Program PWSCF v.5.1.1 starts on 7Oct2015 at 22:35:45 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 36.9 secs Computing kpt #: 2 total cpu time spent up to now is 37.6 secs Computing kpt #: 3 total cpu time spent up to now is 38.2 secs Computing kpt #: 4 total cpu time spent up to now is 38.8 secs Computing kpt #: 5 total cpu time spent up to now is 39.5 secs Computing kpt #: 6 total cpu time spent up to now is 40.2 secs Computing kpt #: 7 total cpu time spent up to now is 40.9 secs Computing kpt #: 8 total cpu time spent up to now is 41.6 secs Computing kpt #: 9 total cpu time spent up to now is 42.3 secs Computing kpt #: 10 total cpu time spent up to now is 43.0 secs Computing kpt #: 11 total cpu time spent up to now is 43.8 secs Computing kpt #: 12 total cpu time spent up to now is 44.4 secs Computing kpt #: 13 total cpu time spent up to now is 45.1 secs Computing kpt #: 14 total cpu time spent up to now is 45.8 secs Computing kpt #: 15 total cpu time spent up to now is 46.3 secs Computing kpt #: 16 total cpu time spent up to now is 46.9 secs Computing kpt #: 17 total cpu time spent up to now is 47.5 secs Computing kpt #: 18 total cpu time spent up to now is 48.1 secs Computing kpt #: 19 total cpu time spent up to now is 48.7 secs Computing kpt #: 20 total cpu time spent up to now is 49.3 secs Computing kpt #: 21 total cpu time spent up to now is 49.8 secs Computing kpt #: 22 total cpu time spent up to now is 50.3 secs Computing kpt #: 23 total cpu time spent up to now is 50.8 secs Computing kpt #: 24 total cpu time spent up to now is 51.3 secs Computing kpt #: 25 total cpu time spent up to now is 51.9 secs Computing kpt #: 26 total cpu time spent up to now is 52.4 secs Computing kpt #: 27 total cpu time spent up to now is 52.8 secs Computing kpt #: 28 total cpu time spent up to now is 53.3 secs Computing kpt #: 29 total cpu time spent up to now is 53.8 secs Computing kpt #: 30 total cpu time spent up to now is 54.2 secs Computing kpt #: 31 total cpu time spent up to now is 54.6 secs Computing kpt #: 32 total cpu time spent up to now is 55.0 secs Computing kpt #: 33 total cpu time spent up to now is 55.5 secs Computing kpt #: 34 total cpu time spent up to now is 55.9 secs Computing kpt #: 35 total cpu time spent up to now is 56.3 secs Computing kpt #: 36 total cpu time spent up to now is 56.7 secs Computing kpt #: 37 total cpu time spent up to now is 57.2 secs Computing kpt #: 38 total cpu time spent up to now is 57.7 secs Computing kpt #: 39 total cpu time spent up to now is 58.1 secs Computing kpt #: 40 total cpu time spent up to now is 58.6 secs Computing kpt #: 41 total cpu time spent up to now is 59.0 secs Computing kpt #: 42 total cpu time spent up to now is 59.6 secs Computing kpt #: 43 total cpu time spent up to now is 60.1 secs Computing kpt #: 44 total cpu time spent up to now is 60.7 secs Computing kpt #: 45 total cpu time spent up to now is 61.2 secs Computing kpt #: 46 total cpu time spent up to now is 61.9 secs Computing kpt #: 47 total cpu time spent up to now is 62.7 secs Computing kpt #: 48 total cpu time spent up to now is 63.3 secs Computing kpt #: 49 total cpu time spent up to now is 63.9 secs Computing kpt #: 50 total cpu time spent up to now is 64.3 secs Computing kpt #: 51 total cpu time spent up to now is 64.8 secs Computing kpt #: 52 total cpu time spent up to now is 65.2 secs Computing kpt #: 53 total cpu time spent up to now is 65.6 secs Computing kpt #: 54 total cpu time spent up to now is 66.0 secs Computing kpt #: 55 total cpu time spent up to now is 66.5 secs Computing kpt #: 56 total cpu time spent up to now is 66.9 secs Computing kpt #: 57 total cpu time spent up to now is 67.4 secs Computing kpt #: 58 total cpu time spent up to now is 67.9 secs Computing kpt #: 59 total cpu time spent up to now is 68.4 secs Computing kpt #: 60 total cpu time spent up to now is 69.0 secs Computing kpt #: 61 total cpu time spent up to now is 69.6 secs Computing kpt #: 62 total cpu time spent up to now is 70.1 secs Computing kpt #: 63 total cpu time spent up to now is 70.7 secs Computing kpt #: 64 total cpu time spent up to now is 71.4 secs Computing kpt #: 65 total cpu time spent up to now is 72.0 secs Computing kpt #: 66 total cpu time spent up to now is 72.6 secs Computing kpt #: 67 total cpu time spent up to now is 73.3 secs Computing kpt #: 68 total cpu time spent up to now is 74.0 secs Computing kpt #: 69 total cpu time spent up to now is 74.7 secs Computing kpt #: 70 total cpu time spent up to now is 75.4 secs Computing kpt #: 71 total cpu time spent up to now is 76.2 secs Computing kpt #: 72 total cpu time spent up to now is 77.0 secs Computing kpt #: 73 total cpu time spent up to now is 77.7 secs Computing kpt #: 74 total cpu time spent up to now is 78.4 secs Computing kpt #: 75 total cpu time spent up to now is 79.0 secs Computing kpt #: 76 total cpu time spent up to now is 79.7 secs Computing kpt #: 77 total cpu time spent up to now is 80.4 secs Computing kpt #: 78 total cpu time spent up to now is 81.1 secs Computing kpt #: 79 total cpu time spent up to now is 81.8 secs Computing kpt #: 80 total cpu time spent up to now is 82.4 secs Computing kpt #: 81 total cpu time spent up to now is 83.1 secs Computing kpt #: 82 total cpu time spent up to now is 83.8 secs Computing kpt #: 83 total cpu time spent up to now is 84.5 secs Computing kpt #: 84 total cpu time spent up to now is 85.1 secs Computing kpt #: 85 total cpu time spent up to now is 85.8 secs Computing kpt #: 86 total cpu time spent up to now is 86.5 secs Computing kpt #: 87 total cpu time spent up to now is 87.3 secs Computing kpt #: 88 total cpu time spent up to now is 88.2 secs Computing kpt #: 89 total cpu time spent up to now is 89.4 secs Computing kpt #: 90 total cpu time spent up to now is 90.2 secs Computing kpt #: 91 total cpu time spent up to now is 90.9 secs Computing kpt #: 92 total cpu time spent up to now is 91.5 secs Computing kpt #: 93 total cpu time spent up to now is 92.3 secs Computing kpt #: 94 total cpu time spent up to now is 92.9 secs Computing kpt #: 95 total cpu time spent up to now is 93.5 secs Computing kpt #: 96 total cpu time spent up to now is 94.1 secs Computing kpt #: 97 total cpu time spent up to now is 95.0 secs Computing kpt #: 98 total cpu time spent up to now is 95.6 secs Computing kpt #: 99 total cpu time spent up to now is 96.2 secs Computing kpt #: 100 total cpu time spent up to now is 96.7 secs Computing kpt #: 101 total cpu time spent up to now is 97.5 secs Computing kpt #: 102 total cpu time spent up to now is 98.4 secs Computing kpt #: 103 total cpu time spent up to now is 99.2 secs Computing kpt #: 104 total cpu time spent up to now is 99.9 secs Computing kpt #: 105 total cpu time spent up to now is 100.5 secs Computing kpt #: 106 total cpu time spent up to now is 101.2 secs Computing kpt #: 107 total cpu time spent up to now is 102.4 secs Computing kpt #: 108 total cpu time spent up to now is 103.4 secs Computing kpt #: 109 total cpu time spent up to now is 104.4 secs Computing kpt #: 110 total cpu time spent up to now is 105.3 secs Computing kpt #: 111 total cpu time spent up to now is 106.3 secs Computing kpt #: 112 total cpu time spent up to now is 107.2 secs Computing kpt #: 113 total cpu time spent up to now is 108.1 secs Computing kpt #: 114 total cpu time spent up to now is 108.9 secs Computing kpt #: 115 total cpu time spent up to now is 109.7 secs Computing kpt #: 116 total cpu time spent up to now is 110.4 secs Computing kpt #: 117 total cpu time spent up to now is 111.0 secs Computing kpt #: 118 total cpu time spent up to now is 111.6 secs Computing kpt #: 119 total cpu time spent up to now is 112.2 secs Computing kpt #: 120 total cpu time spent up to now is 112.8 secs Computing kpt #: 121 total cpu time spent up to now is 113.4 secs Computing kpt #: 122 total cpu time spent up to now is 114.0 secs Computing kpt #: 123 total cpu time spent up to now is 115.0 secs Computing kpt #: 124 total cpu time spent up to now is 115.8 secs Computing kpt #: 125 total cpu time spent up to now is 116.9 secs Computing kpt #: 126 total cpu time spent up to now is 117.8 secs Computing kpt #: 127 total cpu time spent up to now is 118.5 secs Computing kpt #: 128 total cpu time spent up to now is 119.5 secs Computing kpt #: 129 total cpu time spent up to now is 120.3 secs Computing kpt #: 130 total cpu time spent up to now is 121.1 secs Computing kpt #: 131 total cpu time spent up to now is 121.7 secs Computing kpt #: 132 total cpu time spent up to now is 122.2 secs Computing kpt #: 133 total cpu time spent up to now is 122.8 secs Computing kpt #: 134 total cpu time spent up to now is 123.3 secs Computing kpt #: 135 total cpu time spent up to now is 123.9 secs Computing kpt #: 136 total cpu time spent up to now is 124.4 secs Computing kpt #: 137 total cpu time spent up to now is 124.9 secs Computing kpt #: 138 total cpu time spent up to now is 125.5 secs Computing kpt #: 139 total cpu time spent up to now is 126.3 secs Computing kpt #: 140 total cpu time spent up to now is 127.1 secs Computing kpt #: 141 total cpu time spent up to now is 127.6 secs Computing kpt #: 142 total cpu time spent up to now is 128.2 secs Computing kpt #: 143 total cpu time spent up to now is 128.7 secs Computing kpt #: 144 total cpu time spent up to now is 129.2 secs Computing kpt #: 145 total cpu time spent up to now is 129.8 secs Computing kpt #: 146 total cpu time spent up to now is 130.6 secs Computing kpt #: 147 total cpu time spent up to now is 131.1 secs Computing kpt #: 148 total cpu time spent up to now is 131.6 secs Computing kpt #: 149 total cpu time spent up to now is 132.3 secs Computing kpt #: 150 total cpu time spent up to now is 133.0 secs Computing kpt #: 151 total cpu time spent up to now is 133.7 secs Computing kpt #: 152 total cpu time spent up to now is 134.3 secs Computing kpt #: 153 total cpu time spent up to now is 135.0 secs Computing kpt #: 154 total cpu time spent up to now is 135.8 secs Computing kpt #: 155 total cpu time spent up to now is 136.6 secs Computing kpt #: 156 total cpu time spent up to now is 137.3 secs Computing kpt #: 157 total cpu time spent up to now is 137.9 secs Computing kpt #: 158 total cpu time spent up to now is 138.6 secs Computing kpt #: 159 total cpu time spent up to now is 139.3 secs Computing kpt #: 160 total cpu time spent up to now is 139.9 secs Computing kpt #: 161 total cpu time spent up to now is 140.5 secs Computing kpt #: 162 total cpu time spent up to now is 141.2 secs Computing kpt #: 163 total cpu time spent up to now is 141.8 secs Computing kpt #: 164 total cpu time spent up to now is 142.5 secs Computing kpt #: 165 total cpu time spent up to now is 143.1 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 145.0 secs Computing kpt #: 168 total cpu time spent up to now is 145.7 secs Computing kpt #: 169 total cpu time spent up to now is 146.3 secs Computing kpt #: 170 total cpu time spent up to now is 147.0 secs Computing kpt #: 171 total cpu time spent up to now is 147.8 secs Computing kpt #: 172 total cpu time spent up to now is 148.4 secs Computing kpt #: 173 total cpu time spent up to now is 148.9 secs Computing kpt #: 174 total cpu time spent up to now is 149.4 secs Computing kpt #: 175 total cpu time spent up to now is 149.9 secs Computing kpt #: 176 total cpu time spent up to now is 150.4 secs Computing kpt #: 177 total cpu time spent up to now is 151.0 secs Computing kpt #: 178 total cpu time spent up to now is 151.7 secs Computing kpt #: 179 total cpu time spent up to now is 152.3 secs Computing kpt #: 180 total cpu time spent up to now is 152.8 secs Computing kpt #: 181 total cpu time spent up to now is 153.3 secs Computing kpt #: 182 total cpu time spent up to now is 153.9 secs Computing kpt #: 183 total cpu time spent up to now is 154.5 secs Computing kpt #: 184 total cpu time spent up to now is 155.2 secs Computing kpt #: 185 total cpu time spent up