.1404 k = 0.2245 0.3888 0.3165 ( 5060 PWs) bands (ev): -8.3164 -8.3027 -6.1060 -6.0973 -4.8077 -4.7796 0.2263 0.3830 0.5513 0.6602 1.2967 1.4020 3.0586 3.1805 3.5000 3.5267 4.1946 4.2251 6.0138 6.0677 7.3600 7.4843 7.7089 7.7870 10.0735 10.0879 k = 0.2177 0.3770 0.3165 ( 5064 PWs) bands (ev): -8.3456 -8.3320 -6.1321 -6.1234 -4.7642 -4.7360 0.2656 0.4315 0.5954 0.7103 1.3431 1.4577 3.0328 3.1590 3.4673 3.5057 4.2051 4.2376 6.0183 6.0793 7.3971 7.5334 7.7244 7.8132 10.0237 10.0404 k = 0.2109 0.3653 0.3165 ( 5064 PWs) bands (ev): -8.3756 -8.3622 -6.1586 -6.1499 -4.7197 -4.6914 0.3073 0.4842 0.6391 0.7653 1.3881 1.5135 3.0077 3.1432 3.4339 3.4884 4.2158 4.2503 6.0213 6.0888 7.4324 7.5793 7.7390 7.8403 9.9788 9.9979 k = 0.2041 0.3535 0.3165 ( 5054 PWs) bands (ev): -8.4064 -8.3932 -6.1853 -6.1767 -4.6742 -4.6458 0.3512 0.5410 0.6825 0.8246 1.4316 1.5693 2.9834 3.1329 3.4011 3.4746 4.2266 4.2632 6.0225 6.0957 7.4652 7.6209 7.7525 7.8678 9.9391 9.9608 k = 0.1973 0.3417 0.3165 ( 5054 PWs) bands (ev): -8.4378 -8.4248 -6.2122 -6.2037 -4.6280 -4.5996 0.3968 0.6018 0.7257 0.8875 1.4736 1.6248 2.9603 3.1283 3.3700 3.4646 4.2373 4.2762 6.0217 6.0999 7.4949 7.6572 7.7649 7.8951 9.9047 9.9291 k = 0.1905 0.3299 0.3165 ( 5066 PWs) bands (ev): -8.4696 -8.4568 -6.2393 -6.2307 -4.5814 -4.5529 0.4437 0.6664 0.7691 0.9535 1.5138 1.6800 2.9389 3.1288 3.3413 3.4585 4.2480 4.2893 6.0187 6.1013 7.5207 7.6870 7.7764 7.9215 9.8761 9.9030 k = 0.1837 0.3181 0.3165 ( 5070 PWs) bands (ev): -8.5017 -8.4891 -6.2663 -6.2578 -4.5344 -4.5059 0.4914 0.7343 0.8131 1.0219 1.5524 1.7346 2.9197 3.1340 3.3160 3.4568 4.2586 4.3025 6.0132 6.0999 7.5417 7.7093 7.7869 7.9461 9.8532 9.8825 k = 0.1769 0.3063 0.3165 ( 5062 PWs) bands (ev): -8.5339 -8.5215 -6.2933 -6.2848 -4.4873 -4.4589 0.5396 0.8041 0.8587 1.0922 1.5895 1.7883 2.9032 3.1432 3.2952 3.4596 4.2691 4.3160 6.0052 6.0959 7.5567 7.7234 7.7961 7.9678 9.8364 9.8677 k = 0.1701 0.2946 0.3165 ( 5064 PWs) bands (ev): -8.5660 -8.5538 -6.3201 -6.3117 -4.4403 -4.4120 0.5875 0.8714 0.9101 1.1640 1.6254 1.8410 2.8897 3.1549 3.2806 3.4670 4.2794 4.3297 5.9946 6.0892 7.5650 7.7296 7.8030 7.9854 9.8259 9.8587 k = 0.1633 0.2828 0.3165 ( 5066 PWs) bands (ev): -8.5979 -8.5860 -6.3466 -6.3382 -4.3935 -4.3655 0.6347 0.9275 0.9757 1.2367 1.6605 1.8924 2.8799 3.1667 3.2748 3.4790 4.2895 4.3437 5.9814 6.0799 7.5654 7.7289 7.8056 7.9978 9.8216 9.8555 k = 0.1565 0.2710 0.3165 ( 5062 PWs) bands (ev): -8.6294 -8.6178 -6.3728 -6.3645 -4.3473 -4.3194 0.6806 0.9747 1.0523 1.3096 1.6956 1.9421 2.8742 3.1757 3.2807 3.4956 4.2996 4.3580 5.9655 6.0683 7.5573 7.7222 7.8023 8.0039 9.8238 9.8581 k = 0.1497 0.2592 0.3165 ( 5058 PWs) bands (ev): -8.6605 -8.6492 -6.3985 -6.3904 -4.3017 -4.2742 0.7249 1.0188 1.1332 1.3823 1.7317 1.9899 2.8731 3.1811 3.2993 3.5167 4.3096 4.3728 5.9470 6.0544 7.5405 7.7096 7.7919 8.0024 9.8324 9.8666 k = 0.1429 0.2474 0.3165 ( 5066 PWs) bands (ev): -8.6909 -8.6799 -6.4237 -6.4157 -4.2570 -4.2299 0.7671 1.0612 1.2157 1.4542 1.7699 2.0354 2.8771 3.1854 3.3281 3.5421 4.3197 4.3881 5.9260 6.0383 7.5149 7.6913 7.7733 7.9924 9.8475 9.8809 k = 0.1361 0.2357 0.3165 ( 5062 PWs) bands (ev): -8.7206 -8.7100 -6.4483 -6.4405 -4.2133 -4.1867 0.8069 1.1015 1.2983 1.5253 1.8113 2.0786 2.8868 3.1911 3.3642 3.5715 4.3300 4.4040 5.9023 6.0201 7.4810 7.6671 7.7459 7.9733 9.8690 9.9010 k = 0.1293 0.2239 0.3165 ( 5066 PWs) bands (ev): -8.7495 -8.7392 -6.4722 -6.4646 -4.1708 -4.1447 0.8443 1.1390 1.3796 1.5958 1.8566 2.1193 2.9026 3.1999 3.4057 3.6047 4.3404 4.4206 5.8762 5.9997 7.4393 7.6368 7.7094 7.9446 9.8967 9.9270 k = 0.1224 0.2121 0.3165 ( 5086 PWs) bands (ev): -8.7774 -8.7676 -6.4954 -6.4880 -4.1297 -4.1043 0.8792 1.1730 1.4580 1.6668 1.9061 2.1577 2.9247 3.2126 3.4514 3.6414 4.3513 4.4380 5.8476 5.9771 7.3907 7.6006 7.6638 7.9061 9.9305 9.9588 k = 0.1156 0.2003 0.3165 ( 5080 PWs) bands (ev): -8.8043 -8.7949 -6.5177 -6.5106 -4.0901 -4.0654 0.9116 1.2024 1.5323 1.7399 1.9588 2.1940 2.9534 3.2297 3.5001 3.6814 4.3627 4.4562 5.8165 5.9523 7.3362 7.5583 7.6096 7.8580 9.9703 9.9963 k = 0.1088 0.1885 0.3165 ( 5080 PWs) bands (ev): -8.8301 -8.8211 -6.5391 -6.5322 -4.0521 -4.0282 0.9415 1.2268 1.6019 1.8160 2.0132 2.2290 2.9885 3.2512 3.5514 3.7243 4.3750 4.4754 5.7830 5.9250 7.2766 7.5098 7.5483 7.8007 10.0158 10.0396 k = 0.1020 0.1767 0.3165 ( 5080 PWs) bands (ev): -8.8546 -8.8461 -6.5595 -6.5530 -4.0158 -3.9929 0.9691 1.2458 1.6674 1.8948 2.0672 2.2637 3.0295 3.2770 3.6045 3.7700 4.3882 4.4956 5.7469 5.8950 7.2130 7.4525 7.4839 7.7352 10.0668 10.0884 k = 0.0952 0.1650 0.3165 ( 5080 PWs) bands (ev): -8.8779 -8.8698 -6.5789 -6.5727 -3.9815 -3.9596 0.9944 1.2595 1.7296 1.9746 2.1193 2.2994 3.0759 3.3068 3.6592 3.8184 4.4026 4.5169 5.7083 5.8620 7.1464 7.3821 7.4227 7.6625 10.1229 10.1424 k = 0.0884 0.1532 0.3165 ( 5080 PWs) bands (ev): -8.8998 -8.8923 -6.5972 -6.5913 -3.9491 -3.9283 1.0176 1.2685 1.7895 2.0522 2.1693 2.3373 3.1264 3.3401 3.7150 3.8695 4.4185 4.5392 5.6672 5.8255 7.0778 7.3011 7.3646 7.5842 10.1834 10.2010 k = 0.0816 0.1414 0.3165 ( 5080 PWs) bands (ev): -8.9203 -8.9133 -6.6143 -6.6088 -3.9187 -3.8992 1.0388 1.2733 1.8476 2.1220 2.2202 2.3779 3.1796 3.3760 3.7723 3.9234 4.4361 4.5625 5.6235 5.7850 7.0080 7.2141 7.3075 7.5019 10.2455 10.2609 k = 