to now is 155.9 secs Computing kpt #: 186 total cpu time spent up to now is 156.4 secs Computing kpt #: 187 total cpu time spent up to now is 157.0 secs Computing kpt #: 188 total cpu time spent up to now is 157.6 secs Computing kpt #: 189 total cpu time spent up to now is 158.1 secs Computing kpt #: 190 total cpu time spent up to now is 158.7 secs Computing kpt #: 191 total cpu time spent up to now is 159.3 secs Computing kpt #: 192 total cpu time spent up to now is 160.3 secs Computing kpt #: 193 total cpu time spent up to now is 160.9 secs Computing kpt #: 194 total cpu time spent up to now is 161.5 secs Computing kpt #: 195 total cpu time spent up to now is 162.0 secs Computing kpt #: 196 total cpu time spent up to now is 162.5 secs Computing kpt #: 197 total cpu time spent up to now is 163.1 secs Computing kpt #: 198 total cpu time spent up to now is 163.6 secs Computing kpt #: 199 total cpu time spent up to now is 164.4 secs Computing kpt #: 200 total cpu time spent up to now is 165.1 secs Computing kpt #: 201 total cpu time spent up to now is 165.7 secs Computing kpt #: 202 total cpu time spent up to now is 166.3 secs Computing kpt #: 203 total cpu time spent up to now is 167.0 secs Computing kpt #: 204 total cpu time spent up to now is 167.7 secs Computing kpt #: 205 total cpu time spent up to now is 168.4 secs Computing kpt #: 206 total cpu time spent up to now is 169.0 secs Computing kpt #: 207 total cpu time spent up to now is 169.6 secs Computing kpt #: 208 total cpu time spent up to now is 170.3 secs Computing kpt #: 209 total cpu time spent up to now is 171.0 secs Computing kpt #: 210 total cpu time spent up to now is 171.7 secs Computing kpt #: 211 total cpu time spent up to now is 172.7 secs Computing kpt #: 212 total cpu time spent up to now is 173.5 secs Computing kpt #: 213 total cpu time spent up to now is 174.1 secs Computing kpt #: 214 total cpu time spent up to now is 174.8 secs Computing kpt #: 215 total cpu time spent up to now is 175.5 secs Computing kpt #: 216 total cpu time spent up to now is 176.2 secs Computing kpt #: 217 total cpu time spent up to now is 177.1 secs Computing kpt #: 218 total cpu time spent up to now is 177.9 secs Computing kpt #: 219 total cpu time spent up to now is 178.6 secs Computing kpt #: 220 total cpu time spent up to now is 179.2 secs Computing kpt #: 221 total cpu time spent up to now is 179.9 secs Computing kpt #: 222 total cpu time spent up to now is 180.5 secs Computing kpt #: 223 total cpu time spent up to now is 181.0 secs Computing kpt #: 224 total cpu time spent up to now is 181.6 secs Computing kpt #: 225 total cpu time spent up to now is 182.2 secs Computing kpt #: 226 total cpu time spent up to now is 182.9 secs Computing kpt #: 227 total cpu time spent up to now is 183.8 secs Computing kpt #: 228 total cpu time spent up to now is 184.6 secs Computing kpt #: 229 total cpu time spent up to now is 185.5 secs Computing kpt #: 230 total cpu time spent up to now is 186.3 secs Computing kpt #: 231 total cpu time spent up to now is 187.1 secs Computing kpt #: 232 total cpu time spent up to now is 187.9 secs Computing kpt #: 233 total cpu time spent up to now is 188.5 secs Computing kpt #: 234 total cpu time spent up to now is 189.0 secs Computing kpt #: 235 total cpu time spent up to now is 189.6 secs Computing kpt #: 236 total cpu time spent up to now is 190.2 secs Computing kpt #: 237 total cpu time spent up to now is 190.7 secs Computing kpt #: 238 total cpu time spent up to now is 191.9 secs Computing kpt #: 239 total cpu time spent up to now is 192.5 secs Computing kpt #: 240 total cpu time spent up to now is 193.0 secs Computing kpt #: 241 total cpu time spent up to now is 193.6 secs Computing kpt #: 242 total cpu time spent up to now is 194.4 secs Computing kpt #: 243 total cpu time spent up to now is 195.2 secs Computing kpt #: 244 total cpu time spent up to now is 195.9 secs Computing kpt #: 245 total cpu time spent up to now is 196.7 secs Computing kpt #: 246 total cpu time spent up to now is 197.4 secs Computing kpt #: 247 total cpu time spent up to now is 198.1 secs Computing kpt #: 248 total cpu time spent up to now is 198.8 secs Computing kpt #: 249 total cpu time spent up to now is 199.5 secs Computing kpt #: 250 total cpu time spent up to now is 200.1 secs Computing kpt #: 251 total cpu time spent up to now is 200.9 secs Computing kpt #: 252 total cpu time spent up to now is 201.6 secs Computing kpt #: 253 total cpu time spent up to now is 202.3 secs Computing kpt #: 254 total cpu time spent up to now is 203.1 secs Computing kpt #: 255 total cpu time spent up to now is 203.7 secs Computing kpt #: 256 total cpu time spent up to now is 204.3 secs Computing kpt #: 257 total cpu time spent up to now is 204.8 secs Computing kpt #: 258 total cpu time spent up to now is 205.4 secs Computing kpt #: 259 total cpu time spent up to now is 205.9 secs Computing kpt #: 260 total cpu time spent up to now is 206.4 secs Computing kpt #: 261 total cpu time spent up to now is 207.0 secs Computing kpt #: 262 total cpu time spent up to now is 207.5 secs Computing kpt #: 263 total cpu time spent up to now is 208.2 secs Computing kpt #: 264 total cpu time spent up to now is 208.8 secs Computing kpt #: 265 total cpu time spent up to now is 209.3 secs Computing kpt #: 266 total cpu time spent up to now is 209.8 secs Computing kpt #: 267 total cpu time spent up to now is 210.3 secs Computing kpt #: 268 total cpu time spent up to now is 210.8 secs Computing kpt #: 269 total cpu time spent up to now is 211.3 secs Computing kpt #: 270 total cpu time spent up to now is 211.8 secs Computing kpt #: 271 total cpu time spent up to now is 212.4 secs Computing kpt #: 272 total cpu time spent up to now is 213.0 secs Computing kpt #: 273 total cpu time spent up to now is 213.6 secs Computing kpt #: 274 total cpu time spent up to now is 214.0 secs Computing kpt #: 275 total cpu time spent up to now is 214.4 secs Computing kpt #: 276 total cpu time spent up to now is 214.9 secs Computing kpt #: 277 total cpu time spent up to now is 215.3 secs Computing kpt #: 278 total cpu time spent up to now is 215.7 secs Computing kpt #: 279 total cpu time spent up to now is 216.1 secs Computing kpt #: 280 total cpu time spent up to now is 216.5 secs Computing kpt #: 281 total cpu time spent up to now is 217.0 secs Computing kpt #: 282 total cpu time spent up to now is 217.4 secs Computing kpt #: 283 total cpu time spent up to now is 217.8 secs Computing kpt #: 284 total cpu time spent up to now is 218.3 secs Computing kpt #: 285 total cpu time spent up to now is 218.7 secs Computing kpt #: 286 total cpu time spent up to now is 219.2 secs Computing kpt #: 287 total cpu time spent up to now is 219.8 secs Computing kpt #: 288 total cpu time spent up to now is 220.5 secs Computing kpt #: 289 total cpu time spent up to now is 221.1 secs Computing kpt #: 290 total cpu time spent up to now is 221.8 secs Computing kpt #: 291 total cpu time spent up to now is 222.4 secs Computing kpt #: 292 total cpu time spent up to now is 223.0 secs Computing kpt #: 293 total cpu time spent up to now is 223.7 secs Computing kpt #: 294 total cpu time spent up to now is 224.4 secs Computing kpt #: 295 total cpu time spent up to now is 225.1 secs Computing kpt #: 296 total cpu time spent up to now is 225.9 secs Computing kpt #: 297 total cpu time spent up to now is 226.5 secs Computing kpt #: 298 total cpu time spent up to now is 227.2 secs Computing kpt #: 299 total cpu time spent up to now is 227.8 secs Computing kpt #: 300 total cpu time spent up to now is 228.4 secs Computing kpt #: 301 total cpu time spent up to now is 229.0 secs Computing kpt #: 302 total cpu time spent up to now is 229.6 secs Computing kpt #: 303 total cpu time spent up to now is 230.3 secs Computing kpt #: 304 total cpu time spent up to now is 231.0 secs Computing kpt #: 305 total cpu time spent up to now is 231.7 secs Computing kpt #: 306 total cpu time spent up to now is 232.3 secs Computing kpt #: 307 total cpu time spent up to now is 233.0 secs Computing kpt #: 308 total cpu time spent up to now is 233.7 secs Computing kpt #: 309 total cpu time spent up to now is 234.4 secs Computing kpt #: 310 total cpu time spent up to now is 235.1 secs ethr = 5.56E-11, avg # of iterations = 29.7 total cpu time spent up to now is 235.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5107 PWs) bands (ev): -9.3021 -9.3021 -6.1349 -6.1349 -4.3196 -4.3196 1.4502 1.4502 2.4714 2.4714 2.5718 2.5718 3.1926 3.1926 4.3216 4.3216 4.8769 4.8769 5.3322 5.3322 6.9339 6.9339 7.2204 7.2204 10.3711 10.3711 k = 0.0119 0.0069-0.0000 ( 5113 PWs) bands (ev): -9.3015 -9.3008 -6.1345 -6.1343 -4.3208 -4.3191 1.4279 1.4646 2.3947 2.4861 2.5869 2.6090 3.1481 3.2409 4.3220 4.3233 4.8729 4.8733 5.3214 5.3481 6.9293 6.9416 7.2169 7.2170 10.3666 10.3887 k = 0.0238 0.0137-0.0000 ( 5109 PWs) bands (ev): -9.2990 -9.2977 -6.1333 -6.1328 -4.3228 -4.3193 1.3981 1.4704 2.3054 2.4521 2.6068 2.6819 3.1107 3.2909 4.3247 4.3267 4.8608 4.8635 5.3169 5.3674 6.9279 6.9523 7.2069 7.2074 10.3742 10.4191 k = 0.0357 0.0206-0.0000 ( 5105 PWs) bands (ev): -9.2947 -9.2927 -6.1312 -6.1304 -4.3254 -4.3202 1.3614 1.4671 2.2155 2.4060 2.6213 2.7465 3.0878 3.3413 4.3300 4.3314 4.8408 4.8490 5.3191 5.3881 6.9290 6.9653 7.1913 7.1932 10.3912 10.4602 k = 0.0476 0.0275-0.0000 ( 5109 PWs) bands (ev): -9.2885 -9.2858 -6.1282 -6.1272 -4.3287 -4.3218 1.3184 1.4541 2.1282 2.3542 2.6286 2.7840 3.0915 3.3908 4.3370 4.3379 4.8140 4.8311 5.3273 5.4083 6.9316 6.9790 7.1723 7.1764 10.4129 10.5076 k = 0.0595 0.0344-0.0000 ( 5099 PWs) bands (ev): -9.2805 -9.2772 -6.1243 -6.1231 -4.3328 -4.3242 1.2698 1.4309 2.0454 2.2988 2.6281 2.7855 3.1286 3.4383 4.3429 4.3480 4.7819 4.8110 5.3407 5.4267 6.9340 6.9906 7.1539 7.1604 10.4319 10.5523 k = 0.0714 0.0412-0.0000 ( 5093 PWs) bands (ev): -9.2707 -9.2667 -6.1196 -6.1182 -4.3377 -4.3274 1.2162 1.3970 1.9685 2.2407 2.6201 2.7600 3.1886 3.4827 4.3488 4.3595 4.7463 4.7895 5.3585 5.4421 6.9340 6.9950 7.1421 7.1487 10.4383 10.5772 k = 0.0833 0.0481-0.0000 ( 5085 PWs) bands (ev): -9.2590 -9.2544 -6.1142 -6.1125 -4.3434 -4.3314 1.1584 1.3527 1.8984 2.1808 2.6049 2.7202 3.2578 3.5232 4.3539 4.3710 4.7091 4.7673 5.3800 5.4541 6.9298 6.9870 7.1429 7.1445 10.4238 10.5646 k = 0.0952 0.0550-0.0000 ( 5085 PWs) bands (ev): -9.2456 -9.2404 -6.1080 -6.1061 -4.3499 -4.3363 1.0973 1.2988 1.8349 2.1196 2.5829 2.6730 3.3283 3.5591 4.3575 4.3796 4.6730 4.7448 5.4051 5.4626 6.9212 6.9676 7.1492 7.1564 10.3868 10.5161 k = 0.1071 0.0619-0.0000 ( 5081 PWs) bands (ev): -9.2305 -9.2246 -6.1011 -6.0990 -4.3574 -4.3421 1.0336 1.2368 1.7773 2.0575 2.5547 2.6216 3.3960 3.5903 4.3585 4.3813 4.6412 4.7226 5.4336 5.4680 6.9098 6.9421 7.1618 7.1780 10.3324 10.4463 k = 0.1190 0.0687-0.0000 ( 5081 PWs) bands (ev): -9.2137 -9.2072 -6.0936 -6.0913 -4.3657 -4.3489 0.9681 1.1687 1.7245 1.9948 2.5211 2.5677 3.4587 3.6165 4.3555 4.3712 4.6177 4.7013 5.4655 5.4713 6.8982 6.9150 7.1802 7.2037 10.2670 10.3659 k = 0.1310 0.0756-0.0000 ( 5079 PWs) bands (ev): -9.1952 -9.1881 -6.0855 -6.0830 -4.3751 -4.3567 0.9017 1.0965 1.6750 1.9316 2.4827 2.5122 3.5150 3.6379 4.3459 4.3468 4.6049 4.6815 5.4737 5.5008 6.8886 6.8892 7.2022 7.2310 10.1953 10.2804 k = 0.1429 0.0825-0.0000 ( 5073 PWs) bands (ev): -9.1751 -9.1674 -6.0769 -6.0742 -4.3854 -4.3656 0.8350 1.0222 1.6277 1.8681 2.4402 2.4558 3.5642 3.6546 4.3062 4.3307 4.6010 4.6641 5.4766 5.5393 6.8665 6.8826 7.2262 7.2586 10.1199 10.1925 k = 0.1548 0.0894-0.0000 ( 5065 PWs) bands (ev): -9.1534 -9.1452 -6.0679 -6.0650 -4.3968 -4.3756 0.7687 0.9473 1.5817 1.8044 2.3942 2.3989 3.6057 3.6668 4.2557 4.3059 4.6021 4.6494 5.4814 5.5804 6.8480 6.8809 7.2508 7.2856 10.0425 10.1037 k = 0.1667 0.0962-0.0000 ( 5065 PWs) bands (ev): -9.1302 -9.1215 -6.0586 -6.0556 -4.4092 -4.3867 0.7035 0.8730 1.5362 1.7406 2.3419 2.3456 3.6392 3.6743 4.1981 4.2719 4.6048 4.6374 5.4889 5.6233 6.8346 6.8838 7.2754 7.3114 9.9638 10.0149 k = 0.1786 0.1031-0.0000 ( 5057 PWs) bands (ev): -9.1056 -9.0964 -6.0491 -6.0459 -4.4227 -4.3990 0.6399 0.8003 1.4910 1.6768 2.2852 2.2949 3.6646 3.6767 4.1364 4.2293 4.6069 4.6276 5.4998 5.6666 6.8269 6.8913 7.2993 7.3358 9.8845 9.9266 k = 0.1905 0.1100-0.0000 ( 5057 PWs) bands (ev): -9.0797 -9.0700 -6.0395 -6.0361 -4.4372 -4.4124 0.5785 0.7300 1.4458 1.6132 2.2291 2.2426 3.6731 3.6814 4.0732 4.1798 4.6074 4.6191 5.5141 5.7092 6.8252 6.9031 7.3224 7.3588 9.8049 9.8393 k = 0.2024 0.1168-0.0000 ( 5053 PWs) bands (ev): -9.0524 -9.0423 -6.0299 -6.0263 -4.4527 -4.4269 0.5197 0.6626 1.4005 1.5498 2.1738 2.1895 3.6617 3.6889 4.0118 4.1260 4.6058 4.6111 5.5313 5.7494 6.8296 6.9186 7.3451 7.3807 9.7256 9.7533 k = 0.2143 0.1237-0.0000 ( 5057 PWs) bands (ev): -9.0240 -9.0134 -6.0204 -6.0166 -4.4692 -4.4426 0.4640 0.5986 1.3551 1.4867 2.1197 2.1360 3.6396 3.6854 3.9562 4.0714 4.6023 4.6032 5.5506 5.7861 6.8398 6.9369 7.3678 7.4019 9.6469 9.6690 k = 0.2262 0.1306-0.0000 ( 5045 PWs) bands (ev): -8.9945 -8.9835 -6.0112 -6.0071 -4.4866 -4.4593 0.4116 0.5384 1.3096 1.4241 2.0669 2.0825 3.6038 3.6686 3.9102 4.0204 4.5949 4.5969 5.5710 5.8180 6.8554 6.9570 7.3912 7.4233 9.5693 9.5866 k = 0.2381 0.1375-0.0000 ( 5051 PWs) bands (ev): -8.9640 -8.9527 -6.0023 -5.9981 -4.5048 -4.4769 0.3629 0.4821 1.2640 1.3622 2.0156 2.0295 3.5531 3.6360 3.8760 3.9771 4.5861 4.5899 5.5915 5.8445 6.8752 6.9778 7.4166 7.4458 9.4931 9.5066 k = 0.2500 0.1443-0.0000 ( 5047 PWs) bands (ev): -8.9326 -8.9210 -5.9939 -5.9895 -4.5238 -4.4954 0.3181 0.4301 1.2187 1.3011 1.9661 1.9774 3.4895 3.5871 3.8524 3.9439 4.5768 4.5817 5.6112 5.8652 6.8978 6.9979 7.4449 7.4705 9.4187 9.4290 k = 0.2619 0.1512-0.0000 ( 5051 PWs) bands (ev): -8.9005 -8.8887 -5.9862 -5.9816 -4.5432 -4.5147 0.2774 0.3824 1.1735 1.2410 1.9184 1.9266 3.4168 3.5239 3.8363 3.9201 4.5671 4.5724 5.6295 5.8802 6.9215 7.0162 7.4773 7.4987 9.3464 9.3542 k = 0.2738 0.1581-0.0000 ( 5045 PWs) bands (ev): -8.8678 -8.8558 -5.9792 -5.9745 -4.5631 -4.5344 0.2408 0.3391 1.1288 1.1822 1.8727 1.8773 3.3383 3.4505 3.8251 3.9031 4.5570 4.5623 5.6457 5.8897 6.9446 7.0315 7.5145 7.5314 9.2766 9.2823 k = 0.2857 0.1650-0.0000 ( 5041 PWs) bands (ev): -8.8347 -8.8225 -5.9731 -5.9682 -4.5831 -4.5546 0.2084 0.3001 1.0846 1.1247 1.8290 1.8298 3.2566 3.3704 3.8170 3.8904 4.5466 4.5518 5.6598 5.8942 6.9655 7.0434 7.5568 7.5692 9.2094 9.2135 k = 0.2976 0.1718-0.0000 ( 5041 PWs) bands (ev): -8.8012 -8.7890 -5.9680 -5.9629 -4.6032 -4.5750 0.1802 0.2655 1.0412 1.0688 1.7843 1.7875 3.1734 3.2865 3.8106 3.8802 4.5361 4.5409 5.6714 5.8945 6.9831 7.0517 7.6040 7.6124 9.1451 9.1480 k = 0.3095 0.1787-0.0000 ( 5040 PWs) bands (ev): -8.7678 -8.7555 -5.9640 -5.9588 -4.6230 -4.5954 0.1563 0.2351 0.9987 1.0147 1.7410 1.7482 3.0901 3.2008 3.8055 3.8716 4.5257 4.5299 5.6807 5.8912 6.9970 7.0565 7.6555 7.6606 9.0839 9.0858 k = 0.3214 0.1856-0.0000 ( 5034 PWs) bands (ev): -8.7344 -8.7222 -5.9612 -5.9557 -4.6424 -4.6156 0.1364 0.2088 0.9573 0.9626 1.7002 1.7112 3.0077 3.1147 3.8013 3.8638 4.5153 4.5190 5.6879 5.8849 7.0071 7.0584 7.7104 7.7131 9.0259 9.0272 k = 0.3333 0.1925-0.0000 ( 5050 PWs) bands (ev): -8.7013 -8.6893 -5.9595 -5.9540 -4.6612 -4.6353 0.1204 0.1865 0.9127 0.9172 1.6619 1.6765 2.9268 3.0293 3.7976 3.8566 4.5052 4.5083 5.6931 5.8762 7.0139 7.0578 7.7677 7.7687 8.9712 8.9721 k = 0.3452 0.1993-0.0000 ( 5050 PWs) bands (ev): -8.6688 -8.6570 -5.9590 -5.9534 -4.6791 -4.6544 0.1082 0.1678 0.8653 0.8785 1.6263 1.6442 2.8483 2.9455 3.7943 3.8497 4.4954 4.4978 5.6966 5.8657 7.0177 7.0553 7.8263 7.8263 8.9201 8.9207 k = 0.3571 0.2062-0.0000 ( 5054 PWs) bands (ev): -8.6370 -8.6256 -5.9597 -5.9540 -4.6961 -4.6726 0.0994 0.1526 0.8205 0.8413 1.5936 1.6142 2.7728 2.8642 3.7915 3.8431 4.4859 4.4878 5.6988 5.8538 7.0192 7.0514 7.8847 7.8851 8.8725 8.8730 k = 0.3690 0.2131-0.0000 ( 5042 PWs) bands (ev): -8.6063 -8.5954 -5.9614 -5.9558 -4.7118 -4.6898 0.0937 0.1405 0.7786 0.8059 1.5637 1.5866 2.7008 2.7860 3.7890 3.8367 4.4770 4.4783 5.7000 5.8411 7.0190 7.0466 7.9426 7.9433 8.8285 8.8291 k = 0.3810 0.2199-0.0000 ( 5040 PWs) bands (ev): -8.5770 -8.5665 -5.9641 -5.9585 -4.7262 -4.7058 0.0908 0.1313 0.7398 0.7724 1.5368 1.5614 2.6329 2.7114 3.7869 3.8305 4.4685 4.4695 5.7005 5.8278 7.0176 7.0411 7.9990 7.9998 8.7883 8.7890 k = 0.3929 0.2268-0.0000 ( 5030 PWs) bands (ev): -8.5491 -8.5393 -5.9676 -5.9622 -4.7392 -4.7205 0.0903 0.1246 0.7044 0.7408 1.5130 1.5384 2.5697 2.6412 3.7851 3.8246 4.4607 4.4613 5.7005 5.8143 7.0153 7.0354 8.0530 8.0538 8.7518 8.7528 k = 0.4048 0.2337-0.0000 ( 5026 PWs) bands (ev): -8.5232 -8.5141 -5.9716 -5.9664 -4.7507 -4.7339 0.0917 0.1201 0.6726 0.7114 1.4921 1.5178 2.5116 2.5759 3.7836 3.8190 4.4535 4.4538 5.7004 5.8009 7.0126 7.0296 8.1036 8.1044 8.7192 8.7204 k = 0.4167 0.2406-0.0000 ( 5040 PWs) bands (ev): -8.4994 -8.4911 -5.9760 -5.9711 -4.7607 -4.7458 0.0946 0.1173 0.6445 0.6841 1.4744 1.4994 2.4593 2.5161 3.7826 3.8136 4.4471 4.4471 5.7005 5.7879 7.0097 7.0241 8.1502 8.1510 8.6905 8.6919 k = 0.4286 0.2474-0.0000 ( 5042 PWs) bands (ev): -8.4779 -8.4707 -5.9805 -5.9760 -4.7691 -4.7562 0.0985 0.1160 0.6206 0.6592 1.4597 1.4832 2.4132 2.4622 3.7819 3.8086 4.4413 4.4414 5.7008 5.7753 7.0069 7.0188 8.1919 8.1928 8.6657 8.6674 k = 0.4405 0.2543-0.0000 ( 5046 PWs) bands (ev): -8.4592 -8.4530 -5.9847 -5.9808 -4.7760 -4.7652 0.1028 0.1157 0.6008 0.6368 1.4479 1.4692 2.3738 2.4149 3.7817 3.8040 4.4363 4.4365 5.7017 5.7635 7.0044 7.0140 8.2281 8.2292 8.6449 8.6467 k = 0.4524 0.2612-0.0000 ( 5036 PWs) bands (ev): -8.4433 -8.4383 -5.9885 -5.9853 -4.7814 -4.7727 0.1070 0.1161 0.5855 0.6171 1.4391 1.4572 2.3417 2.3747 3.7818 3.7998 4.4322 4.4324 5.7033 5.7526 7.0023 7.0099 8.2585 8.2596 8.6280 8.6298 k = 0.4643 0.2681-0.0000 ( 5032 PWs) bands (ev): -8.4306 -8.4267 -5.9916 -5.9891 -4.7853 -4.7787 0.1109 0.1168 0.5748 0.6002 1.4330 1.4473 2.3171 2.3419 3.7825 3.7959 4.4290 4.4292 5.7058 5.7426 7.0008 7.0063 8.2825 8.2835 8.6151 8.6168 k = 0.4762 0.2749-0.0000 ( 5028 PWs) bands (ev): -8.4212 -8.4186 -5.9939 -5.9922 -4.7877 -4.7833 0.1140 0.1175 0.5686 0.5864 1.4296 1.4395 2.3004 2.3170 3.7835 3.7925 4.4267 4.4269 5.7092 5.7337 6.9999 7.0035 8.2999 8.3008 8.6062 8.6074 k = 0.4881 0.2818-0.0000 ( 5022 PWs) bands (ev): -8.4152 -8.4139 -5.9951 -5.9942 -4.7887 -4.7865 0.1162 0.1178 0.5669 0.5761 1.4287 1.4337 2.2920 2.3003 3.7851 3.7896 4.4254 4.4255 5.7137 5.7259 6.9997 7.0015 8.3106 8.3110 8.6010 8.6017 k = 0.5000 0.2887-0.0000 ( 5010 PWs) bands (ev): -8.4128 -8.4128 -5.9952 -5.9952 -4.7883 -4.7883 0.1174 0.1174 0.5695 0.5695 1.4301 1.4301 2.2919 2.2919 3.7871 3.7871 4.4249 4.4249 5.7192 5.7192 7.0002 7.0002 8.3143 8.3143 8.5996 8.5996 k = 0.5000 0.2887-0.0000 ( 5010 PWs) bands (ev): -8.4128 -8.4128 -5.9952 -5.9952 -4.7883 -4.7883 0.1174 0.1174 0.5695 0.5695 1.4301 1.4301 2.2919 2.2919 3.7871 3.7871 4.4249 4.4249 5.7192 5.7192 7.0002 7.0002 8.3143 8.3143 8.5996 8.5996 k = 0.4933 0.3002-0.0000 ( 5022 PWs) bands (ev): -8.4129 -8.4117 -5.9953 -5.9943 -4.7899 -4.7882 0.1169 0.1189 0.5632 0.5759 1.4212 1.4356 2.2869 2.2988 3.7716 3.7970 4.3998 4.4284 5.7145 5.7463 6.9876 7.0197 8.3139 8.3151 8.6027 8.6082 k = 0.4867 0.3118-0.0000 ( 5026 PWs) bands (ev): -8.4122 -8.4098 -5.9946 -5.9925 -4.7931 -4.7896 0.1174 0.1215 0.5571 0.5825 1.4089 1.4377 2.2838 2.3075 3.7506 3.8011 4.3548 4.4109 5.7308 5.7947 6.9822 7.0463 8.3138 8.3162 8.6178 8.6285 k = 0.4800 0.3233-0.0000 ( 5040 PWs) bands (ev): -8.4106 -8.4070 -5.9930 -5.9899 -4.7977 -4.7925 0.1189 0.1250 0.5512 0.5891 1.3936 1.4366 2.2827 2.3177 3.7239 3.7987 4.2940 4.3755 5.7648 5.8612 6.9839 7.0800 8.3139 8.3176 8.6445 8.6600 k = 0.4733 0.3349-0.0000 ( 5046 PWs) bands (ev): -8.4081 -8.4033 -5.9906 -5.9865 -4.8037 -4.7969 0.1213 0.1296 0.5455 0.5957 1.3758 1.4326 2.2836 2.3293 3.6910 3.7888 4.2222 4.3267 5.8125 5.9419 6.9933 7.1210 8.3141 8.3190 8.6826 8.7024 k = 0.4667 0.3464-0.0000 ( 5046 PWs) bands (ev): -8.4047 -8.3988 -5.9874 -5.9822 -4.8112 -4.8027 0.1244 0.1351 0.5402 0.6023 1.3559 1.4261 2.2863 2.3423 3.6518 3.7699 4.1447 4.2685 5.8703 6.0329 7.0105 7.1692 8.3142 8.3206 8.7315 8.7548 k = 0.4600 0.3580-0.0000 ( 5060 PWs) bands (ev): -8.4006 -8.3935 -5.9835 -5.9773 -4.8199 -4.8099 0.1281 0.1414 0.5352 0.6088 1.3348 1.4176 2.2907 2.3563 3.6060 3.7401 4.0664 4.2046 5.9355 6.1305 7.0361 7.2242 8.3141 8.3221 8.7904 8.8167 k = 0.4533 0.3695-0.0000 ( 5060 PWs) bands (ev): -8.3957 -8.3875 -5.9789 -5.9717 -4.8299 -4.8184 0.1324 0.1484 0.5308 0.6150 1.3130 1.4077 2.2967 2.3713 3.5537 3.6972 3.9919 4.1377 6.0060 6.2321 7.0700 7.2855 8.3138 8.3236 8.8584 8.8871 k = 0.4467 0.3811-0.0000 ( 5052 PWs) bands (ev): -8.3901 -8.3807 -5.9737 -5.9655 -4.8410 -4.8281 0.1369 0.1559 0.5269 0.6210 1.2912 1.3967 2.3041 2.3871 3.4954 3.6404 3.9240 4.0696 6.0805 6.3351 7.1126 7.3523 8.3134 8.3252 8.9348 8.9654 k = 0.4400 0.3926-0.0000 ( 5042 PWs) bands (ev): -8.3838 -8.3734 -5.9679 -5.9587 -4.8532 -4.8389 0.1416 0.1638 0.5239 0.6268 1.2703 1.3851 2.3125 2.4037 3.4319 3.5713 3.8631 4.0015 6.1580 6.4378 7.1635 7.4234 8.3129 8.3269 9.0187 9.0507 k = 0.4333 0.4041-0.0000 ( 5034 PWs) bands (ev): -8.3770 -8.3656 -5.9617 -5.9514 -4.8662 -4.8507 0.1461 0.1719 0.5218 0.6322 1.2506 1.3732 2.3218 2.4209 3.3643 3.4936 3.8068 3.9341 6.2377 6.5385 7.2226 7.4978 8.3123 8.3287 9.1091 9.1423 k = 0.4267 0.4157-0.0000 ( 5030 PWs) bands (ev): -8.3697 -8.3572 -5.9550 -5.9438 -4.8799 -4.8634 0.1502 0.1798 0.5210 0.6375 1.2328 1.3612 2.3316 2.4385 3.2943 3.4116 3.7526 3.8678 6.3190 6.6357 7.2890 7.5741 8.3116 8.3307 9.2054 9.2398 k = 0.4200 0.4272-0.0000 ( 5038 PWs) bands (ev): -8.3620 -8.3486 -5.9482 -5.9360 -4.8943 -4.8767 0.1539 0.1874 0.5217 0.6427 1.2171 1.3493 2.3416 2.4564 3.2233 3.3287 3.6987 3.8027 6.4008 6.7284 7.3621 7.6512 8.3108 8.3330 9.3068 9.3425 k = 0.4133 0.4388-0.0000 ( 5044 PWs) bands (ev): -8.3540 -8.3397 -5.9411 -5.9280 -4.9090 -4.8905 0.1568 0.1944 0.5239 0.6481 1.2038 1.3373 2.3516 2.4743 3.1530 3.2475 3.6441 3.7393 6.4823 6.8157 7.4407 7.7278 8.3099 8.3356 9.4126 9.4500 k = 0.4067 0.4503-0.0000 ( 5048 PWs) bands (ev): -8.3458 -8.3306 -5.9340 -5.9200 -4.9238 -4.9046 0.1589 0.2005 0.5280 0.6541 1.1927 1.3253 2.3610 2.4920 3.0851 3.1700 3.5885 3.6779 6.5623 6.8968 7.5233 7.8029 8.3090 8.3387 9.5220 9.5618 k = 0.4000 0.4619-0.0000 ( 5046 PWs) bands (ev): -8.3376 -8.3215 -5.9270 -5.9121 -4.9385 -4.9187 0.1602 0.2055 0.5338 0.6608 1.1838 1.3129 2.3694 2.5088 3.0210 3.0977 3.5319 3.6190 6.6397 6.9711 7.6085 7.8753 8.3079 8.3423 9.6345 9.6776 k = 0.3933 0.4734-0.0000 ( 5048 PWs) bands (ev): -8.3294 -8.3126 -5.9203 -5.9044 -4.9530 -4.9326 0.1608 0.2093 0.5413 0.6685 1.1767 1.3002 2.3763 2.5243 2.9622 3.0321 3.4750 3.5632 6.7131 7.0384 7.6946 7.9441 8.3066 8.3466 9.7497 9.7967 k = 0.3867 0.4850-0.0000 ( 5052 PWs) bands (ev): -8.3214 -8.3039 -5.9138 -5.8972 -4.9668 -4.9461 0.1607 0.2117 0.5504 0.6775 1.1710 1.2867 2.3814 2.5376 2.9098 2.9747 3.4185 3.5112 6.7813 7.0983 7.7796 8.0083 8.3050 8.3516 9.8668 9.9187 k = 0.3800 0.4965-0.0000 ( 5048 PWs) bands (ev): -8.3137 -8.2956 -5.9079 -5.8905 -4.9798 -4.9588 0.1600 0.2128 0.5607 0.6877 1.1665 1.2725 2.3841 2.5481 2.8645 2.9269 3.3634 3.4635 6.8432 7.1508 7.8617 8.0669 8.3029 8.3576 9.9853 10.0429 k = 0.3733 0.5081-0.0000 ( 5050 PWs) bands (ev): -8.3065 -8.2879 -5.9026 -5.8844 -4.9917 -4.9706 0.1591 0.2129 0.5718 0.6990 1.1626 1.2576 2.3844 2.5549 2.8261 2.8904 3.3108 3.4209 6.8976 7.1958 7.9389 8.1188 8.3002 8.3646 10.1045 10.1686 k = 0.3667 0.5196-0.0000 ( 5050 PWs) bands (ev): -8.3000 -8.2810 -5.8980 -5.8792 -5.0022 -4.9811 0.1580 0.2120 0.5831 0.7110 1.1592 1.2421 2.3824 2.5581 2.7945 2.8653 3.2622 3.3839 6.9439 7.2335 8.0095 8.1628 8.2966 8.3728 10.2231 10.2947 k = 0.3600 0.5312-0.0000 ( 5050 PWs) bands (ev): -8.2943 -8.2749 -5.8941 -5.8748 -5.0112 -4.9900 0.1570 0.2105 0.5940 0.7232 1.1560 1.2265 2.3789 2.5579 2.7694 2.8503 3.2191 3.3532 6.9816 7.2638 8.0714 8.1981 8.2921 8.3822 10.3392 10.4198 k = 0.3533 0.5427-0.0000 ( 5054 PWs) bands (ev): -8.2896 -8.2699 -5.8912 -5.8714 -5.0184 -4.9973 