0.0748 0.1296 0.3165 ( 5076 PWs) bands (ev): -8.9394 -8.9329 -6.6302 -6.6252 -3.8905 -3.8723 1.0582 1.2746 1.9036 2.1761 2.2788 2.4210 3.2338 3.4134 3.8315 3.9804 4.4555 4.5865 5.5773 5.7400 6.9380 7.1238 7.2514 7.4178 10.2826 10.2947 k = 0.0680 0.1178 0.3165 ( 5080 PWs) bands (ev): -8.9569 -8.9509 -6.6449 -6.6402 -3.8646 -3.8477 1.0759 1.2731 1.9575 2.2132 2.3460 2.4658 3.2869 3.4505 3.8935 4.0410 4.4768 4.6109 5.5286 5.6899 6.8682 7.0322 7.1970 7.3341 10.2541 10.2700 k = 0.0612 0.1060 0.3165 ( 5080 PWs) bands (ev): -8.9728 -8.9674 -6.6583 -6.6540 -3.8408 -3.8254 1.0921 1.2694 2.0085 2.2390 2.4162 2.5112 3.3370 3.4856 3.9596 4.1056 4.4999 4.6351 5.4774 5.6340 6.7993 6.9409 7.1453 7.2532 10.2125 10.2289 k = 0.0544 0.0943 0.3165 ( 5072 PWs) bands (ev): -8.9872 -8.9824 -6.6703 -6.6665 -3.8194 -3.8055 1.1069 1.2640 2.0561 2.2580 2.4849 2.5564 3.3826 3.5167 4.0310 4.1746 4.5247 4.6586 5.4239 5.5719 6.7319 6.8517 7.0971 7.1775 10.1692 10.1847 k = 0.0476 0.0825 0.3165 ( 5080 PWs) bands (ev): -8.9999 -8.9956 -6.6810 -6.6777 -3.8003 -3.7880 1.1205 1.2573 2.0998 2.2722 2.5498 2.6005 3.4226 3.5422 4.1084 4.2481 4.5507 4.6804 5.3680 5.5033 6.6668 6.7661 7.0530 7.1093 10.1267 10.1408 k = 0.0408 0.0707 0.3165 ( 5072 PWs) bands (ev): -9.0109 -9.0073 -6.6903 -6.6874 -3.7836 -3.7729 1.1331 1.2498 2.1391 2.2827 2.6091 2.6427 3.4563 3.5610 4.1920 4.3255 4.5777 4.6999 5.3097 5.4283 6.6054 6.6858 7.0137 7.0503 10.0865 10.0989 k = 0.0340 0.0589 0.3165 ( 5068 PWs) bands (ev): -9.0202 -9.0172 -6.6982 -6.6957 -3.7692 -3.7603 1.1448 1.2416 2.1738 2.2900 2.6617 2.6820 3.4841 3.5731 4.2810 4.4059 4.6051 4.7162 5.2490 5.3471 6.5492 6.6125 6.9797 7.0012 10.0499 10.0604 k = 0.0272 0.0471 0.3165 ( 5062 PWs) bands (ev): -9.0278 -9.0254 -6.7046 -6.7026 -3.7573 -3.7501 1.1559 1.2329 2.2037 2.2941 2.7066 2.7173 3.5065 3.5789 4.3738 4.4868 4.6332 4.7290 5.1859 5.2607 6.5002 6.5482 6.9512 6.9623 10.0182 10.0267 k = 0.0204 0.0353 0.3165 ( 5062 PWs) bands (ev): -9.0337 -9.0319 -6.7095 -6.7081 -3.7478 -3.7424 1.1664 1.2239 2.2291 2.2952 2.7426 2.7473 3.5245 3.5795 4.4670 4.5634 4.6639 4.7387 5.1206 5.1710 6.4604 6.4946 6.9285 6.9332 9.9926 9.9989 k = 0.0136 0.0236 0.3165 ( 5066 PWs) bands (ev): -9.0378 -9.0366 -6.7130 -6.7120 -3.7408 -3.7372 1.1766 1.2148 2.2499 2.2932 2.7688 2.7703 3.5390 3.5761 4.5546 4.6231 4.7044 4.7483 5.0548 5.0817 6.4318 6.4537 6.9119 6.9133 9.9738 9.9781 k = 0.0068 0.0118 0.3165 ( 5062 PWs) bands (ev): -9.0402 -9.0395 -6.7150 -6.7145 -3.7362 -3.7344 1.1864 1.2055 2.2664 2.2878 2.7847 2.7849 3.5510 3.5697 4.6223 4.6530 4.7556 4.7654 4.9945 5.0027 6.4160 6.4266 6.9017 6.9019 9.9627 9.9649 