0.1561 0.2088 0.6038 0.7347 1.1531 1.2119 2.3748 2.5556 2.7509 2.8424 3.1833 3.3293 7.0104 7.2870 8.1230 8.2245 8.2865 8.3922 10.4489 10.5414 k = 0.3467 0.5543-0.0000 ( 5062 PWs) bands (ev): -8.2861 -8.2661 -5.8891 -5.8690 -5.0237 -5.0027 0.1555 0.2071 0.6116 0.7444 1.1506 1.1994 2.3711 2.5525 2.7388 2.8385 3.1565 3.3122 7.0305 7.3033 8.1619 8.2430 8.2802 8.4015 10.5455 10.6542 k = 0.3400 0.5658-0.0000 ( 5060 PWs) bands (ev): -8.2838 -8.2637 -5.8879 -5.8676 -5.0269 -5.0059 0.1551 0.2059 0.6168 0.7512 1.1486 1.1909 2.3687 2.5497 2.7326 2.8361 3.1402 3.3022 7.0422 7.3128 8.1857 8.2561 8.2735 8.4084 10.6155 10.7460 k = 0.3333 0.5774-0.0000 ( 5052 PWs) bands (ev): -8.2830 -8.2629 -5.8875 -5.8672 -5.0280 -5.0070 0.1549 0.2054 0.6186 0.7537 1.1476 1.1879 2.3679 2.5486 2.7308 2.8351 3.1349 3.2990 7.0460 7.3160 8.1932 8.2644 8.2674 8.4110 10.6409 10.7842 k = 0.3333 0.5774-0.0000 ( 5052 PWs) bands (ev): -8.2830 -8.2629 -5.8875 -5.8672 -5.0280 -5.0070 0.1549 0.2054 0.6186 0.7537 1.1476 1.1879 2.3679 2.5486 2.7308 2.8351 3.1349 3.2990 7.0460 7.3160 8.1932 8.2644 8.2674 8.4110 10.6409 10.7842 k = 0.3265 0.5656-0.0000 ( 5062 PWs) bands (ev): -8.2839 -8.2638 -5.8879 -5.8676 -5.0269 -5.0059 0.1551 0.2060 0.6166 0.7508 1.1492 1.1911 2.3687 2.5501 2.7319 2.8371 3.1400 3.3022 7.0423 7.3128 8.1870 8.2567 8.2716 8.4079 10.6201 10.7584 k = 0.3197 0.5538-0.0000 ( 5070 PWs) bands (ev): -8.2866 -8.2666 -5.8889 -5.8689 -5.0235 -5.0024 0.1555 0.2079 0.6106 0.7417 1.1550 1.2001 2.3709 2.5554 2.7340 2.8455 3.1538 3.3114 7.0316 7.3036 8.1714 8.2449 8.2703 8.3984 10.5743 10.7094 k = 0.3129 0.5420-0.0000 ( 5064 PWs) bands (ev): -8.2913 -8.2715 -5.8905 -5.8708 -5.0179 -4.9966 0.1562 0.2112 0.6007 0.7266 1.1660 1.2146 2.3745 2.5650 2.7367 2.8623 3.1744 3.3259 7.0147 7.2888 8.1495 8.2296 8.2616 8.3822 10.5195 10.6546 k = 0.3061 0.5302-0.0000 ( 5064 PWs) bands (ev): -8.2980 -8.2784 -5.8924 -5.8732 -5.0103 -4.9887 0.1573 0.2161 0.5875 0.7064 1.1823 1.2337 2.3793 2.5787 2.7413 2.8877 3.2001 3.3452 6.9923 7.2687 8.1228 8.2105 8.2455 8.3596 10.4620 10.5981 k = 0.2993 0.5184-0.0000 ( 5062 PWs) bands (ev): -8.3068 -8.2876 -5.8945 -5.8760 -5.0007 -4.9787 0.1588 0.2225 0.5719 0.6823 1.2032 1.2570 2.3859 2.5959 2.7504 2.9207 3.2295 3.3684 6.9648 7.2436 8.0922 8.1876 8.2228 8.3312 10.4045 10.5414 k = 0.2925 0.5067-0.0000 ( 5072 PWs) bands (ev): -8.3179 -8.2990 -5.8968 -5.8790 -4.9892 -4.9668 0.1609 0.2305 0.5548 0.6555 1.2281 1.2839 2.3948 2.6157 2.7659 2.9599 3.2616 3.3951 6.9331 7.2140 8.0580 8.1608 8.1944 8.2977 10.3480 10.4851 k = 0.2857 0.4949-0.0000 ( 5076 PWs) bands (ev): -8.3312 -8.3127 -5.8991 -5.8821 -4.9760 -4.9530 0.1635 0.2401 0.5369 0.6273 1.2562 1.3140 2.4068 2.6373 2.7891 3.0042 3.2957 3.4248 6.8975 7.1803 8.0207 8.1301 8.1614 8.2600 10.2930 10.4297 k = 0.2789 0.4831-0.0000 ( 5068 PWs) bands (ev): -8.3468 -8.3287 -5.9014 -5.8853 -4.9612 -4.9376 0.1667 0.2513 0.5191 0.5990 1.2869 1.3467 2.4224 2.6609 2.8197 3.0529 3.3313 3.4570 6.8586 7.1427 7.9805 8.0957 8.1248 8.2190 10.2401 10.3754 k = 0.2721 0.4713-0.0000 ( 5068 PWs) bands (ev): -8.3645 -8.3468 -5.9035 -5.8883 -4.9450 -4.9208 0.1702 0.2642 0.5020 0.5719 1.3198 1.3817 2.4422 2.6870 2.8569 3.1051 3.3680 3.4915 6.8169 7.1017 7.9375 8.0577 8.0854 8.1758 10.1893 10.3225 k = 0.2653 0.4595-0.0000 ( 5068 PWs) bands (ev): -8.3844 -8.3671 -5.9055 -5.8913 -4.9275 -4.9026 0.1740 0.2789 0.4859 0.5474 1.3543 1.4187 2.4663 2.7164 2.8994 3.1603 3.4055 3.5280 6.7728 7.0575 7.8918 8.0165 8.0435 8.1315 10.1410 10.2711 k = 0.2585 0.4477-0.0000 ( 5068 PWs) bands (ev): -8.4063 -8.3894 -5.9074 -5.8942 -4.9087 -4.8831 0.1777 0.2951 0.4706 0.5275 1.3903 1.4574 2.4951 2.7496 2.9460 3.2176 3.4436 3.5662 6.7267 7.0106 7.8434 7.9723 8.0000 8.0870 10.0953 10.2214 k = 0.2517 0.4360-0.0000 ( 5062 PWs) bands (ev): -8.4302 -8.4136 -5.9093 -5.8971 -4.8889 -4.8627 0.1810 0.3127 0.4560 0.5143 1.4276 1.4977 2.5285 2.7871 2.9954 3.2766 3.4823 3.6062 6.6791 6.9613 7.7925 7.9249 7.9557 8.0430 10.0524 10.1736 k = 0.2449 0.4242-0.0000 ( 5064 PWs) bands (ev): -8.4558 -8.4396 -5.9113 -5.8999 -4.8682 -4.8412 0.1839 0.3305 0.4432 0.5089 1.4658 1.5394 2.5665 2.8290 3.0469 3.3366 3.5215 3.6477 6.6302 6.9098 7.7392 7.8739 7.9123 7.9999 10.0125 10.1280 k = 0.2381 0.4124-0.0000 ( 5070 PWs) bands (ev): -8.4832 -8.4672 -5.9133 -5.9028 -4.8466 -4.8190 0.1861 0.3456 0.4364 0.5113 1.5049 1.5823 2.6088 2.8753 3.0995 3.3966 3.5612 3.6909 6.5804 6.8564 7.6837 7.8195 7.8705 7.9578 9.9757 10.0847 k = 0.2313 0.4006-0.0000 ( 5070 PWs) bands (ev): -8.5119 -8.4963 -5.9156 -5.9059 -4.8244 -4.7961 0.1878 0.3532 0.4417 0.5210 1.5448 1.6262 2.6553 2.9258 3.1527 3.4558 3.6019 3.7358 6.5301 6.8015 7.6263 7.7624 7.8305 7.9166 9.9422 10.0441 k = 0.2245 0.3888-0.0000 ( 5070 PWs) bands (ev): -8.5420 -8.5267 -5.9182 -5.9092 -4.8015 -4.7726 0.1895 0.3523 0.4612 0.5373 1.5852 1.6710 2.7057 2.9803 3.2057 3.5130 3.6440 3.7825 6.4794 6.7452 7.5675 7.7033 7.7924 7.8762 9.9123 10.0064 k = 0.2177 0.3770-0.0000 ( 5066 PWs) bands (ev): -8.5733 -8.5582 -5.9211 -5.9128 -4.7781 -4.7487 0.1916 0.3477 0.4909 0.5596 1.6261 1.7166 2.7598 3.0385 3.2580 3.5669 3.6881 3.8311 6.4285 6.6878 7.5078 7.6431 7.7560 7.8367 9.8860 9.9720 k = 0.2109 0.3653-0.0000 ( 5062 PWs) bands (ev): -8.6054 -8.5905 -5.9246 -5.9169 -4.7543 -4.7244 0.1947 0.3435 0.5272 0.5875 1.6673 1.7629 2.8171 3.0999 3.3091 3.6165 3.7349 3.8816 6.3778 6.6295 7.4476 7.5823 7.7212 7.7981 9.8636 9.9409 k = 0.2041 0.3535-0.0000 ( 5065 PWs) bands (ev): -8.6383 -8.6237 -5.9286 -5.9214 -4.7303 -4.7000 0.1993 0.3418 0.5685 0.6206 1.7087 1.8095 2.8774 3.1640 3.3588 3.6613 3.7841 3.9340 6.3273 6.5703 7.3873 7.5214 7.6879 7.7605 9.8451 9.9137 k = 0.1973 0.3417-0.0000 ( 5059 PWs) bands (ev): -8.6717 -8.6573 -5.9332 -5.9265 -4.7062 -4.6755 0.2061 0.3434 0.6138 0.6585 1.7501 1.8565 2.9402 3.2299 3.4070 3.7017 3.8353 3.9882 6.2770 6.5104 7.3275 7.4609 7.6561 7.7238 9.8308 9.8904 k = 0.1905 0.3299-0.0000 ( 5055 PWs) bands (ev): -8.7055 -8.6914 -5.9384 -5.9321 -4.6821 -4.6512 0.2155 0.3490 0.6626 0.7013 1.7914 1.9037 3.0052 3.2964 3.4541 3.7383 3.8873 4.0438 6.2272 6.4499 7.2687 7.4013 7.6256 7.6883 9.8207 9.8712 k = 0.1837 0.3181-0.0000 ( 5051 PWs) bands (ev): -8.7395 -8.7256 -5.9442 -5.9383 -4.6581 -4.6271 0.2279 0.3588 0.7142 0.7488 1.8324 1.9509 3.0719 3.3616 3.5014 3.7721 3.9394 4.1002 6.1776 6.3889 7.2115 7.3429 7.5963 7.6539 9.8149 9.8564 k = 0.1769 0.3063-0.0000 ( 5047 PWs) bands (ev): -8.7735 -8.7599 -5.9507 -5.9452 -4.6343 -4.6033 0.2436 0.3732 0.7680 0.8012 1.8731 1.9981 3.1398 3.4219 3.5516 3.8037 3.9909 4.1570 6.1282 6.3275 7.1563 7.2862 7.5682 7.6207 9.8136 9.8462 k = 0.1701 0.2946-0.0000 ( 5057 PWs) bands (ev): -8.8074 -8.7941 -5.9578 -5.9526 -4.6110 -4.5800 0.2629 0.3923 0.8232 0.8587 1.9133 2.0451 3.2083 3.4736 3.6078 3.8337 4.0415 4.2133 6.0788 6.2657 7.1038 7.2318 7.5411 7.5888 9.8167 9.8406 k = 0.1633 0.2828-0.0000 ( 5055 PWs) bands (ev): -8.8410 -8.8280 -5.9655 -5.9605 -4.5881 -4.5574 0.2860 0.4161 0.8797 0.9207 1.9530 2.0918 3.2766 3.5144 3.6715 3.8626 4.0906 4.2686 6.0292 6.2038 7.0546 7.1799 7.5148 7.5582 9.8243 9.8398 k = 0.1565 0.2710-0.0000 ( 5055 PWs) bands (ev): -8.8742 -8.8615 -5.9738 -5.9690 -4.5659 -4.5356 0.3131 0.4449 0.9374 0.9869 1.9920 2.1382 3.3440 3.5455 3.7407 3.8911 4.1382 4.3222 5.9792 6.1420 7.0092 7.1312 7.4892 7.5290 9.8360 9.8444 k = 0.1497 0.2592-0.0000 ( 5057 PWs) bands (ev): -8.9068 -8.8945 -5.9825 -5.9779 -4.5445 -4.5145 0.3442 0.4785 0.9964 1.0564 2.0304 2.1842 3.4092 3.5688 3.8123 3.9202 4.1838 4.3736 5.9283 6.0808 6.9682 7.0859 7.4640 7.5010 9.8493 9.8569 k = 0.1429 0.2474-0.0000 ( 5051 PWs) bands (ev): -8.9387 -8.9267 -5.9916 -5.9872 -4.5238 -4.4945 0.3793 0.5169 1.0565 1.1289 2.0682 2.2298 3.4710 3.5857 3.8826 3.9523 4.2274 4.4224 5.8765 6.0204 6.9323 7.0446 7.4392 7.4743 9.8639 9.8777 k = 0.1361 0.2357-0.0000 ( 5051 PWs) bands (ev): -8.9698 -8.9582 -6.0010 -5.9969 -4.5041 -4.4754 0.4185 0.5602 1.1175 1.2038 2.1054 2.2749 3.5278 3.5970 3.9446 3.9936 4.2686 4.4680 5.8237 5.9614 6.9018 7.0075 7.4145 7.4486 9.8825 9.9041 k = 0.1293 0.2239-0.0000 ( 5039 PWs) bands (ev): -8.9999 -8.9888 -6.0107 -6.0067 -4.4854 -4.4575 0.4616 0.6080 1.1789 1.2807 2.1421 2.3195 3.5777 3.6034 3.9913 4.0505 4.3075 4.5102 5.7703 5.9042 6.8771 6.9750 7.3898 7.4237 9.9058 9.9354 k = 0.1224 0.2121-0.0000 ( 5039 PWs) bands (ev): -9.0291 -9.0184 -6.0205 -6.0167 -4.4676 -4.4407 0.5084 0.6603 1.2405 1.3591 2.1783 2.3635 3.6031 3.6207 4.0315 4.1138 4.3441 4.5485 5.7169 5.8491 6.8585 6.9474 7.3651 7.3993 9.9338 9.9716 k = 0.1156 0.2003-0.0000 ( 5051 PWs) bands (ev): -9.0571 -9.0469 -6.0304 -6.0268 -4.4510 -4.4250 0.5589 0.7168 1.3018 1.4386 2.2143 2.4070 3.5994 3.6524 4.0724 4.1754 4.3783 4.5826 5.6648 5.7964 6.8462 6.9248 7.3403 7.3749 9.9665 10.0125 k = 0.1088 0.1885-0.0000 ( 5055 PWs) bands (ev): -9.0839 -9.0742 -6.0403 -6.0369 -4.4355 -4.4106 0.6125 0.7770 1.3626 1.5187 2.2501 2.4499 3.5900 3.6746 4.1151 4.2324 4.4103 4.6124 5.6154 5.7463 6.8401 6.9074 7.3153 7.3505 10.0039 10.0582 k = 0.1020 0.1767-0.0000 ( 5051 PWs) bands (ev): -9.1094 -9.1002 -6.0501 -6.0468 -4.4210 -4.3973 0.6691 0.8407 1.4226 1.5990 2.2861 2.4921 3.5749 3.6870 4.1586 4.2834 4.4401 4.6377 5.5701 5.6990 6.8401 6.8955 7.2902 7.3256 10.0457 10.1084 k = 0.0952 0.1650-0.0000 ( 5047 PWs) bands (ev): -9.1336 -9.1249 -6.0596 -6.0566 -4.4077 -4.3852 0.7283 0.9071 1.4815 1.6788 2.3223 2.5334 3.5540 3.6904 4.2010 4.3276 4.4680 4.6588 5.5302 5.6549 6.8456 6.8891 7.2650 7.3001 10.0917 10.1630 k = 0.0884 0.1532-0.0000 ( 5061 PWs) bands (ev): -9.1564 -9.1482 -6.0689 -6.0661 -4.3954 -4.3743 0.7894 0.9756 1.5395 1.7577 2.3589 2.5736 3.5268 3.6856 4.2398 4.3647 4.4944 4.6764 5.4964 5.6145 6.8559 6.8886 7.2401 7.2740 10.1416 10.2218 k = 0.0816 0.1414-0.0000 ( 5061 PWs) bands (ev): -9.1776 -9.1700 -6.0778 -6.0752 -4.3842 -4.3645 0.8520 1.0452 1.5966 1.8351 2.3960 2.6125 3.4929 3.6736 4.2726 4.3934 4.5209 4.6919 5.4686 5.5783 6.8692 6.8948 7.2157 7.2475 10.1945 10.2841 k = 0.0748 0.1296-0.0000 ( 5073 PWs) bands (ev): -9.1973 -9.1903 -6.0863 -6.0839 -4.3740 -4.3558 0.9155 1.1147 1.6535 1.9105 2.4334 2.6498 3.4523 3.6550 4.2983 4.4112 4.5501 4.7068 5.4457 5.5466 6.8832 6.9088 7.1926 7.2210 10.2494 10.3490 k = 0.0680 0.1178-0.0000 ( 5075 PWs) bands (ev): -9.2155 -9.2091 -6.0943 -6.0920 -4.3649 -4.3482 0.9792 1.1825 1.7109 1.9835 2.4709 2.6853 3.4048 3.6304 4.3166 4.4170 4.5841 4.7223 5.4258 5.5199 6.8967 6.9293 7.1718 7.1953 10.3045 10.4149 k = 0.0612 0.1060-0.0000 ( 5083 PWs) bands (ev): -9.2320 -9.2262 -6.1017 -6.0997 -4.3567 -4.3415 1.0423 1.2469 1.7700 2.0537 2.5076 2.7186 3.3510 3.6006 4.3285 4.4122 4.6224 4.7392 5.4071 5.4978 6.9100 6.9528 7.1548 7.1719 10.3564 10.4787 k = 0.0544 0.0943-0.0000 ( 5079 PWs) bands (ev): -9.2468 -9.2416 -6.1085 -6.1066 -4.3494 -4.3358 1.1041 1.3058 1.8321 2.1208 2.5423 2.7493 3.2919 3.5658 4.3352 4.4004 4.6630 4.7573 5.3887 5.4792 6.9218 6.9753 7.1430 7.1535 10.4004 10.5347 k = 0.0476 0.0825-0.0000 ( 5087 PWs) bands (ev): -9.2599 -9.2554 -6.1146 -6.1130 -4.3430 -4.3311 1.1636 1.3573 1.8987 2.1849 2.5731 2.7765 3.2295 3.5266 4.3380 4.3850 4.7040 4.7763 5.3705 5.4623 6.9302 6.9916 7.1372 7.1454 10.4300 10.5725 k = 0.0408 0.0707-0.0000 ( 5095 PWs) bands (ev): -9.2713 -9.2674 -6.1199 -6.1185 -4.3374 -4.3271 1.2200 1.3998 1.9707 2.2458 2.5978 2.7980 3.1682 3.4837 4.3379 4.3689 4.7437 4.7957 5.3534 5.4455 6.9341 6.9967 7.1405 7.1493 10.4400 10.5785 k = 0.0340 0.0589-0.0000 ( 5103 PWs) bands (ev): -9.2809 -9.2777 -6.1245 -6.1234 -4.3326 -4.3240 1.2726 1.4324 2.0483 2.3036 2.6143 2.8072 3.1161 3.4378 4.3357 4.3541 4.7808 4.8150 5.3382 5.4275 6.9339 6.9907 7.1541 7.1611 10.4316 10.5509 k = 0.0272 0.0471-0.0000 ( 5115 PWs) bands (ev): -9.2888 -9.2861 -6.1283 -6.1274 -4.3286 -4.3217 1.3204 1.4549 2.1311 2.3580 2.6211 2.7928 3.0865 3.3896 4.3324 4.3418 4.8137 4.8335 5.3263 5.4081 6.9315 6.9786 7.1730 7.1771 10.4121 10.5058 k = 0.0204 0.0353-0.0000 ( 5111 PWs) bands (ev): -9.2948 -9.2928 -6.1312 -6.1305 -4.3253 -4.3201 1.3627 1.4673 2.2180 2.4084 2.6179 2.7479 3.0872 3.3400 4.3284 4.3327 4.8409 4.8502 5.3188 5.3876 6.9290 6.9649 7.1918 7.1936 10.3906 10.4588 k = 0.0136 0.0236-0.0000 ( 5111 PWs) bands (ev): -9.2991 -9.2977 -6.1333 -6.1328 -4.3227 -4.3193 1.3988 1.4704 2.3072 2.4533 2.6056 2.6811 3.1113 3.2899 4.3244 4.3268 4.8610 4.8640 5.3170 5.3670 6.9279 6.9521 7.2071 7.2077 10.3739 10.4183 k = 0.0068 0.0118-0.0000 ( 5115 PWs) bands (ev): -9.3015 -9.3008 -6.1345 -6.1343 -4.3208 -4.3191 1.4282 1.4645 2.3956 2.4864 2.5866 2.6084 3.1485 3.2404 4.3220 4.3233 4.8730 4.8734 5.3215 5.3479 6.9294 6.9415 7.2170 7.2171 10.3666 10.3884 k = 0.0000 0.0000 0.0000 ( 5107 PWs) bands (ev): -9.3021 -9.3021 -6.1349 -6.1349 -4.3196 -4.3196 1.4502 1.4502 2.4714 2.4714 2.5718 2.5718 3.1926 3.1926 4.3216 4.3216 4.8769 4.8769 5.3322 5.3322 6.9339 6.9339 7.2204 7.2204 10.3711 10.3711 k = 0.0000 0.0000 0.0000 ( 5107 PWs) bands (ev): -9.3021 -9.3021 -6.1349 -6.1349 -4.3196 -4.3196 1.4502 1.4502 2.4714 2.4714 2.5718 2.5718 3.1926 3.1926 4.3216 4.3216 4.8769 4.8769 5.3322 5.3322 6.9339 6.9339 7.2204 7.2204 10.3711 10.3711 k = 0.0000 0.0000 0.0138 ( 5119 PWs) bands (ev): -9.3018 -9.3018 -6.1368 -6.1368 -4.3169 -4.3169 1.4489 1.4489 2.4682 2.4682 2.5718 2.5718 3.1957 3.1957 4.3233 4.3233 4.8775 4.8776 5.3307 5.3307 6.9314 6.9314 7.2185 7.2186 10.3747 10.3747 k = 0.0000 0.0000 0.0275 ( 5113 PWs) bands (ev): -9.3012 -9.3012 -6.1424 -6.1424 -4.3090 -4.3090 1.4449 1.4449 2.4589 2.4589 2.5717 2.5717 3.2047 3.2047 4.3284 4.3284 4.8796 4.8798 5.3264 5.3264 6.9241 6.9241 7.2129 7.2132 10.3849 10.3849 k = 0.0000 0.0000 0.0413 ( 5113 PWs) bands (ev): -9.3002 -9.3002 -6.1517 -6.1517 -4.2960 -4.2960 1.4383 1.4383 2.4442 2.4442 2.5715 2.5715 3.2190 3.2190 4.3369 4.3369 4.8830 4.8833 5.3193 5.3193 6.9121 6.9121 7.2039 7.2043 10.3997 10.3997 k = 0.0000 0.0000 0.0551 ( 5107 PWs) bands (ev): -9.2987 -9.2987 -6.1642 -6.1642 -4.2783 -4.2783 1.4290 1.4290 2.4250 2.4250 2.5713 2.5713 3.2378 3.2378 4.3485 4.3485 4.8877 4.8881 5.3095 5.3095 6.8956 6.8956 7.1914 7.1919 10.4151 10.4151 k = 0.0000 0.0000 0.0688 ( 5113 PWs) bands (ev): -9.2969 -9.2969 -6.1796 -6.1796 -4.2563 -4.2563 1.4172 1.4172 2.4026 2.4026 2.5710 2.5711 3.2601 3.2601 4.3631 4.3631 4.8937 4.8942 5.2971 5.2971 6.8751 6.8751 7.1759 7.1765 10.4241 10.4241 k = 0.0000 0.0000 0.0826 ( 5107 PWs) bands (ev): -9.2948 -9.2948 -6.1975 -6.1975 -4.2306 -4.2306 1.4029 1.4029 2.3778 2.3778 2.5707 2.5708 3.2851 3.2851 4.3805 4.3805 4.9009 4.9014 5.2825 5.2825 6.8510 6.8510 7.1575 7.1583 10.4185 10.4185 k = 0.0000 0.0000 0.0963 ( 5094 PWs) bands (ev): -9.2924 -9.2924 -6.2174 -6.2174 -4.2018 -4.2018 1.3862 1.3862 2.3519 2.3519 2.5703 2.5704 3.3118 3.3118 4.4004 4.4004 4.9091 4.9097 5.2658 5.2658 6.8238 6.8238 7.1368 7.1376 10.3954 10.3954 k = 0.0000 0.0000 0.1101 ( 5076 PWs) bands (ev): -9.2897 -9.2897 -6.2388 -6.2388 -4.1704 -4.1704 1.3674 1.3674 2.3256 2.3256 2.5700 2.5701 3.3397 3.3397 4.4224 4.4224 4.9184 4.9190 5.2472 5.2472 6.7939 6.7939 7.1139 7.1148 10.3596 10.3596 k = 0.0000 0.0000 0.1239 ( 5088 PWs) bands (ev): -9.2868 -9.2868 -6.2612 -6.2612 -4.1372 -4.1372 1.3465 1.3465 2.2997 2.2997 2.5695 2.5697 3.3681 3.3681 4.4463 4.4463 4.9284 4.9291 5.2272 5.2272 6.7620 6.7620 7.0895 7.0904 10.3170 10.3170 k = 0.0000 0.0000 0.1376 ( 5088 PWs) bands (ev): -9.2837 -9.2837 -6.2842 -6.2842 -4.1028 -4.1028 1.3240 1.3240 2.2746 2.2746 2.5691 2.5692 3.3965 3.3965 4.4717 4.4717 4.9392 4.9399 5.2060 5.2060 6.7286 6.7286 7.0638 7.0648 10.2723 10.2723 k = 0.0000 0.0000 0.1514 ( 5094 PWs) bands (ev): -9.2805 -9.2805 -6.3072 -6.3072 -4.0679 -4.0679 1.3002 1.3002 2.2510 2.2510 2.5687 2.5688 3.4247 3.4247 4.4980 4.4980 4.9504 4.9512 5.1840 5.1840 6.6943 6.6943 7.0375 7.0385 10.2277 10.2277 k = 0.0000 0.0000 0.1652 ( 5082 PWs) bands (ev): -9.2773 -9.2773 -6.3299 -6.3299 -4.0330 -4.0330 1.2756 1.2756 2.2290 2.2290 2.5682 2.5683 3.4521 3.4521 4.5249 4.5249 4.9620 4.9627 5.1616 5.1616 6.6597 6.6597 7.0109 7.0119 10.1850 10.1850 k = 0.0000 0.0000 0.1789 ( 5076 PWs) bands (ev): -9.2741 -9.2741 -6.3519 -6.3519 -3.9987 -3.9987 1.2506 1.2506 2.2088 2.2088 2.5678 2.5679 3.4785 3.4785 4.5519 4.5519 4.9737 4.9744 5.1391 5.1391 6.6253 6.6253 6.9845 6.9855 10.1447 10.1447 k = 0.0000 0.0000 0.1927 ( 5070 PWs) bands (ev): -9.2710 -9.2710 -6.3729 -6.3729 -3.9657 -3.9657 1.2258 1.2258 2.1907 2.1907 2.5674 2.5675 3.5036 3.5036 4.5786 4.5786 4.9852 4.9860 5.1171 5.1171 6.5918 6.5918 6.9589 6.9599 10.1077 10.1077 k = 0.0000 0.0000 0.2064 ( 5058 PWs) bands (ev): -9.2680 -9.2680 -6.3924 -6.3924 -3.9345 -3.9345 1.2016 1.2016 2.1746 2.1746 2.5670 2.5671 3.5272 3.5272 4.6043 4.6043 4.9965 4.9972 5.0958 5.0958 6.5596 6.5596 6.9345 6.9354 10.0740 10.0740 k = 0.0000 0.0000 0.2202 ( 5058 PWs) bands (ev): -9.2651 -9.2651 -6.4103 -6.4103 -3.9056 -3.9056 1.1787 1.1787 2.1605 2.1605 2.5666 2.5667 3.5489 3.5489 4.6286 4.6286 5.0071 5.0078 5.0758 5.0758 6.5295 6.5295 6.9116 6.9125 10.0440 10.0440 k = 0.0000 0.0000 0.2340 ( 5064 PWs) bands (ev): -9.2626 -9.2626 -6.4263 -6.4263 -3.8795 -3.8795 1.1576 1.1576 2.1485 2.1485 2.5663 2.5663 3.5684 3.5684 4.6510 4.6510 5.0170 5.0176 5.0574 5.0574 6.5019 6.5019 6.8909 6.8917 10.0179 10.0179 k = 0.0000 0.0000 0.2477 ( 5064 PWs) bands (ev): -9.2603 -9.2603 -6.4402 -6.4402 -3.8567 -3.8567 1.1388 1.1388 2.1384 2.1384 2.5660 2.5660 3.5856 3.5856 4.6710 4.6710 5.0258 5.0264 5.0411 5.0411 6.4775 6.4775 6.8726 6.8733 9.9956 9.9956 k = 0.0000 0.0000 0.2615 ( 5064 PWs) bands (ev): -9.2584 -9.2584 -6.4518 -6.4518 -3.8374 -3.8374 1.1228 1.1228 2.1302 2.1302 2.5657 2.5658 3.6000 3.6000 4.6880 4.6880 5.0272 5.0272 5.0334 5.0339 6.4566 6.4566 6.8571 6.8577 9.9774 9.9774 k = 0.0000 0.0000 0.2753 ( 5076 PWs) bands (ev): -9.2569 -9.2569 -6.4610 -6.4610 -3.8221 -3.8221 1.1099 1.1099 2.1239 2.1239 2.5655 2.5656 3.6115 3.6115 4.7018 4.7018 5.0160 5.0160 5.0395 5.0399 6.4399 6.4399 6.8447 6.8452 9.9631 9.9631 k = 0.0000 0.0000 0.2890 ( 5076 PWs) bands (ev): -9.2557 -9.2557 -6.4677 -6.4677 -3.8110 -3.8110 1.1004 1.1004 2.1195 2.1195 2.5654 2.5654 3.6199 3.6199 4.7118 4.7118 5.0078 5.0078 5.0441 5.0443 6.4276 6.4276 6.8357 6.8360 9.9530 9.9530 k = 0.0000 0.0000 0.3028 ( 5058 PWs) bands (ev): -9.2550 -9.2550 -6.4717 -6.4717 -3.8042 -3.8042 1.0946 1.0946 2.1168 2.1168 2.5653 2.5653 3.6250 3.6250 4.7180 4.7180 5.0028 5.0028 5.0469 5.0470 6.4201 6.4201 6.8303 6.8305 9.9468 9.9468 k = 0.0000 0.0000 0.3165 ( 5070 PWs) bands (ev): -9.2548 -9.2548 -6.4730 -6.4730 -3.8020 -3.8020 1.0927 1.0927 2.1160 2.1160 2.5653 2.5653 3.6267 3.6267 4.7201 4.7201 5.0012 5.0012 5.0478 5.0478 6.4176 6.4176 6.8285 6.8285 9.9448 9.9448 k = 0.0000 0.0000 0.3165 ( 5070 PWs) bands (ev): -9.2548 -9.2548 -6.4730 -6.4730 -3.8020 -3.8020 1.0927 1.0927 2.1160 2.1160 2.5653 2.5653 3.6267 3.6267 4.7201 4.7201 5.0012 5.0012 5.0478 5.0478 6.4176 6.4176 6.8285 6.8285 9.9448 9.9448 k = 0.0119 0.0069 0.3165 ( 5062 PWs) bands (ev): -9.2543 -9.2536 -6.4725 -6.4721 -3.8041 -3.8023 1.0813 1.1035 2.1008 2.1275 2.5605 2.5606 3.6121 3.6415 4.6944 4.7136 4.9564 4.9776 5.0823 5.1006 6.4118 6.4374 6.8329 6.8329 9.9485 9.9498 k = 0.0238 0.0137 0.3165 ( 5056 PWs) bands (ev): -9.2519 -9.2505 -6.4706 -6.4697 -3.8088 -3.8050 1.0693 1.1137 2.0818 2.1358 2.5461 2.5470 3.5974 3.6561 4.6362 4.6816 4.9182 4.9380 5.1301 5.1816 6.4197 6.4706 6.8460 6.8464 9.9607 9.9632 k = 0.0357 0.0206 0.3165 ( 5060 PWs) bands (ev): -9.2477 -9.2456 -6.4673 -6.4659 -3.8159 -3.8103 1.0566 1.1232 2.0586 2.1410 2.5226 2.5257 3.5821 3.6696 4.5558 4.6310 4.8913 4.9017 5.1781 5.2656 6.4400 6.5156 6.8681 6.8691 9.9810 9.9847 k = 0.0476 0.0275 0.3165 ( 5064 PWs) bands (ev): -9.2418 -9.2389 -6.4625 -6.4607 -3.8254 -3.8180 1.0431 1.1321 2.0309 2.1435 2.4906 2.4979 3.5652 3.6808 4.4644 4.5681 4.8679 4.8681 5.2249 5.3483 6.4710 6.5699 6.8995 6.9016 10.0086 10.0134 k = 0.0595 0.0344 0.3165 ( 5068 PWs) bands (ev): -9.2340 -9.2305 -6.4564 -6.4541 -3.8374 -3.8282 1.0286 1.1402 1.9984 2.1435 2.4511 2.4653 3.5456 3.6884 4.3693 4.4981 4.8350 4.8444 5.2706 5.4278 6.5106 6.6304 6.9408 6.9438 10.0424 10.0481 k = 0.0714 0.0412 0.3165 ( 5074 PWs) bands (ev): -9.2245 -9.2203 -6.4489 -6.4461 -3.8517 -3.8408 1.0131 1.1472 1.9609 2.1408 2.4053 2.4295 3.5222 3.6906 4.2745 4.4252 4.8018 4.8183 5.3159 5.5035 6.5568 6.6940 6.9925 6.9957 10.0805 10.0871 k = 0.0833 0.0481 0.3165 ( 5076 PWs) bands (ev): -9.2133 -9.2083 -6.4400 -6.4368 -3.8685 -3.8558 0.9963 1.1530 1.9184 2.1353 2.3548 2.3921 3.4940 3.6859 4.1831 4.3519 4.7677 4.7894 5.3615 5.5752 6.6080 6.7582 7.0541 7.0564 10.1204 10.1278 k = 0.0952 0.0550 0.3165 ( 5084 PWs) bands (ev): -9.2003 -9.1947 -6.4299 -6.4262 -3.8876 -3.8733 0.9781 1.1571 1.8710 2.1260 2.3017 2.3545 3.4604 3.6725 4.0976 4.2804 4.7323 4.7578 5.4079 5.6430 6.6628 6.8215 7.1245 7.1246 10.1577 10.1659 k = 0.1071 0.0619 0.3165 ( 5088 PWs) bands (ev): -9.1857 -9.1794 -6.4184 -6.4144 -3.9090 -3.8931 0.9584 1.1591 1.8192 2.1103 2.2497 2.3177 3.4213 3.6490 4.0201 4.2119 4.6958 4.7237 5.4556 5.7074 6.7201 6.8835 7.1986 7.2012 10.1849 10.1941 k = 0.1190 0.0687 0.3165 ( 5084 PWs) bands (ev): -9.1694 -9.1625 -6.4058 -6.4013 -3.9326 -3.9153 0.9369 1.1585 1.7636 2.0826 2.2054 2.2824 3.3770 3.6147 3.9521 4.1469 4.6581 4.6875 5.5047 5.7687 6.7792 6.9445 7.2764 7.2814 10.1899 10.2012 k = 0.1310 0.0756 0.3165 ( 5086 PWs) bands (ev): -9.1515 -9.1439 -6.3920 -6.3871 -3.9585 -3.9397 0.9135 1.1544 1.7054 2.0378 2.1748 2.2492 3.3280 3.5704 3.8936 4.0858 4.6194 4.6496 5.5552 5.8273 6.8395 7.0048 7.3556 7.3621 10.1651 10.1798 k = 0.1429 0.0825 0.3165 ( 5090 PWs) bands (ev): -9.1320 -9.1239 -6.3770 -6.3718 -3.9864 -3.9664 0.8881 1.1459 1.6458 1.9790 2.1556 2.2183 3.2755 3.5188 3.8430 4.0283 4.5800 4.6103 5.6069 5.8835 6.9003 7.0648 7.4340 7.4405 10.1182 10.1361 k = 0.1548 0.0894 0.3165 ( 5082 PWs) bands (ev): -9.1111 -9.1024 -6.3610 -6.3555 -4.0165 -3.9952 0.8605 1.1319 1.5863 1.9125 2.1420 2.1900 3.2207 3.4632 3.7976 3.9742 4.5400 4.5700 5.6593 5.9376 6.9610 7.1243 7.5095 7.5143 10.0614 10.0816 k = 0.1667 0.0962 0.3165 ( 5082 PWs) bands (ev): -9.0887 -9.0794 -6.3441 -6.3382 -4.0484 -4.0260 0.8306 1.1109 1.5289 1.8425 2.1308 2.1641 3.1649 3.4070 3.7551 3.9230 4.4998 4.5291 5.7120 5.9895 7.0209 7.1830 7.5802 7.5813 10.0019 10.0235 k = 0.1786 0.1031 0.3165 ( 5078 PWs) bands (ev): -9.0649 -9.0551 -6.3263 -6.3200 -4.0823 -4.0588 0.7982 1.0817 1.4752 1.7710 2.1204 2.1408 3.1094 3.3526 3.7141 3.8743 4.4596 4.4879 5.7644 6.0394 7.0790 7.2407 7.6398 7.6442 9.9432 9.9657 k = 0.1905 0.1100 0.3165 ( 5070 PWs) bands (ev): -9.0399 -9.0296 -6.3076 -6.3011 -4.1178 -4.0935 0.7633 1.0432 1.4267 1.6994 2.1100 2.1197 3.0553 3.3017 3.6737 3.8278 4.4195 4.4469 5.8160 6.0871 7.1345 7.2967 7.6883 7.7001 9.8870 9.9100 k = 0.2024 0.1168 0.3165 ( 5068 PWs) bands (ev): -9.0136 -9.0028 -6.2883 -6.2814 -4.1549 -4.1298 0.7257 0.9954 1.3839 1.6286 2.0993 2.1008 3.0035 3.2551 3.6336 3.7835 4.3800 4.4061 5.8661 6.1326 7.1865 7.3505 7.7258 7.7470 9.8342 9.8573 k = 0.2143 0.1237 0.3165 ( 5072 PWs) bands (ev): -8.9862 -8.9750 -6.2683 -6.2612 -4.1935 -4.1677 0.6853 0.9392 1.3466 1.5596 2.0836 2.0878 2.9549 3.2134 3.5941 3.7412 4.3410 4.3660 5.9143 6.1757 7.2339 7.4012 7.7520 7.7841 9.7853 9.8081 k = 0.2262 0.1306 0.3165 ( 5070 PWs) bands (ev): -8.9578 -8.9462 -6.2478 -6.2405 -4.2333 -4.2070 0.6422 0.8763 1.3135 1.4931 2.0678 2.0754 2.9101 3.1765 3.5556 3.7011 4.3029 4.3268 5.9601 6.2162 7.2754 7.4482 7.7669 7.8117 9.7405 9.7629 k = 0.2381 0.1375 0.3165 ( 5060 PWs) bands (ev): -8.9285 -8.9165 -6.2270 -6.2195 -4.2741 -4.2474 0.5963 0.8085 1.2835 1.4297 2.0530 2.0620 2.8694 3.1442 3.5187 3.6635 4.2659 4.2887 6.0031 6.2539 7.3100 7.4902 7.7716 7.8303 9.6998 9.7217 k = 0.2500 0.1443 0.3165 ( 5060 PWs) bands (ev): -8.8984 -8.8861 -6.2059 -6.1982 -4.3157 -4.2889 0.5478 0.7375 1.2555 1.3700 2.0388 2.0476 2.8331 3.1156 3.4845 3.6284 4.2300 4.2517 6.0429 6.2886 7.3363 7.5256 7.7680 7.8415 9.6632 9.6845 k = 0.2619 0.1512 0.3165 ( 5074 PWs) bands (ev): -8.8676 -8.8551 -6.1847 -6.1769 -4.3580 -4.3310 0.4968 0.6646 1.2290 1.3141 2.0249 2.0323 2.8011 3.0896 3.4539 3.5965 4.1954 4.2162 