k = 0.0000 0.0000 0.3165 ( 5070 PWs) bands (ev): -9.0407 -9.0407 -6.7155 -6.7155 -3.7341 -3.7341 1.1960 1.1960 2.2790 2.2790 2.7900 2.7900 3.5612 3.5612 4.6540 4.6540 4.7826 4.7826 4.9645 4.9645 6.4140 6.4140 6.8982 6.8982 9.9597 9.9597 k = 0.5000 0.2887 0.3165 ( 5036 PWs) bands (ev): -8.1994 -8.1994 -6.0119 -6.0119 -4.9944 -4.9944 -0.2429 -0.2429 1.0447 1.0447 1.9444 1.9444 2.5452 2.5452 3.4568 3.4568 3.7429 3.7429 6.2606 6.2606 7.0305 7.0305 7.9824 7.9824 9.2608 9.2608 k = 0.5000 0.2887 0.3028 ( 5038 PWs) bands (ev): -8.1995 -8.1994 -6.0122 -6.0122 -4.9938 -4.9937 -0.2417 -0.2411 1.0426 1.0427 1.9381 1.9423 2.5459 2.5554 3.4524 3.4584 3.7391 3.7432 6.2614 6.2675 7.0312 7.0322 7.9776 7.9786 9.2580 9.2591 k = 0.5000 0.2887 0.2890 ( 5038 PWs) bands (ev): -8.1996 -8.1995 -6.0131 -6.0131 -4.9921 -4.9920 -0.2376 -0.2363 1.0364 1.0367 1.9244 1.9322 2.5570 2.5756 3.4444 3.4572 3.7330 3.7404 6.2691 6.2811 7.0347 7.0368 7.9643 7.9664 9.2503 9.2524 k = 0.5000 0.2887 0.2753 ( 5028 PWs) bands (ev): -8.1998 -8.1997 -6.0146 -6.0146 -4.9894 -4.9892 -0.2305 -0.2286 1.0265 1.0268 1.9048 1.9154 2.5766 2.6039 3.4312 3.4520 3.7273 3.7367 6.2819 6.2991 7.0424 7.0457 7.9433 7.9463 9.2374 9.2405 k = 0.5000 0.2887 0.2615 ( 5034 PWs) bands (ev): -8.2000 -8.2000 -6.0167 -6.0166 -4.9856 -4.9853 -0.2205 -0.2180 1.0129 1.0132 1.8811 1.8937 2.6020 2.6376 3.4114 3.4416 3.7252 3.7353 6.2965 6.3182 7.0564 7.0613 7.9151 7.9191 9.2185 9.2227 k = 0.5000 0.2887 0.2477 ( 5042 PWs) bands (ev): -8.2003 -8.2003 -6.0193 -6.0192 -4.9808 -4.9805 -0.2077 -0.2046 0.9961 0.9962 1.8550 1.8687 2.6299 2.6737 3.3848 3.4255 3.7293 3.7391 6.3091 6.3343 7.0791 7.0863 7.8810 7.8860 9.1934 9.1985 k = 0.5000 0.2887 0.2340 ( 5044 PWs) bands (ev): -8.2007 -8.2006 -6.0223 -6.0222 -4.9752 -4.9749 -0.1922 -0.1885 0.9764 0.9764 1.8278 1.8420 2.6568 2.7086 3.3536 3.4050 3.7408 3.7499 6.3159 6.3435 7.1127 7.1227 7.8421 7.8482 9.1619 9.1680 k = 0.5000 0.2887 0.2202 ( 5052 PWs) bands (ev): -8.2011 -8.2011 -6.0257 -6.0256 -4.9689 -4.9685 -0.1742 -0.1700 0.9540 0.9545 1.8004 1.8147 2.6789 2.7382 3.3221 3.3835 3.7594 3.7680 6.3142 6.3431 7.1582 7.1717 7.8000 7.8072 9.1243 9.1314 k = 0.5000 0.2887 0.2064 ( 5060 PWs) bands (ev): -8.2016 -8.2015 -6.0294 -6.0293 -4.9619 -4.9615 -0.1539 -0.1491 0.9298 0.9306 1.7736 1.7876 2.6923 2.7572 3.2967 3.3656 3.7843 3.7926 6.3028 6.3321 7.2145 7.2318 7.7569 7.7652 9.0815 9.0896 k = 0.5000 0.2887 0.1927 ( 5056 PWs) bands (ev): -8.2021 -8.2020 -6.0333 -6.0332 -4.9544 -4.9540 -0.1314 -0.1261 0.9041 0.9055 1.7478 1.7613 2.6935 2.7605 3.2834 3.3559 3.8144 3.8227 6.2818 6.3110 7.2780 7.2992 7.7160 7.7253 9.0344 