6.0791 6.3203 7.3529 7.5514 7.7598 7.8471 9.6305 9.6511 k = 0.2738 0.1581 0.3165 ( 5076 PWs) bands (ev): -8.8362 -8.8236 -6.1635 -6.1556 -4.4006 -4.3737 0.4437 0.5909 1.2033 1.2625 2.0110 2.0161 2.7732 3.0651 3.4282 3.5679 4.1624 4.1822 6.1114 6.3485 7.3587 7.5633 7.7527 7.8493 9.6014 9.6213 k = 0.2857 0.1650 0.3165 ( 5080 PWs) bands (ev): -8.8045 -8.7918 -6.1425 -6.1345 -4.4433 -4.4166 0.3890 0.5173 1.1784 1.2152 1.9969 1.9995 2.7489 3.0407 3.4085 3.5431 4.1308 4.1499 6.1398 6.3733 7.3530 7.5568 7.7527 7.8505 9.5755 9.5946 k = 0.2976 0.1718 0.3165 ( 5080 PWs) bands (ev): -8.7726 -8.7598 -6.1218 -6.1138 -4.4858 -4.4595 0.3332 0.4446 1.1542 1.1721 1.9826 1.9827 2.7279 3.0151 3.3955 3.5225 4.1010 4.1193 6.1639 6.3942 7.3362 7.5322 7.7611 7.8520 9.5525 9.5708 k = 0.3095 0.1787 0.3165 ( 5064 PWs) bands (ev): -8.7407 -8.7279 -6.1015 -6.0936 -4.5279 -4.5020 0.2767 0.3732 1.1307 1.1332 1.9656 1.9683 2.7094 2.9878 3.3895 3.5063 4.0730 4.0907 6.1836 6.4113 7.3093 7.4945 7.7748 7.8547 9.5319 9.5493 k = 0.3214 0.1856 0.3165 ( 5056 PWs) bands (ev): -8.7089 -8.6962 -6.0819 -6.0740 -4.5691 -4.5440 0.2203 0.3038 1.0981 1.1079 1.9489 1.9539 2.6928 2.9585 3.3903 3.4947 4.0469 4.0640 6.1990 6.4240 7.2743 7.4489 7.7903 7.8587 9.5134 9.5299 k = 0.3333 0.1925 0.3165 ( 5044 PWs) bands (ev): -8.6775 -8.6650 -6.0631 -6.0553 -4.6092 -4.5849 0.1645 0.2367 1.0668 1.0860 1.9327 1.9397 2.6776 2.9276 3.3970 3.4878 4.0228 4.0394 6.2100 6.4323 7.2336 7.3991 7.8058 7.8637 9.4966 9.5121 k = 0.3452 0.1993 0.3165 ( 5052 PWs) bands (ev): -8.6466 -8.6344 -6.0452 -6.0376 -4.6480 -4.6246 0.1100 0.1724 1.0390 1.0649 1.9172 1.9258 2.6634 2.8955 3.4086 3.4853 4.0008 4.0170 6.2167 6.4356 7.1898 7.3475 7.8203 7.8693 9.4813 9.4958 k = 0.3571 0.2062 0.3165 ( 5052 PWs) bands (ev): -8.6166 -8.6047 -6.0284 -6.0210 -4.6850 -4.6628 0.0574 0.1112 1.0143 1.0449 1.9027 1.9125 2.6498 2.8630 3.4240 3.4869 3.9810 3.9969 6.2192 6.4337 7.1453 7.2961 7.8335 7.8750 9.4672 9.4807 k = 0.3690 0.2131 0.3165 ( 5056 PWs) bands (ev): -8.5876 -8.5762 -6.0128 -6.0057 -4.7200 -4.6990 0.0071 0.0535 0.9927 1.0260 1.8892 1.8998 2.6369 2.8305 3.4419 3.4920 3.9636 3.9791 6.2179 6.4263 7.1023 7.2463 7.8454 7.8806 9.4543 9.4667 k = 0.3810 0.2199 0.3165 ( 5056 PWs) bands (ev): -8.5599 -8.5491 -5.9985 -5.9917 -4.7527 -4.7332 -0.0404 -0.0004 0.9738 1.0083 1.8769 1.8880 2.6245 2.7986 3.4613 3.5001 3.9486 3.9639 6.2131 6.4132 7.0627 7.1991 7.8559 7.8859 9.4423 9.4537 k = 0.3929 0.2268 0.3165 ( 5052 PWs) bands (ev): -8.5337 -8.5236 -5.9856 -5.9791 -4.7828 -4.7648 -0.0845 -0.0502 0.9576 0.9918 1.8658 1.8771 2.6130 2.7678 3.4811 3.5102 3.9362 3.9511 6.2056 6.3947 7.0278 7.1554 7.8650 7.8906 9.4314 9.4416 k = 0.4048 0.2337 0.3165 ( 5050 PWs) bands (ev): -8.5093 -8.5000 -5.9741 -5.9681 -4.8101 -4.7939 -0.1249 -0.0957 0.9437 0.9766 1.8561 1.8672 2.6024 2.7385 3.5003 3.5215 3.9263 3.9408 6.1961 6.3714 6.9985 7.1156 7.8731 7.8947 9.4214 9.4305 k = 0.4167 0.2406 0.3165 ( 5036 PWs) bands (ev): -8.4870 -8.4785 -5.9640 -5.9585 -4.8345 -4.8200 -0.1612 -0.1366 0.9322 0.9627 1.8478 1.8583 2.5932 2.7110 3.5183 3.5333 3.9190 3.9330 6.1855 6.3442 6.9750 7.0801 7.8800 7.8983 9.4125 9.4204 k = 0.4286 0.2474 0.3165 ( 5028 PWs) bands (ev): -8.4669 -8.4595 -5.9553 -5.9505 -4.8556 -4.8430 -0.1931 -0.1727 0.9228 0.9502 1.8408 1.8505 2.5855 2.6855 3.5345 3.5446 3.9141 3.9273 6.1748 6.3146 6.9572 7.0489 7.8860 7.9011 9.4046 9.4114 k = 0.4405 0.2543 0.3165 ( 5028 PWs) bands (ev): -8.4494 -8.4430 -5.9481 -5.9439 -4.8735 -4.8629 -0.2204 -0.2038 0.9155 0.9392 1.8351 1.8437 2.5796 2.6623 3.5483 3.5550 3.9115 3.9235 6.1652 6.2842 6.9446 7.0218 7.8911 7.9034 9.3978 9.4035 k = 0.4524 0.2612 0.3165 ( 5024 PWs) bands (ev): -8.4346 -8.4294 -5.9422 -5.9388 -4.8881 -4.8795 -0.2428 -0.2297 0.9101 0.9296 1.8308 1.8380 2.5759 2.6417 3.5595 3.5638 3.9106 3.9211 6.1579 6.2545 6.9366 6.9987 7.8953 7.9050 9.3923 9.3968 k = 0.4643 0.2681 0.3165 ( 5032 PWs) bands (ev): -8.4227 -8.4187 -5.9377 -5.9350 -4.8991 -4.8927 -0.2600 -0.2504 0.9066 0.9215 1.8277 1.8333 2.5746 2.6237 3.5682 3.5708 3.9112 3.9196 6.1538 6.2271 6.9327 6.9794 7.8988 7.9060 9.3880 9.3914 k = 0.4762 0.2749 0.3165 ( 5030 PWs) bands (ev): -8.4139 -8.4112 -5.9343 -5.9325 -4.9068 -4.9024 -0.2720 -0.2657 0.9048 0.9150 1.8258 1.8297 2.5758 2.6084 3.5743 3.5758 3.9126 3.9185 6.1537 6.2030 6.9325 6.9636 7.9016 7.9064 9.3851 9.3874 k = 0.4881 0.2818 0.3165 ( 5026 PWs) bands (ev): -8.4083 -8.4070 -5.9322 -5.9313 -4.9109 -4.9087 -0.2786 -0.2755 0.9049 0.9100 1.8251 1.8271 2.5797 2.5959 3.5780 3.5787 3.9143 3.9174 6.1584 6.1831 6.9355 6.9511 7.9038 7.9061 9.3835 9.3847 k = 0.5000 0.2887 0.3165 ( 5036 PWs) bands (ev): -8.4060 -8.4060 -5.9311 -5.9311 -4.9116 -4.9116 -0.2798 -0.2798 0.9066 0.9066 1.8256 1.8256 2.5864 2.5864 3.5794 3.5794 3.9160 3.9160 6.1682 6.1682 6.9418 6.9418 7.9053 7.9053 9.3834 9.3834 k = 0.5000 0.2887 0.3165 ( 5036 PWs) bands (ev): -8.4060 -8.4060 -5.9311 -5.9311 -4.9116 -4.9116 -0.2798 -0.2798 0.9066 0.9066 1.8256 1.8256 2.5864 2.5864 3.5794 3.5794 3.9160 3.9160 6.1682 6.1682 6.9418 6.9418 7.9053 7.9053 9.3834 9.3834 k = 0.4933 0.3002 0.3165 ( 5032 PWs) bands (ev): -8.4061 -8.4049 -5.9314 -5.9304 -4.9126 -4.9110 -0.2795 -0.2785 0.8916 0.9135 1.7912 1.8430 2.5845 2.6093 3.5707 3.5904 3.9096 3.9222 6.1626 6.1727 6.9376 6.9475 7.8882 7.9160 9.3825 9.3926 k = 0.4867 0.3118 0.3165 ( 5032 PWs) bands (ev): -8.4054 -8.4030 -5.9312 -5.9291 -4.9141 -4.9109 -0.2778 -0.2758 0.8691 0.9118 1.7444 1.8412 2.6055 2.6490 3.5642 3.6036 3.9032 3.9284 6.1560 6.1761 6.9347 6.9545 7.8651 7.9206 9.3899 9.4100 k = 0.4800 0.3233 0.3165 ( 5040 PWs) bands (ev): -8.4038 -8.4002 -5.9305 -5.9274 -4.9160 -4.9113 -0.2746 -0.2716 0.8398 0.9016 1.6902 1.8213 2.6476 2.7006 3.5599 3.6191 3.8967 3.9344 6.1484 6.1782 6.9328 6.9625 7.8367 7.9191 9.4054 9.4354 k = 0.4733 0.3349 0.3165 ( 5036 PWs) bands (ev): -8.4014 -8.3966 -5.9294 -5.9252 -4.9184 -4.9122 -0.2700 -0.2659 0.8047 0.8829 1.6321 1.7870 2.7062 2.7602 3.5578 3.6371 3.8905 3.9406 6.1396 6.1786 6.9316 6.9710 7.8040 7.9124 9.4288 9.4685 k = 0.4667 0.3464 0.3165 ( 5042 PWs) bands (ev): -8.3981 -8.3921 -5.9278 -5.9226 -4.9213 -4.9135 -0.2640 -0.2590 0.7647 0.8564 1.5727 1.7423 2.7764 2.8250 3.5579 3.6575 3.8847 3.9469 6.1295 6.1772 6.9305 6.9792 7.7683 7.9010 9.4598 9.5087 k = 0.4600 0.3580 0.3165 ( 5042 PWs) bands (ev): -8.3940 -8.3869 -5.9258 -5.9196 -4.9245 -4.9154 -0.2568 -0.2507 0.7208 0.8230 1.5136 1.6906 2.8531 2.8932 3.5603 3.6805 3.8796 3.9536 6.1179 6.1736 6.9290 6.9862 7.7310 7.8859 9.4977 9.5555 k = 0.4533 0.3695 0.3165 ( 5048 PWs) bands (ev): -8.3892 -8.3810 -5.9235 -5.9162 -4.9282 -4.9177 -0.2485 -0.2413 0.6742 0.7838 1.4553 1.6341 2.9308 2.9653 3.5650 3.7059 3.8756 3.9607 6.1044 6.1674 6.9266 6.9910 7.6937 7.8677 9.5421 9.6080 k = 0.4467 0.3811 0.3165 ( 5056 PWs) bands (ev): -8.3837 -8.3744 -5.9208 -5.9125 -4.9323 -4.9204 -0.2392 -0.2309 0.6260 0.7403 1.3981 1.5746 3.0035 3.0432 3.5720 3.7334 3.8733 3.9686 6.0889 6.1582 6.9229 6.9929 7.6577 7.8471 9.5923 9.6653 k = 0.4400 0.3926 0.3165 ( 5052 PWs) bands (ev): -8.3776 -8.3672 -5.9179 -5.9086 -4.9367 -4.9236 -0.2292 -0.2197 0.5771 0.6941 1.3419 1.5129 3.0693 3.1260 3.5813 3.7620 3.8740 3.9774 6.0711 6.1458 6.9178 6.9911 7.6244 7.8245 9.6479 9.7265 k = 0.4333 0.4041 0.3165 ( 5052 PWs) bands (ev): -8.3709 -8.3595 -5.9147 -5.9044 -4.9414 -4.9271 -0.2188 -0.2080 0.5287 0.6468 1.2865 1.4500 3.1292 3.2097 3.5930 3.7892 3.8801 3.9873 6.0509 6.1298 6.9110 6.9856 7.5943 7.8000 9.7084 9.7904 k = 0.4267 0.4157 0.3165 ( 5052 PWs) bands (ev): -8.3638 -8.3513 -5.9113 -5.9000 -4.9464 -4.9311 -0.2083 -0.1961 0.4817 0.6000 1.2316 1.3865 3.1840 3.2916 3.6070 3.8107 3.8955 3.9984 6.0284 6.1101 6.9026 6.9767 7.5677 7.7736 9.7735 9.8563 k = 0.4200 0.4272 0.3165 ( 5042 PWs) bands (ev): -8.3562 -8.3428 -5.9079 -5.8956 -4.9517 -4.9354 -0.1980 -0.1844 0.4372 0.5552 1.1773 1.3227 3.2340 3.3696 3.6235 3.8239 3.9225 4.0110 6.0036 6.0866 6.8926 6.9656 7.5443 7.7454 9.8434 9.9238 k = 0.4133 0.4388 0.3165 ( 5034 PWs) bands (ev): -8.3484 -8.3341 -5.9044 -5.8911 -4.9571 -4.9399 -0.1886 -0.1733 0.3960 0.5137 1.1234 1.2593 3.2792 3.4421 3.6427 3.8313 3.9574 4.0253 5.9770 6.0597 6.8813 6.9532 7.5234 7.7154 9.9182 9.9932 k = 0.4067 0.4503 0.3165 ( 5046 PWs) bands (ev): -8.3404 -8.3252 -5.9009 -5.8867 -4.9626 -4.9447 -0.1806 -0.1634 0.3592 0.4770 1.0701 1.1967 3.3201 3.5072 3.6647 3.8364 3.9960 4.0414 5.9489 6.0298 6.8687 6.9407 7.5042 7.6836 9.9983 10.0652 k = 0.4000 0.4619 0.3165 ( 5042 PWs) bands (ev): -8.3323 -8.3164 -5.8975 -5.8824 -4.9682 -4.9496 -0.1744 -0.1553 0.3276 0.4463 1.0175 1.1354 3.3570 3.5632 3.6899 3.8407 4.0352 4.0596 5.9200 5.9979 6.8553 6.9289 7.4863 7.6506 10.0843 10.1408 k = 0.3933 0.4734 0.3165 ( 5042 PWs) bands (ev): -8.3244 -8.3076 -5.8942 -5.8782 -4.9737 -4.9546 -0.1705 -0.1497 0.3019 0.4225 0.9658 1.0760 3.3904 3.6093 3.7178 3.8451 4.0728 4.0801 5.8909 5.9652 6.8414 6.9179 7.4693 7.6168 10.1763 10.2212 k = 0.3867 0.4850 0.3165 ( 5036 PWs) bands (ev): -8.3166 -8.2992 -5.8911 -5.8743 -4.9791 -4.9596 -0.1692 -0.1470 0.2825 0.4062 0.9153 1.0190 3.4206 3.6464 3.7464 3.8499 4.1000 4.1097 5.8621 5.9331 6.8274 6.9077 7.4531 7.5833 10.2741 10.3073 k = 0.3800 0.4965 0.3165 ( 5036 PWs) bands (ev): -8.3091 -8.2911 -5.8882 -5.8707 -4.9843 -4.9645 -0.1703 -0.1475 0.2694 0.3978 0.8662 0.9654 3.4479 3.6768 3.7729 3.8551 4.1224 4.1411 5.8342 5.9034 6.8138 6.8980 7.4381 7.5508 10.3765 10.3996 k = 0.3733 0.5081 0.3165 ( 5048 PWs) bands (ev): -8.3022 -8.2837 -5.8856 -5.8675 -4.9891 -4.9691 -0.1733 -0.1509 0.2623 0.3969 0.8189 0.9158 3.4725 3.7030 3.7948 3.8606 4.1440 4.1683 5.8078 5.8773 6.8007 6.8886 7.4244 7.5206 10.4806 10.4990 k = 0.3667 0.5196 0.3165 ( 5044 PWs) bands (ev): -8.2959 -8.2769 -5.8834 -5.8646 -4.9935 -4.9734 -0.1776 -0.1566 0.2601 0.4026 0.7738 0.8713 3.4944 3.7261 3.8112 3.8659 4.1638 4.1907 5.7837 5.8560 6.7885 6.8794 7.4125 7.4936 10.5826 10.6052 k = 0.3600 0.5312 0.3165 ( 5044 PWs) bands (ev): -8.2904 -8.2710 -5.8815 -5.8622 -4.9974 -4.9772 -0.1822 -0.1637 0.2614 0.4138 0.7315 0.8330 3.5133 3.7470 3.8226 3.8702 4.1805 4.2082 5.7626 5.8396 6.7774 6.8704 7.4027 7.4707 10.6811 10.7123 k = 0.3533 0.5427 0.3165 ( 5028 PWs) bands (ev): -8.2858 -8.2662 -5.8800 -5.8603 -5.0005 -4.9804 -0.1864 -0.1713 0.2647 0.4288 0.6931 0.8020 3.5290 3.7656 3.8299 3.8725 4.1933 4.2210 5.7456 5.8282 6.7678 6.8619 7.3951 7.4527 10.7721 10.8116 k = 0.3467 0.5543 0.3165 ( 5024 PWs) bands (ev): -8.2824 -8.2626 -5.8789 -5.8589 -5.0030 -4.9829 -0.1892 -0.1784 0.2683 0.4452 0.6604 0.7792 3.5410 3.7814 3.8340 3.8727 4.2018 4.2295 5.7333 5.8209 6.7602 6.8548 7.3897 7.4400 10.8475 10.8915 k = 0.3400 0.5658 0.3165 ( 5012 PWs) bands (ev): -8.2802 -8.2603 -5.8782 -5.8580 -5.0045 -4.9845 -0.1901 -0.1843 0.2711 0.4588 0.6371 0.7653 3.5486 3.7931 3.8356 3.8714 4.2063 4.2342 5.7260 5.8172 6.7553 6.8498 7.3865 7.4327 10.8965 10.9406 k = 0.3333 0.5774 0.3165 ( 4998 PWs) bands (ev): -8.2795 -8.2595 -5.8780 -5.8577 -5.0050 -4.9850 -0.1888 -0.1880 0.2721 0.4644 0.6283 0.7607 3.5513 3.7980 3.8357 3.8705 4.2077 4.2356 5.7236 5.8161 6.7535 6.8479 7.3854 7.4304 10.9124 10.9559 k = 0.3333 0.5774 0.3165 ( 4998 PWs) bands (ev): -8.2795 -8.2595 -5.8780 -5.8577 -5.0050 -4.9850 -0.1888 -0.1880 0.2721 0.4644 0.6283 0.7607 3.5513 3.7980 3.8357 3.8705 4.2077 4.2356 5.7236 5.8161 6.7535 6.8479 7.3854 7.4304 10.9124 10.9559 k = 0.3265 0.5656 0.3165 ( 5012 PWs) bands (ev): -8.2803 -8.2603 -5.8783 -5.8580 -5.0044 -4.9844 -0.1903 -0.1838 0.2711 0.4586 0.6374 0.7654 3.5484 3.7919 3.8364 3.8716 4.2066 4.2344 5.7259 5.8170 6.7555 6.8502 7.3865 7.4325 10.8990 10.9425 k = 0.3197 0.5538 0.3165 ( 5012 PWs) bands (ev): -8.2829 -8.2630 -5.8790 -5.8590 -5.0025 -4.9824 -0.1893 -0.1759 0.2684 0.4446 0.6610 0.7788 3.5395 3.7746 3.8382 3.8743 4.2042 4.2315 5.7325 5.8192 6.7619 6.8576 7.3901 7.4384 10.8655 10.9077 k = 0.3129 0.5420 0.3165 ( 5024 PWs) bands (ev): -8.2873 -8.2677 -5.8803 -5.8606 -4.9992 -4.9789 -0.1855 -0.1645 0.2649 0.4278 0.6938 0.7998 3.5248 3.7491 3.8396 3.8766 4.2011 4.2280 5.7425 5.8222 6.7730 6.8708 7.3960 7.4472 10.8192 10.8579 k = 0.3061 0.5302 0.3165 ( 5032 PWs) bands (ev): -8.2937 -8.2743 -5.8821 -5.8629 -4.9943 -4.9738 -0.1786 -0.1496 0.2615 0.4117 0.7321 0.8274 3.5049 3.7178 3.8395 3.8767 4.1981 4.2250 5.7554 5.8260 6.7889 6.8901 7.4040 7.4583 10.7642 10.7980 k = 0.2993 0.5184 0.3165 ( 5040 PWs) bands (ev): -8.3022 -8.2830 -5.8846 -5.8660 -4.9878 -4.9668 -0.1686 -0.1310 0.2593 0.3981 0.7739 0.8604 3.4804 3.6821 3.8371 3.8735 4.1957 4.2234 5.7704 5.8305 6.8096 6.9154 7.4141 7.4714 10.7031 10.7312 k = 0.2925 0.5067 0.3165 ( 5040 PWs) bands (ev): -8.3127 -8.2939 -5.8878 -5.8698 -4.9794 -4.9580 -0.1555 -0.1088 0.2591 0.3880 0.8181 0.8977 3.4525 3.6432 3.8315 3.8662 4.1945 4.2241 5.7870 5.8360 6.8348 6.9464 7.4260 7.4859 10.6379 10.6604 k = 0.2857 0.4949 0.3165 ( 5038 PWs) bands (ev): -8.3253 -8.3069 -5.8917 -5.8746 -4.9690 -4.9471 -0.1395 -0.0830 0.2616 0.3820 0.8641 0.9387 3.4221 3.6021 3.8221 3.8544 4.1949 4.2273 5.8043 5.8430 6.8643 6.9825 7.4395 7.5015 10.5702 10.5875 k = 0.2789 0.4831 0.3165 ( 5046 PWs) bands (ev): -8.3401 -8.3220 -5.8966 -5.8802 -4.9565 -4.9341 -0.1205 -0.0536 0.2673 0.3805 0.9114 0.9825 3.3900 3.5598 3.8084 3.8383 4.1973 4.2330 5.8212 5.8522 6.8976 7.0230 7.4545 7.5182 10.5012 10.5145 k = 0.2721 0.4713 0.3165 ( 5046 PWs) bands (ev): -8.3569 -8.3391 -5.9023 -5.8868 -4.9419 -4.9189 -0.0987 -0.0208 0.2766 0.3836 0.9596 1.0286 3.3571 3.5170 3.7904 3.8182 4.2021 4.2409 5.8366 5.8647 6.9342 7.0673 7.4710 7.5356 10.4323 10.4425 k = 0.2653 0.4595 0.3165 ( 5056 PWs) bands (ev): -8.3757 -8.3583 -5.9092 -5.8945 -4.9249 -4.9013 -0.0743 0.0154 0.2895 0.3915 1.0083 1.0767 3.3241 3.4746 3.7684 3.7948 4.2091 4.2506 5.8497 5.8806 6.9735 7.1145 7.4887 7.5538 10.3642 10.3727 k = 0.2585 0.4477 0.3165 ( 5058 PWs) bands (ev): -8.3965 -8.3794 -5.9171 -5.9033 -4.9056 -4.8814 -0.0475 0.0548 0.3059 0.4046 1.0574 1.1263 3.2914 3.4334 3.7428 3.7688 4.2181 4.2617 5.8616 5.8985 7.0150 7.1639 7.5076 7.5727 10.2979 10.3057 k = 0.2517 0.4360 0.3165 ( 5054 PWs) bands (ev): -8.4191 -8.4024 -5.9263 -5.9133 -4.8840 -4.8591 -0.0183 0.0975 0.3258 0.4230 1.1066 1.1771 3.2594 3.3939 3.7140 3.7411 4.2289 4.2739 5.8729 5.9171 7.0580 7.2145 7.5276 7.5923 10.2339 10.2422 k = 0.2449 0.4242 0.3165 ( 5054 PWs) bands (ev): -8.4434 -8.4270 -5.9367 -5.9244 -4.8599 -4.8345 0.0129 0.1433 0.3487 0.4470 1.1556 1.2288 3.2283 3.3569 3.6827 3.7130 4.2410 4.2868 5.8839 5.9354 7.1020 7.2656 7.5484 7.6129 10.1730 10.1826 k = 0.2381 0.4124 0.3165 ( 5050 PWs) bands (ev): -8.4693 -8.4531 -5.9483 -5.9367 -4.8335 -4.8076 0.0461 0.1922 0.3742 0.4767 1.2043 1.2811 3.1982 3.3232 3.6493 3.6853 4.2541 4.3003 5.8946 5.9528 7.1464 7.3164 7.5697 7.6347 10.1157 10.1273 k = 0.2313 0.4006 0.3165 ( 5054 PWs) bands (ev): -8.4966 -8.4807 -5.9613 -5.9502 -4.8049 -4.7784 0.0811 0.2441 0.4019 0.5123 1.2524 1.3339 3.1688 3.2935 3.6146 3.6588 4.2679 4.3141 5.9046 5.9688 7.1907 7.3659 7.5912 7.6579 10.0623 10.0766 k = 0.2245 0.3888 0.3165 ( 5060 PWs) bands (ev): -8.5252 -8.5095 -5.9754 -5.9649 -4.7741 -4.7471 0.1176 0.2990 0.4316 0.5534 1.2996 1.3869 3.1402 3.2683 3.5793 3.6344 4.2822 4.3281 5.9135 5.9832 7.2343 7.4132 7.6125 7.6829 10.0133 10.0307 k = 0.2177 0.3770 0.3165 ( 5064 PWs) bands (ev): -8.5548 -8.5393 -5.9908 -5.9807 -4.7412 -4.7138 0.1555 0.3569 0.4630 0.5997 1.3458 1.4399 3.1123 3.2482 3.5442 3.6126 4.2969 4.3422 5.9210 5.9956 7.2767 7.4571 7.6332 7.7097 9.9690 9.9899 k = 0.2109 0.3653 0.3165 ( 5064 PWs) bands (ev): -8.5854 -8.5701 -6.0073 -5.9976 -4.7065 -4.6787 0.1946 0.4177 0.4960 0.6509 1.3909 1.4927 3.0853 3.2333 3.5101 3.5939 4.3116 4.3564 5.9266 6.0059 7.3171 7.4967 7.6531 7.7383 9.9296 9.9543 k = 0.2041 0.3535 0.3165 ( 5054 PWs) bands (ev): -8.6167 -8.6016 -6.0249 -6.0154 -4.6701 -4.6420 0.2348 0.4813 0.5307 0.7063 1.4345 1.5451 3.0596 3.2235 3.4777 3.5788 4.3264 4.3707 5.9301 6.0140 7.3550 7.5308 7.6723 7.7682 9.8956 9.9241 k = 0.1973 0.3417 0.3165 ( 5054 PWs) bands (ev): -8.6485 -8.6336 -6.0433 -6.0341 -4.6323 -4.6039 0.2758 0.5473 0.5672 0.7654 1.4767 1.5969 3.0357 3.2186 3.4480 3.5678 4.3411 4.3850 5.9312 6.0198 7.3895 7.5587 7.6909 7.7987 9.8669 9.8994 k = 0.1905 0.3299 0.3165 ( 5066 PWs) bands (ev): -8.6808 -8.6661 -6.0626 -6.0536 -4.5932 -4.5646 0.3174 0.6027 0.6181 0.8276 1.5172 1.6478 3.0140 3.2181 3.4217 3.5611 4.3556 4.3995 5.9297 6.0234 7.4197 7.5799 7.7085 7.8288 9.8440 9.8803 k = 0.1837 0.3181 0.3165 ( 5070 PWs) bands (ev): -8.7132 -8.6988 -6.0826 -6.0738 -4.5530 -4.5244 0.3594 0.6422 0.6886 0.8926 1.5561 1.6977 2.9951 3.2215 3.3999 3.5589 4.3698 4.4142 5.9254 6.0248 7.4443 7.5948 7.7244 7.8572 9.8269 9.8667 k = 0.1769 0.3063 0.3165 ( 5062 PWs) bands (ev): -8.7457 -8.7315 -6.1031 -6.0944 -4.5121 -4.4834 0.4015 0.6822 0.7617 0.9597 1.5933 1.7462 2.9795 3.2276 3.3839 3.5614 4.3837 4.4292 5.9183 6.0240 7.4620 7.6043 7.7376 7.8828 9.8157 9.8586 k = 0.1701 0.2946 0.3165 ( 5064 PWs) bands (ev): -8.7781 -8.7642 -6.1240 -6.1156 -4.4707 -4.4420 0.4435 0.7231 0.8365 1.0284 1.6292 1.7931 2.9678 3.2354 3.3753 3.5686 4.3973 4.4445 5.9083 6.0211 7.4713 7.6093 7.7468 7.9044 9.8106 9.8560 k = 0.1633 0.2828 0.3165 ( 5066 PWs) bands (ev): -8.8103 -8.7967 -6.1453 -6.1369 -4.4289 -4.4003 0.4851 0.7649 0.9124 1.0985 1.6639 1.8380 2.9605 3.2435 3.3755 3.5804 4.4106 4.4603 5.8957 6.0161 7.4711 7.6108 7.7508 7.9207 9.8116 9.8587 k = 0.1565 0.2710 0.3165 ( 5062 PWs) bands (ev): -8.8421 -8.8288 -6.1667 -6.1585 -4.3871 -4.3587 0.5261 0.8072 0.9887 1.1695 1.6977 1.8807 2.9583 3.2512 3.3855 3.5969 4.4236 4.4766 5.8803 6.0091 7.4608 7.6088 7.7485 7.9308 9.8186 9.8666 k = 0.1497 0.2592 0.3165 ( 5058 PWs) bands (ev): -8.8734 -8.8604 -6.1881 -6.1801 -4.3455 -4.3173 0.5663 0.8497 1.0645 1.2413 1.7313 1.9209 2.9615 3.2592 3.4046 3.6179 4.4364 4.4935 5.8625 6.0002 7.4405 7.6028 7.7391 7.9336 9.8317 9.8797 k = 0.1429 0.2474 0.3165 ( 5066 PWs) bands (ev): -8.9041 -8.8915 -6.2094 -6.2016 -4.3042 -4.2765 0.6055 0.8920 1.1389 1.3139 1.7651 1.9584 2.9706 3.2690 3.4312 3.6431 4.4490 4.5110 5.8422 5.9893 7.4111 7.5920 7.7217 7.9285 9.8506 9.8978 k = 0.1361 0.2357 0.3165 ( 5062 PWs) bands (ev): -8.9340 -8.9218 -6.2305 -6.2229 -4.2636 -4.2363 0.6435 0.9334 1.2108 1.3875 1.7996 1.9931 2.9860 3.2820 3.4637 3.6724 4.4617 4.5293 5.8196 5.9765 7.3734 7.5755 7.6961 7.9147 9.8754 9.9209 k = 0.1293 0.2239 0.3165 ( 5066 PWs) bands (ev): -8.9630 -8.9512 -6.2513 -6.2439 -4.2238 -4.1971 0.6802 0.9733 1.2792 1.4625 1.8353 2.0249 3.0076 3.2994 3.5008 3.7055 4.4745 4.5484 5.7948 5.9619 7.3284 7.5527 7.6619 7.8919 9.9058 9.9490 k = 0.1224 0.2121 0.3165 ( 5086 PWs) bands (ev): -8.9911 -8.9797 -6.2716 -6.2645 -4.1850 -4.1589 0.7155 1.0108 1.3436 1.5389 1.8721 2.0542 3.0356 3.3217 3.5413 3.7423 4.4877 4.5684 5.7679 5.9452 7.2771 7.5231 7.6196 7.8599 9.9416 9.9820 k = 0.1156 0.2003 0.3165 ( 5080 PWs) bands (ev): -9.0181 -9.0072 -6.2914 -6.2846 -4.1474 -4.1221 0.7493 1.0451 1.4043 1.6168 1.9099 2.0814 3.0694 3.3492 3.5843 3.7825 4.5015 4.5893 5.7390 5.9265 7.2204 7.4866 7.5697 7.8187 9.9826 10.0199 k = 0.1088 0.1885 0.3165 ( 5080 PWs) bands (ev): -9.0440 -9.0336 -6.3105 -6.3040 -4.1111 -4.0867 0.7816 1.0754 1.4619 1.6956 1.9477 2.1073 3.1084 3.3819 3.6294 3.8260 4.5162 4.6112 5.7081 5.9056 7.1596 7.4428 7.5136 7.7686 10.0287 10.0627 k = 0.1020 0.1767 0.3165 ( 5080 PWs) bands (ev): -9.0686 -9.0588 -6.3289 -6.3227 -4.0764 -4.0530 0.8122 1.1010 1.5173 1.7748 1.9846 2.1328 3.1518 3.4195 3.6759 3.8727 4.5320 4.6342 5.6752 5.8823 7.0956 7.3912 7.4531 7.7101 10.0797 10.1103 k = 0.0952 0.1650 0.3165 ( 5080 PWs) bands (ev): -9.0919 -9.0827 -6.3465 -6.3406 -4.0434 -4.0210 0.8412 1.1217 1.5716 1.8535 2.0189 2.1592 3.1984 3.4610 3.7238 3.9226 4.5493 4.6583 5.6405 5.8562 7.0297 7.3309 7.3911 7.6441 10.1352 10.1623 k = 0.0884 0.1532 0.3165 ( 5080 PWs) bands (ev): -9.1139 -9.1052 -6.3632 -6.3576 -4.0121 -3.9909 0.8685 1.1374 1.6253 1.9308 2.0496 2.1877 3.2467 3.5051 3.7736 3.9758 4.5683 4.6835 5.6040 5.8270 6.9631 7.2617 7.3299 7.5714 10.1945 10.2179 k = 0.0816 0.1414 0.3165 ( 5080 PWs) bands (ev): -9.1345 -9.1264 -6.3789 -6.3737 -3.9827 -3.9628 0.8941 1.1485 1.6787 2.0055 2.0765 2.2189 3.2952 3.5496 3.8263 4.0323 4.5893 4.7097 5.5657 5.7942 6.8968 7.1854 7.2700 7.4934 10.2535 10.2739 k = 0.0748 0.1296 0.3165 ( 5076 PWs) bands (ev): -9.1536 -9.1461 -6.3936 -6.3888 -3.9553 -3.9367 0.9180 1.1554 1.7314 2.0709 2.1055 2.2527 3.3426 3.5916 3.8837 4.0922 4.6125 4.7366 5.5259 5.7572 6.8319 7.1046 7.2114 7.4116 10.2846 10.3017 k = 0.0680 0.1178 0.3165 ( 5080 PWs) bands (ev): -9.1711 -9.1643 -6.4071 -6.4027 -3.9300 -3.9128 0.9402 1.1587 1.7830 2.1030 2.1607 2.2885 3.3874 3.6280 3.9477 4.1557 4.6379 4.7641 5.4847 5.7156 6.7692 7.0215 7.1545 7.3276 10.2601 10.2640 k = 0.0612 0.1060 0.3165 ( 5080 PWs) bands (ev): -9.1871 -9.1809 -6.4195 -6.4155 -3.9069 -3.8911 0.9608 1.1589 1.8329 2.1182 2.2260 2.3254 3.4286 3.6566 4.0195 4.2225 4.6656 4.7914 5.4424 5.6686 6.7094 6.9380 7.1000 7.2437 10.2152 10.2208 k = 0.0544 0.0943 0.3165 ( 5072 PWs) bands (ev): -9.2014 -9.1959 -6.4307 -6.4271 -3.8859 -3.8717 0.9800 1.1567 1.8802 2.1287 2.2892 2.3628 3.4652 3.6764 4.0992 4.2922 4.6953 4.8182 5.3991 5.6159 6.6529 6.8560 7.0486 7.1620 10.1684 10.1751 k = 0.0476 0.0825 0.3165 ( 5080 PWs) bands (ev): -9.2141 -9.2093 -6.4407 -6.4375 -3.8672 -3.8547 0.9977 1.1525 1.9243 2.1361 2.3482 2.3998 3.4971 3.6876 4.1856 4.3641 4.7270 4.8435 5.3552 5.5571 6.5999 6.7767 7.0012 7.0852 10.1228 10.1297 k = 0.0408 0.0707 0.3165 ( 5072 PWs) bands (ev): -9.2252 -9.2210 -6.4494 -6.4467 -3.8508 -3.8399 1.0141 1.1468 1.9646 2.1410 2.4020 2.4359 3.5241 3.6911 4.2771 4.4368 4.7605 4.8666 5.3108 5.4921 6.5510 6.7016 6.9585 7.0159 10.0799 10.0863 k = 0.0340 0.0589 0.3165 ( 5068 PWs) bands (ev): -9.2345 -9.2310 -6.4567 -6.4545 -3.8367 -3.8276 1.0294 1.1398 2.0007 2.1434 2.4496 2.4699 3.5468 3.6883 4.3716 4.5082 4.7959 4.8871 5.2661 5.4210 6.5068 6.6320 6.9210 6.9564 10.0411 10.0467 k = 0.0272 0.0471 0.3165 ( 5062 PWs) bands (ev): -9.2421 -9.2392 -6.4628 -6.4609 -3.8250 -3.8176 1.0437 1.1318 2.0323 2.1434 2.4901 2.5008 3.5660 3.6805 4.4663 4.5757 4.8332 4.9050 5.2208 5.3443 6.4689 6.5691 6.8892 6.9081 10.0075 10.0122 k = 0.0204 0.0353 0.3165 ( 5062 PWs) bands (ev): -9.2479 -9.2458 -6.4674 -6.4660 -3.8156 -3.8101 1.0570 1.1229 2.0594 2.1409 2.5226 2.5272 3.5826 3.6692 4.5572 4.6355 4.8725 4.9223 5.1748 5.2634 6.4390 6.5144 6.8636 6.8718 9.9803 9.9840 k = 0.0136 0.0236 0.3165 ( 5066 PWs) bands (ev): -9.2520 -9.2506 -6.4707 -6.4698 -3.8087 -3.8050 1.0696 1.1134 2.0823 2.1356 2.5463 2.5477 3.5977 3.6558 4.6372 4.6833 4.9132 4.9447 5.1281 5.1803 6.4194 6.4699 6.8446 6.8471 9.9604 9.9629 k = 0.0068 0.0118 0.3165 ( 5062 PWs) bands (ev): -9.2543 -9.2536 -6.4725 -6.4721 -3.8041 -3.8023 1.0814 1.1034 2.1010 2.1274 2.5606 2.5607 3.6122 3.6414 4.6948 4.7139 4.9565 4.9785 5.0815 5.1000 6.4118 6.4371 6.8327 6.8330 9.9484 9.9497 k = 0.0000 0.0000 0.3165 ( 5070 PWs) bands (ev): -9.2548 -9.2548 -6.4730 -6.4730 -3.8020 -3.8020 1.0927 1.0927 2.1160 2.1160 2.5653 2.5653 3.6267 3.6267 4.7201 4.7201 5.0012 5.0012 5.0478 5.0478 6.4176 6.4176 6.8285 6.8285 9.9448 9.9448 k = 0.5000 0.2887 0.3165 ( 5036 PWs) bands (ev): -8.4060 -8.4060 -5.9311 -5.9311 -4.9116 -4.9116 -0.2798 -0.2798 0.9066 0.9066 1.8256 1.8256 2.5864 2.5864 3.5794 3.5794 3.9160 3.9160 6.1682 6.1682 6.9418 6.9418 7.9053 7.9053 9.3834 9.3834 k = 0.5000 0.2887 0.3028 ( 5038 PWs) bands (ev): -8.4060 -8.4060 -5.9315 -5.9314 -4.9110 -4.9109 -0.2785 -0.2781 0.9047 0.9053 1.8198 1.8231 2.5875 2.5963 3.5710 3.5806 3.9145 3.9168 6.1689 6.1763 6.9415 6.9440 7.9001 7.9019 9.3792 9.3812 k = 0.5000 0.2887 0.2890 ( 5038 PWs) bands (ev): -8.4061 -8.4061 -5.9325 -5.9324 -4.9092 -4.9092 -0.2743 -0.2736 0.8996 0.9008 1.8066 1.8128 2.5991 2.6166 3.5549 3.5745 3.9131 3.9172 6.1779 6.1923 6.9435 6.9486 7.8866 7.8902 9.3683 9.3723 k = 0.5000 0.2887 0.2753 ( 5028 PWs) bands (ev): -8.4063 -8.4062 -5.9341 -5.9340 -4.9063 -4.9062 -0.2673 -0.2662 0.8914 0.8932 1.7871 1.7957 2.6194 2.6457 3.5306 3.5612 3.9138 3.9187 6.1928 6.2136 6.9493 6.9572 