9.0438 k = 0.5000 0.2887 0.1789 ( 5056 PWs) bands (ev): -8.2026 -8.2025 -6.0374 -6.0373 -4.9466 -4.9461 -0.1071 -0.1012 0.8776 0.8795 1.7233 1.7361 2.6807 2.7452 3.2865 3.3573 3.8486 3.8572 6.2524 6.2812 7.3411 7.3653 7.6845 7.6940 8.9845 8.9952 k = 0.5000 0.2887 0.1652 ( 5052 PWs) bands (ev): -8.2032 -8.2031 -6.0415 -6.0414 -4.9386 -4.9381 -0.0813 -0.0749 0.8508 0.8533 1.7003 1.7124 2.6542 2.7125 3.3053 3.3705 3.8862 3.8950 6.2164 6.2444 7.3893 7.4126 7.6781 7.6839 8.9330 8.9451 k = 0.5000 0.2887 0.1514 ( 5048 PWs) bands (ev): -8.2037 -8.2036 -6.0456 -6.0455 -4.9306 -4.9301 -0.0543 -0.0475 0.8241 0.8273 1.6790 1.6902 2.6165 2.6670 3.3362 3.3937 3.9261 3.9353 6.1753 6.2026 7.4050 7.4215 7.7110 7.7146 8.8811 8.8950 k = 0.5000 0.2887 0.1376 ( 5046 PWs) bands (ev): -8.2042 -8.2041 -6.0496 -6.0496 -4.9227 -4.9222 -0.0264 -0.0193 0.7982 0.8019 1.6594 1.6697 2.5710 2.6136 3.3747 3.4242 3.9676 3.9772 6.1309 6.1572 7.3886 7.3982 7.7732 7.7863 8.8301 8.8458 k = 0.5000 0.2887 0.1239 ( 5038 PWs) bands (ev): -8.2047 -8.2047 -6.0535 -6.0534 -4.9150 -4.9145 0.0017 0.0091 0.7733 0.7777 1.6415 1.6509 2.5210 2.5565 3.4170 3.4591 4.0099 4.0197 6.0847 6.1098 7.3553 7.3606 7.8539 7.8736 8.7810 8.7989 k = 0.5000 0.2887 0.1101 ( 5046 PWs) bands (ev): -8.2052 -8.2052 -6.0572 -6.0571 -4.9077 -4.9072 0.0296 0.0371 0.7500 0.7548 1.6255 1.6339 2.4695 2.4989 3.4605 3.4959 4.0520 4.0619 6.0382 6.0619 7.3158 7.3187 7.9409 7.9654 8.7347 8.7549 k = 0.5000 0.2887 0.0963 ( 5050 PWs) bands (ev): -8.2057 -8.2056 -6.0605 -6.0605 -4.9009 -4.9005 0.0567 0.0642 0.7286 0.7337 1.6114 1.6188 2.4190 2.4431 3.5031 3.5325 4.0930 4.1029 5.9928 6.0149 7.2754 7.2768 8.0278 8.0560 8.6919 8.7147 k = 0.5000 0.2887 0.0826 ( 5050 PWs) bands (ev): -8.2061 -8.2060 -6.0636 -6.0635 -4.8948 -4.8944 0.0824 0.0896 0.7095 0.7147 1.5991 1.6055 2.3714 2.3910 3.5431 3.5672 4.1320 4.1415 5.9499 5.9699 7.2367 7.2372 8.1104 8.1417 8.6533 8.6787 k = 0.5000 0.2887 0.0688 ( 5048 PWs) bands (ev): -8.2065 -8.2064 -6.0662 -6.0661 -4.8894 -4.8891 0.1059 0.1127 0.6929 0.6980 1.5887 1.5941 2.3285 2.3440 3.5793 3.5987 4.1679 4.1767 5.9108 5.9284 7.2015 7.2016 8.1861 8.2198 8.6193 8.6474 k = 0.5000 0.2887 0.0551 ( 5030 PWs) bands (ev): -8.2068 -8.2067 -6.0684 -6.0683 -4.8848 -4.8846 0.1267 0.1326 0.6792 0.6838 1.5803 1.5846 2.2916 2.3036 3.6107 3.6258 4.1997 4.2073 5.8769 5.8917 7.1709 7.1711 8.2524 8.2875 8.5907 8.6208 k = 0.5000 0.2887 0.0413 ( 5026 PWs) bands (ev): -8.2070 -8.2070 -6.0701 -6.0701 -4.8812 -4.8810 0.1440 0.1488 0.6685 0.6723 1.5738 1.5771 2.2619 2.2707 3.6364 3.6474 4.2261 4.2323 5.8494 5.8610 7.1462 7.1465 8.3079 8.3423 8.5683 8.5986 k = 0.5000 0.2887 0.0275 ( 5022 PWs) bands (ev): -8.2072 -8.2072 -6.0714 -6.0714 -4.8785 -4.8784 0.1571 0.1605 0.6609 0.6637 1.5693 1.5715 2.2403 2.2461 3.6558 3.6630 4.2463 4.2507 5.8295 5.8375 7.1280 7.1283 8.3515 8.3811 8.5536 8.5804 k = 0.5000 0.2887 0.0138 ( 5026 PWs) bands (ev): -8.2073 -8.2073 -6.0722 -6.0722 -4.8769 -4.8769 0.1656 0.1674 0.6567 0.6582 1.5668 1.5679 2.2277 2.2305 3.6683 3.6719 4.2593 4.2615 5.8180 5.8221 7.1170 7.1171 8.3826 8.4005 8.5489 8.5654 k = 0.5000 0.2887-0.0000 ( 5010 PWs) bands (ev): -8.2073 -8.2073 -6.0724 -6.0724 -4.8764 -4.8764 0.1691 0.1691 0.6558 0.6558 1.5663 1.5663 2.2244 2.2244 3.6737 3.6737 4.2644 4.2644 5.8155 5.8155 7.1133 7.1133 8.3999 8.3999 8.5540 8.5540 k = 0.3333 0.5774-0.0000 ( 5052 PWs) bands (ev): -8.0812 -8.0634 -5.8585 -5.8453 -5.2169 -5.1895 0.3790 0.3947 0.6074 0.7906 1.1853 1.1900 2.2414 2.4973 2.5673 2.7102 3.1509 3.2689 7.1275 7.3943 8.2419 8.3989 8.4165 8.5432 10.5768 10.6795 k = 0.3333 0.5774 0.0138 ( 5055 PWs) bands (ev): -8.0811 -8.0634 -5.8585 -5.8452 -5.2168 -5.1894 0.3768 0.3922 0.6052 0.7888 1.1823 1.1851 2.2487 2.5032 2.5722 2.7147 3.1552 3.2726 7.1225 7.3887 8.2352 8.3915 8.4125 8.5381 10.5785 10.6804 k = 0.3333 0.5774 0.0275 ( 5061 PWs) bands (ev): -8.0811 -8.0633 -5.8584 -5.8451 -5.2166 -5.1891 0.3705 0.3851 0.5986 0.7835 1.1706 1.1735 2.2701 2.5206 2.5868 2.7280 3.1678 3.2835 7.1074 7.3723 8.2152 8.3698 8.4007 8.5227 10.5835 10.6832 k = 0.3333 0.5774 0.0413 ( 5049 PWs) bands (ev): -8.0810 -8.0632 -5.8581 -5.8449 -5.2161 -5.1887 0.3601 0.3734 0.5880 0.7748 1.1478 1.1595 2.3044 2.5490 2.6108 2.7499 3.1887 3.3015 7.0824 7.3451 8.1824 8.3344 8.3812 8.4976 10.5917 10.6879 k = 0.3333 0.5774 0.0551 ( 5043 PWs) bands (ev): -8.0809 -8.0631 -5.8578 -5.8446 -5.2156 -5.1881 0.3460 0.3576 0.5737 0.7631 1.1184 1.1408 2.3497 2.5876 2.6436 2.7799 3.2172 3.3263 7.0479 7.3076 8.1378 8.2862 8.3544 8.4635 10.6032 10.6946 k = 0.3333 0.5774 0.0688 ( 5043 PWs) bands (ev): -8.0807 -8.0629 -5.8575 -5.8442 -5.2148 -5.1874 0.3287 0.3383 0.5561 0.7488 1.0841 1.1183 2.4042 2.6353 2.6846 2.8175 3.2528 3.3574 7.0044 7.2603 8.0823 8.2266 8.3210 8.4212 10.6177 10.7035 k = 0.3333 0.5774 0.0826 ( 5055 PWs) bands (ev): -8.0805 -8.0628 -5.8570 -5.8438 -5.2139 -5.1866 0.3087 0.3161 0.5359 0.7322 1.0467 1.0929 2.4660 2.6912 2.7330 2.8620 3.2949 3.3943 6.9524 7.2040 8.0174 8.1571 8.2814 8.3717 10.6354 10.7145 k = 0.3333 0.5774 0.0963 ( 5055 PWs) bands (ev): -8.0803 -8.0626 -5.8565 -5.8433 -5.2129 -5.1856 0.2866 0.2915 0.5136 0.7139 1.0074 1.0655 2.5335 2.7539 2.7879 2.9126 3.3427 3.4364 6.8926 7.1393 7.9443 8.0792 8.2365 8.3162 10.6559 