7.8653 7.8706 9.3507 9.3564 k = 0.5000 0.2887 0.2615 ( 5034 PWs) bands (ev): -8.4065 -8.4065 -5.9363 -5.9362 -4.9023 -4.9022 -0.2574 -0.2560 0.8803 0.8825 1.7631 1.7735 2.6462 2.6813 3.4982 3.5406 3.9181 3.9232 6.2103 6.2364 6.9612 6.9722 7.8369 7.8440 9.3259 9.3333 k = 0.5000 0.2887 0.2477 ( 5042 PWs) bands (ev): -8.4068 -8.4067 -5.9390 -5.9389 -4.8973 -4.8972 -0.2449 -0.2430 0.8665 0.8691 1.7361 1.7477 2.6762 2.7206 3.4592 3.5141 3.9274 3.9321 6.2260 6.2562 6.9818 6.9964 7.8024 7.8112 9.2939 9.3029 k = 0.5000 0.2887 0.2340 ( 5044 PWs) bands (ev): -8.4071 -8.4070 -5.9423 -5.9421 -4.8914 -4.8913 -0.2297 -0.2275 0.8503 0.8532 1.7075 1.7198 2.7061 2.7603 3.4164 3.4842 3.9420 3.9463 6.2356 6.2687 7.0136 7.0325 7.7631 7.7735 9.2551 9.2655 k = 0.5000 0.2887 0.2202 ( 5052 PWs) bands (ev): -8.4075 -8.4074 -5.9459 -5.9457 -4.8848 -4.8846 -0.2121 -0.2096 0.8320 0.8350 1.6784 1.6911 2.7320 2.7960 3.3745 3.4549 3.9618 3.9657 6.2360 6.2707 7.0578 7.0814 7.7204 7.7326 9.2103 9.2221 k = 0.5000 0.2887 0.2064 ( 5060 PWs) bands (ev): -8.4079 -8.4078 -5.9498 -5.9496 -4.8775 -4.8773 -0.1923 -0.1895 0.8119 0.8151 1.6497 1.6624 2.7495 2.8220 3.3400 3.4310 3.9863 3.9901 6.2256 6.2611 7.1132 7.1420 7.6765 7.6904 9.1605 9.1737 k = 0.5000 0.2887 0.1927 ( 5056 PWs) bands (ev): -8.4083 -8.4082 -5.9539 -5.9537 -4.8697 -4.8695 -0.1704 -0.1673 0.7905 0.7936 1.6220 1.6344 2.7547 2.8316 3.3203 3.4173 4.0149 4.0186 6.2048 6.2405 7.1762 7.2098 7.6350 7.6504 9.1071 9.1217 k = 0.5000 0.2887 0.1789 ( 5056 PWs) bands (ev): -8.4087 -8.4087 -5.9583 -5.9580 -4.8615 -4.8613 -0.1467 -0.1434 0.7682 0.7712 1.5956 1.6076 2.7450 2.8201 3.3211 3.4172 4.0468 4.0507 6.1749 6.2104 7.2388 7.2757 7.6033 7.6188 9.0514 9.0676 k = 0.5000 0.2887 0.1652 ( 5052 PWs) bands (ev): -8.4092 -8.4091 -5.9626 -5.9624 -4.8532 -4.8530 -0.1216 -0.1180 0.7454 0.7482 1.5709 1.5824 2.7205 2.7882 3.3420 3.4312 4.0815 4.0857 6.1377 6.1728 7.2872 7.3218 7.5975 7.6077 8.9949 9.0127 k = 0.5000 0.2887 0.1514 ( 5048 PWs) bands (ev): -8.4097 -8.4096 -5.9670 -5.9667 -4.8448 -4.8446 -0.0953 -0.0916 0.7226 0.7250 1.5480 1.5588 2.6838 2.7416 3.3780 3.4574 4.1181 4.1227 6.0951 6.1296 7.3044 7.3286 7.6321 7.6351 8.9387 8.9585 k = 0.5000 0.2887 0.1376 ( 5046 PWs) bands (ev): -8.4101 -8.4101 -5.9712 -5.9710 -4.8365 -4.8363 -0.0684 -0.0646 0.7001 0.7022 1.5270 1.5371 2.6385 2.6865 3.4233 3.4925 4.1561 4.1610 6.0489 6.0825 7.2894 7.3032 7.6914 7.7074 8.8841 8.9059 k = 0.5000 0.2887 0.1239 ( 5038 PWs) bands (ev): -8.4106 -8.4105 -5.9753 -5.9751 -4.8285 -4.8283 -0.0412 -0.0373 0.6783 0.6801 1.5081 1.5174 2.5885 2.6277 3.4734 3.5331 4.1946 4.1999 6.0007 6.0332 7.2562 7.2634 7.7701 7.7951 8.8320 8.8559 k = 0.5000 0.2887 0.1101 ( 5046 PWs) bands (ev): -8.4110 -8.4109 -5.9792 -5.9790 -4.8209 -4.8207 -0.0144 -0.0105 0.6578 0.6592 1.4912 1.4996 2.5369 2.5686 3.5250 3.5761 4.2329 4.2385 5.9521 5.9831 7.2155 7.2191 7.8562 7.8870 8.7832 8.8095 k = 0.5000 0.2887 0.0963 ( 5050 PWs) bands (ev): -8.4114 -8.4113 -5.9827 -5.9825 -4.8138 -4.8136 0.0117 0.0155 0.6387 0.6397 1.4764 1.4839 2.4863 2.5118 3.5758 3.6193 4.2702 4.2760 5.9045 5.9335 7.1733 7.1747 7.9426 7.9774 8.7385 8.7670 k = 0.5000 0.2887 0.0826 ( 5050 PWs) bands (ev): -8.4117 -8.4117 -5.9859 -5.9857 -4.8074 -4.8073 0.0362 0.0398 0.6214 0.6221 1.4636 1.4701 2.4387 2.4590 3.6241 3.6605 4.3055 4.3114 5.8594 5.8861 7.1325 7.1326 8.0251 8.0626 8.6986 8.7291 k = 0.5000 0.2887 0.0688 ( 5048 PWs) bands (ev): -8.4121 -8.4120 -5.9887 -5.9885 -4.8018 -4.8017 0.0587 0.0620 0.6062 0.6066 1.4529 1.4584 2.3957 2.4117 3.6682 3.6981 4.3380 4.3437 5.8183 5.8420 7.0946 7.0951 8.1009 8.1396 8.6641 8.6959 k = 0.5000 0.2887 0.0551 ( 5030 PWs) bands (ev): -8.4123 -8.4123 -5.9910 -5.9909 -4.7971 -4.7970 0.0784 0.0812 0.5934 0.5935 1.4442 1.4487 2.3589 2.3710 3.7069 3.7305 4.3667 4.3719 5.7827 5.8027 7.0618 7.0626 8.1677 8.2057 8.6357 8.6675 k = 0.5000 0.2887 0.0413 ( 5026 PWs) bands (ev): -8.4125 -8.4125 -5.9928 -5.9928 -4.7933 -4.7932 0.0946 0.0969 0.5831 0.5831 1.4376 1.4410 2.3293 2.3381 3.7390 3.7566 4.3906 4.3950 5.7538 5.7696 7.0353 7.0361 8.2238 8.2582 8.6143 8.6438 k = 0.5000 0.2887 0.0275 ( 5022 PWs) bands (ev): -8.4127 -8.4126 -5.9942 -5.9941 -4.7906 -4.7905 0.1068 0.1084 0.5755 0.5756 1.4331 1.4353 2.3079 2.3135 3.7635 3.7752 4.4088 4.4119 5.7331 5.7439 7.0159 7.0165 8.2678 8.2948 8.6009 8.6244 k = 0.5000 0.2887 0.0138 ( 5026 PWs) bands (ev): -8.4128 -8.4128 -5.9950 -5.9949 -4.7889 -4.7889 0.1145 0.1153 0.5710 0.5710 1.4306 1.4317 2.2953 2.2981 3.7797 3.7855 4.4204 4.4221 5.7213 5.7269 7.0040 7.0044 8.2985 8.3135 8.5962 8.6095 k = 0.5000 0.2887-0.0000 ( 5010 PWs) bands (ev): -8.4128 -8.4128 -5.9952 -5.9952 -4.7883 -4.7883 0.1174 0.1174 0.5695 0.5695 1.4301 1.4301 2.2919 2.2919 3.7871 3.7871 4.4249 4.4249 5.7192 5.7192 7.0002 7.0002 8.3143 8.3143 8.5996 8.5996 k = 0.3333 0.5774-0.0000 ( 5052 PWs) bands (ev): -8.2830 -8.2629 -5.8875 -5.8672 -5.0280 -5.0070 0.1549 0.2054 0.6186 0.7537 1.1476 1.1879 2.3679 2.5486 2.7308 2.8351 3.1349 3.2990 7.0460 7.3160 8.1932 8.2644 8.2674 8.4110 10.6409 10.7842 k = 0.3333 0.5774 0.0138 ( 5055 PWs) bands (ev): -8.2830 -8.2629 -5.8875 -5.8671 -5.0279 -5.0069 0.1530 0.2031 0.6165 0.7521 1.1435 1.1851 2.3744 2.5542 2.7355 2.8393 3.1394 3.3027 7.0411 7.3103 8.1867 8.2601 8.2607 8.4059 10.6419 10.7841 k = 0.3333 0.5774 0.0275 ( 5061 PWs) bands (ev): -8.2830 -8.2628 -5.8873 -5.8670 -5.0276 -5.0066 0.1473 0.1963 0.6102 0.7474 1.1315 1.1766 2.3937 2.5710 2.7495 2.8521 3.1526 3.3137 7.0267 7.2934 8.1674 8.2382 8.2499 8.3910 10.6448 10.7838 k = 0.3333 0.5774 0.0413 ( 5049 PWs) bands (ev): -8.2829 -8.2628 -5.8871 -5.8668 -5.0270 -5.0061 0.1380 0.1851 0.6001 0.7397 1.1124 1.1630 2.4248 2.5985 2.7724 2.8730 3.1743 3.3319 7.0027 7.2654 8.1358 8.2025 8.2320 8.3665 10.6496 10.7833 k = 0.3333 0.5774 0.0551 ( 5043 PWs) bands (ev): -8.2828 -8.2626 -5.8868 -5.8665 -5.0263 -5.0055 0.1253 0.1700 0.5864 0.7292 1.0874 1.1449 2.4665 2.6359 2.8039 2.9019 3.2041 3.3569 6.9696 7.2268 8.0926 8.1539 8.2074 8.3333 10.6563 10.7830 k = 0.3333 0.5774 0.0688 ( 5043 PWs) bands (ev): -8.2826 -8.2625 -5.8864 -5.8661 -5.0254 -5.0046 0.1097 0.1515 0.5696 0.7163 1.0579 1.1230 2.5173 2.6825 2.8434 2.9382 3.2412 3.3884 6.9277 7.1781 8.0389 8.0937 8.1766 8.2920 10.6649 10.7830 k = 0.3333 0.5774 0.0826 ( 5055 PWs) bands (ev): -8.2825 -8.2624 -5.8860 -5.8657 -5.0244 -5.0036 0.0915 0.1300 0.5503 0.7012 1.0252 1.0981 2.5756 2.7373 2.8902 2.9813 3.2851 3.4257 6.8774 7.1198 7.9758 8.0233 8.1399 8.2438 10.6754 10.7837 k = 0.3333 0.5774 0.0963 ( 5055 PWs) bands (ev): -8.2823 -8.2622 -5.8855 -5.8652 -5.0232 -5.0024 0.0713 0.1063 0.5291 0.6843 0.9904 1.0711 2.6400 2.7992 2.9436 3.0305 3.3350 3.4683 6.8195 7.0528 7.9045 7.9444 8.0981 8.1896 10.6876 10.7853 k = 0.3333 0.5774 0.1101 ( 5055 PWs) bands (ev): -8.2821 -8.2620 -5.8850 -5.8646 -5.0219 -5.0012 0.0496 0.0810 0.5065 0.6661 0.9546 1.0426 2.7091 2.8672 3.0028 3.0853 3.3900 3.5157 6.7545 6.9780 7.8264 7.8586 8.0519 8.1305 10.7016 10.7880 k = 0.3333 0.5774 0.1239 ( 5049 PWs) bands (ev): -8.2819 -8.2618 -5.8844 -5.8640 -5.0204 -4.9998 0.0268 0.0545 0.4831 0.6469 0.9187 1.0135 2.7819 2.9404 3.0668 3.1447 3.4494 3.5670 6.6832 6.8962 7.7426 7.7677 8.0019 8.0675 10.7174 10.7921 k = 0.3333 0.5774 0.1376 ( 5046 PWs) bands (ev): -8.2816 -8.2615 -5.8837 -5.8634 -5.0189 -4.9983 0.0035 0.0276 0.4594 0.6272 0.8832 0.9842 2.8570 3.0177 3.1349 3.2079 3.5122 3.6216 6.6065 6.8085 7.6540 7.6738 7.9490 8.0018 10.7347 10.7976 k = 0.3333 0.5774 0.1514 ( 5034 PWs) bands (ev): -8.2814 -8.2613 -5.8831 -5.8628 -5.0174 -4.9969 -0.0199 0.0007 0.4358 0.6074 0.8489 0.9554 2.9335 3.0981 3.2061 3.2741 3.5776 3.6789 6.5253 6.7160 7.5611 7.5794 7.8940 7.9344 10.7536 10.8047 k = 0.3333 0.5774 0.1652 ( 5028 PWs) bands (ev): -8.2811 -8.2611 -5.8824 -5.8621 -5.0158 -4.9954 -0.0430 -0.0257 0.4127 0.5879 0.8162 0.9275 3.0103 3.1804 3.2793 3.3423 3.6450 3.7379 6.4406 6.6199 7.4647 7.4865 7.8379 7.8663 10.7738 10.8131 k = 0.3333 0.5774 0.1789 ( 5046 PWs) bands (ev): -8.2809 -8.2608 -5.8818 -5.8615 -5.0143 -4.9939 -0.0654 -0.0511 0.3906 0.5689 0.7853 0.9009 3.0862 3.2634 3.3534 3.4115 3.7134 3.7982 6.3536 6.5215 7.3673 7.3958 7.7817 7.7987 10.7950 10.8229 k = 0.3333 0.5774 0.1927 ( 5046 PWs) bands (ev): -8.2807 -8.2606 -5.8812 -5.8609 -5.0128 -4.9924 -0.0866 -0.0752 0.3697 0.5508 0.7568 0.8759 3.1604 3.3458 3.4273 3.4805 3.7820 3.8587 6.2654 6.4221 7.2711 7.3078 7.7262 7.7326 10.8170 10.8337 k = 0.3333 0.5774 0.2064 ( 5052 PWs) bands (ev): -8.2805 -8.2604 -5.8806 -5.8603 -5.0113 -4.9910 -0.1065 -0.0976 0.3504 0.5340 0.7306 0.8529 3.2315 3.4262 3.4996 3.5482 3.8500 3.9189 6.1774 6.3233 7.1780 7.2236 7.6691 7.6726 10.8393 10.8454 k = 0.3333 0.5774 0.2202 ( 5046 PWs) bands (ev): -8.2802 -8.2602 -5.8800 -5.8597 -5.0100 -4.9897 -0.1246 -0.1180 0.3328 0.5185 0.7072 0.8320 3.2985 3.5030 3.5687 3.6132 3.9165 3.9778 6.0912 6.2267 7.0900 7.1445 7.6093 7.6219 10.8575 10.8614 k = 0.3333 0.5774 0.2340 ( 5040 PWs) bands (ev): -8.2801 -8.2600 -5.8795 -5.8592 -5.0087 -4.9886 -0.1409 -0.1362 0.3171 0.5047 0.6866 0.8136 3.3600 3.5743 3.6331 3.6741 3.9804 4.0345 6.0086 6.1344 7.0086 7.0719 7.5544 7.5752 10.8695 10.8828 k = 0.3333 0.5774 0.2477 ( 5040 PWs) bands (ev): -8.2799 -8.2599 -5.8791 -5.8588 -5.0077 -4.9875 -0.1549 -0.1519 0.3036 0.4927 0.6690 0.7977 3.4150 3.6385 3.6910 3.7294 4.0403 4.0876 5.9317 6.0485 6.9357 7.0073 7.5056 7.5335 10.8810 10.9027 k = 0.3333 0.5774 0.2615 ( 5049 PWs) bands (ev): -8.2798 -8.2597 -5.8787 -5.8584 -5.0067 -4.9866 -0.1667 -0.1650 0.2924 0.4827 0.6545 0.7845 3.4621 3.6937 3.7410 3.7775 4.0946 4.1357 5.8630 5.9717 6.8729 6.9520 7.4639 7.4977 10.8914 10.9205 k = 0.3333 0.5774 0.2753 ( 5037 PWs) bands (ev): -8.2796 -8.2596 -5.8784 -5.8581 -5.0060 -4.9859 -0.1759 -0.1753 0.2836 0.4747 0.6431 0.7742 3.5002 3.7383 3.7815 3.8169 4.1410 4.1767 5.8051 5.9071 6.8220 6.9074 7.4302 7.4689 10.9001 10.9353 k = 0.3333 0.5774 0.2890 ( 5028 PWs) bands (ev): -8.2796 -8.2595 -5.8782 -5.8579 -5.0055 -4.9854 -0.1828 -0.1826 0.2772 0.4690 0.6349 0.7667 3.5283 3.7712 3.8113 3.8462 4.1769 4.2085 5.7609 5.8578 6.7844 6.8747 7.4055 7.4477 10.9068 10.9465 k = 0.3333 0.5774 0.3028 ( 5022 PWs) bands (ev): -8.2795 -8.2595 -5.8781 -5.8578 -5.0052 -4.9851 -0.1873 -0.1867 0.2734 0.4656 0.6300 0.7622 3.5455 3.7912 3.8296 3.8643 4.1998 4.2286 5.7331 5.8268 6.7613 6.8546 7.3905 7.4347 10.9110 10.9535 k = 0.3333 0.5774 0.3165 ( 4998 PWs) bands (ev): -8.2795 -8.2595 -5.8780 -5.8577 -5.0050 -4.9850 -0.1888 -0.1880 0.2721 0.4644 0.6283 0.7607 3.5513 3.7980 3.8357 3.8705 4.2077 4.2356 5.7236 5.8161 6.7535 6.8479 7.3854 7.4304 10.9124 10.9559 Writing output data file BiTeI.save init_run : 1.16s CPU 10.56s WALL ( 1 calls) electrons : 196.60s CPU 202.75s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.05s WALL ( 1 calls) potinit : 0.20s CPU 1.65s WALL ( 1 calls) Called by electrons: c_bands : 196.58s CPU 202.50s WALL ( 1 calls) v_of_rho : 0.04s CPU 1.01s WALL ( 1 calls) v_h : 0.01s CPU 0.01s WALL ( 1 calls) v_xc : 0.03s CPU 0.53s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.16s WALL ( 310 calls) cegterg : 169.15s CPU 171.23s WALL ( 594 calls) Called by sum_band: Called by *egterg: h_psi : 108.19s CPU 113.57s WALL ( 10114 calls) g_psi : 0.25s CPU 0.35s WALL ( 9210 calls) cdiaghg : 40.60s CPU 38.28s WALL ( 9520 calls) cegterg:over : 12.97s CPU 11.78s WALL ( 9210 calls) cegterg:upda : 1.46s CPU 3.33s WALL ( 9210 calls) cegterg:last : 1.13s CPU 1.74s WALL ( 1524 calls) Called by h_psi: h_psi:vloc : 99.12s CPU 103.66s WALL ( 10114 calls) h_psi:vnl : 9.01s CPU 9.63s WALL ( 10114 calls) add_vuspsi : 1.33s CPU 2.63s WALL ( 10114 calls) General routines calbec : 7.65s CPU 6.94s WALL ( 10114 calls) fft : 0.18s CPU 1.21s WALL ( 13 calls) fftw : 95.92s CPU 99.09s WALL ( 488308 calls) davcio : 0.04s CPU 1.91s WALL ( 620 calls) Parallel routines fft_scatter : 62.63s CPU 62.75s WALL ( 488321 calls) PWSCF : 3m48.83s CPU 4m59.94s WALL This run was terminated on: 22:40:44 7Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=