10.7278 k = 0.3333 0.5774 0.1101 ( 5055 PWs) bands (ev): -8.0801 -8.0623 -5.8560 -5.8427 -5.2118 -5.1845 0.2629 0.2653 0.4899 0.6942 0.9674 1.0367 2.6053 2.8225 2.8484 2.9686 3.3954 3.4831 6.8258 7.0672 7.8647 7.9946 8.1870 8.2557 10.6793 10.7435 k = 0.3333 0.5774 0.1239 ( 5049 PWs) bands (ev): -8.0798 -8.0621 -5.8554 -5.8422 -5.2107 -5.1834 0.2380 0.2382 0.4653 0.6738 0.9276 1.0072 2.6802 2.8958 2.9136 3.0290 3.4523 3.5337 6.7528 6.9887 7.7798 7.9048 8.1338 8.1914 10.7052 10.7614 k = 0.3333 0.5774 0.1376 ( 5046 PWs) bands (ev): -8.0796 -8.0618 -5.8548 -5.8415 -5.2094 -5.1822 0.2103 0.2131 0.4403 0.6529 0.8887 0.9778 2.7569 2.9728 2.9826 3.0929 3.5123 3.5874 6.6747 6.9049 7.6913 7.8114 8.0778 8.1244 10.7337 10.7816 k = 0.3333 0.5774 0.1514 ( 5034 PWs) bands (ev): -8.0793 -8.0616 -5.8541 -5.8409 -5.2081 -5.1810 0.1827 0.1879 0.4155 0.6320 0.8513 0.9489 2.8345 3.0524 3.0542 3.1593 3.5748 3.6437 6.5924 6.8167 7.6007 7.7159 8.0200 8.0559 10.7644 10.8040 k = 0.3333 0.5774 0.1652 ( 5028 PWs) bands (ev): -8.0790 -8.0613 -5.8535 -5.8402 -5.2068 -5.1797 0.1557 0.1632 0.3913 0.6114 0.8158 0.9209 2.9119 3.1276 3.1334 3.2273 3.6388 3.7015 6.5069 6.7256 7.5093 7.6198 7.9613 7.9868 10.7970 10.8284 k = 0.3333 0.5774 0.1789 ( 5046 PWs) bands (ev): -8.0787 -8.0611 -5.8528 -5.8396 -5.2055 -5.1784 0.1297 0.1394 0.3681 0.5916 0.7825 0.8943 2.9882 3.2016 3.2148 3.2958 3.7035 3.7603 6.4196 6.6326 7.4186 7.5247 7.9027 7.9184 10.8314 10.8545 k = 0.3333 0.5774 0.1927 ( 5046 PWs) bands (ev): -8.0785 -8.0608 -5.8522 -5.8390 -5.2043 -5.1772 0.1051 0.1169 0.3461 0.5728 0.7518 0.8693 3.0623 3.2750 3.2952 3.3637 3.7681 3.8192 6.3317 6.5393 7.3302 7.4318 7.8452 7.8517 10.8669 10.8819 k = 0.3333 0.5774 0.2064 ( 5052 PWs) bands (ev): -8.0782 -8.0606 -5.8516 -5.8384 -5.2031 -5.1761 0.0823 0.0959 0.3258 0.5552 0.7238 0.8464 3.1331 3.3465 3.3733 3.4298 3.8315 3.8773 6.2446 6.4472 7.2453 7.3429 7.7879 7.7899 10.9033 10.9102 k = 0.3333 0.5774 0.2202 ( 5046 PWs) bands (ev): -8.0780 -8.0603 -5.8510 -5.8379 -5.2020 -5.1750 0.0615 0.0768 0.3074 0.5392 0.6988 0.8256 3.1996 3.4147 3.4476 3.4928 3.8928 3.9338 6.1600 6.3578 7.1656 7.2593 7.7280 7.7379 10.9388 10.9397 k = 0.3333 0.5774 0.2340 ( 5040 PWs) bands (ev): -8.0778 -8.0601 -5.8505 -5.8374 -5.2009 -5.1740 0.0431 0.0597 0.2910 0.5249 0.6768 0.8072 3.2606 3.4782 3.5165 3.5513 3.9509 3.9874 6.0795 6.2732 7.0925 7.1826 7.6733 7.6902 10.9669 10.9755 k = 0.3333 0.5774 0.2477 ( 5040 PWs) bands (ev): -8.0776 -8.0600 -5.8501 -5.8369 -5.2001 -5.1732 0.0271 0.0450 0.2769 0.5125 0.6581 0.7914 3.3149 3.5353 3.5784 3.6041 4.0045 4.0371 6.0053 6.1953 7.0274 7.1143 7.6246 7.6477 10.9937 11.0094 k = 0.3333 0.5774 0.2615 ( 5049 PWs) bands (ev): -8.0774 -8.0598 -5.8497 -5.8365 -5.1993 -5.1724 0.0138 0.0327 0.2651 0.5022 0.6426 0.7783 3.3613 3.5846 3.6317 3.6497 4.0521 4.0814 5.9396 6.1266 6.9717 7.0560 7.5832 7.6115 11.0180 11.0404 k = 0.3333 0.5774 0.2753 ( 5037 PWs) bands (ev): -8.0773 -8.0597 -5.8494 -5.8362 -5.1987 -5.1718 0.0033 0.0230 0.2559 0.4941 0.6306 0.7680 3.3988 3.6246 3.6749 3.6868 4.0919 4.1186 5.8848 6.0694 6.9268 7.0089 7.5498 7.5823 11.0387 11.0669 k = 0.3333 0.5774 0.2890 ( 5028 PWs) bands (ev): -8.0772 -8.0596 -5.8492 -5.8360 -5.1983 -5.1714 -0.0042 0.0160 0.2492 0.4882 0.6219 0.7606 3.4263 3.6541 3.7067 3.7142 4.1222 4.1470 5.8434 6.0264 6.8938 6.9743 7.5254 7.5609 11.0546 11.0873 k = 0.3333 0.5774 0.3028 ( 5022 PWs) bands (ev): -8.0772 -8.0595 -5.8491 -5.8359 -5.1980 -5.1712 -0.0088 0.0118 0.2452 0.4846 0.6167 0.7561 3.4432 3.6722 3.7262 3.7311 4.1412 4.1648 5.8176 5.9995 6.8736 6.9531 7.5105 7.5478 11.0646 11.1003 k = 0.3333 0.5774 0.3165 ( 4998 PWs) bands (ev): -8.0771 -8.0595 -5.8490 -5.8358 -5.1979 -5.1711 -0.0103 0.0103 0.2439 0.4834 0.6149 0.7546 3.4489 3.6783 3.7328 3.7368 4.1477 4.1709 5.8088 5.9904 6.8668 6.9460 7.5055 7.5434 11.0680 11.1048 Writing output data file BiTeI.save init_run : 2.58s CPU 11.00s WALL ( 1 calls) electrons : 192.92s CPU 198.69s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.10s WALL ( 1 calls) potinit : 0.34s CPU 1.40s WALL ( 1 calls) Called by electrons: c_bands : 192.90s CPU 198.43s WALL ( 1 calls) v_of_rho : 0.12s CPU 0.88s WALL ( 1 calls) v_h : 0.01s CPU 0.01s WALL ( 1 calls) v_xc : 0.11s CPU 0.61s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.20s WALL ( 310 calls) cegterg : 170.84s CPU 172.85s WALL ( 603 calls) Called by sum_band: Called by *egterg: h_psi : 108.80s CPU 114.54s WALL ( 10166 calls) g_psi : 0.22s CPU 0.33s WALL ( 9253 calls) cdiaghg : 40.89s CPU 38.54s WALL ( 9563 calls) cegterg:over : 13.03s CPU 11.88s WALL ( 9253 calls) cegterg:upda : 1.46s CPU 3.31s WALL ( 9253 calls) cegterg:last : 1.11s CPU 1.79s WALL ( 1533 calls) Called by h_psi: h_psi:vloc : 99.76s CPU 104.46s WALL ( 10166 calls) h_psi:vnl : 8.94s CPU 9.61s WALL ( 10166 calls) add_vuspsi : 1.26s CPU 2.65s WALL ( 10166 calls) General routines calbec : 7.66s CPU 6.87s WALL ( 10166 calls) fft : 0.17s CPU 1.21s WALL ( 13 calls) fftw : 96.07s CPU 99.69s WALL ( 488252 calls) davcio : 0.03s CPU 1.76s WALL ( 620 calls) Parallel routines fft_scatter : 61.82s CPU 63.24s WALL ( 488265 calls) PWSCF : 3m51.07s CPU 5m 5.07s WALL This run was terminated on: 21:37:39 6Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=